ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1222805 | mp-1222805 | LaMnFeSi2 | # generated using pymatgen
data_LaMnFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91695329
_cell_length_b 5.91695329
_cell_length_c 5.91695329
_cell_angle_alpha 140.25158794
_cell_angle_beta 140.25158794
_cell_angle_gamma 57.47149682
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnFeSi2
_chemical_formula_sum 'La1 Mn1 Fe1 Si2'
_cell_volume 83.96994569
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.63126300 0.63126300 0.00000000 1
Si Si4 1 0.36873700 0.36873700 0.00000000 1
| # generated using pymatgen
data_LaMnFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02301000
_cell_length_b 4.02301000
_cell_length_c 10.37651801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnFeSi2
_chemical_formula_sum 'La2 Mn2 Fe2 Si4'
_cell_volume 167.93989179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.86873700 1.0
Si Si7 1 0.00000000 0.00000000 0.63126300 1.0
Si Si8 1 0.00000000 0.00000000 0.36873700 1.0
Si Si9 1 0.50000000 0.50000000 0.13126300 1.0
| [
[
0,
0,
0
],
[
0.5750623198133592,
2.8132232983847123,
1.5908294208514269
],
[
2.713957189999134,
0.9377410994615707,
1.5908294210428908
],
[
2.0762363228227647,
2.367845038677638,
-0.17333609978399783
],
[
1.2127831869897292,
1.383119359168644... | [
[
3.7834046250920217,
0,
-1.367647223861377
],
[
-0.49438511527952833,
3.7509643978462828,
-1.3676472242443063
],
[
0,
0,
5.91695329
]
] | [
57,
25,
26,
14,
14
] | [
1,
1,
1
] | -0.542623 | 0 | 0.00888 | 119 | 119 | [
"Fe",
"La",
"Mn",
"Si"
] |
mp-1216694 | mp-1216694 | TmAlFe | # generated using pymatgen
data_TmAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26674389
_cell_length_b 5.34453940
_cell_length_c 8.60749500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.49529240
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlFe
_chemical_formula_sum 'Tm4 Al4 Fe4'
_cell_volume 208.77123882
_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
Tm Tm0 1 0.66678400 0.33339700 0.55361100 1
Tm Tm1 1 0.33774100 0.66887000 0.42605300 1
Tm Tm2 1 0.33774100 0.66887000 0.07394700 1
Tm Tm3 1 0.66678400 0.33339700 0.94638900 1
Al Al4 1 0.98919100 0.99461300 0.48471700 1
Al Al5 1 0.98919100 0.99461300 0.01528300 1
Al Al6 1 0.17513000 0.34027400 0.75000000 1
Al Al7 1 0.17508300 0.83484900 0.75000000 1
Fe Fe8 1 0.66673000 0.83339400 0.75000000 1
Fe Fe9 1 0.82445500 0.64451500 0.25000000 1
Fe Fe10 1 0.82444500 0.17986500 0.25000000 1
Fe Fe11 1 0.34672500 0.17334300 0.25000000 1
| # generated using pymatgen
data_TmAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34453940
_cell_length_b 9.07639950
_cell_length_c 8.60749500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAlFe
_chemical_formula_sum 'Tm8 Al8 Fe8'
_cell_volume 417.54247897
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.66661300 0.19638900 1.0
Tm Tm1 1 0.00000000 0.33113450 0.32394700 1.0
Tm Tm2 1 0.00000000 0.33113450 0.67605300 1.0
Tm Tm3 1 0.00000000 0.66661300 0.80361100 1.0
Tm Tm4 1 0.50000000 0.16661300 0.19638900 1.0
Tm Tm5 1 0.50000000 0.83113450 0.32394700 1.0
Tm Tm6 1 0.50000000 0.83113450 0.67605300 1.0
Tm Tm7 1 0.50000000 0.16661300 0.80361100 1.0
Al Al8 1 0.00000000 0.00540950 0.26528300 1.0
Al Al9 1 0.00000000 0.00540950 0.73471700 1.0
Al Al10 1 0.24729600 0.41244000 0.00000000 1.0
Al Al11 1 0.75270400 0.41244000 0.00000000 1.0
Al Al12 1 0.50000000 0.50540950 0.26528300 1.0
Al Al13 1 0.50000000 0.50540950 0.73471700 1.0
Al Al14 1 0.74729600 0.91244000 0.00000000 1.0
Al Al15 1 0.25270400 0.91244000 0.00000000 1.0
Fe Fe16 1 0.00000000 0.16667167 0.00000000 1.0
Fe Fe17 1 0.76771750 0.58777750 0.50000000 1.0
Fe Fe18 1 0.23228250 0.58777750 0.50000000 1.0
Fe Fe19 1 0.00000000 0.82664250 0.50000000 1.0
Fe Fe20 1 0.50000000 0.66667167 0.00000000 1.0
Fe Fe21 1 0.26771750 0.08777750 0.50000000 1.0
Fe Fe22 1 0.73228250 0.08777750 0.50000000 1.0
Fe Fe23 1 0.50000000 0.32664250 0.50000000 1.0
| [
[
0.0527234584947376,
3.0701643172942896,
4.765203914445
],
[
2.676513277699096,
1.525053427132895,
3.667249067235001
],
[
2.676513277699096,
1.525053427132895,
0.636498432765001
],
[
0.0527234584947376,
3.0701643172942896,
8.146038585555
],
[
5.22... | [
[
5.266305482083496,
0,
1.491822927782042e-15
],
[
-2.5547761449528488,
4.605617228128298,
3.2249505234086897e-16
],
[
0,
0,
8.607495
]
] | [
69,
69,
69,
69,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.332994 | 0 | 0 | 38 | 38 | [
"Al",
"Fe",
"Tm"
] |
mp-1429 | mp-1429 | SmCo5 | # generated using pymatgen
data_SmCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96798097
_cell_length_b 4.96798097
_cell_length_c 3.96287000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001285
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCo5
_chemical_formula_sum 'Sm1 Co5'
_cell_volume 84.70328381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.66666700 0.33333300 0.00000000 1
Co Co2 1 0.33333300 0.66666700 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_SmCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96798097
_cell_length_b 4.96798097
_cell_length_c 3.96287000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCo5
_chemical_formula_sum 'Sm1 Co5'
_cell_volume 84.70329494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.66666667 0.33333333 0.00000000 1.0
Co Co2 1 0.33333333 0.66666667 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
5.490674376481793e-16,
1.434132389480353,
2.483990806639788
],
[
3.962870000000001,
2.868264778960706,
6.432795762017695e-7
],
[
1.981435000000001,
2.1511985842205292,
3.7259862099596828
],
[
1.9814350000000005,
2.151198584220529... | [
[
3.96287,
0,
2.4265580304685356e-16
],
[
1.6472023129445375e-15,
4.3023971684410585,
-2.4839895200806352
],
[
0,
0,
4.96798097
]
] | [
62,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.066192 | 0 | 0.016111 | 191 | 191 | [
"Sm",
"Co"
] |
mp-1225050 | mp-1225050 | Er2BPt6 | # generated using pymatgen
data_Er2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30117600
_cell_length_b 4.30117600
_cell_length_c 8.09543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2BPt6
_chemical_formula_sum 'Er2 B1 Pt6'
_cell_volume 149.76653384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.99062200 1
Er Er1 1 0.00000000 0.00000000 0.50937800 1
B B2 1 0.50000000 0.50000000 0.25000000 1
Pt Pt3 1 0.50000000 0.50000000 0.98881100 1
Pt Pt4 1 0.50000000 0.50000000 0.51118900 1
Pt Pt5 1 0.50000000 0.00000000 0.25000000 1
Pt Pt6 1 0.50000000 0.00000000 0.75000000 1
Pt Pt7 1 0.00000000 0.50000000 0.25000000 1
Pt Pt8 1 0.00000000 0.50000000 0.75000000 1
| # generated using pymatgen
data_Er2BPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30117600
_cell_length_b 4.30117600
_cell_length_c 8.09543800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2BPt6
_chemical_formula_sum 'Er2 B1 Pt6'
_cell_volume 149.76653384
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.74062200 1.0
Er Er1 1 0.00000000 0.00000000 0.25937800 1.0
B B2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.73881100 1.0
Pt Pt4 1 0.50000000 0.50000000 0.26118900 1.0
Pt Pt5 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt6 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
8.019518982435999
],
[
0,
0,
4.123638017564
],
[
2.150588,
2.150588,
2.0238595000000004
],
[
2.150588,
2.150588,
8.004858144218
],
[
2.150588,
2.150588,
4.138298855782
],
[
2.150588,
0,
2.0238595
],
[
2.15058... | [
[
4.301176,
0,
2.633710710484708e-16
],
[
-2.633710710484708e-16,
4.301176,
2.633710710484708e-16
],
[
0,
0,
8.095438
]
] | [
68,
68,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.951415 | 0 | 0 | 123 | 123 | [
"B",
"Er",
"Pt"
] |
mp-19133 | mp-19133 | YVO4 | # generated using pymatgen
data_YVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02160848
_cell_length_b 6.02160848
_cell_length_c 6.02160848
_cell_angle_alpha 106.23201590
_cell_angle_beta 106.23201590
_cell_angle_gamma 116.16417121
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVO4
_chemical_formula_sum 'Y2 V2 O8'
_cell_volume 166.34021006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.25000000 0.75000000 0.50000000 1
V V2 1 0.50000000 0.50000000 0.00000000 1
V V3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.75918400 0.07457500 0.68460900 1
O O5 1 0.32457500 0.50918400 0.18460900 1
O O6 1 0.32457500 0.13996600 0.81539100 1
O O7 1 0.38996600 0.07457500 0.31539100 1
O O8 1 0.92542500 0.61003400 0.68460900 1
O O9 1 0.86003400 0.67542500 0.18460900 1
O O10 1 0.49081600 0.67542500 0.81539100 1
O O11 1 0.92542500 0.24081600 0.31539100 1
| # generated using pymatgen
data_YVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22830000
_cell_length_b 7.22830000
_cell_length_c 6.36729400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YVO4
_chemical_formula_sum 'Y4 V4 O16'
_cell_volume 332.68042044
_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 0.50000000 0.00000000 0.25000000 1.0
Y Y1 1 0.00000000 0.00000000 0.00000000 1.0
Y Y2 1 0.00000000 0.50000000 0.75000000 1.0
Y Y3 1 0.50000000 0.50000000 0.50000000 1.0
V V4 1 0.50000000 0.00000000 0.75000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 0.00000000 0.50000000 0.25000000 1.0
V V7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.50000000 0.68460900 0.17542500 1.0
O O9 1 0.68460900 0.00000000 0.92542500 1.0
O O10 1 0.81539100 0.50000000 0.42542500 1.0
O O11 1 0.50000000 0.31539100 0.17542500 1.0
O O12 1 0.68460900 0.50000000 0.82457500 1.0
O O13 1 0.50000000 0.18460900 0.57457500 1.0
O O14 1 0.00000000 0.31539100 0.07457500 1.0
O O15 1 0.31539100 0.50000000 0.82457500 1.0
O O16 1 0.00000000 0.18460900 0.67542500 1.0
O O17 1 0.18460900 0.50000000 0.42542500 1.0
O O18 1 0.31539100 0.00000000 0.92542500 1.0
O O19 1 0.00000000 0.81539100 0.67542500 1.0
O O20 1 0.18460900 0.00000000 0.32457500 1.0
O O21 1 0.00000000 0.68460900 0.07457500 1.0
O O22 1 0.50000000 0.81539100 0.57457500 1.0
O O23 1 0.81539100 0.00000000 0.32457500 1.0
| [
[
0,
0,
0
],
[
3.522312315358665,
1.1944795798120968,
1.3275981227915352
],
[
1.2630516731251138,
2.3889591596241937,
-1.6832061169727468
],
[
-0.9962089691084368,
3.5834387394362905,
1.327598123262971
],
[
-1.620397691720632,
4.421605060590439... | [
[
5.781572957592215,
0,
-1.6832061174441826
],
[
-3.2554696113419874,
4.777918319248387,
-1.6832061165013121
],
[
0,
0,
6.02160848
]
] | [
39,
39,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.191224 | 2.9772 | 0 | 141 | 141 | [
"Y",
"V",
"O"
] |
mp-1106082 | mp-1106082 | LiCeSi2 | # generated using pymatgen
data_LiCeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87028200
_cell_length_b 7.66708600
_cell_length_c 10.48034300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCeSi2
_chemical_formula_sum 'Li4 Ce4 Si8'
_cell_volume 310.99144426
_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 0.25000000 0.99450600 0.39029400 1
Li Li1 1 0.25000000 0.49450600 0.10970600 1
Li Li2 1 0.75000000 0.00549400 0.60970600 1
Li Li3 1 0.75000000 0.50549400 0.89029400 1
Ce Ce4 1 0.25000000 0.13824700 0.86400300 1
Ce Ce5 1 0.25000000 0.63824700 0.63599700 1
Ce Ce6 1 0.75000000 0.86175300 0.13599700 1
Ce Ce7 1 0.75000000 0.36175300 0.36400300 1
Si Si8 1 0.25000000 0.23106300 0.56951300 1
Si Si9 1 0.25000000 0.73106300 0.93048700 1
Si Si10 1 0.75000000 0.76893700 0.43048700 1
Si Si11 1 0.75000000 0.26893700 0.06951300 1
Si Si12 1 0.25000000 0.66350000 0.32094600 1
Si Si13 1 0.25000000 0.16350000 0.17905400 1
Si Si14 1 0.75000000 0.33650000 0.67905400 1
Si Si15 1 0.75000000 0.83650000 0.82094600 1
| # generated using pymatgen
data_LiCeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87028200
_cell_length_b 7.66708600
_cell_length_c 10.48034300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCeSi2
_chemical_formula_sum 'Li4 Ce4 Si8'
_cell_volume 310.99144426
_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 0.25000000 0.49450600 0.89029400 1.0
Li Li1 1 0.25000000 0.99450600 0.60970600 1.0
Li Li2 1 0.75000000 0.50549400 0.10970600 1.0
Li Li3 1 0.75000000 0.00549400 0.39029400 1.0
Ce Ce4 1 0.25000000 0.63824700 0.36400300 1.0
Ce Ce5 1 0.25000000 0.13824700 0.13599700 1.0
Ce Ce6 1 0.75000000 0.36175300 0.63599700 1.0
Ce Ce7 1 0.75000000 0.86175300 0.86400300 1.0
Si Si8 1 0.25000000 0.73106300 0.06951300 1.0
Si Si9 1 0.25000000 0.23106300 0.43048700 1.0
Si Si10 1 0.75000000 0.26893700 0.93048700 1.0
Si Si11 1 0.75000000 0.76893700 0.56951300 1.0
Si Si12 1 0.25000000 0.16350000 0.82094600 1.0
Si Si13 1 0.25000000 0.66350000 0.67905400 1.0
Si Si14 1 0.75000000 0.83650000 0.17905400 1.0
Si Si15 1 0.75000000 0.33650000 0.32094600 1.0
| [
[
0.9675704999999996,
7.6249630295160005,
4.090414990842
],
[
0.9675704999999998,
3.7914200295160003,
1.1497565091580002
],
[
2.9027115,
0.042122970484,
6.389928009158
],
[
2.9027114999999997,
3.875665970484,
9.330586490842
],
[
0.9675704999999999,... | [
[
3.870282,
0,
2.369864231548808e-16
],
[
-4.694736164343742e-16,
7.667086,
4.694736164343742e-16
],
[
0,
0,
10.480343
]
] | [
3,
3,
3,
3,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.548998 | 0 | 0 | 62 | 62 | [
"Ce",
"Li",
"Si"
] |
mp-976064 | mp-976064 | Ho6CoTe2 | # generated using pymatgen
data_Ho6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37208226
_cell_length_b 8.37208226
_cell_length_c 3.92528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000209
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6CoTe2
_chemical_formula_sum 'Ho6 Co1 Te2'
_cell_volume 238.26968541
_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 0.23617400 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.23617400 0.00000000 1
Ho Ho2 1 0.76382600 0.76382600 0.00000000 1
Ho Ho3 1 0.60162000 0.00000000 0.50000000 1
Ho Ho4 1 0.00000000 0.60162000 0.50000000 1
Ho Ho5 1 0.39838000 0.39838000 0.50000000 1
Co Co6 1 0.00000000 0.00000000 0.50000000 1
Te Te7 1 0.33333300 0.66666700 0.00000000 1
Te Te8 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_Ho6CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37208226
_cell_length_b 8.37208226
_cell_length_c 3.92528500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho6CoTe2
_chemical_formula_sum 'Ho6 Co1 Te2'
_cell_volume 238.26969017
_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 0.23617400 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.23617400 0.00000000 1.0
Ho Ho2 1 0.76382600 0.76382600 0.00000000 1.0
Ho Ho3 1 0.60162000 0.00000000 0.50000000 1.0
Ho Ho4 1 0.00000000 0.60162000 0.50000000 1.0
Ho Ho5 1 0.39838000 0.39838000 0.50000000 1.0
Co Co6 1 0.00000000 0.00000000 0.50000000 1.0
Te Te7 1 0.33333333 0.66666667 0.00000000 1.0
Te Te8 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
3.9252850000000024,
5.538071350192966,
3.197407254177721
],
[
2.7758791431259077e-15,
7.250435767037212,
-2.2087727098498497
],
[
3.9252850000000006,
1.7123644168442473,
-0.9886340153740502
],
[
1.9626425000000012,
2.888428600872284,
1.6676351707317116
... | [
[
3.925285,
0,
2.403543855495559e-16
],
[
2.7758791431259077e-15,
7.250435767037212,
-4.18604086552309
],
[
0,
0,
8.37208226
]
] | [
67,
67,
67,
67,
67,
67,
27,
52,
52
] | [
1,
1,
1
] | -0.749342 | 0 | 0 | 189 | 189 | [
"Co",
"Ho",
"Te"
] |
mp-1079168 | mp-1079168 | ThGaPt | # generated using pymatgen
data_ThGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38240092
_cell_length_b 7.38240092
_cell_length_c 4.10363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000822
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGaPt
_chemical_formula_sum 'Th3 Ga3 Pt3'
_cell_volume 193.68432248
_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
Th Th0 1 0.41197500 0.41197500 0.50000000 1
Th Th1 1 0.58802500 0.00000000 0.50000000 1
Th Th2 1 0.00000000 0.58802500 0.50000000 1
Ga Ga3 1 0.75676300 0.75676300 0.00000000 1
Ga Ga4 1 0.24323700 0.00000000 0.00000000 1
Ga Ga5 1 0.00000000 0.24323700 0.00000000 1
Pt Pt6 1 0.66666700 0.33333300 0.00000000 1
Pt Pt7 1 0.33333300 0.66666700 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_ThGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38240092
_cell_length_b 7.38240092
_cell_length_c 4.10363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGaPt
_chemical_formula_sum 'Th3 Ga3 Pt3'
_cell_volume 193.68433867
_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
Th Th0 1 0.41197500 0.41197500 0.50000000 1.0
Th Th1 1 0.58802500 0.00000000 0.50000000 1.0
Th Th2 1 0.00000000 0.58802500 0.50000000 1.0
Ga Ga3 1 0.75676300 0.75676300 0.00000000 1.0
Ga Ga4 1 0.24323700 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.24323700 0.00000000 1.0
Pt Pt6 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt7 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
2.051817000000001,
3.7594474040059724,
-2.1705176111383544
],
[
2.0518170000000002,
2.633898804073568,
1.5206826873836117
],
[
2.0518169999999993,
3.2213727721427704e-16,
4.341036300983
],
[
4.1036340000000004,
1.5550983516146437,
-0.8978363031851697
]... | [
[
4.103634,
0,
2.5127511214861247e-16
],
[
2.4477365173656633e-15,
6.393346208079541,
-3.6911995427717432
],
[
0,
0,
7.38240092
]
] | [
90,
90,
90,
31,
31,
31,
78,
78,
78
] | [
1,
1,
1
] | -1.061452 | 0 | 0 | 189 | 189 | [
"Ga",
"Pt",
"Th"
] |
mp-18655 | mp-18655 | Ba(SiRh)2 | # generated using pymatgen
data_Ba(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77461100
_cell_length_b 7.74913000
_cell_length_c 7.98333938
_cell_angle_alpha 88.70521669
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(SiRh)2
_chemical_formula_sum 'Ba4 Si8 Rh8'
_cell_volume 418.99708292
_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
Ba Ba0 1 0.38285600 0.00283700 0.23715600 1
Ba Ba1 1 0.88285600 0.49716300 0.76284400 1
Ba Ba2 1 0.61714400 0.99716300 0.76284400 1
Ba Ba3 1 0.11714400 0.50283700 0.23715600 1
Si Si4 1 0.42172000 0.37242600 0.92525600 1
Si Si5 1 0.92172000 0.12757400 0.07474400 1
Si Si6 1 0.57828000 0.62757400 0.07474400 1
Si Si7 1 0.07828000 0.87242600 0.92525600 1
Si Si8 1 0.64974200 0.31463200 0.43561400 1
Si Si9 1 0.14974200 0.18536800 0.56438600 1
Si Si10 1 0.35025800 0.68536800 0.56438600 1
Si Si11 1 0.85025800 0.81463200 0.43561400 1
Rh Rh12 1 0.10381600 0.88638800 0.62153700 1
Rh Rh13 1 0.60381600 0.61361200 0.37846300 1
Rh Rh14 1 0.89618400 0.11361200 0.37846300 1
Rh Rh15 1 0.39618400 0.38638800 0.62153700 1
Rh Rh16 1 0.83200600 0.82870000 0.13827900 1
Rh Rh17 1 0.33200600 0.67130000 0.86172100 1
Rh Rh18 1 0.16799400 0.17130000 0.86172100 1
Rh Rh19 1 0.66799400 0.32870000 0.13827900 1
| # generated using pymatgen
data_Ba(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74913000
_cell_length_b 6.77461100
_cell_length_c 7.98333938
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.29478331
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(SiRh)2
_chemical_formula_sum 'Ba4 Si8 Rh8'
_cell_volume 418.99708295
_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
Ba Ba0 1 0.99716300 0.38285600 0.23715600 1.0
Ba Ba1 1 0.50283700 0.88285600 0.76284400 1.0
Ba Ba2 1 0.00283700 0.61714400 0.76284400 1.0
Ba Ba3 1 0.49716300 0.11714400 0.23715600 1.0
Si Si4 1 0.62757400 0.42172000 0.92525600 1.0
Si Si5 1 0.87242600 0.92172000 0.07474400 1.0
Si Si6 1 0.37242600 0.57828000 0.07474400 1.0
Si Si7 1 0.12757400 0.07828000 0.92525600 1.0
Si Si8 1 0.68536800 0.64974200 0.43561400 1.0
Si Si9 1 0.81463200 0.14974200 0.56438600 1.0
Si Si10 1 0.31463200 0.35025800 0.56438600 1.0
Si Si11 1 0.18536800 0.85025800 0.43561400 1.0
Rh Rh12 1 0.11361200 0.10381600 0.62153700 1.0
Rh Rh13 1 0.38638800 0.60381600 0.37846300 1.0
Rh Rh14 1 0.88638800 0.89618400 0.37846300 1.0
Rh Rh15 1 0.61361200 0.39618400 0.62153700 1.0
Rh Rh16 1 0.17130000 0.83200600 0.13827900 1.0
Rh Rh17 1 0.32870000 0.33200600 0.86172100 1.0
Rh Rh18 1 0.82870000 0.16799400 0.86172100 1.0
Rh Rh19 1 0.67130000 0.66799400 0.13827900 1.0
| [
[
4.180910530984,
7.725172752445988,
1.718691865551252
],
[
0.7936050309840007,
3.895554379095176,
6.0019949163499
],
[
2.593700469016,
0.02197866858145469,
6.089545782382849
],
[
5.981005969016,
3.851597041932267,
1.8062427315842018
],
[
3.9176220... | [
[
6.774611,
0,
4.1482528383092247e-16
],
[
-4.743762095135563e-16,
7.747151421027443,
-0.17510173206589916
],
[
0,
0,
7.98333938
]
] | [
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.841703 | 0 | 0 | 14 | 14 | [
"Ba",
"Rh",
"Si"
] |
mp-656615 | mp-656615 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232200
_cell_length_b 8.33113865
_cell_length_c 12.01814372
_cell_angle_alpha 108.37213441
_cell_angle_beta 107.90948907
_cell_angle_gamma 94.36125796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb8
_cell_volume 719.91093333
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42854900 0.71240000 0.87037300 1
Rb Rb1 1 0.06055200 0.83296500 0.13131300 1
Rb Rb2 1 0.31025200 0.10584500 0.62178000 1
Rb Rb3 1 0.56066600 0.29952400 0.12574700 1
Rb Rb4 1 0.68786200 0.89359600 0.38290300 1
Rb Rb5 1 0.17947600 0.47227000 0.36947300 1
Rb Rb6 1 0.93451600 0.15994900 0.87011900 1
Rb Rb7 1 0.80799600 0.51521600 0.62664600 1
| # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232200
_cell_length_b 8.33113865
_cell_length_c 12.01814372
_cell_angle_alpha 108.37213441
_cell_angle_beta 107.90948907
_cell_angle_gamma 94.36125796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb8
_cell_volume 719.91093356
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42854900 0.71240000 0.87037300 1.0
Rb Rb1 1 0.06055200 0.83296500 0.13131300 1.0
Rb Rb2 1 0.31025200 0.10584500 0.62178000 1.0
Rb Rb3 1 0.56066600 0.29952400 0.12574700 1.0
Rb Rb4 1 0.68786200 0.89359600 0.38290300 1.0
Rb Rb5 1 0.17947600 0.47227000 0.36947300 1.0
Rb Rb6 1 0.93451600 0.15994900 0.87011900 1.0
Rb Rb7 1 0.80799600 0.51521600 0.62664600 1.0
| [
[
2.2291971699272186,
5.5282982483088325,
7.520515759502003
],
[
-0.794040828603677,
6.463895213928363,
-0.7601763618849635
],
[
2.234612312960822,
0.8213682314602025,
6.420734606914641
],
[
3.874304300977094,
2.3243374572241082,
-0.6739336929097536
],
... | [
[
7.719227170076348,
0,
-2.49465431040838
],
[
-1.5144159384921816,
7.760104222780505,
-2.625870907403643
],
[
0,
0,
12.01814372
]
] | [
37,
37,
37,
37,
37,
37,
37,
37
] | [
1,
1,
1
] | 0.022943 | 0 | 0.022943 | 1 | 1 | [
"Rb"
] |
mp-7898 | mp-7898 | Rb3As | # generated using pymatgen
data_Rb3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18257834
_cell_length_b 6.18257834
_cell_length_c 10.89138800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3As
_chemical_formula_sum 'Rb6 As2'
_cell_volume 360.53970711
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.57827500 1
Rb Rb1 1 0.66666700 0.33333300 0.07827500 1
Rb Rb2 1 0.66666700 0.33333300 0.42172500 1
Rb Rb3 1 0.33333300 0.66666700 0.92172500 1
Rb Rb4 1 0.00000000 0.00000000 0.75000000 1
Rb Rb5 1 0.00000000 0.00000000 0.25000000 1
As As6 1 0.66666700 0.33333300 0.75000000 1
As As7 1 0.33333300 0.66666700 0.25000000 1
| # generated using pymatgen
data_Rb3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18257834
_cell_length_b 6.18257834
_cell_length_c 10.89138800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3As
_chemical_formula_sum 'Rb6 As2'
_cell_volume 360.53972043
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.57827500 1.0
Rb Rb1 1 0.66666667 0.33333333 0.07827500 1.0
Rb Rb2 1 0.66666667 0.33333333 0.42172500 1.0
Rb Rb3 1 0.33333333 0.66666667 0.92172500 1.0
Rb Rb4 1 0.00000000 0.00000000 0.75000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.25000000 1.0
As As6 1 0.66666667 0.33333333 0.75000000 1.0
As As7 1 0.33333333 0.66666667 0.25000000 1.0
| [
[
3.0912890008561518,
1.7847566669942223,
4.593170604300001
],
[
-1.608211527070312e-15,
3.569513333988445,
10.0388646043
],
[
-1.608211527070312e-15,
3.569513333988445,
6.298217395700002
],
[
3.0912890008561518,
1.7847566669942223,
0.852523395700001
],
... | [
[
6.182578001712304,
0,
1.7513818078221889e-15
],
[
-3.091289000856153,
5.354270000982666,
3.785737387279378e-16
],
[
0,
0,
10.891388
]
] | [
37,
37,
37,
37,
37,
37,
33,
33
] | [
1,
1,
1
] | -0.248842 | 0 | 0 | 194 | 194 | [
"Rb",
"As"
] |
mp-258 | mp-258 | ZrV2 | # generated using pymatgen
data_ZrV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20454208
_cell_length_b 5.20454208
_cell_length_c 5.20454208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrV2
_chemical_formula_sum 'Zr2 V4'
_cell_volume 99.68563410
_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 0.25000000 0.25000000 0.25000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.62500000 0.62500000 0.12500000 1
V V3 1 0.62500000 0.12500000 0.62500000 1
V V4 1 0.12500000 0.62500000 0.62500000 1
V V5 1 0.62500000 0.62500000 0.62500000 1
| # generated using pymatgen
data_ZrV2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36033400
_cell_length_b 7.36033400
_cell_length_c 7.36033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrV2
_chemical_formula_sum 'Zr8 V16'
_cell_volume 398.74253567
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.75000000 1.0
Zr Zr1 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr2 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr4 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr6 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr7 1 0.00000000 0.50000000 0.00000000 1.0
V V8 1 0.12500000 0.87500000 0.87500000 1.0
V V9 1 0.37500000 0.37500000 0.12500000 1.0
V V10 1 0.37500000 0.62500000 0.87500000 1.0
V V11 1 0.12500000 0.12500000 0.12500000 1.0
V V12 1 0.12500000 0.37500000 0.37500000 1.0
V V13 1 0.37500000 0.87500000 0.62500000 1.0
V V14 1 0.37500000 0.12500000 0.37500000 1.0
V V15 1 0.12500000 0.62500000 0.62500000 1.0
V V16 1 0.62500000 0.87500000 0.37500000 1.0
V V17 1 0.87500000 0.37500000 0.62500000 1.0
V V18 1 0.87500000 0.62500000 0.37500000 1.0
V V19 1 0.62500000 0.12500000 0.62500000 1.0
V V20 1 0.62500000 0.37500000 0.87500000 1.0
V V21 1 0.87500000 0.87500000 0.12500000 1.0
V V22 1 0.87500000 0.12500000 0.87500000 1.0
V V23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.507265656345102,
3.1871181102108572,
7.806813119999999
],
[
0,
0,
0
],
[
3.0048437708967355,
3.718304461912667,
5.2045420799999995
],
[
2.2536328281725515,
1.593559055105428,
3.9034065599999996
],
[
2.253632828172551,
1.593559055105429,
... | [
[
4.507265656345102,
0,
2.6022710399999993
],
[
1.5024218854483666,
4.249490813614476,
2.6022710399999993
],
[
0,
0,
5.2045420799999995
]
] | [
40,
40,
23,
23,
23,
23
] | [
1,
1,
1
] | 0.04886 | 0 | 0.04886 | 227 | 227 | [
"Zr",
"V"
] |
mp-11944 | mp-11944 | LiYbGe2 | # generated using pymatgen
data_LiYbGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91768900
_cell_length_b 7.96165600
_cell_length_c 10.61510100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbGe2
_chemical_formula_sum 'Li4 Yb4 Ge8'
_cell_volume 331.09871631
_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 0.25000000 0.48930800 0.39111900 1
Li Li1 1 0.75000000 0.51069200 0.60888100 1
Li Li2 1 0.25000000 0.98930800 0.10888100 1
Li Li3 1 0.75000000 0.01069200 0.89111900 1
Yb Yb4 1 0.25000000 0.13463000 0.63667900 1
Yb Yb5 1 0.75000000 0.86537000 0.36332100 1
Yb Yb6 1 0.25000000 0.63463000 0.86332100 1
Yb Yb7 1 0.75000000 0.36537000 0.13667900 1
Ge Ge8 1 0.75000000 0.34503200 0.81985200 1
Ge Ge9 1 0.25000000 0.65496800 0.18014800 1
Ge Ge10 1 0.75000000 0.84503200 0.68014800 1
Ge Ge11 1 0.25000000 0.15496800 0.31985200 1
Ge Ge12 1 0.75000000 0.26692400 0.43952800 1
Ge Ge13 1 0.25000000 0.73307600 0.56047200 1
Ge Ge14 1 0.75000000 0.76692400 0.06047200 1
Ge Ge15 1 0.25000000 0.23307600 0.93952800 1
| # generated using pymatgen
data_LiYbGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91768900
_cell_length_b 7.96165600
_cell_length_c 10.61510100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYbGe2
_chemical_formula_sum 'Li4 Yb4 Ge8'
_cell_volume 331.09871631
_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 0.25000000 0.98930800 0.89111900 1.0
Li Li1 1 0.75000000 0.01069200 0.10888100 1.0
Li Li2 1 0.25000000 0.48930800 0.60888100 1.0
Li Li3 1 0.75000000 0.51069200 0.39111900 1.0
Yb Yb4 1 0.25000000 0.63463000 0.13667900 1.0
Yb Yb5 1 0.75000000 0.36537000 0.86332100 1.0
Yb Yb6 1 0.25000000 0.13463000 0.36332100 1.0
Yb Yb7 1 0.75000000 0.86537000 0.63667900 1.0
Ge Ge8 1 0.75000000 0.84503200 0.31985200 1.0
Ge Ge9 1 0.25000000 0.15496800 0.68014800 1.0
Ge Ge10 1 0.75000000 0.34503200 0.18014800 1.0
Ge Ge11 1 0.25000000 0.65496800 0.81985200 1.0
Ge Ge12 1 0.75000000 0.76692400 0.93952800 1.0
Ge Ge13 1 0.25000000 0.23307600 0.06047200 1.0
Ge Ge14 1 0.75000000 0.26692400 0.56047200 1.0
Ge Ge15 1 0.25000000 0.73307600 0.43952800 1.0
| [
[
0.9794222499999998,
3.895701974048,
4.1517676880189995
],
[
2.93826675,
4.065954025952,
6.463333311981
],
[
0.9794222499999996,
7.876529974047999,
1.1557828119810005
],
[
2.9382667500000004,
0.085126025952,
9.459318188019
],
[
0.9794222499999999,... | [
[
3.917689,
0,
2.398892646952398e-16
],
[
-4.87510826815616e-16,
7.961656,
4.87510826815616e-16
],
[
0,
0,
10.615101
]
] | [
3,
3,
3,
3,
70,
70,
70,
70,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.556661 | 0 | 0 | 62 | 62 | [
"Ge",
"Li",
"Yb"
] |
mp-13356 | mp-13356 | Ba2SrTeO6 | # generated using pymatgen
data_Ba2SrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11840606
_cell_length_b 6.11840606
_cell_length_c 6.11840603
_cell_angle_alpha 60.76419607
_cell_angle_beta 60.76419607
_cell_angle_gamma 60.76419518
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrTeO6
_chemical_formula_sum 'Ba2 Sr1 Te1 O6'
_cell_volume 164.74931149
_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 0.25206000 0.25206000 0.25206000 1
Ba Ba1 1 0.74794000 0.74794000 0.74794000 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.32844100 0.71750600 0.22634000 1
O O5 1 0.71750600 0.22634000 0.32844100 1
O O6 1 0.22634000 0.32844100 0.71750600 1
O O7 1 0.67155900 0.28249400 0.77366000 1
O O8 1 0.77366000 0.67155900 0.28249400 1
O O9 1 0.28249400 0.77366000 0.67155900 1
| # generated using pymatgen
data_Ba2SrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18894204
_cell_length_b 6.18894204
_cell_length_c 14.89983296
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SrTeO6
_chemical_formula_sum 'Ba6 Sr3 Te3 O18'
_cell_volume 494.24793341
_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
Ba Ba0 1 0.33333333 0.66666667 0.91872667 1.0
Ba Ba1 1 0.33333333 0.66666667 0.41460667 1.0
Ba Ba2 1 0.00000000 0.00000000 0.25206000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.74794000 1.0
Ba Ba4 1 0.66666667 0.33333333 0.58539333 1.0
Ba Ba5 1 0.66666667 0.33333333 0.08127333 1.0
Sr Sr6 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr7 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr8 1 0.33333333 0.66666667 0.66666667 1.0
Te Te9 1 0.33333333 0.66666667 0.16666667 1.0
Te Te10 1 1.00000000 0.00000000 0.50000000 1.0
Te Te11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.23767867 0.86442233 0.09076233 1.0
O O13 1 0.62674367 0.76232133 0.09076233 1.0
O O14 1 0.13557767 0.37325633 0.09076233 1.0
O O15 1 0.42898800 0.46891100 0.24257100 1.0
O O16 1 0.53108900 0.96007700 0.24257100 1.0
O O17 1 0.03992300 0.57101200 0.24257100 1.0
O O18 1 0.90434533 0.19775567 0.42409567 1.0
O O19 1 0.29341033 0.09565467 0.42409567 1.0
O O20 1 0.80224433 0.70658967 0.42409567 1.0
O O21 1 0.09565467 0.80224433 0.57590433 1.0
O O22 1 0.19775567 0.29341033 0.57590433 1.0
O O23 1 0.70658967 0.90434533 0.57590433 1.0
O O24 1 0.57101200 0.53108900 0.75742900 1.0
O O25 1 0.96007700 0.42898800 0.75742900 1.0
O O26 1 0.46891100 0.03992300 0.75742900 1.0
O O27 1 0.76232133 0.13557767 0.90923767 1.0
O O28 1 0.86442233 0.62674367 0.90923767 1.0
O O29 1 0.37325633 0.23767867 0.90923767 1.0
| [
[
5.303622087244667,
3.7721598333955444,
9.046279597523721
],
[
1.7873505673060541,
1.2712391469979953,
3.0486472649568523
],
[
0,
0,
0
],
[
3.545486327275361,
2.5216994901967698,
6.047463431240287
],
[
2.6847785811833424,
3.386939975874105,
... | [
[
5.3390254166632465,
0,
2.988260416240287
],
[
1.7519472378874754,
5.0433989803935395,
2.988260416240287
],
[
0,
0,
6.11840603
]
] | [
56,
56,
38,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.730772 | 3.1474 | 0 | 148 | 148 | [
"Ba",
"O",
"Sr",
"Te"
] |
mp-1185338 | mp-1185338 | LiCu3 | # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12412352
_cell_length_b 5.12412352
_cell_length_c 4.19873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999378
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3
_chemical_formula_sum 'Li2 Cu6'
_cell_volume 95.47472313
_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 0.66666700 0.33333300 0.25000000 1
Li Li1 1 0.33333300 0.66666700 0.75000000 1
Cu Cu2 1 0.83340800 0.16659200 0.75000000 1
Cu Cu3 1 0.33318300 0.16659200 0.75000000 1
Cu Cu4 1 0.83340800 0.66681700 0.75000000 1
Cu Cu5 1 0.16659200 0.83340800 0.25000000 1
Cu Cu6 1 0.66681700 0.83340800 0.25000000 1
Cu Cu7 1 0.16659200 0.33318300 0.25000000 1
| # generated using pymatgen
data_LiCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12412352
_cell_length_b 5.12412352
_cell_length_c 4.19873600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu3
_chemical_formula_sum 'Li2 Cu6'
_cell_volume 95.47471721
_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 0.66666667 0.33333333 0.25000000 1.0
Li Li1 1 0.33333333 0.66666667 0.75000000 1.0
Cu Cu2 1 0.83340800 0.16659200 0.75000000 1.0
Cu Cu3 1 0.33318400 0.16659200 0.75000000 1.0
Cu Cu4 1 0.83340800 0.66681600 0.75000000 1.0
Cu Cu5 1 0.16659200 0.83340800 0.25000000 1.0
Cu Cu6 1 0.66681600 0.83340800 0.25000000 1.0
Cu Cu7 1 0.16659200 0.33318400 0.25000000 1.0
| [
[
3.1490520000000006,
1.4792071395284678,
2.5620615994180485
],
[
1.0496840000000012,
2.9584142790569357,
-3.2116390510921365e-7
],
[
1.0496840000000003,
0.7392722273649792,
1.2804568979107547
],
[
1.0496840000000012,
2.9590814014768627,
2.562064000825433
... | [
[
4.198736,
0,
2.5709843014323807e-16
],
[
1.698973846088388e-15,
4.437621418585403,
-2.562062241745857
],
[
0,
0,
5.12412352
]
] | [
3,
3,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.028108 | 0 | 0.006571 | 194 | 194 | [
"Cu",
"Li"
] |
mp-1223242 | mp-1223242 | La2Mn3FeSi4 | # generated using pymatgen
data_La2Mn3FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01745000
_cell_length_b 4.01745000
_cell_length_c 10.53390500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Mn3FeSi4
_chemical_formula_sum 'La2 Mn3 Fe1 Si4'
_cell_volume 170.01622074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.75197700 1
La La1 1 0.00000000 0.50000000 0.24802300 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.00000000 0.50000000 0.88234700 1
Si Si7 1 0.50000000 0.00000000 0.37788500 1
Si Si8 1 0.50000000 0.00000000 0.11765300 1
Si Si9 1 0.00000000 0.50000000 0.62211500 1
| # generated using pymatgen
data_La2Mn3FeSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01745000
_cell_length_b 4.01745000
_cell_length_c 10.53390500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Mn3FeSi4
_chemical_formula_sum 'La2 Mn3 Fe1 Si4'
_cell_volume 170.01622074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.75197700 1.0
La La1 1 0.00000000 0.50000000 0.24802300 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.00000000 0.50000000 0.88234700 1.0
Si Si7 1 0.50000000 0.00000000 0.37788500 1.0
Si Si8 1 0.50000000 0.00000000 0.11765300 1.0
Si Si9 1 0.00000000 0.50000000 0.62211500 1.0
| [
[
2.008725,
0,
7.921254280185001
],
[
-1.2299893208086336e-16,
2.008725,
2.6126507198150004
],
[
0,
0,
5.2669525
],
[
0,
0,
0
],
[
2.008725,
2.008725,
5.2669525
],
[
2.008725,
2.008725,
2.459978641617267e-16
],
[
-1.... | [
[
4.01745,
0,
2.459978641617267e-16
],
[
-2.459978641617267e-16,
4.01745,
2.459978641617267e-16
],
[
0,
0,
10.533905
]
] | [
57,
57,
25,
25,
25,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.529639 | 0 | 0.005574 | 115 | 115 | [
"Fe",
"La",
"Mn",
"Si"
] |
mp-1184163 | mp-1184163 | ErCdAu2 | # generated using pymatgen
data_ErCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91882993
_cell_length_b 4.91882993
_cell_length_c 4.91882993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdAu2
_chemical_formula_sum 'Er1 Cd1 Au2'
_cell_volume 84.15315899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_ErCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95627600
_cell_length_b 6.95627600
_cell_length_c 6.95627600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCdAu2
_chemical_formula_sum 'Er4 Cd4 Au8'
_cell_volume 336.61263567
_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 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.8398877841834893,
2.008103910004984,
4.918829930000001
],
[
1.4199438920917442,
1.0040519550024922,
2.4594149650000006
],
[
4.259831676275233,
3.0121558650074753,
7.378244895000001
]
] | [
[
4.259831676275233,
0,
2.459414965
],
[
1.4199438920917433,
4.016207820009967,
2.4594149650000006
],
[
0,
0,
4.91882993
]
] | [
68,
48,
79,
79
] | [
1,
1,
1
] | -0.672853 | 0 | 0 | 225 | 225 | [
"Au",
"Cd",
"Er"
] |
mp-1225826 | mp-1225826 | Cu2B3Ir4 | # generated using pymatgen
data_Cu2B3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.94643640
_cell_length_b 12.94643640
_cell_length_c 2.81984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 167.33296362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2B3Ir4
_chemical_formula_sum 'Cu2 B3 Ir4'
_cell_volume 103.64150669
_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
Cu Cu0 1 0.27747000 0.72253000 0.50000000 1
Cu Cu1 1 0.72148200 0.27851800 0.00000000 1
B B2 1 0.38178800 0.61821200 0.50000000 1
B B3 1 0.61470700 0.38529300 0.00000000 1
B B4 1 0.98926000 0.01074000 0.50000000 1
Ir Ir5 1 0.15026500 0.84973500 0.50000000 1
Ir Ir6 1 0.84854500 0.15145500 0.00000000 1
Ir Ir7 1 0.55065300 0.44934700 0.50000000 1
Ir Ir8 1 0.44983000 0.55017000 0.00000000 1
| # generated using pymatgen
data_Cu2B3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85639200
_cell_length_b 25.73483799
_cell_length_c 2.81984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2B3Ir4
_chemical_formula_sum 'Cu4 B6 Ir8'
_cell_volume 207.28301322
_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
Cu Cu0 1 0.50000000 0.22253000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.27851800 0.00000000 1.0
Cu Cu2 1 0.00000000 0.72253000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.77851800 0.00000000 1.0
B B4 1 0.50000000 0.11821200 0.50000000 1.0
B B5 1 0.00000000 0.38529300 0.00000000 1.0
B B6 1 0.00000000 0.01074000 0.50000000 1.0
B B7 1 0.00000000 0.61821200 0.50000000 1.0
B B8 1 0.50000000 0.88529300 0.00000000 1.0
B B9 1 0.50000000 0.51074000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.34973500 0.50000000 1.0
Ir Ir11 1 0.00000000 0.15145500 0.00000000 1.0
Ir Ir12 1 0.00000000 0.44934700 0.50000000 1.0
Ir Ir13 1 0.50000000 0.05017000 0.00000000 1.0
Ir Ir14 1 0.00000000 0.84973500 0.50000000 1.0
Ir Ir15 1 0.50000000 0.65145500 0.00000000 1.0
Ir Ir16 1 0.50000000 0.94934700 0.50000000 1.0
Ir Ir17 1 0.00000000 0.55017000 0.00000000 1.0
| [
[
1.409920000000001,
2.051232517643888,
5.534268124863132
],
[
2.8198400000000006,
0.7907009789893021,
7.123868715286328
],
[
1.4099200000000007,
1.755078069004281,
2.8660465498078787
],
[
2.8198400000000006,
1.0938307480942888,
9.854934865677675
],
[
... | [
[
2.81984,
0,
1.7266540150538363e-16
],
[
1.086914676383335e-15,
2.83895826836794,
-0.31510506044159753
],
[
0,
0,
12.9464364
]
] | [
29,
29,
5,
5,
5,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.195588 | 0 | 0 | 38 | 38 | [
"B",
"Cu",
"Ir"
] |
mp-1094466 | mp-1094466 | Mg3Zr | # generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35184240
_cell_length_b 6.35184240
_cell_length_c 5.03690800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000421
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zr
_chemical_formula_sum 'Mg6 Zr2'
_cell_volume 175.99245937
_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 0.33420600 0.16710300 0.25000000 1
Mg Mg1 1 0.83289700 0.16710300 0.25000000 1
Mg Mg2 1 0.83289700 0.66579400 0.25000000 1
Mg Mg3 1 0.66579400 0.83289700 0.75000000 1
Mg Mg4 1 0.16710300 0.33420600 0.75000000 1
Mg Mg5 1 0.16710300 0.83289700 0.75000000 1
Zr Zr6 1 0.33333300 0.66666700 0.25000000 1
Zr Zr7 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Mg3Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35184240
_cell_length_b 6.35184240
_cell_length_c 5.03690800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Zr
_chemical_formula_sum 'Mg6 Zr2'
_cell_volume 175.99246659
_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 0.33420600 0.16710300 0.25000000 1.0
Mg Mg1 1 0.83289700 0.16710300 0.25000000 1.0
Mg Mg2 1 0.83289700 0.66579400 0.25000000 1.0
Mg Mg3 1 0.66579400 0.83289700 0.75000000 1.0
Mg Mg4 1 0.16710300 0.33420600 0.75000000 1.0
Mg Mg5 1 0.16710300 0.83289700 0.75000000 1.0
Zr Zr6 1 0.33333333 0.66666667 0.25000000 1.0
Zr Zr7 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
3.7776810000000016,
3.6624373496827793,
3.1759214691099014
],
[
3.7776810000000007,
0.9192096480954197,
1.59211794839282
],
[
3.7776810000000007,
0.919209648095419,
4.75972458669122
],
[
1.2592270000000014,
1.838419296190838,
1.3508404033310913e-7
],
... | [
[
5.036908,
0,
3.0842166298998487e-16
],
[
2.1060407571676017e-15,
5.5008566458736174,
-3.175920795806058
],
[
0,
0,
6.3518424
]
] | [
12,
12,
12,
12,
12,
12,
40,
40
] | [
1,
1,
1
] | 0.042126 | 0 | 0.058227 | 194 | 194 | [
"Mg",
"Zr"
] |
mp-1070 | mp-1070 | CdSe | # generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39395059
_cell_length_b 4.39395059
_cell_length_c 7.17057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000883
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSe
_chemical_formula_sum 'Cd2 Se2'
_cell_volume 119.89334983
_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
Cd Cd0 1 0.66666700 0.33333300 0.49996900 1
Cd Cd1 1 0.33333300 0.66666700 0.99996900 1
Se Se2 1 0.66666700 0.33333300 0.87589100 1
Se Se3 1 0.33333300 0.66666700 0.37589100 1
| # generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39395059
_cell_length_b 4.39395059
_cell_length_c 7.17057800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSe
_chemical_formula_sum 'Cd2 Se2'
_cell_volume 119.89336070
_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
Cd Cd0 1 0.66666667 0.33333333 0.49996900 1.0
Cd Cd1 1 0.33333333 0.66666667 0.99996900 1.0
Se Se2 1 0.66666667 0.33333333 0.87589100 1.0
Se Se3 1 0.33333333 0.66666667 0.37589100 1.0
| [
[
4.295101310332949e-16,
2.536848668802913,
3.5855112879179996
],
[
2.196975001779801,
1.268424334401456,
0.00022228791800094278
],
[
4.295101310332949e-16,
2.536848668802913,
0.8899332650020008
],
[
2.196975001779801,
1.268424334401456,
4.475222265002001
... | [
[
4.393950003559601,
0,
1.2447047329743699e-15
],
[
-2.1969750017798004,
3.805273003204369,
2.6905187628275623e-16
],
[
0,
0,
7.170578
]
] | [
48,
48,
34,
34
] | [
1,
1,
1
] | -0.854454 | 0.5589 | 0.001153 | 186 | 186 | [
"Cd",
"Se"
] |
mp-1215360 | mp-1215360 | Zr5Co4Ni | # generated using pymatgen
data_Zr5Co4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22084300
_cell_length_b 3.22084300
_cell_length_c 16.06086600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Co4Ni
_chemical_formula_sum 'Zr5 Co4 Ni1'
_cell_volume 166.61268760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.10073700 1
Zr Zr1 1 0.50000000 0.50000000 0.29989200 1
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1
Zr Zr3 1 0.50000000 0.50000000 0.70010800 1
Zr Zr4 1 0.50000000 0.50000000 0.89926300 1
Co Co5 1 0.00000000 0.00000000 0.20099300 1
Co Co6 1 0.00000000 0.00000000 0.40036400 1
Co Co7 1 0.00000000 0.00000000 0.59963600 1
Co Co8 1 0.00000000 0.00000000 0.79900700 1
Ni Ni9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Zr5Co4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22084300
_cell_length_b 3.22084300
_cell_length_c 16.06086600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Co4Ni
_chemical_formula_sum 'Zr5 Co4 Ni1'
_cell_volume 166.61268760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.10073700 1.0
Zr Zr1 1 0.50000000 0.50000000 0.29989200 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.70010800 1.0
Zr Zr4 1 0.50000000 0.50000000 0.89926300 1.0
Co Co5 1 0.00000000 0.00000000 0.20099300 1.0
Co Co6 1 0.00000000 0.00000000 0.40036400 1.0
Co Co7 1 0.00000000 0.00000000 0.59963600 1.0
Co Co8 1 0.00000000 0.00000000 0.79900700 1.0
Ni Ni9 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.6104215,
1.6104215,
1.6179234582420001
],
[
1.6104215,
1.6104215,
4.816525226472001
],
[
1.6104215,
1.6104215,
8.030433
],
[
1.6104215,
1.6104215,
11.244340773528
],
[
1.6104215,
1.6104215,
14.442942541758
],
[
0,
0,
3.2... | [
[
3.220843,
0,
1.9721975352530793e-16
],
[
-1.9721975352530793e-16,
3.220843,
1.9721975352530793e-16
],
[
0,
0,
16.060866
]
] | [
40,
40,
40,
40,
40,
27,
27,
27,
27,
28
] | [
1,
1,
1
] | -0.299552 | 0 | 0.036108 | 123 | 123 | [
"Co",
"Ni",
"Zr"
] |
mp-1039273 | mp-1039273 | CaMg5 | # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70608649
_cell_length_b 5.70608649
_cell_length_c 5.39889500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000570
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg5
_chemical_formula_sum 'Ca1 Mg5'
_cell_volume 152.23418572
_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 0.00000000 0.00000000 0.50000000 1
Mg Mg1 1 0.00000000 0.64178500 0.00000000 1
Mg Mg2 1 0.64178500 0.00000000 0.00000000 1
Mg Mg3 1 0.35821500 0.35821500 0.00000000 1
Mg Mg4 1 0.66666700 0.33333300 0.50000000 1
Mg Mg5 1 0.33333300 0.66666700 0.50000000 1
| # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70608649
_cell_length_b 5.70608649
_cell_length_c 5.39889500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg5
_chemical_formula_sum 'Ca1 Mg5'
_cell_volume 152.23419438
_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 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.64178500 0.00000000 1.0
Mg Mg2 1 0.64178500 0.00000000 0.00000000 1.0
Mg Mg3 1 0.35821500 0.35821500 0.00000000 1.0
Mg Mg4 1 0.66666667 0.33333333 0.50000000 1.0
Mg Mg5 1 0.33333333 0.66666667 0.50000000 1.0
| [
[
2.6994475,
0,
1.6529348701706624e-16
],
[
5.398895,
1.3731423039473422e-16,
3.66208071798465
],
[
6.777182316610217e-16,
1.7701608223746095,
1.0220030621099465
],
[
1.2142132387157686e-15,
3.1714547503250543,
-1.8310400434840506
],
[
2.6994475000... | [
[
5.398895,
0,
3.305869740341325e-16
],
[
1.8919314703767904e-15,
4.941615572699664,
-2.853042753389454
],
[
0,
0,
5.706086489999999
]
] | [
20,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.022495 | 0 | 0.042871 | 189 | 189 | [
"Ca",
"Mg"
] |
mp-1225218 | mp-1225218 | Er(Fe5Mo)2 | # generated using pymatgen
data_Er(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73996000
_cell_length_b 6.48342876
_cell_length_c 6.48342876
_cell_angle_alpha 97.51785618
_cell_angle_beta 111.44107964
_cell_angle_gamma 68.55892036
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Fe5Mo)2
_chemical_formula_sum 'Er1 Fe10 Mo2'
_cell_volume 172.61917487
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.71760600 0.78239400 0.21760600 1
Fe Fe2 1 0.28239400 0.21760600 0.78239400 1
Fe Fe3 1 0.50000000 0.77805700 0.77805700 1
Fe Fe4 1 0.50000000 0.22194300 0.22194300 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.64136600 0.35863400 0.64136600 1
Fe Fe10 1 0.35863400 0.64136600 0.35863400 1
Mo Mo11 1 0.00000000 0.35712400 0.35712400 1
Mo Mo12 1 0.00000000 0.64287600 0.64287600 1
| # generated using pymatgen
data_Er(Fe5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73996000
_cell_length_b 8.52066600
_cell_length_c 8.54812400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(Fe5Mo)2
_chemical_formula_sum 'Er2 Fe20 Mo4'
_cell_volume 345.23835002
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.28239400 0.50000000 1.0
Fe Fe3 1 0.00000000 0.71760600 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.77805700 1.0
Fe Fe5 1 0.50000000 0.00000000 0.22194300 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe10 1 0.50000000 0.85863400 0.50000000 1.0
Fe Fe11 1 0.50000000 0.14136600 0.50000000 1.0
Fe Fe12 1 0.50000000 0.78239400 0.00000000 1.0
Fe Fe13 1 0.50000000 0.21760600 0.00000000 1.0
Fe Fe14 1 0.00000000 0.50000000 0.27805700 1.0
Fe Fe15 1 0.00000000 0.50000000 0.72194300 1.0
Fe Fe16 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.35863400 0.00000000 1.0
Fe Fe21 1 0.00000000 0.64136600 0.00000000 1.0
Mo Mo22 1 0.00000000 0.00000000 0.35712400 1.0
Mo Mo23 1 0.00000000 0.00000000 0.64287600 1.0
Mo Mo24 1 0.50000000 0.50000000 0.85712400 1.0
Mo Mo25 1 0.50000000 0.50000000 0.14287600 1.0
| [
[
0,
0,
0
],
[
3.926342492216133,
4.7215171051941,
2.9691183372945353
],
[
2.6844494802402328,
1.3131880500014919,
6.131380021049022
],
[
4.896002143928352,
4.695344588936016,
6.9834796847540925
],
[
1.7147898285280134,
1.3393605662595751,
... | [
[
4.411926182149383,
0,
1.732665046933414
],
[
2.198865790306983,
6.034705155195591,
0.8844045522658288
],
[
0,
0,
6.4834287591443145
]
] | [
68,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
42,
42
] | [
1,
1,
1
] | -0.013787 | 0 | 0.018411 | 71 | 71 | [
"Er",
"Fe",
"Mo"
] |
mp-1209850 | mp-1209850 | Ni5B2SbO10 | # generated using pymatgen
data_Ni5B2SbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14365600
_cell_length_b 5.46190100
_cell_length_c 10.81330180
_cell_angle_alpha 85.04789662
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni5B2SbO10
_chemical_formula_sum 'Ni5 B2 Sb1 O10'
_cell_volume 184.97498510
_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
Ni Ni0 1 0.50000000 0.71951000 0.21031400 1
Ni Ni1 1 0.50000000 0.28049000 0.78968600 1
Ni Ni2 1 0.00000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.00000000 0.50000000 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
B B5 1 0.00000000 0.79401000 0.74221700 1
B B6 1 0.00000000 0.20599000 0.25778300 1
Sb Sb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.50000000 0.74478300 0.02925000 1
O O9 1 0.50000000 0.25521700 0.97075000 1
O O10 1 0.50000000 0.69254100 0.40347600 1
O O11 1 0.50000000 0.30745900 0.59652400 1
O O12 1 0.00000000 0.82384400 0.60623100 1
O O13 1 0.00000000 0.17615600 0.39376900 1
O O14 1 0.00000000 0.99262600 0.20063800 1
O O15 1 0.00000000 0.00737400 0.79936200 1
O O16 1 0.00000000 0.44112300 0.20374600 1
O O17 1 0.00000000 0.55887700 0.79625400 1
| # generated using pymatgen
data_Ni5B2SbO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46190100
_cell_length_b 3.14365600
_cell_length_c 10.81330180
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.95210338
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni5B2SbO10
_chemical_formula_sum 'Ni5 B2 Sb1 O10'
_cell_volume 184.97498502
_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
Ni Ni0 1 0.71951000 0.50000000 0.78968600 1.0
Ni Ni1 1 0.28049000 0.50000000 0.21031400 1.0
Ni Ni2 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
B B5 1 0.79401000 0.00000000 0.25778300 1.0
B B6 1 0.20599000 0.00000000 0.74221700 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.74478300 0.50000000 0.97075000 1.0
O O9 1 0.25521700 0.50000000 0.02925000 1.0
O O10 1 0.69254100 0.50000000 0.59652400 1.0
O O11 1 0.30745900 0.50000000 0.40347600 1.0
O O12 1 0.82384400 0.00000000 0.39376900 1.0
O O13 1 0.17615600 0.00000000 0.60623100 1.0
O O14 1 0.99262600 0.00000000 0.79936200 1.0
O O15 1 0.00737400 0.00000000 0.20063800 1.0
O O16 1 0.44112300 0.00000000 0.79625400 1.0
O O17 1 0.55887700 0.00000000 0.20374600 1.0
| [
[
1.571828,
1.5262899422629341,
2.1419412677322627
],
[
1.5718279999999998,
3.915222918312966,
8.19987318144262
],
[
-1.6659828268058582e-16,
2.72075643028795,
10.57755812458744
],
[
1.571828,
0,
5.4066509
],
[
0,
0,
0
],
[
-6.86351... | [
[
3.143656,
0,
1.924934129010186e-16
],
[
-3.331965653611717e-16,
5.4415128605759,
-0.4714873508251184
],
[
0,
0,
10.8133018
]
] | [
28,
28,
28,
28,
28,
5,
5,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.718305 | 0 | 0.075101 | 10 | 10 | [
"B",
"Ni",
"O",
"Sb"
] |
mp-542297 | mp-542297 | Eu2SO6 | # generated using pymatgen
data_Eu2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25001146
_cell_length_b 7.25001146
_cell_length_c 8.29102756
_cell_angle_alpha 73.05935505
_cell_angle_beta 73.05935505
_cell_angle_gamma 34.20888485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2SO6
_chemical_formula_sum 'Eu4 S2 O12'
_cell_volume 233.34738497
_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
Eu Eu0 1 0.67674600 0.66054000 0.91627200 1
Eu Eu1 1 0.33946000 0.32325400 0.58372800 1
Eu Eu2 1 0.32325400 0.33946000 0.08372800 1
Eu Eu3 1 0.66054000 0.67674600 0.41627200 1
S S4 1 0.94470400 0.05529600 0.75000000 1
S S5 1 0.05529600 0.94470400 0.25000000 1
O O6 1 0.26287500 0.22770300 0.87729500 1
O O7 1 0.77229700 0.73712500 0.62270500 1
O O8 1 0.73712500 0.77229700 0.12270500 1
O O9 1 0.22770300 0.26287500 0.37729500 1
O O10 1 0.73780200 0.26104800 0.89634300 1
O O11 1 0.73895200 0.26219800 0.60365700 1
O O12 1 0.26219800 0.73895200 0.10365700 1
O O13 1 0.26104800 0.73780200 0.39634300 1
O O14 1 0.23301500 0.95292700 0.70362500 1
O O15 1 0.04707300 0.76698500 0.79637500 1
O O16 1 0.76698500 0.04707300 0.29637500 1
O O17 1 0.95292700 0.23301500 0.20362500 1
| # generated using pymatgen
data_Eu2SO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.85869000
_cell_length_b 4.26466600
_cell_length_c 8.29102756
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.75004132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2SO6
_chemical_formula_sum 'Eu8 S4 O24'
_cell_volume 466.69477011
_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
Eu Eu0 1 0.33135700 0.99189700 0.91627200 1.0
Eu Eu1 1 0.16864300 0.49189700 0.58372800 1.0
Eu Eu2 1 0.16864300 0.50810300 0.08372800 1.0
Eu Eu3 1 0.33135700 0.00810300 0.41627200 1.0
Eu Eu4 1 0.83135700 0.49189700 0.91627200 1.0
Eu Eu5 1 0.66864300 0.99189700 0.58372800 1.0
Eu Eu6 1 0.66864300 0.00810300 0.08372800 1.0
Eu Eu7 1 0.83135700 0.50810300 0.41627200 1.0
S S8 1 0.00000000 0.05529600 0.75000000 1.0
S S9 1 0.00000000 0.94470400 0.25000000 1.0
S S10 1 0.50000000 0.55529600 0.75000000 1.0
S S11 1 0.50000000 0.44470400 0.25000000 1.0
O O12 1 0.25471100 0.48241400 0.87729500 1.0
O O13 1 0.24528900 0.98241400 0.62270500 1.0
O O14 1 0.24528900 0.01758600 0.12270500 1.0
O O15 1 0.25471100 0.51758600 0.37729500 1.0
O O16 1 0.00057500 0.26162300 0.89634300 1.0
O O17 1 0.49942500 0.76162300 0.60365700 1.0
O O18 1 0.49942500 0.23837700 0.10365700 1.0
O O19 1 0.00057500 0.73837700 0.39634300 1.0
O O20 1 0.40702900 0.35995600 0.70362500 1.0
O O21 1 0.09297100 0.85995600 0.79637500 1.0
O O22 1 0.09297100 0.14004400 0.29637500 1.0
O O23 1 0.40702900 0.64004400 0.20362500 1.0
O O24 1 0.75471100 0.98241400 0.87729500 1.0
O O25 1 0.74528900 0.48241400 0.62270500 1.0
O O26 1 0.74528900 0.51758600 0.12270500 1.0
O O27 1 0.75471100 0.01758600 0.37729500 1.0
O O28 1 0.50057500 0.76162300 0.89634300 1.0
O O29 1 0.99942500 0.26162300 0.60365700 1.0
O O30 1 0.99942500 0.73837700 0.10365700 1.0
O O31 1 0.50057500 0.23837700 0.39634300 1.0
O O32 1 0.90702900 0.85995600 0.70362500 1.0
O O33 1 0.59297100 0.35995600 0.79637500 1.0
O O34 1 0.59297100 0.64004400 0.29637500 1.0
O O35 1 0.90702900 0.14004400 0.20362500 1.0
| [
[
-0.034556588604726324,
4.373566164984921,
6.196843360067465
],
[
2.0977764118103566,
2.225911384885642,
4.127183313894314
],
[
2.166889589019811,
2.225911384885643,
-0.018330466105687303
],
[
0.03455658860472724,
4.373566164984919,
2.051329580067465
],... | [
[
4.264666000830168,
0,
2.6113547836746046e-16
],
[
-2.132333000415084,
6.599477549870562,
-2.1125146660382215
],
[
0,
0,
8.29102756
]
] | [
63,
63,
63,
63,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.782136 | 0 | 0 | 15 | 15 | [
"Eu",
"O",
"S"
] |
mp-975834 | mp-975834 | MoRu3 | # generated using pymatgen
data_MoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51507967
_cell_length_b 5.51507967
_cell_length_c 4.37283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoRu3
_chemical_formula_sum 'Mo2 Ru6'
_cell_volume 115.18544867
_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 0.66666700 0.33333300 0.25000000 1
Mo Mo1 1 0.33333300 0.66666700 0.75000000 1
Ru Ru2 1 0.83340300 0.16659700 0.75000000 1
Ru Ru3 1 0.33319500 0.16659700 0.75000000 1
Ru Ru4 1 0.83340300 0.66680500 0.75000000 1
Ru Ru5 1 0.16659700 0.83340300 0.25000000 1
Ru Ru6 1 0.66680500 0.83340300 0.25000000 1
Ru Ru7 1 0.16659700 0.33319500 0.25000000 1
| # generated using pymatgen
data_MoRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51507967
_cell_length_b 5.51507967
_cell_length_c 4.37283800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoRu3
_chemical_formula_sum 'Mo2 Ru6'
_cell_volume 115.18544414
_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 0.66666667 0.33333333 0.25000000 1.0
Mo Mo1 1 0.33333333 0.66666667 0.75000000 1.0
Ru Ru2 1 0.83340300 0.16659700 0.75000000 1.0
Ru Ru3 1 0.33319400 0.16659700 0.75000000 1.0
Ru Ru4 1 0.83340300 0.66680600 0.75000000 1.0
Ru Ru5 1 0.16659700 0.83340300 0.25000000 1.0
Ru Ru6 1 0.66680600 0.83340300 0.25000000 1.0
Ru Ru7 1 0.16659700 0.33319400 0.25000000 1.0
| [
[
3.2796285000000003,
1.5920664300488023,
2.7575397241306665
],
[
1.093209500000001,
3.1841328600976033,
-2.2173866774147862e-7
],
[
1.0932095000000002,
0.7957004731405211,
1.3781935362629896
],
[
1.093209500000001,
3.1847935676660737,
2.7575368556754865
... | [
[
4.372838,
0,
2.677591029944957e-16
],
[
1.828600710209164e-15,
4.776199290146405,
-2.757540167608002
],
[
0,
0,
5.51507967
]
] | [
42,
42,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.061099 | 0 | 0 | 194 | 194 | [
"Mo",
"Ru"
] |
mp-20324 | mp-20324 | Ba2LuCu3O7 | # generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuCu3O7
_chemical_formula_sum 'Ba2 Lu1 Cu3 O7'
_cell_volume 175.70477974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.18213700 1
Ba Ba1 1 0.50000000 0.50000000 0.81786300 1
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.35819500 1
Cu Cu4 1 0.00000000 0.00000000 0.64180500 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.00000000 0.50000000 0.38362300 1
O O8 1 0.00000000 0.50000000 0.61637700 1
O O9 1 0.50000000 0.00000000 0.38419400 1
O O10 1 0.50000000 0.00000000 0.61580600 1
O O11 1 0.00000000 0.00000000 0.15998000 1
O O12 1 0.00000000 0.00000000 0.84002000 1
| # generated using pymatgen
data_Ba2LuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81890300
_cell_length_b 3.89846900
_cell_length_c 11.80187100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2LuCu3O7
_chemical_formula_sum 'Ba2 Lu1 Cu3 O7'
_cell_volume 175.70477974
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.18213700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.81786300 1.0
Lu Lu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.35819500 1.0
Cu Cu4 1 0.00000000 0.00000000 0.64180500 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.50000000 0.38362300 1.0
O O8 1 0.00000000 0.50000000 0.61637700 1.0
O O9 1 0.50000000 0.00000000 0.38419400 1.0
O O10 1 0.50000000 0.00000000 0.61580600 1.0
O O11 1 0.00000000 0.00000000 0.15998000 1.0
O O12 1 0.00000000 0.00000000 0.84002000 1.0
| [
[
1.9094514999999999,
1.9492345,
2.149557378327
],
[
1.9094514999999999,
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],
[
1.9094514999999999,
1.9492345,
5.9009355
],
[
0,
0,
4.227371182845
],
[
0,
0,
7.574499817155
],
[
0,
0,
0
],
[
-... | [
[
3.818903,
0,
2.3384036676021123e-16
],
[
-2.3871237912125915e-16,
3.898469,
2.3871237912125915e-16
],
[
0,
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11.801871
]
] | [
56,
56,
71,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.195956 | 0 | 0.0403 | 47 | 47 | [
"Ba",
"Cu",
"Lu",
"O"
] |
mp-10636 | mp-10636 | SrSb2 | # generated using pymatgen
data_SrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37873700
_cell_length_b 4.95475900
_cell_length_c 9.18725805
_cell_angle_alpha 78.25011031
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSb2
_chemical_formula_sum 'Sr2 Sb4'
_cell_volume 195.14631212
_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 0.75000000 0.40675500 0.71008000 1
Sr Sr1 1 0.25000000 0.59324500 0.28992000 1
Sb Sb2 1 0.75000000 0.81318900 0.97867900 1
Sb Sb3 1 0.25000000 0.18681100 0.02132100 1
Sb Sb4 1 0.75000000 0.05613500 0.38675100 1
Sb Sb5 1 0.25000000 0.94386500 0.61324900 1
| # generated using pymatgen
data_SrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95475900
_cell_length_b 4.37873700
_cell_length_c 9.18725805
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.74988969
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSb2
_chemical_formula_sum 'Sr2 Sb4'
_cell_volume 195.14631213
_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 0.40675500 0.75000000 0.28992000 1.0
Sr Sr1 1 0.59324500 0.25000000 0.71008000 1.0
Sb Sb2 1 0.81318900 0.75000000 0.02132100 1.0
Sb Sb3 1 0.18681100 0.25000000 0.97867900 1.0
Sb Sb4 1 0.05613500 0.75000000 0.61324900 1.0
Sb Sb5 1 0.94386500 0.25000000 0.38675100 1.0
| [
[
1.0946842500000002,
2.877793710505346,
5.925112023761869
],
[
3.28405275,
1.973142598279972,
2.2531595663739417
],
[
1.0946842500000005,
0.9062082627804938,
8.80288675156226
],
[
3.2840527499999994,
3.9447280460048244,
-0.6246151614264508
],
[
1.... | [
[
4.378737,
0,
2.681203125679042e-16
],
[
-2.9703418117108083e-16,
4.850936308785318,
-1.0089864598641902
],
[
0,
0,
9.18725805
]
] | [
38,
38,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.796532 | 0 | 0 | 11 | 11 | [
"Sr",
"Sb"
] |
mp-1103857 | mp-1103857 | U(Mn2P)2 | # generated using pymatgen
data_U(Mn2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02432900
_cell_length_b 7.02432900
_cell_length_c 3.61867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Mn2P)2
_chemical_formula_sum 'U2 Mn8 P4'
_cell_volume 178.54975931
_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
U U0 1 0.50000000 0.50000000 0.00000000 1
U U1 1 0.00000000 0.00000000 0.50000000 1
Mn Mn2 1 0.58280300 0.15464700 0.50000000 1
Mn Mn3 1 0.41719700 0.84535300 0.50000000 1
Mn Mn4 1 0.08280300 0.34535300 0.00000000 1
Mn Mn5 1 0.91719700 0.65464700 0.00000000 1
Mn Mn6 1 0.15464700 0.58280300 0.50000000 1
Mn Mn7 1 0.84535300 0.41719700 0.50000000 1
Mn Mn8 1 0.34535300 0.08280300 0.00000000 1
Mn Mn9 1 0.65464700 0.91719700 0.00000000 1
P P10 1 0.71792400 0.71792400 0.50000000 1
P P11 1 0.28207600 0.28207600 0.50000000 1
P P12 1 0.21792400 0.78207600 0.00000000 1
P P13 1 0.78207600 0.21792400 0.00000000 1
| # generated using pymatgen
data_U(Mn2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02432900
_cell_length_b 7.02432900
_cell_length_c 3.61867500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Mn2P)2
_chemical_formula_sum 'U2 Mn8 P4'
_cell_volume 178.54975931
_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
U U0 1 0.50000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.15464700 0.58280300 0.50000000 1.0
Mn Mn3 1 0.84535300 0.41719700 0.50000000 1.0
Mn Mn4 1 0.34535300 0.08280300 0.00000000 1.0
Mn Mn5 1 0.65464700 0.91719700 0.00000000 1.0
Mn Mn6 1 0.58280300 0.15464700 0.50000000 1.0
Mn Mn7 1 0.41719700 0.84535300 0.50000000 1.0
Mn Mn8 1 0.08280300 0.34535300 0.00000000 1.0
Mn Mn9 1 0.91719700 0.65464700 0.00000000 1.0
P P10 1 0.71792400 0.71792400 0.50000000 1.0
P P11 1 0.28207600 0.28207600 0.50000000 1.0
P P12 1 0.78207600 0.21792400 0.00000000 1.0
P P13 1 0.21792400 0.78207600 0.00000000 1.0
| [
[
-2.1505805065019818e-16,
3.5121645,
3.5121645
],
[
1.8093374999999998,
0,
1.107899688976137e-16
],
[
1.8093374999999996,
4.093800014187,
1.0862914068630003
],
[
1.8093374999999996,
2.930528985813,
5.938037593137
],
[
-3.56149035359767e-17,
0.... | [
[
3.618675,
0,
2.2157993779522743e-16
],
[
-4.301161013003964e-16,
7.024329,
4.301161013003964e-16
],
[
0,
0,
7.024329
]
] | [
92,
92,
25,
25,
25,
25,
25,
25,
25,
25,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.581023 | 0 | 0 | 136 | 136 | [
"Mn",
"P",
"U"
] |
mp-29806 | mp-29806 | Cs2PdI6 | # generated using pymatgen
data_Cs2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02320389
_cell_length_b 8.02320389
_cell_length_c 8.02320389
_cell_angle_alpha 109.76830142
_cell_angle_beta 109.76830142
_cell_angle_gamma 108.87867903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PdI6
_chemical_formula_sum 'Cs2 Pd1 I6'
_cell_volume 397.54546309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.50000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.79585400 0.20414600 0.00000000 1
I I4 1 0.34578500 0.34578500 0.00000000 1
I I5 1 0.79585400 0.79585400 0.59170700 1
I I6 1 0.20414600 0.79585400 0.00000000 1
I I7 1 0.20414600 0.20414600 0.40829300 1
I I8 1 0.65421500 0.65421500 0.00000000 1
| # generated using pymatgen
data_Cs2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23040000
_cell_length_b 9.23040000
_cell_length_c 9.33202200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PdI6
_chemical_formula_sum 'Cs4 Pd2 I12'
_cell_volume 795.09092492
_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 0.50000000 0.00000000 0.75000000 1.0
Cs Cs1 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd5 1 0.50000000 0.50000000 0.50000000 1.0
I I6 1 0.29585400 0.70414600 0.50000000 1.0
I I7 1 0.00000000 0.00000000 0.65421500 1.0
I I8 1 0.29585400 0.29585400 0.50000000 1.0
I I9 1 0.70414600 0.29585400 0.50000000 1.0
I I10 1 0.20414600 0.20414600 0.00000000 1.0
I I11 1 0.00000000 0.00000000 0.34578500 1.0
I I12 1 0.79585400 0.20414600 0.00000000 1.0
I I13 1 0.50000000 0.50000000 0.15421500 1.0
I I14 1 0.79585400 0.79585400 0.00000000 1.0
I I15 1 0.20414600 0.79585400 0.00000000 1.0
I I16 1 0.70414600 0.70414600 0.50000000 1.0
I I17 1 0.50000000 0.50000000 0.84578500 1.0
| [
[
0.9127969781774341,
4.921884144718067,
-1.2980153371614187
],
[
2.8210592189198773,
1.6406280482393554,
4.011601944807177
],
[
0,
0,
0
],
[
-0.7791282067972134,
1.3397106141434862,
5.855329630710477
],
[
6.230683760751946,
2.2692182786417825,... | [
[
7.550380678582197,
0,
-2.7135866084170495
],
[
-3.816524481484886,
6.562512192957423,
-2.596030673937192
],
[
0,
0,
8.02320389
]
] | [
55,
55,
46,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.037675 | 0.7186 | 0.01194 | 139 | 139 | [
"Cs",
"Pd",
"I"
] |
mp-2182 | mp-2182 | SnAs | # generated using pymatgen
data_SnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10782512
_cell_length_b 4.10782512
_cell_length_c 4.10782512
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnAs
_chemical_formula_sum 'Sn1 As1'
_cell_volume 49.01407850
_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 0.50000000 0.50000000 0.50000000 1
As As1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_SnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80934200
_cell_length_b 5.80934200
_cell_length_c 5.80934200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnAs
_chemical_formula_sum 'Sn4 As4'
_cell_volume 196.05631366
_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
Sn Sn0 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn1 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.00000000 0.50000000 0.50000000 1.0
As As6 1 0.50000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.3716539388159075,
1.6770125827645126,
4.107825119999999
],
[
0,
0,
0
]
] | [
[
3.55748090822386,
0,
2.0539125600000006
],
[
1.1858269694079533,
3.354025165529025,
2.05391256
],
[
0,
0,
4.107825119999999
]
] | [
50,
33
] | [
1,
1,
1
] | -0.049302 | 0 | 0.029892 | 225 | 225 | [
"Sn",
"As"
] |
mp-867157 | mp-867157 | SmCdHg2 | # generated using pymatgen
data_SmCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16491582
_cell_length_b 5.16491582
_cell_length_c 5.16491582
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCdHg2
_chemical_formula_sum 'Sm1 Cd1 Hg2'
_cell_volume 97.42597142
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_SmCdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30429400
_cell_length_b 7.30429400
_cell_length_c 7.30429400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCdHg2
_chemical_formula_sum 'Sm4 Cd4 Hg8'
_cell_volume 389.70388585
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.9819655390187574,
2.1085680539047607,
5.164915820000001
],
[
4.472948308528135,
3.162852080857141,
7.74737373
],
[
1.4909827695093787,
1.0542840269523812,
2.582457910000001
]
] | [
[
4.472948308528135,
0,
2.5824579100000005
],
[
1.4909827695093782,
4.217136107809521,
2.58245791
],
[
0,
0,
5.164915819999999
]
] | [
62,
48,
80,
80
] | [
1,
1,
1
] | -0.401315 | 0 | 0 | 225 | 225 | [
"Sm",
"Cd",
"Hg"
] |
mp-20479 | mp-20479 | SrIn4Ni | # generated using pymatgen
data_SrIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90241695
_cell_length_b 8.90241695
_cell_length_c 7.43161700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.32561876
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn4Ni
_chemical_formula_sum 'Sr2 In8 Ni2'
_cell_volume 291.58554414
_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 0.12138300 0.87861700 0.75000000 1
Sr Sr1 1 0.87861700 0.12138300 0.25000000 1
In In2 1 0.68969500 0.31030500 0.05023700 1
In In3 1 0.31030500 0.68969500 0.94976300 1
In In4 1 0.68969500 0.31030500 0.44976300 1
In In5 1 0.07548800 0.92451200 0.25000000 1
In In6 1 0.50000000 0.50000000 0.00000000 1
In In7 1 0.31030500 0.68969500 0.55023700 1
In In8 1 0.50000000 0.50000000 0.50000000 1
In In9 1 0.92451200 0.07548800 0.75000000 1
Ni Ni10 1 0.22590100 0.77409900 0.25000000 1
Ni Ni11 1 0.77409900 0.22590100 0.75000000 1
| # generated using pymatgen
data_SrIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55934200
_cell_length_b 17.21117401
_cell_length_c 7.43161700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn4Ni
_chemical_formula_sum 'Sr4 In16 Ni4'
_cell_volume 583.17108881
_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
Sr Sr0 1 0.00000000 0.87861700 0.75000000 1.0
Sr Sr1 1 0.50000000 0.62138300 0.25000000 1.0
Sr Sr2 1 0.50000000 0.37861700 0.75000000 1.0
Sr Sr3 1 0.00000000 0.12138300 0.25000000 1.0
In In4 1 0.50000000 0.81030500 0.05023700 1.0
In In5 1 0.00000000 0.68969500 0.94976300 1.0
In In6 1 0.50000000 0.81030500 0.44976300 1.0
In In7 1 0.00000000 0.92451200 0.25000000 1.0
In In8 1 0.50000000 0.00000000 0.00000000 1.0
In In9 1 0.00000000 0.68969500 0.55023700 1.0
In In10 1 0.50000000 0.00000000 0.50000000 1.0
In In11 1 0.50000000 0.57548800 0.75000000 1.0
In In12 1 0.00000000 0.31030500 0.05023700 1.0
In In13 1 0.50000000 0.18969500 0.94976300 1.0
In In14 1 0.00000000 0.31030500 0.44976300 1.0
In In15 1 0.50000000 0.42451200 0.25000000 1.0
In In16 1 0.00000000 0.50000000 0.00000000 1.0
In In17 1 0.50000000 0.18969500 0.55023700 1.0
In In18 1 0.00000000 0.50000000 0.50000000 1.0
In In19 1 0.00000000 0.07548800 0.75000000 1.0
Ni Ni20 1 0.00000000 0.77409900 0.25000000 1.0
Ni Ni21 1 0.50000000 0.72590100 0.75000000 1.0
Ni Ni22 1 0.50000000 0.27409900 0.25000000 1.0
Ni Ni23 1 0.00000000 0.22590100 0.75000000 1.0
| [
[
0.5349739145382185,
5.57371275,
2.019486392628829
],
[
3.872347658814043,
1.85790425,
5.715404951191784
],
[
3.039707652533187,
0.37334214322900006,
2.572251393706608
],
[
1.3676139208190743,
7.058274856771001,
5.162639950114007
],
[
3.0397076525... | [
[
4.40732157335226,
0,
-1.1675256061793862
],
[
1.1950951621421935e-15,
7.431617,
4.550552985769528e-16
],
[
0,
0,
8.90241695
]
] | [
38,
38,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.297028 | 0 | 0.000124 | 63 | 63 | [
"Sr",
"In",
"Ni"
] |
mp-676143 | mp-676143 | Ce5AgSe8 | # generated using pymatgen
data_Ce5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71367331
_cell_length_b 7.71367331
_cell_length_c 7.71367331
_cell_angle_alpha 110.00776631
_cell_angle_beta 110.00776631
_cell_angle_gamma 108.40337762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5AgSe8
_chemical_formula_sum 'Ce5 Ag1 Se8'
_cell_volume 353.22296849
_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 0.01212000 0.63280400 0.88012600 1
Ce Ce1 1 0.86800600 0.98788000 0.62068400 1
Ce Ce2 1 0.75267800 0.13199400 0.11987400 1
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1
Ce Ce4 1 0.36719600 0.24732200 0.37931600 1
Ag Ag5 1 0.25000000 0.75000000 0.50000000 1
Se Se6 1 0.13637400 0.38499800 0.11165500 1
Se Se7 1 0.64332900 0.24568100 0.76029900 1
Se Se8 1 0.97528200 0.86362600 0.24862400 1
Se Se9 1 0.75431900 0.51461800 0.39764900 1
Se Se10 1 0.48538200 0.88303000 0.23970100 1
Se Se11 1 0.61500200 0.72665800 0.75137600 1
Se Se12 1 0.27334200 0.02471800 0.88834500 1
Se Se13 1 0.11697000 0.35667100 0.60235100 1
| # generated using pymatgen
data_Ce5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84790600
_cell_length_b 8.84790600
_cell_length_c 9.02397599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5AgSe8
_chemical_formula_sum 'Ce10 Ag2 Se16'
_cell_volume 706.44593579
_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
Ce Ce0 1 0.75040500 0.12972100 0.88239900 1.0
Ce Ce1 1 0.37027900 0.25040500 0.61760100 1.0
Ce Ce2 1 0.74959500 0.37027900 0.38239900 1.0
Ce Ce3 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce4 1 0.12972100 0.24959500 0.11760100 1.0
Ce Ce5 1 0.25040500 0.62972100 0.38239900 1.0
Ce Ce6 1 0.87027900 0.75040500 0.11760100 1.0
Ce Ce7 1 0.24959500 0.87027900 0.88239900 1.0
Ce Ce8 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.62972100 0.74959500 0.61760100 1.0
Ag Ag10 1 0.50000000 0.00000000 0.25000000 1.0
Ag Ag11 1 0.00000000 0.50000000 0.75000000 1.0
Se Se12 1 0.18013950 0.93151550 0.20485850 1.0
Se Se13 1 0.18132550 0.57897350 0.06435550 1.0
Se Se14 1 0.06848450 0.18013950 0.79514150 1.0
Se Se15 1 0.07897350 0.31867450 0.43564450 1.0
Se Se16 1 0.31867450 0.92102650 0.56435550 1.0
Se Se17 1 0.43151550 0.31986050 0.29514150 1.0
Se Se18 1 0.31986050 0.56848450 0.70485850 1.0
Se Se19 1 0.42102650 0.18132550 0.93564450 1.0
Se Se20 1 0.68013950 0.43151550 0.70485850 1.0
Se Se21 1 0.68132550 0.07897350 0.56435550 1.0
Se Se22 1 0.56848450 0.68013950 0.29514150 1.0
Se Se23 1 0.57897350 0.81867450 0.93564450 1.0
Se Se24 1 0.81867450 0.42102650 0.06435550 1.0
Se Se25 1 0.93151550 0.81986050 0.79514150 1.0
Se Se26 1 0.81986050 0.06848450 0.20485850 1.0
Se Se27 1 0.92102650 0.68132550 0.43564450 1.0
| [
[
-1.9126314285897144,
4.75522737956741,
-1.131169916638763
],
[
1.3923705604037069,
2.3198505507901577,
0.012452726210589979
],
[
6.334473572708489,
0.0765710647054347,
2.5288871690109787
],
[
5.400393134305723,
3.1588723063298043,
-4.800608799371275e-10
... | [
[
7.24812421646448,
0,
-2.6392141426795437
],
[
-3.695462164317513,
6.317744612659609,
-2.4352450256010343
],
[
0,
0,
7.71367331
]
] | [
58,
58,
58,
58,
58,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.901178 | 0 | 0.019168 | 82 | 82 | [
"Ag",
"Ce",
"Se"
] |
mp-753401 | mp-753401 | Sc2TiO5 | # generated using pymatgen
data_Sc2TiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47233482
_cell_length_b 5.47233482
_cell_length_c 10.35056200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.47317655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TiO5
_chemical_formula_sum 'Sc4 Ti2 O10'
_cell_volume 205.49607317
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.63699300 0.36300700 0.43661200 1
Sc Sc1 1 0.69409300 0.30590700 0.74960300 1
Sc Sc2 1 0.30590700 0.69409300 0.24960300 1
Sc Sc3 1 0.36300700 0.63699300 0.93661200 1
Ti Ti4 1 0.63359500 0.36640500 0.05911800 1
Ti Ti5 1 0.36640500 0.63359500 0.55911800 1
O O6 1 0.55396300 0.44603700 0.89157500 1
O O7 1 0.81395700 0.18604300 0.57027300 1
O O8 1 0.72978200 0.27021800 0.24200900 1
O O9 1 0.80122000 0.19878000 0.93184200 1
O O10 1 0.53642600 0.46357400 0.61896900 1
O O11 1 0.27021800 0.72978200 0.74200900 1
O O12 1 0.18604300 0.81395700 0.07027300 1
O O13 1 0.44603700 0.55396300 0.39157500 1
O O14 1 0.46357400 0.53642600 0.11896900 1
O O15 1 0.19878000 0.80122000 0.43184200 1
| # generated using pymatgen
data_Sc2TiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87999400
_cell_length_b 10.23383799
_cell_length_c 10.35056200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2TiO5
_chemical_formula_sum 'Sc8 Ti4 O20'
_cell_volume 410.99214590
_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
Sc Sc0 1 0.00000000 0.36300700 0.56338800 1.0
Sc Sc1 1 0.00000000 0.30590700 0.25039700 1.0
Sc Sc2 1 0.50000000 0.19409300 0.75039700 1.0
Sc Sc3 1 0.50000000 0.13699300 0.06338800 1.0
Sc Sc4 1 0.50000000 0.86300700 0.56338800 1.0
Sc Sc5 1 0.50000000 0.80590700 0.25039700 1.0
Sc Sc6 1 0.00000000 0.69409300 0.75039700 1.0
Sc Sc7 1 0.00000000 0.63699300 0.06338800 1.0
Ti Ti8 1 0.00000000 0.36640500 0.94088200 1.0
Ti Ti9 1 0.50000000 0.13359500 0.44088200 1.0
Ti Ti10 1 0.50000000 0.86640500 0.94088200 1.0
Ti Ti11 1 0.00000000 0.63359500 0.44088200 1.0
O O12 1 0.00000000 0.44603700 0.10842500 1.0
O O13 1 0.00000000 0.18604300 0.42972700 1.0
O O14 1 0.00000000 0.27021800 0.75799100 1.0
O O15 1 0.00000000 0.19878000 0.06815800 1.0
O O16 1 0.00000000 0.46357400 0.38103100 1.0
O O17 1 0.50000000 0.22978200 0.25799100 1.0
O O18 1 0.50000000 0.31395700 0.92972700 1.0
O O19 1 0.50000000 0.05396300 0.60842500 1.0
O O20 1 0.50000000 0.03642600 0.88103100 1.0
O O21 1 0.50000000 0.30122000 0.56815800 1.0
O O22 1 0.50000000 0.94603700 0.10842500 1.0
O O23 1 0.50000000 0.68604300 0.42972700 1.0
O O24 1 0.50000000 0.77021800 0.75799100 1.0
O O25 1 0.50000000 0.69878000 0.06815800 1.0
O O26 1 0.50000000 0.96357400 0.38103100 1.0
O O27 1 0.00000000 0.72978200 0.25799100 1.0
O O28 1 0.00000000 0.81395700 0.92972700 1.0
O O29 1 0.00000000 0.55396300 0.60842500 1.0
O O30 1 0.00000000 0.53642600 0.88103100 1.0
O O31 1 0.00000000 0.80122000 0.56815800 1.0
| [
[
-6.85818510555154e-16,
3.7149548290299683,
5.831382424056001
],
[
-4.523624938665344e-16,
3.130602679518771,
2.591749673114
],
[
1.9399969988389165,
1.9863163179523082,
7.767030673114001
],
[
1.9399969988389165,
1.401964168441111,
0.6561014240560008
],... | [
[
3.8799939976778335,
0,
1.0991128458242225e-15
],
[
-1.9399969988389167,
5.116918997471079,
3.3508386605878037e-16
],
[
0,
0,
10.350562
]
] | [
21,
21,
21,
21,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.806864 | 3.1316 | 0 | 36 | 36 | [
"O",
"Sc",
"Ti"
] |
mp-560023 | mp-560023 | NiSnF6 | # generated using pymatgen
data_NiSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54645353
_cell_length_b 5.54645353
_cell_length_c 5.54645279
_cell_angle_alpha 56.07027673
_cell_angle_beta 56.07027673
_cell_angle_gamma 56.07027462
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSnF6
_chemical_formula_sum 'Ni1 Sn1 F6'
_cell_volume 109.67044911
_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
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.37488400 0.75100600 0.12220400 1
F F3 1 0.75100600 0.12220400 0.37488400 1
F F4 1 0.87779600 0.62511600 0.24899400 1
F F5 1 0.24899400 0.87779600 0.62511600 1
F F6 1 0.62511600 0.24899400 0.87779600 1
F F7 1 0.12220400 0.37488400 0.75100600 1
| # generated using pymatgen
data_NiSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21380991
_cell_length_b 5.21380991
_cell_length_c 13.97558069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiSnF6
_chemical_formula_sum 'Ni3 Sn3 F18'
_cell_volume 329.01135054
_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 0.33333333 0.66666667 0.16666667 1.0
Ni Ni1 1 1.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.29218600 0.96049400 0.08269800 1.0
F F7 1 0.66830800 0.70781400 0.08269800 1.0
F F8 1 0.62716067 0.00164133 0.25063533 1.0
F F9 1 0.99835867 0.62551933 0.25063533 1.0
F F10 1 0.37448067 0.37283933 0.25063533 1.0
F F11 1 0.03950600 0.33169200 0.08269800 1.0
F F12 1 0.95885267 0.29382733 0.41603133 1.0
F F13 1 0.33497467 0.04114733 0.41603133 1.0
F F14 1 0.29382733 0.33497467 0.58396867 1.0
F F15 1 0.66502533 0.95885267 0.58396867 1.0
F F16 1 0.04114733 0.70617267 0.58396867 1.0
F F17 1 0.70617267 0.66502533 0.41603133 1.0
F F18 1 0.62551933 0.62716067 0.74936467 1.0
F F19 1 0.00164133 0.37448067 0.74936467 1.0
F F20 1 0.96049400 0.66830800 0.91730200 1.0
F F21 1 0.33169200 0.29218600 0.91730200 1.0
F F22 1 0.70781400 0.03950600 0.91730200 1.0
F F23 1 0.37283933 0.99835867 0.74936467 1.0
| [
[
3.1252861002952903,
2.148304732405834,
5.2237840554576955
],
[
0,
0,
0
],
[
4.074160149467436,
1.6107301426064577,
6.929469495850457
],
[
1.8004583907416132,
3.2267794877303517,
6.310262586206004
],
[
4.3238890806757295,
3.771546601773823,
... | [
[
4.602019133741808,
0,
2.4505576604576964
],
[
1.6485530668487727,
4.296609464811668,
2.4505576604576964
],
[
0,
0,
5.54645279
]
] | [
28,
50,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.639565 | 0 | 0 | 148 | 148 | [
"Ni",
"Sn",
"F"
] |
mp-1223303 | mp-1223303 | KTi3FeO8 | # generated using pymatgen
data_KTi3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00627100
_cell_length_b 7.33627061
_cell_length_c 7.44028092
_cell_angle_alpha 92.06305145
_cell_angle_beta 101.65550472
_cell_angle_gamma 78.17688021
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi3FeO8
_chemical_formula_sum 'K1 Ti3 Fe1 O8'
_cell_volume 157.29842350
_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 0.99843900 0.00397400 0.00085300 1
Ti Ti1 1 0.33033500 0.51366700 0.17433600 1
Ti Ti2 1 0.85433900 0.80895300 0.51763000 1
Ti Ti3 1 0.15073500 0.18356800 0.48503800 1
Fe Fe4 1 0.66556200 0.48339900 0.81452400 1
O O5 1 0.95911100 0.37485200 0.29307400 1
O O6 1 0.03655800 0.62932700 0.70244300 1
O O7 1 0.66543000 0.28992800 0.62078700 1
O O8 1 0.33349800 0.70834900 0.37534500 1
O O9 1 0.70434500 0.64704800 0.05573700 1
O O10 1 0.30259300 0.35552900 0.96071500 1
O O11 1 0.65482600 0.05012600 0.35977800 1
O O12 1 0.34423100 0.95128000 0.63974200 1
| # generated using pymatgen
data_KTi3FeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36126020
_cell_length_b 3.00627100
_cell_length_c 10.20151638
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.41571363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi3FeO8
_chemical_formula_sum 'K2 Ti6 Fe2 O16'
_cell_volume 314.59684697
_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 0.99758600 0.00000000 0.99914700 1.0
K K1 1 0.49758600 0.50000000 0.99914700 1.0
Ti Ti2 1 0.65599800 0.50000000 0.82566400 1.0
Ti Ti3 1 0.33670800 0.00000000 0.48237000 1.0
Ti Ti4 1 0.66569650 0.00000000 0.51496200 1.0
Ti Ti5 1 0.15599800 0.00000000 0.82566400 1.0
Ti Ti6 1 0.83670800 0.50000000 0.48237000 1.0
Ti Ti7 1 0.16569650 0.50000000 0.51496200 1.0
Fe Fe8 1 0.35103800 0.50000000 0.18547600 1.0
Fe Fe9 1 0.85103800 0.00000000 0.18547600 1.0
O O10 1 0.66603650 0.00000000 0.70692600 1.0
O O11 1 0.33411450 0.00000000 0.29755700 1.0
O O12 1 0.54464200 0.50000000 0.37921300 1.0
O O13 1 0.45815250 0.50000000 0.62465500 1.0
O O14 1 0.64860700 0.00000000 0.94426300 1.0
O O15 1 0.34187750 0.00000000 0.03928500 1.0
O O16 1 0.79504750 0.50000000 0.64022200 1.0
O O17 1 0.20448850 0.50000000 0.36025800 1.0
O O18 1 0.16603650 0.50000000 0.70692600 1.0
O O19 1 0.83411450 0.50000000 0.29755700 1.0
O O20 1 0.04464200 0.00000000 0.37921300 1.0
O O21 1 0.95815250 0.00000000 0.62465500 1.0
O O22 1 0.14860700 0.50000000 0.94426300 1.0
O O23 1 0.84187750 0.50000000 0.03928500 1.0
O O24 1 0.29504750 0.00000000 0.64022200 1.0
O O25 1 0.70448850 0.00000000 0.36025800 1.0
| [
[
2.942992118188544,
0.028535372219525162,
0.613591351180612
],
[
1.2113022820991843,
3.6883943235749452,
1.5681689109237065
],
[
2.1756556956982775,
5.80870029267779,
4.333482308720763
],
[
2.2287390816277988,
1.3181130366365865,
4.076137019102444
],
... | [
[
2.9442817651501345,
0,
0.6073468636993294
],
[
1.4639781629295405,
7.180516411556407,
0.34324694461035055
],
[
0,
0,
7.440280717902842
]
] | [
19,
22,
22,
22,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.998394 | 2.3423 | 0.035221 | 8 | 8 | [
"Fe",
"K",
"O",
"Ti"
] |
mp-1224407 | mp-1224407 | Ge2Sb2Te5 | # generated using pymatgen
data_Ge2Sb2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49494323
_cell_length_b 7.49494323
_cell_length_c 9.67222807
_cell_angle_alpha 49.87555369
_cell_angle_beta 49.87555369
_cell_angle_gamma 48.29368468
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Sb2Te5
_chemical_formula_sum 'Ge2 Sb2 Te5'
_cell_volume 287.17272559
_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
Ge Ge0 1 0.50265700 0.50265700 0.01104400 1
Ge Ge1 1 0.71571300 0.71571300 0.18783000 1
Sb Sb2 1 0.88813000 0.88813000 0.41735200 1
Sb Sb3 1 0.09829200 0.09829200 0.58787300 1
Te Te4 1 0.60004100 0.60004100 0.59711800 1
Te Te5 1 0.79348100 0.79348100 0.80980300 1
Te Te6 1 0.99167600 0.99167600 0.00643500 1
Te Te7 1 0.20471200 0.20471200 0.19611200 1
Te Te8 1 0.40529800 0.40529800 0.38643300 1
| # generated using pymatgen
data_Ge2Sb2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.67827200
_cell_length_b 6.13201200
_cell_length_c 9.67222807
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.93033323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2Sb2Te5
_chemical_formula_sum 'Ge4 Sb4 Te10'
_cell_volume 574.34545135
_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
Ge Ge0 1 0.50265700 0.00000000 0.98895600 1.0
Ge Ge1 1 0.71571300 0.00000000 0.81217000 1.0
Ge Ge2 1 0.00265700 0.50000000 0.98895600 1.0
Ge Ge3 1 0.21571300 0.50000000 0.81217000 1.0
Sb Sb4 1 0.38813000 0.50000000 0.58264800 1.0
Sb Sb5 1 0.59829200 0.50000000 0.41212700 1.0
Sb Sb6 1 0.88813000 0.00000000 0.58264800 1.0
Sb Sb7 1 0.09829200 0.00000000 0.41212700 1.0
Te Te8 1 0.60004100 0.00000000 0.40288200 1.0
Te Te9 1 0.29348100 0.50000000 0.19019700 1.0
Te Te10 1 0.99167600 0.00000000 0.99356500 1.0
Te Te11 1 0.70471200 0.50000000 0.80388800 1.0
Te Te12 1 0.40529800 0.00000000 0.61356700 1.0
Te Te13 1 0.10004100 0.50000000 0.40288200 1.0
Te Te14 1 0.79348100 0.00000000 0.19019700 1.0
Te Te15 1 0.49167600 0.50000000 0.99356500 1.0
Te Te16 1 0.20471200 0.00000000 0.80388800 1.0
Te Te17 1 0.90529800 0.50000000 0.61356700 1.0
| [
[
5.56243998266022,
6.727256638044017,
2.582213850714829
],
[
5.069745641263896,
2.603958148793393,
3.682596759823625
],
[
7.224364552995807,
5.51499328601162,
6.373153731359558
],
[
1.1525413557433277,
1.474126844455525,
4.928595697709085
],
[
3.9... | [
[
5.5966201308967305,
0,
2.5058759515547346
],
[
2.7949799800375157,
6.839131145319147,
1.2603753842557892
],
[
0,
0,
7.502680080953235
]
] | [
32,
32,
51,
51,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.293578 | 0.0373 | 0.054078 | 8 | 8 | [
"Ge",
"Sb",
"Te"
] |
mp-18950 | mp-18950 | BaCa(FeO2)4 | # generated using pymatgen
data_BaCa(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52018213
_cell_length_b 5.52018213
_cell_length_c 7.83717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000160
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa(FeO2)4
_chemical_formula_sum 'Ba1 Ca1 Fe4 O8'
_cell_volume 206.82198707
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.33333300 0.66666700 0.75949200 1
Fe Fe3 1 0.66666700 0.33333300 0.75949200 1
Fe Fe4 1 0.33333300 0.66666700 0.24050800 1
Fe Fe5 1 0.66666700 0.33333300 0.24050800 1
O O6 1 0.33056600 0.33056600 0.69566400 1
O O7 1 0.66943400 0.00000000 0.69566400 1
O O8 1 0.00000000 0.66943400 0.69566400 1
O O9 1 0.66943400 0.66943400 0.30433600 1
O O10 1 0.00000000 0.33056600 0.30433600 1
O O11 1 0.33056600 0.00000000 0.30433600 1
O O12 1 0.33333300 0.66666700 0.00000000 1
O O13 1 0.66666700 0.33333300 0.00000000 1
| # generated using pymatgen
data_BaCa(FeO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52018213
_cell_length_b 5.52018213
_cell_length_c 7.83717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa(FeO2)4
_chemical_formula_sum 'Ba1 Ca1 Fe4 O8'
_cell_volume 206.82199012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.33333333 0.66666667 0.75949200 1.0
Fe Fe3 1 0.66666667 0.33333333 0.75949200 1.0
Fe Fe4 1 0.33333333 0.66666667 0.24050800 1.0
Fe Fe5 1 0.66666667 0.33333333 0.24050800 1.0
O O6 1 0.33056600 0.33056600 0.69566400 1.0
O O7 1 0.66943400 0.00000000 0.69566400 1.0
O O8 1 0.00000000 0.66943400 0.69566400 1.0
O O9 1 0.66943400 0.66943400 0.30433600 1.0
O O10 1 0.00000000 0.33056600 0.30433600 1.0
O O11 1 0.33056600 0.00000000 0.30433600 1.0
O O12 1 0.33333333 0.66666667 0.00000000 1.0
O O13 1 0.66666667 0.33333333 0.00000000 1.0
| [
[
0,
0,
0
],
[
0,
0,
3.918585
],
[
2.76009099824998,
1.5935393322116778,
1.8849020823600018
],
[
-1.4729127173947628e-15,
3.1870786644233564,
1.8849020823600013
],
[
2.76009099824998,
1.5935393322116778,
5.952267917640002
],
[
-1.47... | [
[
5.520181996499961,
0,
1.5637402911633306e-15
],
[
-2.760090998249982,
4.7806179966350335,
3.380136688107459e-16
],
[
0,
0,
7.83717
]
] | [
56,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.106173 | 0 | 0.032707 | 162 | 162 | [
"Ba",
"Ca",
"Fe",
"O"
] |
mp-1219009 | mp-1219009 | Sn4Te5Pb | # generated using pymatgen
data_Sn4Te5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.63715195
_cell_length_b 16.63715195
_cell_length_c 16.63715195
_cell_angle_alpha 164.35001771
_cell_angle_beta 164.35001771
_cell_angle_gamma 22.20233082
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Te5Pb
_chemical_formula_sum 'Sn4 Te5 Pb1'
_cell_volume 335.05367674
_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 0.39998100 0.39998100 0.00000000 1
Sn Sn1 1 0.79999400 0.79999400 0.00000000 1
Sn Sn2 1 0.20000600 0.20000600 0.00000000 1
Sn Sn3 1 0.60001900 0.60001900 0.00000000 1
Te Te4 1 0.10059000 0.10059000 0.00000000 1
Te Te5 1 0.50000000 0.50000000 0.00000000 1
Te Te6 1 0.89941000 0.89941000 0.00000000 1
Te Te7 1 0.30003600 0.30003600 0.00000000 1
Te Te8 1 0.69996400 0.69996400 0.00000000 1
Pb Pb9 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Sn4Te5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53022000
_cell_length_b 4.53022000
_cell_length_c 32.65170001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4Te5Pb
_chemical_formula_sum 'Sn8 Te10 Pb2'
_cell_volume 670.10735405
_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
Sn Sn0 1 0.00000000 0.00000000 0.60001900 1.0
Sn Sn1 1 0.50000000 0.50000000 0.70000600 1.0
Sn Sn2 1 0.00000000 0.00000000 0.79999400 1.0
Sn Sn3 1 0.50000000 0.50000000 0.89998100 1.0
Sn Sn4 1 0.50000000 0.50000000 0.10001900 1.0
Sn Sn5 1 0.00000000 0.00000000 0.20000600 1.0
Sn Sn6 1 0.50000000 0.50000000 0.29999400 1.0
Sn Sn7 1 0.00000000 0.00000000 0.39998100 1.0
Te Te8 1 0.00000000 0.00000000 0.89941000 1.0
Te Te9 1 0.50000000 0.50000000 0.00000000 1.0
Te Te10 1 0.50000000 0.50000000 0.60059000 1.0
Te Te11 1 0.00000000 0.00000000 0.69996400 1.0
Te Te12 1 0.50000000 0.50000000 0.80003600 1.0
Te Te13 1 0.50000000 0.50000000 0.39941000 1.0
Te Te14 1 0.00000000 0.00000000 0.50000000 1.0
Te Te15 1 0.00000000 0.00000000 0.10059000 1.0
Te Te16 1 0.50000000 0.50000000 0.19996400 1.0
Te Te17 1 0.00000000 0.00000000 0.30003600 1.0
Pb Pb18 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb19 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.7612262481521188,
1.7948093789703212,
12.815689552765392
],
[
3.5225934010970668,
3.5897623495115596,
8.995252459396934
],
[
0.8806813748350861,
0.8974742416523236,
6.408341407942864
],
[
2.6420485277800347,
2.6924272121935626,
2.5879043145744105
],
... | [
[
4.488037084744188,
0,
-0.6167790413447392
],
[
-0.08476230881203448,
4.487236591163884,
-0.6167790413154577
],
[
0,
0,
16.63715195
]
] | [
50,
50,
50,
50,
52,
52,
52,
52,
52,
82
] | [
1,
1,
1
] | -0.512038 | 0.4716 | 0.009041 | 139 | 139 | [
"Pb",
"Sn",
"Te"
] |
mp-864625 | mp-864625 | Ho2IrRh | # generated using pymatgen
data_Ho2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82993671
_cell_length_b 4.82993671
_cell_length_c 4.82993671
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2IrRh
_chemical_formula_sum 'Ho2 Ir1 Rh1'
_cell_volume 79.67266088
_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 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ho2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83056200
_cell_length_b 6.83056200
_cell_length_c 6.83056200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2IrRh
_chemical_formula_sum 'Ho8 Ir4 Rh4'
_cell_volume 318.69064361
_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
Ho Ho0 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.182847889531033,
2.9577201073592327,
7.244905065
],
[
1.3942826298436772,
0.9859067024530774,
2.414968355
],
[
2.788565259687355,
1.9718134049061558,
4.82993671
],
[
0,
0,
0
]
] | [
[
4.182847889531033,
0,
2.414968355
],
[
1.3942826298436768,
3.9436268098123097,
2.414968355
],
[
0,
0,
4.829936709999999
]
] | [
67,
67,
77,
45
] | [
1,
1,
1
] | -0.910274 | 0 | 0 | 225 | 225 | [
"Ho",
"Ir",
"Rh"
] |
mp-1174775 | mp-1174775 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16296600
_cell_length_b 5.92231300
_cell_length_c 6.52585617
_cell_angle_alpha 104.29725317
_cell_angle_beta 96.21578858
_cell_angle_gamma 108.74095713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 179.23931358
_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 0.80055100 0.10440300 0.59600900 1
Li Li1 1 0.60335700 0.69398900 0.20215500 1
Li Li2 1 0.20012100 0.90635400 0.39196800 1
Li Li3 1 0.99018500 0.49692400 0.00947700 1
Li Li4 1 0.40619600 0.29860200 0.80339100 1
Li Li5 1 0.60299500 0.20321700 0.20403300 1
Mn Mn6 1 0.00053000 0.00177300 0.00186000 1
Mn Mn7 1 0.79712400 0.59239600 0.59279300 1
Mn Mn8 1 0.40109400 0.80349500 0.80423900 1
Co Co9 1 0.20218300 0.39347800 0.39237800 1
O O10 1 0.07608900 0.94158500 0.70864700 1
O O11 1 0.89936600 0.55848900 0.32426100 1
O O12 1 0.50428600 0.72158500 0.50916400 1
O O13 1 0.27214100 0.33662100 0.10282900 1
O O14 1 0.70911400 0.11957200 0.90304300 1
O O15 1 0.51338700 0.27259200 0.51244700 1
O O16 1 0.28073100 0.86016300 0.07791900 1
O O17 1 0.92791300 0.06443400 0.28810400 1
O O18 1 0.72182100 0.65915100 0.89465800 1
O O19 1 0.09081700 0.47117700 0.68062500 1
| # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16296600
_cell_length_b 5.92231300
_cell_length_c 6.52585617
_cell_angle_alpha 104.29725317
_cell_angle_beta 96.21578858
_cell_angle_gamma 108.74095713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 179.23931338
_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 0.80055100 0.10440300 0.59600900 1.0
Li Li1 1 0.60335700 0.69398900 0.20215500 1.0
Li Li2 1 0.20012100 0.90635400 0.39196800 1.0
Li Li3 1 0.99018500 0.49692400 0.00947700 1.0
Li Li4 1 0.40619600 0.29860200 0.80339100 1.0
Li Li5 1 0.60299500 0.20321700 0.20403300 1.0
Mn Mn6 1 0.00053000 0.00177300 0.00186000 1.0
Mn Mn7 1 0.79712400 0.59239600 0.59279300 1.0
Mn Mn8 1 0.40109400 0.80349500 0.80423900 1.0
Co Co9 1 0.20218300 0.39347800 0.39237800 1.0
O O10 1 0.07608900 0.94158500 0.70864700 1.0
O O11 1 0.89936600 0.55848900 0.32426100 1.0
O O12 1 0.50428600 0.72158500 0.50916400 1.0
O O13 1 0.27214100 0.33662100 0.10282900 1.0
O O14 1 0.70911400 0.11957200 0.90304300 1.0
O O15 1 0.51338700 0.27259200 0.51244700 1.0
O O16 1 0.28073100 0.86016300 0.07791900 1.0
O O17 1 0.92791300 0.06443400 0.28810400 1.0
O O18 1 0.72182100 0.65915100 0.89465800 1.0
O O19 1 0.09081700 0.47117700 0.68062500 1.0
| [
[
3.892458086803288,
0.5586890591772694,
3.289259336288354
],
[
1.6579359955103181,
3.7137252903592235,
-0.03302894068889315
],
[
-0.8520196174798519,
4.850148592871419,
1.120486654282056
],
[
4.051953859565109,
2.6591764800111624,
-1.2184455690182998
],... | [
[
5.132613778042222,
0,
-0.5590113796759095
],
[
-2.073321703611877,
5.3512739976559045,
-1.46253033654442
],
[
0,
0,
6.52585617
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.048521 | 0.9657 | 0.042019 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1219171 | mp-1219171 | Sm4Si9Ni7 | # generated using pymatgen
data_Sm4Si9Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94488645
_cell_length_b 7.94488645
_cell_length_c 5.65974827
_cell_angle_alpha 69.38530461
_cell_angle_beta 69.38530461
_cell_angle_gamma 91.67909185
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Si9Ni7
_chemical_formula_sum 'Sm4 Si9 Ni7'
_cell_volume 308.13816860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.89002600 0.62831200 0.48675900 1
Sm Sm1 1 0.10658000 0.36563200 0.01233100 1
Sm Sm2 1 0.37168800 0.10997400 0.51324100 1
Sm Sm3 1 0.63436800 0.89342000 0.98766900 1
Si Si4 1 0.23945100 0.45697000 0.40495600 1
Si Si5 1 0.75081000 0.52909500 0.10010200 1
Si Si6 1 0.54303000 0.76054900 0.59504400 1
Si Si7 1 0.47090500 0.24919000 0.89989800 1
Si Si8 1 0.99839800 0.00160200 0.00000000 1
Si Si9 1 0.00723000 0.99277000 0.50000000 1
Si Si10 1 0.26672900 0.73327100 0.00000000 1
Si Si11 1 0.26233600 0.73766400 0.50000000 1
Si Si12 1 0.73537800 0.26462200 0.50000000 1
Ni Ni13 1 0.98375200 0.23826500 0.63097000 1
Ni Ni14 1 0.02068800 0.75062700 0.86860000 1
Ni Ni15 1 0.76173500 0.01624800 0.36903000 1
Ni Ni16 1 0.24937300 0.97931200 0.13140000 1
Ni Ni17 1 0.49599800 0.50400200 0.50000000 1
Ni Ni18 1 0.48760700 0.51239300 0.00000000 1
Ni Ni19 1 0.72391700 0.27608300 0.00000000 1
| # generated using pymatgen
data_Sm4Si9Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06993000
_cell_length_b 11.39919000
_cell_length_c 5.65974827
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.35644501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4Si9Ni7
_chemical_formula_sum 'Sm8 Si18 Ni14'
_cell_volume 616.27633761
_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
Sm Sm0 1 0.24083100 0.86914300 0.48675900 1.0
Sm Sm1 1 0.76389400 0.12952600 0.01233100 1.0
Sm Sm2 1 0.75916900 0.86914300 0.51324100 1.0
Sm Sm3 1 0.23610600 0.12952600 0.98766900 1.0
Sm Sm4 1 0.74083100 0.36914300 0.48675900 1.0
Sm Sm5 1 0.26389400 0.62952600 0.01233100 1.0
Sm Sm6 1 0.25916900 0.36914300 0.51324100 1.0
Sm Sm7 1 0.73610600 0.62952600 0.98766900 1.0
Si Si8 1 0.65178950 0.10875950 0.40495600 1.0
Si Si9 1 0.36004750 0.88914250 0.10010200 1.0
Si Si10 1 0.34821050 0.10875950 0.59504400 1.0
Si Si11 1 0.63995250 0.88914250 0.89989800 1.0
Si Si12 1 0.50000000 0.50160200 0.00000000 1.0
Si Si13 1 0.50000000 0.49277000 0.50000000 1.0
Si Si14 1 0.50000000 0.23327100 0.00000000 1.0
Si Si15 1 0.50000000 0.23766400 0.50000000 1.0
Si Si16 1 0.50000000 0.76462200 0.50000000 1.0
Si Si17 1 0.15178950 0.60875950 0.40495600 1.0
Si Si18 1 0.86004750 0.38914250 0.10010200 1.0
Si Si19 1 0.84821050 0.60875950 0.59504400 1.0
Si Si20 1 0.13995250 0.38914250 0.89989800 1.0
Si Si21 1 0.00000000 0.00160200 0.00000000 1.0
Si Si22 1 0.00000000 0.99277000 0.50000000 1.0
Si Si23 1 0.00000000 0.73327100 0.00000000 1.0
Si Si24 1 0.00000000 0.73766400 0.50000000 1.0
Si Si25 1 0.00000000 0.26462200 0.50000000 1.0
Ni Ni26 1 0.38899150 0.62725650 0.63097000 1.0
Ni Ni27 1 0.61434250 0.36496950 0.86860000 1.0
Ni Ni28 1 0.61100850 0.62725650 0.36903000 1.0
Ni Ni29 1 0.38565750 0.36496950 0.13140000 1.0
Ni Ni30 1 0.50000000 0.00400200 0.50000000 1.0
Ni Ni31 1 0.50000000 0.01239300 0.00000000 1.0
Ni Ni32 1 0.50000000 0.77608300 0.00000000 1.0
Ni Ni33 1 0.88899150 0.12725650 0.63097000 1.0
Ni Ni34 1 0.11434250 0.86496950 0.86860000 1.0
Ni Ni35 1 0.11100850 0.12725650 0.36903000 1.0
Ni Ni36 1 0.88565750 0.86496950 0.13140000 1.0
Ni Ni37 1 0.00000000 0.50400200 0.50000000 1.0
Ni Ni38 1 0.00000000 0.51239300 0.00000000 1.0
Ni Ni39 1 0.00000000 0.27608300 0.00000000 1.0
| [
[
0.7860146579823774,
4.600176071006068,
5.902154155437972
],
[
4.107277805370432,
2.6769687308122245,
-1.2064740270271206
],
[
2.2402328306800743,
0.8051728492099806,
1.9574556460690697
],
[
-2.6830018958527884,
6.541159973640868,
4.807424337113661
],
... | [
[
5.297350420268018,
0,
-1.992693906412683
],
[
-3.0761831209119044,
7.3214837071487855,
-0.23279698444176783
],
[
0,
0,
7.94488645
]
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.741261 | 0 | 0.043737 | 5 | 5 | [
"Ni",
"Si",
"Sm"
] |
mp-1183109 | mp-1183109 | Ac3Pm | # generated using pymatgen
data_Ac3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83892372
_cell_length_b 7.83892372
_cell_length_c 6.41646200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Pm
_chemical_formula_sum 'Ac6 Pm2'
_cell_volume 341.45945708
_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
Ac Ac0 1 0.83153500 0.16846500 0.75000000 1
Ac Ac1 1 0.33693000 0.16846500 0.75000000 1
Ac Ac2 1 0.83153500 0.66307000 0.75000000 1
Ac Ac3 1 0.16846500 0.83153500 0.25000000 1
Ac Ac4 1 0.66307000 0.83153500 0.25000000 1
Ac Ac5 1 0.16846500 0.33693000 0.25000000 1
Pm Pm6 1 0.66666700 0.33333300 0.25000000 1
Pm Pm7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Ac3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83892372
_cell_length_b 7.83892372
_cell_length_c 6.41646200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Pm
_chemical_formula_sum 'Ac6 Pm2'
_cell_volume 341.45944890
_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
Ac Ac0 1 0.83153500 0.16846500 0.75000000 1.0
Ac Ac1 1 0.33693000 0.16846500 0.75000000 1.0
Ac Ac2 1 0.83153500 0.66307000 0.75000000 1.0
Ac Ac3 1 0.16846500 0.83153500 0.25000000 1.0
Ac Ac4 1 0.66307000 0.83153500 0.25000000 1.0
Ac Ac5 1 0.16846500 0.33693000 0.25000000 1.0
Pm Pm6 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
1.6041155000000011,
1.143659565403943,
1.9808763796276254
],
[
1.6041155000000025,
4.501388110482255,
3.91946167458886
],
[
1.6041155000000005,
1.143659565403943,
5.858047246158226
],
[
4.812346500000002,
5.6450476758862,
1.9385852007470863
],
[
... | [
[
6.416462,
0,
3.928949825075312e-16
],
[
2.599103205018216e-15,
6.788707241290143,
-3.9194621396252884
],
[
0,
0,
7.83892372
]
] | [
89,
89,
89,
89,
89,
89,
61,
61
] | [
1,
1,
1
] | 0.049298 | 0 | 0.049298 | 194 | 194 | [
"Ac",
"Pm"
] |
mp-1114379 | mp-1114379 | Rb3TlF6 | # generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85281223
_cell_length_b 6.85281223
_cell_length_c 6.85281223
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TlF6
_chemical_formula_sum 'Rb3 Tl1 F6'
_cell_volume 227.55768088
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77353600 0.22646400 0.22646400 1
F F5 1 0.22646400 0.22646400 0.77353600 1
F F6 1 0.22646400 0.77353600 0.77353600 1
F F7 1 0.22646400 0.77353600 0.22646400 1
F F8 1 0.77353600 0.22646400 0.77353600 1
F F9 1 0.77353600 0.77353600 0.22646400 1
| # generated using pymatgen
data_Rb3TlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69134000
_cell_length_b 9.69134000
_cell_length_c 9.69134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3TlF6
_chemical_formula_sum 'Rb12 Tl4 F24'
_cell_volume 910.23072241
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22646400 0.00000000 1.0
F F17 1 0.72646400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77353600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72646400 1.0
F F20 1 0.00000000 0.50000000 0.27353600 1.0
F F21 1 0.77353600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72646400 0.50000000 1.0
F F23 1 0.72646400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27353600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22646400 1.0
F F26 1 0.00000000 0.00000000 0.77353600 1.0
F F27 1 0.77353600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22646400 0.50000000 1.0
F F29 1 0.22646400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77353600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22646400 1.0
F F32 1 0.50000000 0.50000000 0.77353600 1.0
F F33 1 0.27353600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72646400 0.00000000 1.0
F F35 1 0.22646400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27353600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72646400 1.0
F F38 1 0.50000000 0.00000000 0.27353600 1.0
F F39 1 0.27353600 0.50000000 0.00000000 1.0
| [
[
1.9782364928482277,
1.3988244388836777,
3.426406115
],
[
5.93470947854469,
4.196473316651029,
10.279218345
],
[
3.95647298569646,
2.797648877767353,
6.85281223
],
[
0,
0,
0
],
[
2.8742351910809933,
4.328164244625294,
4.978321383854721
]... | [
[
5.93470947854469,
0,
3.4264061149999994
],
[
1.9782364928482299,
5.595297755534705,
3.4264061150000007
],
[
0,
0,
6.85281223
]
] | [
37,
37,
37,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.667251 | 3.8013 | 0 | 225 | 225 | [
"F",
"Rb",
"Tl"
] |
mp-1105955 | mp-1105955 | Er3Cu3Sb4 | # generated using pymatgen
data_Er3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26451334
_cell_length_b 8.26451334
_cell_length_c 8.26451334
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Cu3Sb4
_chemical_formula_sum 'Er6 Cu6 Sb8'
_cell_volume 434.54020395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.87500000 0.25000000 0.12500000 1
Er Er1 1 0.62500000 0.75000000 0.37500000 1
Er Er2 1 0.25000000 0.12500000 0.87500000 1
Er Er3 1 0.75000000 0.37500000 0.62500000 1
Er Er4 1 0.12500000 0.87500000 0.25000000 1
Er Er5 1 0.37500000 0.62500000 0.75000000 1
Cu Cu6 1 0.37500000 0.25000000 0.62500000 1
Cu Cu7 1 0.12500000 0.75000000 0.87500000 1
Cu Cu8 1 0.25000000 0.62500000 0.37500000 1
Cu Cu9 1 0.75000000 0.87500000 0.12500000 1
Cu Cu10 1 0.62500000 0.37500000 0.25000000 1
Cu Cu11 1 0.87500000 0.12500000 0.75000000 1
Sb Sb12 1 0.65980100 0.50000000 0.00000000 1
Sb Sb13 1 0.50000000 0.00000000 0.65980100 1
Sb Sb14 1 0.00000000 0.65980100 0.50000000 1
Sb Sb15 1 0.84019900 0.84019900 0.84019900 1
Sb Sb16 1 0.50000000 0.00000000 0.15980100 1
Sb Sb17 1 0.15980100 0.50000000 0.00000000 1
Sb Sb18 1 0.00000000 0.15980100 0.50000000 1
Sb Sb19 1 0.34019900 0.34019900 0.34019900 1
| # generated using pymatgen
data_Er3Cu3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54303800
_cell_length_b 9.54303800
_cell_length_c 9.54303800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3Cu3Sb4
_chemical_formula_sum 'Er12 Cu12 Sb16'
_cell_volume 869.08040890
_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 0.37500000 0.50000000 0.75000000 1.0
Er Er1 1 0.12500000 0.50000000 0.25000000 1.0
Er Er2 1 0.50000000 0.75000000 0.37500000 1.0
Er Er3 1 0.50000000 0.25000000 0.12500000 1.0
Er Er4 1 0.75000000 0.37500000 0.50000000 1.0
Er Er5 1 0.25000000 0.12500000 0.50000000 1.0
Er Er6 1 0.87500000 0.00000000 0.25000000 1.0
Er Er7 1 0.62500000 0.00000000 0.75000000 1.0
Er Er8 1 0.00000000 0.25000000 0.87500000 1.0
Er Er9 1 0.00000000 0.75000000 0.62500000 1.0
Er Er10 1 0.25000000 0.87500000 0.00000000 1.0
Er Er11 1 0.75000000 0.62500000 0.00000000 1.0
Cu Cu12 1 0.37500000 0.00000000 0.25000000 1.0
Cu Cu13 1 0.12500000 0.00000000 0.75000000 1.0
Cu Cu14 1 0.00000000 0.25000000 0.37500000 1.0
Cu Cu15 1 0.00000000 0.75000000 0.12500000 1.0
Cu Cu16 1 0.25000000 0.37500000 0.00000000 1.0
Cu Cu17 1 0.75000000 0.12500000 0.00000000 1.0
Cu Cu18 1 0.87500000 0.50000000 0.75000000 1.0
Cu Cu19 1 0.62500000 0.50000000 0.25000000 1.0
Cu Cu20 1 0.50000000 0.75000000 0.87500000 1.0
Cu Cu21 1 0.50000000 0.25000000 0.62500000 1.0
Cu Cu22 1 0.75000000 0.87500000 0.50000000 1.0
Cu Cu23 1 0.25000000 0.62500000 0.50000000 1.0
Sb Sb24 1 0.07990050 0.57990050 0.92009950 1.0
Sb Sb25 1 0.57990050 0.92009950 0.07990050 1.0
Sb Sb26 1 0.92009950 0.07990050 0.57990050 1.0
Sb Sb27 1 0.42009950 0.42009950 0.42009950 1.0
Sb Sb28 1 0.32990050 0.17009950 0.82990050 1.0
Sb Sb29 1 0.82990050 0.32990050 0.17009950 1.0
Sb Sb30 1 0.17009950 0.82990050 0.32990050 1.0
Sb Sb31 1 0.17009950 0.17009950 0.17009950 1.0
Sb Sb32 1 0.57990050 0.07990050 0.42009950 1.0
Sb Sb33 1 0.07990050 0.42009950 0.57990050 1.0
Sb Sb34 1 0.42009950 0.57990050 0.07990050 1.0
Sb Sb35 1 0.92009950 0.92009950 0.92009950 1.0
Sb Sb36 1 0.82990050 0.67009950 0.32990050 1.0
Sb Sb37 1 0.32990050 0.82990050 0.67009950 1.0
Sb Sb38 1 0.67009950 0.32990050 0.82990050 1.0
Sb Sb39 1 0.67009950 0.67009950 0.67009950 1.0
| [
[
6.330884545975434,
0.8434933606193243,
3.4435472240076033
],
[
3.4089378324483093,
2.530480081857972,
-0.6887094455343681
],
[
0,
1.686986721238648,
2.066128335
],
[
-9.992007221626409e-16,
5.060960163715944,
-2.066128335
],
[
3.40893783244831,
... | [
[
7.791857902738996,
0,
-2.7548377812214104
],
[
-3.895928951369498,
6.747946884954592,
-2.7548377793892955
],
[
0,
0,
8.26451334
]
] | [
68,
68,
68,
68,
68,
68,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.769031 | 0.4887 | 0 | 220 | 220 | [
"Cu",
"Er",
"Sb"
] |
mp-11361 | mp-11361 | MgCuSn | # generated using pymatgen
data_MgCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41008923
_cell_length_b 4.41008923
_cell_length_c 4.41008923
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuSn
_chemical_formula_sum 'Mg1 Cu1 Sn1'
_cell_volume 60.64948706
_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 0.25000000 0.25000000 0.25000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_MgCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23680800
_cell_length_b 6.23680800
_cell_length_c 6.23680800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuSn
_chemical_formula_sum 'Mg4 Cu4 Sn4'
_cell_volume 242.59794829
_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
Mg Mg0 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg2 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg3 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn8 1 0.75000000 0.75000000 0.25000000 1.0
Sn Sn9 1 0.75000000 0.25000000 0.75000000 1.0
Sn Sn10 1 0.25000000 0.75000000 0.75000000 1.0
Sn Sn11 1 0.25000000 0.25000000 0.25000000 1.0
| [
[
3.819249306136154,
2.70061708341089,
6.615133844999999
],
[
0,
0,
0
],
[
1.2730831020453843,
0.9002056944702963,
2.2050446149999994
]
] | [
[
3.8192493061361534,
0,
2.2050446150000003
],
[
1.2730831020453846,
3.600822777881187,
2.205044615
],
[
0,
0,
4.410089229999999
]
] | [
12,
29,
50
] | [
1,
1,
1
] | -0.177484 | 0 | 0 | 216 | 216 | [
"Mg",
"Cu",
"Sn"
] |
mp-1184174 | mp-1184174 | Dy3Lu | # generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18474192
_cell_length_b 7.18474192
_cell_length_c 5.65257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Lu
_chemical_formula_sum 'Dy6 Lu2'
_cell_volume 252.69668470
_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 0.83250200 0.16749800 0.75000000 1
Dy Dy1 1 0.33499500 0.16749800 0.75000000 1
Dy Dy2 1 0.83250200 0.66500500 0.75000000 1
Dy Dy3 1 0.16749800 0.83250200 0.25000000 1
Dy Dy4 1 0.66500500 0.83250200 0.25000000 1
Dy Dy5 1 0.16749800 0.33499500 0.25000000 1
Lu Lu6 1 0.66666700 0.33333300 0.25000000 1
Lu Lu7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Dy3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18474192
_cell_length_b 7.18474192
_cell_length_c 5.65257800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Lu
_chemical_formula_sum 'Dy6 Lu2'
_cell_volume 252.69668280
_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 0.83250200 0.16749800 0.75000000 1.0
Dy Dy1 1 0.33499600 0.16749800 0.75000000 1.0
Dy Dy2 1 0.83250200 0.66500400 0.75000000 1.0
Dy Dy3 1 0.16749800 0.83250200 0.25000000 1.0
Dy Dy4 1 0.66500400 0.83250200 0.25000000 1.0
Dy Dy5 1 0.16749800 0.33499600 0.25000000 1.0
Lu Lu6 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
1.4131445000000005,
1.0422008745728066,
1.8051448398956593
],
[
1.4131445000000016,
4.137773541148489,
3.592374499651987
],
[
1.4131445000000011,
1.0422008745728073,
5.379604238289098
],
[
4.239433500000002,
5.179968193552228,
1.7872260408282856
],
[... | [
[
5.652578,
0,
3.4612057773153737e-16
],
[
2.3822001733654975e-15,
6.222169068125035,
-3.592371039276053
],
[
0,
0,
7.184741919999999
]
] | [
66,
66,
66,
66,
66,
66,
71,
71
] | [
1,
1,
1
] | 0.010321 | 0 | 0.010321 | 194 | 194 | [
"Dy",
"Lu"
] |
mp-866162 | mp-866162 | YMgAg2 | # generated using pymatgen
data_YMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96486400
_cell_length_b 4.96486400
_cell_length_c 4.96486400
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgAg2
_chemical_formula_sum 'Y1 Mg1 Ag2'
_cell_volume 86.53804329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02137800
_cell_length_b 7.02137800
_cell_length_c 7.02137800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgAg2
_chemical_formula_sum 'Y4 Mg4 Ag8'
_cell_volume 346.15217378
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.8664655668898815,
2.026897240385577,
4.964864
],
[
4.299698350334824,
3.0403458605783658,
7.4472960000000015
],
[
1.4332327834449412,
1.0134486201927881,
2.482432
]
] | [
[
4.299698350334824,
0,
2.482432000000001
],
[
1.4332327834449414,
4.053794480771154,
2.4824320000000006
],
[
0,
0,
4.964864
]
] | [
39,
12,
47,
47
] | [
1,
1,
1
] | -0.317032 | 0 | 0 | 225 | 225 | [
"Y",
"Mg",
"Ag"
] |
mp-1105769 | mp-1105769 | KNaNbOF5 | # generated using pymatgen
data_KNaNbOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07873900
_cell_length_b 6.07873900
_cell_length_c 8.63966000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaNbOF5
_chemical_formula_sum 'K2 Na2 Nb2 O2 F10'
_cell_volume 319.24466269
_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 0.50000000 0.50000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.00000000 0.50000000 0.76785300 1
Na Na3 1 0.50000000 0.00000000 0.23214700 1
Nb Nb4 1 0.00000000 0.50000000 0.23716000 1
Nb Nb5 1 0.50000000 0.00000000 0.76284000 1
O O6 1 0.00000000 0.50000000 0.03388100 1
O O7 1 0.50000000 0.00000000 0.96611900 1
F F8 1 0.00000000 0.50000000 0.49004200 1
F F9 1 0.50000000 0.00000000 0.50995800 1
F F10 1 0.22881100 0.27118900 0.27530600 1
F F11 1 0.77118900 0.27118900 0.27530600 1
F F12 1 0.22881100 0.72881100 0.27530600 1
F F13 1 0.77118900 0.72881100 0.27530600 1
F F14 1 0.27118900 0.22881100 0.72469400 1
F F15 1 0.72881100 0.22881100 0.72469400 1
F F16 1 0.27118900 0.77118900 0.72469400 1
F F17 1 0.72881100 0.77118900 0.72469400 1
| # generated using pymatgen
data_KNaNbOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07873900
_cell_length_b 6.07873900
_cell_length_c 8.63966000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaNbOF5
_chemical_formula_sum 'K2 Na2 Nb2 O2 F10'
_cell_volume 319.24466269
_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 0.50000000 0.50000000 0.50000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.00000000 0.50000000 0.76785300 1.0
Na Na3 1 0.50000000 0.00000000 0.23214700 1.0
Nb Nb4 1 0.00000000 0.50000000 0.23716000 1.0
Nb Nb5 1 0.50000000 0.00000000 0.76284000 1.0
O O6 1 0.00000000 0.50000000 0.03388100 1.0
O O7 1 0.50000000 0.00000000 0.96611900 1.0
F F8 1 0.00000000 0.50000000 0.49004200 1.0
F F9 1 0.50000000 0.00000000 0.50995800 1.0
F F10 1 0.22881100 0.27118900 0.27530600 1.0
F F11 1 0.77118900 0.27118900 0.27530600 1.0
F F12 1 0.22881100 0.72881100 0.27530600 1.0
F F13 1 0.77118900 0.72881100 0.27530600 1.0
F F14 1 0.27118900 0.22881100 0.72469400 1.0
F F15 1 0.72881100 0.22881100 0.72469400 1.0
F F16 1 0.27118900 0.77118900 0.72469400 1.0
F F17 1 0.72881100 0.77118900 0.72469400 1.0
| [
[
3.0393695,
3.0393695,
4.31983
],
[
0,
0,
4.31983
],
[
-1.8610770648005457e-16,
3.0393695,
6.63398884998
],
[
3.0393695,
0,
2.00567115002
],
[
-1.8610770648005457e-16,
3.0393695,
2.0489817656000002
],
[
3.0393695,
0,
6.5906... | [
[
6.078739,
0,
3.7221541296010914e-16
],
[
-3.7221541296010914e-16,
6.078739,
3.7221541296010914e-16
],
[
0,
0,
8.63966
]
] | [
19,
19,
11,
11,
41,
41,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.263049 | 4.2851 | 0.005045 | 129 | 129 | [
"F",
"K",
"Na",
"Nb",
"O"
] |
mp-9584 | mp-9584 | Nd(BIr)4 | # generated using pymatgen
data_Nd(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70268600
_cell_length_b 7.70268600
_cell_length_c 3.99445500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(BIr)4
_chemical_formula_sum 'Nd2 B8 Ir8'
_cell_volume 236.99649400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.00000000 1
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
B B2 1 0.65829300 0.77927100 0.60868700 1
B B3 1 0.15829300 0.27927100 0.89131300 1
B B4 1 0.27927100 0.84170700 0.10868700 1
B B5 1 0.72072900 0.15829300 0.10868700 1
B B6 1 0.34170700 0.22072900 0.60868700 1
B B7 1 0.84170700 0.72072900 0.89131300 1
B B8 1 0.22072900 0.65829300 0.39131300 1
B B9 1 0.77927100 0.34170700 0.39131300 1
Ir Ir10 1 0.34096600 0.10960900 0.10913900 1
Ir Ir11 1 0.65903400 0.89039100 0.10913900 1
Ir Ir12 1 0.60960900 0.15903400 0.60913900 1
Ir Ir13 1 0.10960900 0.65903400 0.89086100 1
Ir Ir14 1 0.15903400 0.39039100 0.39086100 1
Ir Ir15 1 0.84096600 0.60960900 0.39086100 1
Ir Ir16 1 0.89039100 0.34096600 0.89086100 1
Ir Ir17 1 0.39039100 0.84096600 0.60913900 1
| # generated using pymatgen
data_Nd(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70268600
_cell_length_b 7.70268600
_cell_length_c 3.99445500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(BIr)4
_chemical_formula_sum 'Nd2 B8 Ir8'
_cell_volume 236.99649400
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
B B2 1 0.77927100 0.65829300 0.60868700 1.0
B B3 1 0.27927100 0.15829300 0.89131300 1.0
B B4 1 0.84170700 0.27927100 0.10868700 1.0
B B5 1 0.15829300 0.72072900 0.10868700 1.0
B B6 1 0.22072900 0.34170700 0.60868700 1.0
B B7 1 0.72072900 0.84170700 0.89131300 1.0
B B8 1 0.65829300 0.22072900 0.39131300 1.0
B B9 1 0.34170700 0.77927100 0.39131300 1.0
Ir Ir10 1 0.10960900 0.34096600 0.10913900 1.0
Ir Ir11 1 0.89039100 0.65903400 0.10913900 1.0
Ir Ir12 1 0.15903400 0.60960900 0.60913900 1.0
Ir Ir13 1 0.65903400 0.10960900 0.89086100 1.0
Ir Ir14 1 0.39039100 0.15903400 0.39086100 1.0
Ir Ir15 1 0.60960900 0.84096600 0.39086100 1.0
Ir Ir16 1 0.34096600 0.89039100 0.89086100 1.0
Ir Ir17 1 0.84096600 0.39039100 0.60913900 1.0
| [
[
-2.358267438684281e-16,
3.8513429999999995,
3.851343
],
[
1.9972274999999997,
0,
1.222949132522035e-16
],
[
2.431372830584999,
5.070624274997999,
6.002479821906
],
[
3.5603096694149996,
1.219281274998,
2.151136821906
],
[
0.4341453305849998,
... | [
[
3.994455,
0,
2.4458982650440703e-16
],
[
-4.716534877368565e-16,
7.702686,
4.716534877368565e-16
],
[
0,
0,
7.702686
]
] | [
60,
60,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.565508 | 0 | 0 | 86 | 86 | [
"B",
"Ir",
"Nd"
] |
mp-567347 | mp-567347 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66378500
_cell_length_b 4.66378500
_cell_length_c 4.66378500
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li2 Ag1 Sn1'
_cell_volume 71.72995629
_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 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59558800
_cell_length_b 6.59558800
_cell_length_c 6.59558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li8 Ag4 Sn4'
_cell_volume 286.91982504
_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 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.50000000 0.00000000 0.00000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.038956287788808,
2.85597338001151,
6.995677499999999
],
[
2.692637525192539,
1.903982253341006,
4.663784999999999
],
[
1.346318762596269,
0.9519911266705026,
2.331892499999999
],
[
0,
0,
0
]
] | [
[
4.0389562877888086,
0,
2.3318924999999995
],
[
1.3463187625962683,
3.807964506682014,
2.3318925
],
[
0,
0,
4.663784999999999
]
] | [
3,
3,
47,
50
] | [
1,
1,
1
] | -0.373614 | 0 | 0 | 216 | 216 | [
"Li",
"Ag",
"Sn"
] |
mp-760178 | mp-760178 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82735400
_cell_length_b 4.60213400
_cell_length_c 12.84037086
_cell_angle_alpha 69.67144393
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 267.49597888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.69990800 0.29214400 0.68122900 1
V V1 1 0.19990800 0.70785600 0.81877100 1
V V2 1 0.80009200 0.29214400 0.18122900 1
V V3 1 0.30009200 0.70785600 0.31877100 1
O O4 1 0.94877800 0.96216400 0.80327000 1
O O5 1 0.44877800 0.03783600 0.69673000 1
O O6 1 0.55122200 0.96216400 0.30327000 1
O O7 1 0.05122200 0.03783600 0.19673000 1
F F8 1 0.42840100 0.79730900 0.91073300 1
F F9 1 0.92840100 0.20269100 0.58926700 1
F F10 1 0.41892500 0.36602100 0.42042900 1
F F11 1 0.40846800 0.56630100 0.20506400 1
F F12 1 0.90846800 0.43369900 0.29493600 1
F F13 1 0.91892500 0.63397900 0.07957100 1
F F14 1 0.08107500 0.36602100 0.92042900 1
F F15 1 0.09153200 0.56630100 0.70506400 1
F F16 1 0.59153200 0.43369900 0.79493600 1
F F17 1 0.58107500 0.63397900 0.57957100 1
F F18 1 0.07159900 0.79730900 0.41073300 1
F F19 1 0.57159900 0.20269100 0.08926700 1
| # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60213400
_cell_length_b 4.82735400
_cell_length_c 12.84037086
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.32855607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 267.49597884
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.29214400 0.80009200 0.81877100 1.0
V V1 1 0.70785600 0.30009200 0.68122900 1.0
V V2 1 0.29214400 0.69990800 0.31877100 1.0
V V3 1 0.70785600 0.19990800 0.18122900 1.0
O O4 1 0.96216400 0.55122200 0.69673000 1.0
O O5 1 0.03783600 0.05122200 0.80327000 1.0
O O6 1 0.96216400 0.94877800 0.19673000 1.0
O O7 1 0.03783600 0.44877800 0.30327000 1.0
F F8 1 0.79730900 0.07159900 0.58926700 1.0
F F9 1 0.20269100 0.57159900 0.91073300 1.0
F F10 1 0.36602100 0.08107500 0.07957100 1.0
F F11 1 0.56630100 0.09153200 0.29493600 1.0
F F12 1 0.43369900 0.59153200 0.20506400 1.0
F F13 1 0.63397900 0.58107500 0.42042900 1.0
F F14 1 0.36602100 0.41892500 0.57957100 1.0
F F15 1 0.56630100 0.40846800 0.79493600 1.0
F F16 1 0.43369900 0.90846800 0.70506400 1.0
F F17 1 0.63397900 0.91892500 0.92042900 1.0
F F18 1 0.79730900 0.42840100 0.08926700 1.0
F F19 1 0.20269100 0.92840100 0.41073300 1.0
| [
[
0.12253257894490618,
1.448650316568,
3.837026485060029
],
[
2.178375877601202,
3.862327316568,
2.1566869907560204
],
[
2.423441035491015,
0.9650266834319998,
9.830739960876077
],
[
4.479284334147311,
3.3787036834319997,
8.15040046657207
],
[
1.07... | [
[
4.601816913092217,
0,
-0.054022702028154054
],
[
-2.955901812225586e-16,
4.827354,
2.955901812225586e-16
],
[
0,
0,
12.041449653660251
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.663017 | 2.8801 | 0.05106 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-999502 | mp-999502 | MoPt | # generated using pymatgen
data_MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75969700
_cell_length_b 4.50609800
_cell_length_c 4.96998400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPt
_chemical_formula_sum 'Mo2 Pt2'
_cell_volume 61.80406274
_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 0.00000000 0.25000000 0.16480400 1
Mo Mo1 1 0.00000000 0.75000000 0.83519600 1
Pt Pt2 1 0.50000000 0.25000000 0.66600600 1
Pt Pt3 1 0.50000000 0.75000000 0.33399400 1
| # generated using pymatgen
data_MoPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75969700
_cell_length_b 4.50609800
_cell_length_c 4.96998400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoPt
_chemical_formula_sum 'Mo2 Pt2'
_cell_volume 61.80406274
_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 0.00000000 0.25000000 0.83519600 1.0
Mo Mo1 1 0.00000000 0.75000000 0.16480400 1.0
Pt Pt2 1 0.50000000 0.25000000 0.33399400 1.0
Pt Pt3 1 0.50000000 0.75000000 0.66600600 1.0
| [
[
-6.897973115430362e-17,
1.1265245,
0.8190732431360002
],
[
-2.0693919346291085e-16,
3.3795735,
4.1509107568640005
],
[
1.3798485,
1.1265245,
3.3100391639040003
],
[
1.3798484999999998,
3.3795735,
1.6599448360960005
]
] | [
[
2.759697,
0,
1.6898270488332766e-16
],
[
-2.7591892461721447e-16,
4.506098,
2.7591892461721447e-16
],
[
0,
0,
4.969984
]
] | [
42,
42,
78,
78
] | [
1,
1,
1
] | -0.318804 | 0 | 0 | 51 | 51 | [
"Mo",
"Pt"
] |
mp-1216128 | mp-1216128 | Y3Ga7Cu4 | # generated using pymatgen
data_Y3Ga7Cu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03137671
_cell_length_b 8.03137671
_cell_length_c 9.41890749
_cell_angle_alpha 54.34075395
_cell_angle_beta 54.34075395
_cell_angle_gamma 30.25928195
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ga7Cu4
_chemical_formula_sum 'Y3 Ga7 Cu4'
_cell_volume 244.02238030
_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 0.30415100 0.30415100 0.70149400 1
Y Y1 1 0.69584900 0.69584900 0.29850600 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.86147800 0.86147800 0.41846000 1
Ga Ga4 1 0.13852200 0.13852200 0.58154000 1
Ga Ga5 1 0.14081600 0.14081600 0.13137200 1
Ga Ga6 1 0.85918400 0.85918400 0.86862800 1
Ga Ga7 1 0.00000000 0.00000000 0.50000000 1
Ga Ga8 1 0.34521800 0.34521800 0.27712300 1
Ga Ga9 1 0.65478200 0.65478200 0.72287700 1
Cu Cu10 1 0.49864500 0.49864500 0.30551200 1
Cu Cu11 1 0.50135500 0.50135500 0.69448800 1
Cu Cu12 1 0.65724100 0.65724100 0.98194200 1
Cu Cu13 1 0.34275900 0.34275900 0.01805800 1
| # generated using pymatgen
data_Y3Ga7Cu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.50598199
_cell_length_b 4.19244200
_cell_length_c 9.41890749
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.14942874
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ga7Cu4
_chemical_formula_sum 'Y6 Ga14 Cu8'
_cell_volume 488.04475987
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.19584900 0.50000000 0.70149400 1.0
Y Y1 1 0.80415100 0.50000000 0.29850600 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
Y Y3 1 0.69584900 0.00000000 0.70149400 1.0
Y Y4 1 0.30415100 0.00000000 0.29850600 1.0
Y Y5 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga6 1 0.13852200 0.00000000 0.41846000 1.0
Ga Ga7 1 0.86147800 0.00000000 0.58154000 1.0
Ga Ga8 1 0.85918400 0.00000000 0.13137200 1.0
Ga Ga9 1 0.14081600 0.00000000 0.86862800 1.0
Ga Ga10 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga11 1 0.65478200 0.00000000 0.27712300 1.0
Ga Ga12 1 0.34521800 0.00000000 0.72287700 1.0
Ga Ga13 1 0.63852200 0.50000000 0.41846000 1.0
Ga Ga14 1 0.36147800 0.50000000 0.58154000 1.0
Ga Ga15 1 0.35918400 0.50000000 0.13137200 1.0
Ga Ga16 1 0.64081600 0.50000000 0.86862800 1.0
Ga Ga17 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga18 1 0.15478200 0.50000000 0.27712300 1.0
Ga Ga19 1 0.84521800 0.50000000 0.72287700 1.0
Cu Cu20 1 0.00135500 0.50000000 0.30551200 1.0
Cu Cu21 1 0.99864500 0.50000000 0.69448800 1.0
Cu Cu22 1 0.34275900 0.00000000 0.98194200 1.0
Cu Cu23 1 0.65724100 0.00000000 0.01805800 1.0
Cu Cu24 1 0.50135500 0.00000000 0.30551200 1.0
Cu Cu25 1 0.49864500 0.00000000 0.69448800 1.0
Cu Cu26 1 0.84275900 0.50000000 0.98194200 1.0
Cu Cu27 1 0.15724100 0.50000000 0.01805800 1.0
| [
[
2.2594436419553907,
5.159533114454144,
7.734467471975327
],
[
3.278486588689671,
2.3158409987850486,
3.949300138233063
],
[
0,
0,
0
],
[
4.766494066312551,
6.418236607641358,
6.485705602431137
],
[
0.7714361643325106,
1.0571375055978343,
... | [
[
4.048298951068255,
0,
1.0898832544555583
],
[
1.489631279576806,
7.475374113239192,
2.5303739597044053
],
[
0,
0,
8.063510396048427
]
] | [
39,
39,
39,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.48131 | 0 | 0 | 12 | 12 | [
"Cu",
"Ga",
"Y"
] |
mp-567666 | mp-567666 | Ba3BiN | # generated using pymatgen
data_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78049670
_cell_length_b 7.78049670
_cell_length_c 6.80394400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiN
_chemical_formula_sum 'Ba6 Bi2 N2'
_cell_volume 356.70235937
_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 0.15728500 0.84271500 0.25000000 1
Ba Ba1 1 0.84271500 0.68542900 0.75000000 1
Ba Ba2 1 0.31457100 0.15728500 0.75000000 1
Ba Ba3 1 0.84271500 0.15728500 0.75000000 1
Ba Ba4 1 0.68542900 0.84271500 0.25000000 1
Ba Ba5 1 0.15728500 0.31457100 0.25000000 1
Bi Bi6 1 0.33333300 0.66666700 0.75000000 1
Bi Bi7 1 0.66666700 0.33333300 0.25000000 1
N N8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78049670
_cell_length_b 7.78049670
_cell_length_c 6.80394400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiN
_chemical_formula_sum 'Ba6 Bi2 N2'
_cell_volume 356.70238067
_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 0.15728500 0.84271500 0.25000000 1.0
Ba Ba1 1 0.84271500 0.68543000 0.75000000 1.0
Ba Ba2 1 0.31457000 0.15728500 0.75000000 1.0
Ba Ba3 1 0.84271500 0.15728500 0.75000000 1.0
Ba Ba4 1 0.68543000 0.84271500 0.25000000 1.0
Ba Ba5 1 0.15728500 0.31457000 0.25000000 1.0
Bi Bi6 1 0.33333333 0.66666667 0.75000000 1.0
Bi Bi7 1 0.66666667 0.33333333 0.25000000 1.0
N N8 1 0.00000000 0.00000000 0.00000000 1.0
N N9 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
5.102958000000002,
5.678304170504613,
2.054615805477184
],
[
1.7009860000000006,
1.0598032210863912,
5.944855894556504
],
[
1.7009860000000012,
4.618494211310831,
3.8902449401749286
],
[
1.7009860000000006,
1.0598032210863912,
1.8356332454317048
],
[... | [
[
6.803944,
0,
4.1662141205889195e-16
],
[
2.579730704945363e-15,
6.738107391591004,
-3.89024764909111
],
[
0,
0,
7.7804967
]
] | [
56,
56,
56,
56,
56,
56,
83,
83,
7,
7
] | [
1,
1,
1
] | -0.849206 | 0.6473 | 0 | 194 | 194 | [
"Ba",
"Bi",
"N"
] |
mp-5588 | mp-5588 | BaSiF6 | # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85069439
_cell_length_b 4.85069439
_cell_length_c 4.85069402
_cell_angle_alpha 98.20648724
_cell_angle_beta 98.20648724
_cell_angle_gamma 98.20648809
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiF6
_chemical_formula_sum 'Ba1 Si1 F6'
_cell_volume 110.24682819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.74799700 0.74799700 0.07581900 1
F F3 1 0.07581900 0.74799700 0.74799700 1
F F4 1 0.92418100 0.25200300 0.25200300 1
F F5 1 0.25200300 0.25200300 0.92418100 1
F F6 1 0.25200300 0.92418100 0.25200300 1
F F7 1 0.74799700 0.07581900 0.74799700 1
| # generated using pymatgen
data_BaSiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33318783
_cell_length_b 7.33318783
_cell_length_c 7.10184377
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiF6
_chemical_formula_sum 'Ba3 Si3 F18'
_cell_volume 330.74048898
_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
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.83333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.16666667 1.0
Si Si3 1 0.00000000 0.00000000 0.00000000 1.0
Si Si4 1 0.66666667 0.33333333 0.33333333 1.0
Si Si5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.22405933 0.44811867 0.52393767 1.0
F F7 1 0.55188133 0.77594067 0.52393767 1.0
F F8 1 0.44811867 0.22405933 0.47606233 1.0
F F9 1 0.77594067 0.55188133 0.47606233 1.0
F F10 1 0.77594067 0.22405933 0.47606233 1.0
F F11 1 0.22405933 0.77594067 0.52393767 1.0
F F12 1 0.89072600 0.78145200 0.85727100 1.0
F F13 1 0.21854800 0.10927400 0.85727100 1.0
F F14 1 0.11478533 0.55739267 0.80939567 1.0
F F15 1 0.44260733 0.88521467 0.80939567 1.0
F F16 1 0.44260733 0.55739267 0.80939567 1.0
F F17 1 0.89072600 0.10927400 0.85727100 1.0
F F18 1 0.55739267 0.11478533 0.19060433 1.0
F F19 1 0.88521467 0.44260733 0.19060433 1.0
F F20 1 0.78145200 0.89072600 0.14272900 1.0
F F21 1 0.10927400 0.21854800 0.14272900 1.0
F F22 1 0.10927400 0.89072600 0.14272900 1.0
F F23 1 0.55739267 0.44260733 0.19060433 1.0
| [
[
2.0008059162690954,
2.367000676107179,
1.7329540473376932
],
[
0,
0,
0
],
[
1.0084181866351212,
1.1929825427620748,
4.133949042558042
],
[
0.4710711526172414,
4.375074103690818,
0.4080079207260576
],
[
3.530540679920949,
0.3589272485235408,
... | [
[
4.801023646102276,
0,
-0.6923929626623067
],
[
-0.7994118135640852,
4.734001352214358,
-0.6923929626623064
],
[
0,
0,
4.85069402
]
] | [
56,
14,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.841026 | 7.6536 | 0 | 166 | 166 | [
"Ba",
"F",
"Si"
] |
mp-569298 | mp-569298 | Ca(CoAs)2 | # generated using pymatgen
data_Ca(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91333662
_cell_length_b 5.91333662
_cell_length_c 5.91333662
_cell_angle_alpha 140.37127429
_cell_angle_beta 140.37127429
_cell_angle_gamma 57.29000321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CoAs)2
_chemical_formula_sum 'Ca1 Co2 As2'
_cell_volume 83.40458494
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.36520500 0.36520500 0.00000000 1
As As4 1 0.63479500 0.63479500 0.00000000 1
| # generated using pymatgen
data_Ca(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00893200
_cell_length_b 4.00893200
_cell_length_c 10.37916800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CoAs)2
_chemical_formula_sum 'Ca2 Co4 As4'
_cell_volume 166.80916988
_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 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.63479500 1.0
As As7 1 0.50000000 0.50000000 0.86520500 1.0
As As8 1 0.50000000 0.50000000 0.13479500 1.0
As As9 1 0.00000000 0.00000000 0.36520500 1.0
| [
[
0,
0,
0
],
[
2.70628307814613,
0.93491743912432,
1.5977455215481102
],
[
0.5756762586451312,
2.8047523173729605,
1.5977455213780414
],
[
1.1985879595928524,
1.3657460934215893,
3.326589406638945
],
[
2.083371377198408,
2.3739236630756912,
... | [
[
3.7715864878966294,
0,
-1.3589227883668553
],
[
-0.489627151105368,
3.7396697564972805,
-1.3589227887069932
],
[
0,
0,
5.91333662
]
] | [
20,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.611042 | 0 | 0 | 139 | 139 | [
"Ca",
"Co",
"As"
] |
mp-1288155 | mp-1288155 | Ba2MnNbO6 | # generated using pymatgen
data_Ba2MnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91409572
_cell_length_b 5.91407447
_cell_length_c 8.03613900
_cell_angle_alpha 90.00029642
_cell_angle_beta 90.00054833
_cell_angle_gamma 85.60837969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MnNbO6
_chemical_formula_sum 'Ba4 Mn2 Nb2 O12'
_cell_volume 280.24998458
_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 0.00009600 0.00008100 0.99995900 1
Ba Ba1 1 0.49995800 0.50010600 0.49995900 1
Ba Ba2 1 0.00009500 0.00008000 0.49995900 1
Ba Ba3 1 0.49995400 0.50010000 0.99996000 1
Mn Mn4 1 0.00017300 0.50021100 0.24992200 1
Mn Mn5 1 0.50002600 0.99998700 0.75013500 1
Nb Nb6 1 0.49984000 0.00000200 0.25018600 1
Nb Nb7 1 0.00015700 0.49997300 0.74984700 1
O O8 1 0.26945900 0.76922800 0.24994000 1
O O9 1 0.76921900 0.26927800 0.75008600 1
O O10 1 0.73079500 0.23057700 0.24994300 1
O O11 1 0.23055600 0.73059200 0.75009800 1
O O12 1 0.49999000 0.00002300 0.50417900 1
O O13 1 0.99988900 0.49994000 0.00405900 1
O O14 1 0.49998500 0.00003400 0.99596600 1
O O15 1 0.99989400 0.49995600 0.49583800 1
O O16 1 0.75416400 0.74572500 0.24995400 1
O O17 1 0.25425300 0.24572300 0.75002200 1
O O18 1 0.24570200 0.25417700 0.24995900 1
O O19 1 0.74579500 0.75420600 0.75003000 1
| # generated using pymatgen
data_Ba2MnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68277715
_cell_length_b 5.68277715
_cell_length_c 8.67809400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2MnNbO6
_chemical_formula_sum 'Ba4 Mn2 Nb2 O12'
_cell_volume 280.24998709
_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 0.50000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.25000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb6 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.73080325 1.0
O O9 1 0.00000000 0.00000000 0.26919675 1.0
O O10 1 0.25409050 0.25409050 0.50000000 1.0
O O11 1 0.74590950 0.74590950 0.50000000 1.0
O O12 1 0.25409050 0.74590950 0.50000000 1.0
O O13 1 0.74590950 0.25409050 0.50000000 1.0
O O14 1 0.50000000 0.50000000 0.23080325 1.0
O O15 1 0.50000000 0.50000000 0.76919675 1.0
O O16 1 0.75409050 0.75409050 0.00000000 1.0
O O17 1 0.24590950 0.24590950 0.00000000 1.0
O O18 1 0.75409050 0.24590950 0.00000000 1.0
O O19 1 0.24590950 0.75409050 0.00000000 1.0
| [
[
6.366413219885535,
5.896165623531455,
0.0002422942518643677
],
[
3.182859995578809,
2.9486135176196075,
4.018355384885606
],
[
6.366419586821269,
5.896171520263165,
4.018311794164669
],
[
3.182897291470687,
2.948637104546446,
0.000277848336631603
],
... | [
[
5.914074469920855,
0,
-0.00003059649365631052
],
[
0.452861264678152,
5.896731709775593,
-0.00005659886528603578
],
[
0,
0,
8.036139
]
] | [
56,
56,
56,
56,
25,
25,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.961726 | 0.8069 | 0.004454 | 139 | 139 | [
"Ba",
"Mn",
"Nb",
"O"
] |
mp-997019 | mp-997019 | AgPbO2 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75842155
_cell_length_b 6.75842155
_cell_length_c 6.50055942
_cell_angle_alpha 81.88709522
_cell_angle_beta 81.88709522
_cell_angle_gamma 30.54550510
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPbO2
_chemical_formula_sum 'Ag2 Pb2 O4'
_cell_volume 149.27860811
_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 0.74968000 0.74968000 0.19532700 1
Ag Ag1 1 0.25032000 0.25032000 0.80467300 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.91236000 0.91236000 0.17037900 1
O O5 1 0.41239600 0.41239600 0.73793700 1
O O6 1 0.58760400 0.58760400 0.26206300 1
O O7 1 0.08764000 0.08764000 0.82962100 1
| # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03946600
_cell_length_b 3.56053000
_cell_length_c 6.50055942
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.41203336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPbO2
_chemical_formula_sum 'Ag4 Pb4 O8'
_cell_volume 298.55721608
_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
Ag Ag0 1 0.75032000 0.50000000 0.19532700 1.0
Ag Ag1 1 0.74968000 0.00000000 0.80467300 1.0
Ag Ag2 1 0.25032000 0.00000000 0.19532700 1.0
Ag Ag3 1 0.24968000 0.50000000 0.80467300 1.0
Pb Pb4 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.58764000 0.50000000 0.17037900 1.0
O O9 1 0.58760400 0.00000000 0.73793700 1.0
O O10 1 0.91239600 0.50000000 0.26206300 1.0
O O11 1 0.91236000 0.00000000 0.82962100 1.0
O O12 1 0.08764000 0.00000000 0.17037900 1.0
O O13 1 0.08760400 0.50000000 0.73793700 1.0
O O14 1 0.41239600 0.00000000 0.26206300 1.0
O O15 1 0.41236000 0.50000000 0.82962100 1.0
| [
[
0.8108652959115016,
1.256074494046911,
2.9695720744978926
],
[
2.3734170994341337,
5.174549505947514,
1.9335685686455693
],
[
1.7173910177279366,
2.4189277510451516e-16,
-0.46894728965996857
],
[
-0.125249820055119,
3.215311999997212,
-0.458693163768301
... | [
[
3.434782035455873,
0,
-0.9378945793199386
],
[
-0.250499640110238,
6.430623999994424,
-0.917386327536602
],
[
0,
0,
6.75842155
]
] | [
47,
47,
82,
82,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.997327 | 0.1343 | 0.03318 | 12 | 12 | [
"Ag",
"O",
"Pb"
] |
mp-1217781 | mp-1217781 | SrSmNiO4 | # generated using pymatgen
data_SrSmNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74325750
_cell_length_b 6.74325750
_cell_length_c 5.39752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.04885365
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmNiO4
_chemical_formula_sum 'Sr2 Sm2 Ni2 O8'
_cell_volume 179.35603913
_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 0.60503700 0.39496300 0.25000000 1
Sr Sr1 1 0.39496300 0.60503700 0.75000000 1
Sm Sm2 1 0.11521000 0.88479000 0.75000000 1
Sm Sm3 1 0.88479000 0.11521000 0.25000000 1
Ni Ni4 1 0.24970900 0.75029100 0.25000000 1
Ni Ni5 1 0.75029100 0.24970900 0.75000000 1
O O6 1 0.92800700 0.07199300 0.75000000 1
O O7 1 0.41071300 0.58928700 0.25000000 1
O O8 1 0.07199300 0.92800700 0.25000000 1
O O9 1 0.58928700 0.41071300 0.75000000 1
O O10 1 0.50000000 0.00000000 0.00000000 1
O O11 1 0.00000000 0.50000000 0.50000000 1
O O12 1 0.50000000 0.00000000 0.50000000 1
O O13 1 0.00000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_SrSmNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37246200
_cell_length_b 12.37023601
_cell_length_c 5.39752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSmNiO4
_chemical_formula_sum 'Sr4 Sm4 Ni4 O16'
_cell_volume 358.71207867
_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
Sr Sr0 1 0.50000000 0.89496300 0.25000000 1.0
Sr Sr1 1 0.00000000 0.60503700 0.75000000 1.0
Sr Sr2 1 0.00000000 0.39496300 0.25000000 1.0
Sr Sr3 1 0.50000000 0.10503700 0.75000000 1.0
Sm Sm4 1 0.00000000 0.88479000 0.75000000 1.0
Sm Sm5 1 0.50000000 0.61521000 0.25000000 1.0
Sm Sm6 1 0.50000000 0.38479000 0.75000000 1.0
Sm Sm7 1 0.00000000 0.11521000 0.25000000 1.0
Ni Ni8 1 0.00000000 0.75029100 0.25000000 1.0
Ni Ni9 1 0.50000000 0.74970900 0.75000000 1.0
Ni Ni10 1 0.50000000 0.25029100 0.25000000 1.0
Ni Ni11 1 0.00000000 0.24970900 0.75000000 1.0
O O12 1 0.50000000 0.57199300 0.75000000 1.0
O O13 1 0.00000000 0.58928700 0.25000000 1.0
O O14 1 0.00000000 0.92800700 0.25000000 1.0
O O15 1 0.50000000 0.91071300 0.75000000 1.0
O O16 1 0.25000000 0.75000000 0.00000000 1.0
O O17 1 0.75000000 0.75000000 0.50000000 1.0
O O18 1 0.25000000 0.75000000 0.50000000 1.0
O O19 1 0.75000000 0.75000000 0.00000000 1.0
O O20 1 0.00000000 0.07199300 0.75000000 1.0
O O21 1 0.50000000 0.08928700 0.25000000 1.0
O O22 1 0.50000000 0.42800700 0.25000000 1.0
O O23 1 0.00000000 0.41071300 0.75000000 1.0
O O24 1 0.75000000 0.25000000 0.00000000 1.0
O O25 1 0.25000000 0.25000000 0.50000000 1.0
O O26 1 0.75000000 0.25000000 0.50000000 1.0
O O27 1 0.25000000 0.25000000 0.00000000 1.0
| [
[
2.9814912032506626,
1.34938125,
0.12170493521258678
],
[
1.9462920616581996,
4.0481437499999995,
4.481389003150004
],
[
0.5677299099501515,
4.0481437499999995,
1.3072131492137546
],
[
4.360053354958711,
1.34938125,
3.2958807891488355
],
[
1.23051... | [
[
4.92778326490886,
0,
-2.14016356163741
],
[
2.0664795266675684e-15,
5.397525,
3.3050308572839085e-16
],
[
0,
0,
6.7432575
]
] | [
38,
38,
62,
62,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.618951 | 0 | 0.036459 | 63 | 63 | [
"Ni",
"O",
"Sm",
"Sr"
] |
mp-1210195 | mp-1210195 | NaCr(SO4)2 | # generated using pymatgen
data_NaCr(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81469922
_cell_length_b 4.81469922
_cell_length_c 7.47156948
_cell_angle_alpha 87.49627731
_cell_angle_beta 87.49627731
_cell_angle_gamma 65.23121247
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCr(SO4)2
_chemical_formula_sum 'Na1 Cr1 S2 O8'
_cell_volume 157.05578900
_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 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.36475800 0.36475800 0.78847000 1
S S3 1 0.63524200 0.63524200 0.21153000 1
O O4 1 0.29598900 0.29598900 0.61324600 1
O O5 1 0.70401100 0.70401100 0.38675400 1
O O6 1 0.70812900 0.23819100 0.80496500 1
O O7 1 0.29187100 0.76180900 0.19503500 1
O O8 1 0.76180900 0.29187100 0.19503500 1
O O9 1 0.23819100 0.70812900 0.80496500 1
O O10 1 0.24203500 0.24203500 0.94295500 1
O O11 1 0.75796500 0.75796500 0.05704500 1
| # generated using pymatgen
data_NaCr(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11089638
_cell_length_b 5.19024800
_cell_length_c 7.47156948
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.97285130
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCr(SO4)2
_chemical_formula_sum 'Na2 Cr2 S4 O16'
_cell_volume 314.11157758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.63524200 0.00000000 0.78847000 1.0
S S5 1 0.36475800 0.00000000 0.21153000 1.0
S S6 1 0.13524200 0.50000000 0.78847000 1.0
S S7 1 0.86475800 0.50000000 0.21153000 1.0
O O8 1 0.70401100 0.00000000 0.61324600 1.0
O O9 1 0.29598900 0.00000000 0.38675400 1.0
O O10 1 0.52684000 0.76503100 0.80496500 1.0
O O11 1 0.47316000 0.23496900 0.19503500 1.0
O O12 1 0.47316000 0.76503100 0.19503500 1.0
O O13 1 0.52684000 0.23496900 0.80496500 1.0
O O14 1 0.75796500 0.00000000 0.94295500 1.0
O O15 1 0.24203500 0.00000000 0.05704500 1.0
O O16 1 0.20401100 0.50000000 0.61324600 1.0
O O17 1 0.79598900 0.50000000 0.38675400 1.0
O O18 1 0.02684000 0.26503100 0.80496500 1.0
O O19 1 0.97316000 0.73496900 0.19503500 1.0
O O20 1 0.97316000 0.26503100 0.19503500 1.0
O O21 1 0.02684000 0.73496900 0.80496500 1.0
O O22 1 0.25796500 0.50000000 0.94295500 1.0
O O23 1 0.74203500 0.50000000 0.05704500 1.0
| [
[
0,
0,
3.73578474
],
[
0,
0,
0
],
[
4.332342861736525,
2.776047761263982,
1.847677873605534
],
[
2.4876452085367338,
1.594015555179172,
6.044545123481079
],
[
4.801346621341147,
3.076572645472461,
3.1858040858855836
],
[
2.01864144... | [
[
4.810103037743502,
0,
0.21032675854330626
],
[
2.0098850325297564,
4.3700633164431535,
0.21032675854330626
],
[
0,
0,
7.47156948
]
] | [
11,
24,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.168577 | 2.7232 | 0 | 12 | 12 | [
"Cr",
"Na",
"O",
"S"
] |
mp-64 | mp-64 | Ce | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47341063
_cell_length_b 3.47341063
_cell_length_c 5.28143800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.37680371
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_chemical_formula_sum Ce2
_cell_volume 51.95352816
_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
Ce Ce0 1 0.89903700 0.10096300 0.75000000 1
Ce Ce1 1 0.10096300 0.89903700 0.25000000 1
| # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18740600
_cell_length_b 6.17242000
_cell_length_c 5.28143800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_chemical_formula_sum Ce4
_cell_volume 103.90705623
_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
Ce Ce0 1 0.00000000 0.10096300 0.25000000 1.0
Ce Ce1 1 0.50000000 0.39903700 0.75000000 1.0
Ce Ce2 1 0.50000000 0.60096300 0.25000000 1.0
Ce Ce3 1 0.00000000 0.89903700 0.75000000 1.0
| [
[
-2.868661836866726e-16,
0.6231860401582051,
1.3203595000000001
],
[
1.5937029992198075,
2.4630239583472098,
3.9610785000000006
]
] | [
[
3.187405998439615,
0,
9.029186333378067e-16
],
[
-1.5937029992198073,
3.086209998505414,
2.1268506050769457e-16
],
[
0,
0,
5.281438
]
] | [
58,
58
] | [
1,
1,
1
] | 0.039662 | 0 | 0.039662 | 63 | 63 | [
"Ce"
] |
mp-864941 | mp-864941 | MgSc2 | # generated using pymatgen
data_MgSc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50019098
_cell_length_b 8.50019098
_cell_length_c 5.15151600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.41198290
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2
_chemical_formula_sum 'Mg2 Sc4'
_cell_volume 142.96813499
_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 0.94084900 0.05915100 0.75000000 1
Mg Mg1 1 0.05915100 0.94084900 0.25000000 1
Sc Sc2 1 0.60535200 0.39464800 0.75000000 1
Sc Sc3 1 0.27553000 0.72447000 0.75000000 1
Sc Sc4 1 0.39464800 0.60535200 0.25000000 1
Sc Sc5 1 0.72447000 0.27553000 0.25000000 1
| # generated using pymatgen
data_MgSc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32941600
_cell_length_b 16.67117200
_cell_length_c 5.15151600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2
_chemical_formula_sum 'Mg4 Sc8'
_cell_volume 285.93627005
_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
Mg Mg0 1 0.50000000 0.55915100 0.75000000 1.0
Mg Mg1 1 0.00000000 0.94084900 0.25000000 1.0
Mg Mg2 1 0.00000000 0.05915100 0.75000000 1.0
Mg Mg3 1 0.50000000 0.44084900 0.25000000 1.0
Sc Sc4 1 0.50000000 0.89464800 0.75000000 1.0
Sc Sc5 1 0.00000000 0.72447000 0.75000000 1.0
Sc Sc6 1 0.00000000 0.60535200 0.25000000 1.0
Sc Sc7 1 0.50000000 0.77553000 0.25000000 1.0
Sc Sc8 1 0.00000000 0.39464800 0.75000000 1.0
Sc Sc9 1 0.50000000 0.22447000 0.75000000 1.0
Sc Sc10 1 0.50000000 0.10535200 0.25000000 1.0
Sc Sc11 1 0.00000000 0.27553000 0.25000000 1.0
| [
[
3.0718177329610805,
3.8636369999999998,
6.881125674798858
],
[
0.19312460418449806,
1.287879,
0.9670204904804144
],
[
1.9764393736757508,
3.8636369999999998,
1.3963076075690972
],
[
0.8995895621537223,
3.8636369999999998,
4.504457333638798
],
[
1... | [
[
3.2649423371455786,
0,
-0.6520448147207291
],
[
8.284269559771587e-16,
5.151516,
3.1543937900781884e-16
],
[
0,
0,
8.50019098
]
] | [
12,
12,
21,
21,
21,
21
] | [
1,
1,
1
] | -0.038768 | 0 | 0 | 63 | 63 | [
"Mg",
"Sc"
] |
mp-756030 | mp-756030 | GdTmO3 | # generated using pymatgen
data_GdTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69140800
_cell_length_b 5.94978800
_cell_length_c 8.33352700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTmO3
_chemical_formula_sum 'Gd4 Tm4 O12'
_cell_volume 282.19548325
_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
Gd Gd0 1 0.98674100 0.05314600 0.25000000 1
Gd Gd1 1 0.48674100 0.44685400 0.75000000 1
Gd Gd2 1 0.51325900 0.55314600 0.25000000 1
Gd Gd3 1 0.01325900 0.94685400 0.75000000 1
Tm Tm4 1 0.50000000 0.00000000 0.00000000 1
Tm Tm5 1 0.50000000 0.00000000 0.50000000 1
Tm Tm6 1 0.00000000 0.50000000 0.00000000 1
Tm Tm7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.63787500 0.06885100 0.75000000 1
O O9 1 0.18014800 0.18377500 0.57133100 1
O O10 1 0.18014800 0.18377500 0.92866900 1
O O11 1 0.68014800 0.31622500 0.07133100 1
O O12 1 0.68014800 0.31622500 0.42866900 1
O O13 1 0.13787500 0.43114900 0.25000000 1
O O14 1 0.86212500 0.56885100 0.75000000 1
O O15 1 0.31985200 0.68377500 0.92866900 1
O O16 1 0.31985200 0.68377500 0.57133100 1
O O17 1 0.81985200 0.81622500 0.07133100 1
O O18 1 0.81985200 0.81622500 0.42866900 1
O O19 1 0.36212500 0.93114900 0.25000000 1
| # generated using pymatgen
data_GdTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69140800
_cell_length_b 5.94978800
_cell_length_c 8.33352700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTmO3
_chemical_formula_sum 'Gd4 Tm4 O12'
_cell_volume 282.19548325
_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
Gd Gd0 1 0.98674100 0.05314600 0.25000000 1.0
Gd Gd1 1 0.48674100 0.44685400 0.75000000 1.0
Gd Gd2 1 0.51325900 0.55314600 0.25000000 1.0
Gd Gd3 1 0.01325900 0.94685400 0.75000000 1.0
Tm Tm4 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm6 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.63787500 0.06885100 0.75000000 1.0
O O9 1 0.18014800 0.18377500 0.57133100 1.0
O O10 1 0.18014800 0.18377500 0.92866900 1.0
O O11 1 0.68014800 0.31622500 0.07133100 1.0
O O12 1 0.68014800 0.31622500 0.42866900 1.0
O O13 1 0.13787500 0.43114900 0.25000000 1.0
O O14 1 0.86212500 0.56885100 0.75000000 1.0
O O15 1 0.31985200 0.68377500 0.92866900 1.0
O O16 1 0.31985200 0.68377500 0.57133100 1.0
O O17 1 0.81985200 0.81622500 0.07133100 1.0
O O18 1 0.81985200 0.81622500 0.42866900 1.0
O O19 1 0.36212500 0.93114900 0.25000000 1.0
| [
[
5.615945621328,
0.316207433048,
2.0833817500000005
],
[
2.770241621328,
2.658686566952,
6.25014525
],
[
2.921166378672,
3.291101433048,
2.0833817500000005
],
[
0.07546237867199965,
5.633580566951999,
6.25014525
],
[
2.845704,
0,
1.7424911... | [
[
5.691408,
0,
3.4849822949208196e-16
],
[
-3.643194414902666e-16,
5.949788,
3.643194414902666e-16
],
[
0,
0,
8.333527
]
] | [
64,
64,
64,
64,
69,
69,
69,
69,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.926228 | 3.2167 | 0.067847 | 62 | 62 | [
"Gd",
"O",
"Tm"
] |
mp-1228506 | mp-1228506 | Al4VNi15 | # generated using pymatgen
data_Al4VNi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54213100
_cell_length_b 3.54213100
_cell_length_c 17.96339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4VNi15
_chemical_formula_sum 'Al4 V1 Ni15'
_cell_volume 225.38117217
_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 0.00000000 0.00000000 0.20187600 1
Al Al1 1 0.00000000 0.00000000 0.39994600 1
Al Al2 1 0.00000000 0.00000000 0.60005400 1
Al Al3 1 0.00000000 0.00000000 0.79812400 1
V V4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.50000000 0.19938900 1
Ni Ni7 1 0.50000000 0.50000000 0.39926200 1
Ni Ni8 1 0.50000000 0.50000000 0.60073800 1
Ni Ni9 1 0.50000000 0.50000000 0.80061100 1
Ni Ni10 1 0.50000000 0.00000000 0.09705300 1
Ni Ni11 1 0.50000000 0.00000000 0.29991600 1
Ni Ni12 1 0.50000000 0.00000000 0.50000000 1
Ni Ni13 1 0.50000000 0.00000000 0.70008400 1
Ni Ni14 1 0.50000000 0.00000000 0.90294700 1
Ni Ni15 1 0.00000000 0.50000000 0.09705300 1
Ni Ni16 1 0.00000000 0.50000000 0.29991600 1
Ni Ni17 1 0.00000000 0.50000000 0.50000000 1
Ni Ni18 1 0.00000000 0.50000000 0.70008400 1
Ni Ni19 1 0.00000000 0.50000000 0.90294700 1
| # generated using pymatgen
data_Al4VNi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54213100
_cell_length_b 3.54213100
_cell_length_c 17.96339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4VNi15
_chemical_formula_sum 'Al4 V1 Ni15'
_cell_volume 225.38117217
_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 0.00000000 0.00000000 0.20187600 1.0
Al Al1 1 0.00000000 0.00000000 0.39994600 1.0
Al Al2 1 0.00000000 0.00000000 0.60005400 1.0
Al Al3 1 0.00000000 0.00000000 0.79812400 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.50000000 0.19938900 1.0
Ni Ni7 1 0.50000000 0.50000000 0.39926200 1.0
Ni Ni8 1 0.50000000 0.50000000 0.60073800 1.0
Ni Ni9 1 0.50000000 0.50000000 0.80061100 1.0
Ni Ni10 1 0.50000000 0.00000000 0.09705300 1.0
Ni Ni11 1 0.50000000 0.00000000 0.29991600 1.0
Ni Ni12 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni13 1 0.50000000 0.00000000 0.70008400 1.0
Ni Ni14 1 0.50000000 0.00000000 0.90294700 1.0
Ni Ni15 1 0.00000000 0.50000000 0.09705300 1.0
Ni Ni16 1 0.00000000 0.50000000 0.29991600 1.0
Ni Ni17 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni18 1 0.00000000 0.50000000 0.70008400 1.0
Ni Ni19 1 0.00000000 0.50000000 0.90294700 1.0
| [
[
0,
0,
3.626378127144
],
[
0,
0,
7.184387576724001
],
[
0,
0,
10.779006423276
],
[
0,
0,
14.337015872856
],
[
0,
0,
0
],
[
1.7710655,
1.7710655,
2.1689296956553066e-16
],
[
1.7710655,
1.7710655,
3.5817031662... | [
[
3.542131,
0,
2.1689296956553066e-16
],
[
-2.1689296956553066e-16,
3.542131,
2.1689296956553066e-16
],
[
0,
0,
17.963394
]
] | [
13,
13,
13,
13,
23,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.408929 | 0 | 0.003029 | 123 | 123 | [
"Al",
"Ni",
"V"
] |
mp-542388 | mp-542388 | Lu7Te | # generated using pymatgen
data_Lu7Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41519584
_cell_length_b 6.41519584
_cell_length_c 19.97480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.08329292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu7Te
_chemical_formula_sum 'Lu14 Te2'
_cell_volume 458.69764462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.98005800 0.01994200 0.89084500 1
Lu Lu1 1 0.01994200 0.98005800 0.10915500 1
Lu Lu2 1 0.01994200 0.98005800 0.39084500 1
Lu Lu3 1 0.98005800 0.01994200 0.60915500 1
Lu Lu4 1 0.75503600 0.24496400 0.35545700 1
Lu Lu5 1 0.24496400 0.75503600 0.64454300 1
Lu Lu6 1 0.24496400 0.75503600 0.85545700 1
Lu Lu7 1 0.75503600 0.24496400 0.14454300 1
Lu Lu8 1 0.64240300 0.35759700 0.98754600 1
Lu Lu9 1 0.35759700 0.64240300 0.01245400 1
Lu Lu10 1 0.35759700 0.64240300 0.48754600 1
Lu Lu11 1 0.64240300 0.35759700 0.51245400 1
Lu Lu12 1 0.56266300 0.43733700 0.75000000 1
Lu Lu13 1 0.43733700 0.56266300 0.25000000 1
Te Te14 1 0.85135200 0.14864800 0.75000000 1
Te Te15 1 0.14864800 0.85135200 0.25000000 1
| # generated using pymatgen
data_Lu7Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74232400
_cell_length_b 12.27248800
_cell_length_c 19.97480300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu7Te
_chemical_formula_sum 'Lu28 Te4'
_cell_volume 917.39528937
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.01994200 0.39084500 1.0
Lu Lu1 1 0.50000000 0.48005800 0.60915500 1.0
Lu Lu2 1 0.50000000 0.48005800 0.89084500 1.0
Lu Lu3 1 0.00000000 0.01994200 0.10915500 1.0
Lu Lu4 1 0.00000000 0.24496400 0.85545700 1.0
Lu Lu5 1 0.50000000 0.25503600 0.14454300 1.0
Lu Lu6 1 0.50000000 0.25503600 0.35545700 1.0
Lu Lu7 1 0.00000000 0.24496400 0.64454300 1.0
Lu Lu8 1 0.00000000 0.35759700 0.48754600 1.0
Lu Lu9 1 0.50000000 0.14240300 0.51245400 1.0
Lu Lu10 1 0.50000000 0.14240300 0.98754600 1.0
Lu Lu11 1 0.00000000 0.35759700 0.01245400 1.0
Lu Lu12 1 0.00000000 0.43733700 0.25000000 1.0
Lu Lu13 1 0.50000000 0.06266300 0.75000000 1.0
Lu Lu14 1 0.50000000 0.51994200 0.39084500 1.0
Lu Lu15 1 0.00000000 0.98005800 0.60915500 1.0
Lu Lu16 1 0.00000000 0.98005800 0.89084500 1.0
Lu Lu17 1 0.50000000 0.51994200 0.10915500 1.0
Lu Lu18 1 0.50000000 0.74496400 0.85545700 1.0
Lu Lu19 1 0.00000000 0.75503600 0.14454300 1.0
Lu Lu20 1 0.00000000 0.75503600 0.35545700 1.0
Lu Lu21 1 0.50000000 0.74496400 0.64454300 1.0
Lu Lu22 1 0.50000000 0.85759700 0.48754600 1.0
Lu Lu23 1 0.00000000 0.64240300 0.51245400 1.0
Lu Lu24 1 0.00000000 0.64240300 0.98754600 1.0
Lu Lu25 1 0.50000000 0.85759700 0.01245400 1.0
Lu Lu26 1 0.50000000 0.93733700 0.25000000 1.0
Lu Lu27 1 0.00000000 0.56266300 0.75000000 1.0
Te Te28 1 0.00000000 0.14864800 0.25000000 1.0
Te Te29 1 0.50000000 0.35135200 0.75000000 1.0
Te Te30 1 0.50000000 0.64864800 0.25000000 1.0
Te Te31 1 0.00000000 0.85135200 0.75000000 1.0
| [
[
6.380444757426379e-16,
0.24473795572017634,
2.1803496214649982
],
[
1.8711620000892437,
5.891506044886002,
17.794453378535003
],
[
1.8711620000892437,
5.891506044886002,
12.167751121465002
],
[
6.380444757426379e-16,
0.24473795572017634,
7.80705187853500... | [
[
3.742324000178487,
0,
1.0601141095306402e-15
],
[
-1.8711620000892433,
6.136244000606179,
3.9281745256797073e-16
],
[
0,
0,
19.974803
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
52,
52
] | [
1,
1,
1
] | -0.355939 | 0 | 0.007582 | 63 | 63 | [
"Lu",
"Te"
] |
mp-1225512 | mp-1225512 | DyHoC4 | # generated using pymatgen
data_DyHoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64997600
_cell_length_b 3.64997600
_cell_length_c 6.20009800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoC4
_chemical_formula_sum 'Dy1 Ho1 C4'
_cell_volume 82.59971935
_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 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.00000000 0.00000000 0.39488600 1
C C3 1 0.50000000 0.50000000 0.89474200 1
C C4 1 0.50000000 0.50000000 0.10525800 1
C C5 1 0.00000000 0.00000000 0.60511400 1
| # generated using pymatgen
data_DyHoC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64997600
_cell_length_b 3.64997600
_cell_length_c 6.20009800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoC4
_chemical_formula_sum 'Dy1 Ho1 C4'
_cell_volume 82.59971935
_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 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.00000000 0.00000000 0.39488600 1.0
C C3 1 0.50000000 0.50000000 0.89474200 1.0
C C4 1 0.50000000 0.50000000 0.10525800 1.0
C C5 1 0.00000000 0.00000000 0.60511400 1.0
| [
[
0,
0,
0
],
[
1.8249879999999998,
1.824988,
3.1000490000000003
],
[
0,
0,
2.448331898828
],
[
1.8249879999999998,
1.824988,
5.547488084716
],
[
1.8249879999999998,
1.824988,
0.6526099152840003
],
[
0,
0,
3.751766101172
]
... | [
[
3.649976,
0,
2.23496571268233e-16
],
[
-2.23496571268233e-16,
3.649976,
2.23496571268233e-16
],
[
0,
0,
6.200098
]
] | [
66,
67,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.192317 | 0 | 0.066117 | 123 | 123 | [
"C",
"Dy",
"Ho"
] |
mp-755699 | mp-755699 | Li4CrCu3O8 | # generated using pymatgen
data_Li4CrCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.14217904
_cell_length_b 10.14144136
_cell_length_c 14.33816371
_cell_angle_alpha 19.50460015
_cell_angle_beta 19.50353647
_cell_angle_gamma 33.61800238
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrCu3O8
_chemical_formula_sum 'Li4 Cr1 Cu3 O8'
_cell_volume 142.33199108
_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 0.99999800 0.00000000 0.50000200 1
Li Li1 1 0.99999800 0.50000000 0.50000000 1
Li Li2 1 0.49999800 0.99999800 0.50000200 1
Li Li3 1 0.49999900 0.49999700 0.50000200 1
Cr Cr4 1 0.00002400 0.00002200 0.99997200 1
Cu Cu5 1 0.99999900 0.50000400 0.99999700 1
Cu Cu6 1 0.50000100 0.99999200 0.00000400 1
Cu Cu7 1 0.49999300 0.49999600 0.00000800 1
O O8 1 0.99980200 0.99968300 0.25856200 1
O O9 1 0.99997900 0.50698200 0.25229000 1
O O10 1 0.50700500 0.99992000 0.25233200 1
O O11 1 0.00019400 0.00031300 0.74144200 1
O O12 1 0.49360000 0.49355500 0.26553600 1
O O13 1 0.00001900 0.49301300 0.74771500 1
O O14 1 0.49299300 0.00008100 0.74766900 1
O O15 1 0.50639800 0.50644100 0.73446800 1
| # generated using pymatgen
data_Li4CrCu3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86450525
_cell_length_b 5.86450525
_cell_length_c 14.33816371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrCu3O8
_chemical_formula_sum 'Li12 Cr3 Cu9 O24'
_cell_volume 427.05806207
_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
Li Li0 1 0.66666667 0.33333333 0.83333333 1.0
Li Li1 1 0.83333333 0.66666667 0.16666667 1.0
Li Li2 1 0.16666667 0.83333333 0.83333333 1.0
Li Li3 1 0.66666667 0.83333333 0.83333333 1.0
Li Li4 1 0.33333333 0.66666667 0.16666667 1.0
Li Li5 1 0.50000000 0.00000000 0.50000000 1.0
Li Li6 1 0.83333333 0.16666667 0.16666667 1.0
Li Li7 1 0.33333333 0.16666667 0.16666667 1.0
Li Li8 1 1.00000000 1.00000000 0.50000000 1.0
Li Li9 1 0.16666667 0.33333333 0.83333333 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.66666667 0.33333333 0.33333333 1.0
Cr Cr14 1 0.33333333 0.66666667 0.66666667 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu16 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu17 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu18 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu19 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu20 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu21 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu22 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu23 1 0.33333333 0.16666667 0.66666667 1.0
O O24 1 0.66666667 0.33333333 0.59154533 1.0
O O25 1 0.83566083 0.67132167 0.92359067 1.0
O O26 1 0.83566083 0.16433917 0.92359067 1.0
O O27 1 0.66666667 0.33333333 0.07512133 1.0
O O28 1 0.32867833 0.16433917 0.92359067 1.0
O O29 1 0.49767250 0.99534500 0.74307600 1.0
O O30 1 0.49767250 0.50232750 0.74307600 1.0
O O31 1 0.00465500 0.50232750 0.74307600 1.0
O O32 1 0.33333333 0.66666667 0.92487867 1.0
O O33 1 0.50232750 0.00465500 0.25692400 1.0
O O34 1 0.50232750 0.49767250 0.25692400 1.0
O O35 1 0.33333333 0.66666667 0.40845467 1.0
O O36 1 0.99534500 0.49767250 0.25692400 1.0
O O37 1 0.16433917 0.32867833 0.07640933 1.0
O O38 1 0.16433917 0.83566083 0.07640933 1.0
O O39 1 0.67132167 0.83566083 0.07640933 1.0
O O40 1 0.00000000 0.00000000 0.25821200 1.0
O O41 1 0.16899417 0.33798833 0.59025733 1.0
O O42 1 0.16899417 0.83100583 0.59025733 1.0
O O43 1 0.00000000 0.00000000 0.74178800 1.0
O O44 1 0.66201167 0.83100583 0.59025733 1.0
O O45 1 0.83100583 0.66201167 0.40974267 1.0
O O46 1 0.83100583 0.16899417 0.40974267 1.0
O O47 1 0.33798833 0.16899417 0.40974267 1.0
| [
[
3.3804155517210988,
2.393630748042385,
5.851426680488533
],
[
5.917957780064774,
2.393621173519393,
10.241507946723365
],
[
4.223255053030917,
4.78726149608477,
10.24186299487492
],
[
5.075108110518364,
0.00000478726149569094,
5.851059917881355
],
[
... | [
[
5.0751114999305615,
0,
2.9219339236312285
],
[
1.6856993030656386,
4.7872614960847715,
2.9226323294050234
],
[
0,
0,
5.858275420205125
]
] | [
3,
3,
3,
3,
24,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.624257 | 0 | 0.065834 | 166 | 166 | [
"Cr",
"Cu",
"Li",
"O"
] |
mp-30350 | mp-30350 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62462543
_cell_length_b 4.62462543
_cell_length_c 4.62462543
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li2 Ag1 Sn1'
_cell_volume 69.93823858
_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 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54020800
_cell_length_b 6.54020800
_cell_length_c 6.54020800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2AgSn
_chemical_formula_sum 'Li8 Ag4 Sn4'
_cell_volume 279.75295484
_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 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.335014368455844,
0.9439977129166033,
2.312312715
],
[
4.005043105367532,
2.8319931387498114,
6.936938145
],
[
0,
0,
0
],
[
2.6700287369116884,
1.887995425833208,
4.62462543
]
] | [
[
4.005043105367533,
0,
2.3123127150000005
],
[
1.3350143684558435,
3.775990851666415,
2.3123127150000005
],
[
0,
0,
4.624625429999999
]
] | [
3,
3,
47,
50
] | [
1,
1,
1
] | -0.316576 | 0 | 0.057039 | 225 | 225 | [
"Ag",
"Li",
"Sn"
] |
mp-752757 | mp-752757 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87780700
_cell_length_b 4.85702000
_cell_length_c 10.01471028
_cell_angle_alpha 61.44970906
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 208.41271388
_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 0.76354400 0.33599800 0.17319000 1
V V1 1 0.23953500 0.67655100 0.31301300 1
V V2 1 0.23645600 0.33599800 0.67319000 1
V V3 1 0.76046500 0.67655100 0.81301300 1
O O4 1 0.04450100 0.59954000 0.19251800 1
O O5 1 0.95549900 0.59954000 0.69251800 1
F F6 1 0.46874600 0.03630900 0.18299500 1
F F7 1 0.53906400 0.39164000 0.32354100 1
F F8 1 0.96850800 0.95846900 0.32670000 1
F F9 1 0.41912400 0.68398300 0.49054200 1
F F10 1 0.06822900 0.31825100 0.49944800 1
F F11 1 0.53125400 0.03630900 0.68299500 1
F F12 1 0.03149200 0.95846900 0.82670000 1
F F13 1 0.46093600 0.39164000 0.82354100 1
F F14 1 0.58087600 0.68398300 0.99054200 1
F F15 1 0.93177100 0.31825100 0.99944800 1
| # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85702000
_cell_length_b 4.87780700
_cell_length_c 10.01471028
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.55029094
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 208.41271379
_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 0.66400200 0.23645600 0.17319000 1.0
V V1 1 0.32344900 0.76046500 0.31301300 1.0
V V2 1 0.66400200 0.76354400 0.67319000 1.0
V V3 1 0.32344900 0.23953500 0.81301300 1.0
O O4 1 0.40046000 0.95549900 0.19251800 1.0
O O5 1 0.40046000 0.04450100 0.69251800 1.0
F F6 1 0.96369100 0.53125400 0.18299500 1.0
F F7 1 0.60836000 0.46093600 0.32354100 1.0
F F8 1 0.04153100 0.03149200 0.32670000 1.0
F F9 1 0.31601700 0.58087600 0.49054200 1.0
F F10 1 0.68174900 0.93177100 0.49944800 1.0
F F11 1 0.96369100 0.46874600 0.68299500 1.0
F F12 1 0.04153100 0.96850800 0.82670000 1.0
F F13 1 0.60836000 0.53906400 0.82354100 1.0
F F14 1 0.31601700 0.41912400 0.99054200 1.0
F F15 1 0.68174900 0.06822900 0.99944800 1.0
| [
[
2.4730564536795665,
3.7244202680079996,
7.293473492716832
],
[
4.806176965146404,
1.168405499745,
6.0821731460945445
],
[
0.04462485898412328,
1.1533867319920001,
2.8753666310628767
],
[
2.3777453704509597,
3.7094015002549994,
1.6640662844405893
],
[... | [
[
4.856863189390888,
0,
0.039028706611577965
],
[
-2.9867953647042764e-16,
4.877807,
2.9867953647042764e-16
],
[
0,
0,
8.797185016696334
]
] | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.004134 | 1.2882 | 0.042437 | 7 | 7 | [
"F",
"O",
"V"
] |
mp-27609 | mp-27609 | U3Fe2Si7 | # generated using pymatgen
data_U3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.27028149
_cell_length_b 12.27028149
_cell_length_c 4.02515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.26339633
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Fe2Si7
_chemical_formula_sum 'U3 Fe2 Si7'
_cell_volume 194.66667378
_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 0.00000000 0.00000000 0.50000000 1
U U1 1 0.31515400 0.68484600 0.00000000 1
U U2 1 0.68484600 0.31515400 0.00000000 1
Fe Fe3 1 0.12772900 0.87227100 0.50000000 1
Fe Fe4 1 0.87227100 0.12772900 0.50000000 1
Si Si5 1 0.22183200 0.77816800 0.50000000 1
Si Si6 1 0.77816800 0.22183200 0.50000000 1
Si Si7 1 0.08656900 0.91343100 0.00000000 1
Si Si8 1 0.91343100 0.08656900 0.00000000 1
Si Si9 1 0.41399100 0.58600900 0.50000000 1
Si Si10 1 0.50000000 0.50000000 0.00000000 1
Si Si11 1 0.58600900 0.41399100 0.50000000 1
| # generated using pymatgen
data_U3Fe2Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99471600
_cell_length_b 24.21325000
_cell_length_c 4.02515500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3Fe2Si7
_chemical_formula_sum 'U6 Fe4 Si14'
_cell_volume 389.33334757
_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
U U0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.68484600 0.00000000 1.0
U U2 1 0.50000000 0.81515400 0.00000000 1.0
U U3 1 0.50000000 0.50000000 0.50000000 1.0
U U4 1 0.50000000 0.18484600 0.00000000 1.0
U U5 1 0.00000000 0.31515400 0.00000000 1.0
Fe Fe6 1 0.00000000 0.87227100 0.50000000 1.0
Fe Fe7 1 0.50000000 0.62772900 0.50000000 1.0
Fe Fe8 1 0.50000000 0.37227100 0.50000000 1.0
Fe Fe9 1 0.00000000 0.12772900 0.50000000 1.0
Si Si10 1 0.00000000 0.77816800 0.50000000 1.0
Si Si11 1 0.50000000 0.72183200 0.50000000 1.0
Si Si12 1 0.00000000 0.91343100 0.00000000 1.0
Si Si13 1 0.50000000 0.58656900 0.00000000 1.0
Si Si14 1 0.00000000 0.58600900 0.50000000 1.0
Si Si15 1 0.50000000 0.00000000 0.00000000 1.0
Si Si16 1 0.50000000 0.91399100 0.50000000 1.0
Si Si17 1 0.50000000 0.27816800 0.50000000 1.0
Si Si18 1 0.00000000 0.22183200 0.50000000 1.0
Si Si19 1 0.50000000 0.41343100 0.00000000 1.0
Si Si20 1 0.00000000 0.08656900 0.00000000 1.0
Si Si21 1 0.50000000 0.08600900 0.50000000 1.0
Si Si22 1 0.00000000 0.50000000 0.00000000 1.0
Si Si23 1 0.00000000 0.41399100 0.50000000 1.0
| [
[
7.705291220664652e-16,
2.0125775,
1.232348296705491e-16
],
[
1.242159305739111,
4.025155,
7.52912442411161
],
[
2.6992766453803734,
5.4280774903176084e-33,
4.090896681164382
],
[
0.5034356726005417,
2.0125775000000004,
3.0514844601920084
],
[
3.4... | [
[
3.9414359511194825,
0,
-0.6502603847240085
],
[
1.5410582441329304e-15,
4.025155,
2.464696593410982e-16
],
[
0,
0,
12.27028149
]
] | [
92,
92,
92,
26,
26,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.405118 | 0 | 0 | 65 | 65 | [
"Fe",
"Si",
"U"
] |
mp-1228384 | mp-1228384 | Ba2PrNbO6 | # generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19158820
_cell_length_b 6.19158820
_cell_length_c 6.19158820
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrNbO6
_chemical_formula_sum 'Ba2 Pr1 Nb1 O6'
_cell_volume 167.83834679
_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 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76872500 0.23127500 0.23127500 1
O O5 1 0.23127500 0.76872500 0.76872500 1
O O6 1 0.23127500 0.23127500 0.76872500 1
O O7 1 0.76872500 0.76872500 0.23127500 1
O O8 1 0.23127500 0.76872500 0.23127500 1
O O9 1 0.76872500 0.23127500 0.76872500 1
| # generated using pymatgen
data_Ba2PrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75622801
_cell_length_b 8.75622801
_cell_length_c 8.75622801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2PrNbO6
_chemical_formula_sum 'Ba8 Pr4 Nb4 O24'
_cell_volume 671.35338834
_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
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23127500 0.00000000 1.0
O O17 1 0.00000000 0.76872500 0.00000000 1.0
O O18 1 0.73127500 0.50000000 0.00000000 1.0
O O19 1 0.76872500 0.00000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.73127500 1.0
O O21 1 0.00000000 0.50000000 0.26872500 1.0
O O22 1 0.00000000 0.73127500 0.50000000 1.0
O O23 1 0.00000000 0.26872500 0.50000000 1.0
O O24 1 0.73127500 0.00000000 0.50000000 1.0
O O25 1 0.76872500 0.50000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.23127500 1.0
O O27 1 0.00000000 0.00000000 0.76872500 1.0
O O28 1 0.50000000 0.23127500 0.50000000 1.0
O O29 1 0.50000000 0.76872500 0.50000000 1.0
O O30 1 0.23127500 0.50000000 0.50000000 1.0
O O31 1 0.26872500 0.00000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.23127500 1.0
O O33 1 0.50000000 0.50000000 0.76872500 1.0
O O34 1 0.50000000 0.73127500 0.00000000 1.0
O O35 1 0.50000000 0.26872500 0.00000000 1.0
O O36 1 0.23127500 0.00000000 0.00000000 1.0
O O37 1 0.26872500 0.50000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.73127500 1.0
O O39 1 0.50000000 0.00000000 0.26872500 1.0
| [
[
5.362072670971966,
3.7915579468593408,
9.287382300000003
],
[
1.787357556990654,
1.2638526489531163,
3.0957941
],
[
3.5747151139813114,
2.527705297906228,
6.191588200000002
],
[
0,
0,
0
],
[
2.614099794976683,
3.88622051026593,
4.52775366... | [
[
5.362072670971966,
0,
3.0957941000000013
],
[
1.7873575569906555,
5.055410595812454,
3.095794100000001
],
[
0,
0,
6.1915882
]
] | [
56,
56,
59,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.336285 | 2.8578 | 0.019589 | 225 | 225 | [
"Ba",
"Nb",
"O",
"Pr"
] |
mp-1218709 | mp-1218709 | Sr2NiO3F | # generated using pymatgen
data_Sr2NiO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11198528
_cell_length_b 7.11198528
_cell_length_c 7.11198528
_cell_angle_alpha 148.72243516
_cell_angle_beta 148.72243516
_cell_angle_gamma 44.82002819
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiO3F
_chemical_formula_sum 'Sr2 Ni1 O3 F1'
_cell_volume 96.66703466
_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 0.63591400 0.63591400 0.00000000 1
Sr Sr1 1 0.36124000 0.36124000 0.00000000 1
Ni Ni2 1 0.98071500 0.98071500 0.00000000 1
O O3 1 0.50234200 0.00234200 0.50000000 1
O O4 1 0.00234200 0.50234200 0.50000000 1
O O5 1 0.82745000 0.82745000 0.00000000 1
F F6 1 0.17249700 0.17249700 0.00000000 1
| # generated using pymatgen
data_Sr2NiO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83438000
_cell_length_b 3.83438000
_cell_length_c 13.14976800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiO3F
_chemical_formula_sum 'Sr4 Ni2 O6 F2'
_cell_volume 193.33406939
_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 0.50000000 0.50000000 0.13591400 1.0
Sr Sr1 1 0.00000000 0.00000000 0.36124000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.63591400 1.0
Sr Sr3 1 0.50000000 0.50000000 0.86124000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.48071500 1.0
Ni Ni5 1 0.00000000 0.00000000 0.98071500 1.0
O O6 1 0.50000000 0.00000000 0.00234200 1.0
O O7 1 0.00000000 0.50000000 0.00234200 1.0
O O8 1 0.50000000 0.50000000 0.32745000 1.0
O O9 1 0.00000000 0.50000000 0.50234200 1.0
O O10 1 0.50000000 0.00000000 0.50234200 1.0
O O11 1 0.00000000 0.00000000 0.82745000 1.0
F F12 1 0.00000000 0.00000000 0.17249700 1.0
F F13 1 0.50000000 0.50000000 0.67249700 1.0
| [
[
2.1640665769789735,
2.3408488481449816,
0.6186239886152892
],
[
1.2293288247591407,
1.3297525104084722,
4.391482641040435
],
[
3.337452160263705,
3.610088122149387,
4.810262805228574
],
[
1.8541862535640539,
0.0086210839867584,
-0.48834921010953336
],
... | [
[
3.6924324777427358,
0,
-1.0336403554716227
],
[
-0.2893519087051413,
3.681077705703887,
-1.0336403555624956
],
[
0,
0,
7.11198528
]
] | [
38,
38,
28,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.595783 | 0 | 0.02692 | 107 | 107 | [
"F",
"Ni",
"O",
"Sr"
] |
mp-1518239 | mp-1518239 | BaNaEuWO6 | # generated using pymatgen
data_BaNaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02595538
_cell_length_b 6.02595538
_cell_length_c 6.02595538
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaEuWO6
_chemical_formula_sum 'Ba1 Na1 Eu1 W1 O6'
_cell_volume 154.72579974
_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 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Eu Eu2 1 -0.00000000 -0.00000000 -0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.72980564 0.27019436 0.27019436 1
O O5 1 0.27019436 0.72980564 0.72980564 1
O O6 1 0.72980564 0.27019436 0.72980564 1
O O7 1 0.27019436 0.72980564 0.27019436 1
O O8 1 0.72980564 0.72980564 0.27019436 1
O O9 1 0.27019436 0.27019436 0.72980564 1
| # generated using pymatgen
data_BaNaEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52198782
_cell_length_b 8.52198782
_cell_length_c 8.52198782
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaEuWO6
_chemical_formula_sum 'Ba4 Na4 Eu4 W4 O24'
_cell_volume 618.90319997
_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
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Na Na4 1 0.75000000 0.25000000 0.25000000 1.0
Na Na5 1 0.75000000 0.75000000 0.75000000 1.0
Na Na6 1 0.25000000 0.25000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Eu Eu8 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.27019436 1.0
O O17 1 0.00000000 0.00000000 0.72980564 1.0
O O18 1 0.00000000 0.77019436 0.50000000 1.0
O O19 1 0.00000000 0.22980564 0.50000000 1.0
O O20 1 0.72980564 0.00000000 0.00000000 1.0
O O21 1 0.77019436 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.77019436 1.0
O O23 1 0.00000000 0.50000000 0.22980564 1.0
O O24 1 0.00000000 0.27019436 0.00000000 1.0
O O25 1 0.00000000 0.72980564 0.00000000 1.0
O O26 1 0.72980564 0.50000000 0.50000000 1.0
O O27 1 0.77019436 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.77019436 1.0
O O29 1 0.50000000 0.00000000 0.22980564 1.0
O O30 1 0.50000000 0.77019436 0.00000000 1.0
O O31 1 0.50000000 0.22980564 0.00000000 1.0
O O32 1 0.22980564 0.00000000 0.50000000 1.0
O O33 1 0.27019436 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.27019436 1.0
O O35 1 0.50000000 0.50000000 0.72980564 1.0
O O36 1 0.50000000 0.27019436 0.50000000 1.0
O O37 1 0.50000000 0.72980564 0.50000000 1.0
O O38 1 0.22980564 0.50000000 0.00000000 1.0
O O39 1 0.27019436 0.50000000 0.50000000 1.0
| [
[
1.7395434803838377,
1.23004299114826,
3.012977690000001
],
[
5.218630441151512,
3.690128973444777,
9.038933069999999
],
[
0,
0,
0
],
[
3.4790869607676744,
2.4600859822965178,
6.025955379999998
],
[
2.679573155132805,
3.590769249529877,
4.... | [
[
5.218630441151511,
0,
3.012977689999999
],
[
1.739543480383838,
4.9201719645930355,
3.0129776899999987
],
[
0,
0,
6.025955379999999
]
] | [
56,
11,
63,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.678484 | 0 | 0.04243 | 216 | 216 | [
"Ba",
"Eu",
"Na",
"O",
"W"
] |
mp-1223402 | mp-1223402 | KNbWO6 | # generated using pymatgen
data_KNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48925602
_cell_length_b 7.48925602
_cell_length_c 7.48925602
_cell_angle_alpha 120.25487197
_cell_angle_beta 119.66494681
_cell_angle_gamma 90.07021132
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbWO6
_chemical_formula_sum 'K2 Nb2 W2 O12'
_cell_volume 297.20041035
_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 0.01833500 0.05164200 0.53330700 1
K K1 1 0.98166500 0.51497200 0.03330700 1
Nb Nb2 1 0.50000000 0.99766000 0.49766000 1
Nb Nb3 1 0.00000000 0.99766000 0.99766000 1
W W4 1 0.49966100 0.49772000 0.49805800 1
W W5 1 0.50033900 0.99839700 0.99805800 1
O O6 1 0.18541300 0.93756100 0.25214800 1
O O7 1 0.55583400 0.30563300 0.24979800 1
O O8 1 0.19538200 0.94055500 0.87958300 1
O O9 1 0.55861300 0.31483200 0.61905300 1
O O10 1 0.19577900 0.31483200 0.25621900 1
O O11 1 0.56097200 0.94055500 0.24517300 1
O O12 1 0.81458700 0.06673500 0.75214800 1
O O13 1 0.44416600 0.69396400 0.74979800 1
O O14 1 0.80422100 0.06044000 0.11905300 1
O O15 1 0.43902800 0.68420100 0.37958300 1
O O16 1 0.80461800 0.68420100 0.74517300 1
O O17 1 0.44138700 0.06044000 0.75621900 1
| # generated using pymatgen
data_KNbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46038600
_cell_length_b 7.52715200
_cell_length_c 10.58491599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNbWO6
_chemical_formula_sum 'K4 Nb4 W4 O24'
_cell_volume 594.40081964
_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
K K0 1 0.78330700 0.75000000 0.26833500 1.0
K K1 1 0.78330700 0.25000000 0.73166500 1.0
K K2 1 0.28330700 0.25000000 0.76833500 1.0
K K3 1 0.28330700 0.75000000 0.23166500 1.0
Nb Nb4 1 0.49766000 0.00000000 0.50000000 1.0
Nb Nb5 1 0.99766000 0.00000000 0.00000000 1.0
Nb Nb6 1 0.99766000 0.50000000 0.00000000 1.0
Nb Nb7 1 0.49766000 0.50000000 0.50000000 1.0
W W8 1 0.74805850 0.75000000 0.74966150 1.0
W W9 1 0.74805850 0.25000000 0.25033850 1.0
W W10 1 0.24805850 0.25000000 0.24966150 1.0
W W11 1 0.24805850 0.75000000 0.75033850 1.0
O O12 1 0.50214800 0.75000000 0.43541300 1.0
O O13 1 0.99979850 0.25000000 0.30583450 1.0
O O14 1 0.81237800 0.06720500 0.12817700 1.0
O O15 1 0.68763600 0.93141700 0.62719600 1.0
O O16 1 0.18763600 0.06858300 0.12719600 1.0
O O17 1 0.31237800 0.93279500 0.62817700 1.0
O O18 1 0.50214800 0.25000000 0.56458700 1.0
O O19 1 0.99979850 0.75000000 0.69416550 1.0
O O20 1 0.18763600 0.93141700 0.87280400 1.0
O O21 1 0.31237800 0.06720500 0.37182300 1.0
O O22 1 0.81237800 0.93279500 0.87182300 1.0
O O23 1 0.68763600 0.06858300 0.37280400 1.0
O O24 1 0.00214800 0.25000000 0.93541300 1.0
O O25 1 0.49979850 0.75000000 0.80583450 1.0
O O26 1 0.31237800 0.56720500 0.62817700 1.0
O O27 1 0.18763600 0.43141700 0.12719600 1.0
O O28 1 0.68763600 0.56858300 0.62719600 1.0
O O29 1 0.81237800 0.43279500 0.12817700 1.0
O O30 1 0.00214800 0.75000000 0.06458700 1.0
O O31 1 0.49979850 0.25000000 0.19416550 1.0
O O32 1 0.68763600 0.43141700 0.37280400 1.0
O O33 1 0.81237800 0.56720500 0.87182300 1.0
O O34 1 0.31237800 0.43279500 0.37182300 1.0
O O35 1 0.18763600 0.56858300 0.87280400 1.0
| [
[
4.184236216366977,
2.9546607783602834,
10.939571071443948
],
[
7.261266830677405,
3.179604277976142,
5.58251634581982
],
[
1.1014845143913639,
3.0671325281682122,
5.606641093562505
],
[
2.1878311840457902,
6.134265056336424,
11.204587183227412
],
[
... | [
[
6.469164417495031,
0,
3.715813631453046
],
[
2.1726933393088514,
6.1342650563364245,
3.706636157628517
],
[
0,
0,
7.489256021701294
]
] | [
19,
19,
41,
41,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.590379 | 2.9797 | 0.009506 | 46 | 46 | [
"K",
"Nb",
"O",
"W"
] |
mp-27400 | mp-27400 | RbCdBr3 | # generated using pymatgen
data_RbCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31338900
_cell_length_b 9.73771500
_cell_length_c 16.07411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdBr3
_chemical_formula_sum 'Rb4 Cd4 Br12'
_cell_volume 675.15382145
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.06737200 0.67407200 1
Rb Rb1 1 0.25000000 0.93262800 0.32592800 1
Rb Rb2 1 0.75000000 0.56737200 0.82592800 1
Rb Rb3 1 0.25000000 0.43262800 0.17407200 1
Cd Cd4 1 0.75000000 0.33586200 0.44484500 1
Cd Cd5 1 0.25000000 0.66413800 0.55515500 1
Cd Cd6 1 0.75000000 0.83586200 0.05515500 1
Cd Cd7 1 0.25000000 0.16413800 0.94484500 1
Br Br8 1 0.25000000 0.02467400 0.09920600 1
Br Br9 1 0.75000000 0.97532600 0.90079400 1
Br Br10 1 0.25000000 0.52467400 0.40079400 1
Br Br11 1 0.75000000 0.47532600 0.59920600 1
Br Br12 1 0.25000000 0.17116500 0.50437600 1
Br Br13 1 0.75000000 0.82883500 0.49562400 1
Br Br14 1 0.25000000 0.67116500 0.99562400 1
Br Br15 1 0.75000000 0.32883500 0.00437600 1
Br Br16 1 0.75000000 0.21975400 0.29266000 1
Br Br17 1 0.25000000 0.78024600 0.70734000 1
Br Br18 1 0.75000000 0.71975400 0.20734000 1
Br Br19 1 0.25000000 0.28024600 0.79266000 1
| # generated using pymatgen
data_RbCdBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31338900
_cell_length_b 9.73771500
_cell_length_c 16.07411400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCdBr3
_chemical_formula_sum 'Rb4 Cd4 Br12'
_cell_volume 675.15382145
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.56737200 0.17407200 1.0
Rb Rb1 1 0.25000000 0.43262800 0.82592800 1.0
Rb Rb2 1 0.75000000 0.06737200 0.32592800 1.0
Rb Rb3 1 0.25000000 0.93262800 0.67407200 1.0
Cd Cd4 1 0.75000000 0.83586200 0.94484500 1.0
Cd Cd5 1 0.25000000 0.16413800 0.05515500 1.0
Cd Cd6 1 0.75000000 0.33586200 0.55515500 1.0
Cd Cd7 1 0.25000000 0.66413800 0.44484500 1.0
Br Br8 1 0.25000000 0.52467400 0.59920600 1.0
Br Br9 1 0.75000000 0.47532600 0.40079400 1.0
Br Br10 1 0.25000000 0.02467400 0.90079400 1.0
Br Br11 1 0.75000000 0.97532600 0.09920600 1.0
Br Br12 1 0.25000000 0.67116500 0.00437600 1.0
Br Br13 1 0.75000000 0.32883500 0.99562400 1.0
Br Br14 1 0.25000000 0.17116500 0.49562400 1.0
Br Br15 1 0.75000000 0.82883500 0.50437600 1.0
Br Br16 1 0.75000000 0.71975400 0.79266000 1.0
Br Br17 1 0.25000000 0.28024600 0.20734000 1.0
Br Br18 1 0.75000000 0.21975400 0.70734000 1.0
Br Br19 1 0.25000000 0.78024600 0.29266000 1.0
| [
[
3.2350417499999997,
0.65604933498,
10.835110172208001
],
[
1.0783472499999993,
9.08166566502,
5.2390038277920015
],
[
3.2350417499999993,
5.5249068349799995,
13.276060827792001
],
[
1.0783472499999998,
4.21280816502,
2.7980531722080006
],
[
3.235... | [
[
4.313389,
0,
2.641189016163701e-16
],
[
-5.962630752879584e-16,
9.737715,
5.962630752879584e-16
],
[
0,
0,
16.074114
]
] | [
37,
37,
37,
37,
48,
48,
48,
48,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.567786 | 2.7555 | 0 | 62 | 62 | [
"Br",
"Cd",
"Rb"
] |
mp-1181628 | mp-1181628 | DyCu(WO4)2 | # generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16856200
_cell_length_b 6.07594346
_cell_length_c 6.11311129
_cell_angle_alpha 108.75682750
_cell_angle_beta 91.88409262
_cell_angle_gamma 114.26374054
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCu(WO4)2
_chemical_formula_sum 'Dy1 Cu1 W2 O8'
_cell_volume 162.66620076
_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 0.36089500 0.90896900 0.29173200 1
Cu Cu1 1 0.87686500 0.91560200 0.80364800 1
W W2 1 0.61856800 0.39867800 0.96302200 1
W W3 1 0.11856100 0.42317000 0.63087000 1
O O4 1 0.34067900 0.65691100 0.50834300 1
O O5 1 0.37796700 0.15881200 0.07346600 1
O O6 1 0.84449400 0.17023600 0.37574300 1
O O7 1 0.87754800 0.64525300 0.22861000 1
O O8 1 0.83242900 0.20874100 0.82654000 1
O O9 1 0.34269400 0.22266400 0.62101200 1
O O10 1 0.40148400 0.60566000 0.96695600 1
O O11 1 0.91111800 0.61710200 0.77895800 1
| # generated using pymatgen
data_DyCu(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16856200
_cell_length_b 6.07594346
_cell_length_c 6.11311129
_cell_angle_alpha 108.75682750
_cell_angle_beta 91.88409262
_cell_angle_gamma 114.26374054
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCu(WO4)2
_chemical_formula_sum 'Dy1 Cu1 W2 O8'
_cell_volume 162.66620072
_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 0.36089500 0.90896900 0.29173200 1.0
Cu Cu1 1 0.87686500 0.91560200 0.80364800 1.0
W W2 1 0.61856800 0.39867800 0.96302200 1.0
W W3 1 0.11856100 0.42317000 0.63087000 1.0
O O4 1 0.34067900 0.65691100 0.50834300 1.0
O O5 1 0.37796700 0.15881200 0.07346600 1.0
O O6 1 0.84449400 0.17023600 0.37574300 1.0
O O7 1 0.87754800 0.64525300 0.22861000 1.0
O O8 1 0.83242900 0.20874100 0.82654000 1.0
O O9 1 0.34269400 0.22266400 0.62101200 1.0
O O10 1 0.40148400 0.60566000 0.96695600 1.0
O O11 1 0.91111800 0.61710200 0.77895800 1.0
| [
[
-0.46489017766848817,
4.682191944994039,
-0.05382012744664125
],
[
2.1834942784778986,
4.71635920391172,
2.9749412493550382
],
[
2.1737851848558716,
2.0536310041886283,
5.003036549044917
],
[
-0.47189445611764536,
2.1797917919787446,
3.0096699528453685
... | [
[
5.165767784923673,
0,
-0.16993039777737234
],
[
-2.5624525615378713,
5.151101902258536,
-1.9537336030107257
],
[
0,
0,
6.11311129
]
] | [
66,
29,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.381408 | 1.4855 | 0.034384 | 1 | 1 | [
"Cu",
"Dy",
"O",
"W"
] |
mp-19340 | mp-19340 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97104743
_cell_length_b 5.22914873
_cell_length_c 5.18405595
_cell_angle_alpha 69.94714246
_cell_angle_beta 90.00033615
_cell_angle_gamma 89.99975715
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li2 V2 O4'
_cell_volume 75.65716095
_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 0.00000000 0.00000000 0.99999900 1
Li Li1 1 0.50000000 0.00000000 0.49999900 1
V V2 1 0.49999900 0.49999900 0.00000300 1
V V3 1 0.00000200 0.49999900 0.50000200 1
O O4 1 0.49999300 0.26974200 0.74097600 1
O O5 1 0.00000500 0.26968800 0.24097200 1
O O6 1 0.50000700 0.73025900 0.25902300 1
O O7 1 0.99999300 0.73031300 0.75902600 1
| # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98753908
_cell_length_b 2.98753908
_cell_length_c 14.73771098
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVO2
_chemical_formula_sum 'Li3 V3 O6'
_cell_volume 113.91682074
_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
Li Li0 1 0.66666667 0.33333333 0.33333333 1.0
Li Li1 1 0.33333333 0.66666667 0.66666667 1.0
Li Li2 1 1.00000000 1.00000000 0.00000000 1.0
V V3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.66666667 0.33333333 0.83333333 1.0
V V5 1 0.33333333 0.66666667 0.16666667 1.0
O O6 1 0.66666667 0.33333333 0.57676067 1.0
O O7 1 0.33333333 0.66666667 0.42323933 1.0
O O8 1 0.33333333 0.66666667 0.91009400 1.0
O O9 1 0.00000000 0.00000000 0.75657267 1.0
O O10 1 0.00000000 0.00000000 0.24342733 1.0
O O11 1 0.66666667 0.33333333 0.08990600 1.0
| [
[
-0.00003794860676291004,
4.869776471654159,
-1.7775430961213206
],
[
1.485504740702249,
2.434885800936409,
-0.8887769557281578
],
[
1.4855207438253804,
0.00001460934402426644,
2.6145679650867675
],
[
-0.00001303230339312017,
2.4349004102804326,
1.7258036... | [
[
2.9710474299733125,
0,
-0.000012592879868708758
],
[
-0.00003794864471155475,
4.8697813414355,
-1.777544873666194
],
[
0,
0,
5.22914873
]
] | [
3,
3,
23,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.493781 | 0 | 0 | 166 | 166 | [
"Li",
"V",
"O"
] |
mp-1188528 | mp-1188528 | NaNbO3 | # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54876700
_cell_length_b 5.61188000
_cell_length_c 8.02617100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na4 Nb4 O12'
_cell_volume 249.92705557
_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
Na Na0 1 0.49694800 0.98919500 0.26071600 1
Na Na1 1 0.50305200 0.01080500 0.76071600 1
Na Na2 1 0.99694800 0.51080500 0.76071600 1
Na Na3 1 0.00305200 0.48919500 0.26071600 1
Nb Nb4 1 0.50204400 0.51273100 0.01435300 1
Nb Nb5 1 0.49795600 0.48726900 0.51435300 1
Nb Nb6 1 0.00204400 0.98726900 0.51435300 1
Nb Nb7 1 0.99795600 0.01273100 0.01435300 1
O O8 1 0.93508300 0.00956900 0.24601200 1
O O9 1 0.06491700 0.99043100 0.74601200 1
O O10 1 0.43508300 0.49043100 0.74601200 1
O O11 1 0.56491700 0.50956900 0.24601200 1
O O12 1 0.21257500 0.70648200 0.02807300 1
O O13 1 0.78742500 0.29351800 0.52807300 1
O O14 1 0.71257500 0.79351800 0.52807300 1
O O15 1 0.28742500 0.20648200 0.02807300 1
O O16 1 0.78042900 0.27365100 0.96274700 1
O O17 1 0.21957100 0.72634900 0.46274700 1
O O18 1 0.28042900 0.22634900 0.46274700 1
O O19 1 0.71957100 0.77365100 0.96274700 1
| # generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54876700
_cell_length_b 5.61188000
_cell_length_c 8.02617100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na4 Nb4 O12'
_cell_volume 249.92705557
_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
Na Na0 1 0.49694800 0.98919500 0.73928400 1.0
Na Na1 1 0.50305200 0.01080500 0.23928400 1.0
Na Na2 1 0.99694800 0.51080500 0.23928400 1.0
Na Na3 1 0.00305200 0.48919500 0.73928400 1.0
Nb Nb4 1 0.50204400 0.51273100 0.98564700 1.0
Nb Nb5 1 0.49795600 0.48726900 0.48564700 1.0
Nb Nb6 1 0.00204400 0.98726900 0.48564700 1.0
Nb Nb7 1 0.99795600 0.01273100 0.98564700 1.0
O O8 1 0.93508300 0.00956900 0.75398800 1.0
O O9 1 0.06491700 0.99043100 0.25398800 1.0
O O10 1 0.43508300 0.49043100 0.25398800 1.0
O O11 1 0.56491700 0.50956900 0.75398800 1.0
O O12 1 0.21257500 0.70648200 0.97192700 1.0
O O13 1 0.78742500 0.29351800 0.47192700 1.0
O O14 1 0.71257500 0.79351800 0.47192700 1.0
O O15 1 0.28742500 0.20648200 0.97192700 1.0
O O16 1 0.78042900 0.27365100 0.03725300 1.0
O O17 1 0.21957100 0.72634900 0.53725300 1.0
O O18 1 0.28042900 0.22634900 0.53725300 1.0
O O19 1 0.71957100 0.77365100 0.03725300 1.0
| [
[
2.7574486631159996,
5.551243636600001,
2.0925511984360003
],
[
2.791318336884,
0.060636363400000004,
6.105636698435999
],
[
5.5318321631159995,
2.8665763633999997,
6.105636698436
],
[
0.016934836883999833,
2.7453036366,
2.092551198436
],
[
2.7857... | [
[
5.548767,
0,
3.397639872882231e-16
],
[
-3.4362854395995246e-16,
5.61188,
3.4362854395995246e-16
],
[
0,
0,
8.026171
]
] | [
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.829356 | 2.3517 | 0.016162 | 33 | 33 | [
"Na",
"Nb",
"O"
] |
mp-1227316 | mp-1227316 | BeZnS2 | # generated using pymatgen
data_BeZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34462353
_cell_length_b 6.34462353
_cell_length_c 6.34462374
_cell_angle_alpha 33.48368992
_cell_angle_beta 33.48368992
_cell_angle_gamma 33.48368851
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeZnS2
_chemical_formula_sum 'Be1 Zn1 S2'
_cell_volume 69.23302304
_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
Be Be0 1 0.50045100 0.50045100 0.50045100 1
Zn Zn1 1 0.00103200 0.00103200 0.00103200 1
S S2 1 0.13149500 0.13149500 0.13149500 1
S S3 1 0.61702300 0.61702300 0.61702300 1
| # generated using pymatgen
data_BeZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65526411
_cell_length_b 3.65526411
_cell_length_c 17.95007994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeZnS2
_chemical_formula_sum 'Be3 Zn3 S6'
_cell_volume 207.69906545
_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
Be Be0 1 0.33333333 0.66666667 0.16621567 1.0
Be Be1 1 0.00000000 0.00000000 0.49954900 1.0
Be Be2 1 0.66666667 0.33333333 0.83288233 1.0
Zn Zn3 1 0.66666667 0.33333333 0.33230133 1.0
Zn Zn4 1 0.33333333 0.66666667 0.66563467 1.0
Zn Zn5 1 0.00000000 0.00000000 0.99896800 1.0
S S6 1 0.66666667 0.33333333 0.20183833 1.0
S S7 1 0.33333333 0.66666667 0.04964367 1.0
S S8 1 0.33333333 0.66666667 0.53517167 1.0
S S9 1 0.00000000 0.00000000 0.38297700 1.0
S S10 1 0.00000000 0.00000000 0.86850500 1.0
S S11 1 0.66666667 0.33333333 0.71631033 1.0
| [
[
2.5483577229676913,
1.5601288594670517,
4.21761284054975
],
[
0.005255070266824639,
0.0032172040478887997,
6.327154043770174
],
[
0.6695886286202577,
0.40992853321428074,
4.118676350716113
],
[
3.1419566097354066,
1.9235357492640415,
2.244281998589209
... | [
[
3.5003261696290218,
0,
1.0529354986501867
],
[
1.5917961819452413,
3.1174457828379842,
1.0529354986501867
],
[
0,
0,
6.34462374
]
] | [
4,
30,
16,
16
] | [
1,
1,
1
] | -1.127907 | 3.0529 | 0.057762 | 160 | 160 | [
"Be",
"S",
"Zn"
] |
mp-1184122 | mp-1184122 | Dy3Al | # generated using pymatgen
data_Dy3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83191033
_cell_length_b 6.83191033
_cell_length_c 5.29190300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000322
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Al
_chemical_formula_sum 'Dy6 Al2'
_cell_volume 213.90789204
_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 0.82488500 0.17511500 0.75000000 1
Dy Dy1 1 0.35023100 0.17511500 0.75000000 1
Dy Dy2 1 0.82488500 0.64976900 0.75000000 1
Dy Dy3 1 0.17511500 0.82488500 0.25000000 1
Dy Dy4 1 0.17511500 0.35023100 0.25000000 1
Dy Dy5 1 0.64976900 0.82488500 0.25000000 1
Al Al6 1 0.66666700 0.33333300 0.25000000 1
Al Al7 1 0.33333300 0.66666700 0.75000000 1
| # generated using pymatgen
data_Dy3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83191033
_cell_length_b 6.83191033
_cell_length_c 5.29190300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Al
_chemical_formula_sum 'Dy6 Al2'
_cell_volume 213.90789883
_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 0.82488500 0.17511500 0.75000000 1.0
Dy Dy1 1 0.35023000 0.17511500 0.75000000 1.0
Dy Dy2 1 0.82488500 0.64977000 0.75000000 1.0
Dy Dy3 1 0.17511500 0.82488500 0.25000000 1.0
Dy Dy4 1 0.17511500 0.35023000 0.25000000 1.0
Dy Dy5 1 0.64977000 0.82488500 0.25000000 1.0
Al Al6 1 0.66666667 0.33333333 0.25000000 1.0
Al Al7 1 0.33333333 0.66666667 0.75000000 1.0
| [
[
1.3229757500000003,
1.0360867591685208,
1.7945550243845898
],
[
1.3229757500000021,
3.8444282752372474,
3.4159519651001773
],
[
1.322975750000001,
1.0360867591685208,
5.037348590160412
],
[
3.9689272500000015,
4.8805209510134775,
1.621400473126414
],
... | [
[
5.291903,
0,
3.2403560351741377e-16
],
[
2.265213908303265e-15,
5.9166077101819985,
-3.4159548324889975
],
[
0,
0,
6.831910330000001
]
] | [
66,
66,
66,
66,
66,
66,
13,
13
] | [
1,
1,
1
] | -0.19629 | 0 | 0.018932 | 194 | 194 | [
"Al",
"Dy"
] |
mp-70 | mp-70 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88798248
_cell_length_b 4.88798248
_cell_length_c 4.88798248
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb1
_cell_volume 89.90151921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64415600
_cell_length_b 5.64415600
_cell_length_c 5.64415600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb
_chemical_formula_sum Rb2
_cell_volume 179.80303856
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
]
] | [
[
4.608434078132633,
0,
-1.6293274940557265
],
[
-2.3042170390663164,
3.991020982444033,
-1.6293274929721369
],
[
0,
0,
4.88798248
]
] | [
37
] | [
1,
1,
1
] | 0.009212 | 0 | 0.009212 | 229 | 229 | [
"Rb"
] |
mp-27831 | mp-27831 | Rb2ZrCl6 | # generated using pymatgen
data_Rb2ZrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38781205
_cell_length_b 7.38781205
_cell_length_c 7.38781205
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZrCl6
_chemical_formula_sum 'Rb2 Zr1 Cl6'
_cell_volume 285.12317412
_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76160400 0.76160400 0.23839600 1
Cl Cl4 1 0.76160400 0.23839600 0.76160400 1
Cl Cl5 1 0.23839600 0.76160400 0.23839600 1
Cl Cl6 1 0.23839600 0.23839600 0.76160400 1
Cl Cl7 1 0.23839600 0.76160400 0.76160400 1
Cl Cl8 1 0.76160400 0.23839600 0.23839600 1
| # generated using pymatgen
data_Rb2ZrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44794400
_cell_length_b 10.44794400
_cell_length_c 10.44794400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZrCl6
_chemical_formula_sum 'Rb8 Zr4 Cl24'
_cell_volume 1140.49269563
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76160400 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26160400 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73839600 1.0
Cl Cl15 1 0.73839600 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76160400 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23839600 0.00000000 1.0
Cl Cl18 1 0.76160400 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76160400 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23839600 1.0
Cl Cl21 1 0.73839600 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26160400 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73839600 0.50000000 1.0
Cl Cl24 1 0.26160400 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76160400 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23839600 1.0
Cl Cl27 1 0.23839600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76160400 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23839600 0.50000000 1.0
Cl Cl30 1 0.26160400 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26160400 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73839600 1.0
Cl Cl33 1 0.23839600 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26160400 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73839600 0.00000000 1.0
| [
[
6.398032913684791,
4.52409245952124,
11.081718075000001
],
[
2.13267763789493,
1.5080308198404129,
3.693906025
],
[
0,
0,
0
],
[
6.4970232789253215,
4.594089218054953,
7.387812050000002
],
[
5.381189277357591,
1.4380340613067006,
5.455130... | [
[
6.3980329136847915,
0,
3.6939060250000013
],
[
2.132677637894929,
6.032123279361654,
3.693906025000001
],
[
0,
0,
7.387812049999999
]
] | [
37,
37,
40,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.35649 | 3.6091 | 0 | 225 | 225 | [
"Rb",
"Zr",
"Cl"
] |
mp-1186444 | mp-1186444 | Pb | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56390812
_cell_length_b 3.56390812
_cell_length_c 11.60187000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb4
_cell_volume 127.61790607
_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 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.33333300 0.66666700 0.25000000 1
Pb Pb2 1 0.00000000 0.00000000 0.50000000 1
Pb Pb3 1 0.66666700 0.33333300 0.75000000 1
| # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56390812
_cell_length_b 3.56390812
_cell_length_c 11.60187000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
_chemical_formula_sum Pb4
_cell_volume 127.61790907
_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 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.33333333 0.66666667 0.25000000 1.0
Pb Pb2 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb3 1 0.66666667 0.33333333 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.7819540015527287,
1.028811667472729,
8.7014025
],
[
0,
0,
5.800935
],
[
-5.787622244810765e-17,
2.057623334945458,
2.9004675000000004
]
] | [
[
3.5639080031054573,
0,
1.0095729709616453e-15
],
[
-1.7819540015527287,
3.086435002418187,
2.1822643358066304e-16
],
[
0,
0,
11.60187
]
] | [
82,
82,
82,
82
] | [
1,
1,
1
] | 0.017127 | 0 | 0.017127 | 194 | 194 | [
"Pb"
] |
mp-1095614 | mp-1095614 | ErAsS | # generated using pymatgen
data_ErAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80693600
_cell_length_b 3.82107000
_cell_length_c 16.95437300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAsS
_chemical_formula_sum 'Er4 As4 S4'
_cell_volume 246.62795570
_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 0.25000000 0.22124500 0.85430000 1
Er Er1 1 0.25000000 0.27875500 0.35430000 1
Er Er2 1 0.75000000 0.77875500 0.14570000 1
Er Er3 1 0.75000000 0.72124500 0.64570000 1
As As4 1 0.75000000 0.22244200 0.50146100 1
As As5 1 0.75000000 0.27755800 0.00146100 1
As As6 1 0.25000000 0.77755800 0.49853900 1
As As7 1 0.25000000 0.72244200 0.99853900 1
S S8 1 0.25000000 0.22076300 0.68742500 1
S S9 1 0.25000000 0.27923700 0.18742500 1
S S10 1 0.75000000 0.77923700 0.31257500 1
S S11 1 0.75000000 0.72076300 0.81257500 1
| # generated using pymatgen
data_ErAsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80693600
_cell_length_b 3.82107000
_cell_length_c 16.95437300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAsS
_chemical_formula_sum 'Er4 As4 S4'
_cell_volume 246.62795570
_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 0.25000000 0.22124500 0.85430000 1.0
Er Er1 1 0.25000000 0.27875500 0.35430000 1.0
Er Er2 1 0.75000000 0.77875500 0.14570000 1.0
Er Er3 1 0.75000000 0.72124500 0.64570000 1.0
As As4 1 0.75000000 0.22244200 0.50146100 1.0
As As5 1 0.75000000 0.27755800 0.00146100 1.0
As As6 1 0.25000000 0.77755800 0.49853900 1.0
As As7 1 0.25000000 0.72244200 0.99853900 1.0
S S8 1 0.25000000 0.22076300 0.68742500 1.0
S S9 1 0.25000000 0.27923700 0.18742500 1.0
S S10 1 0.75000000 0.77923700 0.31257500 1.0
S S11 1 0.75000000 0.72076300 0.81257500 1.0
| [
[
0.951734,
0.84539263215,
14.4841208539
],
[
0.9517339999999999,
1.06514236785,
6.0069343539
],
[
2.855202,
2.97567736785,
2.4702521461000004
],
[
2.855202,
2.75592763215,
10.947438646100002
],
[
2.855202,
0.8499664529400001,
8.50195683895... | [
[
3.806936,
0,
2.331075993479414e-16
],
[
-2.3397305724089886e-16,
3.82107,
2.3397305724089886e-16
],
[
0,
0,
16.954373
]
] | [
68,
68,
68,
68,
33,
33,
33,
33,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.70205 | 0.1106 | 0 | 62 | 62 | [
"As",
"Er",
"S"
] |
mp-555852 | mp-555852 | Rb2Ag2GeS4 | # generated using pymatgen
data_Rb2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91783714
_cell_length_b 11.91783714
_cell_length_c 6.40020668
_cell_angle_alpha 82.00011845
_cell_angle_beta 82.00011845
_cell_angle_gamma 142.54210803
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ag2GeS4
_chemical_formula_sum 'Rb4 Ag4 Ge2 S8'
_cell_volume 498.23531963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.80819500 0.19180500 0.75000000 1
Rb Rb1 1 0.06173100 0.93826900 0.75000000 1
Rb Rb2 1 0.19180500 0.80819500 0.25000000 1
Rb Rb3 1 0.93826900 0.06173100 0.25000000 1
Ag Ag4 1 0.68453600 0.31546400 0.25000000 1
Ag Ag5 1 0.53244000 0.46756000 0.25000000 1
Ag Ag6 1 0.46756000 0.53244000 0.75000000 1
Ag Ag7 1 0.31546400 0.68453600 0.75000000 1
Ge Ge8 1 0.37681200 0.62318800 0.25000000 1
Ge Ge9 1 0.62318800 0.37681200 0.75000000 1
S S10 1 0.51639400 0.87802200 0.34137400 1
S S11 1 0.76664400 0.63427700 0.45236000 1
S S12 1 0.23335600 0.36572300 0.54764000 1
S S13 1 0.48360600 0.12197800 0.65862600 1
S S14 1 0.36572300 0.23335600 0.04764000 1
S S15 1 0.12197800 0.48360600 0.15862600 1
S S16 1 0.87802200 0.51639400 0.84137400 1
S S17 1 0.63427700 0.76664400 0.95236000 1
| # generated using pymatgen
data_Rb2Ag2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65343200
_cell_length_b 22.57353200
_cell_length_c 6.40020668
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.68550806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Ag2GeS4
_chemical_formula_sum 'Rb8 Ag8 Ge4 S16'
_cell_volume 996.47063953
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.19180500 0.25000000 1.0
Rb Rb1 1 0.50000000 0.43826900 0.25000000 1.0
Rb Rb2 1 0.50000000 0.30819500 0.75000000 1.0
Rb Rb3 1 0.00000000 0.06173100 0.75000000 1.0
Rb Rb4 1 0.50000000 0.69180500 0.25000000 1.0
Rb Rb5 1 0.00000000 0.93826900 0.25000000 1.0
Rb Rb6 1 0.00000000 0.80819500 0.75000000 1.0
Rb Rb7 1 0.50000000 0.56173100 0.75000000 1.0
Ag Ag8 1 0.00000000 0.31546400 0.75000000 1.0
Ag Ag9 1 0.00000000 0.46756000 0.75000000 1.0
Ag Ag10 1 0.50000000 0.03244000 0.25000000 1.0
Ag Ag11 1 0.50000000 0.18453600 0.25000000 1.0
Ag Ag12 1 0.50000000 0.81546400 0.75000000 1.0
Ag Ag13 1 0.50000000 0.96756000 0.75000000 1.0
Ag Ag14 1 0.00000000 0.53244000 0.25000000 1.0
Ag Ag15 1 0.00000000 0.68453600 0.25000000 1.0
Ge Ge16 1 0.50000000 0.12318800 0.75000000 1.0
Ge Ge17 1 0.00000000 0.37681200 0.25000000 1.0
Ge Ge18 1 0.00000000 0.62318800 0.75000000 1.0
Ge Ge19 1 0.50000000 0.87681200 0.25000000 1.0
S S20 1 0.69720800 0.18081400 0.65862600 1.0
S S21 1 0.20046050 0.43381650 0.54764000 1.0
S S22 1 0.29953950 0.06618350 0.45236000 1.0
S S23 1 0.80279200 0.31918600 0.34137400 1.0
S S24 1 0.79953950 0.43381650 0.95236000 1.0
S S25 1 0.30279200 0.18081400 0.84137400 1.0
S S26 1 0.19720800 0.31918600 0.15862600 1.0
S S27 1 0.70046050 0.06618350 0.04764000 1.0
S S28 1 0.19720800 0.68081400 0.65862600 1.0
S S29 1 0.70046050 0.93381650 0.54764000 1.0
S S30 1 0.79953950 0.56618350 0.45236000 1.0
S S31 1 0.30279200 0.81918600 0.34137400 1.0
S S32 1 0.29953950 0.93381650 0.95236000 1.0
S S33 1 0.80279200 0.68081400 0.84137400 1.0
S S34 1 0.69720800 0.81918600 0.15862600 1.0
S S35 1 0.20046050 0.56618350 0.04764000 1.0
| [
[
2.1607525526452753,
1.2651735060270353,
3.877769080070842
],
[
-1.9344422778612533,
6.188957953788897,
8.808728890756539
],
[
0.8437156058835678,
5.330971047175616,
5.582616229904889
],
[
4.9389104363900955,
0.40718659941375424,
0.6516564192191934
],
... | [
[
6.337922149994604,
0,
-0.8907235077870137
],
[
-3.333453991465761,
6.5961445532026515,
-1.5667283222372534
],
[
0,
0,
11.917837139999998
]
] | [
37,
37,
37,
37,
47,
47,
47,
47,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.886496 | 1.938 | 0 | 15 | 15 | [
"Ag",
"Ge",
"Rb",
"S"
] |
mp-1219851 | mp-1219851 | Pr5SiGe2 | # generated using pymatgen
data_Pr5SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90983952
_cell_length_b 8.90983952
_cell_length_c 6.75538800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.08583077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5SiGe2
_chemical_formula_sum 'Pr10 Si2 Ge4'
_cell_volume 464.02825599
_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
Pr Pr0 1 0.66804200 0.33290200 0.25211700 1
Pr Pr1 1 0.33290200 0.66804200 0.25211700 1
Pr Pr2 1 0.33290200 0.66804200 0.74788300 1
Pr Pr3 1 0.66804200 0.33290200 0.74788300 1
Pr Pr4 1 0.24514600 0.99805300 0.50000000 1
Pr Pr5 1 0.99805300 0.24514600 0.50000000 1
Pr Pr6 1 0.75621200 0.75621200 0.50000000 1
Pr Pr7 1 0.75353100 0.99958700 0.00000000 1
Pr Pr8 1 0.99958700 0.75353100 0.00000000 1
Pr Pr9 1 0.24547200 0.24547200 0.00000000 1
Si Si10 1 0.60751400 0.99953600 0.50000000 1
Si Si11 1 0.99953600 0.60751400 0.50000000 1
Ge Ge12 1 0.39156400 0.39156400 0.50000000 1
Ge Ge13 1 0.39225300 0.00021100 0.00000000 1
Ge Ge14 1 0.00021100 0.39225300 0.00000000 1
Ge Ge15 1 0.60784900 0.60784900 0.00000000 1
| # generated using pymatgen
data_Pr5SiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89827801
_cell_length_b 15.43896401
_cell_length_c 6.75538800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5SiGe2
_chemical_formula_sum 'Pr20 Si4 Ge8'
_cell_volume 928.05651298
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.99952800 0.33243000 0.25211700 1.0
Pr Pr1 1 0.49952800 0.16757000 0.25211700 1.0
Pr Pr2 1 0.49952800 0.16757000 0.74788300 1.0
Pr Pr3 1 0.99952800 0.33243000 0.74788300 1.0
Pr Pr4 1 0.37840050 0.37645350 0.50000000 1.0
Pr Pr5 1 0.87840050 0.12354650 0.50000000 1.0
Pr Pr6 1 0.24378800 0.00000000 0.50000000 1.0
Pr Pr7 1 0.12344100 0.12302800 0.00000000 1.0
Pr Pr8 1 0.62344100 0.37697200 0.00000000 1.0
Pr Pr9 1 0.75452800 0.00000000 0.00000000 1.0
Pr Pr10 1 0.49952800 0.83243000 0.25211700 1.0
Pr Pr11 1 0.99952800 0.66757000 0.25211700 1.0
Pr Pr12 1 0.99952800 0.66757000 0.74788300 1.0
Pr Pr13 1 0.49952800 0.83243000 0.74788300 1.0
Pr Pr14 1 0.87840050 0.87645350 0.50000000 1.0
Pr Pr15 1 0.37840050 0.62354650 0.50000000 1.0
Pr Pr16 1 0.74378800 0.50000000 0.50000000 1.0
Pr Pr17 1 0.62344100 0.62302800 0.00000000 1.0
Pr Pr18 1 0.12344100 0.87697200 0.00000000 1.0
Pr Pr19 1 0.25452800 0.50000000 0.00000000 1.0
Si Si20 1 0.19647500 0.19601100 0.50000000 1.0
Si Si21 1 0.69647500 0.30398900 0.50000000 1.0
Si Si22 1 0.69647500 0.69601100 0.50000000 1.0
Si Si23 1 0.19647500 0.80398900 0.50000000 1.0
Ge Ge24 1 0.60843600 0.00000000 0.50000000 1.0
Ge Ge25 1 0.30376800 0.30397900 0.00000000 1.0
Ge Ge26 1 0.80376800 0.19602100 0.00000000 1.0
Ge Ge27 1 0.39215100 0.00000000 0.00000000 1.0
Ge Ge28 1 0.10843600 0.50000000 0.50000000 1.0
Ge Ge29 1 0.80376800 0.80397900 0.00000000 1.0
Ge Ge30 1 0.30376800 0.69602100 0.00000000 1.0
Ge Ge31 1 0.89215100 0.50000000 0.00000000 1.0
| [
[
5.052239843604001,
2.5592186193853657,
4.448785096861328
],
[
5.052239843604002,
5.142968756754585,
0.021883214116371303
],
[
1.7031481563960023,
5.142968756754585,
0.021883214116371303
],
[
1.7031481563960011,
2.5592186193853657,
4.448785096861328
],
... | [
[
6.755388,
0,
4.13648214559922e-16
],
[
2.9516216810228565e-15,
7.709465111204929,
-4.443365746286797
],
[
0,
0,
8.90983952
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
14,
14,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.631593 | 0 | 0.026821 | 38 | 38 | [
"Ge",
"Pr",
"Si"
] |
mp-557391 | mp-557391 | Na2Ca2(CO3)3 | # generated using pymatgen
data_Na2Ca2(CO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63845401
_cell_length_b 6.63845401
_cell_length_c 5.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.34372355
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ca2(CO3)3
_chemical_formula_sum 'Na2 Ca2 C3 O9'
_cell_volume 201.03114706
_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 0.07412300 0.07412300 0.00000000 1
Na Na1 1 0.38762900 0.38762900 0.50000000 1
Ca Ca2 1 0.78499100 0.21775300 0.50000000 1
Ca Ca3 1 0.21775300 0.78499100 0.50000000 1
C C4 1 0.12609800 0.53428900 0.00000000 1
C C5 1 0.53428900 0.12609800 0.00000000 1
C C6 1 0.77427500 0.77427500 0.50000000 1
O O7 1 0.58677500 0.78981800 0.50000000 1
O O8 1 0.78981800 0.58677500 0.50000000 1
O O9 1 0.12337400 0.72753600 0.00000000 1
O O10 1 0.95816300 0.95816300 0.50000000 1
O O11 1 0.72753600 0.12337400 0.00000000 1
O O12 1 0.13038200 0.43915500 0.77389300 1
O O13 1 0.43915500 0.13038200 0.22610700 1
O O14 1 0.13038200 0.43915500 0.22610700 1
O O15 1 0.43915500 0.13038200 0.77389300 1
| # generated using pymatgen
data_Na2Ca2(CO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19769000
_cell_length_b 11.15659201
_cell_length_c 5.00689700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ca2(CO3)3
_chemical_formula_sum 'Na4 Ca4 C6 O18'
_cell_volume 402.06229454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.07412300 0.00000000 0.00000000 1.0
Na Na1 1 0.38762900 0.00000000 0.50000000 1.0
Na Na2 1 0.57412300 0.50000000 0.00000000 1.0
Na Na3 1 0.88762900 0.50000000 0.50000000 1.0
Ca Ca4 1 0.50137200 0.28361900 0.50000000 1.0
Ca Ca5 1 0.50137200 0.71638100 0.50000000 1.0
Ca Ca6 1 0.00137200 0.78361900 0.50000000 1.0
Ca Ca7 1 0.00137200 0.21638100 0.50000000 1.0
C C8 1 0.33019350 0.79590450 0.00000000 1.0
C C9 1 0.33019350 0.20409550 0.00000000 1.0
C C10 1 0.77427500 0.00000000 0.50000000 1.0
C C11 1 0.83019350 0.29590450 0.00000000 1.0
C C12 1 0.83019350 0.70409550 0.00000000 1.0
C C13 1 0.27427500 0.50000000 0.50000000 1.0
O O14 1 0.68829650 0.89847850 0.50000000 1.0
O O15 1 0.68829650 0.10152150 0.50000000 1.0
O O16 1 0.42545500 0.69791900 0.00000000 1.0
O O17 1 0.95816300 0.00000000 0.50000000 1.0
O O18 1 0.42545500 0.30208100 0.00000000 1.0
O O19 1 0.28476850 0.84561350 0.77389300 1.0
O O20 1 0.28476850 0.15438650 0.22610700 1.0
O O21 1 0.28476850 0.84561350 0.22610700 1.0
O O22 1 0.28476850 0.15438650 0.77389300 1.0
O O23 1 0.18829650 0.39847850 0.50000000 1.0
O O24 1 0.18829650 0.60152150 0.50000000 1.0
O O25 1 0.92545500 0.19791900 0.00000000 1.0
O O26 1 0.45816300 0.50000000 0.50000000 1.0
O O27 1 0.92545500 0.80208100 0.00000000 1.0
O O28 1 0.78476850 0.34561350 0.77389300 1.0
O O29 1 0.78476850 0.65438650 0.22610700 1.0
O O30 1 0.78476850 0.34561350 0.22610700 1.0
O O31 1 0.78476850 0.65438650 0.77389300 1.0
| [
[
5.006897,
0.44831237927704387,
0.28922932103992915
],
[
2.5034485,
2.3444663500773206,
1.5125355488227212
],
[
2.5034485,
1.3170185438354378,
4.615259621213738
],
[
2.5034484999999997,
4.747800047503015,
-0.7025339315241345
],
[
5.006897,
3.2... | [
[
5.006897,
0,
3.0658401923552427e-16
],
[
-3.703468021395289e-16,
6.048222269431133,
-2.736435459213755
],
[
0,
0,
6.63845401
]
] | [
11,
11,
20,
20,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.46559 | 4.9808 | 0 | 38 | 38 | [
"C",
"Ca",
"Na",
"O"
] |
mp-477 | mp-477 | SmGa2 | # generated using pymatgen
data_SmGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25728255
_cell_length_b 4.25728255
_cell_length_c 4.23239100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000857
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa2
_chemical_formula_sum 'Sm1 Ga2'
_cell_volume 66.43261164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.33333300 0.66666700 0.50000000 1
Ga Ga2 1 0.66666700 0.33333300 0.50000000 1
| # generated using pymatgen
data_SmGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25728255
_cell_length_b 4.25728255
_cell_length_c 4.23239100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa2
_chemical_formula_sum 'Sm1 Ga2'
_cell_volume 66.43261733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.33333333 0.66666667 0.50000000 1.0
Ga Ga2 1 0.66666667 0.33333333 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.116195500000001,
2.457943013998159,
3.676461462767597e-7
],
[
2.1161955000000003,
1.2289715069990796,
2.1286414588230738
]
] | [
[
4.232391,
0,
2.5915920454450323e-16
],
[
1.4115605530709271e-15,
3.6869145209972376,
-2.128640723530781
],
[
0,
0,
4.25728255
]
] | [
62,
31,
31
] | [
1,
1,
1
] | -0.684658 | 0 | 0 | 191 | 191 | [
"Sm",
"Ga"
] |
mp-1103633 | mp-1103633 | Sm2Au | # generated using pymatgen
data_Sm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26960800
_cell_length_b 5.02616300
_cell_length_c 9.22162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Au
_chemical_formula_sum 'Sm8 Au4'
_cell_volume 336.94175291
_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
Sm Sm0 1 0.84843800 0.25000000 0.91536000 1
Sm Sm1 1 0.34843800 0.25000000 0.58464000 1
Sm Sm2 1 0.15156200 0.75000000 0.08464000 1
Sm Sm3 1 0.65156200 0.75000000 0.41536000 1
Sm Sm4 1 0.48984100 0.25000000 0.17604400 1
Sm Sm5 1 0.98984100 0.25000000 0.32395600 1
Sm Sm6 1 0.51015900 0.75000000 0.82395600 1
Sm Sm7 1 0.01015900 0.75000000 0.67604400 1
Au Au8 1 0.25663200 0.25000000 0.90319600 1
Au Au9 1 0.75663200 0.25000000 0.59680400 1
Au Au10 1 0.74336800 0.75000000 0.09680400 1
Au Au11 1 0.24336800 0.75000000 0.40319600 1
| # generated using pymatgen
data_Sm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02616300
_cell_length_b 7.26960800
_cell_length_c 9.22162100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Au
_chemical_formula_sum 'Sm8 Au4'
_cell_volume 336.94175291
_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
Sm Sm0 1 0.25000000 0.84843800 0.91536000 1.0
Sm Sm1 1 0.25000000 0.34843800 0.58464000 1.0
Sm Sm2 1 0.75000000 0.15156200 0.08464000 1.0
Sm Sm3 1 0.75000000 0.65156200 0.41536000 1.0
Sm Sm4 1 0.25000000 0.48984100 0.17604400 1.0
Sm Sm5 1 0.25000000 0.98984100 0.32395600 1.0
Sm Sm6 1 0.75000000 0.51015900 0.82395600 1.0
Sm Sm7 1 0.75000000 0.01015900 0.67604400 1.0
Au Au8 1 0.25000000 0.25663200 0.90319600 1.0
Au Au9 1 0.25000000 0.75663200 0.59680400 1.0
Au Au10 1 0.75000000 0.74336800 0.09680400 1.0
Au Au11 1 0.75000000 0.24336800 0.40319600 1.0
| [
[
3.7696222500000003,
1.101796327695999,
0.7805180014400018
],
[
3.76962225,
4.736600327695999,
3.8302924985600004
],
[
1.2565407499999997,
6.167811672304,
8.44110299856
],
[
1.2565407499999999,
2.533007672304,
5.391328501440001
],
[
3.76962225,
... | [
[
5.026163,
0,
3.0776372149714294e-16
],
[
-4.451351084127996e-16,
7.269608,
4.451351084127996e-16
],
[
0,
0,
9.221621
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.578408 | 0 | 0 | 62 | 62 | [
"Au",
"Sm"
] |
mp-1027293 | mp-1027293 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22709094
_cell_length_b 3.22709094
_cell_length_c 36.41709300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001917
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 328.44165348
_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 0.00000000 0.00000000 0.09390200 1
Mo Mo1 1 0.33333300 0.66666700 0.65760300 1
W W2 1 0.00000000 0.00000000 0.46965600 1
W W3 1 0.33333300 0.66666700 0.28175300 1
Se Se4 1 0.33333300 0.66666700 0.42247500 1
Se Se5 1 0.33333300 0.66666700 0.51685200 1
S S6 1 0.00000000 0.00000000 0.32458900 1
S S7 1 0.00000000 0.00000000 0.70020300 1
S S8 1 0.33333300 0.66666700 0.05127600 1
S S9 1 0.33333300 0.66666700 0.13653700 1
S S10 1 0.00000000 0.00000000 0.23893300 1
S S11 1 0.00000000 0.00000000 0.61496800 1
| # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22709094
_cell_length_b 3.22709094
_cell_length_c 36.41709300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 328.44171793
_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 0.00000000 0.00000000 0.09390200 1.0
Mo Mo1 1 0.33333333 0.66666667 0.65760300 1.0
W W2 1 0.00000000 0.00000000 0.46965600 1.0
W W3 1 0.33333333 0.66666667 0.28175300 1.0
Se Se4 1 0.33333333 0.66666667 0.42247500 1.0
Se Se5 1 0.33333333 0.66666667 0.51685200 1.0
S S6 1 0.00000000 0.00000000 0.32458900 1.0
S S7 1 0.00000000 0.00000000 0.70020300 1.0
S S8 1 0.33333333 0.66666667 0.05127600 1.0
S S9 1 0.33333333 0.66666667 0.13653700 1.0
S S10 1 0.00000000 0.00000000 0.23893300 1.0
S S11 1 0.00000000 0.00000000 0.61496800 1.0
| [
[
0,
0,
32.997455133114
],
[
1.6135450024679996,
0.9315810014307592,
12.469103391921
],
[
0,
0,
19.313586769991996
],
[
1.6135450024679996,
0.9315810014307592,
26.156467795971004
],
[
1.6135450024679996,
0.9315810014307592,
21.0317816348250... | [
[
3.2270900049359987,
0,
9.141601974587956e-16
],
[
-1.6135450024679996,
2.7947430042922776,
1.9760232951142114e-16
],
[
0,
0,
36.417093
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.095753 | 0.5818 | 0.051118 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1102032 | mp-1102032 | HfNiP | # generated using pymatgen
data_HfNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70147900
_cell_length_b 6.31854100
_cell_length_c 7.14867600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNiP
_chemical_formula_sum 'Hf4 Ni4 P4'
_cell_volume 167.19285414
_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
Hf Hf0 1 0.25000000 0.02297900 0.81692300 1
Hf Hf1 1 0.25000000 0.52297900 0.68307700 1
Hf Hf2 1 0.75000000 0.97702100 0.18307700 1
Hf Hf3 1 0.75000000 0.47702100 0.31692300 1
Ni Ni4 1 0.25000000 0.15305400 0.43501800 1
Ni Ni5 1 0.25000000 0.65305400 0.06498200 1
Ni Ni6 1 0.75000000 0.84694600 0.56498200 1
Ni Ni7 1 0.75000000 0.34694600 0.93501800 1
P P8 1 0.25000000 0.77505300 0.38536200 1
P P9 1 0.25000000 0.27505300 0.11463800 1
P P10 1 0.75000000 0.22494700 0.61463800 1
P P11 1 0.75000000 0.72494700 0.88536200 1
| # generated using pymatgen
data_HfNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70147900
_cell_length_b 6.31854100
_cell_length_c 7.14867600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNiP
_chemical_formula_sum 'Hf4 Ni4 P4'
_cell_volume 167.19285414
_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
Hf Hf0 1 0.25000000 0.02297900 0.18307700 1.0
Hf Hf1 1 0.25000000 0.52297900 0.31692300 1.0
Hf Hf2 1 0.75000000 0.97702100 0.81692300 1.0
Hf Hf3 1 0.75000000 0.47702100 0.68307700 1.0
Ni Ni4 1 0.25000000 0.15305400 0.56498200 1.0
Ni Ni5 1 0.25000000 0.65305400 0.93501800 1.0
Ni Ni6 1 0.75000000 0.84694600 0.43501800 1.0
Ni Ni7 1 0.75000000 0.34694600 0.06498200 1.0
P P8 1 0.25000000 0.77505300 0.61463800 1.0
P P9 1 0.25000000 0.27505300 0.88536200 1.0
P P10 1 0.75000000 0.22494700 0.38536200 1.0
P P11 1 0.75000000 0.72494700 0.11463800 1.0
| [
[
0.92536975,
0.145193753639,
5.839917843948
],
[
0.9253697499999998,
3.304464253639,
4.883096156052001
],
[
2.7761092499999998,
6.173347246361,
1.3087581560520005
],
[
2.77610925,
3.014076746361,
2.2655798439480006
],
[
0.9253697499999999,
0.9... | [
[
3.701479,
0,
2.266502204730573e-16
],
[
-3.868990505465658e-16,
6.318541,
3.868990505465658e-16
],
[
0,
0,
7.148676
]
] | [
72,
72,
72,
72,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.060396 | 0 | 0 | 62 | 62 | [
"Hf",
"Ni",
"P"
] |
mp-780535 | mp-780535 | BaLu2O4 | # generated using pymatgen
data_BaLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81721756
_cell_length_b 5.81721756
_cell_length_c 11.31706800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.20075983
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLu2O4
_chemical_formula_sum 'Ba2 Lu4 O8'
_cell_volume 213.04020560
_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 0.88965100 0.11034900 0.25000000 1
Ba Ba1 1 0.11034900 0.88965100 0.75000000 1
Lu Lu2 1 0.63568400 0.36431600 0.43004600 1
Lu Lu3 1 0.63568400 0.36431600 0.06995400 1
Lu Lu4 1 0.36431600 0.63568400 0.56995400 1
Lu Lu5 1 0.36431600 0.63568400 0.93004600 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.56938300 0.43061700 0.25000000 1
O O9 1 0.74044500 0.25955500 0.60014200 1
O O10 1 0.74044500 0.25955500 0.89985800 1
O O11 1 0.43061700 0.56938300 0.75000000 1
O O12 1 0.25955500 0.74044500 0.39985800 1
O O13 1 0.25955500 0.74044500 0.10014200 1
| # generated using pymatgen
data_BaLu2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38208200
_cell_length_b 11.13200799
_cell_length_c 11.31706800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLu2O4
_chemical_formula_sum 'Ba4 Lu8 O16'
_cell_volume 426.08041050
_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
Ba Ba0 1 0.00000000 0.11034900 0.75000000 1.0
Ba Ba1 1 0.50000000 0.38965100 0.25000000 1.0
Ba Ba2 1 0.50000000 0.61034900 0.75000000 1.0
Ba Ba3 1 0.00000000 0.88965100 0.25000000 1.0
Lu Lu4 1 0.00000000 0.36431600 0.93004600 1.0
Lu Lu5 1 0.00000000 0.36431600 0.56995400 1.0
Lu Lu6 1 0.50000000 0.13568400 0.06995400 1.0
Lu Lu7 1 0.50000000 0.13568400 0.43004600 1.0
Lu Lu8 1 0.50000000 0.86431600 0.93004600 1.0
Lu Lu9 1 0.50000000 0.86431600 0.56995400 1.0
Lu Lu10 1 0.00000000 0.63568400 0.06995400 1.0
Lu Lu11 1 0.00000000 0.63568400 0.43004600 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.43061700 0.75000000 1.0
O O15 1 0.00000000 0.25955500 0.10014200 1.0
O O16 1 0.00000000 0.25955500 0.39985800 1.0
O O17 1 0.50000000 0.06938300 0.25000000 1.0
O O18 1 0.50000000 0.24044500 0.89985800 1.0
O O19 1 0.50000000 0.24044500 0.60014200 1.0
O O20 1 0.50000000 0.50000000 0.50000000 1.0
O O21 1 0.50000000 0.50000000 0.00000000 1.0
O O22 1 0.50000000 0.93061700 0.75000000 1.0
O O23 1 0.50000000 0.75955500 0.10014200 1.0
O O24 1 0.50000000 0.75955500 0.39985800 1.0
O O25 1 0.00000000 0.56938300 0.25000000 1.0
O O26 1 0.00000000 0.74044500 0.89985800 1.0
O O27 1 0.00000000 0.74044500 0.60014200 1.0
| [
[
-3.5275682309834776e-16,
1.228405949875821,
8.487801000000001
],
[
1.6910409984883374,
4.337598045972899,
2.8292670000000015
],
[
3.131962511270811e-17,
4.055568623503245,
6.450208174872002
],
[
3.131962511270811e-17,
4.055568623503245,
10.52539382512800... | [
[
3.3820819969766753,
0,
9.580658554453155e-16
],
[
-1.6910409984883377,
5.56600399584872,
3.562018432398888e-16
],
[
0,
0,
11.317068
]
] | [
56,
56,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.715066 | 2.9345 | 0.046885 | 63 | 63 | [
"Ba",
"Lu",
"O"
] |
mp-759725 | mp-759725 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91421800
_cell_length_b 5.65022400
_cell_length_c 10.07165900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 279.65403963
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.46868300 0.11475200 0.74021200 1
V V1 1 0.46868300 0.38524800 0.24021200 1
V V2 1 0.96868300 0.61475200 0.75978800 1
V V3 1 0.96868300 0.88524800 0.25978800 1
O O4 1 0.26090400 0.18769000 0.18442100 1
O O5 1 0.26090400 0.31231000 0.68442100 1
O O6 1 0.76090400 0.81231000 0.81557900 1
O O7 1 0.76090400 0.68769000 0.31557900 1
F F8 1 0.17524500 0.55495800 0.90060200 1
F F9 1 0.17524500 0.94504200 0.40060200 1
F F10 1 0.24526400 0.82517500 0.68943100 1
F F11 1 0.24526400 0.67482500 0.18943100 1
F F12 1 0.34686600 0.05830400 0.90283300 1
F F13 1 0.34686600 0.44169600 0.40283300 1
F F14 1 0.67524500 0.05495800 0.59939800 1
F F15 1 0.67524500 0.44504200 0.09939800 1
F F16 1 0.74526400 0.32517500 0.81056900 1
F F17 1 0.74526400 0.17482500 0.31056900 1
F F18 1 0.84686600 0.94169600 0.09716700 1
F F19 1 0.84686600 0.55830400 0.59716700 1
| # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91421800
_cell_length_b 5.65022400
_cell_length_c 10.07165900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF3
_chemical_formula_sum 'V4 O4 F12'
_cell_volume 279.65403963
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.46868300 0.11475200 0.25978800 1.0
V V1 1 0.46868300 0.38524800 0.75978800 1.0
V V2 1 0.96868300 0.61475200 0.24021200 1.0
V V3 1 0.96868300 0.88524800 0.74021200 1.0
O O4 1 0.26090400 0.18769000 0.81557900 1.0
O O5 1 0.26090400 0.31231000 0.31557900 1.0
O O6 1 0.76090400 0.81231000 0.18442100 1.0
O O7 1 0.76090400 0.68769000 0.68442100 1.0
F F8 1 0.17524500 0.55495800 0.09939800 1.0
F F9 1 0.17524500 0.94504200 0.59939800 1.0
F F10 1 0.24526400 0.82517500 0.31056900 1.0
F F11 1 0.24526400 0.67482500 0.81056900 1.0
F F12 1 0.34686600 0.05830400 0.09716700 1.0
F F13 1 0.34686600 0.44169600 0.59716700 1.0
F F14 1 0.67524500 0.05495800 0.40060200 1.0
F F15 1 0.67524500 0.44504200 0.90060200 1.0
F F16 1 0.74526400 0.32517500 0.18943100 1.0
F F17 1 0.74526400 0.17482500 0.68943100 1.0
F F18 1 0.84686600 0.94169600 0.90283300 1.0
F F19 1 0.84686600 0.55830400 0.40283300 1.0
| [
[
2.303210434894,
0.648374504448,
7.455162851708001
],
[
2.303210434894,
2.1767374955519996,
2.4193333517080005
],
[
4.760319434894,
3.4734865044479997,
7.652325648292001
],
[
4.760319434894,
5.001849495552,
2.616496148292001
],
[
1.282139133072000... | [
[
4.914218,
0,
3.0090906720061537e-16
],
[
-3.459764368032777e-16,
5.650224,
3.459764368032777e-16
],
[
0,
0,
10.071659
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.666257 | 3.1274 | 0.04782 | 33 | 33 | [
"F",
"O",
"V"
] |
mp-1219857 | mp-1219857 | Rb2InGe4As7 | # generated using pymatgen
data_Rb2InGe4As7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71840277
_cell_length_b 8.71840277
_cell_length_c 12.66386822
_cell_angle_alpha 89.85075871
_cell_angle_beta 89.85075871
_cell_angle_gamma 25.82534469
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InGe4As7
_chemical_formula_sum 'Rb2 In1 Ge4 As7'
_cell_volume 419.32985368
_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 0.26921400 0.26921400 0.66506900 1
Rb Rb1 1 0.73562300 0.73562300 0.14597400 1
In In2 1 0.46810100 0.46810100 0.08902900 1
Ge Ge3 1 0.02582700 0.02582700 0.86396500 1
Ge Ge4 1 0.97076500 0.97076500 0.37073100 1
Ge Ge5 1 0.34071800 0.34071800 0.95915900 1
Ge Ge6 1 0.53014600 0.53014600 0.60073100 1
As As7 1 0.59533700 0.59533700 0.77586500 1
As As8 1 0.40496400 0.40496400 0.28930200 1
As As9 1 0.07327300 0.07327300 0.04804700 1
As As10 1 0.94281800 0.94281800 0.56324500 1
As As11 1 0.88057000 0.88057000 0.84304200 1
As As12 1 0.11706000 0.11706000 0.35264100 1
As As13 1 0.64558400 0.64558400 0.47246000 1
| # generated using pymatgen
data_Rb2InGe4As7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.99586000
_cell_length_b 3.89652800
_cell_length_c 12.66386822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15311326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2InGe4As7
_chemical_formula_sum 'Rb4 In2 Ge8 As14'
_cell_volume 838.65970717
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.76921400 0.50000000 0.33493100 1.0
Rb Rb1 1 0.73562300 0.00000000 0.85402600 1.0
Rb Rb2 1 0.26921400 0.00000000 0.33493100 1.0
Rb Rb3 1 0.23562300 0.50000000 0.85402600 1.0
In In4 1 0.96810100 0.50000000 0.91097100 1.0
In In5 1 0.46810100 0.00000000 0.91097100 1.0
Ge Ge6 1 0.52582700 0.50000000 0.13603500 1.0
Ge Ge7 1 0.97076500 0.00000000 0.62926900 1.0
Ge Ge8 1 0.84071800 0.50000000 0.04084100 1.0
Ge Ge9 1 0.53014600 0.00000000 0.39926900 1.0
Ge Ge10 1 0.02582700 0.00000000 0.13603500 1.0
Ge Ge11 1 0.47076500 0.50000000 0.62926900 1.0
Ge Ge12 1 0.34071800 0.00000000 0.04084100 1.0
Ge Ge13 1 0.03014600 0.50000000 0.39926900 1.0
As As14 1 0.59533700 0.00000000 0.22413500 1.0
As As15 1 0.90496400 0.50000000 0.71069800 1.0
As As16 1 0.57327300 0.50000000 0.95195300 1.0
As As17 1 0.94281800 0.00000000 0.43675500 1.0
As As18 1 0.88057000 0.00000000 0.15695800 1.0
As As19 1 0.61706000 0.50000000 0.64735900 1.0
As As20 1 0.64558400 0.00000000 0.52754000 1.0
As As21 1 0.09533700 0.50000000 0.22413500 1.0
As As22 1 0.40496400 0.00000000 0.71069800 1.0
As As23 1 0.07327300 0.00000000 0.95195300 1.0
As As24 1 0.44281800 0.50000000 0.43675500 1.0
As As25 1 0.38057000 0.50000000 0.15695800 1.0
As As26 1 0.11706000 0.00000000 0.64735900 1.0
As As27 1 0.14558400 0.50000000 0.52754000 1.0
| [
[
-2.2809114641230272e-15,
4.575507115134137,
8.434573469490836
],
[
1.9482639998646818,
4.004601220550386,
1.859297142968406
],
[
-3.987620142810702e-15,
7.955750652274414,
1.1487119694175074
],
[
-2.0190481877972325e-16,
0.4389505087498025,
10.9423119303... | [
[
3.896527999729367,
0,
2.385935271328304e-16
],
[
-1.9482639998646878,
8.497899654427584,
0.022709250417246894
],
[
0,
0,
12.66386822
]
] | [
37,
37,
49,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.186097 | 0 | 0.041097 | 8 | 8 | [
"As",
"Ge",
"In",
"Rb"
] |
mp-973092 | mp-973092 | ScCu3 | # generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56734383
_cell_length_b 4.56734383
_cell_length_c 4.56734383
_cell_angle_alpha 128.83191279
_cell_angle_beta 128.83191279
_cell_angle_gamma 75.28118388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3
_chemical_formula_sum 'Sc1 Cu3'
_cell_volume 56.27724128
_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94467400
_cell_length_b 3.94467400
_cell_length_c 7.23336800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3
_chemical_formula_sum 'Sc2 Cu6'
_cell_volume 112.55448274
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.4645394760191013,
0.8657931840568882,
0.5802252773007117
],
[
0.2777987181513823,
2.597379552170665,
0.5802252771319267
],
[
1.371169097085242,
1.7315863681137764,
-1.7034466377836808
]
] | [
[
3.557909854952961,
0,
-1.7034466376148958
],
[
-0.8155716607824772,
3.4631727362275537,
-1.703446637952466
],
[
0,
0,
4.56734383
]
] | [
21,
29,
29,
29
] | [
1,
1,
1
] | -0.164098 | 0 | 0.030542 | 139 | 139 | [
"Sc",
"Cu"
] |
mp-31036 | mp-31036 | CuTe2Br | # generated using pymatgen
data_CuTe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22846400
_cell_length_b 8.39697300
_cell_length_c 12.77589753
_cell_angle_alpha 64.63235631
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTe2Br
_chemical_formula_sum 'Cu4 Te8 Br4'
_cell_volume 506.81988772
_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 0.13023400 0.17901500 0.25089100 1
Cu Cu1 1 0.63023400 0.82098500 0.24910900 1
Cu Cu2 1 0.86976600 0.82098500 0.74910900 1
Cu Cu3 1 0.36976600 0.17901500 0.75089100 1
Te Te4 1 0.03035800 0.27869200 0.85380500 1
Te Te5 1 0.78816900 0.41205800 0.14962800 1
Te Te6 1 0.71183100 0.41205800 0.64962800 1
Te Te7 1 0.21183100 0.58794200 0.85037200 1
Te Te8 1 0.53035800 0.72130800 0.64619500 1
Te Te9 1 0.96964200 0.72130800 0.14619500 1
Te Te10 1 0.46964200 0.27869200 0.35380500 1
Te Te11 1 0.28816900 0.58794200 0.35037200 1
Br Br12 1 0.12363100 0.08451100 0.62114400 1
Br Br13 1 0.37636900 0.08451100 0.12114400 1
Br Br14 1 0.87636900 0.91548900 0.37885600 1
Br Br15 1 0.62363100 0.91548900 0.87885600 1
| # generated using pymatgen
data_CuTe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39697300
_cell_length_b 5.22846400
_cell_length_c 12.77589753
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.36764369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuTe2Br
_chemical_formula_sum 'Cu4 Te8 Br4'
_cell_volume 506.81988782
_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 0.17901500 0.86976600 0.74910900 1.0
Cu Cu1 1 0.82098500 0.36976600 0.75089100 1.0
Cu Cu2 1 0.82098500 0.13023400 0.25089100 1.0
Cu Cu3 1 0.17901500 0.63023400 0.24910900 1.0
Te Te4 1 0.27869200 0.96964200 0.14619500 1.0
Te Te5 1 0.41205800 0.21183100 0.85037200 1.0
Te Te6 1 0.41205800 0.28816900 0.35037200 1.0
Te Te7 1 0.58794200 0.78816900 0.14962800 1.0
Te Te8 1 0.72130800 0.46964200 0.35380500 1.0
Te Te9 1 0.72130800 0.03035800 0.85380500 1.0
Te Te10 1 0.27869200 0.53035800 0.64619500 1.0
Te Te11 1 0.58794200 0.71183100 0.64962800 1.0
Br Br12 1 0.08451100 0.87636900 0.37885600 1.0
Br Br13 1 0.08451100 0.62363100 0.87885600 1.0
Br Br14 1 0.91548900 0.12363100 0.62114400 1.0
Br Br15 1 0.91548900 0.37636900 0.12114400 1.0
| [
[
0.6809237805759997,
3.499438222433601,
2.1015050170223635
],
[
3.2951557805759997,
0.5705657114887003,
2.822005661560758
],
[
4.547540219424001,
4.640569645411,
7.745516340143878
],
[
1.9333082194239994,
7.569442156355901,
7.025015695605484
],
[
... | [
[
5.228464,
0,
3.2015108510285833e-16
],
[
-4.984317290195081e-16,
8.1400078678446,
-2.061413950218877
],
[
0,
0,
11.908435307385117
]
] | [
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.547726 | 0.7913 | 0 | 14 | 14 | [
"Br",
"Cu",
"Te"
] |
mp-862257 | mp-862257 | Sc2ZnAu | # generated using pymatgen
data_Sc2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78635772
_cell_length_b 4.78635772
_cell_length_c 4.78635772
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnAu
_chemical_formula_sum 'Sc2 Zn1 Au1'
_cell_volume 77.53547689
_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 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Sc2ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76893200
_cell_length_b 6.76893200
_cell_length_c 6.76893200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnAu
_chemical_formula_sum 'Sc8 Zn4 Au4'
_cell_volume 310.14190783
_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
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.145107377119765,
2.93103353510777,
7.179536580000001
],
[
1.3817024590399214,
0.9770111783692557,
2.39317886
],
[
0,
0,
0
],
[
2.7634049180798437,
1.954022356738513,
4.78635772
]
] | [
[
4.145107377119765,
0,
2.3931788600000004
],
[
1.3817024590399218,
3.908044713477026,
2.3931788600000004
],
[
0,
0,
4.78635772
]
] | [
21,
21,
30,
79
] | [
1,
1,
1
] | -0.599019 | 0 | 0 | 225 | 225 | [
"Sc",
"Zn",
"Au"
] |
mp-1217145 | mp-1217145 | Ti2As4W3 | # generated using pymatgen
data_Ti2As4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00501487
_cell_length_b 7.00501487
_cell_length_c 9.58238927
_cell_angle_alpha 47.05336706
_cell_angle_beta 47.05336706
_cell_angle_gamma 27.78606345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2As4W3
_chemical_formula_sum 'Ti2 As4 W3'
_cell_volume 156.14075830
_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 0.99846400 0.99846400 0.00252300 1
Ti Ti1 1 0.63304500 0.63304500 0.66976400 1
As As2 1 0.71367800 0.71367800 0.34114000 1
As As3 1 0.27995400 0.27995400 0.66605300 1
As As4 1 0.05413500 0.05413500 0.23323500 1
As As5 1 0.94570500 0.94570500 0.77206300 1
W W6 1 0.37337700 0.37337700 0.31905200 1
W W7 1 0.30523100 0.30523100 0.06307500 1
W W8 1 0.69641000 0.69641000 0.93309600 1
| # generated using pymatgen
data_Ti2As4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.60017600
_cell_length_b 3.36394800
_cell_length_c 9.58238927
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.57553564
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2As4W3
_chemical_formula_sum 'Ti4 As8 W6'
_cell_volume 312.28151639
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.99846400 0.00000000 0.99747700 1.0
Ti Ti1 1 0.63304500 0.00000000 0.33023600 1.0
Ti Ti2 1 0.49846400 0.50000000 0.99747700 1.0
Ti Ti3 1 0.13304500 0.50000000 0.33023600 1.0
As As4 1 0.71367800 0.00000000 0.65886000 1.0
As As5 1 0.27995400 0.00000000 0.33394700 1.0
As As6 1 0.55413500 0.50000000 0.76676500 1.0
As As7 1 0.44570500 0.50000000 0.22793700 1.0
As As8 1 0.21367800 0.50000000 0.65886000 1.0
As As9 1 0.77995400 0.50000000 0.33394700 1.0
As As10 1 0.05413500 0.00000000 0.76676500 1.0
As As11 1 0.94570500 0.00000000 0.22793700 1.0
W W12 1 0.37337700 0.00000000 0.68094800 1.0
W W13 1 0.80523100 0.50000000 0.93692500 1.0
W W14 1 0.19641000 0.50000000 0.06690400 1.0
W W15 1 0.87337700 0.50000000 0.68094800 1.0
W W16 1 0.30523100 0.00000000 0.93692500 1.0
W W17 1 0.69641000 0.00000000 0.06690400 1.0
| [
[
3.262126673407339,
0.0037330247839132548,
0.8215678520284668
],
[
2.1713042356506427,
0.43617232748440576,
5.248606014027425
],
[
2.7050099966596095,
1.5741533143446167,
3.082592839486922
],
[
2.164726733427522,
5.263218161595449,
5.275300416658405
],
... | [
[
3.266256830103753,
0,
0.8048058560544374
],
[
1.615325673270541,
6.799680845016143,
0.47465429958523764
],
[
0,
0,
7.030357732246357
]
] | [
22,
22,
33,
33,
33,
33,
74,
74,
74
] | [
1,
1,
1
] | -0.372183 | 0 | 0.066768 | 8 | 8 | [
"As",
"Ti",
"W"
] |
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