Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-23185 | XeF4 | data_[Xe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9896]
_cell_length_b [5.2734]
_cell_length_c [7.2711]
_cell_angle_alpha [54.2350]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [XeF4]
_chemical_formula_sum '[Xe2 F8]'
_cell_volume [186.3533]
_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
[
Xe Xe0 1 0.5000 0.0000 0.5000 1
Xe Xe1 1 0.0000 0.0000 0.0000 1
F F2 1 0.3492 0.4261 0.3405 1
F F3 1 0.8492 0.5739 0.1595 1
F F4 1 0.9912 0.0482 0.7000 1
F F5 1 0.4912 0.9518 0.8000 1
F F6 1 0.0088 0.9518 0.3000 1
F F7 1 0.5088 0.0482 0.2000 1
F F8 1 0.1508 0.4261 0.8405 1
F F9 1 0.6508 0.5739 0.6595 1
] |
mp_20 | mp-757499 | Li2Fe3CoO8 | data_[Li2Fe3Co1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [6.0317]
_cell_length_b [5.9092]
_cell_length_c [5.8989]
_cell_angle_alpha [59.9422]
_cell_angle_beta [60.0964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe3CoO8]
_chemical_formula_sum '[Li2 Fe3 Co1 O8]'
_cell_volume [148.7596]
_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 0.5000 0.5000 0.5000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Fe Fe2 1 0.0000 0.5000 0.0000 1
Fe Fe3 1 0.0000 0.5000 0.5000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
Co Co5 1 0.0000 0.0000 0.0000 1
O O6 1 0.2060 0.7553 0.0122 1
O O7 1 0.2060 0.2325 0.0122 1
O O8 1 0.2132 0.7307 0.5387 1
O O9 1 0.2122 0.2285 0.5429 1
O O10 1 0.7878 0.7715 0.4571 1
O O11 1 0.7868 0.2693 0.4613 1
O O12 1 0.7940 0.7675 0.9878 1
O O13 1 0.7940 0.2447 0.9878 1
] |
mp_20 | mp-1102752 | TmCo4B | data_[Tm2Co8B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9587]
_cell_length_b [4.9587]
_cell_length_c [6.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmCo4B]
_chemical_formula_sum '[Tm2 Co8 B2]'
_cell_volume [145.3853]
_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 0.0000 0.0000 0.0000 1
Tm Tm1 1 0.0000 0.0000 0.5000 1
Co Co2 1 0.6667 0.3333 0.0000 1
Co Co3 1 0.3333 0.6667 0.0000 1
Co Co4 1 0.5000 0.5000 0.7117 1
Co Co5 1 0.5000 0.0000 0.7117 1
Co Co6 1 0.0000 0.5000 0.7117 1
Co Co7 1 0.5000 0.5000 0.2883 1
Co Co8 1 0.5000 0.0000 0.2883 1
Co Co9 1 0.0000 0.5000 0.2883 1
B B10 1 0.6667 0.3333 0.5000 1
B B11 1 0.3333 0.6667 0.5000 1
] |
mp_20 | mp-22538 | Li8PbO6 | data_[Li8Pb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2002]
_cell_length_b [6.2002]
_cell_length_c [6.2002]
_cell_angle_alpha [53.7724]
_cell_angle_beta [53.7724]
_cell_angle_gamma [53.7724]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8PbO6]
_chemical_formula_sum '[Li8 Pb1 O6]'
_cell_volume [144.0048]
_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 0.3457 0.3457 0.3457 1
Li Li1 1 0.1029 0.4901 0.7703 1
Li Li2 1 0.4901 0.7703 0.1029 1
Li Li3 1 0.7703 0.1029 0.4901 1
Li Li4 1 0.8971 0.5099 0.2297 1
Li Li5 1 0.5099 0.2297 0.8971 1
Li Li6 1 0.6543 0.6543 0.6543 1
Li Li7 1 0.2297 0.8971 0.5099 1
Pb Pb8 1 0.0000 0.0000 0.0000 1
O O9 1 0.9036 0.2406 0.6043 1
O O10 1 0.3957 0.0964 0.7594 1
O O11 1 0.0964 0.7594 0.3957 1
O O12 1 0.2406 0.6043 0.9036 1
O O13 1 0.6043 0.9036 0.2406 1
O O14 1 0.7594 0.3957 0.0964 1
] |
mp_20 | mp-13396 | LiIn2Rh | data_[Li1In2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [4.6208]
_cell_length_b [4.6208]
_cell_length_c [4.6208]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiIn2Rh]
_chemical_formula_sum '[Li1 In2 Rh1]'
_cell_volume [69.7628]
_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 0.0000 1
In In1 1 0.2500 0.2500 0.2500 1
In In2 1 0.7500 0.7500 0.7500 1
Rh Rh3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-768241 | Dy2Ge2O7 | data_[Dy2Ge2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8022]
_cell_length_b [5.8022]
_cell_length_c [5.0131]
_cell_angle_alpha [82.5738]
_cell_angle_beta [82.5738]
_cell_angle_gamma [105.2914]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy2Ge2O7]
_chemical_formula_sum '[Dy2 Ge2 O7]'
_cell_volume [159.0568]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.3024 0.6976 0.0000 1
Dy Dy1 1 0.6898 0.3102 0.0000 1
Ge Ge2 1 0.7655 0.7760 0.4088 1
Ge Ge3 1 0.2240 0.2345 0.5912 1
O O4 1 0.9150 0.6087 0.2123 1
O O5 1 0.5945 0.9214 0.2124 1
O O6 1 0.5978 0.6045 0.7239 1
O O7 1 0.9847 0.0153 0.5000 1
O O8 1 0.3955 0.4022 0.2761 1
O O9 1 0.0786 0.4055 0.7876 1
O O10 1 0.3913 0.0850 0.7877 1
] |
mp_20 | mp-1040464 | NaOsO3 | data_[Na1Os1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8767]
_cell_length_b [3.8767]
_cell_length_c [3.8767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaOsO3]
_chemical_formula_sum '[Na1 Os1 O3]'
_cell_volume [58.2610]
_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 0.5000 0.5000 0.5000 1
Os Os1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.0000 0.0000 1
O O3 1 0.0000 0.5000 0.0000 1
O O4 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-862909 | PmGeAu2 | data_[Pm1Ge1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9702]
_cell_length_b [4.9702]
_cell_length_c [4.9702]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PmGeAu2]
_chemical_formula_sum '[Pm1 Ge1 Au2]'
_cell_volume [86.8177]
_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 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
Au Au2 1 0.7500 0.7500 0.7500 1
Au Au3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1358 | DyIr2 | data_[Dy2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3617]
_cell_length_b [5.3617]
_cell_length_c [5.3617]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyIr2]
_chemical_formula_sum '[Dy2 Ir4]'
_cell_volume [108.9913]
_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 0.7500 0.7500 0.7500 1
Dy Dy1 1 0.5000 0.5000 0.5000 1
Ir Ir2 1 0.1250 0.6250 0.1250 1
Ir Ir3 1 0.1250 0.1250 0.6250 1
Ir Ir4 1 0.6250 0.1250 0.1250 1
Ir Ir5 1 0.1250 0.1250 0.1250 1
] |
mp_20 | mp-1220450 | Nd(CrFe5)2 | data_[Nd1Cr2Fe10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6893]
_cell_length_b [6.4456]
_cell_length_c [6.4456]
_cell_angle_alpha [97.2520]
_cell_angle_beta [111.3314]
_cell_angle_gamma [68.6686]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd(CrFe5)2]
_chemical_formula_sum '[Nd1 Cr2 Fe10]'
_cell_volume [169.0378]
_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
Cr Cr1 1 0.0000 0.3681 0.3681 1
Cr Cr2 1 0.0000 0.6319 0.6319 1
Fe Fe3 1 0.7298 0.7702 0.2298 1
Fe Fe4 1 0.2702 0.2298 0.7702 1
Fe Fe5 1 0.5000 0.7690 0.7690 1
Fe Fe6 1 0.5000 0.2310 0.2310 1
Fe Fe7 1 0.5000 0.0000 0.5000 1
Fe Fe8 1 0.0000 0.0000 0.5000 1
Fe Fe9 1 0.5000 0.5000 0.0000 1
Fe Fe10 1 0.0000 0.5000 0.0000 1
Fe Fe11 1 0.6394 0.3606 0.6394 1
Fe Fe12 1 0.3606 0.6394 0.3606 1
] |
mp_20 | mp-1207861 | VCd2BiO6 | data_[V2Cd4Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
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 [7.2841]
_cell_length_b [7.2841]
_cell_length_c [5.7393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [104.7062]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VCd2BiO6]
_chemical_formula_sum '[V2 Cd4 Bi2 O12]'
_cell_volume [294.5432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.8356 0.1644 0.4811 1
V V1 1 0.1644 0.8356 0.9811 1
Cd Cd2 1 0.0924 0.3200 0.9827 1
Cd Cd3 1 0.9076 0.6800 0.4827 1
Cd Cd4 1 0.3200 0.0924 0.4827 1
Cd Cd5 1 0.6800 0.9076 0.9827 1
Bi Bi6 1 0.5949 0.4051 0.9769 1
Bi Bi7 1 0.4051 0.5949 0.4769 1
O O8 1 0.9383 0.3790 0.6243 1
O O9 1 0.0617 0.6210 0.1243 1
O O10 1 0.3790 0.9383 0.1243 1
O O11 1 0.6210 0.0617 0.6243 1
O O12 1 0.3435 0.3476 0.7283 1
O O13 1 0.6565 0.6524 0.2283 1
O O14 1 0.3476 0.3435 0.2283 1
O O15 1 0.6524 0.6565 0.7283 1
O O16 1 0.7936 0.2064 0.1842 1
O O17 1 0.2064 0.7936 0.6842 1
O O18 1 0.9848 0.0152 0.4772 1
O O19 1 0.0152 0.9848 0.9772 1
] |
mp_20 | mp-977244 | NaTi5Se8 | data_[Na1Ti5Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.5607]
_cell_length_b [9.5607]
_cell_length_c [9.1500]
_cell_angle_alpha [75.0636]
_cell_angle_beta [75.0636]
_cell_angle_gamma [21.6271]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaTi5Se8]
_chemical_formula_sum '[Na1 Ti5 Se8]'
_cell_volume [297.4548]
_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 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
Ti Ti2 1 0.3499 0.3499 0.9918 1
Ti Ti3 1 0.2904 0.2904 0.3499 1
Ti Ti4 1 0.7096 0.7096 0.6501 1
Ti Ti5 1 0.6501 0.6501 0.0082 1
Se Se6 1 0.4264 0.4264 0.1775 1
Se Se7 1 0.9171 0.9171 0.8095 1
Se Se8 1 0.8408 0.8408 0.4980 1
Se Se9 1 0.7581 0.7581 0.1598 1
Se Se10 1 0.2419 0.2419 0.8402 1
Se Se11 1 0.1592 0.1592 0.5020 1
Se Se12 1 0.0829 0.0829 0.1905 1
Se Se13 1 0.5736 0.5736 0.8225 1
] |
mp_20 | mp-11091 | NdMgPt | data_[Nd3Mg3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5769]
_cell_length_b [7.5769]
_cell_length_c [4.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdMgPt]
_chemical_formula_sum '[Nd3 Mg3 Pt3]'
_cell_volume [206.0649]
_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
[
Nd Nd0 1 0.4113 0.4113 0.0000 1
Nd Nd1 1 0.5887 0.0000 0.0000 1
Nd Nd2 1 0.0000 0.5887 0.0000 1
Mg Mg3 1 0.0000 0.2409 0.5000 1
Mg Mg4 1 0.7591 0.7591 0.5000 1
Mg Mg5 1 0.2409 0.0000 0.5000 1
Pt Pt6 1 0.6667 0.3333 0.5000 1
Pt Pt7 1 0.0000 0.0000 0.0000 1
Pt Pt8 1 0.3333 0.6667 0.5000 1
] |
mp_20 | mp-1206288 | NpSi2Ni | data_[Np2Si4Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
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 [4.0123]
_cell_length_b [4.0035]
_cell_length_c [8.3255]
_cell_angle_alpha [103.9124]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NpSi2Ni]
_chemical_formula_sum '[Np2 Si4 Ni2]'
_cell_volume [129.8138]
_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
[
Np Np0 1 0.2500 0.3964 0.7929 1
Np Np1 1 0.7500 0.6036 0.2071 1
Si Si2 1 0.2500 0.0401 0.0803 1
Si Si3 1 0.7500 0.9599 0.9197 1
Si Si4 1 0.2500 0.7495 0.4989 1
Si Si5 1 0.7500 0.2505 0.5011 1
Ni Ni6 1 0.2500 0.1798 0.3596 1
Ni Ni7 1 0.7500 0.8202 0.6404 1
] |
mp_20 | mp-998786 | TlPdF3 | data_[Tl1Pd1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3513]
_cell_length_b [4.3513]
_cell_length_c [4.3513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlPdF3]
_chemical_formula_sum '[Tl1 Pd1 F3]'
_cell_volume [82.3846]
_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 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
F F2 1 0.0000 0.5000 0.5000 1
F F3 1 0.5000 0.5000 0.0000 1
F F4 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1209159 | RbSc(WO4)2 | data_[Rb1Sc1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9365]
_cell_length_b [5.9365]
_cell_length_c [7.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbSc(WO4)2]
_chemical_formula_sum '[Rb1 Sc1 W2 O8]'
_cell_volume [239.2796]
_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 0.0000 0.0000 0.0000 1
Sc Sc1 1 0.0000 0.0000 0.5000 1
W W2 1 0.3333 0.6667 0.2679 1
W W3 1 0.6667 0.3333 0.7321 1
O O4 1 0.1641 0.8359 0.3392 1
O O5 1 0.8359 0.1641 0.6608 1
O O6 1 0.1641 0.3282 0.3392 1
O O7 1 0.8359 0.6718 0.6608 1
O O8 1 0.6718 0.8359 0.3392 1
O O9 1 0.3282 0.1641 0.6608 1
O O10 1 0.3333 0.6667 0.0415 1
O O11 1 0.6667 0.3333 0.9585 1
] |
mp_20 | mp-636368 | Ga3Fe | data_[Ga12Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2672]
_cell_length_b [6.2672]
_cell_length_c [6.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga3Fe]
_chemical_formula_sum '[Ga12 Fe4]'
_cell_volume [258.4863]
_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
[
Ga Ga0 1 0.8442 0.1558 0.7630 1
Ga Ga1 1 0.6558 0.6558 0.7370 1
Ga Ga2 1 0.1558 0.8442 0.2370 1
Ga Ga3 1 0.1558 0.8442 0.7630 1
Ga Ga4 1 0.0000 0.5000 0.0000 1
Ga Ga5 1 0.3442 0.3442 0.2630 1
Ga Ga6 1 0.5000 0.0000 0.5000 1
Ga Ga7 1 0.6558 0.6558 0.2630 1
Ga Ga8 1 0.8442 0.1558 0.2370 1
Ga Ga9 1 0.3442 0.3442 0.7370 1
Ga Ga10 1 0.0000 0.5000 0.5000 1
Ga Ga11 1 0.5000 0.0000 0.0000 1
Fe Fe12 1 0.3437 0.6563 0.5000 1
Fe Fe13 1 0.6563 0.3437 0.5000 1
Fe Fe14 1 0.8437 0.8437 0.0000 1
Fe Fe15 1 0.1563 0.1563 0.0000 1
] |
mp_20 | mp-1226586 | Co2Ni2Te5 | data_[Co4Ni4Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6310]
_cell_length_b [6.6378]
_cell_length_c [9.4377]
_cell_angle_alpha [77.8518]
_cell_angle_beta [77.8158]
_cell_angle_gamma [61.4131]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2Ni2Te5]
_chemical_formula_sum '[Co4 Ni4 Te10]'
_cell_volume [353.6294]
_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
[
Co Co0 1 0.3969 0.4039 0.1939 1
Co Co1 1 0.8081 0.7999 0.3988 1
Co Co2 1 0.1919 0.2001 0.6012 1
Co Co3 1 0.6031 0.5961 0.8061 1
Ni Ni4 1 0.8046 0.8139 0.8971 1
Ni Ni5 1 0.1954 0.1861 0.1029 1
Ni Ni6 1 0.5939 0.6014 0.3068 1
Ni Ni7 1 0.4061 0.3986 0.6932 1
Te Te8 1 0.5613 0.2261 0.4460 1
Te Te9 1 0.9627 0.6286 0.6468 1
Te Te10 1 0.3659 0.0295 0.8497 1
Te Te11 1 0.7643 0.4374 0.0524 1
Te Te12 1 0.1650 0.8261 0.2518 1
Te Te13 1 0.0373 0.3714 0.3532 1
Te Te14 1 0.4387 0.7739 0.5540 1
Te Te15 1 0.8350 0.1739 0.7482 1
Te Te16 1 0.2357 0.5626 0.9476 1
Te Te17 1 0.6341 0.9705 0.1503 1
] |
mp_20 | mp-15779 | Mg2SiNi3 | data_[Mg2Si1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [4.6698]
_cell_length_b [4.6698]
_cell_length_c [4.6698]
_cell_angle_alpha [64.7667]
_cell_angle_beta [64.7667]
_cell_angle_gamma [64.7667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2SiNi3]
_chemical_formula_sum '[Mg2 Si1 Ni3]'
_cell_volume [79.5169]
_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 0.1253 0.1253 0.1253 1
Mg Mg1 1 0.8747 0.8747 0.8747 1
Si Si2 1 0.5000 0.5000 0.5000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
Ni Ni4 1 0.0000 0.5000 0.5000 1
Ni Ni5 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1215561 | Zr2VNi3 | data_[Zr2V1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9352]
_cell_length_b [4.9352]
_cell_length_c [4.9352]
_cell_angle_alpha [61.2690]
_cell_angle_beta [61.2690]
_cell_angle_gamma [61.2690]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2VNi3]
_chemical_formula_sum '[Zr2 V1 Ni3]'
_cell_volume [87.4235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.6298 0.6298 0.6298 1
Zr Zr1 1 0.3702 0.3702 0.3702 1
V V2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.0000 0.5000 0.0000 1
Ni Ni4 1 0.5000 0.0000 0.0000 1
Ni Ni5 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1185940 | MgPb2 | data_[Mg2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9942]
_cell_length_b [5.9942]
_cell_length_c [5.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [122.0967]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgPb2]
_chemical_formula_sum '[Mg2 Pb4]'
_cell_volume [174.5812]
_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 0.8324 0.8324 0.7500 1
Mg Mg1 1 0.1676 0.1676 0.2500 1
Pb Pb2 1 0.1659 0.4921 0.7500 1
Pb Pb3 1 0.5079 0.8341 0.2500 1
Pb Pb4 1 0.8341 0.5079 0.2500 1
Pb Pb5 1 0.4921 0.1659 0.7500 1
] |
mp_20 | mp-558849 | CdBiS2Cl | data_[Cd4Bi4S8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0097]
_cell_length_b [9.6706]
_cell_length_c [12.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdBiS2Cl]
_chemical_formula_sum '[Cd4 Bi4 S8 Cl4]'
_cell_volume [496.0023]
_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
[
Cd Cd0 1 0.7500 0.9961 0.7637 1
Cd Cd1 1 0.2500 0.0039 0.2363 1
Cd Cd2 1 0.7500 0.4961 0.7363 1
Cd Cd3 1 0.2500 0.5039 0.2637 1
Bi Bi4 1 0.2500 0.8064 0.5273 1
Bi Bi5 1 0.2500 0.3064 0.9727 1
Bi Bi6 1 0.7500 0.6936 0.0273 1
Bi Bi7 1 0.7500 0.1936 0.4727 1
S S8 1 0.7500 0.7528 0.6676 1
S S9 1 0.2500 0.7472 0.1676 1
S S10 1 0.7500 0.4473 0.1119 1
S S11 1 0.2500 0.5527 0.8881 1
S S12 1 0.7500 0.2528 0.8324 1
S S13 1 0.7500 0.9473 0.3881 1
S S14 1 0.2500 0.0527 0.6119 1
S S15 1 0.2500 0.2472 0.3324 1
Cl Cl16 1 0.7500 0.0738 0.1062 1
Cl Cl17 1 0.7500 0.5738 0.3938 1
Cl Cl18 1 0.2500 0.9262 0.8938 1
Cl Cl19 1 0.2500 0.4262 0.6062 1
] |
mp_20 | mp-20058 | GdAlPd | data_[Gd3Al3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1657]
_cell_length_b [7.1657]
_cell_length_c [4.1533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GdAlPd]
_chemical_formula_sum '[Gd3 Al3 Pd3]'
_cell_volume [184.6850]
_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
[
Gd Gd0 1 0.0000 0.5825 0.5000 1
Gd Gd1 1 0.4175 0.4175 0.5000 1
Gd Gd2 1 0.5825 0.0000 0.5000 1
Al Al3 1 0.7652 0.7652 0.0000 1
Al Al4 1 0.2348 0.0000 0.0000 1
Al Al5 1 0.0000 0.2348 0.0000 1
Pd Pd6 1 0.3333 0.6667 0.0000 1
Pd Pd7 1 0.6667 0.3333 0.0000 1
Pd Pd8 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-862555 | LiY2Al | data_[Li1Y2Al1]
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
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1715]
_cell_length_b [5.1715]
_cell_length_c [5.1715]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiY2Al]
_chemical_formula_sum '[Li1 Y2 Al1]'
_cell_volume [97.7991]
_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 0.5000 0.5000 0.5000 1
Y Y1 1 0.7500 0.7500 0.7500 1
Y Y2 1 0.2500 0.2500 0.2500 1
Al Al3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-9211 | Tm2Fe2Si2C | data_[Tm2Fe2Si2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5847]
_cell_length_b [5.5847]
_cell_length_c [6.6422]
_cell_angle_alpha [53.5106]
_cell_angle_beta [53.5106]
_cell_angle_gamma [40.7707]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tm2Fe2Si2C]
_chemical_formula_sum '[Tm2 Fe2 Si2 C1]'
_cell_volume [104.5738]
_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 0.5590 0.5590 0.7076 1
Tm Tm1 1 0.4410 0.4410 0.2924 1
Fe Fe2 1 0.2024 0.2024 0.9022 1
Fe Fe3 1 0.7976 0.7976 0.0978 1
Si Si4 1 0.1589 0.1589 0.2891 1
Si Si5 1 0.8411 0.8411 0.7109 1
C C6 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-14445 | Ca(BIr)2 | data_[Ca2B4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1200]
_cell_length_b [6.1579]
_cell_length_c [5.5256]
_cell_angle_alpha [74.8747]
_cell_angle_beta [56.6061]
_cell_angle_gamma [48.5193]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(BIr)2]
_chemical_formula_sum '[Ca2 B4 Ir4]'
_cell_volume [149.4423]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.2500 0.2500 0.2500 1
B B2 1 0.3226 0.6774 0.3226 1
B B3 1 0.5726 0.9274 0.5726 1
B B4 1 0.6774 0.3226 0.6774 1
B B5 1 0.9274 0.5726 0.9274 1
Ir Ir6 1 0.6298 0.6298 0.3702 1
Ir Ir7 1 0.8798 0.8798 0.6202 1
Ir Ir8 1 0.6202 0.6202 0.8798 1
Ir Ir9 1 0.3702 0.3702 0.6298 1
] |
mp_20 | mp-505683 | U4As6Ru7 | data_[U4As6Ru7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2345]
_cell_length_b [7.2345]
_cell_length_c [7.2345]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [U4As6Ru7]
_chemical_formula_sum '[U4 As6 Ru7]'
_cell_volume [291.4710]
_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
[
U U0 1 0.0000 0.0000 0.5000 1
U U1 1 0.5000 0.0000 0.0000 1
U U2 1 0.0000 0.5000 0.0000 1
U U3 1 0.5000 0.5000 0.5000 1
As As4 1 0.3094 0.0000 0.3094 1
As As5 1 0.0000 0.3094 0.3094 1
As As6 1 0.0000 0.6906 0.6906 1
As As7 1 0.3094 0.3094 0.0000 1
As As8 1 0.6906 0.6906 0.0000 1
As As9 1 0.6906 0.0000 0.6906 1
Ru Ru10 1 0.7500 0.5000 0.2500 1
Ru Ru11 1 0.5000 0.7500 0.2500 1
Ru Ru12 1 0.5000 0.2500 0.7500 1
Ru Ru13 1 0.7500 0.2500 0.5000 1
Ru Ru14 1 0.2500 0.7500 0.5000 1
Ru Ru15 1 0.2500 0.5000 0.7500 1
Ru Ru16 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1025265 | Cs2CuF4 | data_[Cs2Cu1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8080]
_cell_length_b [7.8080]
_cell_length_c [7.8080]
_cell_angle_alpha [147.5207]
_cell_angle_beta [147.5207]
_cell_angle_gamma [46.5935]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2CuF4]
_chemical_formula_sum '[Cs2 Cu1 F4]'
_cell_volume [136.7682]
_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 0.1449 0.1449 0.0000 1
Cs Cs1 1 0.8551 0.8551 0.0000 1
Cu Cu2 1 0.5000 0.5000 0.0000 1
F F3 1 0.3644 0.3644 0.0000 1
F F4 1 0.6356 0.6356 0.0000 1
F F5 1 0.0000 0.5000 0.5000 1
F F6 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-21167 | Ni2P | data_[Ni6P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.8728]
_cell_length_b [5.8728]
_cell_length_c [3.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni2P]
_chemical_formula_sum '[Ni6 P3]'
_cell_volume [100.0397]
_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
[
Ni Ni0 1 0.3991 0.0000 0.5000 1
Ni Ni1 1 0.6009 0.6009 0.5000 1
Ni Ni2 1 0.0000 0.3991 0.5000 1
Ni Ni3 1 0.0000 0.7403 0.0000 1
Ni Ni4 1 0.2597 0.2597 0.0000 1
Ni Ni5 1 0.7403 0.0000 0.0000 1
P P6 1 0.0000 0.0000 0.5000 1
P P7 1 0.6667 0.3333 0.0000 1
P P8 1 0.3333 0.6667 0.0000 1
] |
mp_20 | mp-755705 | SrLaI5 | data_[Sr2La2I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6862]
_cell_length_b [9.3448]
_cell_length_c [15.0789]
_cell_angle_alpha [87.6217]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLaI5]
_chemical_formula_sum '[Sr2 La2 I10]'
_cell_volume [659.7650]
_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 0.7500 0.0817 0.8585 1
Sr Sr1 1 0.2500 0.9183 0.1415 1
La La2 1 0.2500 0.4186 0.6534 1
La La3 1 0.7500 0.5814 0.3466 1
I I4 1 0.2500 0.0749 0.6797 1
I I5 1 0.7500 0.1487 0.0751 1
I I6 1 0.7500 0.3201 0.5145 1
I I7 1 0.2500 0.3517 0.8654 1
I I8 1 0.2500 0.3722 0.2891 1
I I9 1 0.7500 0.6278 0.7109 1
I I10 1 0.7500 0.6483 0.1346 1
I I11 1 0.2500 0.6799 0.4855 1
I I12 1 0.2500 0.8513 0.9249 1
I I13 1 0.7500 0.9251 0.3203 1
] |
mp_20 | mp-30974 | CsWCl6 | data_[Cs2W2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0744]
_cell_length_b [7.0744]
_cell_length_c [12.7603]
_cell_angle_alpha [79.1715]
_cell_angle_beta [79.1715]
_cell_angle_gamma [55.5431]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsWCl6]
_chemical_formula_sum '[Cs2 W2 Cl12]'
_cell_volume [514.5642]
_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
[
Cs Cs0 1 0.1168 0.8832 0.2500 1
Cs Cs1 1 0.8832 0.1168 0.7500 1
W W2 1 0.0000 0.5000 0.0000 1
W W3 1 0.5000 0.0000 0.5000 1
Cl Cl4 1 0.1952 0.3733 0.1541 1
Cl Cl5 1 0.6267 0.8048 0.3459 1
Cl Cl6 1 0.8048 0.6267 0.8459 1
Cl Cl7 1 0.3733 0.1952 0.6541 1
Cl Cl8 1 0.8002 0.8833 0.0392 1
Cl Cl9 1 0.1167 0.1998 0.4608 1
Cl Cl10 1 0.1998 0.1167 0.9608 1
Cl Cl11 1 0.8833 0.8002 0.5392 1
Cl Cl12 1 0.7070 0.4628 0.1008 1
Cl Cl13 1 0.5372 0.2930 0.3992 1
Cl Cl14 1 0.2930 0.5372 0.8992 1
Cl Cl15 1 0.4628 0.7070 0.6008 1
] |
mp_20 | mp-973314 | Ho2PdRh | data_[Ho2Pd1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8804]
_cell_length_b [4.8804]
_cell_length_c [4.8804]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho2PdRh]
_chemical_formula_sum '[Ho2 Pd1 Rh1]'
_cell_volume [82.1970]
_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 0.2500 0.2500 0.2500 1
Ho Ho1 1 0.7500 0.7500 0.7500 1
Pd Pd2 1 0.5000 0.5000 0.5000 1
Rh Rh3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-862970 | PmTl3 | data_[Pm1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8255]
_cell_length_b [4.8255]
_cell_length_c [4.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PmTl3]
_chemical_formula_sum '[Pm1 Tl3]'
_cell_volume [112.3631]
_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 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.0000 1
Tl Tl2 1 0.5000 0.0000 0.5000 1
Tl Tl3 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-1184740 | HoErHg2 | data_[Ho1Er1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2370]
_cell_length_b [5.2370]
_cell_length_c [5.2370]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoErHg2]
_chemical_formula_sum '[Ho1 Er1 Hg2]'
_cell_volume [101.5629]
_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
Er Er1 1 0.5000 0.5000 0.5000 1
Hg Hg2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-31116 | LaScO3 | data_[La4Sc4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7056]
_cell_length_b [5.8369]
_cell_length_c [8.1552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaScO3]
_chemical_formula_sum '[La4 Sc4 O12]'
_cell_volume [271.5925]
_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
[
La La0 1 0.9881 0.0450 0.7500 1
La La1 1 0.4881 0.4550 0.2500 1
La La2 1 0.5119 0.5450 0.7500 1
La La3 1 0.0119 0.9550 0.2500 1
Sc Sc4 1 0.0000 0.5000 0.5000 1
Sc Sc5 1 0.5000 0.0000 0.5000 1
Sc Sc6 1 0.5000 0.0000 0.0000 1
Sc Sc7 1 0.0000 0.5000 0.0000 1
O O8 1 0.7036 0.2966 0.5545 1
O O9 1 0.2036 0.2034 0.4455 1
O O10 1 0.7964 0.7966 0.9455 1
O O11 1 0.2964 0.7034 0.0545 1
O O12 1 0.2964 0.7034 0.4455 1
O O13 1 0.7964 0.7966 0.5545 1
O O14 1 0.2036 0.2034 0.0545 1
O O15 1 0.7036 0.2966 0.9455 1
O O16 1 0.8977 0.5349 0.2500 1
O O17 1 0.3977 0.9651 0.7500 1
O O18 1 0.6023 0.0349 0.2500 1
O O19 1 0.1023 0.4651 0.7500 1
] |
mp_20 | mp-1069604 | CaSi3Pt | data_[Ca1Si3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8236]
_cell_length_b [5.8236]
_cell_length_c [5.8236]
_cell_angle_alpha [137.3160]
_cell_angle_beta [137.3160]
_cell_angle_gamma [61.9522]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaSi3Pt]
_chemical_formula_sum '[Ca1 Si3 Pt1]'
_cell_volume [89.7106]
_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 0.0012 0.0012 0.0000 1
Si Si1 1 0.4033 0.4033 0.0000 1
Si Si2 1 0.2617 0.7617 0.5000 1
Si Si3 1 0.7617 0.2617 0.5000 1
Pt Pt4 1 0.6435 0.6435 0.0000 1
] |
mp_20 | mp-675977 | AgBiS2 | data_[Ag2Bi2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6212]
_cell_length_b [5.6212]
_cell_length_c [7.0120]
_cell_angle_alpha [66.3445]
_cell_angle_beta [66.3445]
_cell_angle_gamma [89.9003]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AgBiS2]
_chemical_formula_sum '[Ag2 Bi2 S4]'
_cell_volume [182.5123]
_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
[
Ag Ag0 1 0.7582 0.4995 0.4973 1
Ag Ag1 1 0.4995 0.7582 0.9973 1
Bi Bi2 1 0.0022 0.2553 0.9974 1
Bi Bi3 1 0.2553 0.0022 0.4974 1
S S4 1 0.9998 0.7462 0.9926 1
S S5 1 0.4824 0.2445 0.0090 1
S S6 1 0.7462 0.9998 0.4926 1
S S7 1 0.2445 0.4824 0.5090 1
] |
mp_20 | mp-22947 | K2ReCl6 | data_[K2Re1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1440]
_cell_length_b [7.1440]
_cell_length_c [7.1440]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2ReCl6]
_chemical_formula_sum '[K2 Re1 Cl6]'
_cell_volume [257.8179]
_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 0.2500 0.2500 0.2500 1
K K1 1 0.7500 0.7500 0.7500 1
Re Re2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.7646 0.7646 0.2354 1
Cl Cl4 1 0.2354 0.7646 0.2354 1
Cl Cl5 1 0.2354 0.7646 0.7646 1
Cl Cl6 1 0.2354 0.2354 0.7646 1
Cl Cl7 1 0.7646 0.2354 0.2354 1
Cl Cl8 1 0.7646 0.2354 0.7646 1
] |
mp_20 | mp-1212934 | ErZnGe | data_[Er4Zn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2326]
_cell_length_b [4.2326]
_cell_length_c [15.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErZnGe]
_chemical_formula_sum '[Er4 Zn4 Ge4]'
_cell_volume [237.4856]
_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
[
Er Er0 1 0.0000 0.0000 0.2500 1
Er Er1 1 0.0000 0.0000 0.7500 1
Er Er2 1 0.0000 0.0000 0.0000 1
Er Er3 1 0.0000 0.0000 0.5000 1
Zn Zn4 1 0.3333 0.6667 0.1476 1
Zn Zn5 1 0.6667 0.3333 0.8524 1
Zn Zn6 1 0.6667 0.3333 0.6476 1
Zn Zn7 1 0.3333 0.6667 0.3524 1
Ge Ge8 1 0.3333 0.6667 0.6120 1
Ge Ge9 1 0.6667 0.3333 0.3880 1
Ge Ge10 1 0.6667 0.3333 0.1120 1
Ge Ge11 1 0.3333 0.6667 0.8880 1
] |
mp_20 | mp-865326 | Lu2PdPt | data_[Lu2Pd1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8503]
_cell_length_b [4.8503]
_cell_length_c [4.8503]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu2PdPt]
_chemical_formula_sum '[Lu2 Pd1 Pt1]'
_cell_volume [80.6856]
_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 0.2500 0.2500 0.2500 1
Lu Lu1 1 0.7500 0.7500 0.7500 1
Pd Pd2 1 0.5000 0.5000 0.5000 1
Pt Pt3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-561639 | CsSbS2 | data_[Cs4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9551]
_cell_length_b [7.1881]
_cell_length_c [7.9983]
_cell_angle_alpha [77.7135]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsSbS2]
_chemical_formula_sum '[Cs4 Sb4 S8]'
_cell_volume [559.2343]
_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
[
Cs Cs0 1 0.5718 0.7876 0.3462 1
Cs Cs1 1 0.9282 0.2876 0.3462 1
Cs Cs2 1 0.4282 0.2124 0.6538 1
Cs Cs3 1 0.0718 0.7124 0.6538 1
Sb Sb4 1 0.8366 0.1453 0.8987 1
Sb Sb5 1 0.1634 0.8547 0.1013 1
Sb Sb6 1 0.6634 0.6453 0.8987 1
Sb Sb7 1 0.3366 0.3547 0.1013 1
S S8 1 0.2546 0.5450 0.3080 1
S S9 1 0.7546 0.9550 0.6920 1
S S10 1 0.4325 0.6951 0.8132 1
S S11 1 0.9325 0.8049 0.1868 1
S S12 1 0.2454 0.0450 0.3080 1
S S13 1 0.7454 0.4550 0.6920 1
S S14 1 0.0675 0.1951 0.8132 1
S S15 1 0.5675 0.3049 0.1868 1
] |
mp_20 | mp-1101917 | SnBi4Te7 | data_[Sn1Bi4Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4605]
_cell_length_b [4.4605]
_cell_length_c [24.5721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SnBi4Te7]
_chemical_formula_sum '[Sn1 Bi4 Te7]'
_cell_volume [423.3994]
_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 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.6667 0.3333 0.1615 1
Bi Bi2 1 0.3333 0.6667 0.8385 1
Bi Bi3 1 0.6667 0.3333 0.4180 1
Bi Bi4 1 0.3333 0.6667 0.5820 1
Te Te5 1 0.0000 0.0000 0.5000 1
Te Te6 1 0.6667 0.3333 0.9233 1
Te Te7 1 0.3333 0.6667 0.0767 1
Te Te8 1 0.0000 0.0000 0.7688 1
Te Te9 1 0.0000 0.0000 0.2312 1
Te Te10 1 0.6667 0.3333 0.6519 1
Te Te11 1 0.3333 0.6667 0.3481 1
] |
mp_20 | mp-1105569 | Y2Fe17 | data_[Y2Fe17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4082]
_cell_length_b [6.4082]
_cell_length_c [6.4082]
_cell_angle_alpha [83.1891]
_cell_angle_beta [83.1891]
_cell_angle_gamma [83.1891]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2Fe17]
_chemical_formula_sum '[Y2 Fe17]'
_cell_volume [257.9949]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.6592 0.6592 0.6592 1
Y Y1 1 0.3408 0.3408 0.3408 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.5000 0.0000 1
Fe Fe5 1 0.7075 0.2925 0.0000 1
Fe Fe6 1 0.0000 0.7075 0.2925 1
Fe Fe7 1 0.2925 0.0000 0.7075 1
Fe Fe8 1 0.0000 0.2925 0.7075 1
Fe Fe9 1 0.7075 0.0000 0.2925 1
Fe Fe10 1 0.2925 0.7075 0.0000 1
Fe Fe11 1 0.3435 0.3435 0.8456 1
Fe Fe12 1 0.8456 0.3435 0.3435 1
Fe Fe13 1 0.3435 0.8456 0.3435 1
Fe Fe14 1 0.6565 0.6565 0.1544 1
Fe Fe15 1 0.1544 0.6565 0.6565 1
Fe Fe16 1 0.6565 0.1544 0.6565 1
Fe Fe17 1 0.9036 0.9036 0.9036 1
Fe Fe18 1 0.0964 0.0964 0.0964 1
] |
mp_20 | mp-1217576 | TbBiTe3 | data_[Tb1Bi1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.8473]
_cell_length_b [10.8473]
_cell_length_c [10.8473]
_cell_angle_alpha [23.4860]
_cell_angle_beta [23.4860]
_cell_angle_gamma [23.4860]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbBiTe3]
_chemical_formula_sum '[Tb1 Bi1 Te3]'
_cell_volume [178.0067]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.6014 0.6014 0.6014 1
Bi Bi1 1 0.3993 0.3993 0.3993 1
Te Te2 1 0.9963 0.9963 0.9963 1
Te Te3 1 0.7863 0.7863 0.7863 1
Te Te4 1 0.2165 0.2165 0.2165 1
] |
mp_20 | mp-4584 | Tl3BO3 | data_[Tl6B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.4254]
_cell_length_b [9.4254]
_cell_length_c [3.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3BO3]
_chemical_formula_sum '[Tl6 B2 O6]'
_cell_volume [299.0775]
_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 0.6968 0.6457 0.7500 1
Tl Tl1 1 0.0512 0.6968 0.2500 1
Tl Tl2 1 0.6457 0.9488 0.2500 1
Tl Tl3 1 0.3543 0.0512 0.7500 1
Tl Tl4 1 0.9488 0.3032 0.7500 1
Tl Tl5 1 0.3032 0.3543 0.2500 1
B B6 1 0.3333 0.6667 0.7500 1
B B7 1 0.6667 0.3333 0.2500 1
O O8 1 0.4348 0.8367 0.7500 1
O O9 1 0.5980 0.4348 0.2500 1
O O10 1 0.8367 0.4020 0.2500 1
O O11 1 0.1633 0.5980 0.7500 1
O O12 1 0.5652 0.1633 0.2500 1
O O13 1 0.4020 0.5652 0.7500 1
] |
mp_20 | mp-21409 | Zn(InS2)2 | data_[Zn2In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9236]
_cell_length_b [3.9236]
_cell_length_c [26.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn2 In4 S8]'
_cell_volume [354.7450]
_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 0.3333 0.6667 0.5784 1
Zn Zn1 1 0.6667 0.3333 0.4216 1
In In2 1 0.3333 0.6667 0.1061 1
In In3 1 0.6667 0.3333 0.8939 1
In In4 1 0.0000 0.0000 0.7424 1
In In5 1 0.0000 0.0000 0.2576 1
S S6 1 0.6667 0.3333 0.5718 1
S S7 1 0.3333 0.6667 0.1967 1
S S8 1 0.6667 0.3333 0.0633 1
S S9 1 0.3333 0.6667 0.9367 1
S S10 1 0.6667 0.3333 0.8033 1
S S11 1 0.6667 0.3333 0.3031 1
S S12 1 0.3333 0.6667 0.4282 1
S S13 1 0.3333 0.6667 0.6969 1
] |
mp_20 | mp-16478 | Tb2Si5Ru3 | data_[Tb4Si10Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2610]
_cell_length_b [8.2610]
_cell_length_c [8.2610]
_cell_angle_alpha [140.1498]
_cell_angle_beta [108.4079]
_cell_angle_gamma [85.2101]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb2Si5Ru3]
_chemical_formula_sum '[Tb4 Si10 Ru6]'
_cell_volume [330.8476]
_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 0.0975 0.8650 0.2325 1
Tb Tb1 1 0.9025 0.1350 0.7675 1
Tb Tb2 1 0.3675 0.6350 0.7325 1
Tb Tb3 1 0.6325 0.3650 0.2675 1
Si Si4 1 0.0000 0.7500 0.7500 1
Si Si5 1 0.0000 0.2500 0.2500 1
Si Si6 1 0.2919 0.0419 0.7500 1
Si Si7 1 0.7081 0.4581 0.7500 1
Si Si8 1 0.7081 0.9581 0.2500 1
Si Si9 1 0.2919 0.5419 0.2500 1
Si Si10 1 0.7644 0.5958 0.1685 1
Si Si11 1 0.4273 0.0958 0.3315 1
Si Si12 1 0.5727 0.9042 0.6685 1
Si Si13 1 0.2356 0.4042 0.8315 1
Ru Ru14 1 0.2389 0.1460 0.0929 1
Ru Ru15 1 0.5000 0.2500 0.7500 1
Ru Ru16 1 0.0531 0.6460 0.4071 1
Ru Ru17 1 0.9469 0.3540 0.5929 1
Ru Ru18 1 0.7611 0.8540 0.9071 1
Ru Ru19 1 0.5000 0.7500 0.2500 1
] |
mp_20 | mp-1206629 | Tb2Ge6Pt | data_[Tb2Ge6Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [4.0965]
_cell_length_b [4.1250]
_cell_length_c [11.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb2Ge6Pt]
_chemical_formula_sum '[Tb2 Ge6 Pt1]'
_cell_volume [186.5437]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.7779 0.5000 0.5559 1
Tb Tb1 1 0.1166 0.5000 0.2332 1
Ge Ge2 1 0.4935 0.5000 0.9871 1
Ge Ge3 1 0.3799 0.5000 0.7598 1
Ge Ge4 1 0.9927 0.0000 0.9855 1
Ge Ge5 1 0.8788 0.0000 0.7576 1
Ge Ge6 1 0.6693 0.0000 0.3386 1
Ge Ge7 1 0.2393 0.0000 0.4787 1
Pt Pt8 1 0.5588 0.0000 0.1177 1
] |
mp_20 | mp-1113577 | Cs2AlAgBr6 | data_[Cs2Al1Ag1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7339]
_cell_length_b [7.7339]
_cell_length_c [7.7339]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2AlAgBr6]
_chemical_formula_sum '[Cs2 Al1 Ag1 Br6]'
_cell_volume [327.0938]
_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 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Al Al2 1 0.0000 0.0000 0.0000 1
Ag Ag3 1 0.5000 0.5000 0.5000 1
Br Br4 1 0.7663 0.2337 0.2337 1
Br Br5 1 0.2337 0.2337 0.7663 1
Br Br6 1 0.2337 0.7663 0.7663 1
Br Br7 1 0.2337 0.7663 0.2337 1
Br Br8 1 0.7663 0.2337 0.7663 1
Br Br9 1 0.7663 0.7663 0.2337 1
] |
mp_20 | mp-1105716 | YGe2Pt | data_[Y4Ge8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [4.3675]
_cell_length_b [8.8004]
_cell_length_c [9.5614]
_cell_angle_alpha [117.4003]
_cell_angle_beta [103.2024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YGe2Pt]
_chemical_formula_sum '[Y4 Ge8 Pt4]'
_cell_volume [315.2936]
_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
[
Y Y0 1 0.0000 0.2622 0.0000 1
Y Y1 1 0.0000 0.7378 0.0000 1
Y Y2 1 0.7973 0.2973 0.5946 1
Y Y3 1 0.2027 0.7027 0.4054 1
Ge Ge4 1 0.4260 0.9260 0.8520 1
Ge Ge5 1 0.5740 0.0740 0.1480 1
Ge Ge6 1 0.4258 0.4258 0.8516 1
Ge Ge7 1 0.5742 0.5742 0.1484 1
Ge Ge8 1 0.1991 0.0487 0.3982 1
Ge Ge9 1 0.8009 0.9513 0.6018 1
Ge Ge10 1 0.1991 0.3495 0.3982 1
Ge Ge11 1 0.8009 0.6505 0.6018 1
Pt Pt12 1 0.3517 0.1016 0.7034 1
Pt Pt13 1 0.6483 0.8984 0.2966 1
Pt Pt14 1 0.3517 0.6018 0.7034 1
Pt Pt15 1 0.6483 0.3982 0.2966 1
] |
mp_20 | mp-1215437 | ZnAg | data_[Zn1Ag1]
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
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.8413]
_cell_length_b [2.8413]
_cell_length_c [4.5246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [113.8154]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnAg]
_chemical_formula_sum '[Zn1 Ag1]'
_cell_volume [33.4176]
_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
Ag Ag1 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-11570 | TbSn3 | data_[Tb1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7263]
_cell_length_b [4.7263]
_cell_length_c [4.7263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbSn3]
_chemical_formula_sum '[Tb1 Sn3]'
_cell_volume [105.5765]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.0000 0.5000 0.5000 1
Sn Sn2 1 0.5000 0.5000 0.0000 1
Sn Sn3 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-9870 | K3Ta3(BO6)2 | data_[K3Ta3B2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.8887]
_cell_length_b [8.8887]
_cell_length_c [3.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3Ta3(BO6)2]
_chemical_formula_sum '[K3 Ta3 B2 O12]'
_cell_volume [270.0829]
_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 0.4039 0.0000 0.5000 1
K K1 1 0.5961 0.5961 0.5000 1
K K2 1 0.0000 0.4039 0.5000 1
Ta Ta3 1 0.7534 0.0000 0.0000 1
Ta Ta4 1 0.2466 0.2466 0.0000 1
Ta Ta5 1 0.0000 0.7534 0.0000 1
B B6 1 0.3333 0.6667 0.0000 1
B B7 1 0.6667 0.3333 0.0000 1
O O8 1 0.8114 0.4968 0.0000 1
O O9 1 0.4968 0.8114 0.0000 1
O O10 1 0.1886 0.6853 0.0000 1
O O11 1 0.3147 0.5032 0.0000 1
O O12 1 0.5032 0.3147 0.0000 1
O O13 1 0.6853 0.1886 0.0000 1
O O14 1 0.7369 0.0000 0.5000 1
O O15 1 0.2631 0.2631 0.5000 1
O O16 1 0.0000 0.7369 0.5000 1
O O17 1 0.1790 0.0000 0.0000 1
O O18 1 0.8210 0.8210 0.0000 1
O O19 1 0.0000 0.1790 0.0000 1
] |
mp_20 | mp-559161 | CrCdF6 | data_[Cr1Cd1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6756]
_cell_length_b [5.6756]
_cell_length_c [5.6756]
_cell_angle_alpha [55.7353]
_cell_angle_beta [55.7353]
_cell_angle_gamma [55.7353]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrCdF6]
_chemical_formula_sum '[Cr1 Cd1 F6]'
_cell_volume [116.4902]
_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
Cd Cd1 1 0.5000 0.5000 0.5000 1
F F2 1 0.0908 0.3533 0.7823 1
F F3 1 0.7823 0.0908 0.3533 1
F F4 1 0.6467 0.2177 0.9092 1
F F5 1 0.2177 0.9092 0.6467 1
F F6 1 0.9092 0.6467 0.2177 1
F F7 1 0.3533 0.7823 0.0908 1
] |
mp_20 | mp-1216950 | TiCoNiSn | data_[Ti1Co1Ni1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
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 [4.3109]
_cell_length_b [4.3109]
_cell_length_c [4.3109]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiCoNiSn]
_chemical_formula_sum '[Ti1 Co1 Ni1 Sn1]'
_cell_volume [56.6493]
_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 0.5000 0.5000 0.5000 1
Co Co1 1 0.2500 0.2500 0.2500 1
Ni Ni2 1 0.7500 0.7500 0.7500 1
Sn Sn3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-567636 | VFeSb | data_[V1Fe1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0936]
_cell_length_b [4.0936]
_cell_length_c [4.0936]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VFeSb]
_chemical_formula_sum '[V1 Fe1 Sb1]'
_cell_volume [48.5076]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.2500 0.2500 0.2500 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-867913 | LiHo2Ir | data_[Li1Ho2Ir1]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8944]
_cell_length_b [4.8944]
_cell_length_c [4.8944]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiHo2Ir]
_chemical_formula_sum '[Li1 Ho2 Ir1]'
_cell_volume [82.9059]
_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 0.0000 1
Ho Ho1 1 0.2500 0.2500 0.2500 1
Ho Ho2 1 0.7500 0.7500 0.7500 1
Ir Ir3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1103038 | SiIr2 | data_[Si4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0176]
_cell_length_b [5.3272]
_cell_length_c [7.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiIr2]
_chemical_formula_sum '[Si4 Ir8]'
_cell_volume [165.5912]
_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
[
Si Si0 1 0.2500 0.2924 0.8989 1
Si Si1 1 0.2500 0.7924 0.6011 1
Si Si2 1 0.7500 0.7076 0.1011 1
Si Si3 1 0.7500 0.2076 0.3989 1
Ir Ir4 1 0.2500 0.8406 0.9243 1
Ir Ir5 1 0.2500 0.3406 0.5757 1
Ir Ir6 1 0.7500 0.1594 0.0757 1
Ir Ir7 1 0.7500 0.6594 0.4243 1
Ir Ir8 1 0.2500 0.9781 0.3006 1
Ir Ir9 1 0.2500 0.4781 0.1994 1
Ir Ir10 1 0.7500 0.0219 0.6994 1
Ir Ir11 1 0.7500 0.5219 0.8006 1
] |
mp_20 | mp-171 | VNi3 | data_[V1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3758]
_cell_length_b [4.3758]
_cell_length_c [4.3758]
_cell_angle_alpha [132.5040]
_cell_angle_beta [132.5040]
_cell_angle_gamma [69.4341]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VNi3]
_chemical_formula_sum '[V1 Ni3]'
_cell_volume [44.6776]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.7500 0.2500 0.5000 1
Ni Ni2 1 0.2500 0.7500 0.5000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-989737 | Ag | data_[Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4027]
_cell_length_b [7.4027]
_cell_length_c [7.4027]
_cell_angle_alpha [22.9555]
_cell_angle_beta [22.9555]
_cell_angle_gamma [22.9555]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag]
_chemical_formula_sum '[Ag3]'
_cell_volume [54.1548]
_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
[
Ag Ag0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.7777 0.7777 0.7777 1
Ag Ag2 1 0.2223 0.2223 0.2223 1
] |
mp_20 | mp-1025365 | Sc(VGa2)2 | data_[Sc1V2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2861]
_cell_length_b [5.2861]
_cell_length_c [5.2861]
_cell_angle_alpha [104.0223]
_cell_angle_beta [104.0223]
_cell_angle_gamma [121.0243]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc(VGa2)2]
_chemical_formula_sum '[Sc1 V2 Ga4]'
_cell_volume [110.1834]
_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 0.0000 0.0000 0.0000 1
V V1 1 0.2500 0.7500 0.5000 1
V V2 1 0.7500 0.2500 0.5000 1
Ga Ga3 1 0.3000 0.3000 0.5999 1
Ga Ga4 1 0.7000 0.7000 0.4001 1
Ga Ga5 1 0.7000 0.3000 0.0000 1
Ga Ga6 1 0.3000 0.7000 0.0000 1
] |
mp_20 | mp-1246370 | Sr4GeN4 | data_[Sr8Ge2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8868]
_cell_length_b [6.7666]
_cell_length_c [8.5764]
_cell_angle_alpha [74.1557]
_cell_angle_beta [82.3019]
_cell_angle_gamma [60.7079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr4GeN4]
_chemical_formula_sum '[Sr8 Ge2 N8]'
_cell_volume [335.3192]
_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 0.7947 0.6175 0.1332 1
Sr Sr1 1 0.2053 0.3825 0.8668 1
Sr Sr2 1 0.7259 0.2373 0.9438 1
Sr Sr3 1 0.2741 0.7627 0.0562 1
Sr Sr4 1 0.7265 0.5357 0.5566 1
Sr Sr5 1 0.2735 0.4643 0.4434 1
Sr Sr6 1 0.2070 0.9123 0.6329 1
Sr Sr7 1 0.7930 0.0877 0.3671 1
Ge Ge8 1 0.7480 0.8758 0.7499 1
Ge Ge9 1 0.2520 0.1242 0.2501 1
N N10 1 0.9603 0.7232 0.5916 1
N N11 1 0.0397 0.2768 0.4084 1
N N12 1 0.9601 0.8177 0.9078 1
N N13 1 0.0399 0.1823 0.0922 1
N N14 1 0.5803 0.7112 0.8400 1
N N15 1 0.4197 0.2888 0.1600 1
N N16 1 0.4229 0.7928 0.3396 1
N N17 1 0.5771 0.2072 0.6604 1
] |
mp_20 | mp-862446 | TaAlRu2 | data_[Ta1Al1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3799]
_cell_length_b [4.3799]
_cell_length_c [4.3799]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaAlRu2]
_chemical_formula_sum '[Ta1 Al1 Ru2]'
_cell_volume [59.4126]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Ru Ru2 1 0.2500 0.2500 0.2500 1
Ru Ru3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-30603 | ZrCu5 | data_[Zr1Cu5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8357]
_cell_length_b [4.8357]
_cell_length_c [4.8357]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrCu5]
_chemical_formula_sum '[Zr1 Cu5]'
_cell_volume [79.9573]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.2500 0.2500 0.2500 1
Cu Cu2 1 0.6245 0.6245 0.1265 1
Cu Cu3 1 0.6245 0.1265 0.6245 1
Cu Cu4 1 0.1265 0.6245 0.6245 1
Cu Cu5 1 0.6245 0.6245 0.6245 1
] |
mp_20 | mp-5578 | LuB2Ru3 | data_[Lu1B2Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4765]
_cell_length_b [5.4765]
_cell_length_c [3.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuB2Ru3]
_chemical_formula_sum '[Lu1 B2 Ru3]'
_cell_volume [78.6271]
_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 0.0000 0.0000 0.0000 1
B B1 1 0.6667 0.3333 0.0000 1
B B2 1 0.3333 0.6667 0.0000 1
Ru Ru3 1 0.5000 0.0000 0.5000 1
Ru Ru4 1 0.0000 0.5000 0.5000 1
Ru Ru5 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1321525 | LiTiCoO4 | data_[Li2Ti2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
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 [5.9152]
_cell_length_b [5.9641]
_cell_length_c [5.9827]
_cell_angle_alpha [121.6348]
_cell_angle_beta [60.3835]
_cell_angle_gamma [119.7377]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTiCoO4]
_chemical_formula_sum '[Li2 Ti2 Co2 O8]'
_cell_volume [148.0087]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1210 0.8749 0.6329 1
Li Li1 1 0.8790 0.1252 0.3671 1
Ti Ti2 1 0.5000 0.5000 0.0000 1
Ti Ti3 1 0.0000 0.5000 0.0000 1
Co Co4 1 0.5000 0.5000 0.5000 1
Co Co5 1 0.5000 0.0000 0.0000 1
O O6 1 0.7541 0.2839 0.7756 1
O O7 1 0.7409 0.7167 0.2350 1
O O8 1 0.2591 0.2833 0.7650 1
O O9 1 0.2459 0.7161 0.2244 1
O O10 1 0.7406 0.2585 0.2238 1
O O11 1 0.2942 0.2587 0.2241 1
O O12 1 0.7058 0.7413 0.7759 1
O O13 1 0.2594 0.7415 0.7762 1
] |
mp_20 | mp-27359 | CsScCl3 | data_[Cs2Sc2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6437]
_cell_length_b [7.6437]
_cell_length_c [6.0031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsScCl3]
_chemical_formula_sum '[Cs2 Sc2 Cl6]'
_cell_volume [303.7444]
_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
[
Cs Cs0 1 0.6667 0.3333 0.2500 1
Cs Cs1 1 0.3333 0.6667 0.7500 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Sc Sc3 1 0.0000 0.0000 0.5000 1
Cl Cl4 1 0.1603 0.3207 0.2500 1
Cl Cl5 1 0.6793 0.8397 0.2500 1
Cl Cl6 1 0.1603 0.8397 0.2500 1
Cl Cl7 1 0.8397 0.1603 0.7500 1
Cl Cl8 1 0.8397 0.6793 0.7500 1
Cl Cl9 1 0.3207 0.1603 0.7500 1
] |
mp_20 | mp-1218719 | Sr2Sm2TlNi2O9 | data_[Sr2Sm2Tl1Ni2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [15.1312]
_cell_length_b [15.1283]
_cell_length_c [3.8062]
_cell_angle_alpha [82.8170]
_cell_angle_beta [82.7308]
_cell_angle_gamma [14.4522]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2Sm2TlNi2O9]
_chemical_formula_sum '[Sr2 Sm2 Tl1 Ni2 O9]'
_cell_volume [215.6841]
_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 0.4102 0.4203 0.5797 1
Sr Sr1 1 0.5797 0.5898 0.4102 1
Sm Sm2 1 0.2967 0.2981 0.7019 1
Sm Sm3 1 0.7019 0.7033 0.2967 1
Tl Tl4 1 0.9619 0.0381 0.9619 1
Ni Ni5 1 0.8507 0.8535 0.1465 1
Ni Ni6 1 0.1465 0.1493 0.8507 1
O O7 1 0.8484 0.8509 0.6490 1
O O8 1 0.3483 0.3510 0.1491 1
O O9 1 0.1491 0.1516 0.3483 1
O O10 1 0.6490 0.6517 0.8484 1
O O11 1 0.9296 0.9281 0.0719 1
O O12 1 0.0719 0.0704 0.9296 1
O O13 1 0.7795 0.7803 0.2197 1
O O14 1 0.2197 0.2205 0.7795 1
O O15 1 0.5220 0.4780 0.5220 1
] |
mp_20 | mp-30412 | Pb3Au | data_[Pb12Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.1604]
_cell_length_b [9.1604]
_cell_length_c [9.1604]
_cell_angle_alpha [96.3220]
_cell_angle_beta [96.3220]
_cell_angle_gamma [141.2393]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pb3Au]
_chemical_formula_sum '[Pb12 Au4]'
_cell_volume [453.9684]
_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
[
Pb Pb0 1 0.1409 0.5000 0.6409 1
Pb Pb1 1 0.5000 0.8591 0.3591 1
Pb Pb2 1 0.5000 0.1409 0.6409 1
Pb Pb3 1 0.8591 0.5000 0.3591 1
Pb Pb4 1 0.1600 0.1600 0.8082 1
Pb Pb5 1 0.6482 0.8400 0.0000 1
Pb Pb6 1 0.8400 0.6482 0.0000 1
Pb Pb7 1 0.3518 0.3518 0.1918 1
Pb Pb8 1 0.5627 0.5627 0.5991 1
Pb Pb9 1 0.0364 0.4373 0.0000 1
Pb Pb10 1 0.4373 0.0364 0.0000 1
Pb Pb11 1 0.9636 0.9636 0.4009 1
Au Au12 1 0.7060 0.0000 0.7060 1
Au Au13 1 0.0000 0.2940 0.2940 1
Au Au14 1 0.0000 0.7060 0.7060 1
Au Au15 1 0.2940 0.0000 0.2940 1
] |
mp_20 | mp-20866 | GeRh | data_[Ge4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9259]
_cell_length_b [4.9259]
_cell_length_c [4.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeRh]
_chemical_formula_sum '[Ge4 Rh4]'
_cell_volume [119.5220]
_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 0.1630 0.3370 0.6630 1
Ge Ge1 1 0.3370 0.6630 0.1630 1
Ge Ge2 1 0.6630 0.1630 0.3370 1
Ge Ge3 1 0.8370 0.8370 0.8370 1
Rh Rh4 1 0.8734 0.6266 0.3734 1
Rh Rh5 1 0.6266 0.3734 0.8734 1
Rh Rh6 1 0.3734 0.8734 0.6266 1
Rh Rh7 1 0.1266 0.1266 0.1266 1
] |
mp_20 | mp-1521186 | BaEuNbInO6 | data_[Ba1Eu1Nb1In1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Eu 1.2000 1.8500 1.1985
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8702]
_cell_length_b [5.8702]
_cell_length_c [5.8702]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaEuNbInO6]
_chemical_formula_sum '[Ba1 Eu1 Nb1 In1 O6]'
_cell_volume [143.0341]
_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 0.7500 0.7500 0.7500 1
Eu Eu1 1 0.2500 0.2500 0.2500 1
Nb Nb2 1 0.5000 0.5000 0.5000 1
In In3 1 -0.0000 -0.0000 0.0000 1
O O4 1 0.7408 0.2592 0.2592 1
O O5 1 0.2592 0.7408 0.7408 1
O O6 1 0.7408 0.2592 0.7408 1
O O7 1 0.2592 0.7408 0.2592 1
O O8 1 0.7408 0.7408 0.2592 1
O O9 1 0.2592 0.2592 0.7408 1
] |
mp_20 | mp-807 | NpTe | data_[Np1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3984]
_cell_length_b [4.3984]
_cell_length_c [4.3984]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NpTe]
_chemical_formula_sum '[Np1 Te1]'
_cell_volume [60.1671]
_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
[
Np Np0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-24620 | MgMoH2O5 | data_[Mg2Mo2H4O10]
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
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 [5.7580]
_cell_length_b [5.8915]
_cell_length_c [7.0149]
_cell_angle_alpha [100.4484]
_cell_angle_beta [94.6716]
_cell_angle_gamma [106.5265]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgMoH2O5]
_chemical_formula_sum '[Mg2 Mo2 H4 O10]'
_cell_volume [222.1106]
_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 0.6394 0.7073 0.1947 1
Mg Mg1 1 0.3606 0.2927 0.8053 1
Mo Mo2 1 0.7446 0.8792 0.7461 1
Mo Mo3 1 0.2554 0.1208 0.2539 1
H H4 1 0.0698 0.5928 0.1886 1
H H5 1 0.9302 0.4072 0.8114 1
H H6 1 0.8699 0.3496 0.2001 1
H H7 1 0.1301 0.6504 0.7999 1
O O8 1 0.3781 0.3598 0.1220 1
O O9 1 0.6219 0.6402 0.8780 1
O O10 1 0.3568 0.8632 0.1735 1
O O11 1 0.6432 0.1368 0.8265 1
O O12 1 0.3595 0.2338 0.5063 1
O O13 1 0.6405 0.7662 0.4937 1
O O14 1 0.9249 0.0290 0.2125 1
O O15 1 0.0751 0.9710 0.7875 1
O O16 1 0.0967 0.4742 0.7814 1
O O17 1 0.9033 0.5258 0.2186 1
] |
mp_20 | mp-21252 | GdCo3B2 | data_[Gd1Co3B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0205]
_cell_length_b [5.0205]
_cell_length_c [3.0134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GdCo3B2]
_chemical_formula_sum '[Gd1 Co3 B2]'
_cell_volume [65.7784]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.0000 0.5000 1
Co Co2 1 0.5000 0.5000 0.5000 1
Co Co3 1 0.0000 0.5000 0.5000 1
B B4 1 0.3333 0.6667 0.0000 1
B B5 1 0.6667 0.3333 0.0000 1
] |
mp_20 | mp-1223766 | K2Ba(FeAs)6 | data_[K2Ba1Fe6As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.6121]
_cell_length_b [8.6121]
_cell_length_c [7.1863]
_cell_angle_alpha [68.9372]
_cell_angle_beta [68.9372]
_cell_angle_gamma [36.8066]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Ba(FeAs)6]
_chemical_formula_sum '[K2 Ba1 Fe6 As6]'
_cell_volume [295.5362]
_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 0.6700 0.6700 0.0002 1
K K1 1 0.3300 0.3300 0.9998 1
Ba Ba2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.7510 0.2490 0.5000 1
Fe Fe4 1 0.0835 0.5840 0.4995 1
Fe Fe5 1 0.4160 0.9165 0.5005 1
Fe Fe6 1 0.5840 0.0835 0.4995 1
Fe Fe7 1 0.9165 0.4160 0.5005 1
Fe Fe8 1 0.2490 0.7510 0.5000 1
As As9 1 0.8821 0.8821 0.6974 1
As As10 1 0.2178 0.2178 0.6943 1
As As11 1 0.5518 0.5518 0.6970 1
As As12 1 0.4482 0.4482 0.3030 1
As As13 1 0.7822 0.7822 0.3057 1
As As14 1 0.1179 0.1179 0.3026 1
] |
mp_20 | mp-2059 | NbAs | data_[Nb2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3761]
_cell_length_b [6.3761]
_cell_length_c [6.3761]
_cell_angle_alpha [148.2832]
_cell_angle_beta [148.2832]
_cell_angle_gamma [45.4675]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbAs]
_chemical_formula_sum '[Nb2 As2]'
_cell_volume [71.4098]
_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 0.7493 0.7493 0.0000 1
Nb Nb1 1 0.4993 0.9993 0.5000 1
As As2 1 0.1677 0.1677 0.0000 1
As As3 1 0.9177 0.4177 0.5000 1
] |
mp_20 | mp-849274 | LiFeOF2 | data_[Li4Fe4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [6.6524]
_cell_length_b [6.6524]
_cell_length_c [5.2802]
_cell_angle_alpha [83.5050]
_cell_angle_beta [83.5050]
_cell_angle_gamma [84.7420]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeOF2]
_chemical_formula_sum '[Li4 Fe4 O4 F8]'
_cell_volume [229.9445]
_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 0.7800 0.6028 0.6772 1
Li Li1 1 0.6028 0.7800 0.1772 1
Li Li2 1 0.3972 0.2200 0.8228 1
Li Li3 1 0.2200 0.3972 0.3228 1
Fe Fe4 1 0.9271 0.0729 0.7500 1
Fe Fe5 1 0.2578 0.7422 0.7500 1
Fe Fe6 1 0.7422 0.2578 0.2500 1
Fe Fe7 1 0.0729 0.9271 0.2500 1
O O8 1 0.9878 0.8040 0.6088 1
O O9 1 0.8040 0.9878 0.1088 1
O O10 1 0.1960 0.0122 0.8912 1
O O11 1 0.0122 0.1960 0.3912 1
F F12 1 0.5346 0.7126 0.8556 1
F F13 1 0.8604 0.3600 0.8901 1
F F14 1 0.7126 0.5346 0.3556 1
F F15 1 0.3600 0.8604 0.3901 1
F F16 1 0.6400 0.1396 0.6099 1
F F17 1 0.2874 0.4654 0.6444 1
F F18 1 0.1396 0.6400 0.1099 1
F F19 1 0.4654 0.2874 0.1444 1
] |
mp_20 | mp-1188869 | Nb2N3 | data_[Nb8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0202]
_cell_length_b [8.1886]
_cell_length_c [8.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb2N3]
_chemical_formula_sum '[Nb8 N12]'
_cell_volume [205.7677]
_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 0.2500 0.1872 0.4779 1
Nb Nb1 1 0.2500 0.3128 0.9779 1
Nb Nb2 1 0.7500 0.8128 0.5221 1
Nb Nb3 1 0.7500 0.6872 0.0221 1
Nb Nb4 1 0.2500 0.9957 0.8051 1
Nb Nb5 1 0.2500 0.5043 0.3051 1
Nb Nb6 1 0.7500 0.0043 0.1949 1
Nb Nb7 1 0.7500 0.4957 0.6949 1
N N8 1 0.2500 0.6257 0.5456 1
N N9 1 0.2500 0.8743 0.0456 1
N N10 1 0.7500 0.3743 0.4544 1
N N11 1 0.7500 0.1257 0.9544 1
N N12 1 0.2500 0.9520 0.3787 1
N N13 1 0.2500 0.5480 0.8787 1
N N14 1 0.7500 0.0480 0.6213 1
N N15 1 0.7500 0.4520 0.1213 1
N N16 1 0.2500 0.2974 0.7215 1
N N17 1 0.2500 0.2026 0.2215 1
N N18 1 0.7500 0.7026 0.2785 1
N N19 1 0.7500 0.7974 0.7785 1
] |
mp_20 | mp-984702 | CeDyZn2 | data_[Ce1Dy1Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1108]
_cell_length_b [5.1108]
_cell_length_c [5.1108]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeDyZn2]
_chemical_formula_sum '[Ce1 Dy1 Zn2]'
_cell_volume [94.3950]
_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 0.5000 0.5000 0.5000 1
Dy Dy1 1 0.0000 0.0000 0.0000 1
Zn Zn2 1 0.2500 0.2500 0.2500 1
Zn Zn3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1102394 | Nb5B6 | data_[Nb5B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.5730]
_cell_length_b [11.5730]
_cell_length_c [3.3203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [164.2666]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb5B6]
_chemical_formula_sum '[Nb5 B6]'
_cell_volume [120.5856]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Nb Nb1 1 0.6142 0.3858 0.0000 1
Nb Nb2 1 0.3858 0.6142 0.0000 1
Nb Nb3 1 0.8057 0.1943 0.5000 1
Nb Nb4 1 0.1943 0.8057 0.5000 1
B B5 1 0.9184 0.0816 0.5000 1
B B6 1 0.0816 0.9184 0.5000 1
B B7 1 0.7278 0.2722 0.0000 1
B B8 1 0.2722 0.7278 0.0000 1
B B9 1 0.5398 0.4602 0.5000 1
B B10 1 0.4602 0.5398 0.5000 1
] |
mp_20 | mp-567540 | Ga | data_[Ga20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.6787]
_cell_length_b [8.6787]
_cell_length_c [5.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [104.2726]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga]
_chemical_formula_sum '[Ga20]'
_cell_volume [385.0969]
_cell_formula_units_Z [20]
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 0.3284 0.2265 0.7500 1
Ga Ga1 1 0.6070 0.3930 0.4974 1
Ga Ga2 1 0.6716 0.7735 0.2500 1
Ga Ga3 1 0.9117 0.6332 0.2500 1
Ga Ga4 1 0.3318 0.9193 0.7500 1
Ga Ga5 1 0.6682 0.0807 0.2500 1
Ga Ga6 1 0.0807 0.6682 0.7500 1
Ga Ga7 1 0.0005 0.9995 0.7500 1
Ga Ga8 1 0.0883 0.3668 0.7500 1
Ga Ga9 1 0.3668 0.0883 0.2500 1
Ga Ga10 1 0.6070 0.3930 0.0026 1
Ga Ga11 1 0.2140 0.7860 0.2500 1
Ga Ga12 1 0.2265 0.3284 0.2500 1
Ga Ga13 1 0.7860 0.2140 0.7500 1
Ga Ga14 1 0.3930 0.6070 0.9974 1
Ga Ga15 1 0.9193 0.3318 0.2500 1
Ga Ga16 1 0.9995 0.0005 0.2500 1
Ga Ga17 1 0.7735 0.6716 0.7500 1
Ga Ga18 1 0.3930 0.6070 0.5026 1
Ga Ga19 1 0.6332 0.9117 0.7500 1
] |
mp_20 | mp-973603 | Lu2ZnPd | data_[Lu2Zn1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8810]
_cell_length_b [4.8810]
_cell_length_c [4.8810]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu2ZnPd]
_chemical_formula_sum '[Lu2 Zn1 Pd1]'
_cell_volume [82.2286]
_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 0.7500 0.7500 0.7500 1
Lu Lu1 1 0.2500 0.2500 0.2500 1
Zn Zn2 1 0.5000 0.5000 0.5000 1
Pd Pd3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-25469 | AlCl3 | data_[Al2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0242]
_cell_length_b [6.0242]
_cell_length_c [6.6532]
_cell_angle_alpha [81.5350]
_cell_angle_beta [81.5350]
_cell_angle_gamma [119.9702]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlCl3]
_chemical_formula_sum '[Al2 Cl6]'
_cell_volume [199.9027]
_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 0.8334 0.1666 0.0000 1
Al Al1 1 0.1666 0.8334 0.0000 1
Cl Cl2 1 0.2045 0.2045 0.7887 1
Cl Cl3 1 0.7955 0.7955 0.2113 1
Cl Cl4 1 0.0685 0.4317 0.2104 1
Cl Cl5 1 0.5683 0.9315 0.7896 1
Cl Cl6 1 0.9315 0.5683 0.7896 1
Cl Cl7 1 0.4317 0.0685 0.2104 1
] |
mp_20 | mp-1208875 | Sr2ErBiO6 | data_[Sr4Er2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
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 [5.9262]
_cell_length_b [6.0494]
_cell_length_c [8.4503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2ErBiO6]
_chemical_formula_sum '[Sr4 Er2 Bi2 O12]'
_cell_volume [302.9432]
_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 0.0112 0.4564 0.2506 1
Sr Sr1 1 0.9888 0.5436 0.7493 1
Sr Sr2 1 0.4888 0.9564 0.2493 1
Sr Sr3 1 0.5112 0.0436 0.7507 1
Er Er4 1 0.0000 0.0000 0.5000 1
Er Er5 1 0.5000 0.5000 0.0000 1
Bi Bi6 1 0.0000 0.0000 0.0000 1
Bi Bi7 1 0.5000 0.5000 0.5000 1
O O8 1 0.9103 0.0307 0.2447 1
O O9 1 0.0897 0.9693 0.7553 1
O O10 1 0.5897 0.5307 0.2553 1
O O11 1 0.4103 0.4693 0.7447 1
O O12 1 0.2008 0.7128 0.0492 1
O O13 1 0.7992 0.2872 0.9508 1
O O14 1 0.2992 0.2128 0.4508 1
O O15 1 0.7008 0.7872 0.5492 1
O O16 1 0.2885 0.2029 0.0464 1
O O17 1 0.7115 0.7971 0.9536 1
O O18 1 0.2115 0.7029 0.4536 1
O O19 1 0.7885 0.2971 0.5464 1
] |
mp_20 | mp-27647 | AuCl3 | data_[Au4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.9099]
_cell_length_b [6.9298]
_cell_length_c [7.1107]
_cell_angle_alpha [64.9014]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AuCl3]
_chemical_formula_sum '[Au4 Cl12]'
_cell_volume [531.4590]
_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
[
Au Au0 1 0.5839 0.2780 0.0398 1
Au Au1 1 0.0839 0.2220 0.9602 1
Au Au2 1 0.4161 0.7220 0.9602 1
Au Au3 1 0.9161 0.7780 0.0398 1
Cl Cl4 1 0.6542 0.1358 0.8276 1
Cl Cl5 1 0.1542 0.3642 0.1724 1
Cl Cl6 1 0.3458 0.8642 0.1724 1
Cl Cl7 1 0.8458 0.6358 0.8276 1
Cl Cl8 1 0.9953 0.9396 0.2451 1
Cl Cl9 1 0.4953 0.5604 0.7549 1
Cl Cl10 1 0.0047 0.0604 0.7549 1
Cl Cl11 1 0.5047 0.4396 0.2451 1
Cl Cl12 1 0.8351 0.5152 0.3226 1
Cl Cl13 1 0.3351 0.9848 0.6774 1
Cl Cl14 1 0.1649 0.4848 0.6774 1
Cl Cl15 1 0.6649 0.0152 0.3226 1
] |
mp_20 | mp-1112161 | Cs2RbBiI6 | data_[Cs2Rb1Bi1I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.3035]
_cell_length_b [9.3035]
_cell_length_c [9.3035]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2RbBiI6]
_chemical_formula_sum '[Cs2 Rb1 Bi1 I6]'
_cell_volume [569.4121]
_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 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Rb Rb2 1 0.5000 0.5000 0.5000 1
Bi Bi3 1 0.0000 0.0000 0.0000 1
I I4 1 0.7657 0.2343 0.2343 1
I I5 1 0.2343 0.2343 0.7657 1
I I6 1 0.2343 0.7657 0.7657 1
I I7 1 0.2343 0.7657 0.2343 1
I I8 1 0.7657 0.2343 0.7657 1
I I9 1 0.7657 0.7657 0.2343 1
] |
mp_20 | mp-754588 | ZrBiO4 | data_[Zr2Bi2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [6.5981]
_cell_length_b [6.5981]
_cell_length_c [6.5981]
_cell_angle_alpha [132.3914]
_cell_angle_beta [132.3914]
_cell_angle_gamma [69.6116]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrBiO4]
_chemical_formula_sum '[Zr2 Bi2 O8]'
_cell_volume [153.6915]
_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 0.7500 0.2500 0.5000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Bi Bi2 1 0.2500 0.7500 0.5000 1
Bi Bi3 1 0.5000 0.5000 0.0000 1
O O4 1 0.6159 0.5868 0.4942 1
O O5 1 0.0926 0.1217 0.5058 1
O O6 1 0.8783 0.3841 0.9709 1
O O7 1 0.4132 0.9074 0.0291 1
O O8 1 0.3368 0.3426 0.4709 1
O O9 1 0.8717 0.8659 0.5291 1
O O10 1 0.6574 0.1283 0.9942 1
O O11 1 0.1341 0.6632 0.0058 1
] |
mp_20 | mp-1187614 | YbLuHg2 | data_[Yb1Lu1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Lu 1.2700 1.7500 1.0010
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2093]
_cell_length_b [5.2093]
_cell_length_c [5.2093]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbLuHg2]
_chemical_formula_sum '[Yb1 Lu1 Hg2]'
_cell_volume [99.9613]
_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
Lu Lu1 1 0.5000 0.5000 0.5000 1
Hg Hg2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-863729 | Ho2OsPd | data_[Ho2Os1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8590]
_cell_length_b [4.8590]
_cell_length_c [4.8590]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho2OsPd]
_chemical_formula_sum '[Ho2 Os1 Pd1]'
_cell_volume [81.1210]
_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 0.2500 0.2500 0.2500 1
Ho Ho1 1 0.7500 0.7500 0.7500 1
Os Os2 1 0.5000 0.5000 0.5000 1
Pd Pd3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1288025 | Li2MnCrO4 | data_[Li4Mn2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [5.2088]
_cell_length_b [5.8396]
_cell_length_c [5.2086]
_cell_angle_alpha [90.0224]
_cell_angle_beta [68.1824]
_cell_angle_gamma [89.9124]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnCrO4]
_chemical_formula_sum '[Li4 Mn2 Cr2 O8]'
_cell_volume [147.0823]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4970 0.2500 0.0029 1
Li Li1 1 0.0028 0.7500 0.4971 1
Li Li2 1 0.5004 0.0011 0.5000 1
Li Li3 1 0.9999 0.4988 0.9996 1
Mn Mn4 1 0.9963 0.9986 0.9947 1
Mn Mn5 1 0.5053 0.5012 0.5038 1
Cr Cr6 1 0.5016 0.7500 0.9987 1
Cr Cr7 1 0.9999 0.2500 0.5002 1
O O8 1 0.7552 0.2642 0.2801 1
O O9 1 0.2795 0.7361 0.7553 1
O O10 1 0.2197 0.2357 0.7448 1
O O11 1 0.7449 0.7640 0.2204 1
O O12 1 0.2288 0.0006 0.2305 1
O O13 1 0.7353 0.5002 0.7361 1
O O14 1 0.2695 0.4995 0.2713 1
O O15 1 0.7639 0.9998 0.7647 1
] |
mp_20 | mp-1189645 | Tb7RhBr12 | data_[Tb7Rh1Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.3138]
_cell_length_b [9.3138]
_cell_length_c [9.3138]
_cell_angle_alpha [107.1782]
_cell_angle_beta [107.1782]
_cell_angle_gamma [107.1782]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb7RhBr12]
_chemical_formula_sum '[Tb7 Rh1 Br12]'
_cell_volume [669.5675]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.3106 0.1028 0.0261 1
Tb Tb1 1 0.0261 0.3106 0.1028 1
Tb Tb2 1 0.1028 0.0261 0.3106 1
Tb Tb3 1 0.6894 0.8972 0.9739 1
Tb Tb4 1 0.9739 0.6894 0.8972 1
Tb Tb5 1 0.8972 0.9739 0.6894 1
Tb Tb6 1 0.5000 0.5000 0.5000 1
Rh Rh7 1 0.0000 0.0000 0.0000 1
Br Br8 1 0.6800 0.2196 0.0723 1
Br Br9 1 0.0723 0.6800 0.2196 1
Br Br10 1 0.2196 0.0723 0.6800 1
Br Br11 1 0.3200 0.7804 0.9277 1
Br Br12 1 0.9277 0.3200 0.7804 1
Br Br13 1 0.7804 0.9277 0.3200 1
Br Br14 1 0.4681 0.1704 0.3903 1
Br Br15 1 0.3903 0.4681 0.1704 1
Br Br16 1 0.1704 0.3903 0.4681 1
Br Br17 1 0.5319 0.8296 0.6097 1
Br Br18 1 0.6097 0.5319 0.8296 1
Br Br19 1 0.8296 0.6097 0.5319 1
] |
mp_20 | mp-752726 | BaLa2O4 | data_[Ba2La4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3160]
_cell_length_b [6.3160]
_cell_length_c [11.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [146.3314]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaLa2O4]
_chemical_formula_sum '[Ba2 La4 O8]'
_cell_volume [263.8043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.8899 0.1101 0.2500 1
Ba Ba1 1 0.1101 0.8899 0.7500 1
La La2 1 0.6338 0.3662 0.4275 1
La La3 1 0.6338 0.3662 0.0725 1
La La4 1 0.3662 0.6338 0.5725 1
La La5 1 0.3662 0.6338 0.9275 1
O O6 1 0.0000 0.0000 0.0000 1
O O7 1 0.0000 0.0000 0.5000 1
O O8 1 0.5459 0.4541 0.2500 1
O O9 1 0.7371 0.2629 0.6040 1
O O10 1 0.7371 0.2629 0.8960 1
O O11 1 0.4541 0.5459 0.7500 1
O O12 1 0.2629 0.7371 0.3960 1
O O13 1 0.2629 0.7371 0.1040 1
] |
mp_20 | mp-16719 | Al12Tc | data_[Al12Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5234]
_cell_length_b [6.5234]
_cell_length_c [6.5234]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al12Tc]
_chemical_formula_sum '[Al12 Tc1]'
_cell_volume [213.7004]
_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
[
Al Al0 1 0.3080 0.1875 0.4955 1
Al Al1 1 0.8125 0.1205 0.3080 1
Al Al2 1 0.8795 0.6920 0.1875 1
Al Al3 1 0.8125 0.5045 0.6920 1
Al Al4 1 0.1205 0.3080 0.8125 1
Al Al5 1 0.1875 0.8795 0.6920 1
Al Al6 1 0.5045 0.6920 0.8125 1
Al Al7 1 0.4955 0.3080 0.1875 1
Al Al8 1 0.1875 0.4955 0.3080 1
Al Al9 1 0.3080 0.8125 0.1205 1
Al Al10 1 0.6920 0.1875 0.8795 1
Al Al11 1 0.6920 0.8125 0.5045 1
Tc Tc12 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-6253 | KLiBeF4 | data_[K2Li2Be2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1391]
_cell_length_b [5.1391]
_cell_length_c [8.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KLiBeF4]
_chemical_formula_sum '[K2 Li2 Be2 F8]'
_cell_volume [200.0280]
_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 0.0000 0.0000 0.4982 1
K K1 1 0.0000 0.0000 0.9982 1
Li Li2 1 0.6667 0.3333 0.3032 1
Li Li3 1 0.3333 0.6667 0.8032 1
Be Be4 1 0.3333 0.6667 0.1955 1
Be Be5 1 0.6667 0.3333 0.6955 1
F F6 1 0.6206 0.6626 0.2510 1
F F7 1 0.6626 0.0419 0.7510 1
F F8 1 0.3333 0.6667 0.0162 1
F F9 1 0.6667 0.3333 0.5162 1
F F10 1 0.3374 0.9581 0.2510 1
F F11 1 0.3794 0.3374 0.7510 1
F F12 1 0.9581 0.6206 0.7510 1
F F13 1 0.0419 0.3794 0.2510 1
] |
mp_20 | mp-25250 | MoP2O7 | data_[Mo2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [8.4034]
_cell_length_b [4.9879]
_cell_length_c [7.0661]
_cell_angle_alpha [73.8577]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoP2O7]
_chemical_formula_sum '[Mo2 P4 O14]'
_cell_volume [284.5011]
_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 0.0524 0.7877 0.7259 1
Mo Mo1 1 0.5524 0.2123 0.2741 1
P P2 1 0.3672 0.6139 0.5101 1
P P3 1 0.2849 0.2460 0.8939 1
P P4 1 0.8672 0.3861 0.4899 1
P P5 1 0.7849 0.7540 0.1061 1
O O6 1 0.1461 0.4404 0.9132 1
O O7 1 0.2247 0.0034 0.8206 1
O O8 1 0.7247 0.9966 0.1794 1
O O9 1 0.3839 0.1443 0.0784 1
O O10 1 0.9889 0.1488 0.5301 1
O O11 1 0.6961 0.2838 0.4904 1
O O12 1 0.3844 0.4304 0.3688 1
O O13 1 0.6461 0.5596 0.0868 1
O O14 1 0.4889 0.8512 0.4699 1
O O15 1 0.4076 0.4252 0.7297 1
O O16 1 0.9076 0.5748 0.2703 1
O O17 1 0.8844 0.5696 0.6312 1
O O18 1 0.1961 0.7162 0.5096 1
O O19 1 0.8839 0.8557 0.9216 1
] |
mp_20 | mp-22414 | CuSeO3 | data_[Cu4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4768]
_cell_length_b [6.1516]
_cell_length_c [7.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuSeO3]
_chemical_formula_sum '[Cu4 Se4 O12]'
_cell_volume [246.1695]
_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
[
Cu Cu0 1 0.5000 0.0000 0.0000 1
Cu Cu1 1 0.0000 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
Se Se4 1 0.0087 0.0456 0.2500 1
Se Se5 1 0.5087 0.4544 0.7500 1
Se Se6 1 0.4913 0.5456 0.2500 1
Se Se7 1 0.9913 0.9544 0.7500 1
O O8 1 0.9152 0.2059 0.4324 1
O O9 1 0.4152 0.2941 0.5676 1
O O10 1 0.5848 0.7059 0.0676 1
O O11 1 0.0848 0.7941 0.9324 1
O O12 1 0.0848 0.7941 0.5676 1
O O13 1 0.5848 0.7059 0.4324 1
O O14 1 0.4152 0.2941 0.9324 1
O O15 1 0.9152 0.2059 0.0676 1
O O16 1 0.3347 0.0713 0.2500 1
O O17 1 0.8347 0.4287 0.7500 1
O O18 1 0.1653 0.5713 0.2500 1
O O19 1 0.6653 0.9287 0.7500 1
] |
mp_20 | mp-1184427 | Gd2AlZn | data_[Gd2Al1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1598]
_cell_length_b [5.1598]
_cell_length_c [5.1598]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Gd2AlZn]
_chemical_formula_sum '[Gd2 Al1 Zn1]'
_cell_volume [97.1394]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 1 0.2500 0.2500 0.2500 1
Gd Gd1 1 0.7500 0.7500 0.7500 1
Al Al2 1 0.5000 0.5000 0.5000 1
Zn Zn3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1019535 | BaAl2(SiO4)2 | data_[Ba1Al2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3450]
_cell_length_b [5.3450]
_cell_length_c [7.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaAl2(SiO4)2]
_chemical_formula_sum '[Ba1 Al2 Si2 O8]'
_cell_volume [197.0244]
_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 0.0000 0.0000 0.0000 1
Al Al1 1 0.6667 0.3333 0.7031 1
Al Al2 1 0.3333 0.6667 0.2969 1
Si Si3 1 0.6667 0.3333 0.2865 1
Si Si4 1 0.3333 0.6667 0.7135 1
O O5 1 0.6667 0.3333 0.4874 1
O O6 1 0.3333 0.6667 0.5126 1
O O7 1 0.5624 0.9888 0.7904 1
O O8 1 0.4264 0.4376 0.7904 1
O O9 1 0.0112 0.5736 0.7904 1
O O10 1 0.4376 0.0112 0.2096 1
O O11 1 0.5736 0.5624 0.2096 1
O O12 1 0.9888 0.4264 0.2096 1
] |
mp_20 | mp-1208560 | TaTlCl6 | data_[Ta2Tl2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9661]
_cell_length_b [6.9661]
_cell_length_c [12.5199]
_cell_angle_alpha [79.4009]
_cell_angle_beta [79.4009]
_cell_angle_gamma [55.5274]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaTlCl6]
_chemical_formula_sum '[Ta2 Tl2 Cl12]'
_cell_volume [489.9259]
_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 0.5000 0.0000 0.5000 1
Ta Ta1 1 0.0000 0.5000 0.0000 1
Tl Tl2 1 0.8815 0.1185 0.7500 1
Tl Tl3 1 0.1185 0.8815 0.2500 1
Cl Cl4 1 0.4629 0.7003 0.6034 1
Cl Cl5 1 0.5371 0.2997 0.3966 1
Cl Cl6 1 0.2997 0.5371 0.8966 1
Cl Cl7 1 0.7003 0.4629 0.1034 1
Cl Cl8 1 0.3707 0.2008 0.6590 1
Cl Cl9 1 0.6293 0.7992 0.3410 1
Cl Cl10 1 0.7992 0.6293 0.8410 1
Cl Cl11 1 0.2008 0.3707 0.1590 1
Cl Cl12 1 0.7958 0.8941 0.0402 1
Cl Cl13 1 0.2042 0.1059 0.9598 1
Cl Cl14 1 0.1059 0.2042 0.4598 1
Cl Cl15 1 0.8941 0.7958 0.5402 1
] |
mp_20 | mp-1113369 | Cs2CuBiF6 | data_[Cs2Cu1Bi1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.5048]
_cell_length_b [6.5048]
_cell_length_c [6.5048]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2CuBiF6]
_chemical_formula_sum '[Cs2 Cu1 Bi1 F6]'
_cell_volume [194.6211]
_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 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Bi Bi3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7492 0.2508 0.2508 1
F F5 1 0.2508 0.2508 0.7492 1
F F6 1 0.2508 0.7492 0.7492 1
F F7 1 0.2508 0.7492 0.2508 1
F F8 1 0.7492 0.2508 0.7492 1
F F9 1 0.7492 0.7492 0.2508 1
] |
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