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Datasets:
UoLiverpool
/
Alex_MP_20_M_LED

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The dataset generation failed because of a cast error
Error code:   DatasetGenerationCastError
Exception:    DatasetGenerationCastError
Message:      An error occurred while generating the dataset

All the data files must have the same columns, but at some point there are 21 new columns ({'CNdiv_Nat', 'entropy_gaus_posi', 'leaf_av', 'chemical_system', 'n_elements', 'CNdiv_Nel', 'target_energy', 'CH', 'material_id', 'Unnamed: 0', 'Unnamed: 0.1', 'entropy_poly', 'leaf_sum', 'n_atoms', 'CNdiv', 'reduced_formula', 'entropy_posi', 'cif', 'leafs_one', 'composition', 'entropy_sum'}) and 1 missing columns ({"compactness was presented as 'target_energy'"}).

This happened while the csv dataset builder was generating data using

zip://alex_entropy_159/test.csv::/tmp/hf-datasets-cache/medium/datasets/30042805776741-config-parquet-and-info-UoLiverpool-Alex_MP_20_M_-9bdc083d/hub/datasets--UoLiverpool--Alex_MP_20_M_LED/snapshots/bbec985a7d632d2a8d8c8663c992c1783b90dbce/alex_mp_20_MLED.zip

Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback:    Traceback (most recent call last):
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1871, in _prepare_split_single
                  writer.write_table(table)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 643, in write_table
                  pa_table = table_cast(pa_table, self._schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2293, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2241, in cast_table_to_schema
                  raise CastError(
              datasets.table.CastError: Couldn't cast
              Unnamed: 0.1: int64
              Unnamed: 0: int64
              material_id: string
              reduced_formula: string
              chemical_system: string
              n_atoms: int64
              cif: string
              CH: double
              n_elements: int64
              composition: string
              leaf_av: string
              CNdiv: int64
              CNdiv_Nat: double
              CNdiv_Nel: double
              target_energy: double
              leaf_sum: double
              leafs_one: string
              entropy_posi: double
              entropy_poly: double
              entropy_gaus_posi: double
              entropy_sum: double
              -- schema metadata --
              pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 2773
              to
              {"compactness was presented as 'target_energy'": Value(dtype='null', id=None)}
              because column names don't match
              
              During handling of the above exception, another exception occurred:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1436, in compute_config_parquet_and_info_response
                  parquet_operations = convert_to_parquet(builder)
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1053, in convert_to_parquet
                  builder.download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 925, in download_and_prepare
                  self._download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1001, in _download_and_prepare
                  self._prepare_split(split_generator, **prepare_split_kwargs)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1742, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1873, in _prepare_split_single
                  raise DatasetGenerationCastError.from_cast_error(
              datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
              
              All the data files must have the same columns, but at some point there are 21 new columns ({'CNdiv_Nat', 'entropy_gaus_posi', 'leaf_av', 'chemical_system', 'n_elements', 'CNdiv_Nel', 'target_energy', 'CH', 'material_id', 'Unnamed: 0', 'Unnamed: 0.1', 'entropy_poly', 'leaf_sum', 'n_atoms', 'CNdiv', 'reduced_formula', 'entropy_posi', 'cif', 'leafs_one', 'composition', 'entropy_sum'}) and 1 missing columns ({"compactness was presented as 'target_energy'"}).
              
              This happened while the csv dataset builder was generating data using
              
              zip://alex_entropy_159/test.csv::/tmp/hf-datasets-cache/medium/datasets/30042805776741-config-parquet-and-info-UoLiverpool-Alex_MP_20_M_-9bdc083d/hub/datasets--UoLiverpool--Alex_MP_20_M_LED/snapshots/bbec985a7d632d2a8d8c8663c992c1783b90dbce/alex_mp_20_MLED.zip
              
              Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)

Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.

Unnamed: 0.1
int64
Unnamed: 0
int64
material_id
string
reduced_formula
string
chemical_system
string
n_atoms
int64
cif
string
CH
float64
n_elements
int64
composition
string
leaf_av
string
CNdiv
int64
CNdiv_Nat
float64
CNdiv_Nel
float64
target_energy
float64
leaf_sum
float64
leafs_one
string
entropy_posi
float64
entropy_poly
float64
entropy_gaus_posi
float64
entropy_sum
float64
132,225
132,225
alex<agm003522938>
Re2AgO8
Ag-O-Re
11
# generated using pymatgen data_Re2AgO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42616854 _cell_length_b 6.31891954 _cell_length_c 6.31891954 _cell_angle_alpha 85.60481591 _cell_angle_beta 83.63359222 _cell_angle_gamma 83.63359222 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2AgO8 _chemical_formula_sum 'Re2 Ag1 O8' _cell_volume 213.54158899 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.40400551 0.22435450 0.22435450 1 Re Re1 1 0.59599449 0.77564550 0.77564550 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.71419718 0.69052154 0.01973923 1 O O4 1 0.28580282 0.98026077 0.30947846 1 O O5 1 0.73939656 0.18921456 0.18921456 1 O O6 1 0.26060344 0.81078544 0.81078544 1 O O7 1 0.71419718 0.01973923 0.69052154 1 O O8 1 0.28580282 0.30947846 0.98026077 1 O O9 1 0.30635915 0.41013510 0.41013510 1 O O10 1 0.69364085 0.58986490 0.58986490 1
69.002359
3
Re2 Ag1 O8
[0.21918181818181823, 0.24340909090909094, 0.1908636363636364, 0.13295454545454544, 0.09559090909090907, 0.10472727272727268, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.019045454545454546, 0.17449999999999996, 0.003181818181818182, 0.0445, 0.04631818181818177, 0.10031818181818183, 0.09140909090909091, 0.11231818181818178, 0.07218181818181818, 0.0662272727272727, 0.050772727272727275, 0.0005000000000000001, 0.0005000000000000001, 0.013954545454545454, 0.11222727272727272, 0.06754545454545453, 0.08213636363636365, 0.12231818181818181, 0.018863636363636364, 0.030681818181818185, 0.01731818181818182, 0.038818181818181814, 0.04754545454545455, 0.08413636363636363, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
2
0.181818
0.666667
0.21
1
2.0 4.0 0.0 2.0 0.0 1.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.698668
2.186705
6.486246
8.672951
26,966
26,966
alex<agm002231831>
Cs3FeO4
Cs-Fe-O
8
# generated using pymatgen data_Cs3FeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40966738 _cell_length_b 6.40966738 _cell_length_c 6.80110117 _cell_angle_alpha 118.11369808 _cell_angle_beta 118.11369808 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3FeO4 _chemical_formula_sum 'Cs3 Fe1 O4' _cell_volume 208.32810366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.25000000 0.75000000 0.50000000 1 Cs Cs2 1 0.50000000 0.50000000 0.00000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.08027038 0.74384180 0.82411218 1 O O5 1 0.25615820 0.25615820 0.17588782 1 O O6 1 0.91972962 0.91972962 0.17588782 1 O O7 1 0.74384180 0.08027038 0.82411218 1
53.126141
3
Cs3 Fe1 O4
[0.1845, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.10837499999999999, 0.37012500000000004, 0.06209375, 0.15862499999999996, 0.167375, 0.068, 0.085, 0.0815, 0.0835, 0.07100000000000001, 0.068, 0.095, 0.07, 0.0005, 0.0005, 0.036375000000000005, 0.073375, 0.0495, 0.029875, 0.0585, 0.0495, 0.0005, 0.0005, 0.0005, 0.21449999999999997, 0.021593750000000002, 0.07396875, 0.097375]
2
0.25
0.666667
1.13
1
4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.054401
1.405639
6.704409
8.110049
70,956
70,956
alex<agm002226643>
ZrNi5
Ni-Zr
6
# generated using pymatgen data_ZrNi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94341805 _cell_length_b 4.74203384 _cell_length_c 4.74203384 _cell_angle_alpha 120.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNi5 _chemical_formula_sum 'Zr1 Ni5' _cell_volume 76.79496540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.66666667 0.33333333 1 Ni Ni3 1 0.00000000 0.50000000 0.50000000 1 Ni Ni4 1 0.50000000 0.33333333 0.66666667 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
32.308145
2
Zr1 Ni5
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.2833333333333333, 0.04629166666666667, 0.034125, 0.0005, 0.0005, 0.08216666666666667, 0.115, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.7158333333333333, 0.03566666666666667, 0.074875, 0.41183333333333333]
3
0.5
1.5
0.87
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.802123
0.650023
6.490016
7.140039
233,117
233,117
alex<agm001230874>
TbY2Er
Er-Tb-Y
4
# generated using pymatgen data_TbY2Er _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03884437 _cell_length_b 5.03884437 _cell_length_c 5.04601383 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbY2Er _chemical_formula_sum 'Tb1 Y2 Er1' _cell_volume 128.11805200 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.50000000 0.50000000 1 Y Y1 1 0.00000000 0.50000000 0.00000000 1 Y Y2 1 0.50000000 0.00000000 0.00000000 1 Er Er3 1 0.00000000 0.00000000 0.50000000 1
30.220848
3
Tb1 Y2 Er1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9995, 0.0005, 0.1905, 0.5735000000000001]
2
0.5
0.666667
0.73
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.572578
0
6.557842
6.557842
47,437
47,437
alex<agm004939679>
Rb2ScTlI6
I-Rb-Sc-Tl
10
# generated using pymatgen data_Rb2ScTlI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76731033 _cell_length_b 8.76731033 _cell_length_c 8.76731033 _cell_angle_alpha 60.33155023 _cell_angle_beta 60.33155023 _cell_angle_gamma 60.33155023 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ScTlI6 _chemical_formula_sum 'Rb2 Sc1 Tl1 I6' _cell_volume 480.09779470 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.45578964 0.45578964 0.45578964 1 Rb Rb1 1 0.96463515 0.96463515 0.96463515 1 Sc Sc2 1 0.67828446 0.67828446 0.67828446 1 Tl Tl3 1 0.18318134 0.18318134 0.18318134 1 I I4 1 0.81934717 0.98983535 0.45462396 1 I I5 1 0.98983535 0.45462396 0.81934717 1 I I6 1 0.45462396 0.81934717 0.98983535 1 I I7 1 0.36133781 0.88978154 0.54150069 1 I I8 1 0.88978154 0.54150069 0.36133781 1 I I9 1 0.54150069 0.36133781 0.88978154 1
12.064518
4
Rb2 Sc1 Tl1 I6
[0.09769999999999998, 0.0005000000000000001, 0.0008, 0.035300000000000005, 0.5021000000000001, 0.19820000000000002, 0.1407, 0.17999999999999997, 0.12290000000000001, 0.20892499999999997, 0.2666, 0.209825, 0.2426, 0.23299999999999996, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.10289999999999996, 0.2436000000000001, 0.16474999999999998, 0.13299999999999995, 0.15449999999999997, 0.0002, 0.11539999999999999, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.113675, 0.12195, 0.19370000000000004, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
7
0.7
1.75
0.47
1
0.0 0.0 0.0 0.0 6.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0
7.077199
1.570951
6.745131
8.316082
365,506
365,506
alex<agm004530602>
La2MgIn3Ag4
Ag-In-La-Mg
10
# generated using pymatgen data_La2MgIn3Ag4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51256773 _cell_length_b 4.51256773 _cell_length_c 12.25341284 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgIn3Ag4 _chemical_formula_sum 'La2 Mg1 In3 Ag4' _cell_volume 249.51952323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.00000000 0.24007042 1 La La1 1 0.00000000 0.50000000 0.75992958 1 Mg Mg2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.50000000 1 In In4 1 0.50000000 0.00000000 0.86410086 1 In In5 1 0.00000000 0.50000000 0.13589914 1 Ag Ag6 1 0.50000000 0.50000000 0.00000000 1 Ag Ag7 1 0.00000000 0.00000000 0.00000000 1 Ag Ag8 1 0.50000000 0.00000000 0.63968269 1 Ag Ag9 1 0.00000000 0.50000000 0.36031731 1
74.958702
4
La2 Mg1 In3 Ag4
[0.01, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.04510000000000001, 0.38965, 0.00745, 0.09724999999999998, 0.10149999999999999, 0.1163, 0.048900000000000006, 0.033100000000000004, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.10759999999999999, 0.34650000000000014, 0.005849999999999999, 0.0495, 0.11349999999999998, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.3063, 0.0039, 0.04365, 0.1603]
3
0.3
0.75
0.77
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.988288
1.521928
6.653105
8.175033
587,829
587,829
alex<agm003591759>
Sr(SiNi)4
Ni-Si-Sr
18
# generated using pymatgen data_Sr(SiNi)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69144333 _cell_length_b 5.69144333 _cell_length_c 7.90608698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(SiNi)4 _chemical_formula_sum 'Sr2 Si8 Ni8' _cell_volume 256.09813781 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.50000000 0.50000000 0.50000000 1 Si Si2 1 0.50000000 0.79378847 0.82724592 1 Si Si3 1 0.50000000 0.20621153 0.82724592 1 Si Si4 1 0.79378847 0.50000000 0.17275408 1 Si Si5 1 0.20621153 0.50000000 0.17275408 1 Si Si6 1 0.29378847 0.00000000 0.32724592 1 Si Si7 1 0.70621153 0.00000000 0.32724592 1 Si Si8 1 0.00000000 0.29378847 0.67275408 1 Si Si9 1 0.00000000 0.70621153 0.67275408 1 Ni Ni10 1 0.22946809 0.50000000 0.88024787 1 Ni Ni11 1 0.77053191 0.50000000 0.88024787 1 Ni Ni12 1 0.50000000 0.77053191 0.11975213 1 Ni Ni13 1 0.50000000 0.22946809 0.11975213 1 Ni Ni14 1 0.00000000 0.72946809 0.38024787 1 Ni Ni15 1 0.00000000 0.27053191 0.38024787 1 Ni Ni16 1 0.27053191 0.00000000 0.61975213 1 Ni Ni17 1 0.72946809 0.00000000 0.61975213 1
46.762629
3
Sr2 Si8 Ni8
[0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.002583333333333334, 0.002805555555555556, 0.0005000000000000002, 0.00438888888888889, 0.0046944444444444455, 0.08316666666666668, 0.16405555555555557, 0.24227777777777781, 0.24138888888888888, 0.2311666666666666, 0.35961111111111116, 0.0005000000000000002, 0.0005000000000000002, 0.00525, 0.16627777777777777, 0.13594444444444445, 0.12761111111111115, 0.3053888888888888, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002]
5
0.277778
1.666667
0.76
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 8.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.670545
1.392147
6.428034
7.820182
478,430
478,430
alex<agm004841285>
La2PrScP4
La-P-Pr-Sc
8
# generated using pymatgen data_La2PrScP4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15000935 _cell_length_b 7.15784515 _cell_length_c 7.16101878 _cell_angle_alpha 109.40020840 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2PrScP4 _chemical_formula_sum 'La2 Pr1 Sc1 P4' _cell_volume 200.64107913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 Pr Pr2 1 0.50000000 0.00000000 0.50000000 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.50000000 0.23119183 0.23248170 1 P P5 1 0.50000000 0.76880817 0.76751830 1 P P6 1 0.00000000 0.76114199 0.24179492 1 P P7 1 0.00000000 0.23885801 0.75820508 1
65.091791
4
La2 Pr1 Sc1 P4
[0.01025, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.158, 0.043000000000000003, 0.2285, 0.20275, 0.1635, 0.0005, 0.0005, 0.0005, 0.192, 0.9349999999999999, 0.448, 0.10924999999999999, 0.209, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
5
0.625
1.25
0.61
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.974143
0.811278
6.756922
7.5682
338,073
338,073
alex<agm003657770>
Sr4BiI5
Bi-I-Sr
10
# generated using pymatgen data_Sr4BiI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85034821 _cell_length_b 9.55178739 _cell_length_c 10.74585673 _cell_angle_alpha 104.52475603 _cell_angle_beta 103.04313685 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4BiI5 _chemical_formula_sum 'Sr4 Bi1 I5' _cell_volume 468.65830905 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33658088 0.89668352 0.67316175 1 Sr Sr1 1 0.99748716 0.75946401 0.99497433 1 Sr Sr2 1 0.66341912 0.10331648 0.32683825 1 Sr Sr3 1 0.00251284 0.24053599 0.00502567 1 Bi Bi4 1 0.50000000 0.00000000 1.00000000 1 I I5 1 0.83187266 0.65977970 0.66374532 1 I I6 1 0.83078572 0.14377909 0.66157143 1 I I7 1 0.16921428 0.85622091 0.33842857 1 I I8 1 0.50000000 0.50000000 1.00000000 1 I I9 1 0.16812734 0.34022030 0.33625468 1
0
3
Sr4 Bi1 I5
[0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.005050000000000001, 0.035300000000000005, 0.09809999999999999, 0.2177, 0.067, 0.29125, 0.22000000000000003, 0.1814, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.09689999999999997, 0.4662999999999998, 0.2173000000000001, 0.0697, 0.06749999999999999, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.25945, 0.039900000000000005, 0.053700000000000005, 0.0655]
6
0.6
2
0.45
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0
7.107503
1.760964
6.69455
8.455514
229,222
229,222
alex<agm003057637>
RbBrCl3
Br-Cl-Rb
20
# generated using pymatgen data_RbBrCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77896969 _cell_length_b 9.97514904 _cell_length_c 11.15322524 _cell_angle_alpha 113.24932484 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBrCl3 _chemical_formula_sum 'Rb4 Br4 Cl12' _cell_volume 795.17181145 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.86984903 0.70918526 0.42667001 1 Rb Rb1 1 0.13015097 0.29081474 0.57332999 1 Rb Rb2 1 0.36984903 0.29081474 0.07332999 1 Rb Rb3 1 0.63015097 0.70918526 0.92667001 1 Br Br4 1 0.32009688 0.78693100 0.26163904 1 Br Br5 1 0.67990312 0.21306900 0.73836096 1 Br Br6 1 0.82009688 0.21306900 0.23836096 1 Br Br7 1 0.17990312 0.78693100 0.76163904 1 Cl Cl8 1 0.91925287 0.05319935 0.66979762 1 Cl Cl9 1 0.08074713 0.94680065 0.33020238 1 Cl Cl10 1 0.41925287 0.94680065 0.83020238 1 Cl Cl11 1 0.58074713 0.05319935 0.16979762 1 Cl Cl12 1 0.56966540 0.62243756 0.18874249 1 Cl Cl13 1 0.43033460 0.37756244 0.81125751 1 Cl Cl14 1 0.06966540 0.37756244 0.31125751 1 Cl Cl15 1 0.93033460 0.62243756 0.68874249 1 Cl Cl16 1 0.08466400 0.57456525 0.06654286 1 Cl Cl17 1 0.91533600 0.42543475 0.93345714 1 Cl Cl18 1 0.58466400 0.42543475 0.43345714 1 Cl Cl19 1 0.41533600 0.57456525 0.56654286 1
27.621124
3
Rb4 Br4 Cl12
[0.18165, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.045700000000000005, 0.3375000000000001, 0.0733, 0.12445000000000003, 0.3399, 0.15010000000000004, 0.11390000000000003, 0.15650000000000008, 0.21469999999999997, 0.16790000000000002, 0.1927, 0.1929, 0.2660999999999999, 0.1866500000000001, 0.13310000000000005, 0.13130000000000003, 0.07709999999999999, 0.05909999999999997, 0.008450000000000001, 0.042100000000000005, 0.07185000000000001, 0.09930000000000001, 0.11979999999999998, 0.07505000000000002, 0.12325, 0.13429999999999997, 0.04729999999999997, 0.06609999999999998, 0.07809999999999997, 0.2293, 0.048299999999999996, 0.06805000000000003, 0.0931]
5
0.25
1.666667
0.37
1
0.0 0.0 0.0 0.0 0.0 8.0 0.0 4.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.568377
1.921928
6.304864
8.226793
575,434
575,434
alex<agm002201842>
SrCoC2
C-Co-Sr
4
# generated using pymatgen data_SrCoC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71942886 _cell_length_b 3.71942886 _cell_length_c 4.24714013 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.82394530 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCoC2 _chemical_formula_sum 'Sr1 Co1 C2' _cell_volume 56.79998968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.99882072 0.00117928 0.00000000 1 Co Co1 1 0.61973914 0.38026086 0.50000000 1 C C2 1 0.14808492 0.55158793 0.50000000 1 C C3 1 0.44841207 0.85191508 0.50000000 1
28.228918
3
Sr1 Co1 C2
[0.14250000000000002, 0.03925, 0.20199999999999996, 0.21874999999999994, 0.009687500000000002, 0.0017500000000000003, 0.018375000000000002, 0.0005, 0.0375, 0.04, 0.0745, 0.0221875, 0.04125, 0.0395, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.066, 0.095, 0.0017500000000000003, 0.10275000000000001, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0315, 0.051000000000000004, 0.0555, 0.05625, 0.026250000000000002, 0.0061875, 0.03875]
2
0.5
0.666667
0.82
1
2.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.893184
1.5
6.500395
8.000395
528,129
528,129
alex<agm005132633>
Sc2NbSi2Ru5
Nb-Ru-Sc-Si
20
# generated using pymatgen data_Sc2NbSi2Ru5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21857060 _cell_length_b 9.84062347 _cell_length_c 9.84062347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2NbSi2Ru5 _chemical_formula_sum 'Sc4 Nb2 Si4 Ru10' _cell_volume 311.67952185 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.17251555 0.67251555 1 Sc Sc1 1 0.00000000 0.82748445 0.32748445 1 Sc Sc2 1 0.00000000 0.32748445 0.17251555 1 Sc Sc3 1 0.00000000 0.67251555 0.82748445 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.00000000 0.50000000 0.50000000 1 Si Si6 1 0.00000000 0.62748134 0.12748134 1 Si Si7 1 0.00000000 0.37251866 0.87251866 1 Si Si8 1 0.00000000 0.87251866 0.62748134 1 Si Si9 1 1.00000000 0.12748134 0.37251866 1 Ru Ru10 1 0.50000000 0.06881608 0.20711760 1 Ru Ru11 1 0.50000000 0.93118392 0.79288240 1 Ru Ru12 1 0.50000000 0.79288240 0.06881608 1 Ru Ru13 1 0.50000000 0.43118392 0.70711760 1 Ru Ru14 1 0.50000000 0.20711760 0.93118392 1 Ru Ru15 1 0.50000000 0.56881608 0.29288240 1 Ru Ru16 1 0.50000000 0.70711760 0.56881608 1 Ru Ru17 1 0.50000000 0.29288240 0.43118392 1 Ru Ru18 1 0.50000000 0.00000000 0.50000000 1 Ru Ru19 1 0.50000000 0.50000000 0.00000000 1
0
4
Sc4 Nb2 Si4 Ru10
[0.007850000000000001, 0.37770000000000004, 0.1437, 0.0176, 0.0005000000000000002, 0.0005000000000000002, 0.0079, 0.0005000000000000002, 0.0153, 0.37670000000000003, 0.09290000000000001, 0.39570000000000005, 0.281, 0.15580000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.012100000000000001, 0.049699999999999966, 0.09449999999999999, 0.05129999999999997, 0.08489999999999998, 0.09919999999999997, 0.04419999999999996, 0.007850000000000001, 0.03049999999999997, 0.05509999999999998, 0.0221, 0.02599999999999996, 0.05539999999999997, 0.02465, 0.0131, 0.038899999999999976, 0.2318000000000001, 0.03130000000000001, 0.032200000000000006, 0.08509999999999998]
5
0.25
1.25
0.67
1
0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 20.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.043916
2.121928
6.582871
8.704799
490,518
490,518
alex<agm004707065>
RbB4(PbO4)3
B-O-Pb-Rb
20
# generated using pymatgen data_RbB4(PbO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64266747 _cell_length_b 6.64266747 _cell_length_c 6.64266747 _cell_angle_alpha 101.34128600 _cell_angle_beta 101.34128600 _cell_angle_gamma 101.34128600 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbB4(PbO4)3 _chemical_formula_sum 'Rb1 B4 Pb3 O12' _cell_volume 273.20001917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.50000000 0.96045807 0.03954193 1 B B2 1 0.96045807 0.03954193 0.50000000 1 B B3 1 0.03954193 0.50000000 0.96045807 1 B B4 1 0.50000000 0.50000000 0.50000000 1 Pb Pb5 1 1.00000000 0.53548782 0.46451218 1 Pb Pb6 1 0.53548782 0.46451218 0.00000000 1 Pb Pb7 1 0.46451218 0.00000000 0.53548782 1 O O8 1 0.63536596 0.50000000 0.36463404 1 O O9 1 0.09974601 0.90025399 0.50000000 1 O O10 1 0.50000000 0.09974601 0.90025399 1 O O11 1 0.90025399 0.50000000 0.09974601 1 O O12 1 0.20445644 0.41149950 0.01534164 1 O O13 1 0.01534164 0.20445644 0.41149950 1 O O14 1 0.41149950 0.01534164 0.20445644 1 O O15 1 0.98465836 0.58850050 0.79554356 1 O O16 1 0.79554356 0.98465836 0.58850050 1 O O17 1 0.58850050 0.79554356 0.98465836 1 O O18 1 0.36463404 0.63536596 0.50000000 1 O O19 1 0.50000000 0.36463404 0.63536596 1
84.565061
4
Rb1 B4 Pb3 O12
[0.23135000000000003, 0.1184000000000001, 0.160475, 0.242, 0.19399999999999998, 0.03215, 0.19760000000000003, 0.07965, 0.018000000000000002, 0.03162499999999999, 0.04039999999999999, 0.04789999999999999, 0.0371, 0.005, 0.0665, 0.06871249999999998, 0.06334999999999999, 0.11479999999999999, 0.16635000000000005, 0.11506250000000004, 0.023299999999999998, 0.02509999999999999, 0.0012500000000000005, 0.0338, 0.0160625, 0.022549999999999997, 0.015500000000000003, 0.04441250000000001, 0.06305000000000002, 0.04820000000000001, 0.019700000000000002, 0.024200000000000003, 0.0173, 0.08039999999999997, 0.008712500000000001, 0.08239999999999996, 0.03624999999999996]
2
0.1
0.5
0.54
1
5.0 0.0 3.0 0.0 6.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 20.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0
7.00049
2.328213
6.50406
8.832273
335,309
335,309
alex<agm003000165>
Na2P2Pt
Na-P-Pt
10
# generated using pymatgen data_Na2P2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81145605 _cell_length_b 6.11230260 _cell_length_c 6.11230260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2P2Pt _chemical_formula_sum 'Na4 P4 Pt2' _cell_volume 179.75716760 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.67891009 0.17891009 1 Na Na1 1 0.50000000 0.82108991 0.67891009 1 Na Na2 1 0.50000000 0.32108991 0.82108991 1 Na Na3 1 0.50000000 0.17891009 0.32108991 1 P P4 1 0.00000000 0.86922628 0.36922628 1 P P5 1 0.00000000 0.63077372 0.86922628 1 P P6 1 0.00000000 0.13077372 0.63077372 1 P P7 1 0.00000000 0.36922628 0.13077372 1 Pt Pt8 1 0.00000000 0.00000000 0.00000000 1 Pt Pt9 1 0.00000000 0.50000000 0.50000000 1
0
3
Na4 P4 Pt2
[0.0225, 0.08089999999999997, 0.3481000000000001, 0.32570000000000016, 0.011600000000000003, 0.0021000000000000003, 0.33730000000000004, 0.1541, 0.0337, 0.2003, 0.013900000000000001, 0.2003, 0.1337, 0.10029999999999999, 0.1121, 0.061299999999999986, 0.07329999999999999, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0369, 0.022000000000000002, 0.11929999999999999, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.1343, 0.005050000000000001, 0.0263, 0.0769]
5
0.5
1.666667
0.75
1
0.0 0.0 4.0 0.0 0.0 0.0 4.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.634526
1.521928
6.435567
7.957495
621,466
621,466
alex<agm002702605>
Hf2MnZn
Hf-Mn-Zn
4
# generated using pymatgen data_Hf2MnZn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57631260 _cell_length_b 4.57631260 _cell_length_c 4.57631260 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2MnZn _chemical_formula_sum 'Hf2 Mn1 Zn1' _cell_volume 67.76915194 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.75000000 0.75000000 0.75000000 1 Hf Hf1 1 0.25000000 0.25000000 0.25000000 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
78.13767
3
Hf2 Mn1 Zn1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9995, 0.4335, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.5
0.666667
0.78
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.765396
0
6.697165
6.697165
536,053
536,053
alex<agm001623313>
MgCuHPd2
Cu-H-Mg-Pd
5
# generated using pymatgen data_MgCuHPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96439115 _cell_length_b 3.96439115 _cell_length_c 4.01038760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuHPd2 _chemical_formula_sum 'Mg1 Cu1 H1 Pd2' _cell_volume 63.02884451 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 0.00000000 0.50000000 0.00000000 1 Pd Pd4 1 0.50000000 0.00000000 0.00000000 1
77.37911
4
Mg1 Cu1 H1 Pd2
[0.0005, 0.0005, 0.0005, 0.0005, 0.07010000000000001, 0.5999000000000001, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.040100000000000004, 0.19889999999999997, 0.0997, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.19889999999999994, 0.0015000000000000002, 0.0383, 0.11449999999999996]
1
0.2
0.25
0.75
1
0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.011001
1.370951
6.570018
7.940968
225,369
225,369
alex<agm005009700>
NaLi2HgBi
Bi-Hg-Li-Na
10
# generated using pymatgen data_NaLi2HgBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86472889 _cell_length_b 6.50331812 _cell_length_c 8.79007660 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.96369310 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLi2HgBi _chemical_formula_sum 'Na2 Li4 Hg2 Bi2' _cell_volume 257.90707029 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.46559959 0.93119917 0.75000000 1 Na Na1 1 0.53440041 0.06880083 0.25000000 1 Li Li2 1 0.22140608 0.44281216 0.92047030 1 Li Li3 1 0.77859392 0.55718784 0.07952970 1 Li Li4 1 0.22140608 0.44281216 0.57952970 1 Li Li5 1 0.77859392 0.55718784 0.42047030 1 Hg Hg6 1 0.00000000 0.00000000 0.00000000 1 Hg Hg7 1 0.00000000 0.00000000 0.50000000 1 Bi Bi8 1 0.74124436 0.48248871 0.75000000 1 Bi Bi9 1 0.25875564 0.51751129 0.25000000 1
61.722946
4
Na2 Li4 Hg2 Bi2
[0.015200000000000002, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.023700000000000002, 0.2003, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.21430000000000002, 0.1841, 0.0857, 0.5368999999999999, 0.3377, 0.09664999999999999, 0.33249999999999996, 0.02965, 0.06609999999999996, 0.06889999999999996, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0037000000000000006, 0.028500000000000004, 0.06910000000000001, 0.3307, 0.06119999999999999, 0.10669999999999999, 0.17109999999999997]
6
0.6
1.5
0.63
1
0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 4.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 8.0 0.0 0.0 0.0
6.902595
1.921928
6.387437
8.309365
57,917
57,917
alex<agm002088774>
InPb
In-Pb
2
# generated using pymatgen data_InPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45439030 _cell_length_b 3.47840238 _cell_length_c 6.03504668 _cell_angle_alpha 88.86509390 _cell_angle_beta 73.70822536 _cell_angle_gamma 60.29868081 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPb _chemical_formula_sum 'In1 Pb1' _cell_volume 59.83831064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.50000000 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 0.50000000 1
33.1247
2
In1 Pb1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9815, 0.014249999999999999, 0.1875, 0.5635000000000001]
2
1
1
0.67
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0
6.586728
0
6.578918
6.578918
279,873
279,873
alex<agm004647136>
Nd6AgIr2I3
Ag-I-Ir-Nd
12
# generated using pymatgen data_Nd6AgIr2I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42017207 _cell_length_b 7.42017207 _cell_length_c 8.50688352 _cell_angle_alpha 98.38785422 _cell_angle_beta 98.38785422 _cell_angle_gamma 119.98965497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd6AgIr2I3 _chemical_formula_sum 'Nd6 Ag1 Ir2 I3' _cell_volume 388.02851653 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.57650026 0.93640796 0.80966126 1 Nd Nd1 1 0.70311950 0.70311950 0.18915148 1 Nd Nd2 1 0.42349974 0.06359204 0.19033874 1 Nd Nd3 1 0.93640796 0.57650026 0.80966126 1 Nd Nd4 1 0.29688050 0.29688050 0.81084852 1 Nd Nd5 1 0.06359204 0.42349974 0.19033874 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 Ir Ir7 1 0.66682212 0.33317788 0.00000000 1 Ir Ir8 1 0.33317788 0.66682212 0.00000000 1 I I9 1 0.83546355 0.16453645 0.50000000 1 I I10 1 0.16453645 0.83546355 0.50000000 1 I I11 1 0.50000000 0.50000000 0.50000000 1
15.211108
4
Nd6 Ag1 Ir2 I3
[0.0005000000000000001, 0.4501666666666666, 0.6004999999999999, 0.24933333333333338, 0.013125, 0.08408333333333334, 0.024166666666666666, 0.15066666666666662, 0.23600000000000007, 0.2383333333333334, 0.15533333333333332, 0.3398333333333332, 0.31116666666666676, 0.2820000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.11933333333333333, 0.3226666666666666, 0.1675833333333333, 0.1618333333333333, 0.2528333333333334, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.3701666666666666, 0.07441666666666667, 0.10808333333333332, 0.13172916666666665]
11
0.916667
2.75
0.6
1
0.0 0.0 8.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.696771
1.188722
6.446372
7.635094
277,796
277,796
alex<agm002158618>
LiTm(CuP)2
Cu-Li-P-Tm
6
# generated using pymatgen data_LiTm(CuP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96822131 _cell_length_b 3.96822131 _cell_length_c 6.55892131 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTm(CuP)2 _chemical_formula_sum 'Li1 Tm1 Cu2 P2' _cell_volume 89.44474336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Tm Tm1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.66666667 0.33333333 0.32363863 1 Cu Cu3 1 0.33333333 0.66666667 0.67636137 1 P P4 1 0.66666667 0.33333333 0.74256375 1 P P5 1 0.33333333 0.66666667 0.25743625 1
0
4
Li1 Tm1 Cu2 P2
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.5238333333333333, 0.42183333333333334, 0.04033333333333333, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.24283333333333332, 0.3509583333333334, 0.2175, 0.13783333333333334, 0.08349999999999998, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.017, 0.0695, 0.22308333333333338, 0.015833333333333335, 0.0255, 0.09616666666666668, 0.30616666666666664, 0.033, 0.1088333333333333, 0.09866666666666664]
7
1.166667
1.75
0.72
1
0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.144914
1.251629
6.713875
7.965504
431,799
431,799
alex<agm004829297>
SmEr(TlS2)2
Er-S-Sm-Tl
8
# generated using pymatgen data_SmEr(TlS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06711083 _cell_length_b 7.04608990 _cell_length_c 7.88411069 _cell_angle_alpha 107.31402091 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmEr(TlS2)2 _chemical_formula_sum 'Sm1 Er1 Tl2 S4' _cell_volume 215.69911556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.50000000 0.00000000 1 Er Er1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 0.50000000 0.00000000 0.50000000 1 Tl Tl3 1 0.00000000 0.50000000 0.50000000 1 S S4 1 0.50000000 0.22580912 0.19751713 1 S S5 1 0.50000000 0.77419088 0.80248287 1 S S6 1 0.00000000 0.25953956 0.79953304 1 S S7 1 0.00000000 0.74046044 0.20046696 1
11.658355
4
Sm1 Er1 Tl2 S4
[0.0059375, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.011687500000000002, 0.11675, 0.23750000000000002, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.19050000000000006, 0.7272500000000002, 0.3978749999999999, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.3800000000000001, 0.07849999999999999, 0.11496874999999998, 0.12987499999999996]
4
0.5
1
0.57
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0
6.952716
0.811278
6.711563
7.522841
523,388
523,388
alex<agm001616301>
BaNaCa2Rh
Ba-Ca-Na-Rh
5
# generated using pymatgen data_BaNaCa2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67468405 _cell_length_b 5.67468405 _cell_length_c 6.03989129 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaCa2Rh _chemical_formula_sum 'Ba1 Na1 Ca2 Rh1' _cell_volume 194.49681502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Ca Ca2 1 0.00000000 0.50000000 0.00000000 1 Ca Ca3 1 0.50000000 0.00000000 0.00000000 1 Rh Rh4 1 0.00000000 0.00000000 0.00000000 1
71.98048
4
Ba1 Na1 Ca2 Rh1
[0.0005, 0.0005, 0.0005, 0.0005, 0.07010000000000001, 0.5999000000000001, 0.0005, 0.0005, 0.0005, 0.2003, 0.013900000000000001, 0.2003, 0.1337, 0.10029999999999999, 0.0005, 0.0005, 0.0005, 0.038900000000000004, 0.19245, 0.09645000000000001, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.1921, 0.00645, 0.036699999999999997, 0.11049999999999996]
3
0.6
0.75
0.64
1
0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.024591
1.370951
6.737369
8.10832
540,187
540,187
alex<agm004711894>
Sm8GeRh3I4
Ge-I-Rh-Sm
16
# generated using pymatgen data_Sm8GeRh3I4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44441467 _cell_length_b 8.44441467 _cell_length_c 9.30239069 _cell_angle_alpha 63.00684101 _cell_angle_beta 63.00684101 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm8GeRh3I4 _chemical_formula_sum 'Sm8 Ge1 Rh3 I4' _cell_volume 489.24773373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.71386371 0.23503635 0.81606359 1 Sm Sm1 1 0.23503635 0.71386371 0.81606359 1 Sm Sm2 1 0.27021221 0.27021221 0.18936337 1 Sm Sm3 1 0.23503635 0.23503635 0.81606359 1 Sm Sm4 1 0.76496365 0.76496365 0.18393641 1 Sm Sm5 1 0.72978779 0.72978779 0.81063663 1 Sm Sm6 1 0.76496365 0.28613629 0.18393641 1 Sm Sm7 1 0.28613629 0.76496365 0.18393641 1 Ge Ge8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.00000000 1.00000000 1 Rh Rh10 1 0.00000000 0.50000000 1.00000000 1 Rh Rh11 1 0.50000000 0.50000000 0.00000000 1 I I12 1 0.50000000 0.50000000 0.50000000 1 I I13 1 0.00000000 0.00000000 0.50000000 1 I I14 1 1.00000000 0.50000000 0.50000000 1 I I15 1 0.50000000 0.00000000 0.50000000 1
67.661139
4
Sm8 Ge1 Rh3 I4
[0.0005000000000000002, 0.2993749999999999, 0.3312499999999999, 0.10137499999999998, 0.0008750000000000002, 0.0005000000000000002, 0.02221875, 0.1669062500000001, 0.2273750000000001, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.19700000000000004, 0.6324218750000001, 0.3755, 0.11524999999999996, 0.18087500000000006, 0.0005000000000000002, 0.0005000000000000002, 0.01875, 0.040249999999999966, 0.014125, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.022906250000000003, 0.07587499999999997, 0.03378124999999997, 0.37775000000000003, 0.0761875, 0.1114375, 0.134703125]
6
0.375
1.5
0.61
1
0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.04258
1.561278
6.717674
8.278952
538,427
538,427
alex<agm004688108>
Sm3ZrAg3Se8
Ag-Se-Sm-Zr
15
# generated using pymatgen data_Sm3ZrAg3Se8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.13294959 _cell_length_b 8.13294959 _cell_length_c 8.15857772 _cell_angle_alpha 61.79386942 _cell_angle_beta 61.79386942 _cell_angle_gamma 61.91041325 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3ZrAg3Se8 _chemical_formula_sum 'Sm3 Zr1 Ag3 Se8' _cell_volume 397.24927011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.50000000 0.50000000 1 Sm Sm1 1 0.00000000 0.50000000 0.00000000 1 Sm Sm2 1 0.50000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 0.50000000 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.50000000 1.00000000 0.50000000 1 Ag Ag6 1 0.00000000 0.50000000 0.50000000 1 Se Se7 1 0.24860396 0.24860396 0.75000989 1 Se Se8 1 0.75139604 0.75139604 0.24999011 1 Se Se9 1 0.76380436 0.76380436 0.73517676 1 Se Se10 1 0.23619564 0.23619564 0.26482324 1 Se Se11 1 0.23369034 0.76382109 0.26515095 1 Se Se12 1 0.76630966 0.23617891 0.73484905 1 Se Se13 1 0.76382109 0.23369034 0.26515095 1 Se Se14 1 0.23617891 0.76630966 0.73484905 1
71.473084
4
Sm3 Zr1 Ag3 Se8
[0.022099999999999998, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.03196666666666667, 0.3480999999999999, 0.27730000000000005, 0.12049999999999998, 0.5815666666666669, 0.28363333333333324, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0245, 0.0885, 0.04690000000000001, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.04723333333333329, 0.011033333333333334, 0.01616666666666667, 0.013566666666666668]
4
0.266667
1
0.5
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.625763
0.970951
6.536659
7.50761
511,049
511,049
alex<agm004852934>
Ca2ZnWN4
Ca-N-W-Zn
16
# generated using pymatgen data_Ca2ZnWN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54742964 _cell_length_b 6.35094332 _cell_length_c 7.05048474 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2ZnWN4 _chemical_formula_sum 'Ca4 Zn2 W2 N8' _cell_volume 248.39852714 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.48232678 0.31645406 0.74824700 1 Ca Ca1 1 0.48232678 0.31645406 0.25175300 1 Ca Ca2 1 0.98232678 0.68354594 0.24824700 1 Ca Ca3 1 0.98232678 0.68354594 0.75175300 1 Zn Zn4 1 0.99641489 0.16258071 0.50000000 1 Zn Zn5 1 0.49641489 0.83741929 0.00000000 1 W W6 1 0.49967102 0.83823654 0.50000000 1 W W7 1 0.99967102 0.16176346 0.00000000 1 N N8 1 0.33295805 0.12492997 0.00000000 1 N N9 1 0.83295805 0.87507003 0.50000000 1 N N10 1 0.35837237 0.10503071 0.50000000 1 N N11 1 0.85837237 0.89496929 0.00000000 1 N N12 1 0.42393706 0.68833812 0.27135752 1 N N13 1 0.92393706 0.31166188 0.77135752 1 N N14 1 0.92393706 0.31166188 0.22864248 1 N N15 1 0.42393706 0.68833812 0.72864248 1
34.255916
4
Ca4 Zn2 W2 N8
[0.05150000000000001, 0.06524999999999999, 0.31199999999999994, 0.51225, 0.07137499999999998, 0.009687500000000002, 0.3247500000000001, 0.27575000000000005, 0.11174999999999995, 0.21037499999999998, 0.699875, 0.1364375, 0.39825000000000005, 0.4065, 0.07112499999999998, 0.13750000000000004, 0.16637500000000005, 0.08074999999999997, 0.01725, 0.029375000000000005, 0.1425, 0.23399999999999999, 0.00284375, 0.04387499999999998, 0.02275, 0.051500000000000004, 0.02775, 0.0398125, 0.07175000000000001, 0.05450000000000001, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.097375, 0.018437500000000002, 0.043375, 0.026875]
9
0.5625
2.25
0.6
1
0.0 0.0 2.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.874147
1.405639
6.674466
8.080105
21,762
21,762
alex<agm003554474>
Nd4Zn3Pd
Nd-Pd-Zn
8
# generated using pymatgen data_Nd4Zn3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83639393 _cell_length_b 4.62766105 _cell_length_c 11.48751754 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4Zn3Pd _chemical_formula_sum 'Nd4 Zn3 Pd1' _cell_volume 203.94399604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.34745123 1 Nd Nd1 1 0.00000000 0.50000000 0.86171644 1 Nd Nd2 1 0.00000000 0.00000000 0.14273104 1 Nd Nd3 1 0.50000000 0.00000000 0.65122014 1 Zn Zn4 1 0.00000000 0.50000000 0.56750669 1 Zn Zn5 1 0.00000000 0.00000000 0.42948194 1 Zn Zn6 1 0.50000000 0.00000000 0.92974204 1 Pd Pd7 1 0.50000000 0.50000000 0.07015048 1
39.077812
3
Nd4 Zn3 Pd1
[0.0005, 0.11000000000000001, 0.44475000000000003, 0.39575000000000005, 0.012875000000000001, 0.0022500000000000003, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.05709375, 0.07324999999999997, 0.07949999999999996, 0.14584374999999997, 0.13699999999999998, 0.0005, 0.0555, 0.05446875, 0.074625, 0.147125, 0.0005, 0.0005, 0.0005, 0.03293750000000001, 0.036625000000000005, 0.13075, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.25
0.666667
0.73
1
0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.910123
1.5
6.638571
8.138571
137,031
137,031
alex<agm003612394>
Li2CdPd
Cd-Li-Pd
4
# generated using pymatgen data_Li2CdPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48381809 _cell_length_b 4.49619721 _cell_length_c 4.53972277 _cell_angle_alpha 118.93406527 _cell_angle_beta 118.84278425 _cell_angle_gamma 91.32313622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CdPd _chemical_formula_sum 'Li2 Cd1 Pd1' _cell_volume 66.11785248 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.68750148 0.18750148 0.37500297 1 Li Li1 1 0.93806997 0.93806997 0.87613994 1 Cd Cd2 1 0.18768170 0.68768170 0.37536341 1 Pd Pd3 1 0.43707604 0.43707604 0.87415207 1
0
3
Li2 Cd1 Pd1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.992, 0.43474999999999997, 0.0005, 0.0005, 0.0005, 0.17375000000000002, 0.27875, 0.5799999999999998, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
4
1
1.333333
0.8
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.733587
0
6.506681
6.506681
155,213
155,213
alex<agm004605640>
La6As3Se2Cl
As-Cl-La-Se
12
# generated using pymatgen data_La6As3Se2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34488006 _cell_length_b 8.65210205 _cell_length_c 9.72205751 _cell_angle_alpha 103.22125895 _cell_angle_beta 102.91202915 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La6As3Se2Cl _chemical_formula_sum 'La6 As3 Se2 Cl1' _cell_volume 346.28799434 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.67250806 0.08018532 0.34501612 1 La La1 1 0.33415248 0.41147341 0.66830496 1 La La2 1 0.32749194 0.91981468 0.65498388 1 La La3 1 0.00235760 0.73574535 0.00471520 1 La La4 1 0.99764240 0.26425465 0.99528480 1 La La5 1 0.66584752 0.58852659 0.33169504 1 As As6 1 0.50000000 0.50000000 0.00000000 1 As As7 1 0.16512293 0.83392324 0.33024585 1 As As8 1 0.83487707 0.16607676 0.66975415 1 Se Se9 1 0.16498032 0.33063299 0.32996063 1 Se Se10 1 0.83501968 0.66936701 0.67003937 1 Cl Cl11 1 0.50000000 0.00000000 0.00000000 1
76.368337
4
La6 As3 Se2 Cl1
[0.0029583333333333336, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.10683333333333332, 0.027333333333333334, 0.15683333333333332, 0.13699999999999998, 0.11083333333333333, 0.014958333333333332, 0.15749999999999997, 0.12299999999999996, 0.19391666666666665, 0.9543333333333334, 0.4279166666666667, 0.07399999999999997, 0.1418333333333333, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
2
0.166667
0.5
0.64
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.854076
1.251629
6.645334
7.896963
340,090
340,090
alex<agm004713954>
Cs4Nd3TmO8
Cs-Nd-O-Tm
16
# generated using pymatgen data_Cs4Nd3TmO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30112574 _cell_length_b 7.30112574 _cell_length_c 8.10851071 _cell_angle_alpha 63.24260236 _cell_angle_beta 63.24260236 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Nd3TmO8 _chemical_formula_sum 'Cs4 Nd3 Tm1 O8' _cell_volume 319.76909542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 0.50000000 0.50000000 0.00000000 1 Cs Cs2 1 0.50000000 1.00000000 0.00000000 1 Cs Cs3 1 0.00000000 0.50000000 0.00000000 1 Nd Nd4 1 1.00000000 0.50000000 0.50000000 1 Nd Nd5 1 0.50000000 1.00000000 0.50000000 1 Nd Nd6 1 1.00000000 1.00000000 0.50000000 1 Tm Tm7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.23481404 0.71608020 0.33302556 1 O O9 1 0.71608020 0.23481404 0.33302556 1 O O10 1 0.77680734 0.77680734 0.66957799 1 O O11 1 0.71608020 0.71608020 0.33302556 1 O O12 1 0.28391980 0.28391980 0.66697444 1 O O13 1 0.22319266 0.22319266 0.33042201 1 O O14 1 0.28391980 0.76518596 0.66697444 1 O O15 1 0.76518596 0.28391980 0.66697444 1
16.618267
4
Cs4 Nd3 Tm1 O8
[0.01653125, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.032875, 0.24312499999999998, 0.20325000000000001, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.1425625000000001, 0.2712499999999998, 0.15432812500000007, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.05625000000000001, 0.13796875, 0.05575000000000001, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.3851249999999999, 0.07549999999999997, 0.10956249999999997, 0.14431250000000007]
4
0.25
1
1.26
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.099882
1.5
6.707192
8.207192
158,166
158,166
alex<agm004523930>
Ba2Cd4InSn3
Ba-Cd-In-Sn
10
# generated using pymatgen data_Ba2Cd4InSn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91245245 _cell_length_b 4.91245245 _cell_length_c 12.49561053 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Cd4InSn3 _chemical_formula_sum 'Ba2 Cd4 In1 Sn3' _cell_volume 301.54643583 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.24635852 1 Ba Ba1 1 0.00000000 0.50000000 0.75364148 1 Cd Cd2 1 0.50000000 0.50000000 0.00000000 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.50000000 0.00000000 0.63572732 1 Cd Cd5 1 0.00000000 0.50000000 0.36427268 1 In In6 1 0.50000000 0.50000000 0.50000000 1 Sn Sn7 1 0.00000000 0.00000000 0.50000000 1 Sn Sn8 1 0.50000000 0.00000000 0.86509748 1 Sn Sn9 1 0.00000000 0.50000000 0.13490252 1
0
4
Ba2 Cd4 In1 Sn3
[0.015850000000000003, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.035050000000000005, 0.3981, 0.0037000000000000006, 0.09469999999999999, 0.0991, 0.12129999999999999, 0.0407, 0.04305, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.1021, 0.34810000000000013, 0.007050000000000001, 0.0395, 0.11585000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.3029, 0.009600000000000001, 0.0407, 0.15729999999999997]
3
0.3
0.75
0.66
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 5.0 9.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.593617
1.521928
6.336572
7.8585
320,405
320,405
alex<agm005143030>
NaSr2Mg2Tl5
Mg-Na-Sr-Tl
20
# generated using pymatgen data_NaSr2Mg2Tl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23329771 _cell_length_b 11.94371230 _cell_length_c 11.94371230 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSr2Mg2Tl5 _chemical_formula_sum 'Na2 Sr4 Mg4 Tl10' _cell_volume 603.88950014 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.50000000 0.50000000 1 Sr Sr2 1 1.00000000 0.17647541 0.67647541 1 Sr Sr3 1 0.00000000 0.82352459 0.32352459 1 Sr Sr4 1 0.00000000 0.32352459 0.17647541 1 Sr Sr5 1 1.00000000 0.67647541 0.82352459 1 Mg Mg6 1 0.00000000 0.62128220 0.12128220 1 Mg Mg7 1 1.00000000 0.37871780 0.87871780 1 Mg Mg8 1 1.00000000 0.87871780 0.62128220 1 Mg Mg9 1 0.00000000 0.12128220 0.37871780 1 Tl Tl10 1 0.50000000 0.06525038 0.20244911 1 Tl Tl11 1 0.50000000 0.93474962 0.79755089 1 Tl Tl12 1 0.50000000 0.79755089 0.06525038 1 Tl Tl13 1 0.50000000 0.43474962 0.70244911 1 Tl Tl14 1 0.50000000 0.20244911 0.93474962 1 Tl Tl15 1 0.50000000 0.56525038 0.29755089 1 Tl Tl16 1 0.50000000 0.70244911 0.56525038 1 Tl Tl17 1 0.50000000 0.29755089 0.43474962 1 Tl Tl18 1 0.50000000 0.00000000 0.50000000 1 Tl Tl19 1 0.50000000 0.50000000 0.00000000 1
52.343042
4
Na2 Sr4 Mg4 Tl10
[0.0115, 0.3917, 0.17010000000000003, 0.023299999999999998, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.4385, 0.06019999999999999, 0.45089999999999997, 0.30589999999999995, 0.1706, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.009049999999999999, 0.03969999999999997, 0.08409999999999998, 0.0005000000000000002, 0.0005000000000000002, 0.08979999999999995, 0.04629999999999995, 0.0021000000000000003, 0.027099999999999975, 0.057899999999999986, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.47289999999999993, 0.0693, 0.071375, 0.2323]
6
0.3
1.5
0.87
1
4.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 18.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 0.0 0.0
7.152687
2.121928
6.67301
8.794938
585,534
585,534
alex<agm003439449>
La2DyMg3
Dy-La-Mg
6
# generated using pymatgen data_La2DyMg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89383607 _cell_length_b 3.89383607 _cell_length_c 11.79176146 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2DyMg3 _chemical_formula_sum 'La2 Dy1 Mg3' _cell_volume 178.78620814 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.82713847 1 La La1 1 0.50000000 0.50000000 0.17286153 1 Dy Dy2 1 0.50000000 0.50000000 0.50000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 Mg Mg4 1 0.00000000 0.00000000 0.65337729 1 Mg Mg5 1 0.00000000 0.00000000 0.34662271 1
50.179155
3
La2 Dy1 Mg3
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.973, 0.42883333333333334, 0.0335, 0.11816666666666666, 0.1901666666666667, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.15399999999999997, 0.022833333333333334, 0.023500000000000004, 0.08716666666666663]
2
0.333333
0.666667
0.71
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.838938
0
6.689846
6.689846
129,920
129,920
alex<agm003702529>
Na12ZnSn7
Na-Sn-Zn
20
# generated using pymatgen data_Na12ZnSn7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.63195703 _cell_length_b 8.63195703 _cell_length_c 8.63195703 _cell_angle_alpha 103.78867118 _cell_angle_beta 103.78867118 _cell_angle_gamma 103.78867118 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na12ZnSn7 _chemical_formula_sum 'Na12 Zn1 Sn7' _cell_volume 576.17006279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.54645512 0.76798196 0.27193688 1 Na Na1 1 0.23201804 0.72806312 0.45354488 1 Na Na2 1 0.28368604 0.37189879 0.09235928 1 Na Na3 1 0.62810121 0.90764072 0.71631396 1 Na Na4 1 0.72806312 0.45354488 0.23201804 1 Na Na5 1 0.90764072 0.71631396 0.62810121 1 Na Na6 1 0.09235928 0.28368604 0.37189879 1 Na Na7 1 0.27193688 0.54645512 0.76798196 1 Na Na8 1 0.37189879 0.09235928 0.28368604 1 Na Na9 1 0.71631396 0.62810121 0.90764072 1 Na Na10 1 0.76798196 0.27193688 0.54645512 1 Na Na11 1 0.45354488 0.23201804 0.72806312 1 Zn Zn12 1 0.00000000 0.00000000 0.00000000 1 Sn Sn13 1 0.05416450 0.11932387 0.70644578 1 Sn Sn14 1 0.88067613 0.29355422 0.94583550 1 Sn Sn15 1 0.29355422 0.94583550 0.88067613 1 Sn Sn16 1 0.50000000 0.50000000 0.50000000 1 Sn Sn17 1 0.70644578 0.05416450 0.11932387 1 Sn Sn18 1 0.11932387 0.70644578 0.05416450 1 Sn Sn19 1 0.94583550 0.88067613 0.29355422 1
72.180893
3
Na12 Zn1 Sn7
[0.02045, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.11239999999999999, 0.137, 0.0251, 0.06739999999999997, 0.09229999999999997, 0.05719999999999996, 0.08149999999999996, 0.03679999999999998, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.04484999999999998, 0.0109875, 0.0029500000000000004, 0.06319999999999996, 0.17990000000000012, 0.0005000000000000002, 0.11239999999999999, 0.050899999999999966, 0.05149999999999997, 0.14090000000000008, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.10189999999999996, 0.1142, 0.37819999999999987, 0.28185000000000004, 0.015099999999999999, 0.043187500000000004, 0.18774999999999997]
2
0.1
0.666667
0.68
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.831734
1.570951
6.543408
8.114359
72,027
72,027
alex<agm003289995>
Tb3Sc4
Sc-Tb
7
# generated using pymatgen data_Tb3Sc4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42477882 _cell_length_b 4.69933185 _cell_length_c 12.35718443 _cell_angle_alpha 100.96128928 _cell_angle_beta 97.96536129 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3Sc4 _chemical_formula_sum 'Tb3 Sc4' _cell_volume 193.29549713 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.85609330 0.35609330 0.71218660 1 Tb Tb1 1 0.00000000 0.50000000 1.00000000 1 Tb Tb2 1 0.14390670 0.64390670 0.28781340 1 Sc Sc3 1 0.71668762 0.21668762 0.43337523 1 Sc Sc4 1 0.28331238 0.78331238 0.56662477 1 Sc Sc5 1 0.42756769 0.92756769 0.85513538 1 Sc Sc6 1 0.57243231 0.07243231 0.14486462 1
56.136483
2
Tb3 Sc4
[0.0027857142857142863, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9766428571428573, 0.016178571428571428, 0.18621428571428572, 0.5607857142857144]
2
0.285714
1
0.7
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.69354
0
6.621276
6.621276
518,358
518,358
alex<agm005182731>
DyYAlGa
Al-Dy-Ga-Y
4
# generated using pymatgen data_DyYAlGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05878333 _cell_length_b 4.41270849 _cell_length_c 5.95033182 _cell_angle_alpha 111.76466532 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyYAlGa _chemical_formula_sum 'Dy1 Y1 Al1 Ga1' _cell_volume 98.97479237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 1.00000000 0.85753997 0.71507993 1 Y Y1 1 0.50000000 0.13881887 0.27763774 1 Al Al2 1 0.50000000 0.42697214 0.85394428 1 Ga Ga3 1 0.00000000 0.57666802 0.15333604 1
16.862737
4
Dy1 Y1 Al1 Ga1
[0.0005, 0.30999999999999994, 0.48849999999999993, 0.2005, 0.002, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.04875, 0.12175, 0.12799999999999995, 0.0005, 0.0005, 0.0005, 0.1875, 0.245, 0.0005, 0.0005, 0.035187500000000003, 0.13243749999999999, 0.20325000000000004, 0.0005, 0.0005, 0.0005, 0.059687500000000004, 0.04825, 0.089, 0.0005, 0.0005, 0.0005, 0.0005]
5
1.25
1.25
0.65
1
0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.132821
1.5
6.804473
8.304473
544,205
544,205
alex<agm004539167>
Nd2HgSb3Rh4
Hg-Nd-Rh-Sb
10
# generated using pymatgen data_Nd2HgSb3Rh4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44869916 _cell_length_b 4.44869916 _cell_length_c 10.94441681 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2HgSb3Rh4 _chemical_formula_sum 'Nd2 Hg1 Sb3 Rh4' _cell_volume 216.60012418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.00000000 0.25251113 1 Nd Nd1 1 0.00000000 0.50000000 0.74748887 1 Hg Hg2 1 0.50000000 0.50000000 0.50000000 1 Sb Sb3 1 0.00000000 0.00000000 0.50000000 1 Sb Sb4 1 0.50000000 0.00000000 0.86943935 1 Sb Sb5 1 0.00000000 0.50000000 0.13056065 1 Rh Rh6 1 0.50000000 0.50000000 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 Rh Rh8 1 0.50000000 0.00000000 0.63878762 1 Rh Rh9 1 0.00000000 0.50000000 0.36121238 1
43.958997
4
Nd2 Hg1 Sb3 Rh4
[0.02185, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.04045, 0.3853, 0.005050000000000001, 0.09829999999999998, 0.1025, 0.11949999999999998, 0.042100000000000005, 0.04925, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.00030000000000000003, 0.1485, 0.011600000000000003, 0.03465, 0.11384999999999998, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.4821, 0.02645, 0.10785, 0.1679]
2
0.2
0.5
0.68
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0
6.980191
1.521928
6.693572
8.215501
581,412
581,412
alex<agm001936270>
YHo2Sc
Ho-Sc-Y
4
# generated using pymatgen data_YHo2Sc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48885861 _cell_length_b 3.48885861 _cell_length_c 11.49682465 _cell_angle_alpha 81.27272291 _cell_angle_beta 81.27272291 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHo2Sc _chemical_formula_sum 'Y1 Ho2 Sc1' _cell_volume 119.31777736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 0.24662685 0.24662685 0.26011946 1 Ho Ho2 1 0.75337315 0.75337315 0.73988054 1 Sc Sc3 1 0.50000000 0.50000000 0.50000000 1
51.478478
3
Y1 Ho2 Sc1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0855, 0.10200000000000001, 0.2845, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.95875, 0.0079375, 0.184, 0.54925]
3
0.75
1
0.72
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.743775
0
6.687697
6.687697
103,814
103,814
alex<agm004226742>
Fe2CoPt
Co-Fe-Pt
4
# generated using pymatgen data_Fe2CoPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69813820 _cell_length_b 3.54498006 _cell_length_c 5.34751226 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2CoPt _chemical_formula_sum 'Fe2 Co1 Pt1' _cell_volume 51.14813201 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.99115085 1 Fe Fe1 1 0.50000000 0.50000000 0.23861391 1 Co Co2 1 0.50000000 0.50000000 0.77252027 1 Pt Pt3 1 0.00000000 0.00000000 0.49771498 1
99.135272
3
Fe2 Co1 Pt1
[0.012187500000000002, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.1265, 0.12075000000000001, 0.12350000000000001, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.15024999999999994, 0.11525, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9289999999999999, 0.0360625, 0.17725, 0.5282500000000001]
2
0.5
0.666667
0.85
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.581028
0
6.522867
6.522867
2,019
2,019
alex<agm003197286>
Fe2Ni
Fe-Ni
6
# generated using pymatgen data_Fe2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66744859 _cell_length_b 4.18084674 _cell_length_c 6.45746057 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.91966757 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2Ni _chemical_formula_sum 'Fe4 Ni2' _cell_volume 70.46207737 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.24240500 0.75000000 0.48481000 1 Fe Fe1 1 0.57496859 0.75000000 0.14993718 1 Fe Fe2 1 0.75759500 0.25000000 0.51519000 1 Fe Fe3 1 0.42503141 0.25000000 0.85006282 1 Ni Ni4 1 0.90574728 0.75000000 0.81149457 1 Ni Ni5 1 0.09425272 0.25000000 0.18850543 1
84.32986
2
Fe4 Ni2
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.8646666666666666, 0.44383333333333336, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9241666666666668, 0.035083333333333334, 0.11083333333333334, 0.4888333333333333]
4
0.666667
2
0.95
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.136797
0
6.065222
6.065223
354,239
354,239
alex<agm002239127>
ScSn2Ir
Ir-Sc-Sn
8
# generated using pymatgen data_ScSn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20515394 _cell_length_b 5.56889803 _cell_length_c 7.71023319 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.14546081 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSn2Ir _chemical_formula_sum 'Sc2 Sn4 Ir2' _cell_volume 167.23895321 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.92975883 0.85807289 0.25000000 1 Sc Sc1 1 0.07024117 0.14192711 0.75000000 1 Sn Sn2 1 0.63615767 0.27304306 0.45571312 1 Sn Sn3 1 0.63615767 0.27304306 0.04428688 1 Sn Sn4 1 0.36384233 0.72695694 0.54428688 1 Sn Sn5 1 0.36384233 0.72695694 0.95571312 1 Ir Ir6 1 0.21490071 0.42997129 0.25000000 1 Ir Ir7 1 0.78509929 0.57002871 0.75000000 1
77.660926
3
Sc2 Sn4 Ir2
[0.010687500000000003, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.2075, 0.4736875000000001, 0.30500000000000005, 0.11199999999999999, 0.4705000000000001, 0.060875, 0.174, 0.17799999999999996, 0.0005, 0.0005, 0.0005, 0.055, 0.0385, 0.0724375, 0.0005, 0.0005, 0.0005, 0.0005, 0.013437500000000002, 0.02925, 0.09025, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.303, 0.017, 0.060875, 0.18499999999999997]
5
0.625
1.666667
0.63
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.189341
1.5
6.817516
8.317516
113,165
113,165
alex<agm001169627>
ErAg4Pb
Ag-Er-Pb
6
# generated using pymatgen data_ErAg4Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67347652 _cell_length_b 5.67347652 _cell_length_c 5.67347652 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAg4Pb _chemical_formula_sum 'Er1 Ag4 Pb1' _cell_volume 129.13167579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.25000000 0.25000000 1 Ag Ag1 1 0.62461001 0.62461001 0.62461001 1 Ag Ag2 1 0.62461001 0.12616996 0.62461001 1 Ag Ag3 1 0.12616996 0.62461001 0.62461001 1 Ag Ag4 1 0.62461001 0.62461001 0.12616996 1 Pb Pb5 1 0.00000000 0.00000000 0.00000000 1
37.91042
3
Er1 Ag4 Pb1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.4271666666666667, 0.13716666666666666, 0.023833333333333335, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.5685, 0.013000000000000003, 0.025000000000000005, 0.37450000000000006]
3
0.5
1
0.89
1
2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0
6.795955
0.918296
6.704366
7.622662
355,743
355,743
alex<agm001947507>
Gd2SbS
Gd-S-Sb
4
# generated using pymatgen data_Gd2SbS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19955133 _cell_length_b 4.19955133 _cell_length_c 7.30772900 _cell_angle_alpha 73.30145001 _cell_angle_beta 73.30145001 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2SbS _chemical_formula_sum 'Gd2 Sb1 S1' _cell_volume 105.29157976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.25795979 0.25795979 0.22612064 1 Gd Gd1 1 0.74204021 0.74204021 0.77387936 1 Sb Sb2 1 0.50000000 0.50000000 0.50000000 1 S S3 1 0.00000000 0.00000000 0.00000000 1
89.8733
3
Gd2 Sb1 S1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.009375000000000001, 0.107, 0.24037499999999998, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.192, 0.9177500000000001, 0.4441875, 0.0005, 0.0005, 0.0005, 0.0005, 0.058, 0.18249999999999997, 0.0675, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
3
0.75
1
0.63
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.875295
0
6.760605
6.760605
216,117
216,117
alex<agm003407798>
La2PrY3
La-Pr-Y
12
# generated using pymatgen data_La2PrY3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78766350 _cell_length_b 7.21107927 _cell_length_c 10.00531118 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2PrY3 _chemical_formula_sum 'La4 Pr2 Y6' _cell_volume 417.57466670 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.24669860 0.83325089 1 La La1 1 0.00000000 0.25330140 0.33325089 1 La La2 1 0.00000000 0.74669860 0.66674911 1 La La3 1 0.50000000 0.75330140 0.16674911 1 Pr Pr4 1 0.00000000 0.50000000 0.00000000 1 Pr Pr5 1 0.50000000 0.00000000 0.50000000 1 Y Y6 1 0.00000000 0.00000000 0.00000000 1 Y Y7 1 0.50000000 0.50000000 0.50000000 1 Y Y8 1 0.50000000 0.74880102 0.83324335 1 Y Y9 1 0.50000000 0.25119898 0.16675665 1 Y Y10 1 0.00000000 0.75119898 0.33324335 1 Y Y11 1 0.00000000 0.24880102 0.66675665 1
72.723698
3
La4 Pr2 Y6
[0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.03916666666666667, 0.33349999999999996, 0.6661666666666668, 0.18916666666666668, 0.024333333333333335, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.024333333333333335, 0.0838333333333333, 0.2538333333333333, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
3
0.25
1
0.78
1
0.0 0.0 0.0 0.0 0.0 4.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.411891
0.918296
6.314424
7.23272
340,762
340,762
alex<agm003518243>
Ti(NbPd4)2
Nb-Pd-Ti
11
# generated using pymatgen data_Ti(NbPd4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98999058 _cell_length_b 6.44542868 _cell_length_c 7.39511287 _cell_angle_alpha 107.31718036 _cell_angle_beta 105.65070722 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti(NbPd4)2 _chemical_formula_sum 'Ti1 Nb2 Pd8' _cell_volume 174.16116057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.00000000 0.00000000 1 Nb Nb1 1 0.21963082 0.65477955 0.43926163 1 Nb Nb2 1 0.78036918 0.34522045 0.56073837 1 Pd Pd3 1 0.59807567 0.44651421 0.19615134 1 Pd Pd4 1 0.32087837 0.08955595 0.64175674 1 Pd Pd5 1 0.14097961 0.18838468 0.28195922 1 Pd Pd6 1 0.04172991 0.73386282 0.08345983 1 Pd Pd7 1 0.85902039 0.81161532 0.71804078 1 Pd Pd8 1 0.67912163 0.91044405 0.35824326 1 Pd Pd9 1 0.40192433 0.55348579 0.80384866 1 Pd Pd10 1 0.95827009 0.26613718 0.91654017 1
79.329973
3
Ti1 Nb2 Pd8
[0.005590909090909091, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.06304545454545454, 0.06668181818181818, 0.00040909090909090913, 0.07195454545454542, 0.0245, 0.04431818181818182, 0.10159090909090907, 0.011045454545454546, 0.04559090909090908, 0.09613636363636359, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.9256818181818183, 0.02581818181818182, 0.1779090909090909, 0.5295909090909091]
2
0.181818
0.666667
0.74
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.425682
0
6.372611
6.372611
544,018
544,018
alex<agm005086390>
SrCaCdF6
Ca-Cd-F-Sr
18
# generated using pymatgen data_SrCaCdF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95138659 _cell_length_b 5.95138659 _cell_length_c 10.25428216 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaCdF6 _chemical_formula_sum 'Sr2 Ca2 Cd2 F12' _cell_volume 314.53734671 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.00000000 0.00000000 0.50000000 1 Ca Ca2 1 0.66666667 0.33333333 0.75000000 1 Ca Ca3 1 0.33333333 0.66666667 0.25000000 1 Cd Cd4 1 0.33333333 0.66666667 0.75000000 1 Cd Cd5 1 0.66666667 0.33333333 0.25000000 1 F F6 1 0.34262742 0.34343455 0.86423616 1 F F7 1 0.65656545 0.99919287 0.86423616 1 F F8 1 0.99919287 0.65656545 0.36423616 1 F F9 1 0.34343455 0.00080713 0.13576384 1 F F10 1 0.65656545 0.65737258 0.63576384 1 F F11 1 0.34262742 0.99919287 0.63576384 1 F F12 1 0.99919287 0.34262742 0.13576384 1 F F13 1 0.00080713 0.34343455 0.63576384 1 F F14 1 0.65737258 0.00080713 0.36423616 1 F F15 1 0.00080713 0.65737258 0.86423616 1 F F16 1 0.34343455 0.34262742 0.36423616 1 F F17 1 0.65737258 0.65656545 0.13576384 1
52.326624
4
Sr2 Ca2 Cd2 F12
[0.001833333333333333, 0.5358333333333332, 0.5825, 0.1751666666666667, 0.0011666666666666668, 0.0005000000000000002, 0.3843333333333333, 0.16983333333333336, 0.25249999999999995, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.24672222222222218, 0.440277777777778, 0.2957222222222222, 0.1991666666666666, 0.23316666666666666, 0.0005000000000000002, 0.0005000000000000002, 0.04172222222222219, 0.08072222222222218, 0.020833333333333332, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002]
8
0.444444
2
0.49
1
0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.934576
0.918296
6.642798
7.561094
112,721
112,721
alex<agm002169962>
MnPtO2
Mn-O-Pt
4
# generated using pymatgen data_MnPtO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96746587 _cell_length_b 3.07152683 _cell_length_c 6.31706340 _cell_angle_alpha 102.32918437 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.88547209 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnPtO2 _chemical_formula_sum 'Mn1 Pt1 O2' _cell_volume 48.89230536 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.00000000 0.00000000 1 Pt Pt1 1 0.00000000 0.00000000 0.50000000 1 O O2 1 0.10251731 0.20503463 0.82618269 1 O O3 1 0.89748269 0.79496537 0.17381731 1
61.35025
3
Mn1 Pt1 O2
[0.001, 0.0005, 0.0005, 0.0005, 0.029500000000000002, 0.25025, 0.3115, 0.23700000000000002, 0.2245, 0.54325, 0.28700000000000003, 0.61575, 0.53875, 0.46525000000000005, 0.112, 0.195, 0.1775, 0.0485, 0.20999999999999996, 0.11025, 0.0005, 0.0005, 0.07568749999999999, 0.34099999999999997, 0.07200000000000001, 0.0795, 0.093, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.2855, 0.07025, 0.10675000000000001, 0.0825]
12
3
4
0.48
1
0.0 0.0 0.0 0.0 0.0 1.0 2.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.744738
1.5
6.555798
8.055799
509,334
509,334
alex<agm004811152>
HfTa(TiC2)2
C-Hf-Ta-Ti
8
# generated using pymatgen data_HfTa(TiC2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15999331 _cell_length_b 5.43109028 _cell_length_c 5.46454353 _cell_angle_alpha 109.54421995 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa(TiC2)2 _chemical_formula_sum 'Hf1 Ta1 Ti2 C4' _cell_volume 88.38016077 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.50000000 0.00000000 1 Ta Ta1 1 0.00000000 0.50000000 0.50000000 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 1.00000000 0.50000000 1 C C4 1 0.00000000 0.75900902 0.25807746 1 C C5 1 0.00000000 0.24099098 0.74192254 1 C C6 1 0.50000000 0.75597409 0.74725307 1 C C7 1 0.50000000 0.24402591 0.25274693 1
26.155413
4
Hf1 Ta1 Ti2 C4
[0.00425, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.19637499999999997, 0.9760000000000001, 0.45025, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.25
0.5
0.65
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.892671
0
6.717054
6.717054
189,923
189,923
alex<agm003712468>
BaAgPb3
Ag-Ba-Pb
10
# generated using pymatgen data_BaAgPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84465577 _cell_length_b 6.92211876 _cell_length_c 6.98439540 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAgPb3 _chemical_formula_sum 'Ba2 Ag2 Pb6' _cell_volume 330.91730262 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.28491502 0.00000000 0.54652197 1 Ba Ba1 1 0.71508498 0.50000000 0.04652197 1 Ag Ag2 1 0.89777941 0.00000000 0.85453704 1 Ag Ag3 1 0.10222059 0.50000000 0.35453704 1 Pb Pb4 1 0.38701794 0.50000000 0.65625213 1 Pb Pb5 1 0.78462315 0.74524690 0.53226273 1 Pb Pb6 1 0.21537685 0.24524690 0.03226273 1 Pb Pb7 1 0.61298206 0.00000000 0.15625213 1 Pb Pb8 1 0.21537685 0.75475310 0.03226273 1 Pb Pb9 1 0.78462315 0.25475310 0.53226273 1
77.522579
3
Ba2 Ag2 Pb6
[0.048549999999999996, 0.028500000000000004, 0.23970000000000002, 0.3846, 0.11529999999999996, 0.17040000000000002, 0.07529999999999996, 0.11564999999999995, 0.0349, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.10089999999999999, 0.1507, 0.17409999999999998, 0.24450000000000002, 0.13590000000000002, 0.1265, 0.0005000000000000001, 0.0005000000000000001, 0.023725000000000003, 0.1263, 0.0645, 0.1129, 0.2287, 0.051500000000000004, 0.0889, 0.20470000000000002, 0.0127, 0.0263, 0.05029999999999997, 0.14869999999999997, 0.0319, 0.0429, 0.05309999999999996]
5
0.5
1.666667
0.8
1
0.0 0.0 0.0 4.0 0.0 2.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0
6.791566
1.921928
6.466393
8.388322
519,620
519,620
alex<agm001345062>
TbMgInCu
Cu-In-Mg-Tb
4
# generated using pymatgen data_TbMgInCu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96237451 _cell_length_b 4.96237451 _cell_length_c 4.96237451 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMgInCu _chemical_formula_sum 'Tb1 Mg1 In1 Cu1' _cell_volume 86.40793250 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1 In In2 1 0.25000000 0.25000000 0.25000000 1 Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
96.684673
4
Tb1 Mg1 In1 Cu1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9995, 0.4335, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.5
0.5
0.72
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.900813
0
6.779011
6.779011
432,801
432,801
alex<agm003400658>
Ho2BeNi2
Be-Ho-Ni
10
# generated using pymatgen data_Ho2BeNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25662128 _cell_length_b 5.25662128 _cell_length_c 7.30373953 _cell_angle_alpha 78.58821674 _cell_angle_beta 78.58821674 _cell_angle_gamma 61.46880420 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2BeNi2 _chemical_formula_sum 'Ho4 Be2 Ni4' _cell_volume 172.54665407 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.21750897 0.47892268 0.15060146 1 Ho Ho1 1 0.52107732 0.78249103 0.34939854 1 Ho Ho2 1 0.78249103 0.52107732 0.84939854 1 Ho Ho3 1 0.47892268 0.21750897 0.65060146 1 Be Be4 1 0.87601291 0.12398709 0.25000000 1 Be Be5 1 0.12398709 0.87601291 0.75000000 1 Ni Ni6 1 0.00156808 0.74879659 0.50316541 1 Ni Ni7 1 0.25120341 0.99843192 0.99683459 1 Ni Ni8 1 0.99843192 0.25120341 0.49683459 1 Ni Ni9 1 0.74879659 0.00156808 0.00316541 1
51.158644
3
Ho4 Be2 Ni4
[0.008100000000000001, 0.0725, 0.3357, 0.3336, 0.0128, 0.0021000000000000003, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.19090000000000001, 0.1887, 0.24310000000000004, 0.2043, 0.047099999999999996, 0.13089999999999996, 0.11249999999999998, 0.11289999999999997, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.1001, 0.1041, 0.1769, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.1361, 0.00465, 0.007850000000000001, 0.08629999999999997]
4
0.4
1.333333
0.82
1
0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.179503
1.521928
6.755263
8.277191
284,956
284,956
alex<agm005188762>
LiAlNiIr
Al-Ir-Li-Ni
4
# generated using pymatgen data_LiAlNiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08291244 _cell_length_b 4.08291244 _cell_length_c 4.08291244 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlNiIr _chemical_formula_sum 'Li1 Al1 Ni1 Ir1' _cell_volume 48.12771028 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.25000000 0.25000000 0.25000000 1 Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
0
4
Li1 Al1 Ni1 Ir1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9995, 0.4335, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.5
0.5
0.86
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.836091
0
6.620146
6.620146
198,336
198,336
alex<agm004724133>
Ca3Tb4SmSe8
Ca-Se-Sm-Tb
16
# generated using pymatgen data_Ca3Tb4SmSe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25481976 _cell_length_b 8.25481976 _cell_length_c 8.29828066 _cell_angle_alpha 60.17309904 _cell_angle_beta 60.17309904 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Tb4SmSe8 _chemical_formula_sum 'Ca3 Tb4 Sm1 Se8' _cell_volume 400.88485995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.00000000 1 Ca Ca1 1 1.00000000 0.50000000 1.00000000 1 Ca Ca2 1 0.50000000 0.50000000 0.00000000 1 Tb Tb3 1 0.50000000 0.50000000 0.50000000 1 Tb Tb4 1 0.00000000 0.00000000 0.50000000 1 Tb Tb5 1 0.00000000 0.50000000 0.50000000 1 Tb Tb6 1 0.50000000 0.00000000 0.50000000 1 Sm Sm7 1 0.00000000 0.00000000 0.00000000 1 Se Se8 1 0.74883992 0.25229785 0.74656437 1 Se Se9 1 0.25229785 0.74883992 0.74656437 1 Se Se10 1 0.24891211 0.24891211 0.25326367 1 Se Se11 1 0.25229785 0.25229785 0.74656437 1 Se Se12 1 0.74770215 0.74770215 0.25343563 1 Se Se13 1 0.75108789 0.75108789 0.74673633 1 Se Se14 1 0.74770215 0.25116008 0.25343563 1 Se Se15 1 0.25116008 0.74770215 0.25343563 1
14.710319
4
Ca3 Tb4 Sm1 Se8
[0.00275, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.19837499999999997, 0.9898749999999998, 0.4500000000000001, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002]
2
0.125
0.5
0.6
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.821514
0
6.746479
6.746479
581,527
581,527
alex<agm003436912>
SrLa2Cd3
Cd-La-Sr
6
# generated using pymatgen data_SrLa2Cd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97140426 _cell_length_b 3.97140426 _cell_length_c 11.99994010 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLa2Cd3 _chemical_formula_sum 'Sr1 La2 Cd3' _cell_volume 189.26367651 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.50000000 1 La La1 1 0.50000000 0.50000000 0.83788337 1 La La2 1 0.50000000 0.50000000 0.16211663 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.00000000 0.00000000 0.67848233 1 Cd Cd5 1 0.00000000 0.00000000 0.32151767 1
0
3
Sr1 La2 Cd3
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9754999999999999, 0.42841666666666667, 0.06916666666666667, 0.23850000000000002, 0.3848333333333333, 0.0305, 0.04650000000000001, 0.09699999999999996, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
4
0.666667
1.333333
0.75
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.408877
0
6.37989
6.37989
141,457
141,457
alex<agm003744359>
Dy4RuRh
Dy-Rh-Ru
12
# generated using pymatgen data_Dy4RuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20578386 _cell_length_b 7.46939036 _cell_length_c 7.92464460 _cell_angle_alpha 114.27661743 _cell_angle_beta 108.61284173 _cell_angle_gamma 98.83437190 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy4RuRh _chemical_formula_sum 'Dy8 Ru2 Rh2' _cell_volume 299.59677821 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.13419298 0.37287893 0.12748244 1 Dy Dy1 1 0.14767396 0.04412919 0.35922374 1 Dy Dy2 1 0.49328946 0.75460351 0.12748244 1 Dy Dy3 1 0.71154978 0.31509455 0.35922374 1 Dy Dy4 1 0.28845022 0.68490545 0.64077626 1 Dy Dy5 1 0.50671054 0.24539649 0.87251756 1 Dy Dy6 1 0.85232604 0.95587081 0.64077626 1 Dy Dy7 1 0.86580702 0.62712107 0.87251756 1 Ru Ru8 1 0.11473681 0.36473681 0.72947362 1 Ru Ru9 1 0.88526319 0.63526319 0.27052638 1 Rh Rh10 1 0.24971219 0.99971219 0.99942438 1 Rh Rh11 1 0.75028781 0.00028781 0.00057562 1
26.39945
3
Dy8 Ru2 Rh2
[0.013666666666666666, 0.0005000000000000001, 0.0036666666666666666, 0.06158333333333332, 0.43116666666666664, 0.1998333333333334, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.24316666666666675, 0.3311666666666667, 0.2677500000000001, 0.30683333333333346, 0.28583333333333344, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.028833333333333336, 0.03833333333333334, 0.06133333333333333, 0.12216666666666663, 0.10916666666666663, 0.004291666666666667, 0.04045833333333333, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.021166666666666667, 0.011666666666666667, 0.06766666666666667, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.331625, 0.06183333333333333, 0.05391666666666667, 0.15512499999999996]
7
0.583333
2.333333
0.73
1
0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.97485
1.459148
6.688263
8.147411
436,242
436,242
alex<agm004609657>
Tb6GaP2S3
Ga-P-S-Tb
12
# generated using pymatgen data_Tb6GaP2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97065230 _cell_length_b 8.09422159 _cell_length_c 8.97800368 _cell_angle_alpha 102.91387717 _cell_angle_beta 102.77554414 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb6GaP2S3 _chemical_formula_sum 'Tb6 Ga1 P2 S3' _cell_volume 273.91533212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.33241292 0.91157361 0.66482585 1 Tb Tb1 1 0.66954890 0.57853282 0.33909781 1 Tb Tb2 1 0.66758708 0.08842639 0.33517415 1 Tb Tb3 1 0.00097132 0.25651479 0.00194264 1 Tb Tb4 1 0.99902868 0.74348521 0.99805736 1 Tb Tb5 1 0.33045110 0.42146718 0.66090219 1 Ga Ga6 1 0.50000000 0.00000000 0.00000000 1 P P7 1 0.83285564 0.66524933 0.66571128 1 P P8 1 0.16714436 0.33475067 0.33428872 1 S S9 1 0.50000000 0.50000000 0.00000000 1 S S10 1 0.83179545 0.16844195 0.66359090 1 S S11 1 0.16820455 0.83155805 0.33640910 1
38.14372
4
Tb6 Ga1 P2 S3
[0.005625000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.19466666666666665, 0.97025, 0.4139166666666667, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
2
0.166667
0.5
0.6
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.818312
0
6.695614
6.695614
412,126
412,126
alex<agm005158544>
La2ScNiS5
La-Ni-S-Sc
18
# generated using pymatgen data_La2ScNiS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84747420 _cell_length_b 8.44384603 _cell_length_c 11.83580587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.16917873 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ScNiS5 _chemical_formula_sum 'La4 Sc2 Ni2 S10' _cell_volume 374.40336118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.88294558 0.76589116 0.84152683 1 La La1 1 0.12382820 0.24765640 0.69738603 1 La La2 1 0.11705442 0.23410884 0.34152683 1 La La3 1 0.87617180 0.75234360 0.19738603 1 Sc Sc4 1 0.82047027 0.64094054 0.52183564 1 Sc Sc5 1 0.17952973 0.35905946 0.02183564 1 Ni Ni6 1 0.55748940 0.11497879 0.92772764 1 Ni Ni7 1 0.44251060 0.88502121 0.42772764 1 S S8 1 0.33918367 0.67836734 0.01829410 1 S S9 1 0.69129325 0.38258649 0.87014001 1 S S10 1 0.50061268 0.00122536 0.75663455 1 S S11 1 0.30633580 0.61267161 0.67501435 1 S S12 1 0.97615654 0.95231308 0.51541085 1 S S13 1 0.66081633 0.32163266 0.51829410 1 S S14 1 0.30870675 0.61741351 0.37014001 1 S S15 1 0.49938732 0.99877464 0.25663455 1 S S16 1 0.69366420 0.38732839 0.17501435 1 S S17 1 0.02384346 0.04768692 0.01541085 1
36.735778
4
La4 Sc2 Ni2 S10
[0.05480555555555555, 0.11647222222222221, 0.14361111111111108, 0.12427777777777778, 0.008833333333333334, 0.0015833333333333333, 0.051388888888888894, 0.05083333333333333, 0.0803888888888889, 0.11149999999999999, 0.11894444444444442, 0.08336111111111108, 0.1532777777777778, 0.15372222222222223, 0.12816666666666665, 0.2468055555555556, 0.2445, 0.12705555555555556, 0.23836111111111113, 0.20427777777777784, 0.09605555555555553, 0.14272222222222222, 0.016111111111111114, 0.16483333333333347, 0.010611111111111111, 0.02238888888888889, 0.028277777777777773, 0.02347222222222222, 0.06158333333333329, 0.03816666666666663, 0.021388888888888888, 0.06083333333333333, 0.058027777777777775, 0.10416666666666663, 0.020722222222222225, 0.042722222222222196, 0.024805555555555556]
4
0.222222
1
0.59
1
0.0 2.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 2.0 2.0 0.0 2.0 2.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.860041
2.947703
6.423898
9.371601
298,936
298,936
alex<agm004971976>
CsCa(HgBr3)2
Br-Ca-Cs-Hg
10
# generated using pymatgen data_CsCa(HgBr3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68390728 _cell_length_b 7.68390728 _cell_length_c 8.40340841 _cell_angle_alpha 62.79407353 _cell_angle_beta 62.79407353 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCa(HgBr3)2 _chemical_formula_sum 'Cs1 Ca1 Hg2 Br6' _cell_volume 364.92973655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.47575585 0.47575585 0.57273244 1 Ca Ca1 1 0.01011694 0.01011694 0.96964917 1 Hg Hg2 1 0.20238944 0.20238944 0.39283168 1 Hg Hg3 1 0.68805583 0.68805583 0.93583250 1 Br Br4 1 0.89275669 0.42726109 0.69300266 1 Br Br5 1 0.29562333 0.60097955 0.16241848 1 Br Br6 1 0.60097955 0.94097864 0.16241848 1 Br Br7 1 0.94097864 0.29562333 0.16241848 1 Br Br8 1 0.98697956 0.89275669 0.69300266 1 Br Br9 1 0.42726109 0.98697956 0.69300266 1
94.941461
4
Cs1 Ca1 Hg2 Br6
[0.011449999999999998, 0.21709999999999993, 0.2705, 0.09140000000000001, 0.0011000000000000003, 0.0005000000000000001, 0.2549, 0.23410000000000003, 0.36740000000000006, 0.1355, 0.15169999999999997, 0.18439999999999995, 0.2045, 0.15829999999999997, 0.07849999999999999, 0.06439999999999999, 0.09919999999999998, 0.06987499999999996, 0.19719999999999996, 0.16539999999999994, 0.1294, 0.19419999999999998, 0.0005000000000000001, 0.0005000000000000001, 0.0269, 0.0443, 0.05909999999999997, 0.10385, 0.1186, 0.192, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0965, 0.0323, 0.0236, 0.06020000000000001]
6
0.6
1.5
0.45
1
0.0 0.0 3.0 0.0 0.0 0.0 3.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0
7.005111
1.895462
6.718542
8.614004
276,185
276,185
alex<agm004534913>
LiPr2Al3Zn4
Al-Li-Pr-Zn
10
# generated using pymatgen data_LiPr2Al3Zn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34100723 _cell_length_b 4.34100723 _cell_length_c 10.55997439 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPr2Al3Zn4 _chemical_formula_sum 'Li1 Pr2 Al3 Zn4' _cell_volume 198.99578812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Pr Pr1 1 0.50000000 0.00000000 0.24444784 1 Pr Pr2 1 0.00000000 0.50000000 0.75555216 1 Al Al3 1 0.00000000 0.00000000 0.50000000 1 Al Al4 1 0.50000000 0.00000000 0.86476984 1 Al Al5 1 0.00000000 0.50000000 0.13523016 1 Zn Zn6 1 0.50000000 0.50000000 0.00000000 1 Zn Zn7 1 0.00000000 0.00000000 0.00000000 1 Zn Zn8 1 0.50000000 0.00000000 0.62942432 1 Zn Zn9 1 0.00000000 0.50000000 0.37057568 1
35.626536
4
Li1 Pr2 Al3 Zn4
[0.0152, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.04465, 0.3741, 0.00645, 0.10169999999999998, 0.10589999999999997, 0.12349999999999998, 0.0451, 0.056299999999999996, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.00030000000000000003, 0.14709999999999995, 0.013800000000000002, 0.0335, 0.11789999999999998, 0.0083, 0.014100000000000001, 0.06269999999999998, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.47429999999999994, 0.029650000000000003, 0.10629999999999999, 0.1673]
2
0.2
0.5
0.66
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.070853
1.921928
6.624075
8.546003
636,095
636,095
mp-1099087
Mg14CoSn
Co-Mg-Sn
16
# generated using pymatgen data_Mg14CoSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20582156 _cell_length_b 6.20582156 _cell_length_c 10.24417600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg14CoSn _chemical_formula_sum 'Mg14 Co1 Sn1' _cell_volume 341.66951507 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50177200 0.00354400 0.00000000 1 Mg Mg1 1 0.49987000 0.99974000 0.50000000 1 Mg Mg2 1 0.99645600 0.49822800 0.00000000 1 Mg Mg3 1 0.00026000 0.50013000 0.50000000 1 Mg Mg4 1 0.50177200 0.49822800 0.00000000 1 Mg Mg5 1 0.49987000 0.50013000 0.50000000 1 Mg Mg6 1 0.16162600 0.83837400 0.76233000 1 Mg Mg7 1 0.16162600 0.83837400 0.23767000 1 Mg Mg8 1 0.67674800 0.83837400 0.76233000 1 Mg Mg9 1 0.67674800 0.83837400 0.23767000 1 Mg Mg10 1 0.16162600 0.32325200 0.76233000 1 Mg Mg11 1 0.16162600 0.32325200 0.23767000 1 Mg Mg12 1 0.66666667 0.33333333 0.75021300 1 Mg Mg13 1 0.66666667 0.33333333 0.24978700 1 Co Co14 1 0.00000000 0.00000000 0.00000000 1 Sn Sn15 1 0.00000000 0.00000000 0.50000000 1
96.666431
3
Mg14 Co1 Sn1
[0.00275, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.14787500000000003, 0.12237499999999998, 0.011625, 0.08487499999999996, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.0005000000000000002, 0.9370625, 0.008453125, 0.0980625, 0.4611875]
2
0.125
0.666667
0.65
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.523484
0
6.444762
6.444762
266,475
266,475
alex<agm004984648>
K2Rb6HgH
H-Hg-K-Rb
10
# generated using pymatgen data_K2Rb6HgH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.73719298 _cell_length_b 9.73719298 _cell_length_c 9.73719298 _cell_angle_alpha 90.12347155 _cell_angle_beta 119.92873929 _cell_angle_gamma 119.92873929 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Rb6HgH _chemical_formula_sum 'K2 Rb6 Hg1 H1' _cell_volume 653.51080173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.75096606 0.25096606 1 K K1 1 0.50000000 0.25096606 0.75096606 1 Rb Rb2 1 0.00000000 0.76745369 0.23269473 1 Rb Rb3 1 0.00000000 0.23143395 0.23143395 1 Rb Rb4 1 1.00000000 0.23269473 0.76745369 1 Rb Rb5 1 0.46524104 0.23269473 0.23269473 1 Rb Rb6 1 0.00000000 0.76770440 0.76770440 1 Rb Rb7 1 0.53475896 0.76745369 0.76745369 1 Hg Hg8 1 0.00000000 0.49919849 0.49919849 1 H H9 1 0.00000000 0.00014606 0.00014606 1
74.316807
4
K2 Rb6 Hg1 H1
[0.0799, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0621, 0.5239, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.13019999999999998, 0.46880000000000005, 0.17870000000000003, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.03315, 0.09249999999999999, 0.1339, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.17529999999999996, 0.0007000000000000003, 0.0393, 0.11069999999999998]
2
0.2
0.5
0.66
1
0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0
7.182669
1.370951
6.743005
8.113956
164,074
164,074
alex<agm003510576>
K2CdIn7
Cd-In-K
10
# generated using pymatgen data_K2CdIn7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99411867 _cell_length_b 4.99411867 _cell_length_c 12.83383648 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CdIn7 _chemical_formula_sum 'K2 Cd1 In7' _cell_volume 320.09155514 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.00000000 0.75127229 1 K K1 1 0.00000000 0.50000000 0.24872771 1 Cd Cd2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.50000000 0.86527527 1 In In4 1 0.50000000 0.00000000 0.36242418 1 In In5 1 0.50000000 0.00000000 0.13472473 1 In In6 1 0.00000000 0.50000000 0.63757582 1 In In7 1 0.00000000 0.00000000 0.50000000 1 In In8 1 0.00000000 0.00000000 0.00000000 1 In In9 1 0.50000000 0.50000000 0.50000000 1
21.988214
3
K2 Cd1 In7
[0.016800000000000002, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0333, 0.3995, 0.0035000000000000005, 0.09430000000000001, 0.09870000000000001, 0.11949999999999997, 0.04010000000000001, 0.039850000000000003, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.10349999999999997, 0.3515000000000001, 0.005599999999999999, 0.040900000000000006, 0.11444999999999998, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.30369999999999997, 0.00765, 0.04145, 0.15830000000000002]
3
0.3
1
0.67
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.947604
1.521928
6.608259
8.130187
536,647
536,647
alex<agm002232943>
Ta2CuP
Cu-P-Ta
8
# generated using pymatgen data_Ta2CuP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54887614 _cell_length_b 5.06460326 _cell_length_c 7.02138132 _cell_angle_alpha 109.97135954 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CuP _chemical_formula_sum 'Ta4 Cu2 P2' _cell_volume 118.61062710 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25000000 0.19400951 0.41985922 1 Ta Ta1 1 0.75000000 0.80599049 0.58014078 1 Ta Ta2 1 0.75000000 0.81161132 0.07174246 1 Ta Ta3 1 0.25000000 0.18838868 0.92825754 1 Cu Cu4 1 0.25000000 0.64722604 0.28427612 1 Cu Cu5 1 0.75000000 0.35277396 0.71572388 1 P P6 1 0.75000000 0.35303969 0.21492157 1 P P7 1 0.25000000 0.64696031 0.78507843 1
93.928629
3
Ta4 Cu2 P2
[0.0022500000000000003, 0.264, 0.49849999999999994, 0.23800000000000002, 0.003, 0.001, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.12824999999999998, 0.2064375, 0.24125, 0.0005, 0.0005, 0.0005, 0.19349999999999998, 0.24768749999999998, 0.0005, 0.0005, 0.0281875, 0.07425, 0.120375, 0.0005, 0.0005, 0.0005, 0.0294375, 0.14924999999999997, 0.08799999999999998, 0.0005, 0.0005, 0.0005, 0.0005]
6
0.75
2
0.68
1
0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.03886
1
6.758944
7.758944
64,813
64,813
alex<agm003272037>
LiCl2
Cl-Li
6
# generated using pymatgen data_LiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16324590 _cell_length_b 5.00534390 _cell_length_c 7.63938071 _cell_angle_alpha 108.16267517 _cell_angle_beta 95.52528985 _cell_angle_gamma 90.32616485 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCl2 _chemical_formula_sum 'Li2 Cl4' _cell_volume 150.45118975 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.26761067 0.78215400 0.56451046 1 Li Li1 1 0.73238933 0.21784600 0.43548954 1 Cl Cl2 1 0.73679075 0.70575887 0.39739030 1 Cl Cl3 1 0.43803492 0.80409911 0.90490921 1 Cl Cl4 1 0.56196508 0.19590089 0.09509079 1 Cl Cl5 1 0.26320925 0.29424113 0.60260970 1
11.0548
2
Li2 Cl4
[0.06916666666666667, 0.018833333333333334, 0.1618333333333333, 0.26516666666666666, 0.021833333333333333, 0.003166666666666667, 0.43849999999999995, 0.3055, 0.40750000000000003, 0.2738333333333333, 0.1245, 0.29183333333333333, 0.35283333333333333, 0.22716666666666666, 0.14583333333333331, 0.30749999999999994, 0.4618333333333334, 0.10683333333333334, 0.1555, 0.11416666666666668, 0.0005, 0.0005, 0.0005, 0.0005, 0.12016666666666664, 0.09741666666666667, 0.11908333333333332, 0.09316666666666668, 0.09816666666666667, 0.10016666666666667, 0.03183333333333333, 0.04583333333333334, 0.036833333333333336, 0.11741666666666666, 0.0255, 0.043500000000000004, 0.031166666666666665]
10
1.666667
5
0.28
1
0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.597234
1.584963
6.074266
7.659228
646,011
646,011
mp-1112609
Cs2InCuCl6
Cl-Cs-Cu-In
10
# generated using pymatgen data_Cs2InCuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32395163 _cell_length_b 7.32395163 _cell_length_c 7.32395163 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2InCuCl6 _chemical_formula_sum 'Cs2 In1 Cu1 Cl6' _cell_volume 277.79306865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.25000000 0.25000000 1 Cs Cs1 1 0.75000000 0.75000000 0.75000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 Cl Cl4 1 0.74821285 0.25178715 0.74821285 1 Cl Cl5 1 0.74821285 0.74821285 0.25178715 1 Cl Cl6 1 0.25178715 0.74821285 0.25178715 1 Cl Cl7 1 0.25178715 0.74821285 0.74821285 1 Cl Cl8 1 0.74821285 0.25178715 0.25178715 1 Cl Cl9 1 0.25178715 0.25178715 0.74821285 1
45.485493
4
Cs2 In1 Cu1 Cl6
[0.008749999999999999, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0689, 0.5915, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0405, 0.2003000000000001, 0.10039999999999996, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.2001, 0.0005000000000000001, 0.0385, 0.11529999999999996]
3
0.3
0.75
0.71
1
0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.127073
1.370951
6.752076
8.123027
268,065
268,065
alex<agm004637568>
Na2Pr3SmSe6
Na-Pr-Se-Sm
12
# generated using pymatgen data_Na2Pr3SmSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32726934 _cell_length_b 7.32726934 _cell_length_c 7.38130685 _cell_angle_alpha 99.57316487 _cell_angle_beta 99.57316487 _cell_angle_gamma 119.77986930 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Pr3SmSe6 _chemical_formula_sum 'Na2 Pr3 Sm1 Se6' _cell_volume 324.50898224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66587982 0.33412018 0.00000000 1 Na Na1 1 0.33412018 0.66587982 0.00000000 1 Pr Pr2 1 0.82984011 0.17015989 0.50000000 1 Pr Pr3 1 0.17015989 0.82984011 0.50000000 1 Pr Pr4 1 0.50000000 0.50000000 0.50000000 1 Sm Sm5 1 0.00000000 0.00000000 0.00000000 1 Se Se6 1 0.58981104 0.91849155 0.75497388 1 Se Se7 1 0.75559951 0.75559951 0.24989227 1 Se Se8 1 0.41018896 0.08150845 0.24502612 1 Se Se9 1 0.91849155 0.58981104 0.75497388 1 Se Se10 1 0.24440049 0.24440049 0.75010773 1 Se Se11 1 0.08150845 0.41018896 0.24502612 1
19.194427
4
Na2 Pr3 Sm1 Se6
[0.007833333333333333, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.19658333333333333, 0.9795833333333334, 0.42450000000000004, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
2
0.166667
0.5
0.6
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.903983
0
6.777668
6.777668
652,781
652,781
mp-9973
VB
B-V
4
# generated using pymatgen data_VB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96925800 _cell_length_b 3.05287800 _cell_length_c 4.29754956 _cell_angle_alpha 110.80498068 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VB _chemical_formula_sum 'V2 B2' _cell_volume 36.41619518 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.85232500 0.70465000 1 V V1 1 0.25000000 0.14767500 0.29535000 1 B B2 1 0.75000000 0.56250300 0.12500600 1 B B3 1 0.25000000 0.43749700 0.87499400 1
0
2
V2 B2
[0.0005, 0.0925, 0.4245, 0.4179999999999999, 0.015875, 0.0025000000000000005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0785, 0.0825, 0.155, 0.13049999999999998, 0.15599999999999997, 0.0005, 0.0005, 0.014375000000000002, 0.060375, 0.116, 0.0005, 0.0005, 0.0005, 0.041, 0.14949999999999997, 0.088, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.5
1
0.71
1
0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
6.765682
1
6.268873
7.268873
530,141
530,141
alex<agm004793060>
CaNd(YTl2)2
Ca-Nd-Tl-Y
8
# generated using pymatgen data_CaNd(YTl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41584038 _cell_length_b 5.41584038 _cell_length_c 9.61012819 _cell_angle_alpha 73.63366560 _cell_angle_beta 73.63366560 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNd(YTl2)2 _chemical_formula_sum 'Ca1 Nd1 Y2 Tl4' _cell_volume 230.83044569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 0.24740958 0.24740958 0.25777126 1 Y Y3 1 0.75259042 0.75259042 0.74222874 1 Tl Tl4 1 0.62476048 0.62476048 0.12571855 1 Tl Tl5 1 0.12527141 0.12527141 0.62418577 1 Tl Tl6 1 0.87472859 0.87472859 0.37581423 1 Tl Tl7 1 0.37523952 0.37523952 0.87428145 1
11.104297
4
Ca1 Nd1 Y2 Tl4
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.18424999999999997, 0.15499999999999997, 0.9789999999999999, 0.432, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.25
0.5
0.93
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8.0 0.0 0.0 0.0 0.0 0.0
6.899421
0
6.824456
6.824456
484,511
484,511
alex<agm004878621>
RbSmCr2O8
Cr-O-Rb-Sm
12
# generated using pymatgen data_RbSmCr2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85696324 _cell_length_b 5.85696324 _cell_length_c 8.10530782 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSmCr2O8 _chemical_formula_sum 'Rb1 Sm1 Cr2 O8' _cell_volume 240.79371150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Sm Sm1 1 0.00000000 0.00000000 0.50000000 1 Cr Cr2 1 0.66666667 0.33333333 0.74825200 1 Cr Cr3 1 0.33333333 0.66666667 0.25174800 1 O O4 1 0.33333333 0.66666667 0.05167230 1 O O5 1 0.81793224 0.64600799 0.68025077 1 O O6 1 0.82807575 0.18206776 0.68025077 1 O O7 1 0.66666667 0.33333333 0.94832770 1 O O8 1 0.17192425 0.81793224 0.31974923 1 O O9 1 0.18206776 0.35399201 0.31974923 1 O O10 1 0.64600799 0.82807575 0.31974923 1 O O11 1 0.35399201 0.17192425 0.68025077 1
0
4
Rb1 Sm1 Cr2 O8
[0.20933333333333334, 0.0005000000000000001, 0.0005000000000000001, 0.005374999999999999, 0.294, 0.23399999999999999, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0145, 0.15849999999999997, 0.001666666666666667, 0.04033333333333334, 0.04233333333333331, 0.0645, 0.0045000000000000005, 0.157, 0.07074999999999997, 0.09033333333333328, 0.04097916666666667, 0.0275, 0.013333333333333334, 0.010416666666666666, 0.20750000000000002, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.08195833333333333, 0.04683333333333333, 0.13516666666666668, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.28966666666666674, 0.04858333333333334, 0.08412499999999999, 0.12625]
5
0.416667
1.25
0.46
1
2.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
7.172909
1.959148
6.719912
8.67906
528,109
528,109
alex<agm001318772>
NdYZnHg
Hg-Nd-Y-Zn
4
# generated using pymatgen data_NdYZnHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26836304 _cell_length_b 5.26836304 _cell_length_c 5.26836304 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdYZnHg _chemical_formula_sum 'Nd1 Y1 Zn1 Hg1' _cell_volume 103.39798726 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.50000000 0.50000000 0.50000000 1 Zn Zn2 1 0.75000000 0.75000000 0.75000000 1 Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
30.249759
4
Nd1 Y1 Zn1 Hg1
[0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.9995, 0.4335, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005, 0.0005]
2
0.5
0.5
0.73
1
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0
6.749374
0
6.711468
6.711468
240,167
240,167
alex<agm004611894>
Tb3Ce2TmS6
Ce-S-Tb-Tm
12
# generated using pymatgen data_Tb3Ce2TmS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93198291 _cell_length_b 7.91620573 _cell_length_c 8.85045142 _cell_angle_alpha 103.11151332 _cell_angle_beta 102.83443913 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3Ce2TmS6 _chemical_formula_sum 'Tb3 Ce2 Tm1 S6' _cell_volume 261.22904145 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.50000000 0.00000000 1 Tb Tb1 1 0.16820308 0.83207916 0.33640615 1 Tb Tb2 1 0.83179692 0.16792084 0.66359385 1 Ce Ce3 1 0.16767169 0.33666473 0.33534338 1 Ce Ce4 1 0.83232831 0.66333527 0.66465662 1 Tm Tm5 1 0.50000000 0.00000000 0.00000000 1 S S6 1 0.66376588 0.07614786 0.32753175 1 S S7 1 0.33611406 0.41094317 0.67222813 1 S S8 1 0.33623412 0.92385214 0.67246825 1 S S9 1 0.00234062 0.75740968 0.00468125 1 S S10 1 0.99765938 0.24259032 0.99531875 1 S S11 1 0.66388594 0.58905683 0.32777187 1
6.930274
4
Tb3 Ce2 Tm1 S6
[0.0016666666666666668, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.19433333333333333, 0.961875, 0.4255208333333333, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001, 0.0005000000000000001]
2
0.166667
0.5
0.64
1
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6.727702
0
6.632326
6.632326
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