Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-1104877 | Lu3Pt4 | data_[Lu6Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7348]
_cell_length_b [7.7348]
_cell_length_c [7.7348]
_cell_angle_alpha [114.2412]
_cell_angle_beta [114.2412]
_cell_angle_gamma [114.2412]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu3Pt4]
_chemical_formula_sum '[Lu6 Pt8]'
_cell_volume [276.0401]
_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
[
Lu Lu0 1 0.9745 0.5963 0.7201 1
Lu Lu1 1 0.7201 0.9745 0.5963 1
Lu Lu2 1 0.5963 0.7201 0.9745 1
Lu Lu3 1 0.0255 0.4037 0.2799 1
Lu Lu4 1 0.2799 0.0255 0.4037 1
Lu Lu5 1 0.4037 0.2799 0.0255 1
Pt Pt6 1 0.0000 0.0000 0.0000 1
Pt Pt7 1 0.5000 0.5000 0.5000 1
Pt Pt8 1 0.9362 0.7710 0.4472 1
Pt Pt9 1 0.4472 0.9362 0.7710 1
Pt Pt10 1 0.7710 0.4472 0.9362 1
Pt Pt11 1 0.0638 0.2290 0.5528 1
Pt Pt12 1 0.5528 0.0638 0.2290 1
Pt Pt13 1 0.2290 0.5528 0.0638 1
] |
mp_20 | mp-12645 | LiHoO2 | data_[Li4Ho4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1579]
_cell_length_b [6.2071]
_cell_length_c [6.2839]
_cell_angle_alpha [60.4575]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiHoO2]
_chemical_formula_sum '[Li4 Ho4 O8]'
_cell_volume [208.9602]
_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
[
Li Li0 1 0.3454 0.7091 0.0634 1
Li Li1 1 0.8454 0.2909 0.4366 1
Li Li2 1 0.6546 0.2909 0.9366 1
Li Li3 1 0.1546 0.7091 0.5634 1
Ho Ho4 1 0.8697 0.7667 0.9785 1
Ho Ho5 1 0.6303 0.7667 0.4785 1
Ho Ho6 1 0.1303 0.2333 0.0215 1
Ho Ho7 1 0.3697 0.2333 0.5215 1
O O8 1 0.6092 0.5473 0.2647 1
O O9 1 0.8294 0.0091 0.1560 1
O O10 1 0.1092 0.4527 0.2353 1
O O11 1 0.3908 0.4527 0.7353 1
O O12 1 0.1706 0.9909 0.8440 1
O O13 1 0.3294 0.9909 0.3440 1
O O14 1 0.6706 0.0091 0.6560 1
O O15 1 0.8908 0.5473 0.7647 1
] |
mp_20 | mp-1227835 | BaNaTiNbO6 | data_[Ba1Na1Ti1Nb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6836]
_cell_length_b [5.6836]
_cell_length_c [5.6836]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaNaTiNbO6]
_chemical_formula_sum '[Ba1 Na1 Ti1 Nb1 O6]'
_cell_volume [129.8265]
_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 0.5000 0.5000 0.5000 1
Na Na1 1 0.0000 0.0000 0.0000 1
Ti Ti2 1 0.7500 0.7500 0.7500 1
Nb Nb3 1 0.2500 0.2500 0.2500 1
O O4 1 0.9980 0.5020 0.5020 1
O O5 1 0.5020 0.9980 0.9980 1
O O6 1 0.9980 0.5020 0.9980 1
O O7 1 0.5020 0.9980 0.5020 1
O O8 1 0.5020 0.5020 0.9980 1
O O9 1 0.9980 0.9980 0.5020 1
] |
mp_20 | mp-1183732 | CeTh3 | data_[Ce1Th3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9906]
_cell_length_b [4.9906]
_cell_length_c [4.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeTh3]
_chemical_formula_sum '[Ce1 Th3]'
_cell_volume [124.2970]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Th Th1 1 0.0000 0.5000 0.5000 1
Th Th2 1 0.5000 0.0000 0.5000 1
Th Th3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1176505 | LuHO2 | data_[Lu4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3830]
_cell_length_b [5.8335]
_cell_length_c [5.8396]
_cell_angle_alpha [71.3087]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuHO2]
_chemical_formula_sum '[Lu4 H4 O8]'
_cell_volume [173.7010]
_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
[
Lu Lu0 1 0.4847 0.2341 0.2537 1
Lu Lu1 1 0.0153 0.2341 0.7537 1
Lu Lu2 1 0.9847 0.7659 0.2463 1
Lu Lu3 1 0.5153 0.7659 0.7463 1
H H4 1 0.9718 0.2776 0.2678 1
H H5 1 0.4718 0.7224 0.2322 1
H H6 1 0.5282 0.2776 0.7678 1
H H7 1 0.0282 0.7224 0.7322 1
O O8 1 0.1378 0.1326 0.1270 1
O O9 1 0.3622 0.1326 0.6270 1
O O10 1 0.8648 0.3664 0.3586 1
O O11 1 0.3648 0.6336 0.1414 1
O O12 1 0.6352 0.3664 0.8586 1
O O13 1 0.1352 0.6336 0.6414 1
O O14 1 0.6378 0.8674 0.3730 1
O O15 1 0.8622 0.8674 0.8730 1
] |
mp_20 | mp-6144 | Na2La2Ti3O10 | data_[Na2La2Ti3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [14.6964]
_cell_length_b [14.6964]
_cell_length_c [14.6964]
_cell_angle_alpha [164.8630]
_cell_angle_beta [164.8630]
_cell_angle_gamma [21.4701]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2La2Ti3O10]
_chemical_formula_sum '[Na2 La2 Ti3 O10]'
_cell_volume [216.4069]
_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 0.7118 0.7118 0.0000 1
Na Na1 1 0.2882 0.2882 0.0000 1
La La2 1 0.5753 0.5753 0.0000 1
La La3 1 0.4247 0.4247 0.0000 1
Ti Ti4 1 0.8522 0.8522 0.0000 1
Ti Ti5 1 0.1478 0.1478 0.0000 1
Ti Ti6 1 0.0000 0.0000 0.0000 1
O O7 1 0.3667 0.8667 0.5000 1
O O8 1 0.8667 0.3667 0.5000 1
O O9 1 0.6333 0.1333 0.5000 1
O O10 1 0.1333 0.6333 0.5000 1
O O11 1 0.7914 0.7914 0.0000 1
O O12 1 0.2086 0.2086 0.0000 1
O O13 1 0.5000 0.0000 0.5000 1
O O14 1 0.0673 0.0673 0.0000 1
O O15 1 0.9327 0.9327 0.0000 1
O O16 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-757023 | VCrO3 | data_[V4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1337]
_cell_length_b [5.4930]
_cell_length_c [7.4944]
_cell_angle_alpha [95.4960]
_cell_angle_beta [90.0166]
_cell_angle_gamma [90.1084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V4 Cr4 O12]'
_cell_volume [210.3658]
_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
[
V V0 1 0.5014 0.7975 0.8493 1
V V1 1 0.9996 0.2983 0.8528 1
V V2 1 0.0016 0.7021 0.1479 1
V V3 1 0.0000 0.2970 0.3542 1
Cr Cr4 1 0.9992 0.6996 0.6485 1
Cr Cr5 1 0.5000 0.8002 0.3490 1
Cr Cr6 1 0.4999 0.1995 0.6503 1
Cr Cr7 1 0.4994 0.1999 0.1522 1
O O8 1 0.6967 0.4992 0.7472 1
O O9 1 0.1481 0.6551 0.9000 1
O O10 1 0.3465 0.8499 0.5975 1
O O11 1 0.8053 0.9997 0.7471 1
O O12 1 0.8481 0.6537 0.4012 1
O O13 1 0.3509 0.1547 0.9026 1
O O14 1 0.1547 0.3501 0.5993 1
O O15 1 0.6497 0.8497 0.0983 1
O O16 1 0.6495 0.1493 0.4029 1
O O17 1 0.8457 0.3473 0.1004 1
O O18 1 0.3050 0.4983 0.2501 1
O O19 1 0.1985 0.9989 0.2493 1
] |
mp_20 | mp-1094796 | Mg5Cd | data_[Mg5Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3217]
_cell_length_b [6.3217]
_cell_length_c [6.3217]
_cell_angle_alpha [50.0014]
_cell_angle_beta [50.0014]
_cell_angle_gamma [50.0014]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg5Cd]
_chemical_formula_sum '[Mg5 Cd1]'
_cell_volume [136.4411]
_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 0.0000 0.6646 0.3354 1
Mg Mg1 1 0.1673 0.1673 0.1673 1
Mg Mg2 1 0.3354 0.0000 0.6646 1
Mg Mg3 1 0.6646 0.3354 0.0000 1
Mg Mg4 1 0.8327 0.8327 0.8327 1
Cd Cd5 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-4308 | PrAgAs2 | data_[Pr4Ag4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0796]
_cell_length_b [4.1283]
_cell_length_c [21.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrAgAs2]
_chemical_formula_sum '[Pr4 Ag4 As8]'
_cell_volume [360.4275]
_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
[
Pr Pr0 1 0.2500 0.7750 0.6160 1
Pr Pr1 1 0.7500 0.2250 0.3840 1
Pr Pr2 1 0.7500 0.2750 0.8840 1
Pr Pr3 1 0.2500 0.7250 0.1160 1
Ag Ag4 1 0.2500 0.2242 0.2501 1
Ag Ag5 1 0.7500 0.7242 0.2499 1
Ag Ag6 1 0.7500 0.7758 0.7499 1
Ag Ag7 1 0.2500 0.2758 0.7501 1
As As8 1 0.2500 0.7759 0.8385 1
As As9 1 0.7500 0.2241 0.1615 1
As As10 1 0.7500 0.2759 0.6615 1
As As11 1 0.2500 0.7241 0.3385 1
As As12 1 0.2500 0.3002 0.5019 1
As As13 1 0.2500 0.1998 0.0019 1
As As14 1 0.7500 0.8002 0.9981 1
As As15 1 0.7500 0.6998 0.4981 1
] |
mp_20 | mp-21105 | PuSi2 | data_[Pu2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5756]
_cell_length_b [7.5756]
_cell_length_c [7.5756]
_cell_angle_alpha [149.3825]
_cell_angle_beta [149.3825]
_cell_angle_gamma [43.8485]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PuSi2]
_chemical_formula_sum '[Pu2 Si4]'
_cell_volume [112.4545]
_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
[
Pu Pu0 1 0.5000 0.5000 0.0000 1
Pu Pu1 1 0.2500 0.7500 0.5000 1
Si Si2 1 0.8327 0.3327 0.5000 1
Si Si3 1 0.0827 0.0827 0.0000 1
Si Si4 1 0.6673 0.1673 0.5000 1
Si Si5 1 0.9173 0.9173 0.0000 1
] |
mp_20 | mp-1207237 | Ho2GaNi2 | data_[Ho2Ga1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1971]
_cell_length_b [5.3259]
_cell_length_c [5.3259]
_cell_angle_alpha [60.1051]
_cell_angle_beta [66.7947]
_cell_angle_gamma [66.7947]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho2GaNi2]
_chemical_formula_sum '[Ho2 Ga1 Ni2]'
_cell_volume [91.8946]
_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
[
Ho Ho0 1 0.2020 0.2980 0.2980 1
Ho Ho1 1 0.7980 0.7020 0.7020 1
Ga Ga2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.2685 0.7315 1
Ni Ni4 1 0.5000 0.7315 0.2685 1
] |
mp_20 | mp-16267 | Dy2CdS4 | data_[Dy4Cd2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9921]
_cell_length_b [7.9921]
_cell_length_c [7.9921]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy2CdS4]
_chemical_formula_sum '[Dy4 Cd2 S8]'
_cell_volume [360.9737]
_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 0.1250 0.6250 0.6250 1
Dy Dy1 1 0.6250 0.6250 0.6250 1
Dy Dy2 1 0.6250 0.1250 0.6250 1
Dy Dy3 1 0.6250 0.6250 0.1250 1
Cd Cd4 1 0.0000 0.0000 0.0000 1
Cd Cd5 1 0.2500 0.2500 0.2500 1
S S6 1 0.8676 0.8676 0.8676 1
S S7 1 0.8527 0.3824 0.3824 1
S S8 1 0.3824 0.3824 0.8527 1
S S9 1 0.3824 0.8527 0.3824 1
S S10 1 0.8676 0.8676 0.3973 1
S S11 1 0.8676 0.3973 0.8676 1
S S12 1 0.3824 0.3824 0.3824 1
S S13 1 0.3973 0.8676 0.8676 1
] |
mp_20 | mp-1180782 | KCrF3 | data_[K2Cr2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9771]
_cell_length_b [5.9771]
_cell_length_c [5.9771]
_cell_angle_alpha [118.6102]
_cell_angle_beta [118.1472]
_cell_angle_gamma [92.8324]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCrF3]
_chemical_formula_sum '[K2 Cr2 F6]'
_cell_volume [154.4847]
_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
[
K K0 1 0.2500 0.2500 0.0000 1
K K1 1 0.7500 0.7500 0.0000 1
Cr Cr2 1 0.5000 0.0000 0.5000 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
F F4 1 0.7788 0.7451 0.5239 1
F F5 1 0.2212 0.2549 0.4761 1
F F6 1 0.2788 0.7549 0.0338 1
F F7 1 0.7212 0.2451 0.9663 1
F F8 1 0.7500 0.2500 0.5000 1
F F9 1 0.2500 0.7500 0.5000 1
] |
mp_20 | mp-1080150 | Mo3W(Se3S)2 | data_[Mo3W1Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2913]
_cell_length_b [3.2913]
_cell_length_c [36.8569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mo3W(Se3S)2]
_chemical_formula_sum '[Mo3 W1 Se6 S2]'
_cell_volume [345.7707]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.2818 1
Mo Mo2 1 0.3333 0.6667 0.6576 1
W W3 1 0.0000 0.0000 0.4696 1
Se Se4 1 0.0000 0.0000 0.7033 1
Se Se5 1 0.3333 0.6667 0.0482 1
Se Se6 1 0.3333 0.6667 0.4237 1
Se Se7 1 0.3333 0.6667 0.1396 1
Se Se8 1 0.3333 0.6667 0.5156 1
Se Se9 1 0.0000 0.0000 0.6119 1
S S10 1 0.0000 0.0000 0.3234 1
S S11 1 0.0000 0.0000 0.2402 1
] |
mp_20 | mp-570472 | CdI2 | data_[Cd5I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3291]
_cell_length_b [4.3291]
_cell_length_c [37.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd5 I10]'
_cell_volume [602.5691]
_cell_formula_units_Z [5]
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
[
Cd Cd0 1 0.0000 0.0000 0.4500 1
Cd Cd1 1 0.3333 0.6667 0.6500 1
Cd Cd2 1 0.0000 0.0000 0.0500 1
Cd Cd3 1 0.3333 0.6667 0.8500 1
Cd Cd4 1 0.3333 0.6667 0.2500 1
I I5 1 0.0000 0.0000 0.2034 1
I I6 1 0.6667 0.3333 0.2966 1
I I7 1 0.0000 0.0000 0.8034 1
I I8 1 0.6667 0.3333 0.6966 1
I I9 1 0.6667 0.3333 0.0966 1
I I10 1 0.0000 0.0000 0.6034 1
I I11 1 0.3333 0.6667 0.0035 1
I I12 1 0.6667 0.3333 0.8965 1
I I13 1 0.3333 0.6667 0.4035 1
I I14 1 0.6667 0.3333 0.4966 1
] |
mp_20 | mp-1640048 | CaFe4(CuO4)3 | data_[Ca1Fe4Cu3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4242]
_cell_length_b [6.4465]
_cell_length_c [6.4464]
_cell_angle_alpha [109.5490]
_cell_angle_beta [109.3982]
_cell_angle_gamma [109.3969]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaFe4(CuO4)3]
_chemical_formula_sum '[Ca1 Fe4 Cu3 O12]'
_cell_volume [205.6885]
_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 1.0000 1.0000 1.0000 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
Fe Fe2 1 0.0000 0.5000 0.0000 1
Fe Fe3 1 0.5000 0.5000 0.5000 1
Fe Fe4 1 0.5000 1.0000 1.0000 1
Cu Cu5 1 0.5000 0.5000 0.0000 1
Cu Cu6 1 1.0000 0.5000 0.5000 1
Cu Cu7 1 0.5000 0.0000 0.5000 1
O O8 1 0.8333 0.3137 0.1438 1
O O9 1 0.1667 0.6863 0.8562 1
O O10 1 0.8303 0.6868 0.5187 1
O O11 1 0.3116 0.4813 0.1681 1
O O12 1 0.4805 0.1699 0.3138 1
O O13 1 0.1436 0.8320 0.3133 1
O O14 1 0.6894 0.8562 0.1699 1
O O15 1 0.5195 0.8301 0.6862 1
O O16 1 0.1697 0.3132 0.4813 1
O O17 1 0.6884 0.5187 0.8319 1
O O18 1 0.8564 0.1680 0.6867 1
O O19 1 0.3106 0.1438 0.8301 1
] |
mp_20 | mp-1070925 | LaPRh | data_[La2P2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8164]
_cell_length_b [7.8164]
_cell_length_c [7.8164]
_cell_angle_alpha [149.3030]
_cell_angle_beta [149.3030]
_cell_angle_gamma [43.9655]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaPRh]
_chemical_formula_sum '[La2 P2 Rh2]'
_cell_volume [124.1001]
_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 0.7543 0.2543 0.5000 1
La La1 1 0.0043 0.0043 0.0000 1
P P2 1 0.3343 0.8343 0.5000 1
P P3 1 0.5843 0.5843 0.0000 1
Rh Rh4 1 0.1686 0.6686 0.5000 1
Rh Rh5 1 0.4186 0.4186 0.0000 1
] |
mp_20 | mp-675581 | Cr2HO4 | data_[Cr2H1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0105]
_cell_length_b [4.3093]
_cell_length_c [4.8109]
_cell_angle_alpha [87.4668]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr2HO4]
_chemical_formula_sum '[Cr2 H1 O4]'
_cell_volume [62.3503]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
H H2 1 0.5000 0.5000 0.0000 1
O O3 1 0.0000 0.2614 0.6650 1
O O4 1 0.5000 0.2609 0.1433 1
O O5 1 0.5000 0.7391 0.8567 1
O O6 1 0.0000 0.7386 0.3350 1
] |
mp_20 | mp-8018 | K2RhF6 | data_[K2Rh1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8469]
_cell_length_b [5.8469]
_cell_length_c [4.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2RhF6]
_chemical_formula_sum '[K2 Rh1 F6]'
_cell_volume [140.9547]
_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 0.3333 0.6667 0.7117 1
K K1 1 0.6667 0.3333 0.2883 1
Rh Rh2 1 0.0000 0.0000 0.0000 1
F F3 1 0.8390 0.1610 0.7735 1
F F4 1 0.8390 0.6780 0.7735 1
F F5 1 0.3220 0.1610 0.7735 1
F F6 1 0.1610 0.8390 0.2265 1
F F7 1 0.1610 0.3220 0.2265 1
F F8 1 0.6780 0.8390 0.2265 1
] |
mp_20 | mp-20521 | ScInPt2 | data_[Sc1In1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6690]
_cell_length_b [4.6690]
_cell_length_c [4.6690]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScInPt2]
_chemical_formula_sum '[Sc1 In1 Pt2]'
_cell_volume [71.9702]
_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
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
Pt Pt2 1 0.7500 0.7500 0.7500 1
Pt Pt3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1025273 | Cs2YbH4 | data_[Cs2Yb1H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Yb 1.1000 1.7500 1.0840
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3928]
_cell_length_b [8.3928]
_cell_length_c [8.3928]
_cell_angle_alpha [148.0648]
_cell_angle_beta [148.0648]
_cell_angle_gamma [45.7897]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2YbH4]
_chemical_formula_sum '[Cs2 Yb1 H4]'
_cell_volume [164.8565]
_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 0.3532 0.3532 0.0000 1
Cs Cs1 1 0.6468 0.6468 0.0000 1
Yb Yb2 1 0.0000 0.0000 0.0000 1
H H3 1 0.1508 0.1508 0.0000 1
H H4 1 0.8492 0.8492 0.0000 1
H H5 1 0.5000 0.0000 0.5000 1
H H6 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-1220482 | NbAlCr | data_[Nb4Al4Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9715]
_cell_length_b [4.9719]
_cell_length_c [8.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [60.3291]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbAlCr]
_chemical_formula_sum '[Nb4 Al4 Cr4]'
_cell_volume [179.4501]
_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
[
Nb Nb0 1 0.3361 0.3361 0.5586 1
Nb Nb1 1 0.6683 0.6683 0.4313 1
Nb Nb2 1 0.6683 0.6683 0.0687 1
Nb Nb3 1 0.3361 0.3361 0.9414 1
Al Al4 1 0.9953 0.9953 0.4945 1
Al Al5 1 0.9953 0.9953 0.0055 1
Al Al6 1 0.8328 0.3426 0.7500 1
Al Al7 1 0.3425 0.8328 0.7500 1
Cr Cr8 1 0.8336 0.8337 0.7500 1
Cr Cr9 1 0.1708 0.6488 0.2500 1
Cr Cr10 1 0.6489 0.1707 0.2500 1
Cr Cr11 1 0.1719 0.1718 0.2500 1
] |
mp_20 | mp-20784 | Ta3PbS6 | data_[Ta6Pb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8214]
_cell_length_b [5.8214]
_cell_length_c [15.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta3PbS6]
_chemical_formula_sum '[Ta6 Pb2 S12]'
_cell_volume [441.9981]
_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 0.0000 0.0000 0.2500 1
Ta Ta1 1 0.0000 0.0000 0.7500 1
Ta Ta2 1 0.3333 0.6667 0.2500 1
Ta Ta3 1 0.6667 0.3333 0.7500 1
Ta Ta4 1 0.6667 0.3333 0.2500 1
Ta Ta5 1 0.3333 0.6667 0.7500 1
Pb Pb6 1 0.0000 0.0000 0.5000 1
Pb Pb7 1 0.0000 0.0000 0.0000 1
S S8 1 0.3363 0.0000 0.1467 1
S S9 1 0.0000 0.3363 0.1467 1
S S10 1 0.6637 0.6637 0.1467 1
S S11 1 0.3363 0.3363 0.6467 1
S S12 1 0.6637 0.6637 0.3533 1
S S13 1 0.6637 0.0000 0.6467 1
S S14 1 0.0000 0.6637 0.6467 1
S S15 1 0.0000 0.6637 0.8533 1
S S16 1 0.3363 0.3363 0.8533 1
S S17 1 0.0000 0.3363 0.3533 1
S S18 1 0.3363 0.0000 0.3533 1
S S19 1 0.6637 0.0000 0.8533 1
] |
mp_20 | mp-15637 | ZnRhF6 | data_[Zn1Rh1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4830]
_cell_length_b [5.4830]
_cell_length_c [5.4830]
_cell_angle_alpha [55.6960]
_cell_angle_beta [55.6960]
_cell_angle_gamma [55.6960]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnRhF6]
_chemical_formula_sum '[Zn1 Rh1 F6]'
_cell_volume [104.9209]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
F F2 1 0.1056 0.3801 0.7596 1
F F3 1 0.7596 0.1056 0.3801 1
F F4 1 0.6199 0.2404 0.8944 1
F F5 1 0.2404 0.8944 0.6199 1
F F6 1 0.8944 0.6199 0.2404 1
F F7 1 0.3801 0.7596 0.1056 1
] |
mp_20 | mp-1208362 | TbNiSn4 | data_[Tb2Ni2Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [14.3659]
_cell_length_b [14.3659]
_cell_length_c [4.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [162.2628]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbNiSn4]
_chemical_formula_sum '[Tb2 Ni2 Sn8]'
_cell_volume [284.5623]
_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
[
Tb Tb0 1 0.8066 0.1934 0.5000 1
Tb Tb1 1 0.1934 0.8066 0.5000 1
Ni Ni2 1 0.5514 0.4486 0.0000 1
Ni Ni3 1 0.4486 0.5514 0.0000 1
Sn Sn4 1 0.6087 0.3913 0.5000 1
Sn Sn5 1 0.3913 0.6087 0.5000 1
Sn Sn6 1 0.7140 0.2860 0.0000 1
Sn Sn7 1 0.2860 0.7140 0.0000 1
Sn Sn8 1 0.8905 0.1095 0.0000 1
Sn Sn9 1 0.1095 0.8905 0.0000 1
Sn Sn10 1 0.0000 0.0000 0.0000 1
Sn Sn11 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1208877 | Sr2EuTa(CuO4)2 | data_[Sr2Eu1Ta1Cu2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9437]
_cell_length_b [3.9437]
_cell_length_c [11.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2EuTa(CuO4)2]
_chemical_formula_sum '[Sr2 Eu1 Ta1 Cu2 O8]'
_cell_volume [183.2395]
_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 0.5000 0.5000 0.2002 1
Sr Sr1 1 0.5000 0.5000 0.7998 1
Eu Eu2 1 0.5000 0.5000 0.5000 1
Ta Ta3 1 0.0000 0.0000 0.0000 1
Cu Cu4 1 0.0000 0.0000 0.3557 1
Cu Cu5 1 0.0000 0.0000 0.6443 1
O O6 1 0.0000 0.0000 0.1684 1
O O7 1 0.0000 0.0000 0.8316 1
O O8 1 0.0000 0.5000 0.0000 1
O O9 1 0.5000 0.0000 0.0000 1
O O10 1 0.0000 0.5000 0.3674 1
O O11 1 0.0000 0.5000 0.6326 1
O O12 1 0.5000 0.0000 0.3674 1
O O13 1 0.5000 0.0000 0.6326 1
] |
mp_20 | mp-1111579 | K2TlGaF6 | data_[K2Tl1Ga1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4378]
_cell_length_b [6.4378]
_cell_length_c [6.4378]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2TlGaF6]
_chemical_formula_sum '[K2 Tl1 Ga1 F6]'
_cell_volume [188.6657]
_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 0.7500 0.7500 0.7500 1
K K1 1 0.2500 0.2500 0.2500 1
Tl Tl2 1 0.5000 0.5000 0.5000 1
Ga Ga3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7884 0.2116 0.2116 1
F F5 1 0.2116 0.2116 0.7884 1
F F6 1 0.2116 0.7884 0.7884 1
F F7 1 0.2116 0.7884 0.2116 1
F F8 1 0.7884 0.2116 0.7884 1
F F9 1 0.7884 0.7884 0.2116 1
] |
mp_20 | mp-541771 | Bi4RuI2 | data_[Bi8Ru2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.4610]
_cell_length_b [9.4610]
_cell_length_c [9.4610]
_cell_angle_alpha [97.6027]
_cell_angle_beta [97.6027]
_cell_angle_gamma [137.3404]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi4RuI2]
_chemical_formula_sum '[Bi8 Ru2 I4]'
_cell_volume [534.5504]
_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
[
Bi Bi0 1 0.1623 0.9417 0.1041 1
Bi Bi1 1 0.0583 0.1623 0.2206 1
Bi Bi2 1 0.9417 0.8377 0.7794 1
Bi Bi3 1 0.8377 0.0583 0.8959 1
Bi Bi4 1 0.5852 0.3277 0.9129 1
Bi Bi5 1 0.6723 0.5852 0.2575 1
Bi Bi6 1 0.3277 0.4148 0.7425 1
Bi Bi7 1 0.4148 0.6723 0.0871 1
Ru Ru8 1 0.2905 0.2905 0.0000 1
Ru Ru9 1 0.7095 0.7095 0.0000 1
I I10 1 0.8372 0.3843 0.2216 1
I I11 1 0.6157 0.8372 0.4529 1
I I12 1 0.3843 0.1628 0.5471 1
I I13 1 0.1628 0.6157 0.7784 1
] |
mp_20 | mp-21194 | NdGeRu | data_[Nd2Ge2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3168]
_cell_length_b [4.3168]
_cell_length_c [6.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdGeRu]
_chemical_formula_sum '[Nd2 Ge2 Ru2]'
_cell_volume [128.6007]
_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
[
Nd Nd0 1 0.0000 0.5000 0.3138 1
Nd Nd1 1 0.5000 0.0000 0.6862 1
Ge Ge2 1 0.0000 0.5000 0.8077 1
Ge Ge3 1 0.5000 0.0000 0.1923 1
Ru Ru4 1 0.0000 0.0000 0.0000 1
Ru Ru5 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1071627 | LaSiNi4 | data_[La1Si1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9200]
_cell_length_b [4.9200]
_cell_length_c [3.9693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [115.7075]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaSiNi4]
_chemical_formula_sum '[La1 Si1 Ni4]'
_cell_volume [86.5723]
_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 0.0000 0.0000 0.0000 1
Si Si1 1 0.5000 0.5000 0.5000 1
Ni Ni2 1 0.3435 0.6565 0.0000 1
Ni Ni3 1 0.6565 0.3435 0.0000 1
Ni Ni4 1 0.5000 0.0000 0.5000 1
Ni Ni5 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-1054 | ErTl | data_[Er1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5270]
_cell_length_b [3.5270]
_cell_length_c [4.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErTl]
_chemical_formula_sum '[Er1 Tl1]'
_cell_volume [53.4289]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1216594 | TmCuSi | data_[Tm1Cu1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6115]
_cell_length_b [4.1236]
_cell_length_c [4.1256]
_cell_angle_alpha [119.9763]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmCuSi]
_chemical_formula_sum '[Tm1 Cu1 Si1]'
_cell_volume [53.2209]
_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
[
Tm Tm0 1 0.0000 0.9999 0.0000 1
Cu Cu1 1 0.5000 0.3335 0.6671 1
Si Si2 1 0.5000 0.6666 0.3329 1
] |
mp_20 | mp-1025223 | Hf4Al3 | data_[Hf4Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3595]
_cell_length_b [5.3595]
_cell_length_c [5.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf4Al3]
_chemical_formula_sum '[Hf4 Al3]'
_cell_volume [134.7597]
_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 0.0000 0.0000 0.2588 1
Hf Hf1 1 0.0000 0.0000 0.7412 1
Hf Hf2 1 0.3333 0.6667 0.5000 1
Hf Hf3 1 0.6667 0.3333 0.5000 1
Al Al4 1 0.5000 0.0000 0.0000 1
Al Al5 1 0.0000 0.5000 0.0000 1
Al Al6 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1221728 | MnCrPt6 | data_[Mn1Cr1Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9368]
_cell_length_b [3.9368]
_cell_length_c [7.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnCrPt6]
_chemical_formula_sum '[Mn1 Cr1 Pt6]'
_cell_volume [121.2973]
_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 0.0000 0.0000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
Pt Pt2 1 0.5000 0.5000 0.0000 1
Pt Pt3 1 0.5000 0.5000 0.5000 1
Pt Pt4 1 0.5000 0.0000 0.2482 1
Pt Pt5 1 0.5000 0.0000 0.7518 1
Pt Pt6 1 0.0000 0.5000 0.2482 1
Pt Pt7 1 0.0000 0.5000 0.7518 1
] |
mp_20 | mp-11393 | Nb3Ga2 | data_[Nb6Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9525]
_cell_length_b [6.9525]
_cell_length_c [3.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3Ga2]
_chemical_formula_sum '[Nb6 Ga4]'
_cell_volume [170.6780]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Nb Nb1 1 0.5000 0.5000 0.0000 1
Nb Nb2 1 0.6755 0.1755 0.5000 1
Nb Nb3 1 0.1755 0.3245 0.5000 1
Nb Nb4 1 0.8245 0.6755 0.5000 1
Nb Nb5 1 0.3245 0.8245 0.5000 1
Ga Ga6 1 0.8740 0.3740 0.0000 1
Ga Ga7 1 0.3740 0.1260 0.0000 1
Ga Ga8 1 0.6260 0.8740 0.0000 1
Ga Ga9 1 0.1260 0.6260 0.0000 1
] |
mp_20 | mp-755829 | BSbO3 | data_[B4Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0206]
_cell_length_b [5.0206]
_cell_length_c [13.0249]
_cell_angle_alpha [82.2330]
_cell_angle_beta [82.2330]
_cell_angle_gamma [102.2784]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BSbO3]
_chemical_formula_sum '[B4 Sb4 O12]'
_cell_volume [313.2766]
_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
[
B B0 1 0.9375 0.3436 0.3528 1
B B1 1 0.6564 0.0625 0.1472 1
B B2 1 0.3436 0.9375 0.8528 1
B B3 1 0.0625 0.6564 0.6472 1
Sb Sb4 1 0.6671 0.0147 0.6284 1
Sb Sb5 1 0.0147 0.6671 0.1284 1
Sb Sb6 1 0.3329 0.9853 0.3716 1
Sb Sb7 1 0.9853 0.3329 0.8716 1
O O8 1 0.8728 0.2846 0.0968 1
O O9 1 0.7154 0.1272 0.4032 1
O O10 1 0.8980 0.5626 0.2857 1
O O11 1 0.4374 0.1020 0.2143 1
O O12 1 0.7986 0.6632 0.6259 1
O O13 1 0.6632 0.7986 0.1259 1
O O14 1 0.3368 0.2014 0.8741 1
O O15 1 0.2014 0.3368 0.3741 1
O O16 1 0.5626 0.8980 0.7857 1
O O17 1 0.1020 0.4374 0.7143 1
O O18 1 0.2846 0.8728 0.5968 1
O O19 1 0.1272 0.7154 0.9032 1
] |
mp_20 | mp-774146 | W(BrO)2 | data_[W2Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8696]
_cell_length_b [7.7078]
_cell_length_c [8.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [W(BrO)2]
_chemical_formula_sum '[W2 Br4 O4]'
_cell_volume [263.1843]
_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
[
W W0 1 0.0250 0.9729 0.0000 1
W W1 1 0.9750 0.4729 0.0000 1
Br Br2 1 0.9958 0.9592 0.7174 1
Br Br3 1 0.9958 0.9592 0.2826 1
Br Br4 1 0.0042 0.4592 0.7174 1
Br Br5 1 0.0042 0.4592 0.2826 1
O O6 1 0.5073 0.9686 0.0000 1
O O7 1 0.9981 0.7172 0.0000 1
O O8 1 0.4927 0.4686 0.0000 1
O O9 1 0.0019 0.2172 0.0000 1
] |
mp_20 | mp-2858 | ZrO2 | data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2685]
_cell_length_b [5.2336]
_cell_length_c [5.4185]
_cell_angle_alpha [79.9452]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [147.1104]
_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
[
Zr Zr0 1 0.0442 0.2760 0.7897 1
Zr Zr1 1 0.4558 0.2760 0.2897 1
Zr Zr2 1 0.5442 0.7240 0.7103 1
Zr Zr3 1 0.9558 0.7240 0.2103 1
O O4 1 0.8198 0.9390 0.8546 1
O O5 1 0.6802 0.9390 0.3546 1
O O6 1 0.7443 0.4530 0.0219 1
O O7 1 0.2443 0.5470 0.4781 1
O O8 1 0.7557 0.4530 0.5219 1
O O9 1 0.2557 0.5470 0.9781 1
O O10 1 0.3198 0.0610 0.6454 1
O O11 1 0.1802 0.0610 0.1454 1
] |
mp_20 | mp-567670 | Ho3(AgSn)4 | data_[Ho3Ag4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.7949]
_cell_length_b [8.7949]
_cell_length_c [8.7949]
_cell_angle_alpha [149.8707]
_cell_angle_beta [130.2425]
_cell_angle_gamma [59.2749]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho3(AgSn)4]
_chemical_formula_sum '[Ho3 Ag4 Sn4]'
_cell_volume [258.6093]
_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
[
Ho Ho0 1 0.3734 0.8734 0.5000 1
Ho Ho1 1 0.0000 0.0000 0.0000 1
Ho Ho2 1 0.6266 0.1266 0.5000 1
Ag Ag3 1 0.9737 0.6719 0.3017 1
Ag Ag4 1 0.0263 0.3281 0.6983 1
Ag Ag5 1 0.3702 0.6719 0.6983 1
Ag Ag6 1 0.6298 0.3281 0.3017 1
Sn Sn7 1 0.6972 0.5000 0.1972 1
Sn Sn8 1 0.3028 0.5000 0.8028 1
Sn Sn9 1 0.2151 0.2151 0.0000 1
Sn Sn10 1 0.7849 0.7849 0.0000 1
] |
mp_20 | mp-13093 | La3Ni2Sn7 | data_[La3Ni2Sn7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [14.0925]
_cell_length_b [14.0925]
_cell_length_c [4.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [160.9831]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La3Ni2Sn7]
_chemical_formula_sum '[La3 Ni2 Sn7]'
_cell_volume [301.1891]
_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 0.1843 0.8157 0.0000 1
La La1 1 0.8157 0.1843 0.0000 1
La La2 1 0.5000 0.5000 0.5000 1
Ni Ni3 1 0.3720 0.6280 0.5000 1
Ni Ni4 1 0.6280 0.3720 0.5000 1
Sn Sn5 1 0.0893 0.9106 0.5000 1
Sn Sn6 1 0.9106 0.0893 0.5000 1
Sn Sn7 1 0.2815 0.7185 0.5000 1
Sn Sn8 1 0.7185 0.2815 0.5000 1
Sn Sn9 1 0.0000 0.0000 0.0000 1
Sn Sn10 1 0.5892 0.4108 0.0000 1
Sn Sn11 1 0.4108 0.5892 0.0000 1
] |
mp_20 | mp-1113749 | Rb2AgIrF6 | data_[Rb2Ag1Ir1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3043]
_cell_length_b [6.3043]
_cell_length_c [6.3043]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2AgIrF6]
_chemical_formula_sum '[Rb2 Ag1 Ir1 F6]'
_cell_volume [177.1699]
_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 0.7500 0.7500 0.7500 1
Rb Rb1 1 0.2500 0.2500 0.2500 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7704 0.2296 0.2296 1
F F5 1 0.2296 0.2296 0.7704 1
F F6 1 0.2296 0.7704 0.7704 1
F F7 1 0.2296 0.7704 0.2296 1
F F8 1 0.7704 0.2296 0.7704 1
F F9 1 0.7704 0.7704 0.2296 1
] |
mp_20 | mp-1027292 | MoWSeS3 | data_[Mo2W2Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2202]
_cell_length_b [3.2202]
_cell_length_c [36.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoWSeS3]
_chemical_formula_sum '[Mo2 W2 Se2 S6]'
_cell_volume [326.3246]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6576 1
Se Se4 1 0.3333 0.6667 0.4226 1
Se Se5 1 0.3333 0.6667 0.5167 1
S S6 1 0.0000 0.0000 0.3248 1
S S7 1 0.0000 0.0000 0.7005 1
S S8 1 0.3333 0.6667 0.0511 1
S S9 1 0.3333 0.6667 0.1367 1
S S10 1 0.0000 0.0000 0.2388 1
S S11 1 0.0000 0.0000 0.6146 1
] |
mp_20 | mp-759110 | Mn3(O2F)2 | data_[Mn6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5998]
_cell_length_b [5.5671]
_cell_length_c [7.6946]
_cell_angle_alpha [86.8575]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(O2F)2]
_chemical_formula_sum '[Mn6 O8 F4]'
_cell_volume [196.7433]
_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
[
Mn Mn0 1 0.5295 0.5694 0.6579 1
Mn Mn1 1 0.4931 0.2327 0.0025 1
Mn Mn2 1 0.4907 0.9088 0.3199 1
Mn Mn3 1 0.9931 0.7673 0.9975 1
Mn Mn4 1 0.0295 0.4306 0.3421 1
Mn Mn5 1 0.9907 0.0912 0.6801 1
O O6 1 0.1942 0.7213 0.2212 1
O O7 1 0.1927 0.0464 0.8989 1
O O8 1 0.1941 0.3786 0.5743 1
O O9 1 0.3063 0.2108 0.2325 1
O O10 1 0.6927 0.9536 0.1011 1
O O11 1 0.6941 0.6214 0.4257 1
O O12 1 0.6942 0.2787 0.7788 1
O O13 1 0.8063 0.7892 0.7675 1
F F14 1 0.2923 0.8878 0.5612 1
F F15 1 0.3070 0.5446 0.9011 1
F F16 1 0.8070 0.4554 0.0989 1
F F17 1 0.7923 0.1122 0.4388 1
] |
mp_20 | mp-1212173 | In6Ge2IrO8 | data_[In6Ge2Ir1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2482]
_cell_length_b [7.2482]
_cell_length_c [7.2482]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In6Ge2IrO8]
_chemical_formula_sum '[In6 Ge2 Ir1 O8]'
_cell_volume [269.2649]
_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 0.7505 0.2495 0.2495 1
In In1 1 0.2495 0.7505 0.7505 1
In In2 1 0.2495 0.7505 0.2495 1
In In3 1 0.7505 0.2495 0.7505 1
In In4 1 0.2495 0.2495 0.7505 1
In In5 1 0.7505 0.7505 0.2495 1
Ge Ge6 1 0.2500 0.2500 0.2500 1
Ge Ge7 1 0.7500 0.7500 0.7500 1
Ir Ir8 1 0.0000 0.0000 0.0000 1
O O9 1 0.3529 0.3529 0.3529 1
O O10 1 0.6471 0.6471 0.6471 1
O O11 1 0.3529 0.3529 0.9413 1
O O12 1 0.3529 0.9413 0.3529 1
O O13 1 0.6471 0.6471 0.0587 1
O O14 1 0.6471 0.0587 0.6471 1
O O15 1 0.9413 0.3529 0.3529 1
O O16 1 0.0587 0.6471 0.6471 1
] |
mp_20 | mp-1222944 | LaNd3Cr4O12 | data_[La1Nd3Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8444]
_cell_length_b [5.5044]
_cell_length_c [5.6059]
_cell_angle_alpha [89.9707]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaNd3Cr4O12]
_chemical_formula_sum '[La1 Nd3 Cr4 O12]'
_cell_volume [242.0570]
_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 0.5000 0.4916 0.5404 1
Nd Nd1 1 0.5000 0.0109 0.0476 1
Nd Nd2 1 0.0000 0.5113 0.4505 1
Nd Nd3 1 0.0000 0.9897 0.9522 1
Cr Cr4 1 0.2488 0.0003 0.5005 1
Cr Cr5 1 0.7508 0.4995 0.9990 1
Cr Cr6 1 0.7512 0.0003 0.5005 1
Cr Cr7 1 0.2492 0.4995 0.9990 1
O O8 1 0.5000 0.5877 0.9813 1
O O9 1 0.5000 0.9202 0.4756 1
O O10 1 0.0000 0.4126 0.0239 1
O O11 1 0.0000 0.0883 0.5248 1
O O12 1 0.2941 0.2034 0.7956 1
O O13 1 0.7066 0.2916 0.2909 1
O O14 1 0.7968 0.7923 0.2083 1
O O15 1 0.2021 0.7067 0.7075 1
O O16 1 0.2032 0.7923 0.2083 1
O O17 1 0.7979 0.7067 0.7075 1
O O18 1 0.7059 0.2034 0.7956 1
O O19 1 0.2934 0.2916 0.2909 1
] |
mp_20 | mp-3732 | Ti2CS | data_[Ti4C2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2047]
_cell_length_b [3.2047]
_cell_length_c [11.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2CS]
_chemical_formula_sum '[Ti4 C2 S2]'
_cell_volume [100.1793]
_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
[
Ti Ti0 1 0.3333 0.6667 0.4006 1
Ti Ti1 1 0.6667 0.3333 0.9006 1
Ti Ti2 1 0.6667 0.3333 0.5994 1
Ti Ti3 1 0.3333 0.6667 0.0994 1
C C4 1 0.0000 0.0000 0.5000 1
C C5 1 0.0000 0.0000 0.0000 1
S S6 1 0.6667 0.3333 0.2500 1
S S7 1 0.3333 0.6667 0.7500 1
] |
mp_20 | mp-19723 | InAuO2 | data_[In2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.3697]
_cell_length_b [3.3697]
_cell_length_c [12.5523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InAuO2]
_chemical_formula_sum '[In2 Au2 O4]'
_cell_volume [123.4314]
_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
[
In In0 1 0.0000 0.0000 0.0000 1
In In1 1 0.0000 0.0000 0.5000 1
Au Au2 1 0.6667 0.3333 0.7500 1
Au Au3 1 0.3333 0.6667 0.2500 1
O O4 1 0.3333 0.6667 0.4157 1
O O5 1 0.6667 0.3333 0.9157 1
O O6 1 0.3333 0.6667 0.0843 1
O O7 1 0.6667 0.3333 0.5843 1
] |
mp_20 | mp-1183555 | CaNdAg2 | data_[Ca1Nd1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2714]
_cell_length_b [5.2714]
_cell_length_c [5.2714]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaNdAg2]
_chemical_formula_sum '[Ca1 Nd1 Ag2]'
_cell_volume [103.5740]
_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 0.5000 0.5000 0.5000 1
Nd Nd1 1 0.0000 0.0000 0.0000 1
Ag Ag2 1 0.7500 0.7500 0.7500 1
Ag Ag3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1179773 | Sr2(PPd)3 | data_[Sr4P6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [17.5678]
_cell_length_b [17.5678]
_cell_length_c [17.5678]
_cell_angle_alpha [166.1862]
_cell_angle_beta [166.0703]
_cell_angle_gamma [19.6663]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2(PPd)3]
_chemical_formula_sum '[Sr4 P6 Pd6]'
_cell_volume [311.6108]
_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 0.5728 0.5728 0.0000 1
Sr Sr1 1 0.4272 0.4272 0.0000 1
Sr Sr2 1 0.6777 0.1777 0.5000 1
Sr Sr3 1 0.3223 0.8223 0.5000 1
P P4 1 0.1460 0.6460 0.5000 1
P P5 1 0.8540 0.3540 0.5000 1
P P6 1 0.7887 0.2887 0.5000 1
P P7 1 0.2113 0.7113 0.5000 1
P P8 1 0.0403 0.0403 0.0000 1
P P9 1 0.9597 0.9597 0.0000 1
Pd Pd10 1 0.0000 0.5000 0.5000 1
Pd Pd11 1 0.7506 0.7506 0.0000 1
Pd Pd12 1 0.2494 0.2494 0.0000 1
Pd Pd13 1 0.1102 0.1102 0.0000 1
Pd Pd14 1 0.8898 0.8898 0.0000 1
Pd Pd15 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-998537 | ZnAgF3 | data_[Zn2Ag2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3786]
_cell_length_b [6.3786]
_cell_length_c [6.3786]
_cell_angle_alpha [51.4590]
_cell_angle_beta [51.4590]
_cell_angle_gamma [51.4590]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnAgF3]
_chemical_formula_sum '[Zn2 Ag2 F6]'
_cell_volume [146.6037]
_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
[
Zn Zn0 1 0.6588 0.6588 0.6588 1
Zn Zn1 1 0.3412 0.3412 0.3412 1
Ag Ag2 1 0.8584 0.8584 0.8584 1
Ag Ag3 1 0.1416 0.1416 0.1416 1
F F4 1 0.6913 0.0587 0.4590 1
F F5 1 0.4590 0.6913 0.0587 1
F F6 1 0.0587 0.4590 0.6913 1
F F7 1 0.3087 0.9413 0.5410 1
F F8 1 0.9413 0.5410 0.3087 1
F F9 1 0.5410 0.3087 0.9413 1
] |
mp_20 | mp-10271 | ZnCo3C | data_[Zn1Co3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7379]
_cell_length_b [3.7379]
_cell_length_c [3.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnCo3C]
_chemical_formula_sum '[Zn1 Co3 C1]'
_cell_volume [52.2272]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.0000 0.5000 0.5000 1
Co Co2 1 0.5000 0.5000 0.0000 1
Co Co3 1 0.5000 0.0000 0.5000 1
C C4 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1188435 | Y2Co3Si5 | data_[Y4Co6Si10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8555]
_cell_length_b [7.8555]
_cell_length_c [5.5176]
_cell_angle_alpha [70.8231]
_cell_angle_beta [70.8231]
_cell_angle_gamma [93.4212]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2Co3Si5]
_chemical_formula_sum '[Y4 Co6 Si10]'
_cell_volume [298.3367]
_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
[
Y Y0 1 0.8696 0.5973 0.7632 1
Y Y1 1 0.4027 0.1304 0.7368 1
Y Y2 1 0.1304 0.4027 0.2368 1
Y Y3 1 0.5973 0.8696 0.2632 1
Co Co4 1 0.2634 0.5401 0.6256 1
Co Co5 1 0.4599 0.7366 0.8744 1
Co Co6 1 0.7366 0.4599 0.3744 1
Co Co7 1 0.5401 0.2634 0.1256 1
Co Co8 1 0.0033 0.9967 0.7500 1
Co Co9 1 0.9967 0.0033 0.2500 1
Si Si10 1 0.0644 0.2622 0.8352 1
Si Si11 1 0.7378 0.9356 0.6648 1
Si Si12 1 0.9356 0.7378 0.1648 1
Si Si13 1 0.2622 0.0644 0.3352 1
Si Si14 1 0.2142 0.7858 0.7500 1
Si Si15 1 0.7858 0.2142 0.2500 1
Si Si16 1 0.5114 0.4886 0.7500 1
Si Si17 1 0.4886 0.5114 0.2500 1
Si Si18 1 0.7714 0.2286 0.7500 1
Si Si19 1 0.2286 0.7714 0.2500 1
] |
mp_20 | mp-1216585 | Tl4Br3Cl | data_[Tl4Br3Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0161]
_cell_length_b [4.0161]
_cell_length_c [16.0955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl4Br3Cl]
_chemical_formula_sum '[Tl4 Br3 Cl1]'
_cell_volume [259.6114]
_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
[
Tl Tl0 1 0.0000 0.0000 0.8784 1
Tl Tl1 1 0.0000 0.0000 0.1216 1
Tl Tl2 1 0.0000 0.0000 0.3749 1
Tl Tl3 1 0.0000 0.0000 0.6251 1
Br Br4 1 0.5000 0.5000 0.2492 1
Br Br5 1 0.5000 0.5000 0.5000 1
Br Br6 1 0.5000 0.5000 0.7508 1
Cl Cl7 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-756638 | NbRhO4 | data_[Nb2Rh2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6907]
_cell_length_b [5.6907]
_cell_length_c [5.6907]
_cell_angle_alpha [106.4829]
_cell_angle_beta [106.4829]
_cell_angle_gamma [115.6290]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbRhO4]
_chemical_formula_sum '[Nb2 Rh2 O8]'
_cell_volume [140.6264]
_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
[
Nb Nb0 1 0.7655 0.2655 0.5000 1
Nb Nb1 1 0.5155 0.5155 0.0000 1
Rh Rh2 1 0.2475 0.7475 0.5000 1
Rh Rh3 1 0.9975 0.9975 0.0000 1
O O4 1 0.4500 0.2556 0.1944 1
O O5 1 0.9437 0.7379 0.2058 1
O O6 1 0.5056 0.8112 0.3056 1
O O7 1 0.9879 0.2821 0.2942 1
O O8 1 0.9879 0.6937 0.7058 1
O O9 1 0.5056 0.2000 0.6944 1
O O10 1 0.0612 0.2556 0.8056 1
O O11 1 0.5321 0.7379 0.7942 1
] |
mp_20 | mp-1181681 | K3NaFeCl6 | data_[K3Na1Fe1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9025]
_cell_length_b [7.9025]
_cell_length_c [6.9963]
_cell_angle_alpha [71.9421]
_cell_angle_beta [71.9421]
_cell_angle_gamma [111.9931]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3NaFeCl6]
_chemical_formula_sum '[K3 Na1 Fe1 Cl6]'
_cell_volume [337.1953]
_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 0.5000 0.5000 0.5000 1
K K1 1 0.5000 0.0000 0.0000 1
K K2 1 0.0000 0.5000 0.0000 1
Na Na3 1 0.0000 0.0000 0.5000 1
Fe Fe4 1 0.0000 0.0000 0.0000 1
Cl Cl5 1 0.0072 0.2776 0.6934 1
Cl Cl6 1 0.7308 0.7308 0.9707 1
Cl Cl7 1 0.2776 0.0072 0.6934 1
Cl Cl8 1 0.9928 0.7224 0.3066 1
Cl Cl9 1 0.2692 0.2692 0.0293 1
Cl Cl10 1 0.7224 0.9928 0.3066 1
] |
mp_20 | mp-515 | TmTl | data_[Tm1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7618]
_cell_length_b [3.7618]
_cell_length_c [3.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmTl]
_chemical_formula_sum '[Tm1 Tl1]'
_cell_volume [53.2347]
_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
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-29157 | Si3P2Pt | data_[Si6P4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8891]
_cell_length_b [5.5239]
_cell_length_c [8.1495]
_cell_angle_alpha [91.3941]
_cell_angle_beta [93.5259]
_cell_angle_gamma [107.9517]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3P2Pt]
_chemical_formula_sum '[Si6 P4 Pt2]'
_cell_volume [208.7677]
_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
[
Si Si0 1 0.6670 0.6078 0.0735 1
Si Si1 1 0.1780 0.7550 0.8041 1
Si Si2 1 0.6666 0.9624 0.7548 1
Si Si3 1 0.5611 0.3313 0.6699 1
Si Si4 1 0.3533 0.0245 0.2333 1
Si Si5 1 0.0566 0.4526 0.3964 1
P P6 1 0.1924 0.1182 0.4796 1
P P7 1 0.2950 0.3971 0.8856 1
P P8 1 0.4950 0.6920 0.3181 1
P P9 1 0.7952 0.2698 0.1635 1
Pt Pt10 1 0.8523 0.7162 0.5581 1
Pt Pt11 1 0.9998 0.9987 0.0008 1
] |
mp_20 | mp-20480 | Er(Fe2Ge)2 | data_[Er2Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8616]
_cell_length_b [7.1135]
_cell_length_c [7.2957]
_cell_angle_alpha [90.0162]
_cell_angle_beta [90.0002]
_cell_angle_gamma [90.0002]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er(Fe2Ge)2]
_chemical_formula_sum '[Er2 Fe8 Ge4]'
_cell_volume [200.4079]
_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
[
Er Er0 1 0.5000 1.0000 1.0000 1
Er Er1 1 1.0000 0.5001 0.4999 1
Fe Fe2 1 1.0000 0.9129 0.6457 1
Fe Fe3 1 1.0000 0.3563 0.0949 1
Fe Fe4 1 0.5000 0.5872 0.1456 1
Fe Fe5 1 0.0000 0.0871 0.3544 1
Fe Fe6 1 0.5000 0.1437 0.5949 1
Fe Fe7 1 0.5000 0.4129 0.8544 1
Fe Fe8 1 1.0000 0.6436 0.9051 1
Fe Fe9 1 0.5000 0.8562 0.4051 1
Ge Ge10 1 0.5000 0.7203 0.7112 1
Ge Ge11 1 0.5000 0.2798 0.2888 1
Ge Ge12 1 0.0000 0.2202 0.7888 1
Ge Ge13 1 0.0000 0.7798 0.2113 1
] |
mp_20 | mp-510564 | NdIn5Rh | data_[Nd1In5Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7342]
_cell_length_b [4.7342]
_cell_length_c [7.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdIn5Rh]
_chemical_formula_sum '[Nd1 In5 Rh1]'
_cell_volume [172.3112]
_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 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.0000 1
In In2 1 0.0000 0.5000 0.3034 1
In In3 1 0.5000 0.0000 0.3034 1
In In4 1 0.0000 0.5000 0.6966 1
In In5 1 0.5000 0.0000 0.6966 1
Rh Rh6 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1186332 | NdTm3 | data_[Nd2Tm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1995]
_cell_length_b [7.1995]
_cell_length_c [5.6794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdTm3]
_chemical_formula_sum '[Nd2 Tm6]'
_cell_volume [254.9373]
_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
[
Nd Nd0 1 0.6667 0.3333 0.2500 1
Nd Nd1 1 0.3333 0.6667 0.7500 1
Tm Tm2 1 0.8356 0.1644 0.7500 1
Tm Tm3 1 0.3288 0.1644 0.7500 1
Tm Tm4 1 0.8356 0.6712 0.7500 1
Tm Tm5 1 0.1644 0.8356 0.2500 1
Tm Tm6 1 0.6712 0.8356 0.2500 1
Tm Tm7 1 0.1644 0.3288 0.2500 1
] |
mp_20 | mp-862912 | PmHgAu2 | data_[Pm1Hg1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0411]
_cell_length_b [5.0411]
_cell_length_c [5.0411]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PmHgAu2]
_chemical_formula_sum '[Pm1 Hg1 Au2]'
_cell_volume [90.5875]
_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
[
Pm Pm0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
Au Au2 1 0.7500 0.7500 0.7500 1
Au Au3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1219067 | Sn5Ge2(SbTe5)2 | data_[Sn5Ge2Sb2Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4025]
_cell_length_b [4.4025]
_cell_length_c [37.6425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [86.6475]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn5Ge2(SbTe5)2]
_chemical_formula_sum '[Sn5 Ge2 Sb2 Te10]'
_cell_volume [630.4097]
_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
[
Sn Sn0 1 0.2996 0.1498 0.5506 1
Sn Sn1 1 0.8980 0.4490 0.6530 1
Sn Sn2 1 0.4976 0.7488 0.7536 1
Sn Sn3 1 0.0968 0.0484 0.8548 1
Sn Sn4 1 0.6942 0.3471 0.9587 1
Ge Ge5 1 0.0956 0.5478 0.3566 1
Ge Ge6 1 0.6989 0.8494 0.4517 1
Sb Sb7 1 0.9036 0.9518 0.1445 1
Sb Sb8 1 0.4979 0.2489 0.2532 1
Te Te9 1 0.4016 0.7008 0.8976 1
Te Te10 1 0.2025 0.1013 0.6962 1
Te Te11 1 0.8024 0.4012 0.7964 1
Te Te12 1 0.0071 0.5035 0.4894 1
Te Te13 1 0.6036 0.8018 0.5946 1
Te Te14 1 0.4035 0.2017 0.3948 1
Te Te15 1 0.1986 0.5993 0.2021 1
Te Te16 1 0.7998 0.8999 0.3002 1
Te Te17 1 0.9995 0.9997 0.0008 1
Te Te18 1 0.5991 0.2996 0.1013 1
] |
mp_20 | mp-1147677 | Ca(Cu3O4)2 | data_[Ca1Cu6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5604]
_cell_length_b [6.5604]
_cell_length_c [6.5604]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(Cu3O4)2]
_chemical_formula_sum '[Ca1 Cu6 O8]'
_cell_volume [199.6524]
_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 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.0000 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
Cu Cu3 1 0.5000 0.0000 0.5000 1
Cu Cu4 1 0.0000 0.0000 0.5000 1
Cu Cu5 1 0.5000 0.0000 0.0000 1
Cu Cu6 1 0.0000 0.5000 0.0000 1
O O7 1 0.1452 0.1452 0.1452 1
O O8 1 0.8548 0.8548 0.4357 1
O O9 1 0.1452 0.1452 0.5643 1
O O10 1 0.8548 0.4357 0.8548 1
O O11 1 0.5643 0.1452 0.1452 1
O O12 1 0.1452 0.5643 0.1452 1
O O13 1 0.4357 0.8548 0.8548 1
O O14 1 0.8548 0.8548 0.8548 1
] |
mp_20 | mp-1078613 | DyPt | data_[Dy4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5561]
_cell_length_b [5.5716]
_cell_length_c [7.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyPt]
_chemical_formula_sum '[Dy4 Pt4]'
_cell_volume [178.7174]
_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
[
Dy Dy0 1 0.2500 0.3621 0.6812 1
Dy Dy1 1 0.2500 0.1379 0.1812 1
Dy Dy2 1 0.7500 0.6379 0.3188 1
Dy Dy3 1 0.7500 0.8621 0.8188 1
Pt Pt4 1 0.2500 0.8476 0.5452 1
Pt Pt5 1 0.2500 0.6524 0.0452 1
Pt Pt6 1 0.7500 0.1524 0.4548 1
Pt Pt7 1 0.7500 0.3476 0.9548 1
] |
mp_20 | mp-2001 | LaTl3 | data_[La1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9077]
_cell_length_b [4.9077]
_cell_length_c [4.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaTl3]
_chemical_formula_sum '[La1 Tl3]'
_cell_volume [118.2078]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.0000 0.5000 0.5000 1
Tl Tl2 1 0.5000 0.5000 0.0000 1
Tl Tl3 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-16613 | AlAuO2 | data_[Al2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.9339]
_cell_length_b [2.9339]
_cell_length_c [12.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlAuO2]
_chemical_formula_sum '[Al2 Au2 O4]'
_cell_volume [92.2628]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Au Au2 1 0.6667 0.3333 0.7500 1
Au Au3 1 0.3333 0.6667 0.2500 1
O O4 1 0.3333 0.6667 0.4234 1
O O5 1 0.6667 0.3333 0.9234 1
O O6 1 0.3333 0.6667 0.0766 1
O O7 1 0.6667 0.3333 0.5766 1
] |
mp_20 | mp-1185233 | Li2YIn | data_[Li2Y1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8508]
_cell_length_b [4.8508]
_cell_length_c [4.8508]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2YIn]
_chemical_formula_sum '[Li2 Y1 In1]'
_cell_volume [80.7119]
_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 0.7500 0.7500 0.7500 1
Li Li1 1 0.2500 0.2500 0.2500 1
Y Y2 1 0.5000 0.5000 0.5000 1
In In3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1179094 | SrH2 | data_[Sr2H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1281]
_cell_length_b [4.1281]
_cell_length_c [5.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.5990]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrH2]
_chemical_formula_sum '[Sr2 H4]'
_cell_volume [84.0592]
_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 0.3380 0.6620 0.7500 1
Sr Sr1 1 0.6620 0.3380 0.2500 1
H H2 1 0.6683 0.3317 0.7500 1
H H3 1 0.3317 0.6683 0.2500 1
H H4 1 0.0000 0.0000 0.5000 1
H H5 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1206416 | Ho(AlSi)2 | data_[Ho1Al2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2154]
_cell_length_b [4.2154]
_cell_length_c [6.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho(AlSi)2]
_chemical_formula_sum '[Ho1 Al2 Si2]'
_cell_volume [100.1416]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.6667 0.3333 0.3550 1
Al Al2 1 0.3333 0.6667 0.6450 1
Si Si3 1 0.6667 0.3333 0.7415 1
Si Si4 1 0.3333 0.6667 0.2585 1
] |
mp_20 | mp-1106177 | Ga3Ni5Sn2 | data_[Ga6Ni10Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1055]
_cell_length_b [6.5304]
_cell_length_c [11.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [108.3210]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga3Ni5Sn2]
_chemical_formula_sum '[Ga6 Ni10 Sn4]'
_cell_volume [293.8720]
_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
[
Ga Ga0 1 0.8315 0.6631 0.4736 1
Ga Ga1 1 0.1685 0.3369 0.5264 1
Ga Ga2 1 0.8315 0.6631 0.0264 1
Ga Ga3 1 0.1685 0.3369 0.9736 1
Ga Ga4 1 0.5000 0.0000 0.5000 1
Ga Ga5 1 0.5000 0.0000 0.0000 1
Ni Ni6 1 0.6592 0.3183 0.3775 1
Ni Ni7 1 0.3408 0.6817 0.6225 1
Ni Ni8 1 0.6592 0.3183 0.1225 1
Ni Ni9 1 0.3408 0.6817 0.8775 1
Ni Ni10 1 0.0199 0.0398 0.3804 1
Ni Ni11 1 0.9801 0.9602 0.6196 1
Ni Ni12 1 0.0199 0.0398 0.1196 1
Ni Ni13 1 0.9801 0.9602 0.8804 1
Ni Ni14 1 0.8389 0.6778 0.2500 1
Ni Ni15 1 0.1611 0.3222 0.7500 1
Sn Sn16 1 0.2077 0.4154 0.2500 1
Sn Sn17 1 0.7923 0.5846 0.7500 1
Sn Sn18 1 0.4679 0.9357 0.2500 1
Sn Sn19 1 0.5321 0.0643 0.7500 1
] |
mp_20 | mp-1067933 | PbS | data_[Pb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2453]
_cell_length_b [4.2453]
_cell_length_c [11.3121]
_cell_angle_alpha [85.9774]
_cell_angle_beta [85.9774]
_cell_angle_gamma [90.0001]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb2 S2]'
_cell_volume [202.8715]
_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
[
Pb Pb0 1 0.7738 0.7738 0.3749 1
Pb Pb1 1 0.2262 0.2262 0.6251 1
S S2 1 0.2711 0.2711 0.3859 1
S S3 1 0.7289 0.7289 0.6141 1
] |
mp_20 | mp-761066 | NaNiPO4 | data_[Na2Ni2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9909]
_cell_length_b [4.9909]
_cell_length_c [6.7621]
_cell_angle_alpha [90.0139]
_cell_angle_beta [90.0139]
_cell_angle_gamma [64.9055]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaNiPO4]
_chemical_formula_sum '[Na2 Ni2 P2 O8]'
_cell_volume [152.5392]
_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 0.3134 0.3134 0.7500 1
Na Na1 1 0.6866 0.6866 0.2500 1
Ni Ni2 1 0.9999 0.0000 0.5000 1
Ni Ni3 1 0.0001 0.9999 1.0000 1
P P4 1 0.3369 0.3369 0.2500 1
P P5 1 0.6631 0.6631 0.7500 1
O O6 1 0.2097 0.6862 0.2500 1
O O7 1 0.3138 0.7903 0.7500 1
O O8 1 0.7903 0.3138 0.7500 1
O O9 1 0.6862 0.2097 0.2500 1
O O10 1 0.2320 0.2320 0.4351 1
O O11 1 0.7680 0.7680 0.5649 1
O O12 1 0.2320 0.2320 0.0650 1
O O13 1 0.7680 0.7680 0.9350 1
] |
mp_20 | mp-1025422 | HoGe3 | data_[Ho2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.6544]
_cell_length_b [10.6544]
_cell_length_c [3.9403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [158.2013]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoGe3]
_chemical_formula_sum '[Ho2 Ge6]'
_cell_volume [166.1012]
_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 0.0827 0.9173 0.2500 1
Ho Ho1 1 0.9173 0.0827 0.7500 1
Ge Ge2 1 0.8090 0.1910 0.2500 1
Ge Ge3 1 0.1910 0.8090 0.7500 1
Ge Ge4 1 0.6894 0.3106 0.2500 1
Ge Ge5 1 0.3106 0.6894 0.7500 1
Ge Ge6 1 0.4604 0.5396 0.2500 1
Ge Ge7 1 0.5396 0.4604 0.7500 1
] |
mp_20 | mp-1078716 | SrMoO3 | data_[Sr2Mo2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7740]
_cell_length_b [5.7740]
_cell_length_c [5.7740]
_cell_angle_alpha [121.2737]
_cell_angle_beta [119.9228]
_cell_angle_gamma [88.9709]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrMoO3]
_chemical_formula_sum '[Sr2 Mo2 O6]'
_cell_volume [134.8392]
_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 0.2452 0.7500 0.4952 1
Sr Sr1 1 0.7548 0.2500 0.5048 1
Mo Mo2 1 0.5000 0.5000 0.0000 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
O O4 1 0.6773 0.7500 0.9273 1
O O5 1 0.3227 0.2500 0.0727 1
O O6 1 0.2070 0.2070 0.5000 1
O O7 1 0.7930 0.2930 0.0000 1
O O8 1 0.2070 0.7070 0.0000 1
O O9 1 0.7930 0.7930 0.5000 1
] |
mp_20 | mp-1095130 | DySiAg | data_[Dy3Si3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0549]
_cell_length_b [7.0549]
_cell_length_c [4.1969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DySiAg]
_chemical_formula_sum '[Dy3 Si3 Ag3]'
_cell_volume [180.8968]
_cell_formula_units_Z [3]
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 0.4192 0.4192 0.5000 1
Dy Dy1 1 0.5808 0.0000 0.5000 1
Dy Dy2 1 0.0000 0.5808 0.5000 1
Si Si3 1 0.6667 0.3333 0.0000 1
Si Si4 1 0.3333 0.6667 0.0000 1
Si Si5 1 0.0000 0.0000 0.5000 1
Ag Ag6 1 0.7502 0.7502 0.0000 1
Ag Ag7 1 0.2498 0.0000 0.0000 1
Ag Ag8 1 0.0000 0.2498 0.0000 1
] |
mp_20 | mp-542587 | Ge3Pt2 | data_[Ge12Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.4514]
_cell_length_b [6.3127]
_cell_length_c [16.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ge3Pt2]
_chemical_formula_sum '[Ge12 Pt8]'
_cell_volume [362.0333]
_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
[
Ge Ge0 1 0.2500 0.9415 0.4289 1
Ge Ge1 1 0.2500 0.8413 0.7314 1
Ge Ge2 1 0.7500 0.0585 0.5711 1
Ge Ge3 1 0.2500 0.5585 0.9289 1
Ge Ge4 1 0.7500 0.4149 0.3874 1
Ge Ge5 1 0.2500 0.5851 0.6126 1
Ge Ge6 1 0.7500 0.4415 0.0711 1
Ge Ge7 1 0.7500 0.3413 0.7686 1
Ge Ge8 1 0.7500 0.1587 0.2686 1
Ge Ge9 1 0.2500 0.6587 0.2314 1
Ge Ge10 1 0.7500 0.0851 0.8874 1
Ge Ge11 1 0.2500 0.9149 0.1126 1
Pt Pt12 1 0.2500 0.2063 0.6704 1
Pt Pt13 1 0.2500 0.1957 0.9932 1
Pt Pt14 1 0.2500 0.2937 0.1704 1
Pt Pt15 1 0.7500 0.6957 0.5068 1
Pt Pt16 1 0.2500 0.3043 0.4932 1
Pt Pt17 1 0.7500 0.7063 0.8296 1
Pt Pt18 1 0.7500 0.7937 0.3296 1
Pt Pt19 1 0.7500 0.8043 0.0068 1
] |
mp_20 | mp-1206857 | SmSnIr | data_[Sm3Sn3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4582]
_cell_length_b [7.4582]
_cell_length_c [4.1458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmSnIr]
_chemical_formula_sum '[Sm3 Sn3 Ir3]'
_cell_volume [199.7134]
_cell_formula_units_Z [3]
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 0.5914 0.0000 0.0000 1
Sm Sm1 1 0.0000 0.5914 0.0000 1
Sm Sm2 1 0.4086 0.4086 0.0000 1
Sn Sn3 1 0.2518 0.0000 0.5000 1
Sn Sn4 1 0.0000 0.2518 0.5000 1
Sn Sn5 1 0.7482 0.7482 0.5000 1
Ir Ir6 1 0.3333 0.6667 0.5000 1
Ir Ir7 1 0.6667 0.3333 0.5000 1
Ir Ir8 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1216628 | Tm4MnS7 | data_[Tm4Mn1S7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4800]
_cell_length_b [6.4800]
_cell_length_c [11.3632]
_cell_angle_alpha [75.9532]
_cell_angle_beta [75.9532]
_cell_angle_gamma [33.7046]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tm4MnS7]
_chemical_formula_sum '[Tm4 Mn1 S7]'
_cell_volume [256.1184]
_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
[
Tm Tm0 1 0.6933 0.6933 0.2030 1
Tm Tm1 1 0.3060 0.3060 0.8028 1
Tm Tm2 1 0.9999 0.9999 0.0053 1
Tm Tm3 1 0.1143 0.1143 0.5675 1
Mn Mn4 1 0.8856 0.8856 0.4211 1
S S5 1 0.7437 0.7437 0.6414 1
S S6 1 0.2669 0.2669 0.3524 1
S S7 1 0.3391 0.3391 0.0508 1
S S8 1 0.6595 0.6595 0.9488 1
S S9 1 0.0347 0.0347 0.2246 1
S S10 1 0.9630 0.9630 0.7845 1
S S11 1 0.4941 0.4941 0.4978 1
] |
mp_20 | mp-865736 | YbBiPd2 | data_[Yb1Bi1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8788]
_cell_length_b [4.8788]
_cell_length_c [4.8788]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbBiPd2]
_chemical_formula_sum '[Yb1 Bi1 Pd2]'
_cell_volume [82.1165]
_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
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
Pd Pd2 1 0.2500 0.2500 0.2500 1
Pd Pd3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1066254 | YAu | data_[Y2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8413]
_cell_length_b [5.8413]
_cell_length_c [4.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [142.7192]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YAu]
_chemical_formula_sum '[Y2 Au2]'
_cell_volume [97.1562]
_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
[
Y Y0 1 0.8610 0.1390 0.7500 1
Y Y1 1 0.1390 0.8610 0.2500 1
Au Au2 1 0.5870 0.4130 0.7500 1
Au Au3 1 0.4130 0.5870 0.2500 1
] |
mp_20 | mp-1216923 | TmMn6InSn5 | data_[Tm1Mn6In1Sn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4124]
_cell_length_b [5.4124]
_cell_length_c [9.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmMn6InSn5]
_chemical_formula_sum '[Tm1 Mn6 In1 Sn5]'
_cell_volume [229.0397]
_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
[
Tm Tm0 1 0.3333 0.6667 0.0000 1
Mn Mn1 1 0.3340 0.1670 0.7541 1
Mn Mn2 1 0.8330 0.1670 0.7541 1
Mn Mn3 1 0.8330 0.6660 0.7541 1
Mn Mn4 1 0.3340 0.1670 0.2459 1
Mn Mn5 1 0.8330 0.1670 0.2459 1
Mn Mn6 1 0.8330 0.6660 0.2459 1
In In7 1 0.0000 0.0000 0.5000 1
Sn Sn8 1 0.6667 0.3333 0.0000 1
Sn Sn9 1 0.0000 0.0000 0.0000 1
Sn Sn10 1 0.3333 0.6667 0.6669 1
Sn Sn11 1 0.3333 0.6667 0.3331 1
Sn Sn12 1 0.6667 0.3333 0.5000 1
] |
mp_20 | mp-1072024 | TmAlGe | data_[Tm2Al2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5584]
_cell_length_b [5.5584]
_cell_length_c [5.7211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [137.1632]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmAlGe]
_chemical_formula_sum '[Tm2 Al2 Ge2]'
_cell_volume [120.1790]
_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
[
Tm Tm0 1 0.6901 0.3099 0.2500 1
Tm Tm1 1 0.3099 0.6901 0.7500 1
Al Al2 1 0.0000 0.0000 0.5000 1
Al Al3 1 0.0000 0.0000 0.0000 1
Ge Ge4 1 0.3932 0.6068 0.2500 1
Ge Ge5 1 0.6068 0.3932 0.7500 1
] |
mp_20 | mp-1215269 | ZrCrMo | data_[Zr2Cr2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2311]
_cell_length_b [5.2311]
_cell_length_c [5.2311]
_cell_angle_alpha [120.5618]
_cell_angle_beta [118.9506]
_cell_angle_gamma [90.4285]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrCrMo]
_chemical_formula_sum '[Zr2 Cr2 Mo2]'
_cell_volume [101.5668]
_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
[
Zr Zr0 1 0.3730 0.1230 0.2500 1
Zr Zr1 1 0.6270 0.8770 0.7500 1
Cr Cr2 1 0.0000 0.5000 0.0000 1
Cr Cr3 1 0.0000 0.0000 0.5000 1
Mo Mo4 1 0.5000 0.5000 0.0000 1
Mo Mo5 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-1518284 | SrEuInBiO6 | data_[Sr2Eu2In2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8741]
_cell_length_b [6.0327]
_cell_length_c [8.3894]
_cell_angle_alpha [90.1318]
_cell_angle_beta [90.0856]
_cell_angle_gamma [90.0614]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrEuInBiO6]
_chemical_formula_sum '[Sr2 Eu2 In2 Bi2 O12]'
_cell_volume [297.2898]
_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 0.5117 0.5484 0.2494 1
Sr Sr1 1 0.4883 0.4516 0.7506 1
Eu Eu2 1 0.9857 0.0542 0.2500 1
Eu Eu3 1 0.0143 0.9458 0.7500 1
In In4 1 0.5000 0.0000 0.0000 1
In In5 1 0.0000 0.5000 0.5000 1
Bi Bi6 1 0.0000 0.5000 0.0000 1
Bi Bi7 1 0.5000 0.0000 0.5000 1
O O8 1 0.1930 0.1948 0.9444 1
O O9 1 0.2968 0.7080 0.5566 1
O O10 1 0.8070 0.8052 0.0556 1
O O11 1 0.7032 0.2920 0.4434 1
O O12 1 0.2963 0.7080 0.9443 1
O O13 1 0.1962 0.1948 0.5558 1
O O14 1 0.7037 0.2920 0.0557 1
O O15 1 0.8038 0.8052 0.4442 1
O O16 1 0.3875 0.9686 0.2522 1
O O17 1 0.0972 0.4536 0.2517 1
O O18 1 0.6125 0.0314 0.7478 1
O O19 1 0.9028 0.5464 0.7483 1
] |
mp_20 | mp-14625 | NdCoGe3 | data_[Nd1Co1Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8260]
_cell_length_b [5.8260]
_cell_length_c [5.8260]
_cell_angle_alpha [136.4170]
_cell_angle_beta [136.4170]
_cell_angle_gamma [63.3363]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdCoGe3]
_chemical_formula_sum '[Nd1 Co1 Ge3]'
_cell_volume [92.7752]
_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 0.6650 0.6650 0.0000 1
Co Co1 1 0.9983 0.9983 0.0000 1
Ge Ge2 1 0.4060 0.9060 0.5000 1
Ge Ge3 1 0.2291 0.2291 0.0000 1
Ge Ge4 1 0.9060 0.4060 0.5000 1
] |
mp_20 | mp-1028764 | WSeS | data_[W4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2537]
_cell_length_b [3.2537]
_cell_length_c [36.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [WSeS]
_chemical_formula_sum '[W4 Se4 S4]'
_cell_volume [337.8700]
_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
[
W W0 1 0.0000 0.0000 0.0939 1
W W1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6575 1
Se Se4 1 0.0000 0.0000 0.3281 1
Se Se5 1 0.0000 0.0000 0.7039 1
Se Se6 1 0.0000 0.0000 0.2354 1
Se Se7 1 0.0000 0.0000 0.6112 1
S S8 1 0.3333 0.6667 0.0518 1
S S9 1 0.3333 0.6667 0.4276 1
S S10 1 0.3333 0.6667 0.1360 1
S S11 1 0.3333 0.6667 0.5117 1
] |
mp_20 | mp-1222960 | LaCuNi4 | data_[La1Cu1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0199]
_cell_length_b [5.0199]
_cell_length_c [3.9969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaCuNi4]
_chemical_formula_sum '[La1 Cu1 Ni4]'
_cell_volume [87.2253]
_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 0.3333 0.6667 0.0000 1
Cu Cu1 1 0.6667 0.3333 0.0000 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.3312 0.1656 0.5000 1
Ni Ni4 1 0.8344 0.1656 0.5000 1
Ni Ni5 1 0.8344 0.6688 0.5000 1
] |
mp_20 | mp-1184930 | HoLu3 | data_[Ho2Lu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Lu 1.2700 1.7500 1.0010
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0693]
_cell_length_b [7.0693]
_cell_length_c [5.5231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoLu3]
_chemical_formula_sum '[Ho2 Lu6]'
_cell_volume [239.0429]
_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 0.3333 0.6667 0.7500 1
Ho Ho1 1 0.6667 0.3333 0.2500 1
Lu Lu2 1 0.1663 0.3325 0.2500 1
Lu Lu3 1 0.6675 0.8337 0.2500 1
Lu Lu4 1 0.1663 0.8337 0.2500 1
Lu Lu5 1 0.8337 0.6675 0.7500 1
Lu Lu6 1 0.3325 0.1663 0.7500 1
Lu Lu7 1 0.8337 0.1663 0.7500 1
] |
mp_20 | mp-1217132 | Ti2VTe4 | data_[Ti2V1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3965]
_cell_length_b [7.3965]
_cell_length_c [6.9898]
_cell_angle_alpha [62.5026]
_cell_angle_beta [62.5026]
_cell_angle_gamma [30.4212]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2VTe4]
_chemical_formula_sum '[Ti2 V1 Te4]'
_cell_volume [170.0269]
_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 0.0020 0.0020 0.9969 1
Ti Ti1 1 0.2494 0.2494 0.7064 1
V V2 1 0.7491 0.7491 0.2948 1
Te Te3 1 0.1098 0.1098 0.5455 1
Te Te4 1 0.8913 0.8913 0.4485 1
Te Te5 1 0.3625 0.3625 0.9707 1
Te Te6 1 0.6359 0.6359 0.0372 1
] |
mp_20 | mp-1227017 | Ca4ZnAg3 | data_[Ca4Zn1Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0716]
_cell_length_b [4.6681]
_cell_length_c [11.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4ZnAg3]
_chemical_formula_sum '[Ca4 Zn1 Ag3]'
_cell_volume [217.1397]
_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 0.5000 0.5000 0.1438 1
Ca Ca1 1 0.0000 0.5000 0.6421 1
Ca Ca2 1 0.0000 0.0000 0.3580 1
Ca Ca3 1 0.5000 0.0000 0.8568 1
Zn Zn4 1 0.5000 0.5000 0.4295 1
Ag Ag5 1 0.0000 0.5000 0.9255 1
Ag Ag6 1 0.0000 0.0000 0.0745 1
Ag Ag7 1 0.5000 0.0000 0.5698 1
] |
mp_20 | mp-555013 | Tl3CO3F | data_[Tl6C2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2497]
_cell_length_b [7.6287]
_cell_length_c [7.6453]
_cell_angle_alpha [60.1081]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3CO3F]
_chemical_formula_sum '[Tl6 C2 O6 F2]'
_cell_volume [316.0135]
_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
[
Tl Tl0 1 0.2500 0.3343 0.4169 1
Tl Tl1 1 0.7500 0.0845 0.7507 1
Tl Tl2 1 0.7500 0.6657 0.5831 1
Tl Tl3 1 0.2500 0.9155 0.2493 1
Tl Tl4 1 0.2500 0.7466 0.8336 1
Tl Tl5 1 0.7500 0.2534 0.1664 1
C C6 1 0.2500 0.3288 0.8331 1
C C7 1 0.7500 0.6712 0.1669 1
O O8 1 0.2500 0.3063 0.0138 1
O O9 1 0.2500 0.1703 0.8101 1
O O10 1 0.2500 0.5097 0.6752 1
O O11 1 0.7500 0.6937 0.9862 1
O O12 1 0.7500 0.8297 0.1899 1
O O13 1 0.7500 0.4903 0.3248 1
F F14 1 0.0000 0.0000 0.5000 1
F F15 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1190030 | La3Sb4Au3 | data_[La6Sb8Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.8765]
_cell_length_b [8.8765]
_cell_length_c [8.8765]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La3Sb4Au3]
_chemical_formula_sum '[La6 Sb8 Au6]'
_cell_volume [538.4015]
_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 0.8750 0.2500 0.1250 1
La La1 1 0.6250 0.7500 0.3750 1
La La2 1 0.2500 0.1250 0.8750 1
La La3 1 0.7500 0.3750 0.6250 1
La La4 1 0.1250 0.8750 0.2500 1
La La5 1 0.3750 0.6250 0.7500 1
Sb Sb6 1 0.6720 0.5000 0.0000 1
Sb Sb7 1 0.5000 0.0000 0.6720 1
Sb Sb8 1 0.0000 0.6720 0.5000 1
Sb Sb9 1 0.8280 0.8280 0.8280 1
Sb Sb10 1 0.5000 0.0000 0.1720 1
Sb Sb11 1 0.1720 0.5000 0.0000 1
Sb Sb12 1 0.0000 0.1720 0.5000 1
Sb Sb13 1 0.3280 0.3280 0.3280 1
Au Au14 1 0.3750 0.2500 0.6250 1
Au Au15 1 0.1250 0.7500 0.8750 1
Au Au16 1 0.2500 0.6250 0.3750 1
Au Au17 1 0.7500 0.8750 0.1250 1
Au Au18 1 0.6250 0.3750 0.2500 1
Au Au19 1 0.8750 0.1250 0.7500 1
] |
mp_20 | mp-3603 | Ce3(BN2)2 | data_[Ce3B2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3760]
_cell_length_b [6.3760]
_cell_length_c [6.3760]
_cell_angle_alpha [148.0132]
_cell_angle_beta [121.6239]
_cell_angle_gamma [68.1295]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce3(BN2)2]
_chemical_formula_sum '[Ce3 B2 N4]'
_cell_volume [115.4096]
_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
[
Ce Ce0 1 0.6970 0.1970 0.5000 1
Ce Ce1 1 0.3030 0.8030 0.5000 1
Ce Ce2 1 0.0000 0.0000 0.0000 1
B B3 1 0.3573 0.5000 0.8573 1
B B4 1 0.6427 0.5000 0.1427 1
N N5 1 0.3604 0.6221 0.7383 1
N N6 1 0.8837 0.6221 0.2616 1
N N7 1 0.1163 0.3779 0.7383 1
N N8 1 0.6396 0.3779 0.2616 1
] |
mp_20 | mp-1222396 | Lu4CrS7 | data_[Lu4Cr1S7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7192]
_cell_length_b [6.4035]
_cell_length_c [11.2054]
_cell_angle_alpha [104.4627]
_cell_angle_beta [90.0000]
_cell_angle_gamma [73.1178]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu4CrS7]
_chemical_formula_sum '[Lu4 Cr1 S7]'
_cell_volume [246.5154]
_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
[
Lu Lu0 1 0.6943 0.6114 0.2029 1
Lu Lu1 1 0.3061 0.3879 0.8040 1
Lu Lu2 1 0.9993 0.0014 0.0053 1
Lu Lu3 1 0.1136 0.7728 0.5665 1
Cr Cr4 1 0.8854 0.2292 0.4234 1
S S5 1 0.7468 0.5064 0.6369 1
S S6 1 0.2675 0.4650 0.3535 1
S S7 1 0.3381 0.3238 0.0514 1
S S8 1 0.6595 0.6809 0.9479 1
S S9 1 0.0320 0.9360 0.2270 1
S S10 1 0.9635 0.0731 0.7847 1
S S11 1 0.4939 0.0121 0.4964 1
] |
mp_20 | mp-757163 | LiVF6 | data_[Li1V1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9600]
_cell_length_b [4.9600]
_cell_length_c [4.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li1 V1 F6]'
_cell_volume [98.7451]
_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 0.0000 0.0000 0.5000 1
V V1 1 0.3333 0.6667 0.0000 1
F F2 1 0.0445 0.6838 0.2297 1
F F3 1 0.0445 0.3607 0.7703 1
F F4 1 0.3162 0.9555 0.7703 1
F F5 1 0.3162 0.3607 0.2297 1
F F6 1 0.6393 0.9555 0.2297 1
F F7 1 0.6393 0.6838 0.7703 1
] |
mp_20 | mp-1205511 | Rb2NiP2 | data_[Rb4Ni2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7872]
_cell_length_b [7.7872]
_cell_length_c [5.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [128.3839]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2NiP2]
_chemical_formula_sum '[Rb4 Ni2 P4]'
_cell_volume [277.6058]
_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
[
Rb Rb0 1 0.7884 0.2116 0.2500 1
Rb Rb1 1 0.2116 0.7884 0.7500 1
Rb Rb2 1 0.4136 0.5864 0.2500 1
Rb Rb3 1 0.5864 0.4136 0.7500 1
Ni Ni4 1 0.0000 0.0000 0.0000 1
Ni Ni5 1 0.0000 0.0000 0.5000 1
P P6 1 0.9335 0.7447 0.2500 1
P P7 1 0.0665 0.2553 0.7500 1
P P8 1 0.2553 0.0665 0.2500 1
P P9 1 0.7447 0.9335 0.7500 1
] |
mp_20 | mvc-13940 | MgMoF6 | data_[Mg1Mo1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6185]
_cell_length_b [5.6185]
_cell_length_c [5.6185]
_cell_angle_alpha [57.4205]
_cell_angle_beta [57.4205]
_cell_angle_gamma [57.4205]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgMoF6]
_chemical_formula_sum '[Mg1 Mo1 F6]'
_cell_volume [117.9678]
_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 0.5000 0.5000 0.5000 1
Mo Mo1 1 0.0000 0.0000 0.0000 1
F F2 1 0.6625 0.8381 0.2458 1
F F3 1 0.8381 0.2458 0.6625 1
F F4 1 0.7542 0.3375 0.1619 1
F F5 1 0.1619 0.7542 0.3375 1
F F6 1 0.3375 0.1619 0.7542 1
F F7 1 0.2458 0.6625 0.8381 1
] |
mp_20 | mp-1226545 | CeSiGePd2 | data_[Ce1Si1Ge1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9021]
_cell_length_b [5.9021]
_cell_length_c [5.9021]
_cell_angle_alpha [137.7547]
_cell_angle_beta [137.7547]
_cell_angle_gamma [61.2789]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeSiGePd2]
_chemical_formula_sum '[Ce1 Si1 Ge1 Pd2]'
_cell_volume [91.8881]
_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
[
Ce Ce0 1 0.9990 0.9990 0.0000 1
Si Si1 1 0.3760 0.3760 0.0000 1
Ge Ge2 1 0.6133 0.6133 0.0000 1
Pd Pd3 1 0.7558 0.2558 0.5000 1
Pd Pd4 1 0.2558 0.7558 0.5000 1
] |
mp_20 | mp-761524 | MgCoO3 | data_[Mg2Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3563]
_cell_length_b [5.3563]
_cell_length_c [5.3563]
_cell_angle_alpha [54.7509]
_cell_angle_beta [54.7509]
_cell_angle_gamma [54.7509]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCoO3]
_chemical_formula_sum '[Mg2 Co2 O6]'
_cell_volume [95.3804]
_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
[
Mg Mg0 1 0.6396 0.6396 0.6396 1
Mg Mg1 1 0.3604 0.3604 0.3604 1
Co Co2 1 0.8396 0.8396 0.8396 1
Co Co3 1 0.1604 0.1604 0.1604 1
O O4 1 0.5603 0.9575 0.2128 1
O O5 1 0.2128 0.5603 0.9575 1
O O6 1 0.9575 0.2128 0.5603 1
O O7 1 0.0425 0.7872 0.4397 1
O O8 1 0.7872 0.4397 0.0425 1
O O9 1 0.4397 0.0425 0.7872 1
] |
mp_20 | mp-1244572 | MgV4O10 | data_[Mg1V4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6651]
_cell_length_b [5.4809]
_cell_length_c [11.3343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [109.5331]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgV4O10]
_chemical_formula_sum '[Mg1 V4 O10]'
_cell_volume [214.5820]
_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 0.8954 0.7909 0.7500 1
V V1 1 0.2002 0.4005 0.6008 1
V V2 1 0.7904 0.5808 0.3991 1
V V3 1 0.7904 0.5808 0.1009 1
V V4 1 0.2002 0.4005 0.8992 1
O O5 1 0.7255 0.4509 0.2500 1
O O6 1 0.3034 0.6069 0.7500 1
O O7 1 0.2430 0.4861 0.0692 1
O O8 1 0.7633 0.5267 0.9229 1
O O9 1 0.7633 0.5267 0.5771 1
O O10 1 0.2430 0.4861 0.4308 1
O O11 1 0.0422 0.0844 0.6300 1
O O12 1 0.9443 0.8885 0.3822 1
O O13 1 0.0422 0.0844 0.8700 1
O O14 1 0.9443 0.8885 0.1178 1
] |
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