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-10000 | mp-10000 | Hf2S | # generated using pymatgen
data_Hf2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38667871
_cell_length_b 3.38667871
_cell_length_c 11.78735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001383
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2S
_chemical_formula_sum 'Hf4 S2'
_cell_volume 117.08332299
_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
Hf Hf0 1 0.66666700 0.33333300 0.89952300 1
Hf Hf1 1 0.33333300 0.66666700 0.39952300 1
Hf Hf2 1 0.66666700 0.33333300 0.60047700 1
Hf Hf3 1 0.33333300 0.66666700 0.10047700 1
S S4 1 0.00000000 0.00000000 0.75000000 1
S S5 1 0.00000000 0.00000000 0.25000000 1
| # generated using pymatgen
data_Hf2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38667871
_cell_length_b 3.38667871
_cell_length_c 11.78735800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2S
_chemical_formula_sum 'Hf4 S2'
_cell_volume 117.08333944
_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
Hf Hf0 1 0.66666667 0.33333333 0.89952300 1.0
Hf Hf1 1 0.33333333 0.66666667 0.39952300 1.0
Hf Hf2 1 0.66666667 0.33333333 0.60047700 1.0
Hf Hf3 1 0.33333333 0.66666667 0.10047700 1.0
S S4 1 0.00000000 0.00000000 0.75000000 1.0
S S5 1 0.00000000 0.00000000 0.25000000 1.0
| [
[
1.7072721007122425e-16,
1.955300001122801,
1.184358369766001
],
[
1.6933390010236906,
0.9776500005614005,
7.078037369765999
],
[
1.7072721007122425e-16,
1.955300001122801,
4.709320630234
],
[
1.6933390010236906,
0.9776500005614005,
10.602999630233999
]... | [
[
3.386678002047381,
0,
9.59367797720409e-16
],
[
-1.6933390010236902,
2.932950001684201,
2.0737426209709935e-16
],
[
0,
0,
11.787358
]
] | [
72,
72,
72,
72,
16,
16
] | [
1,
1,
1
] | -1.195884 | 0 | 0 | 194 | 194 | [
"Hf",
"S"
] |
mp-1174015 | mp-1174015 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87567826
_cell_length_b 5.09764414
_cell_length_c 13.16763911
_cell_angle_alpha 99.59077464
_cell_angle_beta 96.26265956
_cell_angle_gamma 73.62163911
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li6 Mn4 O10'
_cell_volume 182.21150887
_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 0.09999100 0.49977700 0.69988000 1
Li Li1 1 0.59995200 0.99994500 0.20002700 1
Li Li2 1 0.29812900 0.51729900 0.11380100 1
Li Li3 1 0.90178600 0.48270600 0.28624600 1
Li Li4 1 0.51129700 0.46352700 0.48584100 1
Li Li5 1 0.68878300 0.53647700 0.91413700 1
Mn Mn6 1 0.21346400 0.95802100 0.38454800 1
Mn Mn7 1 0.38999000 0.02518100 0.80638200 1
Mn Mn8 1 0.98633600 0.04223800 0.01535100 1
Mn Mn9 1 0.80977700 0.97475000 0.59360900 1
O O10 1 0.35134800 0.26035100 0.96331700 1
O O11 1 0.84865900 0.73973600 0.43671200 1
O O12 1 0.94602500 0.24863700 0.14129700 1
O O13 1 0.25389200 0.75141500 0.25874700 1
O O14 1 0.57994600 0.19374600 0.35310500 1
O O15 1 0.61992700 0.80642100 0.04695500 1
O O16 1 0.17512400 0.19139600 0.54093400 1
O O17 1 0.02517200 0.80860100 0.85912800 1
O O18 1 0.75575600 0.24461300 0.75596400 1
O O19 1 0.44464600 0.75516200 0.64402000 1
| # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78156901
_cell_length_b 2.87567826
_cell_length_c 13.30434736
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.14800122
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2O5
_chemical_formula_sum 'Li12 Mn8 O20'
_cell_volume 364.42302094
_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 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.80144850 0.50000000 0.58614850 1.0
Li Li3 1 0.69855150 0.00000000 0.41385150 1.0
Li Li4 1 0.58854250 0.50000000 0.21410850 1.0
Li Li5 1 0.41145750 0.50000000 0.78589150 1.0
Li Li6 1 0.00000000 0.50000000 0.00000000 1.0
Li Li7 1 0.50000000 0.50000000 0.50000000 1.0
Li Li8 1 0.30144850 0.00000000 0.58614850 1.0
Li Li9 1 0.19855150 0.50000000 0.41385150 1.0
Li Li10 1 0.08854250 0.00000000 0.21410850 1.0
Li Li11 1 0.91145750 0.00000000 0.78589150 1.0
Mn Mn12 1 0.88643600 0.50000000 0.31540150 1.0
Mn Mn13 1 0.20909900 0.00000000 0.89356750 1.0
Mn Mn14 1 0.61356400 0.00000000 0.68459850 1.0
Mn Mn15 1 0.79090100 0.00000000 0.10643250 1.0
Mn Mn16 1 0.38643600 0.00000000 0.31540150 1.0
Mn Mn17 1 0.70909900 0.50000000 0.89356750 1.0
Mn Mn18 1 0.11356400 0.50000000 0.68459850 1.0
Mn Mn19 1 0.29090100 0.50000000 0.10643250 1.0
O O20 1 0.24821650 0.00000000 0.73663250 1.0
O O21 1 0.75178350 0.00000000 0.26336750 1.0
O O22 1 0.65336950 0.00000000 0.55865250 1.0
O O23 1 0.84663050 0.50000000 0.44134750 1.0
O O24 1 0.52002000 0.50000000 0.34684450 1.0
O O25 1 0.97998000 0.00000000 0.65315550 1.0
O O26 1 0.42493050 0.00000000 0.15901550 1.0
O O27 1 0.57506950 0.00000000 0.84098450 1.0
O O28 1 0.34402400 0.50000000 0.94398550 1.0
O O29 1 0.65597600 0.50000000 0.05601450 1.0
O O30 1 0.74821650 0.50000000 0.73663250 1.0
O O31 1 0.25178350 0.50000000 0.26336750 1.0
O O32 1 0.15336950 0.50000000 0.55865250 1.0
O O33 1 0.34663050 0.00000000 0.44134750 1.0
O O34 1 0.02002000 0.00000000 0.34684450 1.0
O O35 1 0.47998000 0.50000000 0.65315550 1.0
O O36 1 0.92493050 0.50000000 0.15901550 1.0
O O37 1 0.07506950 0.50000000 0.84098450 1.0
O O38 1 0.84402400 0.00000000 0.94398550 1.0
O O39 1 0.15597600 0.00000000 0.05601450 1.0
| [
[
3.2494194515915846,
2.4215351242707395,
9.9229466267646
],
[
1.143618399357062,
0.0002662501161175871,
2.75942420029485
],
[
2.6593339184496707,
2.336712678186749,
2.128632671547943
],
[
0.9805694094239352,
2.504174319402561,
4.239340854454441
],
[
... | [
[
2.858516958994313,
0,
0.3136977050896779
],
[
1.3528535510043962,
4.840911202145321,
0.8493184211796445
],
[
0,
0,
13.16763911
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.124023 | 0.0059 | 0.047993 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-189 | mp-189 | SiRu | # generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74398200
_cell_length_b 4.74398200
_cell_length_c 4.74398200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRu
_chemical_formula_sum 'Si4 Ru4'
_cell_volume 106.76504749
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66284000 0.16284000 0.33716000 1
Si Si1 1 0.16284000 0.33716000 0.66284000 1
Si Si2 1 0.33716000 0.66284000 0.16284000 1
Si Si3 1 0.83716000 0.83716000 0.83716000 1
Ru Ru4 1 0.37078900 0.87078900 0.62921100 1
Ru Ru5 1 0.87078900 0.62921100 0.37078900 1
Ru Ru6 1 0.62921100 0.37078900 0.87078900 1
Ru Ru7 1 0.12921100 0.12921100 0.12921100 1
| # generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74398200
_cell_length_b 4.74398200
_cell_length_c 4.74398200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiRu
_chemical_formula_sum 'Si4 Ru4'
_cell_volume 106.76504749
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.66284000 0.16284000 0.33716000 1.0
Si Si1 1 0.16284000 0.33716000 0.66284000 1.0
Si Si2 1 0.33716000 0.66284000 0.16284000 1.0
Si Si3 1 0.83716000 0.83716000 0.83716000 1.0
Ru Ru4 1 0.37078900 0.87078900 0.62921100 1.0
Ru Ru5 1 0.87078900 0.62921100 0.37078900 1.0
Ru Ru6 1 0.62921100 0.37078900 0.87078900 1.0
Ru Ru7 1 0.12921100 0.12921100 0.12921100 1.0
| [
[
3.1445010288799997,
0.7725100288800001,
1.5994809711200002
],
[
0.77251002888,
1.59948097112,
3.14450102888
],
[
1.5994809711199998,
3.1445010288799997,
0.7725100288800003
],
[
3.9714719711199997,
3.97147197112,
3.9714719711200006
],
[
1.75901634... | [
[
4.743982,
0,
2.9048511857563295e-16
],
[
-2.9048511857563295e-16,
4.743982,
2.9048511857563295e-16
],
[
0,
0,
4.743982
]
] | [
14,
14,
14,
14,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.613613 | 0.2541 | 0 | 198 | 198 | [
"Si",
"Ru"
] |
mp-865599 | mp-865599 | Lu2RuPt | # generated using pymatgen
data_Lu2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77542868
_cell_length_b 4.77542868
_cell_length_c 4.77542868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2RuPt
_chemical_formula_sum 'Lu2 Ru1 Pt1'
_cell_volume 77.00556137
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Lu2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75347601
_cell_length_b 6.75347601
_cell_length_c 6.75347601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2RuPt
_chemical_formula_sum 'Lu8 Ru4 Pt4'
_cell_volume 308.02224620
_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 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.13564255084079,
2.924340892263153,
7.163143020000001
],
[
1.37854751694693,
0.9747802974210519,
2.3877143400000005
],
[
0,
0,
0
],
[
2.7570950338938602,
1.949560594842102,
4.775428680000001
]
] | [
[
4.135642550840789,
0,
2.3877143400000005
],
[
1.3785475169469297,
3.899121189684204,
2.3877143400000005
],
[
0,
0,
4.77542868
]
] | [
71,
71,
44,
78
] | [
1,
1,
1
] | -0.926285 | 0 | 0 | 225 | 225 | [
"Lu",
"Pt",
"Ru"
] |
mp-1228580 | mp-1228580 | Ba2As6O11 | # generated using pymatgen
data_Ba2As6O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35218700
_cell_length_b 7.32986970
_cell_length_c 9.57520246
_cell_angle_alpha 69.92813871
_cell_angle_beta 86.14813688
_cell_angle_gamma 84.22838253
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2As6O11
_chemical_formula_sum 'Ba2 As6 O11'
_cell_volume 350.82458913
_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 0.21774500 0.31142700 0.41617000 1
Ba Ba1 1 0.74246700 0.69852200 0.56293000 1
As As2 1 0.73680700 0.12763100 0.18628100 1
As As3 1 0.26049600 0.88420700 0.82046600 1
As As4 1 0.80170900 0.59492300 0.11770600 1
As As5 1 0.19506200 0.42043400 0.90833800 1
As As6 1 0.25413400 0.85766300 0.27360700 1
As As7 1 0.73659500 0.13673100 0.73922700 1
O O8 1 0.98956300 0.02428800 0.32016300 1
O O9 1 0.00501200 0.97621100 0.68976000 1
O O10 1 0.90925500 0.45587400 0.83046300 1
O O11 1 0.11680700 0.48221000 0.08134200 1
O O12 1 0.67157900 0.35237800 0.22818900 1
O O13 1 0.33874100 0.65560600 0.79190900 1
O O14 1 0.27547600 0.67756800 0.44556800 1
O O15 1 0.74902400 0.32523800 0.57293200 1
O O16 1 0.48965500 0.01521000 0.31800800 1
O O17 1 0.49265600 0.00845400 0.67902800 1
O O18 1 0.89041700 0.64772600 0.26901500 1
| # generated using pymatgen
data_Ba2As6O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35218700
_cell_length_b 7.32986970
_cell_length_c 9.57520246
_cell_angle_alpha 69.92813871
_cell_angle_beta 86.14813688
_cell_angle_gamma 84.22838253
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2As6O11
_chemical_formula_sum 'Ba2 As6 O11'
_cell_volume 350.82458939
_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 0.21774500 0.31142700 0.41617000 1.0
Ba Ba1 1 0.74246700 0.69852200 0.56293000 1.0
As As2 1 0.73680700 0.12763100 0.18628100 1.0
As As3 1 0.26049600 0.88420700 0.82046600 1.0
As As4 1 0.80170900 0.59492300 0.11770600 1.0
As As5 1 0.19506200 0.42043400 0.90833800 1.0
As As6 1 0.25413400 0.85766300 0.27360700 1.0
As As7 1 0.73659500 0.13673100 0.73922700 1.0
O O8 1 0.98956300 0.02428800 0.32016300 1.0
O O9 1 0.00501200 0.97621100 0.68976000 1.0
O O10 1 0.90925500 0.45587400 0.83046300 1.0
O O11 1 0.11680700 0.48221000 0.08134200 1.0
O O12 1 0.67157900 0.35237800 0.22818900 1.0
O O13 1 0.33874100 0.65560600 0.79190900 1.0
O O14 1 0.27547600 0.67756800 0.44556800 1.0
O O15 1 0.74902400 0.32523800 0.57293200 1.0
O O16 1 0.48965500 0.01521000 0.31800800 1.0
O O17 1 0.49265600 0.00845400 0.67902800 1.0
O O18 1 0.89041700 0.64772600 0.26901500 1.0
| [
[
1.34010984511985,
2.1367277688876003,
4.846626702895426
],
[
4.362592895972106,
4.7926202756309,
7.41432033127962
],
[
4.007295394697377,
0.8756874062650101,
2.3696615190355077
],
[
1.8945524966160512,
6.066621231764742,
10.174098960314636
],
[
4... | [
[
5.340096781909507,
0,
0.35954421537374354
],
[
0.5694126435503816,
6.86108708906935,
2.5155999317357542
],
[
0,
0,
9.57520246
]
] | [
56,
56,
33,
33,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.065663 | 3.1948 | 0.000637 | 1 | 1 | [
"As",
"Ba",
"O"
] |
mp-1105696 | mp-1105696 | Pr(ErS2)3 | # generated using pymatgen
data_Pr(ErS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97934000
_cell_length_b 11.05652300
_cell_length_c 11.30120858
_cell_angle_alpha 71.28812938
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(ErS2)3
_chemical_formula_sum 'Pr2 Er6 S12'
_cell_volume 470.94527827
_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 0.75000000 0.54870400 0.80514400 1
Pr Pr1 1 0.25000000 0.45129600 0.19485600 1
Er Er2 1 0.75000000 0.17994400 0.99807900 1
Er Er3 1 0.25000000 0.82005600 0.00192100 1
Er Er4 1 0.75000000 0.93932400 0.66705900 1
Er Er5 1 0.25000000 0.06067600 0.33294100 1
Er Er6 1 0.75000000 0.66160000 0.41348100 1
Er Er7 1 0.25000000 0.33840000 0.58651900 1
S S8 1 0.75000000 0.97650600 0.88832700 1
S S9 1 0.25000000 0.02349400 0.11167300 1
S S10 1 0.75000000 0.30344400 0.74826600 1
S S11 1 0.25000000 0.69655600 0.25173400 1
S S12 1 0.75000000 0.89639100 0.43900600 1
S S13 1 0.25000000 0.10360900 0.56099400 1
S S14 1 0.75000000 0.41847400 0.40694400 1
S S15 1 0.25000000 0.58152600 0.59305600 1
S S16 1 0.75000000 0.23502600 0.22782300 1
S S17 1 0.25000000 0.76497400 0.77217700 1
S S18 1 0.75000000 0.62011900 0.03622000 1
S S19 1 0.25000000 0.37988100 0.96378000 1
| # generated using pymatgen
data_Pr(ErS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05652300
_cell_length_b 3.97934000
_cell_length_c 11.30120858
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.71187062
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(ErS2)3
_chemical_formula_sum 'Pr2 Er6 S12'
_cell_volume 470.94527849
_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 0.45129600 0.25000000 0.80514400 1.0
Pr Pr1 1 0.54870400 0.75000000 0.19485600 1.0
Er Er2 1 0.82005600 0.25000000 0.99807900 1.0
Er Er3 1 0.17994400 0.75000000 0.00192100 1.0
Er Er4 1 0.06067600 0.25000000 0.66705900 1.0
Er Er5 1 0.93932400 0.75000000 0.33294100 1.0
Er Er6 1 0.33840000 0.25000000 0.41348100 1.0
Er Er7 1 0.66160000 0.75000000 0.58651900 1.0
S S8 1 0.02349400 0.25000000 0.88832700 1.0
S S9 1 0.97650600 0.75000000 0.11167300 1.0
S S10 1 0.69655600 0.25000000 0.74826600 1.0
S S11 1 0.30344400 0.75000000 0.25173400 1.0
S S12 1 0.10360900 0.25000000 0.43900600 1.0
S S13 1 0.89639100 0.75000000 0.56099400 1.0
S S14 1 0.58152600 0.25000000 0.40694400 1.0
S S15 1 0.41847400 0.75000000 0.59305600 1.0
S S16 1 0.76497400 0.25000000 0.22782300 1.0
S S17 1 0.23502600 0.75000000 0.77217700 1.0
S S18 1 0.37988100 0.25000000 0.03622000 1.0
S S19 1 0.62011900 0.75000000 0.96378000 1.0
| [
[
0.9948350000000001,
4.726024769465519,
7.49833775019787
],
[
2.9845049999999995,
5.746092797420779,
0.25583622116910426
],
[
0.9948349999999999,
8.587722843430509,
8.370731945300657
],
[
2.984505,
1.884394723455789,
-0.6165579739336814
],
[
0.994... | [
[
3.97934,
0,
2.4366429968595143e-16
],
[
-6.412322629291036e-16,
10.472117566886297,
-3.5470346086330258
],
[
0,
0,
11.30120858
]
] | [
59,
59,
68,
68,
68,
68,
68,
68,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.385236 | 1.0144 | 0 | 11 | 11 | [
"Er",
"Pr",
"S"
] |
mp-24199 | mp-24199 | LiHF2 | # generated using pymatgen
data_LiHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77235667
_cell_length_b 4.77235667
_cell_length_c 4.77235623
_cell_angle_alpha 37.06500440
_cell_angle_beta 37.06500440
_cell_angle_gamma 37.06500272
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHF2
_chemical_formula_sum 'Li1 H1 F2'
_cell_volume 35.38319765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.41384800 0.41384800 0.41384800 1
F F3 1 0.58615200 0.58615200 0.58615200 1
| # generated using pymatgen
data_LiHF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03371600
_cell_length_b 3.03371600
_cell_length_c 13.31796467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHF2
_chemical_formula_sum 'Li3 H3 F6'
_cell_volume 106.14959307
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.66666667 0.33333333 0.33333333 1.0
Li Li2 1 0.33333333 0.66666667 0.66666667 1.0
H H3 1 0.33333333 0.66666667 0.16666667 1.0
H H4 1 1.00000000 1.00000000 0.50000000 1.0
H H5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.33333333 0.66666667 0.08051467 1.0
F F7 1 0.33333333 0.66666667 0.25281867 1.0
F F8 1 0.00000000 0.00000000 0.41384800 1.0
F F9 1 0.00000000 0.00000000 0.58615200 1.0
F F10 1 0.66666667 0.33333333 0.74718133 1.0
F F11 1 0.66666667 0.33333333 0.91948533 1.0
| [
[
0,
0,
0
],
[
2.076488780670705,
1.288799067759313,
3.350421781353182
],
[
1.7187014578060196,
1.066733833188112,
4.417722842446742
],
[
2.4342761035353897,
1.5108643023305135,
2.2831207202596207
]
] | [
[
2.876398249250049,
0,
0.9642436663531821
],
[
1.2765793120913604,
2.577598135518626,
0.9642436663531821
],
[
0,
0,
4.77235623
]
] | [
3,
1,
9,
9
] | [
1,
1,
1
] | -2.540592 | 8.0926 | 0 | 166 | 166 | [
"F",
"H",
"Li"
] |
mp-1079148 | mp-1079148 | LuSnRh | # generated using pymatgen
data_LuSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62188385
_cell_length_b 7.62188385
_cell_length_c 3.66142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnRh
_chemical_formula_sum 'Lu3 Sn3 Rh3'
_cell_volume 184.20650317
_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
Lu Lu0 1 0.40182400 0.40182400 0.50000000 1
Lu Lu1 1 0.59817600 0.00000000 0.50000000 1
Lu Lu2 1 0.00000000 0.59817600 0.50000000 1
Sn Sn3 1 0.73297300 0.73297300 0.00000000 1
Sn Sn4 1 0.26702700 0.00000000 0.00000000 1
Sn Sn5 1 0.00000000 0.26702700 0.00000000 1
Rh Rh6 1 0.66666700 0.33333300 0.00000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_LuSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62188385
_cell_length_b 7.62188385
_cell_length_c 3.66142100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuSnRh
_chemical_formula_sum 'Lu3 Sn3 Rh3'
_cell_volume 184.20650062
_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
Lu Lu0 1 0.40182400 0.40182400 0.50000000 1.0
Lu Lu1 1 0.59817600 0.00000000 0.50000000 1.0
Lu Lu2 1 0.00000000 0.59817600 0.50000000 1.0
Sn Sn3 1 0.73297300 0.73297300 0.00000000 1.0
Sn Sn4 1 0.26702700 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.26702700 0.00000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.8307105000000015,
3.9484073148550407,
-2.2796140844479376
],
[
1.830710500000001,
2.652337808411425,
1.5313278692803247
],
[
1.8307105000000023,
6.600745123266464,
0.7482859225475894
],
[
3.6614210000000007,
1.762577168030475,
-1.0176244284756983
],
... | [
[
3.661421,
0,
2.2419737539904505e-16
],
[
2.5271406168532695e-15,
6.6007451232664645,
-3.810942071310012
],
[
0,
0,
7.62188385
]
] | [
71,
71,
71,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.899361 | 0 | 0 | 189 | 189 | [
"Lu",
"Rh",
"Sn"
] |
mp-1222977 | mp-1222977 | LaY3(MnSi)4 | # generated using pymatgen
data_LaY3(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95850800
_cell_length_b 3.95850800
_cell_length_c 14.60459900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3(MnSi)4
_chemical_formula_sum 'La1 Y3 Mn4 Si4'
_cell_volume 228.85093490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.16759300 1
Y Y1 1 0.50000000 0.50000000 0.66524600 1
Y Y2 1 0.00000000 0.00000000 0.34763100 1
Y Y3 1 0.00000000 0.00000000 0.83320700 1
Mn Mn4 1 0.50000000 0.00000000 0.99225100 1
Mn Mn5 1 0.50000000 0.00000000 0.50478100 1
Mn Mn6 1 0.00000000 0.50000000 0.99225100 1
Mn Mn7 1 0.00000000 0.50000000 0.50478100 1
Si Si8 1 0.50000000 0.50000000 0.40817300 1
Si Si9 1 0.50000000 0.50000000 0.89491600 1
Si Si10 1 0.00000000 0.00000000 0.08628500 1
Si Si11 1 0.00000000 0.00000000 0.60288300 1
| # generated using pymatgen
data_LaY3(MnSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95850800
_cell_length_b 3.95850800
_cell_length_c 14.60459900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaY3(MnSi)4
_chemical_formula_sum 'La1 Y3 Mn4 Si4'
_cell_volume 228.85093490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.16759300 1.0
Y Y1 1 0.50000000 0.50000000 0.66524600 1.0
Y Y2 1 0.00000000 0.00000000 0.34763100 1.0
Y Y3 1 0.00000000 0.00000000 0.83320700 1.0
Mn Mn4 1 0.50000000 0.00000000 0.99225100 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50478100 1.0
Mn Mn6 1 0.00000000 0.50000000 0.99225100 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50478100 1.0
Si Si8 1 0.50000000 0.50000000 0.40817300 1.0
Si Si9 1 0.50000000 0.50000000 0.89491600 1.0
Si Si10 1 0.00000000 0.00000000 0.08628500 1.0
Si Si11 1 0.00000000 0.00000000 0.60288300 1.0
| [
[
1.9792539999999998,
1.979254,
2.4476285602070003
],
[
1.9792539999999998,
1.979254,
9.715651066354
],
[
0,
0,
5.077011354969001
],
[
0,
0,
12.168654118993
],
[
1.979254,
0,
14.491427962349
],
[
1.979254,
0,
7.372124087819
... | [
[
3.958508,
0,
2.4238870757995955e-16
],
[
-2.4238870757995955e-16,
3.958508,
2.4238870757995955e-16
],
[
0,
0,
14.604599
]
] | [
57,
39,
39,
39,
25,
25,
25,
25,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.533324 | 0 | 0.011043 | 99 | 99 | [
"La",
"Mn",
"Si",
"Y"
] |
mp-1221609 | mp-1221609 | MnGa(CuSe2)2 | # generated using pymatgen
data_MnGa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93526952
_cell_length_b 6.93526952
_cell_length_c 6.93526952
_cell_angle_alpha 132.24124030
_cell_angle_beta 132.24124030
_cell_angle_gamma 69.84827990
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa(CuSe2)2
_chemical_formula_sum 'Mn1 Ga1 Cu2 Se4'
_cell_volume 179.27696545
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.25000000 0.50000000 1
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.12720300 0.11844500 0.49457600 1
Se Se5 1 0.62386900 0.63262700 0.50542400 1
Se Se6 1 0.36737300 0.87279700 0.99124200 1
Se Se7 1 0.88155500 0.37613100 0.00875800 1
| # generated using pymatgen
data_MnGa(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61496800
_cell_length_b 5.61496800
_cell_length_c 11.37260401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa(CuSe2)2
_chemical_formula_sum 'Mn2 Ga2 Cu4 Se8'
_cell_volume 358.55393154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.74290900 0.75166700 0.37553600 1.0
Se Se9 1 0.25709100 0.24833300 0.37553600 1.0
Se Se10 1 0.74833300 0.24290900 0.12446400 1.0
Se Se11 1 0.25166700 0.75709100 0.12446400 1.0
Se Se12 1 0.24290900 0.25166700 0.87553600 1.0
Se Se13 1 0.75709100 0.74833300 0.87553600 1.0
Se Se14 1 0.24833300 0.74290900 0.62446400 1.0
Se Se15 1 0.75166700 0.25709100 0.62446400 1.0
| [
[
3.599173650717745,
1.258687145044024,
1.1946253557581712
],
[
2.0640222313702994,
2.517374290088048,
-2.2730094041778806
],
[
0.528870812022854,
3.776061435132072,
1.194625355886068
],
[
0,
0,
0
],
[
0.016501270117568186,
3.1851178900310635,
... | [
[
5.134325070065191,
0,
-2.2730094043057774
],
[
-1.0062806073245916,
5.034748580176096,
-2.2730094040499838
],
[
0,
0,
6.93526952
]
] | [
25,
31,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.63505 | 0.0531 | 0 | 82 | 82 | [
"Cu",
"Ga",
"Mn",
"Se"
] |
mp-28358 | mp-28358 | NbAlCl8 | # generated using pymatgen
data_NbAlCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92948567
_cell_length_b 9.92948567
_cell_length_c 8.74168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.38548880
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlCl8
_chemical_formula_sum 'Nb2 Al2 Cl16'
_cell_volume 675.58848082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.88665900 0.11334100 0.25000000 1
Nb Nb1 1 0.11334100 0.88665900 0.75000000 1
Al Al2 1 0.31398700 0.68601300 0.75000000 1
Al Al3 1 0.68601300 0.31398700 0.25000000 1
Cl Cl4 1 0.37656300 0.62343700 0.54562000 1
Cl Cl5 1 0.62343700 0.37656300 0.45438000 1
Cl Cl6 1 0.42263800 0.96133700 0.75000000 1
Cl Cl7 1 0.96133700 0.42263800 0.25000000 1
Cl Cl8 1 0.57736200 0.03866300 0.25000000 1
Cl Cl9 1 0.03866300 0.57736200 0.75000000 1
Cl Cl10 1 0.23969200 0.17051700 0.75000000 1
Cl Cl11 1 0.17051700 0.23969200 0.25000000 1
Cl Cl12 1 0.76030800 0.82948300 0.25000000 1
Cl Cl13 1 0.82948300 0.76030800 0.75000000 1
Cl Cl14 1 0.13345400 0.86654600 0.48738300 1
Cl Cl15 1 0.86654600 0.13345400 0.51261700 1
Cl Cl16 1 0.86654600 0.13345400 0.98738300 1
Cl Cl17 1 0.13345400 0.86654600 0.01261700 1
Cl Cl18 1 0.37656300 0.62343700 0.95438000 1
Cl Cl19 1 0.62343700 0.37656300 0.04562000 1
| # generated using pymatgen
data_NbAlCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64550600
_cell_length_b 17.87831001
_cell_length_c 8.74168900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlCl8
_chemical_formula_sum 'Nb4 Al4 Cl32'
_cell_volume 1351.17696235
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.61334100 0.25000000 1.0
Nb Nb1 1 0.00000000 0.88665900 0.75000000 1.0
Nb Nb2 1 0.00000000 0.11334100 0.25000000 1.0
Nb Nb3 1 0.50000000 0.38665900 0.75000000 1.0
Al Al4 1 0.00000000 0.68601300 0.75000000 1.0
Al Al5 1 0.50000000 0.81398700 0.25000000 1.0
Al Al6 1 0.50000000 0.18601300 0.75000000 1.0
Al Al7 1 0.00000000 0.31398700 0.25000000 1.0
Cl Cl8 1 0.00000000 0.62343700 0.54562000 1.0
Cl Cl9 1 0.50000000 0.87656300 0.45438000 1.0
Cl Cl10 1 0.19198750 0.76934950 0.75000000 1.0
Cl Cl11 1 0.69198750 0.73065050 0.25000000 1.0
Cl Cl12 1 0.30801250 0.73065050 0.25000000 1.0
Cl Cl13 1 0.80801250 0.76934950 0.75000000 1.0
Cl Cl14 1 0.20510450 0.96541250 0.75000000 1.0
Cl Cl15 1 0.70510450 0.53458750 0.25000000 1.0
Cl Cl16 1 0.29489550 0.53458750 0.25000000 1.0
Cl Cl17 1 0.79489550 0.96541250 0.75000000 1.0
Cl Cl18 1 0.00000000 0.86654600 0.48738300 1.0
Cl Cl19 1 0.50000000 0.63345400 0.51261700 1.0
Cl Cl20 1 0.50000000 0.63345400 0.98738300 1.0
Cl Cl21 1 0.00000000 0.86654600 0.01261700 1.0
Cl Cl22 1 0.00000000 0.62343700 0.95438000 1.0
Cl Cl23 1 0.50000000 0.87656300 0.04562000 1.0
Cl Cl24 1 0.50000000 0.12343700 0.54562000 1.0
Cl Cl25 1 0.00000000 0.37656300 0.45438000 1.0
Cl Cl26 1 0.69198750 0.26934950 0.75000000 1.0
Cl Cl27 1 0.19198750 0.23065050 0.25000000 1.0
Cl Cl28 1 0.80801250 0.23065050 0.25000000 1.0
Cl Cl29 1 0.30801250 0.26934950 0.75000000 1.0
Cl Cl30 1 0.70510450 0.46541250 0.75000000 1.0
Cl Cl31 1 0.20510450 0.03458750 0.25000000 1.0
Cl Cl32 1 0.79489550 0.03458750 0.25000000 1.0
Cl Cl33 1 0.29489550 0.46541250 0.75000000 1.0
Cl Cl34 1 0.50000000 0.36654600 0.48738300 1.0
Cl Cl35 1 0.00000000 0.13345400 0.51261700 1.0
Cl Cl36 1 0.00000000 0.13345400 0.98738300 1.0
Cl Cl37 1 0.50000000 0.36654600 0.01261700 1.0
Cl Cl38 1 0.50000000 0.12343700 0.95438000 1.0
Cl Cl39 1 0.00000000 0.37656300 0.04562000 1.0
| [
[
6.9010751680508005,
2.1854222499999993,
4.341461709947163
],
[
0.8821596133598694,
6.556266749999999,
1.824245225042087
],
[
2.4438345393107936,
6.556266749999999,
5.05368124046276
],
[
5.3394002420998765,
2.1854222499999993,
1.1120256945264901
],
[
... | [
[
7.783234781410666,
0,
-3.7637787350107503
],
[
3.3468156881154024e-15,
8.741689,
5.352740726495813e-16
],
[
0,
0,
9.92948567
]
] | [
41,
41,
13,
13,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.837967 | 2.0189 | 0 | 63 | 63 | [
"Al",
"Cl",
"Nb"
] |
mp-1105240 | mp-1105240 | KNdMnWO6 | # generated using pymatgen
data_KNdMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66246328
_cell_length_b 5.75818100
_cell_length_c 8.27038383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53522937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNdMnWO6
_chemical_formula_sum 'K2 Nd2 Mn2 W2 O12'
_cell_volume 269.64813882
_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 0.24532500 0.75342000 0.00198900 1
K K1 1 0.75467500 0.25342000 0.99801100 1
Nd Nd2 1 0.25512900 0.82263300 0.50096500 1
Nd Nd3 1 0.74487100 0.32263300 0.49903500 1
Mn Mn4 1 0.74757200 0.77795200 0.24646900 1
Mn Mn5 1 0.25242800 0.27795200 0.75353100 1
W W6 1 0.76066100 0.76901800 0.74885100 1
W W7 1 0.23933900 0.26901800 0.25114900 1
O O8 1 0.55193000 0.03324300 0.68784900 1
O O9 1 0.44807000 0.53324300 0.31215100 1
O O10 1 0.51643300 0.06597700 0.31337400 1
O O11 1 0.48356700 0.56597700 0.68662600 1
O O12 1 0.96371700 0.45996400 0.24573900 1
O O13 1 0.03628300 0.95996400 0.75426100 1
O O14 1 0.94005400 0.48367500 0.75777000 1
O O15 1 0.05994600 0.98367500 0.24223000 1
O O16 1 0.83624300 0.74046500 0.50469000 1
O O17 1 0.16375700 0.24046500 0.49531000 1
O O18 1 0.70849600 0.77705300 0.97205600 1
O O19 1 0.29150400 0.27705300 0.02794400 1
| # generated using pymatgen
data_KNdMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66246328
_cell_length_b 5.75818100
_cell_length_c 8.27038383
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.53522937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNdMnWO6
_chemical_formula_sum 'K2 Nd2 Mn2 W2 O12'
_cell_volume 269.64813893
_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 0.75467500 0.24658000 0.99801100 1.0
K K1 1 0.24532500 0.74658000 0.00198900 1.0
Nd Nd2 1 0.74487100 0.17736700 0.49903500 1.0
Nd Nd3 1 0.25512900 0.67736700 0.50096500 1.0
Mn Mn4 1 0.25242800 0.22204800 0.75353100 1.0
Mn Mn5 1 0.74757200 0.72204800 0.24646900 1.0
W W6 1 0.23933900 0.23098200 0.25114900 1.0
W W7 1 0.76066100 0.73098200 0.74885100 1.0
O O8 1 0.44807000 0.96675700 0.31215100 1.0
O O9 1 0.55193000 0.46675700 0.68784900 1.0
O O10 1 0.48356700 0.93402300 0.68662600 1.0
O O11 1 0.51643300 0.43402300 0.31337400 1.0
O O12 1 0.03628300 0.54003600 0.75426100 1.0
O O13 1 0.96371700 0.04003600 0.24573900 1.0
O O14 1 0.05994600 0.51632500 0.24223000 1.0
O O15 1 0.94005400 0.01632500 0.75777000 1.0
O O16 1 0.16375700 0.25953500 0.49531000 1.0
O O17 1 0.83624300 0.75953500 0.50469000 1.0
O O18 1 0.29150400 0.22294700 0.02794400 1.0
O O19 1 0.70849600 0.72294700 0.97205600 1.0
| [
[
1.3890831935551378,
4.3383287290200006,
0.0034732748198524096
],
[
4.273133023932432,
1.4592382290199999,
8.214015340187718
],
[
1.4445955613513861,
4.736869710573,
4.129677732090147
],
[
4.217620656136184,
1.8577792105730002,
4.087810882917424
],
[
... | [
[
5.66221621748757,
0,
-0.05289521499242986
],
[
-3.525868965280553e-16,
5.758181,
3.525868965280553e-16
],
[
0,
0,
8.27038383
]
] | [
19,
19,
60,
60,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.653304 | 2.6477 | 0 | 4 | 4 | [
"K",
"Mn",
"Nd",
"O",
"W"
] |
mp-1038873 | mp-1038873 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13697831
_cell_length_b 3.13697831
_cell_length_c 18.06156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000659
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 153.92494734
_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 0.66666700 0.33333300 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.33373700 1
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1
Ce Ce3 1 0.00000000 0.00000000 0.66626300 1
Mg Mg4 1 0.66666700 0.33333300 0.16683300 1
Mg Mg5 1 0.66666700 0.33333300 0.83316700 1
| # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13697831
_cell_length_b 3.13697831
_cell_length_c 18.06156500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mg
_chemical_formula_sum 'Ce4 Mg2'
_cell_volume 153.92495731
_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 0.66666667 0.33333333 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.33373700 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.00000000 0.66626300 1.0
Mg Mg4 1 0.66666667 0.33333333 0.16683300 1.0
Mg Mg5 1 0.66666667 0.33333333 0.83316700 1.0
| [
[
8.243019598402856e-16,
1.8111353318549228,
9.0307825
],
[
0,
0,
12.033752481595002
],
[
0,
0,
0
],
[
0,
0,
6.027812518405
],
[
8.243019598402856e-16,
1.8111353318549228,
15.048299926355002
],
[
8.243019598402856e-16,
1.8111353... | [
[
3.1369779975324397,
0,
8.886335433042953e-16
],
[
-1.5684889987662196,
2.716702997782385,
1.9208452231680868e-16
],
[
0,
0,
18.061565
]
] | [
58,
58,
58,
58,
12,
12
] | [
1,
1,
1
] | 0.064942 | 0 | 0.077478 | 187 | 187 | [
"Ce",
"Mg"
] |
mp-558155 | mp-558155 | KFeF4 | # generated using pymatgen
data_KFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50333095
_cell_length_b 6.50333095
_cell_length_c 7.75559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.20525512
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeF4
_chemical_formula_sum 'K2 Fe2 F8'
_cell_volume 191.84747935
_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 0.27099300 0.72900700 0.75000000 1
K K1 1 0.72900700 0.27099300 0.25000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.84970700 0.15029300 0.55252000 1
F F5 1 0.15029300 0.84970700 0.44747900 1
F F6 1 0.15029300 0.84970700 0.05252000 1
F F7 1 0.84970700 0.15029300 0.94748000 1
F F8 1 0.50000000 0.50000000 0.00000000 1
F F9 1 0.50000000 0.50000000 0.50000000 1
F F10 1 0.04033600 0.95966400 0.75000000 1
F F11 1 0.95966400 0.04033600 0.25000000 1
| # generated using pymatgen
data_KFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99711600
_cell_length_b 12.37725000
_cell_length_c 7.75559600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KFeF4
_chemical_formula_sum 'K4 Fe4 F16'
_cell_volume 383.69495851
_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 0.50000000 0.22900700 0.25000000 1.0
K K1 1 0.00000000 0.27099300 0.75000000 1.0
K K2 1 0.00000000 0.72900700 0.25000000 1.0
K K3 1 0.50000000 0.77099300 0.75000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.15029300 0.44748000 1.0
F F9 1 0.50000000 0.34970700 0.55252000 1.0
F F10 1 0.50000000 0.34970700 0.94748000 1.0
F F11 1 0.00000000 0.15029300 0.05252000 1.0
F F12 1 0.50000000 0.00000000 0.00000000 1.0
F F13 1 0.50000000 0.00000000 0.50000000 1.0
F F14 1 0.50000000 0.45966400 0.25000000 1.0
F F15 1 0.00000000 0.04033600 0.75000000 1.0
F F16 1 0.50000000 0.65029300 0.44748000 1.0
F F17 1 0.00000000 0.84970700 0.55252000 1.0
F F18 1 0.00000000 0.84970700 0.94748000 1.0
F F19 1 0.50000000 0.65029300 0.05252000 1.0
F F20 1 0.00000000 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.50000000 0.50000000 1.0
F F22 1 0.00000000 0.95966400 0.25000000 1.0
F F23 1 0.50000000 0.54033600 0.75000000 1.0
| [
[
1.9985579996248004,
2.834476889889223,
1.938899000000001
],
[
-9.26201819821687e-16,
3.35414810823141,
5.8166970000000005
],
[
0,
0,
0
],
[
0,
0,
3.877798
],
[
-4.854570447256632e-16,
1.8602140336850894,
3.47047409808
],
[
1.99855... | [
[
3.9971159992496017,
0,
1.1322908086079845e-15
],
[
-1.9985579996248017,
6.188624998120633,
3.9821417158567077e-16
],
[
0,
0,
7.755596
]
] | [
19,
19,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.842356 | 2.2201 | 0.000384 | 63 | 63 | [
"F",
"Fe",
"K"
] |
mp-1187278 | mp-1187278 | Tb3Dy | # generated using pymatgen
data_Tb3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17279909
_cell_length_b 6.17279909
_cell_length_c 6.17279909
_cell_angle_alpha 131.80477687
_cell_angle_beta 131.80477687
_cell_angle_gamma 70.53753589
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Dy
_chemical_formula_sum 'Tb3 Dy1'
_cell_volume 128.05010128
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.25000000 0.50000000 1
Tb Tb1 1 0.25000000 0.75000000 0.50000000 1
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tb3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04061400
_cell_length_b 5.04061400
_cell_length_c 10.07959401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Dy
_chemical_formula_sum 'Tb6 Dy2'
_cell_volume 256.10020315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.00000000 0.75000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.75000000 1.0
Tb Tb2 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.25000000 1.0
Tb Tb4 1 0.50000000 0.00000000 0.25000000 1.0
Tb Tb5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.220871698334296,
1.1270790115993568,
1.028355118129873
],
[
0.4599540291923757,
3.3812370347980707,
1.0283551178727635
],
[
1.8404128637633361,
2.254158023198714,
-2.058044426998682
],
[
0,
0,
0
]
] | [
[
4.601330532905257,
0,
-2.0580444267415725
],
[
-0.9205048053785844,
4.508316046397428,
-2.0580444272557914
],
[
0,
0,
6.17279909
]
] | [
65,
65,
65,
66
] | [
1,
1,
1
] | 0.020506 | 0 | 0.020506 | 139 | 139 | [
"Dy",
"Tb"
] |
mp-7790 | mp-7790 | Ti2N | # generated using pymatgen
data_Ti2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32276250
_cell_length_b 5.32276250
_cell_length_c 5.32276250
_cell_angle_alpha 134.09418959
_cell_angle_beta 134.09418959
_cell_angle_gamma 66.94092970
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2N
_chemical_formula_sum 'Ti4 N2'
_cell_volume 76.52407555
_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 0.48123500 0.98123500 0.50000000 1
Ti Ti1 1 0.73123500 0.73123500 0.00000000 1
Ti Ti2 1 0.01876500 0.51876500 0.50000000 1
Ti Ti3 1 0.26876500 0.26876500 0.00000000 1
N N4 1 0.25000000 0.75000000 0.50000000 1
N N5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Ti2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15148200
_cell_length_b 4.15148200
_cell_length_c 8.88018000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2N
_chemical_formula_sum 'Ti8 N4'
_cell_volume 153.04815133
_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
Ti Ti0 1 0.00000000 0.50000000 0.51876500 1.0
Ti Ti1 1 0.50000000 0.50000000 0.76876500 1.0
Ti Ti2 1 0.00000000 0.50000000 0.98123500 1.0
Ti Ti3 1 0.00000000 0.00000000 0.73123500 1.0
Ti Ti4 1 0.50000000 0.00000000 0.01876500 1.0
Ti Ti5 1 0.00000000 0.00000000 0.26876500 1.0
Ti Ti6 1 0.50000000 0.00000000 0.48123500 1.0
Ti Ti7 1 0.50000000 0.50000000 0.23123500 1.0
N N8 1 0.00000000 0.50000000 0.75000000 1.0
N N9 1 0.50000000 0.50000000 0.00000000 1.0
N N10 1 0.50000000 0.00000000 0.25000000 1.0
N N11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.166884352708202,
3.6902300397487355,
2.7553018041566313
],
[
2.2939928731876327,
2.750029669870792,
0.09392055436824517
],
[
-0.28395277087461995,
1.9509721795189254,
-0.6704825362451291
],
[
0.8431557496048114,
1.010771809640982,
1.9908987139664827
... | [
[
3.8227913523550856,
0,
-1.6189716154094091
],
[
-0.6856427295626406,
3.7608014795117746,
-1.6189716162558616
],
[
0,
0,
5.322762499999999
]
] | [
22,
22,
22,
22,
7,
7
] | [
1,
1,
1
] | -1.423147 | 0 | 0.014623 | 141 | 141 | [
"Ti",
"N"
] |
mp-1183955 | mp-1183955 | CsHS | # generated using pymatgen
data_CsHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55254994
_cell_length_b 7.55254994
_cell_length_c 7.55254994
_cell_angle_alpha 112.15505813
_cell_angle_beta 112.15505813
_cell_angle_gamma 104.22740993
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHS
_chemical_formula_sum 'Cs4 H4 S4'
_cell_volume 329.57605958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.75000000 0.50000000 1
Cs Cs1 1 0.26461800 0.26461800 0.00000000 1
Cs Cs2 1 0.73538200 0.73538200 0.00000000 1
Cs Cs3 1 0.75000000 0.25000000 0.50000000 1
H H4 1 0.08848900 0.24626200 0.33475100 1
H H5 1 0.24626200 0.91151100 0.15777200 1
H H6 1 0.75373800 0.08848900 0.84222800 1
H H7 1 0.91151100 0.75373800 0.66524900 1
S S8 1 0.24433000 0.74961300 0.99394300 1
S S9 1 0.25038700 0.24433000 0.49471700 1
S S10 1 0.74961300 0.75567000 0.50528300 1
S S11 1 0.75567000 0.25038700 0.00605700 1
| # generated using pymatgen
data_CsHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42971200
_cell_length_b 8.42971200
_cell_length_c 9.27598800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHS
_chemical_formula_sum 'Cs8 H8 S8'
_cell_volume 659.15212000
_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
Cs Cs0 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.73538200 1.0
Cs Cs2 1 0.00000000 0.00000000 0.26461800 1.0
Cs Cs3 1 0.00000000 0.50000000 0.25000000 1.0
Cs Cs4 1 0.00000000 0.50000000 0.75000000 1.0
Cs Cs5 1 0.50000000 0.50000000 0.23538200 1.0
Cs Cs6 1 0.50000000 0.50000000 0.76461800 1.0
Cs Cs7 1 0.50000000 0.00000000 0.75000000 1.0
H H8 1 0.08848900 0.24626200 0.00000000 1.0
H H9 1 0.74626200 0.41151100 0.50000000 1.0
H H10 1 0.75373800 0.08848900 0.00000000 1.0
H H11 1 0.41151100 0.25373800 0.50000000 1.0
H H12 1 0.58848900 0.74626200 0.50000000 1.0
H H13 1 0.24626200 0.91151100 0.00000000 1.0
H H14 1 0.25373800 0.58848900 0.50000000 1.0
H H15 1 0.91151100 0.75373800 0.00000000 1.0
S S16 1 0.24433000 0.74961300 0.00000000 1.0
S S17 1 0.25038700 0.24433000 0.00000000 1.0
S S18 1 0.24961300 0.25567000 0.50000000 1.0
S S19 1 0.25567000 0.75038700 0.50000000 1.0
S S20 1 0.74433000 0.24961300 0.50000000 1.0
S S21 1 0.75038700 0.74433000 0.50000000 1.0
S S22 1 0.74961300 0.75567000 0.00000000 1.0
S S23 1 0.75567000 0.25038700 0.00000000 1.0
| [
[
2.539701812686531,
1.559621832254297,
3.7762749701417127
],
[
5.981159796301607,
1.65081604002987,
-1.3408185320777033
],
[
4.1776474544445215,
4.587671288987316,
1.3408185326445556
],
[
0.6241853948454422,
4.6788654967628895,
-0.9280993821728885
],
... | [
[
6.994920043214154,
0,
-2.848175587401973
],
[
-3.8310328356821794,
6.238487329017186,
-1.8561987646292013
],
[
0,
0,
7.55254994
]
] | [
55,
55,
55,
55,
1,
1,
1,
1,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.933979 | 3.6321 | 0 | 87 | 87 | [
"Cs",
"H",
"S"
] |
mp-1220046 | mp-1220046 | Ni11(GeSe2)2 | # generated using pymatgen
data_Ni11(GeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61776000
_cell_length_b 3.61776000
_cell_length_c 18.41398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni11(GeSe2)2
_chemical_formula_sum 'Ni11 Ge2 Se4'
_cell_volume 241.00567370
_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 0.00000000 0.50000000 0.40585300 1
Ni Ni1 1 0.50000000 0.00000000 0.90384900 1
Ni Ni2 1 0.50000000 0.00000000 0.40585300 1
Ni Ni3 1 0.00000000 0.50000000 0.90384900 1
Ni Ni4 1 0.50000000 0.00000000 0.09632100 1
Ni Ni5 1 0.00000000 0.50000000 0.59658100 1
Ni Ni6 1 0.00000000 0.50000000 0.09632100 1
Ni Ni7 1 0.50000000 0.00000000 0.59658100 1
Ni Ni8 1 0.00000000 0.00000000 0.50108600 1
Ni Ni9 1 0.50000000 0.50000000 0.99988800 1
Ni Ni10 1 0.50000000 0.50000000 0.30083600 1
Ge Ge11 1 0.00000000 0.00000000 0.99977300 1
Ge Ge12 1 0.50000000 0.50000000 0.50023600 1
Se Se13 1 0.00000000 0.00000000 0.31749700 1
Se Se14 1 0.50000000 0.50000000 0.82328100 1
Se Se15 1 0.50000000 0.50000000 0.17653600 1
Se Se16 1 0.00000000 0.00000000 0.67715800 1
| # generated using pymatgen
data_Ni11(GeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61776000
_cell_length_b 3.61776000
_cell_length_c 18.41398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni11(GeSe2)2
_chemical_formula_sum 'Ni11 Ge2 Se4'
_cell_volume 241.00567370
_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 0.00000000 0.50000000 0.40585300 1.0
Ni Ni1 1 0.50000000 0.00000000 0.90384900 1.0
Ni Ni2 1 0.50000000 0.00000000 0.40585300 1.0
Ni Ni3 1 0.00000000 0.50000000 0.90384900 1.0
Ni Ni4 1 0.50000000 0.00000000 0.09632100 1.0
Ni Ni5 1 0.00000000 0.50000000 0.59658100 1.0
Ni Ni6 1 0.00000000 0.50000000 0.09632100 1.0
Ni Ni7 1 0.50000000 0.00000000 0.59658100 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50108600 1.0
Ni Ni9 1 0.50000000 0.50000000 0.99988800 1.0
Ni Ni10 1 0.50000000 0.50000000 0.30083600 1.0
Ge Ge11 1 0.00000000 0.00000000 0.99977300 1.0
Ge Ge12 1 0.50000000 0.50000000 0.50023600 1.0
Se Se13 1 0.00000000 0.00000000 0.31749700 1.0
Se Se14 1 0.50000000 0.50000000 0.82328100 1.0
Se Se15 1 0.50000000 0.50000000 0.17653600 1.0
Se Se16 1 0.00000000 0.00000000 0.67715800 1.0
| [
[
-1.1076195510208322e-16,
1.80888,
7.473370648352001
],
[
1.80888,
0,
16.643461024416
],
[
1.80888,
0,
7.473370648352001
],
[
-1.1076195510208322e-16,
1.80888,
16.643461024416
],
[
1.80888,
0,
1.7736533528640002
],
[
-1.10761955102... | [
[
3.61776,
0,
2.2152391020416643e-16
],
[
-2.2152391020416643e-16,
3.61776,
2.2152391020416643e-16
],
[
0,
0,
18.413984
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.394623 | 0 | 0.001492 | 99 | 99 | [
"Ge",
"Ni",
"Se"
] |
mp-1206283 | mp-1206283 | Sr2CaOsO6 | # generated using pymatgen
data_Sr2CaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87909933
_cell_length_b 5.87909933
_cell_length_c 5.87909933
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaOsO6
_chemical_formula_sum 'Sr2 Ca1 Os1 O6'
_cell_volume 143.68697262
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76821100 0.23178900 0.23178900 1
O O5 1 0.23178900 0.76821100 0.76821100 1
O O6 1 0.23178900 0.76821100 0.23178900 1
O O7 1 0.76821100 0.23178900 0.76821100 1
O O8 1 0.23178900 0.23178900 0.76821100 1
O O9 1 0.76821100 0.76821100 0.23178900 1
| # generated using pymatgen
data_Sr2CaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31430201
_cell_length_b 8.31430201
_cell_length_c 8.31430201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaOsO6
_chemical_formula_sum 'Sr8 Ca4 Os4 O24'
_cell_volume 574.74789195
_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 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca8 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca9 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca10 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23178900 0.00000000 1.0
O O17 1 0.00000000 0.76821100 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73178900 1.0
O O19 1 0.00000000 0.50000000 0.26821100 1.0
O O20 1 0.73178900 0.50000000 0.00000000 1.0
O O21 1 0.76821100 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73178900 0.50000000 1.0
O O23 1 0.00000000 0.26821100 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23178900 1.0
O O25 1 0.00000000 0.00000000 0.76821100 1.0
O O26 1 0.73178900 0.00000000 0.50000000 1.0
O O27 1 0.76821100 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23178900 0.50000000 1.0
O O29 1 0.50000000 0.76821100 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23178900 1.0
O O31 1 0.50000000 0.50000000 0.76821100 1.0
O O32 1 0.23178900 0.50000000 0.50000000 1.0
O O33 1 0.26821100 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73178900 0.00000000 1.0
O O35 1 0.50000000 0.26821100 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73178900 1.0
O O37 1 0.50000000 0.00000000 0.26821100 1.0
O O38 1 0.23178900 0.00000000 0.00000000 1.0
O O39 1 0.26821100 0.50000000 0.00000000 1.0
| [
[
5.0914493711520725,
3.600198376409614,
8.818648995
],
[
1.697149790384024,
1.200066125469871,
2.9395496650000004
],
[
3.394299580768048,
2.400132250939742,
5.879099330000001
],
[
0,
0,
0
],
[
2.483911095910669,
3.687615993253341,
4.302260... | [
[
5.091449371152073,
0,
2.939549665000001
],
[
1.6971497903840236,
4.800264501879486,
2.939549665000001
],
[
0,
0,
5.87909933
]
] | [
38,
38,
20,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.635444 | 0 | 0.004777 | 225 | 225 | [
"Ca",
"O",
"Os",
"Sr"
] |
mp-35162 | mp-35162 | MnIn2O4 | # generated using pymatgen
data_MnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48924762
_cell_length_b 6.48924762
_cell_length_c 6.48924762
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnIn2O4
_chemical_formula_sum 'Mn2 In4 O8'
_cell_volume 193.22710295
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.62500000 0.12500000 0.62500000 1
In In3 1 0.62500000 0.62500000 0.12500000 1
In In4 1 0.12500000 0.62500000 0.62500000 1
In In5 1 0.62500000 0.62500000 0.62500000 1
O O6 1 0.38376300 0.84871200 0.38376300 1
O O7 1 0.86623700 0.86623700 0.86623700 1
O O8 1 0.84871200 0.38376300 0.38376300 1
O O9 1 0.38376300 0.38376300 0.84871200 1
O O10 1 0.86623700 0.86623700 0.40128800 1
O O11 1 0.40128800 0.86623700 0.86623700 1
O O12 1 0.38376300 0.38376300 0.38376300 1
O O13 1 0.86623700 0.40128800 0.86623700 1
| # generated using pymatgen
data_MnIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17718199
_cell_length_b 9.17718199
_cell_length_c 9.17718199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnIn2O4
_chemical_formula_sum 'Mn8 In16 O32'
_cell_volume 772.90841024
_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
Mn Mn0 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.75000000 0.75000000 0.75000000 1.0
In In8 1 0.37500000 0.37500000 0.12500000 1.0
In In9 1 0.12500000 0.87500000 0.87500000 1.0
In In10 1 0.37500000 0.62500000 0.87500000 1.0
In In11 1 0.12500000 0.12500000 0.12500000 1.0
In In12 1 0.37500000 0.87500000 0.62500000 1.0
In In13 1 0.12500000 0.37500000 0.37500000 1.0
In In14 1 0.37500000 0.12500000 0.37500000 1.0
In In15 1 0.12500000 0.62500000 0.62500000 1.0
In In16 1 0.87500000 0.37500000 0.62500000 1.0
In In17 1 0.62500000 0.87500000 0.37500000 1.0
In In18 1 0.87500000 0.62500000 0.37500000 1.0
In In19 1 0.62500000 0.12500000 0.62500000 1.0
In In20 1 0.87500000 0.87500000 0.12500000 1.0
In In21 1 0.62500000 0.37500000 0.87500000 1.0
In In22 1 0.87500000 0.12500000 0.87500000 1.0
In In23 1 0.62500000 0.62500000 0.12500000 1.0
O O24 1 0.11623733 0.11623733 0.88376267 1.0
O O25 1 0.36623733 0.36623733 0.36623733 1.0
O O26 1 0.11623733 0.88376267 0.11623733 1.0
O O27 1 0.38376267 0.61623733 0.11623733 1.0
O O28 1 0.36623733 0.13376267 0.13376267 1.0
O O29 1 0.13376267 0.36623733 0.13376267 1.0
O O30 1 0.38376267 0.38376267 0.88376267 1.0
O O31 1 0.13376267 0.13376267 0.36623733 1.0
O O32 1 0.11623733 0.61623733 0.38376267 1.0
O O33 1 0.36623733 0.86623733 0.86623733 1.0
O O34 1 0.11623733 0.38376267 0.61623733 1.0
O O35 1 0.38376267 0.11623733 0.61623733 1.0
O O36 1 0.36623733 0.63376267 0.63376267 1.0
O O37 1 0.13376267 0.86623733 0.63376267 1.0
O O38 1 0.38376267 0.88376267 0.38376267 1.0
O O39 1 0.13376267 0.63376267 0.86623733 1.0
O O40 1 0.61623733 0.11623733 0.38376267 1.0
O O41 1 0.86623733 0.36623733 0.86623733 1.0
O O42 1 0.61623733 0.88376267 0.61623733 1.0
O O43 1 0.88376267 0.61623733 0.61623733 1.0
O O44 1 0.86623733 0.13376267 0.63376267 1.0
O O45 1 0.63376267 0.36623733 0.63376267 1.0
O O46 1 0.88376267 0.38376267 0.38376267 1.0
O O47 1 0.63376267 0.13376267 0.86623733 1.0
O O48 1 0.61623733 0.61623733 0.88376267 1.0
O O49 1 0.86623733 0.86623733 0.36623733 1.0
O O50 1 0.61623733 0.38376267 0.11623733 1.0
O O51 1 0.88376267 0.11623733 0.11623733 1.0
O O52 1 0.86623733 0.63376267 0.13376267 1.0
O O53 1 0.63376267 0.86623733 0.13376267 1.0
O O54 1 0.88376267 0.88376267 0.88376267 1.0
O O55 1 0.63376267 0.63376267 0.36623733 1.0
| [
[
0,
0,
0
],
[
5.6198532903677085,
3.973836370892537,
9.73387143
],
[
2.8099266451838543,
1.9869181854462692,
4.866935714999999
],
[
3.7465688602451386,
4.63614243270796,
6.4892476199999996
],
[
2.809926645183855,
1.9869181854462679,
8.1115... | [
[
5.6198532903677085,
0,
3.2446238099999993
],
[
1.873284430122569,
5.298448494523383,
3.2446238100000007
],
[
0,
0,
6.48924762
]
] | [
25,
25,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.999021 | 0.8682 | 0 | 227 | 227 | [
"In",
"Mn",
"O"
] |
mp-1799 | mp-1799 | TaCo2 | # generated using pymatgen
data_TaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75840579
_cell_length_b 4.75840579
_cell_length_c 4.75840579
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo2
_chemical_formula_sum 'Ta2 Co4'
_cell_volume 76.18499219
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62500000 0.62500000 0.12500000 1
Co Co3 1 0.62500000 0.12500000 0.62500000 1
Co Co4 1 0.12500000 0.62500000 0.62500000 1
Co Co5 1 0.62500000 0.62500000 0.62500000 1
| # generated using pymatgen
data_TaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72940200
_cell_length_b 6.72940200
_cell_length_c 6.72940200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCo2
_chemical_formula_sum 'Ta8 Co16'
_cell_volume 304.73996923
_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
Ta Ta0 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta4 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.00000000 1.0
Co Co8 1 0.12500000 0.87500000 0.87500000 1.0
Co Co9 1 0.37500000 0.37500000 0.12500000 1.0
Co Co10 1 0.37500000 0.62500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.12500000 1.0
Co Co12 1 0.12500000 0.37500000 0.37500000 1.0
Co Co13 1 0.37500000 0.87500000 0.62500000 1.0
Co Co14 1 0.37500000 0.12500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.62500000 1.0
Co Co16 1 0.62500000 0.87500000 0.37500000 1.0
Co Co17 1 0.87500000 0.37500000 0.62500000 1.0
Co Co18 1 0.87500000 0.62500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.62500000 1.0
Co Co20 1 0.62500000 0.37500000 0.87500000 1.0
Co Co21 1 0.87500000 0.87500000 0.12500000 1.0
Co Co22 1 0.87500000 0.12500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.12500000 1.0
| [
[
4.120900295654962,
2.9139165436512715,
7.137608685000001
],
[
0,
0,
0
],
[
2.747266863769975,
3.399569300926484,
4.758405790000001
],
[
2.0604501478274804,
1.4569582718256362,
3.5688043425000004
],
[
2.0604501478274804,
1.4569582718256362,
... | [
[
4.120900295654961,
0,
2.3792028950000006
],
[
1.373633431884987,
3.885222058201695,
2.3792028950000006
],
[
0,
0,
4.75840579
]
] | [
73,
73,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.217151 | 0 | 0.025251 | 227 | 227 | [
"Ta",
"Co"
] |
mp-1184109 | mp-1184109 | DyTmCu2 | # generated using pymatgen
data_DyTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87210290
_cell_length_b 4.87210290
_cell_length_c 4.87210290
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTmCu2
_chemical_formula_sum 'Dy1 Tm1 Cu2'
_cell_volume 81.77759964
_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 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_DyTmCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89019400
_cell_length_b 6.89019400
_cell_length_c 6.89019400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyTmCu2
_chemical_formula_sum 'Dy4 Tm4 Cu8'
_cell_volume 327.11039832
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.812909920834556,
1.9890276798890292,
4.8721029
],
[
0,
0,
0
],
[
1.406454960417278,
0.9945138399445148,
2.4360514500000003
],
[
4.219364881251834,
2.983541519833543,
7.308154349999999
]
] | [
[
4.219364881251835,
0,
2.4360514499999995
],
[
1.406454960417277,
3.9780553597780575,
2.43605145
],
[
0,
0,
4.872102899999999
]
] | [
66,
69,
29,
29
] | [
1,
1,
1
] | -0.267973 | 0 | 0.002892 | 225 | 225 | [
"Cu",
"Dy",
"Tm"
] |
mp-505363 | mp-505363 | P3Pd7 | # generated using pymatgen
data_P3Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38341487
_cell_length_b 7.38341487
_cell_length_c 7.38341502
_cell_angle_alpha 110.05484586
_cell_angle_beta 110.05484586
_cell_angle_gamma 110.05485606
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Pd7
_chemical_formula_sum 'P6 Pd14'
_cell_volume 302.96878235
_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
P P0 1 0.49991500 0.87664000 0.69982600 1
P P1 1 0.69982600 0.49991500 0.87664000 1
P P2 1 0.87664000 0.69982600 0.49991500 1
P P3 1 0.07720100 0.24755400 0.45351100 1
P P4 1 0.45351100 0.07720100 0.24755400 1
P P5 1 0.24755400 0.45351100 0.07720100 1
Pd Pd6 1 0.89194200 0.81872200 0.25115400 1
Pd Pd7 1 0.25115400 0.89194200 0.81872200 1
Pd Pd8 1 0.81872200 0.25115400 0.89194200 1
Pd Pd9 1 0.70221700 0.05479500 0.12683200 1
Pd Pd10 1 0.12683200 0.70221700 0.05479500 1
Pd Pd11 1 0.05479500 0.12683200 0.70221700 1
Pd Pd12 1 0.38878800 0.56240900 0.83480900 1
Pd Pd13 1 0.83480900 0.38878800 0.56240900 1
Pd Pd14 1 0.56240900 0.83480900 0.38878800 1
Pd Pd15 1 0.12467300 0.55892200 0.38379800 1
Pd Pd16 1 0.38379800 0.12467300 0.55892200 1
Pd Pd17 1 0.55892200 0.38379800 0.12467300 1
Pd Pd18 1 0.77537400 0.77537400 0.77537400 1
Pd Pd19 1 0.17191900 0.17191900 0.17191900 1
| # generated using pymatgen
data_P3Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.10033169
_cell_length_b 12.10033169
_cell_length_c 7.16793341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Pd7
_chemical_formula_sum 'P18 Pd42'
_cell_volume 908.90636452
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.14112133 0.65896767 0.35879367 1.0
P P1 1 0.00769900 0.81548700 0.69212700 1.0
P P2 1 0.85117967 0.52554533 0.02546033 1.0
P P3 1 0.81777900 0.80591100 0.25942200 1.0
P P4 1 0.52742233 0.67853467 0.92608867 1.0
P P5 1 0.65479867 0.51555433 0.59275533 1.0
P P6 1 0.80778800 0.99230100 0.69212700 1.0
P P7 1 0.67436567 0.14882033 0.02546033 1.0
P P8 1 0.51784633 0.85887867 0.35879367 1.0
P P9 1 0.48444567 0.13924433 0.59275533 1.0
P P10 1 0.19408900 0.01186800 0.25942200 1.0
P P11 1 0.32146533 0.84888767 0.92608867 1.0
P P12 1 0.47445467 0.32563433 0.02546033 1.0
P P13 1 0.34103233 0.48215367 0.35879367 1.0
P P14 1 0.18451300 0.19221200 0.69212700 1.0
P P15 1 0.15111233 0.47257767 0.92608867 1.0
P P16 1 0.86075567 0.34520133 0.59275533 1.0
P P17 1 0.98813200 0.18222100 0.25942200 1.0
Pd Pd18 1 0.90466933 0.73611867 0.98727267 1.0
Pd Pd19 1 0.93054800 0.50188400 0.32060600 1.0
Pd Pd20 1 0.16478267 0.76199733 0.65393933 1.0
Pd Pd21 1 0.74093567 0.83444933 0.96128133 1.0
Pd Pd22 1 0.49888400 0.57315300 0.62794800 1.0
Pd Pd23 1 0.76018033 0.59239767 0.29461467 1.0
Pd Pd24 1 0.79345267 0.76052633 0.59533533 1.0
Pd Pd25 1 0.57280700 0.69959300 0.26200200 1.0
Pd Pd26 1 0.63374033 0.53988067 0.92866867 1.0
Pd Pd27 1 0.10220867 0.63866633 0.02246433 1.0
Pd Pd28 1 0.02800033 0.79687567 0.35579767 1.0
Pd Pd29 1 0.86979100 0.56445800 0.68913100 1.0
Pd Pd30 1 0.00000000 0.00000000 0.77537400 1.0
Pd Pd31 1 0.00000000 0.00000000 0.17191900 1.0
Pd Pd32 1 0.57133600 0.06945200 0.32060600 1.0
Pd Pd33 1 0.59721467 0.83521733 0.65393933 1.0
Pd Pd34 1 0.83144933 0.09533067 0.98727267 1.0
Pd Pd35 1 0.40760233 0.16778267 0.29461467 1.0
Pd Pd36 1 0.16555067 0.90648633 0.96128133 1.0
Pd Pd37 1 0.42684700 0.92573100 0.62794800 1.0
Pd Pd38 1 0.46011933 0.09385967 0.92866867 1.0
Pd Pd39 1 0.23947367 0.03292633 0.59533533 1.0
Pd Pd40 1 0.30040700 0.87321400 0.26200200 1.0
Pd Pd41 1 0.76887533 0.97199967 0.35579767 1.0
Pd Pd42 1 0.69466700 0.13020900 0.68913100 1.0
Pd Pd43 1 0.53645767 0.89779133 0.02246433 1.0
Pd Pd44 1 0.66666667 0.33333333 0.10870733 1.0
Pd Pd45 1 0.66666667 0.33333333 0.50525233 1.0
Pd Pd46 1 0.23800267 0.40278533 0.65393933 1.0
Pd Pd47 1 0.26388133 0.16855067 0.98727267 1.0
Pd Pd48 1 0.49811600 0.42866400 0.32060600 1.0
Pd Pd49 1 0.07426900 0.50111600 0.62794800 1.0
Pd Pd50 1 0.83221733 0.23981967 0.29461467 1.0
Pd Pd51 1 0.09351367 0.25906433 0.96128133 1.0
Pd Pd52 1 0.12678600 0.42719300 0.26200200 1.0
Pd Pd53 1 0.90614033 0.36625967 0.92866867 1.0
Pd Pd54 1 0.96707367 0.20654733 0.59533533 1.0
Pd Pd55 1 0.43554200 0.30533300 0.68913100 1.0
Pd Pd56 1 0.36133367 0.46354233 0.02246433 1.0
Pd Pd57 1 0.20312433 0.23112467 0.35579767 1.0
Pd Pd58 1 0.33333333 0.66666667 0.44204067 1.0
Pd Pd59 1 0.33333333 0.66666667 0.83858567 1.0
| [
[
1.4362553475415125,
1.069753995976786,
4.763432915610344
],
[
-1.2769433679335633,
3.770917019254309,
4.213699106025808
],
[
2.7137755972021225,
1.2094946728749716,
1.1153716448638153
],
[
1.013725376978609,
4.804091713480806,
1.3268853199489314
],
[... | [
[
6.782242939471153,
0,
-2.319579732868809
],
[
-3.3911208647013353,
6.050165688106067,
-2.5319181602074776
],
[
0,
0,
7.38341487
]
] | [
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.473607 | 0 | 0 | 146 | 146 | [
"P",
"Pd"
] |
mp-1188870 | mp-1188870 | PrZn3 | # generated using pymatgen
data_PrZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58470600
_cell_length_b 6.73724800
_cell_length_c 10.46567300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZn3
_chemical_formula_sum 'Pr4 Zn12'
_cell_volume 323.26686124
_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 0.25000000 0.27608200 0.65867900 1
Pr Pr1 1 0.25000000 0.77608200 0.84132100 1
Pr Pr2 1 0.75000000 0.72391800 0.34132100 1
Pr Pr3 1 0.75000000 0.22391800 0.15867900 1
Zn Zn4 1 0.25000000 0.53492100 0.10567400 1
Zn Zn5 1 0.25000000 0.03492100 0.39432600 1
Zn Zn6 1 0.75000000 0.46507900 0.89432600 1
Zn Zn7 1 0.75000000 0.96507900 0.60567400 1
Zn Zn8 1 0.25000000 0.91480100 0.14705500 1
Zn Zn9 1 0.25000000 0.41480100 0.35294500 1
Zn Zn10 1 0.75000000 0.08519900 0.85294500 1
Zn Zn11 1 0.75000000 0.58519900 0.64705500 1
Zn Zn12 1 0.25000000 0.21706300 0.95647800 1
Zn Zn13 1 0.25000000 0.71706300 0.54352200 1
Zn Zn14 1 0.75000000 0.78293700 0.04352200 1
Zn Zn15 1 0.75000000 0.28293700 0.45647800 1
| # generated using pymatgen
data_PrZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58470600
_cell_length_b 6.73724800
_cell_length_c 10.46567300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZn3
_chemical_formula_sum 'Pr4 Zn12'
_cell_volume 323.26686124
_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 0.25000000 0.77608200 0.15867900 1.0
Pr Pr1 1 0.25000000 0.27608200 0.34132100 1.0
Pr Pr2 1 0.75000000 0.22391800 0.84132100 1.0
Pr Pr3 1 0.75000000 0.72391800 0.65867900 1.0
Zn Zn4 1 0.25000000 0.03492100 0.60567400 1.0
Zn Zn5 1 0.25000000 0.53492100 0.89432600 1.0
Zn Zn6 1 0.75000000 0.96507900 0.39432600 1.0
Zn Zn7 1 0.75000000 0.46507900 0.10567400 1.0
Zn Zn8 1 0.25000000 0.41480100 0.64705500 1.0
Zn Zn9 1 0.25000000 0.91480100 0.85294500 1.0
Zn Zn10 1 0.75000000 0.58519900 0.35294500 1.0
Zn Zn11 1 0.75000000 0.08519900 0.14705500 1.0
Zn Zn12 1 0.25000000 0.71706300 0.45647800 1.0
Zn Zn13 1 0.25000000 0.21706300 0.04352200 1.0
Zn Zn14 1 0.75000000 0.28293700 0.54352200 1.0
Zn Zn15 1 0.75000000 0.78293700 0.95647800 1.0
| [
[
1.1461764999999997,
1.860032902336,
6.8935190259670005
],
[
1.1461764999999997,
5.228656902336001,
8.804990474033001
],
[
3.438529499999999,
4.877215097664,
3.5721539740330006
],
[
3.4385294999999996,
1.508591097664,
1.6606825259670002
],
[
1.146... | [
[
4.584706,
0,
2.8073227639658324e-16
],
[
-4.1253745991309534e-16,
6.737248,
4.1253745991309534e-16
],
[
0,
0,
10.465673
]
] | [
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.337512 | 0 | 0.001524 | 62 | 62 | [
"Pr",
"Zn"
] |
mp-36600 | mp-36600 | Ag3SBr | # generated using pymatgen
data_Ag3SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97888937
_cell_length_b 6.90592324
_cell_length_c 6.86416067
_cell_angle_alpha 60.90296584
_cell_angle_beta 59.84408842
_cell_angle_gamma 59.25294575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3SBr
_chemical_formula_sum 'Ag6 S2 Br2'
_cell_volume 233.82701371
_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 0.43585300 0.43585300 0.06414700 1
Ag Ag1 1 0.56387200 0.93933000 0.06067000 1
Ag Ag2 1 0.93585300 0.93585300 0.56414700 1
Ag Ag3 1 0.93933000 0.56387200 0.43612800 1
Ag Ag4 1 0.44533000 0.44533000 0.55467000 1
Ag Ag5 1 0.06379100 0.06379100 0.93620900 1
S S6 1 0.25448100 0.75415400 0.24584600 1
S S7 1 0.75415400 0.25448100 0.74551900 1
Br Br8 1 0.99618900 0.49614900 0.00381100 1
Br Br9 1 0.49614900 0.99618900 0.50385100 1
| # generated using pymatgen
data_Ag3SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60245600
_cell_length_b 9.81120000
_cell_length_c 9.92773600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3SBr
_chemical_formula_sum 'Ag24 S8 Br8'
_cell_volume 935.30805452
_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
Ag Ag0 1 0.25000000 0.75000000 0.56414700 1.0
Ag Ag1 1 0.50000000 0.81227100 0.74839900 1.0
Ag Ag2 1 0.25000000 0.25000000 0.56414700 1.0
Ag Ag3 1 0.50000000 0.18772900 0.74839900 1.0
Ag Ag4 1 0.00000000 0.00000000 0.55467000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.93620900 1.0
Ag Ag6 1 0.25000000 0.25000000 0.06414700 1.0
Ag Ag7 1 0.50000000 0.31227100 0.24839900 1.0
Ag Ag8 1 0.25000000 0.75000000 0.06414700 1.0
Ag Ag9 1 0.50000000 0.68772900 0.24839900 1.0
Ag Ag10 1 0.00000000 0.50000000 0.05467000 1.0
Ag Ag11 1 0.00000000 0.50000000 0.43620900 1.0
Ag Ag12 1 0.75000000 0.75000000 0.06414700 1.0
Ag Ag13 1 0.00000000 0.81227100 0.24839900 1.0
Ag Ag14 1 0.75000000 0.25000000 0.06414700 1.0
Ag Ag15 1 0.00000000 0.18772900 0.24839900 1.0
Ag Ag16 1 0.50000000 0.00000000 0.05467000 1.0
Ag Ag17 1 0.50000000 0.00000000 0.43620900 1.0
Ag Ag18 1 0.75000000 0.25000000 0.56414700 1.0
Ag Ag19 1 0.00000000 0.31227100 0.74839900 1.0
Ag Ag20 1 0.75000000 0.75000000 0.56414700 1.0
Ag Ag21 1 0.00000000 0.68772900 0.74839900 1.0
Ag Ag22 1 0.50000000 0.50000000 0.55467000 1.0
Ag Ag23 1 0.50000000 0.50000000 0.93620900 1.0
S S24 1 0.50000000 0.75016350 0.99568250 1.0
S S25 1 0.50000000 0.24983650 0.99568250 1.0
S S26 1 0.50000000 0.25016350 0.49568250 1.0
S S27 1 0.50000000 0.74983650 0.49568250 1.0
S S28 1 0.00000000 0.75016350 0.49568250 1.0
S S29 1 0.00000000 0.24983650 0.49568250 1.0
S S30 1 0.00000000 0.25016350 0.99568250 1.0
S S31 1 0.00000000 0.74983650 0.99568250 1.0
Br Br32 1 0.75002000 0.00000000 0.75383100 1.0
Br Br33 1 0.24998000 0.00000000 0.75383100 1.0
Br Br34 1 0.75002000 0.50000000 0.25383100 1.0
Br Br35 1 0.24998000 0.50000000 0.25383100 1.0
Br Br36 1 0.25002000 0.00000000 0.25383100 1.0
Br Br37 1 0.74998000 0.00000000 0.25383100 1.0
Br Br38 1 0.25002000 0.50000000 0.75383100 1.0
Br Br39 1 0.74998000 0.50000000 0.75383100 1.0
| [
[
0.7176163867170227,
5.283021603062842,
1.4412161412191515
],
[
1.4784133028890087,
5.302649756323931,
-1.5425743888902437
],
[
4.729848777011487,
2.4604513900791574,
1.441216141811791
],
[
4.491262800479365,
3.1831366222710744,
-1.5425743884452219
],
... | [
[
5.997885716782978,
0,
-3.337973721423573
],
[
-2.0265790638059484,
5.645140425967371,
-3.337973722608851
],
[
0,
0,
6.90592324
]
] | [
47,
47,
47,
47,
47,
47,
16,
16,
35,
35
] | [
1,
1,
1
] | -0.342153 | 0.5085 | 0.04518 | 42 | 42 | [
"Ag",
"Br",
"S"
] |
mp-1177755 | mp-1177755 | Li3Co2SnO6 | # generated using pymatgen
data_Li3Co2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70706081
_cell_length_b 6.70706081
_cell_length_c 6.06149198
_cell_angle_alpha 76.63562206
_cell_angle_beta 76.63562206
_cell_angle_gamma 26.42840944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2SnO6
_chemical_formula_sum 'Li3 Co2 Sn1 O6'
_cell_volume 117.89125421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.67438300 0.67438300 0.66880800 1
Li Li2 1 0.32561700 0.32561700 0.33119200 1
Co Co3 1 0.67535800 0.67535800 0.15084100 1
Co Co4 1 0.32464200 0.32464200 0.84915900 1
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.16235200 0.16235200 0.40028400 1
O O7 1 0.83077000 0.83077000 0.07700400 1
O O8 1 0.83764800 0.83764800 0.59971600 1
O O9 1 0.49760700 0.49760700 0.74135900 1
O O10 1 0.50239300 0.50239300 0.25864100 1
O O11 1 0.16923000 0.16923000 0.92299600 1
| # generated using pymatgen
data_Li3Co2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.05894600
_cell_length_b 3.06636400
_cell_length_c 6.06149198
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.73488650
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2SnO6
_chemical_formula_sum 'Li6 Co4 Sn2 O12'
_cell_volume 235.78250838
_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 0.00000000 1.0
Li Li1 1 0.82561700 0.50000000 0.66880800 1.0
Li Li2 1 0.67438300 0.00000000 0.33119200 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Li Li4 1 0.32561700 0.00000000 0.66880800 1.0
Li Li5 1 0.17438300 0.50000000 0.33119200 1.0
Co Co6 1 0.82464200 0.50000000 0.15084100 1.0
Co Co7 1 0.67535800 0.00000000 0.84915900 1.0
Co Co8 1 0.32464200 0.00000000 0.15084100 1.0
Co Co9 1 0.17535800 0.50000000 0.84915900 1.0
Sn Sn10 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.50000000 1.0
O O12 1 0.83764800 0.00000000 0.40028400 1.0
O O13 1 0.66923000 0.50000000 0.07700400 1.0
O O14 1 0.66235200 0.50000000 0.59971600 1.0
O O15 1 0.50239300 0.00000000 0.74135900 1.0
O O16 1 0.99760700 0.50000000 0.25864100 1.0
O O17 1 0.83077000 0.00000000 0.92299600 1.0
O O18 1 0.33764800 0.50000000 0.40028400 1.0
O O19 1 0.16923000 0.00000000 0.07700400 1.0
O O20 1 0.16235200 0.00000000 0.59971600 1.0
O O21 1 0.00239300 0.50000000 0.74135900 1.0
O O22 1 0.49760700 0.00000000 0.25864100 1.0
O O23 1 0.33077000 0.50000000 0.92299600 1.0
| [
[
0,
0,
0
],
[
0.7519955360254298,
3.938049849342656,
3.202577742338415
],
[
1.9041931660112146,
1.9501121483347883,
1.402464258210261
],
[
0.9194883191104457,
0.8881762438916639,
3.915891363780244
],
[
1.736700382926198,
4.999985753785782,
... | [
[
2.9851736129627358,
0,
-0.7009469907730561
],
[
-0.3289849109260917,
5.888161997677445,
-1.4010718186782674
],
[
0,
0,
6.707060809999999
]
] | [
3,
3,
3,
27,
27,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.833821 | 0.0324 | 0.076561 | 12 | 12 | [
"Co",
"Li",
"O",
"Sn"
] |
mp-1227279 | mp-1227279 | Be4AlNi | # generated using pymatgen
data_Be4AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25335477
_cell_length_b 4.25335477
_cell_length_c 4.25335477
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlNi
_chemical_formula_sum 'Be4 Al1 Ni1'
_cell_volume 54.41013799
_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 0.62602100 0.62602100 0.12193700 1
Be Be1 1 0.62602100 0.12193700 0.62602100 1
Be Be2 1 0.12193700 0.62602100 0.62602100 1
Be Be3 1 0.62602100 0.62602100 0.62602100 1
Al Al4 1 0.25000000 0.25000000 0.25000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Be4AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01515200
_cell_length_b 6.01515200
_cell_length_c 6.01515200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4AlNi
_chemical_formula_sum 'Be16 Al4 Ni4'
_cell_volume 217.64055212
_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
Be Be0 1 0.62602100 0.12602100 0.87397900 1.0
Be Be1 1 0.87397900 0.87397900 0.37397900 1.0
Be Be2 1 0.87397900 0.12602100 0.62602100 1.0
Be Be3 1 0.62602100 0.87397900 0.12602100 1.0
Be Be4 1 0.62602100 0.62602100 0.37397900 1.0
Be Be5 1 0.87397900 0.37397900 0.87397900 1.0
Be Be6 1 0.87397900 0.62602100 0.12602100 1.0
Be Be7 1 0.62602100 0.37397900 0.62602100 1.0
Be Be8 1 0.12602100 0.12602100 0.37397900 1.0
Be Be9 1 0.37397900 0.87397900 0.87397900 1.0
Be Be10 1 0.37397900 0.12602100 0.12602100 1.0
Be Be11 1 0.12602100 0.87397900 0.62602100 1.0
Be Be12 1 0.12602100 0.62602100 0.87397900 1.0
Be Be13 1 0.37397900 0.37397900 0.37397900 1.0
Be Be14 1 0.37397900 0.62602100 0.62602100 1.0
Be Be15 1 0.12602100 0.37397900 0.12602100 1.0
Al Al16 1 0.75000000 0.25000000 0.25000000 1.0
Al Al17 1 0.75000000 0.75000000 0.75000000 1.0
Al Al18 1 0.25000000 0.25000000 0.75000000 1.0
Al Al19 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni20 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni21 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni22 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni23 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.455675521418478,
3.049380762188476,
4.25335477
],
[
1.8367421516491225,
1.2987728307222648,
3.181330727059661
],
[
1.8367421516491225,
1.2987728307222648,
5.32537881294034
],
[
3.6935422609571913,
1.2987728307222652,
4.2533547700000005
],
[
3.6... | [
[
3.683513282127718,
0,
2.1266773849999994
],
[
1.2278377607092388,
3.472849627177635,
2.1266773849999994
],
[
0,
0,
4.25335477
]
] | [
4,
4,
4,
4,
13,
28
] | [
1,
1,
1
] | -0.29124 | 0 | 0 | 216 | 216 | [
"Al",
"Be",
"Ni"
] |
mp-13986 | mp-13986 | Li2PtF6 | # generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73547600
_cell_length_b 4.73547600
_cell_length_c 9.32613100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.13599710
_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 0.33645700 1
Li Li1 1 0.50000000 0.50000000 0.83645700 1
Li Li2 1 0.00000000 0.00000000 0.66354300 1
Li Li3 1 0.50000000 0.50000000 0.16354300 1
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.30770500 0.69229500 0.66084500 1
F F7 1 0.19229500 0.19229500 0.83915500 1
F F8 1 0.70489000 0.29511000 0.00000000 1
F F9 1 0.79511000 0.79511000 0.50000000 1
F F10 1 0.29511000 0.70489000 0.00000000 1
F F11 1 0.20489000 0.20489000 0.50000000 1
F F12 1 0.19229500 0.19229500 0.16084500 1
F F13 1 0.30770500 0.69229500 0.33915500 1
F F14 1 0.80770500 0.80770500 0.83915500 1
F F15 1 0.69229500 0.30770500 0.66084500 1
F F16 1 0.80770500 0.80770500 0.16084500 1
F F17 1 0.69229500 0.30770500 0.33915500 1
| # generated using pymatgen
data_Li2PtF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73547600
_cell_length_b 4.73547600
_cell_length_c 9.32613100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PtF6
_chemical_formula_sum 'Li4 Pt2 F12'
_cell_volume 209.13599710
_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 0.33645700 1.0
Li Li1 1 0.50000000 0.50000000 0.83645700 1.0
Li Li2 1 0.00000000 0.00000000 0.66354300 1.0
Li Li3 1 0.50000000 0.50000000 0.16354300 1.0
Pt Pt4 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.00000000 0.00000000 1.0
F F6 1 0.30770500 0.69229500 0.66084500 1.0
F F7 1 0.19229500 0.19229500 0.83915500 1.0
F F8 1 0.70489000 0.29511000 0.00000000 1.0
F F9 1 0.79511000 0.79511000 0.50000000 1.0
F F10 1 0.29511000 0.70489000 0.00000000 1.0
F F11 1 0.20489000 0.20489000 0.50000000 1.0
F F12 1 0.19229500 0.19229500 0.16084500 1.0
F F13 1 0.30770500 0.69229500 0.33915500 1.0
F F14 1 0.80770500 0.80770500 0.83915500 1.0
F F15 1 0.69229500 0.30770500 0.66084500 1.0
F F16 1 0.80770500 0.80770500 0.16084500 1.0
F F17 1 0.69229500 0.30770500 0.33915500 1.0
| [
[
0,
0,
3.137842057867
],
[
2.367738,
2.367738,
7.800907557867
],
[
0,
0,
6.188288942133
],
[
2.367738,
2.367738,
1.5252234421330002
],
[
2.367738,
2.367738,
4.6630655
],
[
0,
0,
0
],
[
1.4571296425799998,
3.2783... | [
[
4.735476,
0,
2.899642762919556e-16
],
[
-2.899642762919556e-16,
4.735476,
2.899642762919556e-16
],
[
0,
0,
9.326131
]
] | [
3,
3,
3,
3,
78,
78,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.419355 | 2.5092 | 0 | 136 | 136 | [
"F",
"Li",
"Pt"
] |
mp-505820 | mp-505820 | NiPS | # generated using pymatgen
data_NiPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53621900
_cell_length_b 5.53621900
_cell_length_c 5.53621900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPS
_chemical_formula_sum 'Ni4 P4 S4'
_cell_volume 169.68356673
_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
Ni Ni0 1 0.00529500 0.00529500 0.00529500 1
Ni Ni1 1 0.49470500 0.99470500 0.50529500 1
Ni Ni2 1 0.50529500 0.49470500 0.99470500 1
Ni Ni3 1 0.99470500 0.50529500 0.49470500 1
P P4 1 0.61269500 0.61269500 0.61269500 1
P P5 1 0.88730500 0.38730500 0.11269500 1
P P6 1 0.11269500 0.88730500 0.38730500 1
P P7 1 0.38730500 0.11269500 0.88730500 1
S S8 1 0.38796500 0.38796500 0.38796500 1
S S9 1 0.11203500 0.61203500 0.88796500 1
S S10 1 0.88796500 0.11203500 0.61203500 1
S S11 1 0.61203500 0.88796500 0.11203500 1
| # generated using pymatgen
data_NiPS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53621900
_cell_length_b 5.53621900
_cell_length_c 5.53621900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPS
_chemical_formula_sum 'Ni4 P4 S4'
_cell_volume 169.68356673
_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
Ni Ni0 1 0.00529500 0.00529500 0.00529500 1.0
Ni Ni1 1 0.49470500 0.99470500 0.50529500 1.0
Ni Ni2 1 0.50529500 0.49470500 0.99470500 1.0
Ni Ni3 1 0.99470500 0.50529500 0.49470500 1.0
P P4 1 0.61269500 0.61269500 0.61269500 1.0
P P5 1 0.88730500 0.38730500 0.11269500 1.0
P P6 1 0.11269500 0.88730500 0.38730500 1.0
P P7 1 0.38730500 0.11269500 0.88730500 1.0
S S8 1 0.38796500 0.38796500 0.38796500 1.0
S S9 1 0.11203500 0.61203500 0.88796500 1.0
S S10 1 0.88796500 0.11203500 0.61203500 1.0
S S11 1 0.61203500 0.88796500 0.11203500 1.0
| [
[
0.029314279604999997,
0.029314279605,
0.029314279605000004
],
[
2.7387952203949997,
5.506904720395,
2.7974237796050008
],
[
2.7974237796050003,
2.738795220395,
5.506904720395
],
[
5.506904720395,
2.7974237796050003,
2.7387952203950006
],
[
3.3920... | [
[
5.536219,
0,
3.38995643886438e-16
],
[
-3.38995643886438e-16,
5.536219,
3.38995643886438e-16
],
[
0,
0,
5.536219
]
] | [
28,
28,
28,
28,
15,
15,
15,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.520935 | 0 | 0 | 198 | 198 | [
"Ni",
"P",
"S"
] |
mp-1186480 | mp-1186480 | Pm2CdPb | # generated using pymatgen
data_Pm2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47644303
_cell_length_b 5.47644303
_cell_length_c 5.47644303
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdPb
_chemical_formula_sum 'Pm2 Cd1 Pb1'
_cell_volume 116.13970634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.75000000 0.75000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Pm2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74486001
_cell_length_b 7.74486001
_cell_length_c 7.74486001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2CdPb
_chemical_formula_sum 'Pm8 Cd4 Pb4'
_cell_volume 464.55882656
_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
Pm Pm0 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
1.580912928786075,
1.1178742524101195,
2.738221515
],
[
4.742738786358225,
3.3536227572303585,
8.214664545
],
[
3.16182585757215,
2.2357485048202395,
5.47644303
],
[
0,
0,
0
]
] | [
[
4.742738786358226,
0,
2.7382215149999998
],
[
1.5809129287860744,
4.471497009640478,
2.7382215149999998
],
[
0,
0,
5.47644303
]
] | [
61,
61,
48,
82
] | [
1,
1,
1
] | -0.433095 | 0 | 0 | 225 | 225 | [
"Cd",
"Pb",
"Pm"
] |
mp-1183302 | mp-1183302 | Ba(GaAs)2 | # generated using pymatgen
data_Ba(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93938100
_cell_length_b 7.59016200
_cell_length_c 7.74096163
_cell_angle_alpha 64.93519359
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaAs)2
_chemical_formula_sum 'Ba4 Ga8 As8'
_cell_volume 528.99505208
_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 0.59148500 0.59273900 0.71911700 1
Ba Ba1 1 0.09148500 0.40726100 0.78088300 1
Ba Ba2 1 0.40851500 0.40726100 0.28088300 1
Ba Ba3 1 0.90851500 0.59273900 0.21911700 1
Ga Ga4 1 0.99189000 0.93748200 0.73968600 1
Ga Ga5 1 0.49189000 0.06251800 0.76031400 1
Ga Ga6 1 0.00811000 0.06251800 0.26031400 1
Ga Ga7 1 0.50811000 0.93748200 0.23968600 1
Ga Ga8 1 0.29437000 0.94140200 0.62489600 1
Ga Ga9 1 0.79437000 0.05859800 0.87510400 1
Ga Ga10 1 0.70563000 0.05859800 0.37510400 1
Ga Ga11 1 0.20563000 0.94140200 0.12489600 1
As As12 1 0.68819500 0.27248900 0.55327500 1
As As13 1 0.18819500 0.72751100 0.94672500 1
As As14 1 0.31180500 0.72751100 0.44672500 1
As As15 1 0.81180500 0.27248900 0.05327500 1
As As16 1 0.88427900 0.78933300 0.53374200 1
As As17 1 0.38427900 0.21066700 0.96625800 1
As As18 1 0.11572100 0.21066700 0.46625800 1
As As19 1 0.61572100 0.78933300 0.03374200 1
| # generated using pymatgen
data_Ba(GaAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59016200
_cell_length_b 9.93938100
_cell_length_c 7.74096163
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.06480641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(GaAs)2
_chemical_formula_sum 'Ba4 Ga8 As8'
_cell_volume 528.99505238
_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 0.40726100 0.40851500 0.71911700 1.0
Ba Ba1 1 0.59273900 0.90851500 0.78088300 1.0
Ba Ba2 1 0.59273900 0.59148500 0.28088300 1.0
Ba Ba3 1 0.40726100 0.09148500 0.21911700 1.0
Ga Ga4 1 0.06251800 0.00811000 0.73968600 1.0
Ga Ga5 1 0.93748200 0.50811000 0.76031400 1.0
Ga Ga6 1 0.93748200 0.99189000 0.26031400 1.0
Ga Ga7 1 0.06251800 0.49189000 0.23968600 1.0
Ga Ga8 1 0.05859800 0.70563000 0.62489600 1.0
Ga Ga9 1 0.94140200 0.20563000 0.87510400 1.0
Ga Ga10 1 0.94140200 0.29437000 0.37510400 1.0
Ga Ga11 1 0.05859800 0.79437000 0.12489600 1.0
As As12 1 0.72751100 0.31180500 0.55327500 1.0
As As13 1 0.27248900 0.81180500 0.94672500 1.0
As As14 1 0.27248900 0.68819500 0.44672500 1.0
As As15 1 0.72751100 0.18819500 0.05327500 1.0
As As16 1 0.21066700 0.11572100 0.53374200 1.0
As As17 1 0.78933300 0.61572100 0.96625800 1.0
As As18 1 0.78933300 0.88427900 0.46625800 1.0
As As19 1 0.21066700 0.38427900 0.03374200 1.0
| [
[
0.7329010797881009,
5.0424404966292835,
4.060386229215
],
[
1.938153417898856,
5.475543009453768,
9.030076729214999
],
[
3.5778559186698704,
1.9695485074260837,
5.878994770784999
],
[
2.3726035805591152,
1.5364459946016,
0.9093042707850006
],
[
-... | [
[
7.590162,
0,
4.647633799154936e-16
],
[
-3.279405001542029,
7.011989004055367,
4.739971941250989e-16
],
[
0,
0,
9.939381
]
] | [
56,
56,
56,
56,
31,
31,
31,
31,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.650493 | 1.2658 | 0 | 14 | 14 | [
"As",
"Ba",
"Ga"
] |
mp-1217283 | mp-1217283 | TePb2S | # generated using pymatgen
data_TePb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69993041
_cell_length_b 7.69993041
_cell_length_c 7.69993071
_cell_angle_alpha 33.54483842
_cell_angle_beta 33.54483842
_cell_angle_gamma 33.54483681
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePb2S
_chemical_formula_sum 'Te1 Pb2 S1'
_cell_volume 124.16509509
_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
Te Te0 1 0.50000000 0.50000000 0.50000000 1
Pb Pb1 1 0.25828800 0.25828800 0.25828800 1
Pb Pb2 1 0.74171200 0.74171200 0.74171200 1
S S3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_TePb2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44395215
_cell_length_b 4.44395215
_cell_length_c 21.77967482
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePb2S
_chemical_formula_sum 'Te3 Pb6 S3'
_cell_volume 372.49527717
_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
Te Te0 1 0.66666667 0.33333333 0.83333333 1.0
Te Te1 1 0.33333333 0.66666667 0.16666667 1.0
Te Te2 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb3 1 0.33333333 0.66666667 0.92495467 1.0
Pb Pb4 1 0.00000000 0.00000000 0.74171200 1.0
Pb Pb5 1 0.00000000 0.00000000 0.25828800 1.0
Pb Pb6 1 0.66666667 0.33333333 0.07504533 1.0
Pb Pb7 1 0.66666667 0.33333333 0.59162133 1.0
Pb Pb8 1 0.33333333 0.66666667 0.40837867 1.0
S S9 1 0.00000000 0.00000000 0.00000000 1.0
S S10 1 0.66666667 0.33333333 0.33333333 1.0
S S11 1 0.33333333 0.66666667 0.66666667 1.0
| [
[
3.094548904151795,
1.8949308454573752,
5.1323610910295105
],
[
1.5985696947111179,
0.9788757964229892,
2.3959864600617404
],
[
4.590528113592473,
2.8109858944917616,
7.86873572199728
],
[
0,
0,
0
]
] | [
[
4.25489990207859,
0,
1.282395736029512
],
[
1.934197906225001,
3.7898616909147504,
1.282395736029512
],
[
0,
0,
7.69993071
]
] | [
52,
82,
82,
16
] | [
1,
1,
1
] | -0.678096 | 0 | 0.022539 | 166 | 166 | [
"Pb",
"S",
"Te"
] |
mp-561480 | mp-561480 | NaNiF3 | # generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40053500
_cell_length_b 5.60652500
_cell_length_c 7.76219500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiF3
_chemical_formula_sum 'Na4 Ni4 F12'
_cell_volume 235.02556037
_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 0.01642400 0.94045200 0.75000000 1
Na Na1 1 0.51642400 0.55954800 0.25000000 1
Na Na2 1 0.48357700 0.44045200 0.75000000 1
Na Na3 1 0.98357600 0.05954800 0.25000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
F F8 1 0.69600400 0.29999200 0.44551100 1
F F9 1 0.19600400 0.20000800 0.55448900 1
F F10 1 0.80399600 0.79999200 0.05448900 1
F F11 1 0.30399600 0.70000800 0.94551100 1
F F12 1 0.30399600 0.70000800 0.55448900 1
F F13 1 0.80399600 0.79999200 0.44551100 1
F F14 1 0.19600400 0.20000800 0.94551100 1
F F15 1 0.69600400 0.29999200 0.05448900 1
F F16 1 0.10493800 0.46349000 0.25000000 1
F F17 1 0.60493800 0.03651000 0.75000000 1
F F18 1 0.39506200 0.96349000 0.25000000 1
F F19 1 0.89506200 0.53651000 0.75000000 1
| # generated using pymatgen
data_NaNiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40053500
_cell_length_b 5.60652500
_cell_length_c 7.76219500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNiF3
_chemical_formula_sum 'Na4 Ni4 F12'
_cell_volume 235.02556037
_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 0.01642350 0.94045200 0.75000000 1.0
Na Na1 1 0.51642350 0.55954800 0.25000000 1.0
Na Na2 1 0.48357650 0.44045200 0.75000000 1.0
Na Na3 1 0.98357650 0.05954800 0.25000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.69600350 0.29999200 0.44551100 1.0
F F9 1 0.19600350 0.20000800 0.55448900 1.0
F F10 1 0.80399650 0.79999200 0.05448900 1.0
F F11 1 0.30399650 0.70000800 0.94551100 1.0
F F12 1 0.30399650 0.70000800 0.55448900 1.0
F F13 1 0.80399650 0.79999200 0.44551100 1.0
F F14 1 0.19600350 0.20000800 0.94551100 1.0
F F15 1 0.69600350 0.29999200 0.05448900 1.0
F F16 1 0.10493750 0.46349000 0.25000000 1.0
F F17 1 0.60493750 0.03651000 0.75000000 1.0
F F18 1 0.39506250 0.96349000 0.25000000 1.0
F F19 1 0.89506250 0.53651000 0.75000000 1.0
| [
[
0.08869838683999968,
5.2726676493,
5.821646250000001
],
[
2.78896588684,
3.1371198507000004,
1.9405487500000005
],
[
2.611574513695,
2.4694051493000004,
5.821646250000001
],
[
5.31183661316,
0.3338573507,
1.9405487500000005
],
[
2.7002675,
0,... | [
[
5.400535,
0,
3.306873950716625e-16
],
[
-3.4330064477948075e-16,
5.606525,
3.4330064477948075e-16
],
[
0,
0,
7.762195
]
] | [
11,
11,
11,
11,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.598551 | 4.6108 | 0 | 62 | 62 | [
"Na",
"Ni",
"F"
] |
mp-1187938 | mp-1187938 | YbAgAu2 | # generated using pymatgen
data_YbAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88233049
_cell_length_b 4.88233049
_cell_length_c 4.88233049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAgAu2
_chemical_formula_sum 'Yb1 Ag1 Au2'
_cell_volume 82.29368784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90465799
_cell_length_b 6.90465799
_cell_length_c 6.90465799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAgAu2
_chemical_formula_sum 'Yb4 Ag4 Au8'
_cell_volume 329.17475065
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.818814822674218,
1.9932030760220945,
4.882330489999999
],
[
4.2282222340113265,
2.9898046140331425,
7.323495735
],
[
1.4094074113371085,
0.996601538011047,
2.4411652449999997
]
] | [
[
4.2282222340113265,
0,
2.4411652449999997
],
[
1.409407411337108,
3.98640615204419,
2.4411652449999997
],
[
0,
0,
4.88233049
]
] | [
70,
47,
79,
79
] | [
1,
1,
1
] | -0.594087 | 0 | 0.014336 | 225 | 225 | [
"Ag",
"Au",
"Yb"
] |
mvc-14222 | mvc-14222 | ZnFeF5 | # generated using pymatgen
data_ZnFeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34943995
_cell_length_b 5.34943995
_cell_length_c 7.63555501
_cell_angle_alpha 68.77319665
_cell_angle_beta 68.77319665
_cell_angle_gamma 71.91164322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeF5
_chemical_formula_sum 'Zn2 Fe2 F10'
_cell_volume 185.76931275
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.52660000 0.47340000 0.25000000 1
Zn Zn1 1 0.47340000 0.52660000 0.75000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
F F4 1 0.11401200 0.88598800 0.75000000 1
F F5 1 0.88598800 0.11401200 0.25000000 1
F F6 1 0.72395300 0.78166800 0.63537200 1
F F7 1 0.21833200 0.27604700 0.86462800 1
F F8 1 0.68721800 0.28538000 0.95507300 1
F F9 1 0.71462000 0.31278200 0.54492700 1
F F10 1 0.31278200 0.71462000 0.04492700 1
F F11 1 0.28538000 0.68721800 0.45507300 1
F F12 1 0.78166800 0.72395300 0.13537200 1
F F13 1 0.27604700 0.21833200 0.36462800 1
| # generated using pymatgen
data_ZnFeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66042200
_cell_length_b 6.28196800
_cell_length_c 7.63555501
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.56938017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeF5
_chemical_formula_sum 'Zn4 Fe4 F20'
_cell_volume 371.53862530
_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
Zn Zn0 1 0.50000000 0.97340000 0.25000000 1.0
Zn Zn1 1 0.00000000 0.52660000 0.75000000 1.0
Zn Zn2 1 0.00000000 0.47340000 0.25000000 1.0
Zn Zn3 1 0.50000000 0.02660000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.00000000 0.88598800 0.75000000 1.0
F F9 1 0.50000000 0.61401200 0.25000000 1.0
F F10 1 0.74718950 0.52885750 0.63537200 1.0
F F11 1 0.25281050 0.52885750 0.86462800 1.0
F F12 1 0.01370100 0.29908100 0.95507300 1.0
F F13 1 0.48629900 0.79908100 0.54492700 1.0
F F14 1 0.48629900 0.20091900 0.04492700 1.0
F F15 1 0.01370100 0.70091900 0.45507300 1.0
F F16 1 0.24718950 0.97114250 0.13537200 1.0
F F17 1 0.75281050 0.97114250 0.36462800 1.0
F F18 1 0.50000000 0.38598800 0.75000000 1.0
F F19 1 0.00000000 0.11401200 0.25000000 1.0
F F20 1 0.24718950 0.02885750 0.63537200 1.0
F F21 1 0.75281050 0.02885750 0.86462800 1.0
F F22 1 0.51370100 0.79908100 0.95507300 1.0
F F23 1 0.98629900 0.29908100 0.54492700 1.0
F F24 1 0.98629900 0.70091900 0.04492700 1.0
F F25 1 0.51370100 0.20091900 0.45507300 1.0
F F26 1 0.74718950 0.47114250 0.13537200 1.0
F F27 1 0.25281050 0.47114250 0.36462800 1.0
| [
[
2.6667712327718434,
2.3097521860277213,
0.20301789908827783
],
[
0.31113970174170613,
2.569318760376422,
4.763620967347207
],
[
0,
0,
0
],
[
2.514056392746257,
0,
2.8731421008672196
],
[
1.3813651566746623,
4.322798309662713,
3.8271524418... | [
[
5.028112785492515,
0,
-1.826085867373906
],
[
-2.050201850978965,
4.879070946404142,
-0.7796453352989542
],
[
0,
0,
7.572370069108346
]
] | [
30,
30,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.578676 | 2.3955 | 0.044684 | 15 | 15 | [
"F",
"Fe",
"Zn"
] |
mp-1206107 | mp-1206107 | Ho2CdPd2 | # generated using pymatgen
data_Ho2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70739100
_cell_length_b 7.70739100
_cell_length_c 3.73817500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CdPd2
_chemical_formula_sum 'Ho4 Cd2 Pd4'
_cell_volume 222.06208427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.67539300 0.17539300 0.50000000 1
Ho Ho1 1 0.32460700 0.82460700 0.50000000 1
Ho Ho2 1 0.17539300 0.32460700 0.50000000 1
Ho Ho3 1 0.82460700 0.67539300 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.12721300 0.62721300 0.00000000 1
Pd Pd7 1 0.87278700 0.37278700 0.00000000 1
Pd Pd8 1 0.62721300 0.87278700 0.00000000 1
Pd Pd9 1 0.37278700 0.12721300 0.00000000 1
| # generated using pymatgen
data_Ho2CdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70739100
_cell_length_b 7.70739100
_cell_length_c 3.73817500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2CdPd2
_chemical_formula_sum 'Ho4 Cd2 Pd4'
_cell_volume 222.06208427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.17539300 0.67539300 0.50000000 1.0
Ho Ho1 1 0.82460700 0.32460700 0.50000000 1.0
Ho Ho2 1 0.32460700 0.17539300 0.50000000 1.0
Ho Ho3 1 0.67539300 0.82460700 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.62721300 0.12721300 0.00000000 1.0
Pd Pd7 1 0.37278700 0.87278700 0.00000000 1.0
Pd Pd8 1 0.87278700 0.62721300 0.00000000 1.0
Pd Pd9 1 0.12721300 0.37278700 0.00000000 1.0
| [
[
1.8690874999999998,
5.205517929663,
1.3518224296630004
],
[
1.8690874999999998,
2.501873070337,
6.355568570337001
],
[
1.8690875,
1.351822429663,
2.501873070337
],
[
1.8690874999999996,
6.355568570337,
5.205517929663001
],
[
0,
0,
0
],
... | [
[
3.738175,
0,
2.2889720242013286e-16
],
[
-4.719415858963559e-16,
7.707391,
4.719415858963559e-16
],
[
0,
0,
7.707391
]
] | [
67,
67,
67,
67,
48,
48,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.811665 | 0 | 0 | 127 | 127 | [
"Cd",
"Ho",
"Pd"
] |
mp-1326 | mp-1326 | Nb3Sn | # generated using pymatgen
data_Nb3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33461100
_cell_length_b 5.33461100
_cell_length_c 5.33461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Sn
_chemical_formula_sum 'Nb6 Sn2'
_cell_volume 151.81275738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.00000000 0.50000000 1
Nb Nb1 1 0.75000000 0.00000000 0.50000000 1
Nb Nb2 1 0.00000000 0.50000000 0.25000000 1
Nb Nb3 1 0.00000000 0.50000000 0.75000000 1
Nb Nb4 1 0.50000000 0.75000000 0.00000000 1
Nb Nb5 1 0.50000000 0.25000000 0.00000000 1
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Nb3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33461100
_cell_length_b 5.33461100
_cell_length_c 5.33461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Sn
_chemical_formula_sum 'Nb6 Sn2'
_cell_volume 151.81275738
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.75000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.00000000 0.50000000 0.25000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.75000000 1.0
Nb Nb4 1 0.50000000 0.75000000 0.00000000 1.0
Nb Nb5 1 0.50000000 0.25000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.33365275,
0,
2.6673055
],
[
4.00095825,
0,
2.6673055000000003
],
[
-1.6332535714615652e-16,
2.6673055,
1.3336527500000002
],
[
-1.6332535714615652e-16,
2.6673055,
4.00095825
],
[
2.6673054999999994,
4.00095825,
4.083133928653913e-16
]... | [
[
5.334611,
0,
3.2665071429231304e-16
],
[
-3.2665071429231304e-16,
5.334611,
3.2665071429231304e-16
],
[
0,
0,
5.334611
]
] | [
41,
41,
41,
41,
41,
41,
50,
50
] | [
1,
1,
1
] | -0.163862 | 0 | 0 | 223 | 223 | [
"Nb",
"Sn"
] |
mp-1220439 | mp-1220439 | Nd2(CoNi)5 | # generated using pymatgen
data_Nd2(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96866300
_cell_length_b 4.96184000
_cell_length_c 8.58517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2(CoNi)5
_chemical_formula_sum 'Nd2 Co5 Ni5'
_cell_volume 169.05805861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.33467700 1
Co Co3 1 0.00000000 0.00000000 0.83324400 1
Co Co4 1 0.00000000 0.00000000 0.16675600 1
Co Co5 1 0.00000000 0.50000000 0.66532300 1
Co Co6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1
Ni Ni8 1 0.50000000 0.75024600 0.25001200 1
Ni Ni9 1 0.50000000 0.24975400 0.74998800 1
Ni Ni10 1 0.50000000 0.24975400 0.25001200 1
Ni Ni11 1 0.50000000 0.75024600 0.74998800 1
| # generated using pymatgen
data_Nd2(CoNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96866300
_cell_length_b 4.96184000
_cell_length_c 8.58517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2(CoNi)5
_chemical_formula_sum 'Nd2 Co5 Ni5'
_cell_volume 169.05805861
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.33467700 1.0
Co Co3 1 0.00000000 0.00000000 0.83324400 1.0
Co Co4 1 0.00000000 0.00000000 0.16675600 1.0
Co Co5 1 0.00000000 0.50000000 0.66532300 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.75024600 0.25001200 1.0
Ni Ni9 1 0.50000000 0.24975400 0.74998800 1.0
Ni Ni10 1 0.50000000 0.24975400 0.25001200 1.0
Ni Ni11 1 0.50000000 0.75024600 0.74998800 1.0
| [
[
-1.5191253684703256e-16,
2.48092,
1.5191253684703256e-16
],
[
0,
0,
4.292585
],
[
-1.5191253684703256e-16,
2.48092,
2.87325894009
],
[
0,
0,
7.153541391479999
],
[
0,
0,
1.4316286085199998
],
[
-1.5191253684703256e-16,
2.48092... | [
[
3.968663,
0,
2.430105219922266e-16
],
[
-3.0382507369406513e-16,
4.96184,
3.0382507369406513e-16
],
[
0,
0,
8.58517
]
] | [
60,
60,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.11559 | 0 | 0.075704 | 47 | 47 | [
"Co",
"Nd",
"Ni"
] |
mp-11254 | mp-11254 | NdAu | # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72398700
_cell_length_b 3.72398700
_cell_length_c 3.72398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu
_chemical_formula_sum 'Nd1 Au1'
_cell_volume 51.64454657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72398700
_cell_length_b 3.72398700
_cell_length_c 3.72398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAu
_chemical_formula_sum 'Nd1 Au1'
_cell_volume 51.64454657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.8619934999999999,
1.8619935,
1.8619935000000003
],
[
0,
0,
0
]
] | [
[
3.723987,
0,
2.2802843798081774e-16
],
[
-2.2802843798081774e-16,
3.723987,
2.2802843798081774e-16
],
[
0,
0,
3.723987
]
] | [
60,
79
] | [
1,
1,
1
] | -0.755227 | 0 | 0.053069 | 221 | 221 | [
"Au",
"Nd"
] |
mp-1518927 | mp-1518927 | BaSrCeBiO6 | # generated using pymatgen
data_BaSrCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14417351
_cell_length_b 6.27917272
_cell_length_c 8.77637172
_cell_angle_alpha 89.71002306
_cell_angle_beta 90.21506363
_cell_angle_gamma 90.15398162
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCeBiO6
_chemical_formula_sum 'Ba2 Sr2 Ce2 Bi2 O12'
_cell_volume 338.58736079
_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 0.99270040 0.03591563 0.25275046 1
Ba Ba1 1 0.00729960 0.96408437 0.74724954 1
Sr Sr2 1 0.51510560 0.54214785 0.25317528 1
Sr Sr3 1 0.48489440 0.45785215 0.74682472 1
Ce Ce4 1 0.50000000 -0.00000000 0.00000000 1
Ce Ce5 1 -0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 -0.00000000 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 -0.00000000 0.50000000 1
O O8 1 0.20732072 0.22394816 0.95974529 1
O O9 1 0.29212648 0.69238781 0.55426436 1
O O10 1 0.79267928 0.77605184 0.04025471 1
O O11 1 0.70787352 0.30761219 0.44573564 1
O O12 1 0.28038953 0.70105166 0.94496205 1
O O13 1 0.19855014 0.21647406 0.54230952 1
O O14 1 0.71961047 0.29894834 0.05503795 1
O O15 1 0.80144986 0.78352594 0.45769048 1
O O16 1 0.42722363 0.95181312 0.23694440 1
O O17 1 0.09989717 0.48790058 0.23633729 1
O O18 1 0.57277637 0.04818688 0.76305560 1
O O19 1 0.90010283 0.51209942 0.76366271 1
| # generated using pymatgen
data_BaSrCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14417351
_cell_length_b 6.27917272
_cell_length_c 8.77637172
_cell_angle_alpha 89.71002306
_cell_angle_beta 89.78493637
_cell_angle_gamma 89.84601838
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCeBiO6
_chemical_formula_sum 'Ba2 Sr2 Ce2 Bi2 O12'
_cell_volume 338.58736088
_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 0.99270040 0.96408437 0.74724954 1.0
Ba Ba1 1 0.00729960 0.03591563 0.25275046 1.0
Sr Sr2 1 0.51510560 0.45785215 0.74682472 1.0
Sr Sr3 1 0.48489440 0.54214785 0.25317528 1.0
Ce Ce4 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.20732072 0.77605184 0.04025471 1.0
O O9 1 0.29212648 0.30761219 0.44573564 1.0
O O10 1 0.79267928 0.22394816 0.95974529 1.0
O O11 1 0.70787352 0.69238781 0.55426436 1.0
O O12 1 0.28038953 0.29894834 0.05503795 1.0
O O13 1 0.19855014 0.78352594 0.45769048 1.0
O O14 1 0.71961047 0.70105166 0.94496205 1.0
O O15 1 0.80144986 0.21647406 0.54230952 1.0
O O16 1 0.42722363 0.04818688 0.76305560 1.0
O O17 1 0.09989717 0.51209942 0.76366271 1.0
O O18 1 0.57277637 0.95181312 0.23694440 1.0
O O19 1 0.90010283 0.48790058 0.23633729 1.0
| [
[
0.045451495420944454,
0.22551675288707443,
6.556830017553074
],
[
6.115434734569928,
6.053553192066542,
2.1647000945629653
],
[
2.988338570963604,
3.4041842706562213,
6.525999501530287
],
[
3.172547659027268,
2.874885674297395,
2.1955306105857537
],
... | [
[
6.1441302265724165,
0,
-0.023062521650661083
],
[
0.01675600341845582,
6.2790699449536165,
-0.03177908623329825
],
[
0,
0,
8.77637172
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] | [
56,
56,
38,
38,
58,
58,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.9037 | 0.1074 | 0.025237 | 2 | 2 | [
"Ba",
"Bi",
"Ce",
"O",
"Sr"
] |
mp-1215377 | mp-1215377 | Zr4O | # generated using pymatgen
data_Zr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94826006
_cell_length_b 10.94826006
_cell_length_c 10.94825963
_cell_angle_alpha 29.96447455
_cell_angle_beta 29.96447455
_cell_angle_gamma 29.96447916
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4O
_chemical_formula_sum 'Zr12 O3'
_cell_volume 289.96517866
_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
Zr Zr0 1 0.87708200 0.53886400 0.20667500 1
Zr Zr1 1 0.37651100 0.03477400 0.71321900 1
Zr Zr2 1 0.53886400 0.20667500 0.87708200 1
Zr Zr3 1 0.03477400 0.71321900 0.37651100 1
Zr Zr4 1 0.20667500 0.87708200 0.53886400 1
Zr Zr5 1 0.71321900 0.37651100 0.03477400 1
Zr Zr6 1 0.46113600 0.79332500 0.12291800 1
Zr Zr7 1 0.96522600 0.28678100 0.62348900 1
Zr Zr8 1 0.12291800 0.46113600 0.79332500 1
Zr Zr9 1 0.62348900 0.96522600 0.28678100 1
Zr Zr10 1 0.79332500 0.12291800 0.46113600 1
Zr Zr11 1 0.28678100 0.62348900 0.96522600 1
O O12 1 0.00000000 0.00000000 0.00000000 1
O O13 1 0.24976900 0.24976900 0.24976900 1
O O14 1 0.75023100 0.75023100 0.75023100 1
| # generated using pymatgen
data_Zr4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66067952
_cell_length_b 5.66067952
_cell_length_c 31.34724365
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4O
_chemical_formula_sum 'Zr36 O9'
_cell_volume 869.89558478
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66954167 0.00086533 0.20754033 1.0
Zr Zr1 1 0.33500967 0.32828233 0.04150133 1.0
Zr Zr2 1 0.33132367 0.33045833 0.20754033 1.0
Zr Zr3 1 0.99327267 0.66499033 0.04150133 1.0
Zr Zr4 1 0.99913467 0.66867633 0.20754033 1.0
Zr Zr5 1 0.67171767 0.00672733 0.04150133 1.0
Zr Zr6 1 0.33534300 0.00287500 0.12579300 1.0
Zr Zr7 1 0.67339400 0.66834300 0.29183200 1.0
Zr Zr8 1 0.99712500 0.33246800 0.12579300 1.0
Zr Zr9 1 0.33165700 0.00505100 0.29183200 1.0
Zr Zr10 1 0.66753200 0.66465700 0.12579300 1.0
Zr Zr11 1 0.99494900 0.32660600 0.29183200 1.0
Zr Zr12 1 0.33620833 0.33419867 0.54087367 1.0
Zr Zr13 1 0.00167633 0.66161567 0.37483467 1.0
Zr Zr14 1 0.99799033 0.66379167 0.54087367 1.0
Zr Zr15 1 0.65993933 0.99832367 0.37483467 1.0
Zr Zr16 1 0.66580133 0.00200967 0.54087367 1.0
Zr Zr17 1 0.33838433 0.34006067 0.37483467 1.0
Zr Zr18 1 0.00200967 0.33620833 0.45912633 1.0
Zr Zr19 1 0.34006067 0.00167633 0.62516533 1.0
Zr Zr20 1 0.66379167 0.66580133 0.45912633 1.0
Zr Zr21 1 0.99832367 0.33838433 0.62516533 1.0
Zr Zr22 1 0.33419867 0.99799033 0.45912633 1.0
Zr Zr23 1 0.66161567 0.65993933 0.62516533 1.0
Zr Zr24 1 0.00287500 0.66753200 0.87420700 1.0
Zr Zr25 1 0.66834300 0.99494900 0.70816800 1.0
Zr Zr26 1 0.66465700 0.99712500 0.87420700 1.0
Zr Zr27 1 0.32660600 0.33165700 0.70816800 1.0
Zr Zr28 1 0.33246800 0.33534300 0.87420700 1.0
Zr Zr29 1 0.00505100 0.67339400 0.70816800 1.0
Zr Zr30 1 0.66867633 0.66954167 0.79245967 1.0
Zr Zr31 1 0.00672733 0.33500967 0.95849867 1.0
Zr Zr32 1 0.33045833 0.99913467 0.79245967 1.0
Zr Zr33 1 0.66499033 0.67171767 0.95849867 1.0
Zr Zr34 1 0.00086533 0.33132367 0.79245967 1.0
Zr Zr35 1 0.32828233 0.99327267 0.95849867 1.0
O O36 1 0.00000000 0.00000000 0.00000000 1.0
O O37 1 0.00000000 0.00000000 0.24976900 1.0
O O38 1 0.66666667 0.33333333 0.08356433 1.0
O O39 1 0.66666667 0.33333333 0.33333333 1.0
O O40 1 0.66666667 0.33333333 0.58310233 1.0
O O41 1 0.33333333 0.66666667 0.41689767 1.0
O O42 1 0.33333333 0.66666667 0.66666667 1.0
O O43 1 0.33333333 0.66666667 0.91643567 1.0
O O44 1 0.00000000 0.00000000 0.75023100 1.0
| [
[
5.172948573451136,
4.248079015738233,
6.203732920509272
],
[
1.1458543203584979,
1.8236019873793081,
10.187030318582293
],
[
2.497954122320054,
2.6099462202356998,
5.222662028173651
],
[
3.988327054345164,
0.1684251868049749,
10.679767443965147
],
[
... | [
[
5.468250123892388,
0,
1.463395955495127
],
[
2.5383093470051707,
4.843422867802821,
1.463395955495127
],
[
0,
0,
10.94825963
]
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8
] | [
1,
1,
1
] | -1.240729 | 0 | 0 | 148 | 148 | [
"O",
"Zr"
] |
mp-555064 | mp-555064 | Cd(CO2)2 | # generated using pymatgen
data_Cd(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41188400
_cell_length_b 5.90610300
_cell_length_c 6.57855035
_cell_angle_alpha 57.14920132
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(CO2)2
_chemical_formula_sum 'Cd2 C4 O8'
_cell_volume 176.64585136
_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 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.00000000 0.50000000 1
C C2 1 0.88235100 0.45574600 0.08216600 1
C C3 1 0.11764900 0.54425400 0.91783400 1
C C4 1 0.61764900 0.45574600 0.58216600 1
C C5 1 0.38235100 0.54425400 0.41783400 1
O O6 1 0.27866300 0.37444600 0.38621300 1
O O7 1 0.69275900 0.21391100 0.67516500 1
O O8 1 0.30724100 0.78608900 0.32483500 1
O O9 1 0.80724100 0.21391100 0.17516500 1
O O10 1 0.72133700 0.62555400 0.61378700 1
O O11 1 0.77866300 0.62555400 0.11378700 1
O O12 1 0.19275900 0.78608900 0.82483500 1
O O13 1 0.22133700 0.37444600 0.88621300 1
| # generated using pymatgen
data_Cd(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90610300
_cell_length_b 5.41188400
_cell_length_c 6.57855035
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.85079868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd(CO2)2
_chemical_formula_sum 'Cd2 C4 O8'
_cell_volume 176.64585134
_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 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.50000000 0.50000000 1.0
C C2 1 0.45574600 0.11764900 0.91783400 1.0
C C3 1 0.54425400 0.88235100 0.08216600 1.0
C C4 1 0.45574600 0.38235100 0.41783400 1.0
C C5 1 0.54425400 0.61764900 0.58216600 1.0
O O6 1 0.37444600 0.72133700 0.61378700 1.0
O O7 1 0.21391100 0.30724100 0.32483500 1.0
O O8 1 0.78608900 0.69275900 0.67516500 1.0
O O9 1 0.21391100 0.19275900 0.82483500 1.0
O O10 1 0.62555400 0.27866300 0.38621300 1.0
O O11 1 0.62555400 0.22133700 0.88621300 1.0
O O12 1 0.78608900 0.80724100 0.17516500 1.0
O O13 1 0.37444600 0.77866300 0.11378700 1.0
| [
[
0,
0,
0
],
[
2.705942,
2.719771068248033,
1.8499125690670437
],
[
4.7751812592839995,
2.9259949897268727,
-0.7445561359974544
],
[
0.636702740716,
2.513547146769195,
4.444381274131542
],
[
3.3426447407160005,
0.2062239214788386,
3.4061028... | [
[
5.411884,
0,
3.313823208978387e-16
],
[
-3.3307589331435317e-16,
5.439542136496067,
-2.3007463988655523
],
[
0,
0,
6.00057153699964
]
] | [
48,
48,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.567302 | 3.3319 | 0.071459 | 14 | 14 | [
"Cd",
"C",
"O"
] |
mp-752906 | mp-752906 | Ba4Pb3O10 | # generated using pymatgen
data_Ba4Pb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38305700
_cell_length_b 4.38255108
_cell_length_c 15.68890080
_cell_angle_alpha 97.94689718
_cell_angle_beta 97.95616456
_cell_angle_gamma 90.01111257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Pb3O10
_chemical_formula_sum 'Ba4 Pb3 O10'
_cell_volume 295.54305924
_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 0.70445100 0.70487000 0.40567300 1
Ba Ba1 1 0.57731200 0.55308400 0.13921500 1
Ba Ba2 1 0.29791500 0.29977900 0.59449600 1
Ba Ba3 1 0.45329500 0.43114300 0.86092800 1
Pb Pb4 1 0.00661700 0.99842200 0.00001500 1
Pb Pb5 1 0.86427600 0.85994000 0.71626400 1
Pb Pb6 1 0.14933900 0.14383900 0.28381400 1
O O7 1 0.14569300 0.64504600 0.28177900 1
O O8 1 0.36426000 0.85992200 0.71916900 1
O O9 1 0.89604400 0.93150500 0.85839100 1
O O10 1 0.80413600 0.78996200 0.57463900 1
O O11 1 0.07655600 0.11489100 0.14170000 1
O O12 1 0.50803300 0.00015100 0.00652200 1
O O13 1 0.64870100 0.14458700 0.28137300 1
O O14 1 0.85963900 0.36040400 0.71739600 1
O O15 1 0.99953800 0.49674300 0.99326500 1
O O16 1 0.23239300 0.21791100 0.42536300 1
| # generated using pymatgen
data_Ba4Pb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38305700
_cell_length_b 4.38255108
_cell_length_c 15.68890080
_cell_angle_alpha 97.94689718
_cell_angle_beta 97.95616456
_cell_angle_gamma 90.01111257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Pb3O10
_chemical_formula_sum 'Ba4 Pb3 O10'
_cell_volume 295.54305911
_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 0.70445100 0.70487000 0.40567300 1.0
Ba Ba1 1 0.57731200 0.55308400 0.13921500 1.0
Ba Ba2 1 0.29791500 0.29977900 0.59449600 1.0
Ba Ba3 1 0.45329500 0.43114300 0.86092800 1.0
Pb Pb4 1 0.00661700 0.99842200 0.00001500 1.0
Pb Pb5 1 0.86427600 0.85994000 0.71626400 1.0
Pb Pb6 1 0.14933900 0.14383900 0.28381400 1.0
O O7 1 0.14569300 0.64504600 0.28177900 1.0
O O8 1 0.36426000 0.85992200 0.71916900 1.0
O O9 1 0.89604400 0.93150500 0.85839100 1.0
O O10 1 0.80413600 0.78996200 0.57463900 1.0
O O11 1 0.07655600 0.11489100 0.14170000 1.0
O O12 1 0.50803300 0.00015100 0.00652200 1.0
O O13 1 0.64870100 0.14458700 0.28137300 1.0
O O14 1 0.85963900 0.36040400 0.71739600 1.0
O O15 1 0.99953800 0.49674300 0.99326500 1.0
O O16 1 0.23239300 0.21791100 0.42536300 1.0
| [
[
1.2557172502699554,
1.282689679014698,
8.9662104574794
],
[
1.9036623138749909,
1.8344759584480559,
12.977541795351387
],
[
2.979221447503636,
3.0470655738677315,
5.511697814814267
],
[
2.4223333176484965,
2.3727126837368093,
1.505533807932622
],
[
... | [
[
4.3404638278306775,
0,
-0.6059106601658512
],
[
-0.08554872199774814,
4.340023749072735,
-0.6066827333114093
],
[
0,
0,
15.6889008
]
] | [
56,
56,
56,
56,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.201132 | 0 | 0.014856 | 1 | 1 | [
"Ba",
"O",
"Pb"
] |
mp-1228894 | mp-1228894 | AlGaN2 | # generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16962322
_cell_length_b 3.16962322
_cell_length_c 5.13887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998365
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaN2
_chemical_formula_sum 'Al1 Ga1 N2'
_cell_volume 44.71095551
_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 0.99919000 1
Ga Ga1 1 0.66666700 0.33333300 0.49725400 1
N N2 1 0.66666700 0.33333300 0.11198300 1
N N3 1 0.00000000 0.00000000 0.62797300 1
| # generated using pymatgen
data_AlGaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16962322
_cell_length_b 3.16962322
_cell_length_c 5.13887400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlGaN2
_chemical_formula_sum 'Al1 Ga1 N2'
_cell_volume 44.71094824
_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 0.99919000 1.0
Ga Ga1 1 0.66666667 0.33333333 0.49725400 1.0
N N2 1 0.66666667 0.33333333 0.11198300 1.0
N N3 1 0.00000000 0.00000000 0.62797300 1.0
| [
[
0,
0,
0.004162487939999314
],
[
6.968638997958236e-16,
1.8299826685486862,
2.5835483480040007
],
[
6.968638997958236e-16,
1.8299826685486862,
4.563407472858001
],
[
0,
0,
1.911799877598
]
] | [
[
3.169624003309471,
0,
8.97881404083426e-16
],
[
-1.5848120016547345,
2.744974002823029,
1.9408344654380632e-16
],
[
0,
0,
5.138874
]
] | [
13,
31,
7,
7
] | [
1,
1,
1
] | -1.11114 | 2.72 | 0.009467 | 156 | 156 | [
"Al",
"Ga",
"N"
] |
mp-30993 | mp-30993 | LaIO | # generated using pymatgen
data_LaIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16595600
_cell_length_b 4.16595600
_cell_length_c 9.74882300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIO
_chemical_formula_sum 'La2 I2 O2'
_cell_volume 169.19266953
_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 0.50000000 0.87797100 1
La La1 1 0.50000000 0.00000000 0.12202900 1
I I2 1 0.50000000 0.00000000 0.68185500 1
I I3 1 0.00000000 0.50000000 0.31814500 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_LaIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16595600
_cell_length_b 4.16595600
_cell_length_c 9.74882300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIO
_chemical_formula_sum 'La2 I2 O2'
_cell_volume 169.19266953
_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 0.50000000 0.87797100 1.0
La La1 1 0.50000000 0.00000000 0.12202900 1.0
I I2 1 0.50000000 0.00000000 0.68185500 1.0
I I3 1 0.00000000 0.50000000 0.31814500 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
-1.2754561701971779e-16,
2.082978,
8.559183878133
],
[
2.082978,
0,
1.1896391218670002
],
[
2.082978,
0,
6.647283706665
],
[
-1.2754561701971779e-16,
2.082978,
3.101539293335
],
[
0,
0,
0
],
[
2.082978,
2.082978,
2.5509123... | [
[
4.165956,
0,
2.5509123403943558e-16
],
[
-2.5509123403943558e-16,
4.165956,
2.5509123403943558e-16
],
[
0,
0,
9.748823
]
] | [
57,
57,
53,
53,
8,
8
] | [
1,
1,
1
] | -3.169535 | 3.2806 | 0 | 129 | 129 | [
"I",
"La",
"O"
] |
mp-1187809 | mp-1187809 | YAlAu2 | # generated using pymatgen
data_YAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83387954
_cell_length_b 4.83387954
_cell_length_c 4.83387954
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlAu2
_chemical_formula_sum 'Y1 Al1 Au2'
_cell_volume 79.86793801
_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
Al Al1 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_YAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83613800
_cell_length_b 6.83613800
_cell_length_c 6.83613800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAlAu2
_chemical_formula_sum 'Y4 Al4 Au8'
_cell_volume 319.47175265
_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
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 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
],
[
2.790841653649224,
1.9734230585132442,
4.833879539999999
],
[
1.3954208268246115,
0.9867115292566212,
2.416939769999999
],
[
4.186262480473836,
2.960134587769866,
7.250819309999999
]
] | [
[
4.186262480473837,
0,
2.4169397699999995
],
[
1.3954208268246109,
3.9468461170264884,
2.41693977
],
[
0,
0,
4.833879539999999
]
] | [
39,
13,
79,
79
] | [
1,
1,
1
] | -0.707744 | 0 | 0.030218 | 225 | 225 | [
"Al",
"Au",
"Y"
] |
mvc-12009 | mvc-12009 | MgCr2F12 | # generated using pymatgen
data_MgCr2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35133409
_cell_length_b 10.65935217
_cell_length_c 5.34727020
_cell_angle_alpha 58.16880913
_cell_angle_beta 58.24835009
_cell_angle_gamma 58.11500821
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCr2F12
_chemical_formula_sum 'Mg1 Cr2 F12'
_cell_volume 206.67086140
_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 0.50000000 0.75000000 0.50000000 1
Cr Cr1 1 0.99714000 0.01006300 0.98951100 1
Cr Cr2 1 0.00286000 0.48993700 0.01048900 1
F F3 1 0.31876300 0.07244800 0.76990600 1
F F4 1 0.32220800 0.57573400 0.76415700 1
F F5 1 0.14711800 0.38563700 0.31729000 1
F F6 1 0.15183400 0.88195600 0.32160100 1
F F7 1 0.23309000 0.34158400 0.84921100 1
F F8 1 0.23561500 0.83839500 0.84907400 1
F F9 1 0.85288200 0.11436300 0.68271000 1
F F10 1 0.84816600 0.61804400 0.67839900 1
F F11 1 0.68123700 0.42755200 0.23009400 1
F F12 1 0.67779200 0.92426600 0.23584300 1
F F13 1 0.76691000 0.15841600 0.15078900 1
F F14 1 0.76438500 0.66160500 0.15092600 1
| # generated using pymatgen
data_MgCr2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20705484
_cell_length_b 5.34727020
_cell_length_c 9.05526575
_cell_angle_alpha 71.94923221
_cell_angle_beta 73.34985639
_cell_angle_gamma 60.91488823
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCr2F12
_chemical_formula_sum 'Mg1 Cr2 F12'
_cell_volume 206.67086157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.24279700 0.24671400 0.76006300 1.0
Cr Cr2 1 0.75720300 0.75328600 0.23993700 1.0
F F3 1 0.85878900 0.41111700 0.82244800 1.0
F F4 1 0.35205800 0.91209900 0.32573400 1.0
F F5 1 0.71724500 0.10004500 0.13563700 1.0
F F6 1 0.21621000 0.60539100 0.63195600 1.0
F F7 1 0.67532600 0.67388500 0.09158400 1.0
F F8 1 0.17599000 0.17308400 0.58839500 1.0
F F9 1 0.28275500 0.89995500 0.86436300 1.0
F F10 1 0.78379000 0.39460900 0.36804400 1.0
F F11 1 0.14121100 0.58888300 0.17755200 1.0
F F12 1 0.64794200 0.08790100 0.67426600 1.0
F F13 1 0.32467400 0.32611500 0.90841600 1.0
F F14 1 0.82401000 0.82691600 0.41160500 1.0
| [
[
2.6010373533943767,
2.210718476598808,
7.490251463471182
],
[
2.618443710772335,
4.391472874965795,
1.5939452709143374
],
[
2.583630996016419,
0.029964078231819898,
4.409712715920779
],
[
4.02867471483339,
3.3887440312240145,
1.811706134643377
],
[
... | [
[
5.207054098423938,
0,
0.002769640090490683
],
[
2.598547657576785,
4.421436953197616,
1.513850696736248
],
[
0,
0,
8.976844940107247
]
] | [
12,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.620642 | 1.3304 | 0.007406 | 2 | 2 | [
"Cr",
"F",
"Mg"
] |
mp-1219730 | mp-1219730 | PrUP2 | # generated using pymatgen
data_PrUP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07608700
_cell_length_b 4.07608700
_cell_length_c 5.75069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrUP2
_chemical_formula_sum 'Pr1 U1 P2'
_cell_volume 95.54482053
_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
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1
U U1 1 0.50000000 0.50000000 0.00000000 1
P P2 1 0.00000000 0.00000000 0.00000000 1
P P3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_PrUP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07608700
_cell_length_b 4.07608700
_cell_length_c 5.75069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrUP2
_chemical_formula_sum 'Pr1 U1 P2'
_cell_volume 95.54482053
_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
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1.0
U U1 1 0.50000000 0.50000000 0.00000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
P P3 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
2.875347
],
[
2.0380435,
2.0380435,
2.4958834487980687e-16
],
[
0,
0,
0
],
[
2.0380435,
2.0380435,
2.8753470000000005
]
] | [
[
4.076087,
0,
2.4958834487980687e-16
],
[
-2.4958834487980687e-16,
4.076087,
2.4958834487980687e-16
],
[
0,
0,
5.750694
]
] | [
59,
92,
15,
15
] | [
1,
1,
1
] | -1.185577 | 0 | 0.053549 | 123 | 123 | [
"P",
"Pr",
"U"
] |
mp-1039318 | mp-1039318 | CaMg5 | # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49975482
_cell_length_b 6.49975482
_cell_length_c 6.49975503
_cell_angle_alpha 51.61544212
_cell_angle_beta 51.61544212
_cell_angle_gamma 51.61544226
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg5
_chemical_formula_sum 'Ca1 Mg5'
_cell_volume 155.85056195
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.32882400 0.00000000 0.67117600 1
Mg Mg2 1 0.83411700 0.83411700 0.83411700 1
Mg Mg3 1 0.00000000 0.67117600 0.32882400 1
Mg Mg4 1 0.67117600 0.32882400 0.00000000 1
Mg Mg5 1 0.16588300 0.16588300 0.16588300 1
| # generated using pymatgen
data_CaMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65936804
_cell_length_b 5.65936804
_cell_length_c 16.85633360
_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 'Ca3 Mg15'
_cell_volume 467.55168358
_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
Ca Ca0 1 0.66666667 0.33333333 0.83333333 1.0
Ca Ca1 1 0.33333333 0.66666667 0.16666667 1.0
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.32882400 0.32882400 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.83411700 1.0
Mg Mg5 1 0.00000000 0.67117600 0.00000000 1.0
Mg Mg6 1 0.67117600 0.00000000 0.00000000 1.0
Mg Mg7 1 0.33333333 0.66666667 0.83254967 1.0
Mg Mg8 1 0.99549067 0.66215733 0.33333333 1.0
Mg Mg9 1 0.66666667 0.33333333 0.16745033 1.0
Mg Mg10 1 0.66666667 0.00450933 0.33333333 1.0
Mg Mg11 1 0.33784267 0.33333333 0.33333333 1.0
Mg Mg12 1 0.00000000 0.00000000 0.16588300 1.0
Mg Mg13 1 0.66215733 0.99549067 0.66666667 1.0
Mg Mg14 1 0.33333333 0.66666667 0.50078367 1.0
Mg Mg15 1 0.33333333 0.33784267 0.66666667 1.0
Mg Mg16 1 0.00450933 0.66666667 0.66666667 1.0
Mg Mg17 1 0.66666667 0.33333333 0.49921633 1.0
| [
[
3.5233108009804224,
2.3531274266747397,
5.713697276723492
],
[
0.6417718320241256,
1.5475295458977893,
7.309918099328964
],
[
5.877706870762774,
3.925567179511309,
7.344824487303497
],
[
3.4195767905415466,
5.925858094524141e-17,
1.653656692394526
],
... | [
[
5.094903260160594,
0,
2.4638197617234914
],
[
1.9517183418002506,
4.7062548533494795,
2.4638197617234914
],
[
0,
0,
6.49975503
]
] | [
20,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.010861 | 0 | 0.076227 | 155 | 155 | [
"Ca",
"Mg"
] |
mp-5304 | mp-5304 | LaAlO3 | # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81126600
_cell_length_b 3.81126600
_cell_length_c 3.81126600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La1 Al1 O3'
_cell_volume 55.36149147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LaAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81126600
_cell_length_b 3.81126600
_cell_length_c 3.81126600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlO3
_chemical_formula_sum 'La1 Al1 O3'
_cell_volume 55.36149147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.9056329999999997,
1.905633,
1.9056330000000001
],
[
0,
0,
0
],
[
-1.166863676899784e-16,
1.905633,
1.166863676899784e-16
],
[
0,
0,
1.905633
],
[
1.905633,
0,
1.166863676899784e-16
]
] | [
[
3.811266,
0,
2.333727353799568e-16
],
[
-2.333727353799568e-16,
3.811266,
2.333727353799568e-16
],
[
0,
0,
3.811266
]
] | [
57,
13,
8,
8,
8
] | [
1,
1,
1
] | -3.715405 | 3.5755 | 0.006789 | 221 | 221 | [
"La",
"Al",
"O"
] |
mp-1183636 | mp-1183636 | Ca3Eu | # generated using pymatgen
data_Ca3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83313900
_cell_length_b 5.83313900
_cell_length_c 5.83313900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Eu
_chemical_formula_sum 'Ca3 Eu1'
_cell_volume 198.47553284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Eu Eu3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ca3Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83313900
_cell_length_b 5.83313900
_cell_length_c 5.83313900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Eu
_chemical_formula_sum 'Ca3 Eu1'
_cell_volume 198.47553284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Eu Eu3 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.9165695,
0,
2.9165695
],
[
-1.7858837513328981e-16,
2.9165695,
2.9165695
],
[
2.9165695,
2.9165695,
3.5717675026657963e-16
],
[
0,
0,
0
]
] | [
[
5.833139,
0,
3.5717675026657963e-16
],
[
-3.5717675026657963e-16,
5.833139,
3.5717675026657963e-16
],
[
0,
0,
5.833139
]
] | [
20,
20,
20,
63
] | [
1,
1,
1
] | 0.057544 | 0 | 0.057544 | 221 | 221 | [
"Ca",
"Eu"
] |
mp-1521237 | mp-1521237 | BaSrCaWO6 | # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97597319
_cell_length_b 5.97597319
_cell_length_c 5.97597319
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCaWO6
_chemical_formula_sum 'Ba1 Sr1 Ca1 W1 O6'
_cell_volume 150.90753475
_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
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73106027 0.26893973 0.26893973 1
O O5 1 0.26893973 0.73106027 0.73106027 1
O O6 1 0.73106027 0.26893973 0.73106027 1
O O7 1 0.26893973 0.73106027 0.26893973 1
O O8 1 0.73106027 0.73106027 0.26893973 1
O O9 1 0.26893973 0.26893973 0.73106027 1
| # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45130233
_cell_length_b 8.45130233
_cell_length_c 8.45130233
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCaWO6
_chemical_formula_sum 'Ba4 Sr4 Ca4 W4 O24'
_cell_volume 603.63013764
_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 0.25000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca8 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca9 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca10 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca11 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 0.26893973 1.0
O O17 1 0.00000000 0.00000000 0.73106027 1.0
O O18 1 0.00000000 0.76893973 0.50000000 1.0
O O19 1 0.00000000 0.23106027 0.50000000 1.0
O O20 1 0.73106027 0.00000000 0.00000000 1.0
O O21 1 0.76893973 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76893973 1.0
O O23 1 0.00000000 0.50000000 0.23106027 1.0
O O24 1 0.00000000 0.26893973 0.00000000 1.0
O O25 1 0.00000000 0.73106027 0.00000000 1.0
O O26 1 0.73106027 0.50000000 0.50000000 1.0
O O27 1 0.76893973 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76893973 1.0
O O29 1 0.50000000 0.00000000 0.23106027 1.0
O O30 1 0.50000000 0.76893973 0.00000000 1.0
O O31 1 0.50000000 0.23106027 0.00000000 1.0
O O32 1 0.23106027 0.00000000 0.50000000 1.0
O O33 1 0.26893973 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26893973 1.0
O O35 1 0.50000000 0.50000000 0.73106027 1.0
O O36 1 0.50000000 0.26893973 0.50000000 1.0
O O37 1 0.50000000 0.73106027 0.50000000 1.0
O O38 1 0.23106027 0.50000000 0.00000000 1.0
O O39 1 0.26893973 0.50000000 0.50000000 1.0
| [
[
5.17534459487473,
3.6595212580130667,
8.963959785
],
[
1.7251148649582435,
1.2198404193376893,
2.9879865950000006
],
[
0,
0,
0
],
[
3.4502297299164866,
2.4396808386753777,
5.97597319
],
[
2.6530187169599553,
3.5671074652716968,
4.59516321... | [
[
5.17534459487473,
0,
2.9879865950000006
],
[
1.7251148649582433,
4.879361677350755,
2.987986595
],
[
0,
0,
5.9759731899999995
]
] | [
56,
38,
20,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.999438 | 3.1999 | 0.041779 | 216 | 216 | [
"Ba",
"Ca",
"O",
"Sr",
"W"
] |
mp-1114712 | mp-1114712 | Rb3CrF6 | # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51075074
_cell_length_b 6.51075074
_cell_length_c 6.51075074
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CrF6
_chemical_formula_sum 'Rb3 Cr1 F6'
_cell_volume 195.15433797
_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.78835900 0.21164100 0.21164100 1
F F5 1 0.21164100 0.78835900 0.78835900 1
F F6 1 0.21164100 0.78835900 0.21164100 1
F F7 1 0.78835900 0.21164100 0.78835900 1
F F8 1 0.21164100 0.21164100 0.78835900 1
F F9 1 0.78835900 0.78835900 0.21164100 1
| # generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20759200
_cell_length_b 9.20759200
_cell_length_c 9.20759200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CrF6
_chemical_formula_sum 'Rb12 Cr4 F24'
_cell_volume 780.61735132
_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 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.21164100 0.00000000 1.0
F F17 1 0.00000000 0.78835900 0.00000000 1.0
F F18 1 0.00000000 0.50000000 0.71164100 1.0
F F19 1 0.00000000 0.50000000 0.28835900 1.0
F F20 1 0.71164100 0.50000000 0.00000000 1.0
F F21 1 0.78835900 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.71164100 0.50000000 1.0
F F23 1 0.00000000 0.28835900 0.50000000 1.0
F F24 1 0.00000000 0.00000000 0.21164100 1.0
F F25 1 0.00000000 0.00000000 0.78835900 1.0
F F26 1 0.71164100 0.00000000 0.50000000 1.0
F F27 1 0.78835900 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.21164100 0.50000000 1.0
F F29 1 0.50000000 0.78835900 0.50000000 1.0
F F30 1 0.50000000 0.50000000 0.21164100 1.0
F F31 1 0.50000000 0.50000000 0.78835900 1.0
F F32 1 0.21164100 0.50000000 0.50000000 1.0
F F33 1 0.28835900 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.71164100 0.00000000 1.0
F F35 1 0.50000000 0.28835900 0.00000000 1.0
F F36 1 0.50000000 0.00000000 0.71164100 1.0
F F37 1 0.50000000 0.00000000 0.28835900 1.0
F F38 1 0.21164100 0.00000000 0.00000000 1.0
F F39 1 0.28835900 0.50000000 0.00000000 1.0
| [
[
5.63847553854833,
3.9870042888619963,
9.766126109999998
],
[
1.8794918461827752,
1.3290014296206671,
3.2553753699999994
],
[
3.758983692365553,
2.658002859241331,
6.51075074
],
[
0,
0,
0
],
[
2.675046913818715,
4.190920952217272,
4.633317... | [
[
5.638475538548332,
0,
3.2553753700000008
],
[
1.8794918461827763,
5.3160057184826615,
3.2553753700000003
],
[
0,
0,
6.510750739999999
]
] | [
37,
37,
37,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.07487 | 4.4365 | 0 | 225 | 225 | [
"Cr",
"F",
"Rb"
] |
mp-562466 | mp-562466 | SrCoO3 | # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92884800
_cell_length_b 5.50023710
_cell_length_c 9.63170449
_cell_angle_alpha 89.64130917
_cell_angle_beta 84.25562479
_cell_angle_gamma 89.90167422
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr4 Co4 O12'
_cell_volume 259.79742685
_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 0.46718000 0.74754000 0.65621800 1
Sr Sr1 1 0.53282000 0.25246000 0.34378200 1
Sr Sr2 1 0.97908300 0.24978300 0.65367800 1
Sr Sr3 1 0.02091700 0.75021700 0.34632200 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.99731400 0.75054000 0.99718100 1
Co Co6 1 0.50000000 0.50000000 0.00000000 1
Co Co7 1 0.00268600 0.24946000 0.00281900 1
O O8 1 0.80955900 0.99869900 0.10561600 1
O O9 1 0.31438700 0.24562300 0.10360300 1
O O10 1 0.30473400 0.75144700 0.10019900 1
O O11 1 0.51392100 0.75060700 0.39419300 1
O O12 1 0.18585900 0.49990100 0.89685200 1
O O13 1 0.69526600 0.24855300 0.89980100 1
O O14 1 0.81414100 0.50009900 0.10314800 1
O O15 1 0.48607900 0.24939300 0.60580700 1
O O16 1 0.19044100 0.00130100 0.89438400 1
O O17 1 0.68561300 0.75437700 0.89639700 1
O O18 1 0.97901600 0.74313000 0.60482400 1
O O19 1 0.02098400 0.25687000 0.39517600 1
| # generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92884800
_cell_length_b 5.50023710
_cell_length_c 9.63170449
_cell_angle_alpha 89.64130917
_cell_angle_beta 84.25562479
_cell_angle_gamma 89.90167422
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr4 Co4 O12'
_cell_volume 259.79742700
_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 0.46718000 0.74754000 0.65621800 1.0
Sr Sr1 1 0.53282000 0.25246000 0.34378200 1.0
Sr Sr2 1 0.97908300 0.24978300 0.65367800 1.0
Sr Sr3 1 0.02091700 0.75021700 0.34632200 1.0
Co Co4 1 0.50000000 0.00000000 0.00000000 1.0
Co Co5 1 0.99731400 0.75054000 0.99718100 1.0
Co Co6 1 0.50000000 0.50000000 0.00000000 1.0
Co Co7 1 0.00268600 0.24946000 0.00281900 1.0
O O8 1 0.80955900 0.99869900 0.10561600 1.0
O O9 1 0.31438700 0.24562300 0.10360300 1.0
O O10 1 0.30473400 0.75144700 0.10019900 1.0
O O11 1 0.51392100 0.75060700 0.39419300 1.0
O O12 1 0.18585900 0.49990100 0.89685200 1.0
O O13 1 0.69526600 0.24855300 0.89980100 1.0
O O14 1 0.81414100 0.50009900 0.10314800 1.0
O O15 1 0.48607900 0.24939300 0.60580700 1.0
O O16 1 0.19044100 0.00130100 0.89438400 1.0
O O17 1 0.68561300 0.75437700 0.89639700 1.0
O O18 1 0.97901600 0.74313000 0.60482400 1.0
O O19 1 0.02098400 0.25687000 0.39517600 1.0
| [
[
2.2955983574999688,
4.11156420547211,
6.576712026395364
],
[
2.6145215092896463,
1.3885618151717487,
3.5827558597559244
],
[
4.803022446082775,
1.3738379778144851,
6.7876454316544335
],
[
0.10709742070684171,
4.1262880428293744,
3.3718224544968556
],
... | [
[
4.904097045655373,
0,
0.493330288851441
],
[
0.006022821134242855,
5.500126020643859,
0.0344331072998472
],
[
0,
0,
9.63170449
]
] | [
38,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.932052 | 0 | 0.073374 | 2 | 2 | [
"Co",
"O",
"Sr"
] |
mp-1103791 | mp-1103791 | Ho2MgSe4 | # generated using pymatgen
data_Ho2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25172259
_cell_length_b 8.25172259
_cell_length_c 8.25172259
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgSe4
_chemical_formula_sum 'Ho4 Mg2 Se8'
_cell_volume 397.30026976
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.12500000 0.62500000 0.62500000 1
Ho Ho1 1 0.62500000 0.12500000 0.62500000 1
Ho Ho2 1 0.62500000 0.62500000 0.12500000 1
Ho Ho3 1 0.62500000 0.62500000 0.62500000 1
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.86022200 0.37992600 0.37992600 1
Se Se7 1 0.37992600 0.86022200 0.37992600 1
Se Se8 1 0.37992600 0.37992600 0.86022200 1
Se Se9 1 0.37992600 0.37992600 0.37992600 1
Se Se10 1 0.38977800 0.87007400 0.87007400 1
Se Se11 1 0.87007400 0.38977800 0.87007400 1
Se Se12 1 0.87007400 0.87007400 0.38977800 1
Se Se13 1 0.87007400 0.87007400 0.87007400 1
| # generated using pymatgen
data_Ho2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66969800
_cell_length_b 11.66969800
_cell_length_c 11.66969800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgSe4
_chemical_formula_sum 'Ho16 Mg8 Se32'
_cell_volume 1589.20107893
_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
Ho Ho0 1 0.37500000 0.62500000 0.87500000 1.0
Ho Ho1 1 0.37500000 0.37500000 0.12500000 1.0
Ho Ho2 1 0.12500000 0.87500000 0.87500000 1.0
Ho Ho3 1 0.12500000 0.12500000 0.12500000 1.0
Ho Ho4 1 0.37500000 0.12500000 0.37500000 1.0
Ho Ho5 1 0.37500000 0.87500000 0.62500000 1.0
Ho Ho6 1 0.12500000 0.37500000 0.37500000 1.0
Ho Ho7 1 0.12500000 0.62500000 0.62500000 1.0
Ho Ho8 1 0.87500000 0.62500000 0.37500000 1.0
Ho Ho9 1 0.87500000 0.37500000 0.62500000 1.0
Ho Ho10 1 0.62500000 0.87500000 0.37500000 1.0
Ho Ho11 1 0.62500000 0.12500000 0.62500000 1.0
Ho Ho12 1 0.87500000 0.12500000 0.87500000 1.0
Ho Ho13 1 0.87500000 0.87500000 0.12500000 1.0
Ho Ho14 1 0.62500000 0.37500000 0.87500000 1.0
Ho Ho15 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg16 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg17 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg18 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg19 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg20 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg21 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg22 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg23 1 0.00000000 0.50000000 0.00000000 1.0
Se Se24 1 0.12007400 0.87992600 0.12007400 1.0
Se Se25 1 0.12007400 0.12007400 0.87992600 1.0
Se Se26 1 0.37992600 0.62007400 0.12007400 1.0
Se Se27 1 0.37992600 0.37992600 0.87992600 1.0
Se Se28 1 0.12992600 0.37007400 0.12992600 1.0
Se Se29 1 0.12992600 0.12992600 0.37007400 1.0
Se Se30 1 0.37007400 0.12992600 0.12992600 1.0
Se Se31 1 0.37007400 0.37007400 0.37007400 1.0
Se Se32 1 0.12007400 0.37992600 0.62007400 1.0
Se Se33 1 0.12007400 0.62007400 0.37992600 1.0
Se Se34 1 0.37992600 0.12007400 0.62007400 1.0
Se Se35 1 0.37992600 0.87992600 0.37992600 1.0
Se Se36 1 0.12992600 0.87007400 0.62992600 1.0
Se Se37 1 0.12992600 0.62992600 0.87007400 1.0
Se Se38 1 0.37007400 0.62992600 0.62992600 1.0
Se Se39 1 0.37007400 0.87007400 0.87007400 1.0
Se Se40 1 0.62007400 0.87992600 0.62007400 1.0
Se Se41 1 0.62007400 0.12007400 0.37992600 1.0
Se Se42 1 0.87992600 0.62007400 0.62007400 1.0
Se Se43 1 0.87992600 0.37992600 0.37992600 1.0
Se Se44 1 0.62992600 0.37007400 0.62992600 1.0
Se Se45 1 0.62992600 0.12992600 0.87007400 1.0
Se Se46 1 0.87007400 0.12992600 0.62992600 1.0
Se Se47 1 0.87007400 0.37007400 0.87007400 1.0
Se Se48 1 0.62007400 0.37992600 0.12007400 1.0
Se Se49 1 0.62007400 0.62007400 0.87992600 1.0
Se Se50 1 0.87992600 0.12007400 0.12007400 1.0
Se Se51 1 0.87992600 0.87992600 0.87992600 1.0
Se Se52 1 0.62992600 0.87007400 0.12992600 1.0
Se Se53 1 0.62992600 0.62992600 0.37007400 1.0
Se Se54 1 0.87007400 0.62992600 0.12992600 1.0
Se Se55 1 0.87007400 0.87007400 0.37007400 1.0
| [
[
3.5731006939609617,
2.5265637305621547,
10.314653237499998
],
[
3.5731006939609617,
2.5265637305621547,
6.188791942499998
],
[
4.7641342586146145,
5.895315371311694,
8.251722589999998
],
[
7.146201387921922,
2.5265637305621538,
8.251722589999996
],
[... | [
[
7.146201387921924,
0,
4.125861294999999
],
[
2.382067129307307,
6.737503281499081,
4.125861294999999
],
[
0,
0,
8.25172259
]
] | [
67,
67,
67,
67,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.961136 | 1.3296 | 0.008717 | 227 | 227 | [
"Ho",
"Mg",
"Se"
] |
mp-1219448 | mp-1219448 | Sm4GdS5 | # generated using pymatgen
data_Sm4GdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84397840
_cell_length_b 10.84397840
_cell_length_c 10.84397840
_cell_angle_alpha 157.87609833
_cell_angle_beta 149.27644270
_cell_angle_gamma 38.18545171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4GdS5
_chemical_formula_sum 'Sm4 Gd1 S5'
_cell_volume 244.99891274
_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 0.60058500 0.60058500 0.00000000 1
Sm Sm1 1 0.19970700 0.19970700 0.00000000 1
Sm Sm2 1 0.80029300 0.80029300 0.00000000 1
Sm Sm3 1 0.39941500 0.39941500 0.00000000 1
Gd Gd4 1 0.00000000 0.00000000 0.00000000 1
S S5 1 0.90283600 0.40283600 0.50000000 1
S S6 1 0.70005000 0.20005000 0.50000000 1
S S7 1 0.29995000 0.79995000 0.50000000 1
S S8 1 0.50000000 0.00000000 0.50000000 1
S S9 1 0.09716400 0.59716400 0.50000000 1
| # generated using pymatgen
data_Sm4GdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16127400
_cell_length_b 5.74542000
_cell_length_c 20.49491200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4GdS5
_chemical_formula_sum 'Sm8 Gd2 S10'
_cell_volume 489.99782538
_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 0.00000000 0.00000000 0.39941500 1.0
Sm Sm1 1 0.50000000 0.50000000 0.30029300 1.0
Sm Sm2 1 0.00000000 0.00000000 0.19970700 1.0
Sm Sm3 1 0.50000000 0.50000000 0.10058500 1.0
Sm Sm4 1 0.50000000 0.50000000 0.89941500 1.0
Sm Sm5 1 0.00000000 0.00000000 0.80029300 1.0
Sm Sm6 1 0.50000000 0.50000000 0.69970700 1.0
Sm Sm7 1 0.00000000 0.00000000 0.60058500 1.0
Gd Gd8 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd9 1 0.50000000 0.50000000 0.50000000 1.0
S S10 1 0.50000000 0.00000000 0.09716400 1.0
S S11 1 0.50000000 0.00000000 0.29995000 1.0
S S12 1 0.00000000 0.50000000 0.20005000 1.0
S S13 1 0.00000000 0.50000000 0.00000000 1.0
S S14 1 0.00000000 0.50000000 0.40283600 1.0
S S15 1 0.00000000 0.50000000 0.59716400 1.0
S S16 1 0.00000000 0.50000000 0.79995000 1.0
S S17 1 0.50000000 0.00000000 0.70005000 1.0
S S18 1 0.50000000 0.00000000 0.50000000 1.0
S S19 1 0.50000000 0.00000000 0.90283600 1.0
| [
[
1.5123436413835947,
2.209624796256287,
7.7356684387865755
],
[
3.030226781151937,
4.427343132006391,
4.655693124308865
],
[
0.7561699274934426,
1.1048096320517613,
3.867824535645255
],
[
2.274053067261786,
3.3225279678018653,
0.7878492211675455
],
[
... | [
[
4.0839587699484765,
0,
-0.7984247415385862
],
[
-0.2975620613030957,
5.532152764058153,
-1.522035998507293
],
[
0,
0,
10.843978400000001
]
] | [
62,
62,
62,
62,
64,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.244096 | 0 | 0.04186 | 71 | 71 | [
"Gd",
"S",
"Sm"
] |
mp-637771 | mp-637771 | ZrInNi4 | # generated using pymatgen
data_ZrInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85746438
_cell_length_b 4.85746438
_cell_length_c 4.85746438
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInNi4
_chemical_formula_sum 'Zr1 In1 Ni4'
_cell_volume 81.04269506
_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.25000000 0.25000000 1
Ni Ni2 1 0.12511200 0.62496300 0.62496300 1
Ni Ni3 1 0.62496300 0.62496300 0.62496300 1
Ni Ni4 1 0.62496300 0.12511200 0.62496300 1
Ni Ni5 1 0.62496300 0.62496300 0.12511200 1
| # generated using pymatgen
data_ZrInNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86949200
_cell_length_b 6.86949200
_cell_length_c 6.86949200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrInNi4
_chemical_formula_sum 'Zr4 In4 Ni16'
_cell_volume 324.17078094
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.75000000 0.25000000 0.25000000 1.0
In In5 1 0.75000000 0.75000000 0.75000000 1.0
In In6 1 0.25000000 0.25000000 0.75000000 1.0
In In7 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.87503733 0.12496267 0.62496267 1.0
Ni Ni9 1 0.62496267 0.87503733 0.12496267 1.0
Ni Ni10 1 0.87503733 0.87503733 0.37503733 1.0
Ni Ni11 1 0.62496267 0.12496267 0.87503733 1.0
Ni Ni12 1 0.87503733 0.62496267 0.12496267 1.0
Ni Ni13 1 0.62496267 0.37503733 0.62496267 1.0
Ni Ni14 1 0.87503733 0.37503733 0.87503733 1.0
Ni Ni15 1 0.62496267 0.62496267 0.37503733 1.0
Ni Ni16 1 0.37503733 0.12496267 0.12496267 1.0
Ni Ni17 1 0.12496267 0.87503733 0.62496267 1.0
Ni Ni18 1 0.37503733 0.87503733 0.87503733 1.0
Ni Ni19 1 0.12496267 0.12496267 0.37503733 1.0
Ni Ni20 1 0.37503733 0.62496267 0.62496267 1.0
Ni Ni21 1 0.12496267 0.37503733 0.12496267 1.0
Ni Ni22 1 0.37503733 0.37503733 0.37503733 1.0
Ni Ni23 1 0.12496267 0.62496267 0.87503733 1.0
| [
[
0,
0,
0
],
[
4.206687551058027,
2.974577293686163,
7.286196569999999
],
[
2.1035555121357508,
1.487435392656236,
6.071468593903689
],
[
4.206272491219657,
1.487435392656236,
4.857464379999999
],
[
2.10355551213575,
1.487435392656236,
3.64... | [
[
4.206687551058028,
0,
2.4287321899999994
],
[
1.4022291836860086,
3.9661030582482173,
2.4287321899999994
],
[
0,
0,
4.85746438
]
] | [
40,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.367445 | 0 | 0 | 216 | 216 | [
"Zr",
"In",
"Ni"
] |
mp-6919 | mp-6919 | ScSnAu | # generated using pymatgen
data_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59628649
_cell_length_b 4.59628649
_cell_length_c 7.19482500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnAu
_chemical_formula_sum 'Sc2 Sn2 Au2'
_cell_volume 131.63307202
_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 0.96816000 1
Sc Sc1 1 0.00000000 0.00000000 0.46816000 1
Sn Sn2 1 0.66666700 0.33333300 0.19922000 1
Sn Sn3 1 0.33333300 0.66666700 0.69922000 1
Au Au4 1 0.66666700 0.33333300 0.80751900 1
Au Au5 1 0.33333300 0.66666700 0.30751900 1
| # generated using pymatgen
data_ScSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59628649
_cell_length_b 4.59628649
_cell_length_c 7.19482500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScSnAu
_chemical_formula_sum 'Sc2 Sn2 Au2'
_cell_volume 131.63308153
_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 0.96816000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.46816000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.19922000 1.0
Sn Sn3 1 0.33333333 0.66666667 0.69922000 1.0
Au Au4 1 0.66666667 0.33333333 0.80751900 1.0
Au Au5 1 0.33333333 0.66666667 0.30751900 1.0
| [
[
0,
0,
0.22908322799999983
],
[
0,
0,
3.826495728
],
[
-5.732716157692181e-16,
2.653667335730823,
5.761471963500001
],
[
2.2981430021923996,
1.3268336678654116,
2.1640594635000014
],
[
-5.732716157692181e-16,
2.653667335730823,
1.384867110... | [
[
4.596286004384799,
0,
1.3020218571278545e-15
],
[
-2.298143002192399,
3.9805010035962334,
2.814413768971361e-16
],
[
0,
0,
7.194825
]
] | [
21,
21,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.691754 | 0 | 0.069078 | 186 | 186 | [
"Sc",
"Sn",
"Au"
] |
mp-570031 | mp-570031 | Sr(CrAs)2 | # generated using pymatgen
data_Sr(CrAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78295125
_cell_length_b 6.78295125
_cell_length_c 6.78295125
_cell_angle_alpha 144.77923128
_cell_angle_beta 144.77923128
_cell_angle_gamma 50.66364217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CrAs)2
_chemical_formula_sum 'Sr1 Cr2 As2'
_cell_volume 103.27216043
_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 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.75000000 0.25000000 0.50000000 1
Cr Cr2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.35844700 0.35844700 0.00000000 1
As As4 1 0.64155300 0.64155300 0.00000000 1
| # generated using pymatgen
data_Sr(CrAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10426400
_cell_length_b 4.10426400
_cell_length_c 12.26147400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(CrAs)2
_chemical_formula_sum 'Sr2 Cr4 As4'
_cell_volume 206.54432095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.75000000 1.0
Cr Cr3 1 0.00000000 0.50000000 0.75000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.00000000 0.00000000 0.64155300 1.0
As As7 1 0.50000000 0.50000000 0.85844700 1.0
As As8 1 0.50000000 0.50000000 0.14155300 1.0
As As9 1 0.00000000 0.00000000 0.35844700 1.0
| [
[
0,
0,
0
],
[
2.835405150274975,
0.9730036787351821,
2.149760745954359
],
[
0.6823731346124913,
2.919011036205547,
2.1497607456695143
],
[
1.2609370728830578,
1.3950809985263593,
3.9724791068168526
],
[
2.256841212004409,
2.4969337164143695,
... | [
[
3.911921158106216,
0,
-1.2417148789032186
],
[
-0.3941428732187504,
3.892014714940729,
-1.241714879472908
],
[
0,
0,
6.78295125
]
] | [
38,
24,
24,
33,
33
] | [
1,
1,
1
] | -0.447039 | 0 | 0.059686 | 139 | 139 | [
"As",
"Cr",
"Sr"
] |
mp-1407 | mp-1407 | Rh3Se8 | # generated using pymatgen
data_Rh3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06034644
_cell_length_b 6.06034644
_cell_length_c 6.06034630
_cell_angle_alpha 90.88936845
_cell_angle_beta 90.88936845
_cell_angle_gamma 90.88937255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh3Se8
_chemical_formula_sum 'Rh3 Se8'
_cell_volume 222.50189417
_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
Rh Rh0 1 0.00000000 0.50000000 0.50000000 1
Rh Rh1 1 0.50000000 0.00000000 0.50000000 1
Rh Rh2 1 0.50000000 0.50000000 0.00000000 1
Se Se3 1 0.38347400 0.88163700 0.11245700 1
Se Se4 1 0.11245700 0.38347400 0.88163700 1
Se Se5 1 0.88163700 0.11245700 0.38347400 1
Se Se6 1 0.61652600 0.11836300 0.88754300 1
Se Se7 1 0.88754300 0.61652600 0.11836300 1
Se Se8 1 0.11836300 0.88754300 0.61652600 1
Se Se9 1 0.62123500 0.62123500 0.62123500 1
Se Se10 1 0.37876500 0.37876500 0.37876500 1
| # generated using pymatgen
data_Rh3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63688379
_cell_length_b 8.63688379
_cell_length_c 10.33261362
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rh3Se8
_chemical_formula_sum 'Rh9 Se24'
_cell_volume 667.50569272
_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
Rh Rh0 1 0.66666667 0.83333333 0.33333333 1.0
Rh Rh1 1 0.16666667 0.83333333 0.33333333 1.0
Rh Rh2 1 0.16666667 0.33333333 0.33333333 1.0
Rh Rh3 1 0.33333333 0.16666667 0.66666667 1.0
Rh Rh4 1 0.83333333 0.16666667 0.66666667 1.0
Rh Rh5 1 0.83333333 0.66666667 0.66666667 1.0
Rh Rh6 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.00000000 1.0
Se Se9 1 0.92428467 0.34673233 0.45918933 1.0
Se Se10 1 0.65326767 0.57755233 0.45918933 1.0
Se Se11 1 0.42244767 0.07571533 0.45918933 1.0
Se Se12 1 0.07571533 0.65326767 0.54081067 1.0
Se Se13 1 0.34673233 0.42244767 0.54081067 1.0
Se Se14 1 0.57755233 0.92428467 0.54081067 1.0
Se Se15 1 0.00000000 0.00000000 0.62123500 1.0
Se Se16 1 0.00000000 0.00000000 0.37876500 1.0
Se Se17 1 0.59095133 0.68006567 0.79252267 1.0
Se Se18 1 0.31993433 0.91088567 0.79252267 1.0
Se Se19 1 0.08911433 0.40904867 0.79252267 1.0
Se Se20 1 0.74238200 0.98660100 0.87414400 1.0
Se Se21 1 0.01339900 0.75578100 0.87414400 1.0
Se Se22 1 0.24421900 0.25761800 0.87414400 1.0
Se Se23 1 0.66666667 0.33333333 0.95456833 1.0
Se Se24 1 0.66666667 0.33333333 0.71209833 1.0
Se Se25 1 0.25761800 0.01339900 0.12585600 1.0
Se Se26 1 0.98660100 0.24421900 0.12585600 1.0
Se Se27 1 0.75578100 0.74238200 0.12585600 1.0
Se Se28 1 0.40904867 0.31993433 0.20747733 1.0
Se Se29 1 0.68006567 0.08911433 0.20747733 1.0
Se Se30 1 0.91088567 0.59095133 0.20747733 1.0
Se Se31 1 0.33333333 0.66666667 0.28790167 1.0
Se Se32 1 0.33333333 0.66666667 0.04543167 1.0
| [
[
2.9342687468284843,
6.058863137303064,
2.8890720639179253
],
[
-0.04776971387197029,
3.029431568651532,
2.9831394546393084
],
[
2.982038460700455,
3.029431568651532,
5.966278909278617
],
[
0.6583318287045711,
3.735446654588908,
5.309688845441054
],
[... | [
[
6.05961634914485,
0,
-0.09406739072138315
],
[
-0.09553942774394059,
6.058863137303064,
-0.09406739072138315
],
[
0,
0,
6.0603463
]
] | [
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.726292 | 0 | 0 | 148 | 148 | [
"Rh",
"Se"
] |
mp-1219582 | mp-1219582 | RbAlNiF6 | # generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15251844
_cell_length_b 7.15251844
_cell_length_c 7.15251844
_cell_angle_alpha 120.30071011
_cell_angle_beta 119.52020841
_cell_angle_gamma 90.15648464
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlNiF6
_chemical_formula_sum 'Rb2 Al2 Ni2 F12'
_cell_volume 259.07319782
_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 0.62119300 0.87119300 0.75000000 1
Rb Rb1 1 0.37880700 0.12880700 0.25000000 1
Al Al2 1 0.00000000 0.50000000 0.00000000 1
Al Al3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.04875600 0.79875600 0.25000000 1
F F7 1 0.66387500 0.41387500 0.25000000 1
F F8 1 0.05773600 0.83796800 0.64056600 1
F F9 1 0.69740300 0.41717000 0.85943400 1
F F10 1 0.69740300 0.83796800 0.28023200 1
F F11 1 0.05773600 0.41717000 0.21976800 1
F F12 1 0.95124400 0.20124400 0.75000000 1
F F13 1 0.33612500 0.58612500 0.75000000 1
F F14 1 0.94226400 0.16203200 0.35943400 1
F F15 1 0.30259700 0.58283000 0.14056600 1
F F16 1 0.30259700 0.16203200 0.71976800 1
F F17 1 0.94226400 0.58283000 0.78023200 1
| # generated using pymatgen
data_RbAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11998400
_cell_length_b 7.20432600
_cell_length_c 10.10136599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAlNiF6
_chemical_formula_sum 'Rb4 Al4 Ni4 F24'
_cell_volume 518.14639483
_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 0.75000000 0.12880700 1.0
Rb Rb1 1 0.00000000 0.25000000 0.87119300 1.0
Rb Rb2 1 0.50000000 0.25000000 0.62880700 1.0
Rb Rb3 1 0.50000000 0.75000000 0.37119300 1.0
Al Al4 1 0.25000000 0.25000000 0.25000000 1.0
Al Al5 1 0.75000000 0.25000000 0.25000000 1.0
Al Al6 1 0.75000000 0.75000000 0.75000000 1.0
Al Al7 1 0.25000000 0.75000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.50000000 1.0
F F12 1 0.00000000 0.25000000 0.20124400 1.0
F F13 1 0.50000000 0.75000000 0.08612500 1.0
F F14 1 0.78960100 0.43016700 0.37243100 1.0
F F15 1 0.71039900 0.56983300 0.87243100 1.0
F F16 1 0.28960100 0.56983300 0.87243100 1.0
F F17 1 0.21039900 0.43016700 0.37243100 1.0
F F18 1 0.00000000 0.75000000 0.79875600 1.0
F F19 1 0.50000000 0.25000000 0.91387500 1.0
F F20 1 0.21039900 0.56983300 0.62756900 1.0
F F21 1 0.28960100 0.43016700 0.12756900 1.0
F F22 1 0.71039900 0.43016700 0.12756900 1.0
F F23 1 0.78960100 0.56983300 0.62756900 1.0
F F24 1 0.50000000 0.75000000 0.70124400 1.0
F F25 1 0.00000000 0.25000000 0.58612500 1.0
F F26 1 0.28960100 0.93016700 0.87243100 1.0
F F27 1 0.21039900 0.06983300 0.37243100 1.0
F F28 1 0.78960100 0.06983300 0.37243100 1.0
F F29 1 0.71039900 0.93016700 0.87243100 1.0
F F30 1 0.50000000 0.25000000 0.29875600 1.0
F F31 1 0.00000000 0.75000000 0.41387500 1.0
F F32 1 0.71039900 0.06983300 0.12756900 1.0
F F33 1 0.78960100 0.93016700 0.62756900 1.0
F F34 1 0.21039900 0.93016700 0.62756900 1.0
F F35 1 0.28960100 0.06983300 0.12756900 1.0
| [
[
7.209734281816001,
5.154557154489287,
8.893904638612133
],
[
1.0477714473733069,
0.7108457775416221,
5.326676606374604
],
[
1.0410489287089848,
2.9327014660154545,
1.7621320177273014
],
[
4.128752864594653,
2.9327014660154545,
3.5340314027779938
],
[... | [
[
6.175407871771337,
0,
3.5437987701013856
],
[
2.0820978574179696,
5.865402932030909,
3.5242640354546024
],
[
0,
0,
7.152518439430749
]
] | [
37,
37,
13,
13,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.223603 | 5.4953 | 0 | 74 | 74 | [
"Al",
"F",
"Ni",
"Rb"
] |
mp-20333 | mp-20333 | PrMnSi | # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98453700
_cell_length_b 3.98453700
_cell_length_c 7.64727300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnSi
_chemical_formula_sum 'Pr2 Mn2 Si2'
_cell_volume 121.41219824
_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 0.00000000 0.50000000 0.32477800 1
Pr Pr1 1 0.50000000 0.00000000 0.67522200 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.82046700 1
Si Si5 1 0.50000000 0.00000000 0.17953300 1
| # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98453700
_cell_length_b 3.98453700
_cell_length_c 7.64727300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrMnSi
_chemical_formula_sum 'Pr2 Mn2 Si2'
_cell_volume 121.41219824
_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 0.00000000 0.50000000 0.32477800 1.0
Pr Pr1 1 0.50000000 0.00000000 0.67522200 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.82046700 1.0
Si Si5 1 0.50000000 0.00000000 0.17953300 1.0
| [
[
-1.2199126207835494e-16,
1.9922685,
2.483666030394
],
[
1.9922685,
0,
5.1636069696060005
],
[
0,
0,
0
],
[
1.9922684999999998,
1.9922685,
2.4398252415670987e-16
],
[
-1.2199126207835494e-16,
1.9922685,
6.274335136491
],
[
1.992268... | [
[
3.984537,
0,
2.4398252415670987e-16
],
[
-2.4398252415670987e-16,
3.984537,
2.4398252415670987e-16
],
[
0,
0,
7.647273
]
] | [
59,
59,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.463499 | 0 | 0.007102 | 129 | 129 | [
"Mn",
"Pr",
"Si"
] |
mp-1218974 | mp-1218974 | SmNiSb | # generated using pymatgen
data_SmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10855900
_cell_length_b 4.34078918
_cell_length_c 4.34253333
_cell_angle_alpha 119.99243255
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNiSb
_chemical_formula_sum 'Sm1 Ni1 Sb1'
_cell_volume 67.07568647
_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 0.00007000 0.00007700 1
Ni Ni1 1 0.50000000 0.33333000 0.66672100 1
Sb Sb2 1 0.50000000 0.66650000 0.33320200 1
| # generated using pymatgen
data_SmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34147365
_cell_length_b 4.34147365
_cell_length_c 4.10855900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNiSb
_chemical_formula_sum 'Sm1 Ni1 Sb1'
_cell_volume 67.06477906
_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 0.33333333 0.66666667 0.00000000 1.0
Ni Ni1 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb2 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
4.108559,
0.00002631891637049292,
0.00031916082917813525
],
[
2.0542795,
1.2532817319282339,
2.171660374799996
],
[
2.0542795,
2.506696311720053,
0.0005157136748355205
]
] | [
[
4.108559,
0,
2.515766814229025e-16
],
[
-2.3022411921536455e-16,
3.7598451957847034,
-2.169335107570925
],
[
0,
0,
4.342158115985456
]
] | [
62,
28,
51
] | [
1,
1,
1
] | -0.874648 | 0 | 0.015086 | 187 | 187 | [
"Ni",
"Sb",
"Sm"
] |
mp-568018 | mp-568018 | RbSb2 | # generated using pymatgen
data_RbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40835498
_cell_length_b 7.40835498
_cell_length_c 8.72431741
_cell_angle_alpha 76.46227721
_cell_angle_beta 76.46227721
_cell_angle_gamma 33.24576387
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSb2
_chemical_formula_sum 'Rb2 Sb4'
_cell_volume 254.55214259
_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 0.16470900 0.16470900 0.30222700 1
Rb Rb1 1 0.83529100 0.83529100 0.69777300 1
Sb Sb2 1 0.43471100 0.43471100 0.31364300 1
Sb Sb3 1 0.09523300 0.09523300 0.89249500 1
Sb Sb4 1 0.90476700 0.90476700 0.10750500 1
Sb Sb5 1 0.56528900 0.56528900 0.68635700 1
| # generated using pymatgen
data_RbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.19749600
_cell_length_b 4.23863200
_cell_length_c 8.72431741
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.14017344
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSb2
_chemical_formula_sum 'Rb4 Sb8'
_cell_volume 509.10428569
_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 0.66470900 0.50000000 0.69777300 1.0
Rb Rb1 1 0.83529100 0.00000000 0.30222700 1.0
Rb Rb2 1 0.16470900 0.00000000 0.69777300 1.0
Rb Rb3 1 0.33529100 0.50000000 0.30222700 1.0
Sb Sb4 1 0.93471100 0.50000000 0.68635700 1.0
Sb Sb5 1 0.59523300 0.50000000 0.10750500 1.0
Sb Sb6 1 0.90476700 0.00000000 0.89249500 1.0
Sb Sb7 1 0.56528900 0.00000000 0.31364300 1.0
Sb Sb8 1 0.43471100 0.00000000 0.68635700 1.0
Sb Sb9 1 0.09523300 0.00000000 0.10750500 1.0
Sb Sb10 1 0.40476700 0.50000000 0.89249500 1.0
Sb Sb11 1 0.06528900 0.50000000 0.31364300 1.0
| [
[
2.1193160005659597,
4.616060355362242,
1.4738086549810625
],
[
9.56837331961735e-16,
2.26760242616521,
5.51632021000728
],
[
2.1193160005659593,
0.8988549186862914,
2.509874213594099
],
[
2.11931600056596,
5.572559066181044,
6.382525077240482
],
[
... | [
[
4.238632001131918,
0,
2.5954135564748715e-16
],
[
-2.1193160005659575,
6.883662781527452,
-1.734188545011659
],
[
0,
0,
8.72431741
]
] | [
37,
37,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.4091 | 0.3129 | 0 | 12 | 12 | [
"Rb",
"Sb"
] |
mp-1212836 | mp-1212836 | DySbIr | # generated using pymatgen
data_DySbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50191200
_cell_length_b 7.17284400
_cell_length_c 7.96346200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySbIr
_chemical_formula_sum 'Dy4 Sb4 Ir4'
_cell_volume 257.15223254
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.51419900 0.18892000 1
Dy Dy1 1 0.75000000 0.48580100 0.81108000 1
Dy Dy2 1 0.75000000 0.98580100 0.68892000 1
Dy Dy3 1 0.25000000 0.01419900 0.31108000 1
Sb Sb4 1 0.25000000 0.67448400 0.58625000 1
Sb Sb5 1 0.75000000 0.32551600 0.41375000 1
Sb Sb6 1 0.75000000 0.82551600 0.08625000 1
Sb Sb7 1 0.25000000 0.17448400 0.91375000 1
Ir Ir8 1 0.25000000 0.78809300 0.90781200 1
Ir Ir9 1 0.75000000 0.21190700 0.09218800 1
Ir Ir10 1 0.75000000 0.71190700 0.40781200 1
Ir Ir11 1 0.25000000 0.28809300 0.59218800 1
| # generated using pymatgen
data_DySbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50191200
_cell_length_b 7.17284400
_cell_length_c 7.96346200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySbIr
_chemical_formula_sum 'Dy4 Sb4 Ir4'
_cell_volume 257.15223254
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.51419900 0.81108000 1.0
Dy Dy1 1 0.75000000 0.48580100 0.18892000 1.0
Dy Dy2 1 0.75000000 0.98580100 0.31108000 1.0
Dy Dy3 1 0.25000000 0.01419900 0.68892000 1.0
Sb Sb4 1 0.25000000 0.67448400 0.41375000 1.0
Sb Sb5 1 0.75000000 0.32551600 0.58625000 1.0
Sb Sb6 1 0.75000000 0.82551600 0.91375000 1.0
Sb Sb7 1 0.25000000 0.17448400 0.08625000 1.0
Ir Ir8 1 0.25000000 0.78809300 0.09218800 1.0
Ir Ir9 1 0.75000000 0.21190700 0.90781200 1.0
Ir Ir10 1 0.75000000 0.71190700 0.59218800 1.0
Ir Ir11 1 0.25000000 0.28809300 0.40781200 1.0
| [
[
1.1254779999999998,
3.688269211956,
1.5044572410400003
],
[
3.3764339999999997,
3.484574788044,
6.459004758960001
],
[
3.3764339999999993,
7.070996788044001,
5.486188241040001
],
[
1.125478,
0.10184721195600001,
2.47727375896
],
[
1.1254779999999... | [
[
4.501912,
0,
2.7566260604215295e-16
],
[
-4.392100222691649e-16,
7.172844,
4.392100222691649e-16
],
[
0,
0,
7.963462
]
] | [
66,
66,
66,
66,
51,
51,
51,
51,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.898939 | 0 | 0.022332 | 62 | 62 | [
"Dy",
"Ir",
"Sb"
] |
mp-1077593 | mp-1077593 | SmSn2 | # generated using pymatgen
data_SmSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85261133
_cell_length_b 7.85261133
_cell_length_c 4.66665000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.46923577
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSn2
_chemical_formula_sum 'Sm2 Sn4'
_cell_volume 163.11750046
_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 0.14826000 0.85174000 0.00000000 1
Sm Sm1 1 0.85174000 0.14826000 0.00000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Sn Sn3 1 0.00000000 0.00000000 0.50000000 1
Sn Sn4 1 0.32686100 0.67313900 0.50000000 1
Sn Sn5 1 0.67313900 0.32686100 0.50000000 1
| # generated using pymatgen
data_SmSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66127800
_cell_length_b 14.99755001
_cell_length_c 4.66665000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmSn2
_chemical_formula_sum 'Sm4 Sn8'
_cell_volume 326.23500116
_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 0.85174000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.64826000 0.00000000 1.0
Sm Sm2 1 0.50000000 0.35174000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.14826000 0.00000000 1.0
Sn Sn4 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.00000000 0.67313900 0.50000000 1.0
Sn Sn7 1 0.50000000 0.82686100 0.50000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.17313900 0.50000000 1.0
Sn Sn11 1 0.00000000 0.32686100 0.50000000 1.0
| [
[
0.6599411690936033,
4.66665,
2.1233448598733555
],
[
3.791301034424554,
1.4810422036999974e-31,
4.345808681793685
],
[
2.225621101759078,
4.949660721737324e-32,
-0.6917288941664801
],
[
3.7522727815567375e-16,
2.333325,
1.428749496310249e-16
],
[
... | [
[
4.451242203518157,
0,
-1.3834577883329604
],
[
7.504545563113475e-16,
4.66665,
2.857498992620498e-16
],
[
0,
0,
7.85261133
]
] | [
62,
62,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.610048 | 0 | 0 | 65 | 65 | [
"Sm",
"Sn"
] |
mp-1101820 | mp-1101820 | MgTi3H8 | # generated using pymatgen
data_MgTi3H8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46047500
_cell_length_b 4.46047500
_cell_length_c 4.46047500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3H8
_chemical_formula_sum 'Mg1 Ti3 H8'
_cell_volume 88.74488455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1
H H4 1 0.25413800 0.25413800 0.74586200 1
H H5 1 0.25413800 0.74586200 0.25413800 1
H H6 1 0.74586200 0.25413800 0.25413800 1
H H7 1 0.74586200 0.74586200 0.74586200 1
H H8 1 0.74586200 0.74586200 0.25413800 1
H H9 1 0.74586200 0.25413800 0.74586200 1
H H10 1 0.25413800 0.74586200 0.74586200 1
H H11 1 0.25413800 0.25413800 0.25413800 1
| # generated using pymatgen
data_MgTi3H8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46047500
_cell_length_b 4.46047500
_cell_length_c 4.46047500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTi3H8
_chemical_formula_sum 'Mg1 Ti3 H8'
_cell_volume 88.74488455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.50000000 1.0
H H4 1 0.25413800 0.25413800 0.74586200 1.0
H H5 1 0.25413800 0.74586200 0.25413800 1.0
H H6 1 0.74586200 0.25413800 0.25413800 1.0
H H7 1 0.74586200 0.74586200 0.74586200 1.0
H H8 1 0.74586200 0.74586200 0.25413800 1.0
H H9 1 0.74586200 0.25413800 0.74586200 1.0
H H10 1 0.25413800 0.74586200 0.74586200 1.0
H H11 1 0.25413800 0.25413800 0.25413800 1.0
| [
[
0,
0,
0
],
[
2.2302375,
2.2302375,
2.731253215713395e-16
],
[
2.2302375,
0,
2.2302375
],
[
-1.3656266078566975e-16,
2.2302375,
2.2302375
],
[
1.1335761955499999,
1.1335761955499999,
3.32689880445
],
[
1.1335761955499997,
3.326... | [
[
4.460475,
0,
2.731253215713395e-16
],
[
-2.731253215713395e-16,
4.460475,
2.731253215713395e-16
],
[
0,
0,
4.460475
]
] | [
12,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.503312 | 0.1596 | 0.022487 | 221 | 221 | [
"H",
"Mg",
"Ti"
] |
mp-861660 | mp-861660 | LiNdHg2 | # generated using pymatgen
data_LiNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15772171
_cell_length_b 5.15772171
_cell_length_c 5.15772171
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdHg2
_chemical_formula_sum 'Li1 Nd1 Hg2'
_cell_volume 97.01943034
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.00000000 0.00000000 0.00000000 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_LiNdHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29411999
_cell_length_b 7.29411999
_cell_length_c 7.29411999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNdHg2
_chemical_formula_sum 'Li4 Nd4 Hg8'
_cell_volume 388.07772030
_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 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd7 1 0.50000000 0.50000000 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
| [
[
2.977812017673677,
2.105631070795852,
5.15772171
],
[
0,
0,
0
],
[
4.466718026510515,
3.1584466061937784,
7.736582565
],
[
1.4889060088368384,
1.0528155353979265,
2.5788608550000007
]
] | [
[
4.466718026510515,
0,
2.5788608550000003
],
[
1.4889060088368384,
4.211262141591704,
2.5788608550000003
],
[
0,
0,
5.15772171
]
] | [
3,
60,
80,
80
] | [
1,
1,
1
] | -0.457057 | 0 | 0 | 225 | 225 | [
"Li",
"Nd",
"Hg"
] |
mp-1217180 | mp-1217180 | Ti2Te3 | # generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44305878
_cell_length_b 7.44305878
_cell_length_c 7.44305868
_cell_angle_alpha 54.20659218
_cell_angle_beta 54.20659218
_cell_angle_gamma 54.20659760
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Te3
_chemical_formula_sum 'Ti4 Te6'
_cell_volume 252.14311013
_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 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.15977900 0.15977900 0.15977900 1
Ti Ti2 1 0.84022100 0.84022100 0.84022100 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Te Te4 1 0.92324500 0.57429500 0.26434500 1
Te Te5 1 0.26434500 0.92324500 0.57429500 1
Te Te6 1 0.57429500 0.26434500 0.92324500 1
Te Te7 1 0.42570500 0.73565500 0.07675500 1
Te Te8 1 0.73565500 0.07675500 0.42570500 1
Te Te9 1 0.07675500 0.42570500 0.73565500 1
| # generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78205767
_cell_length_b 6.78205767
_cell_length_c 18.98955496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Te3
_chemical_formula_sum 'Ti12 Te18'
_cell_volume 756.42935596
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.16666667 1.0
Ti Ti1 1 0.00000000 0.00000000 0.15977900 1.0
Ti Ti2 1 0.66666667 0.33333333 0.17355433 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti4 1 1.00000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.66666667 0.33333333 0.49311233 1.0
Ti Ti6 1 0.33333333 0.66666667 0.50688767 1.0
Ti Ti7 1 0.66666667 0.33333333 0.33333333 1.0
Ti Ti8 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti9 1 0.33333333 0.66666667 0.82644567 1.0
Ti Ti10 1 0.00000000 0.00000000 0.84022100 1.0
Ti Ti11 1 0.33333333 0.66666667 0.66666667 1.0
Te Te12 1 0.66928333 0.98961667 0.25396167 1.0
Te Te13 1 0.01038333 0.67966667 0.25396167 1.0
Te Te14 1 0.32033333 0.33071667 0.25396167 1.0
Te Te15 1 0.34633333 0.00261667 0.07937167 1.0
Te Te16 1 0.65628333 0.65366667 0.07937167 1.0
Te Te17 1 0.99738333 0.34371667 0.07937167 1.0
Te Te18 1 0.33595000 0.32295000 0.58729500 1.0
Te Te19 1 0.67705000 0.01300000 0.58729500 1.0
Te Te20 1 0.98700000 0.66405000 0.58729500 1.0
Te Te21 1 0.01300000 0.33595000 0.41270500 1.0
Te Te22 1 0.32295000 0.98700000 0.41270500 1.0
Te Te23 1 0.66405000 0.67705000 0.41270500 1.0
Te Te24 1 0.00261667 0.65628333 0.92062833 1.0
Te Te25 1 0.34371667 0.34633333 0.92062833 1.0
Te Te26 1 0.65366667 0.99738333 0.92062833 1.0
Te Te27 1 0.67966667 0.66928333 0.74603833 1.0
Te Te28 1 0.98961667 0.32033333 0.74603833 1.0
Te Te29 1 0.33071667 0.01038333 0.74603833 1.0
| [
[
4.1326232585283895,
2.8055832278438624,
6.811408255085357
],
[
1.3206128232488148,
0.8965465651233288,
4.862720787851686
],
[
6.944633693807963,
4.7146198905643955,
8.76009572231903
],
[
0,
0,
0
],
[
5.524132880725457,
5.180481374381412,
... | [
[
6.0372965751959535,
0,
3.089878915085358
],
[
2.227949941860824,
5.611166455687724,
3.0898789150853574
],
[
0,
0,
7.44305868
]
] | [
22,
22,
22,
22,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.97603 | 0 | 0 | 148 | 148 | [
"Te",
"Ti"
] |
mp-772571 | mp-772571 | Li4CrO5 | # generated using pymatgen
data_Li4CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11588800
_cell_length_b 7.56572500
_cell_length_c 4.99458197
_cell_angle_alpha 102.92173903
_cell_angle_beta 102.24177382
_cell_angle_gamma 106.33161758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrO5
_chemical_formula_sum 'Li8 Cr2 O10'
_cell_volume 172.83222185
_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 0.18884500 0.70640700 0.58707200 1
Li Li1 1 0.00000000 0.50000000 0.00000000 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Li Li3 1 0.39156300 0.90353800 0.20808200 1
Li Li4 1 0.38264600 0.38979700 0.68248100 1
Li Li5 1 0.61735400 0.61020300 0.31751900 1
Li Li6 1 0.60843700 0.09646200 0.79191800 1
Li Li7 1 0.81115500 0.29359300 0.41292800 1
Cr Cr8 1 0.25011500 0.21831700 0.09215400 1
Cr Cr9 1 0.74988500 0.78168300 0.90784600 1
O O10 1 0.19732700 0.97765300 0.87542700 1
O O11 1 0.01401300 0.24553000 0.78468200 1
O O12 1 0.18112700 0.41322600 0.31831600 1
O O13 1 0.43122600 0.65992300 0.94576100 1
O O14 1 0.61120900 0.84193300 0.58688800 1
O O15 1 0.38879100 0.15806700 0.41311200 1
O O16 1 0.56877400 0.34007700 0.05423900 1
O O17 1 0.81887300 0.58677400 0.68168400 1
O O18 1 0.98598700 0.75447000 0.21531800 1
O O19 1 0.80267300 0.02234700 0.12457300 1
| # generated using pymatgen
data_Li4CrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99458197
_cell_length_b 5.11588800
_cell_length_c 7.67168460
_cell_angle_alpha 104.56604006
_cell_angle_beta 106.80479632
_cell_angle_gamma 102.24177382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrO5
_chemical_formula_sum 'Li8 Cr2 O10'
_cell_volume 172.83222198
_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 0.11933500 0.51756200 0.70640700 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Li Li3 1 0.69545600 0.51197500 0.90353800 1.0
Li Li4 1 0.70731600 0.00715100 0.38979700 1.0
Li Li5 1 0.29268400 0.99284900 0.61020300 1.0
Li Li6 1 0.30454400 0.48802500 0.09646200 1.0
Li Li7 1 0.88066500 0.48243800 0.29359300 1.0
Cr Cr8 1 0.12616300 0.96820200 0.21831700 1.0
Cr Cr9 1 0.87383700 0.03179800 0.78168300 1.0
O O10 1 0.10222600 0.78032600 0.97765300 1.0
O O11 1 0.46084800 0.23151700 0.24553000 1.0
O O12 1 0.09491000 0.23209900 0.41322600 1.0
O O13 1 0.71416200 0.22869700 0.65992300 1.0
O O14 1 0.25504500 0.23072400 0.84193300 1.0
O O15 1 0.74495500 0.76927600 0.15806700 1.0
O O16 1 0.28583800 0.77130300 0.34007700 1.0
O O17 1 0.90509000 0.76790100 0.58677400 1.0
O O18 1 0.53915200 0.76848300 0.75447000 1.0
O O19 1 0.89777400 0.21967400 0.02234700 1.0
| [
[
2.5854237711256562,
0.8861761315723037,
4.417120816469093
],
[
-1.4429938680562164,
4.692611038535857,
2.3442936395322116
],
[
2.4340506344526154,
0,
-0.5584440640593206
],
[
0.4479412402786425,
1.8374528560822154,
6.0402253808634665
],
[
2.77023... | [
[
4.868101268905231,
0,
-1.1168881281186411
],
[
-1.4429938680562167,
4.692611038535857,
-1.438568860467788
],
[
0,
0,
7.565724999999999
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.020863 | 1.2763 | 0.059408 | 2 | 2 | [
"Cr",
"Li",
"O"
] |
mp-1072285 | mp-1072285 | ThB2Pt2C | # generated using pymatgen
data_ThB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10105274
_cell_length_b 6.10105274
_cell_length_c 6.10105274
_cell_angle_alpha 143.24499768
_cell_angle_beta 143.24499768
_cell_angle_gamma 52.95779530
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB2Pt2C
_chemical_formula_sum 'Th1 B2 Pt2 C1'
_cell_volume 80.82173635
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.63677200 0.63677200 0.00000000 1
B B2 1 0.36322800 0.36322800 0.00000000 1
Pt Pt3 1 0.25000000 0.75000000 0.50000000 1
Pt Pt4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_ThB2Pt2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84703600
_cell_length_b 3.84703600
_cell_length_c 10.92208800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThB2Pt2C
_chemical_formula_sum 'Th2 B4 Pt4 C2'
_cell_volume 161.64347257
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.86322800 1.0
B B3 1 0.00000000 0.00000000 0.63677200 1.0
B B4 1 0.00000000 0.00000000 0.36322800 1.0
B B5 1 0.50000000 0.50000000 0.13677200 1.0
Pt Pt6 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt7 1 0.50000000 0.00000000 0.75000000 1.0
Pt Pt8 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt9 1 0.00000000 0.50000000 0.25000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.0681681254251973,
2.310547729313258,
0.12425071197067955
],
[
1.1797261372389856,
1.3179845072066547,
3.551042637321374
],
[
0.6105023323985314,
2.721399177389934,
1.837646674597746
],
[
2.637391930265652,
0.9071330591299782,
... | [
[
3.6508367291992116,
0,
-1.2128796952574117
],
[
-0.40294246653502863,
3.628532236519912,
-1.2128796954505348
],
[
0,
0,
6.10105274
]
] | [
90,
5,
5,
78,
78,
6
] | [
1,
1,
1
] | -0.6371 | 0 | 0.034059 | 139 | 139 | [
"B",
"C",
"Pt",
"Th"
] |
mp-1226284 | mp-1226284 | CrNi3Sb4 | # generated using pymatgen
data_CrNi3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00182602
_cell_length_b 4.00182602
_cell_length_c 10.52909500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000032
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNi3Sb4
_chemical_formula_sum 'Cr1 Ni3 Sb4'
_cell_volume 146.02865385
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.50000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.75257700 1
Ni Ni3 1 0.00000000 0.00000000 0.24742300 1
Sb Sb4 1 0.66666700 0.33333300 0.35921700 1
Sb Sb5 1 0.66666700 0.33333300 0.87877100 1
Sb Sb6 1 0.33333300 0.66666700 0.64078300 1
Sb Sb7 1 0.33333300 0.66666700 0.12122900 1
| # generated using pymatgen
data_CrNi3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00182602
_cell_length_b 4.00182602
_cell_length_c 10.52909500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNi3Sb4
_chemical_formula_sum 'Cr1 Ni3 Sb4'
_cell_volume 146.02865436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.00000000 0.75257700 1.0
Ni Ni3 1 0.00000000 0.00000000 0.24742300 1.0
Sb Sb4 1 0.66666667 0.33333333 0.35921700 1.0
Sb Sb5 1 0.66666667 0.33333333 0.87877100 1.0
Sb Sb6 1 0.33333333 0.66666667 0.64078300 1.0
Sb Sb7 1 0.33333333 0.66666667 0.12122900 1.0
| [
[
0,
0,
5.2645475
],
[
0,
0,
0
],
[
0,
0,
2.6051402721849994
],
[
0,
0,
7.923954727815
],
[
2.2197702932643393e-16,
2.310455333622118,
6.746865081385001
],
[
2.2197702932643393e-16,
2.310455333622118,
1.2764316577549997
],... | [
[
4.001826000643976,
0,
1.1336250434133747e-15
],
[
-2.0009130003219875,
3.4656830004331765,
2.450411713068796e-16
],
[
0,
0,
10.529095
]
] | [
24,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.263492 | 0 | 0.041849 | 164 | 164 | [
"Cr",
"Ni",
"Sb"
] |
mp-1002568 | mp-1002568 | MgMn2O4 | # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43161592
_cell_length_b 6.00431842
_cell_length_c 5.95691399
_cell_angle_alpha 60.27433946
_cell_angle_beta 90.07753899
_cell_angle_gamma 105.97242572
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg2 Mn4 O8'
_cell_volume 160.05862626
_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 0.99991700 0.50005700 0.99998700 1
Mg Mg1 1 0.99999300 0.49982300 0.50010000 1
Mn Mn2 1 0.99990100 0.00002500 0.49929900 1
Mn Mn3 1 0.99995000 0.00003400 0.00066500 1
Mn Mn4 1 0.50005500 0.00007400 0.24991000 1
Mn Mn5 1 0.50009300 0.00007800 0.74991300 1
O O6 1 0.19901900 0.21117900 0.14471900 1
O O7 1 0.19979900 0.20915800 0.64571100 1
O O8 1 0.80024600 0.79085900 0.85432300 1
O O9 1 0.80102000 0.78885300 0.35531400 1
O O10 1 0.78657900 0.23546900 0.38214900 1
O O11 1 0.78659100 0.23545300 0.88194800 1
O O12 1 0.21340000 0.76446000 0.61809200 1
O O13 1 0.21340900 0.76444200 0.11788900 1
| # generated using pymatgen
data_MgMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21420749
_cell_length_b 2.97845700
_cell_length_c 5.43161592
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.42717220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMn2O4
_chemical_formula_sum 'Mg1 Mn2 O4'
_cell_volume 80.02940613
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.28977150 0.50000000 0.30054600 1.0
O O4 1 0.71022850 0.50000000 0.69945400 1.0
O O5 1 0.26447900 0.00000000 0.71337000 1.0
O O6 1 0.73552100 0.00000000 0.28663000 1.0
| [
[
-0.8365983322726572,
5.1048049969636295,
5.956308885565383
],
[
-0.418568467563448,
2.552946167281686,
4.478263166521961
],
[
-0.41741757938292384,
2.5488571653220924,
1.4750884048875894
],
[
-0.0002955371387718823,
0.0033947394545937246,
0.0022431039704... | [
[
5.2219242506409,
0,
1.4946433096113345
],
[
-0.8370426335396969,
5.104871360291314,
2.9537217724037865
],
[
0,
0,
6.00431842
]
] | [
12,
12,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.269763 | 0.5314 | 0.07155 | 10 | 10 | [
"Mg",
"Mn",
"O"
] |
mp-1217635 | mp-1217635 | Tb3SOF5 | # generated using pymatgen
data_Tb3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70226400
_cell_length_b 9.44405500
_cell_length_c 9.50322449
_cell_angle_alpha 60.43516626
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3SOF5
_chemical_formula_sum 'Tb6 S2 O2 F10'
_cell_volume 289.01158419
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.41779100 0.86580500 1
Tb Tb1 1 0.00000000 0.86766400 0.72897700 1
Tb Tb2 1 0.00000000 0.70072800 0.41488700 1
Tb Tb3 1 0.50000000 0.59520400 0.10321700 1
Tb Tb4 1 0.50000000 0.12281700 0.28591600 1
Tb Tb5 1 0.50000000 0.29615500 0.59695400 1
S S6 1 0.00000000 0.32871600 0.33283800 1
S S7 1 0.50000000 0.67292600 0.66183100 1
O O8 1 0.00000000 0.43660700 0.61242400 1
O O9 1 0.00000000 0.61670600 0.94761500 1
F F10 1 0.00000000 0.15918400 0.12024200 1
F F11 1 0.00000000 0.11210500 0.72634100 1
F F12 1 0.00000000 0.72443700 0.16255300 1
F F13 1 0.50000000 0.85453500 0.88219500 1
F F14 1 0.50000000 0.87861300 0.28552500 1
F F15 1 0.50000000 0.27241100 0.85044000 1
F F16 1 0.00000000 0.95276700 0.43345600 1
F F17 1 0.50000000 0.56872800 0.37444200 1
F F18 1 0.50000000 0.37791500 0.04702900 1
F F19 1 0.50000000 0.04399300 0.56731300 1
| # generated using pymatgen
data_Tb3SOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44405500
_cell_length_b 3.70226400
_cell_length_c 9.50322449
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.56483374
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3SOF5
_chemical_formula_sum 'Tb6 S2 O2 F10'
_cell_volume 289.01158414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.58220900 0.00000000 0.86580500 1.0
Tb Tb1 1 0.13233600 0.00000000 0.72897700 1.0
Tb Tb2 1 0.29927200 0.00000000 0.41488700 1.0
Tb Tb3 1 0.40479600 0.50000000 0.10321700 1.0
Tb Tb4 1 0.87718300 0.50000000 0.28591600 1.0
Tb Tb5 1 0.70384500 0.50000000 0.59695400 1.0
S S6 1 0.67128400 0.00000000 0.33283800 1.0
S S7 1 0.32707400 0.50000000 0.66183100 1.0
O O8 1 0.56339300 0.00000000 0.61242400 1.0
O O9 1 0.38329400 0.00000000 0.94761500 1.0
F F10 1 0.84081600 0.00000000 0.12024200 1.0
F F11 1 0.88789500 0.00000000 0.72634100 1.0
F F12 1 0.27556300 0.00000000 0.16255300 1.0
F F13 1 0.14546500 0.50000000 0.88219500 1.0
F F14 1 0.12138700 0.50000000 0.28552500 1.0
F F15 1 0.72758900 0.50000000 0.85044000 1.0
F F16 1 0.04723300 0.00000000 0.43345600 1.0
F F17 1 0.43127200 0.50000000 0.37444200 1.0
F F18 1 0.62208500 0.50000000 0.04702900 1.0
F F19 1 0.95600700 0.50000000 0.56731300 1.0
| [
[
-2.928442146052065e-16,
4.782508961916139,
5.514977330400443
],
[
3.702264,
1.0870634187793975,
6.310976320539788
],
[
-1.5053026283229795e-16,
2.4583457522136665,
2.548224626029771
],
[
1.8511319999999998,
3.3251641553940345,
-0.9053632677426433
],
... | [
[
3.702264,
0,
2.2669828785992383e-16
],
[
-5.029881272965662e-16,
8.214419498695724,
-4.659773293033957
],
[
0,
0,
9.50322449
]
] | [
65,
65,
65,
65,
65,
65,
16,
16,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.067851 | 3.59 | 0.005368 | 6 | 6 | [
"F",
"O",
"S",
"Tb"
] |
mp-567406 | mp-567406 | SmZn5 | # generated using pymatgen
data_SmZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34913989
_cell_length_b 5.34913989
_cell_length_c 4.26177500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999862
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn5
_chemical_formula_sum 'Sm1 Zn5'
_cell_volume 105.60611501
_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
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.00000000 0.50000000 0.50000000 1
Zn Zn3 1 0.66666700 0.33333300 0.00000000 1
Zn Zn4 1 0.50000000 0.50000000 0.50000000 1
Zn Zn5 1 0.33333300 0.66666700 0.00000000 1
| # generated using pymatgen
data_SmZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34913989
_cell_length_b 5.34913989
_cell_length_c 4.26177500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZn5
_chemical_formula_sum 'Sm1 Zn5'
_cell_volume 105.60611359
_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
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.00000000 1.0
Zn Zn4 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn5 1 0.33333333 0.66666667 0.00000000 1.0
| [
[
0,
0,
0
],
[
2.130887500000001,
2.316245548777584,
1.337284916711969
],
[
2.1308875,
6.951428067544121e-17,
2.6745699450000004
],
[
4.261775000000001,
1.5441636991850558,
2.67456990780798
],
[
2.130887500000001,
2.316245548777584,
4.01185... | [
[
4.261775,
0,
2.6095845562181057e-16
],
[
1.7735810414157467e-15,
4.632491097555168,
-2.6745700565760635
],
[
0,
0,
5.349139890000001
]
] | [
62,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.302269 | 0 | 0.006163 | 191 | 191 | [
"Sm",
"Zn"
] |
mp-634751 | mp-634751 | YbH2 | # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81897483
_cell_length_b 3.81897483
_cell_length_c 3.81897483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb1 H2'
_cell_volume 39.38450492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.75000000 0.75000000 0.75000000 1
H H2 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40084600
_cell_length_b 5.40084600
_cell_length_c 5.40084600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb4 H8'
_cell_volume 157.53801958
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.75000000 0.25000000 0.25000000 1.0
H H5 1 0.75000000 0.25000000 0.75000000 1.0
H H6 1 0.75000000 0.75000000 0.75000000 1.0
H H7 1 0.75000000 0.75000000 0.25000000 1.0
H H8 1 0.25000000 0.25000000 0.75000000 1.0
H H9 1 0.25000000 0.25000000 0.25000000 1.0
H H10 1 0.25000000 0.75000000 0.25000000 1.0
H H11 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
1.1024430730644523,
0.7795449728360102,
1.9094874149999996
],
[
3.307329219193358,
2.3386349185080326,
5.728462244999999
]
] | [
[
3.3073292191933583,
0,
1.9094874149999996
],
[
1.1024430730644519,
3.1181798913440435,
1.9094874150000003
],
[
0,
0,
3.8189748299999997
]
] | [
70,
1,
1
] | [
1,
1,
1
] | -0.66217 | 0.1224 | 0.059303 | 225 | 225 | [
"Yb",
"H"
] |
mp-978544 | mp-978544 | SmLuTl2 | # generated using pymatgen
data_SmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37461541
_cell_length_b 5.37461541
_cell_length_c 5.37461541
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmLuTl2
_chemical_formula_sum 'Sm1 Lu1 Tl2'
_cell_volume 109.78099944
_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_SmLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60085401
_cell_length_b 7.60085401
_cell_length_c 7.60085401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmLuTl2
_chemical_formula_sum 'Sm4 Lu4 Tl8'
_cell_volume 439.12399868
_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
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
3.1030356537542128,
2.1941775530332333,
5.3746154100000005
],
[
1.5515178268771068,
1.0970887765166155,
2.6873077050000007
],
[
4.654553480631317,
3.2912663295498508,
8.061923115
]
] | [
[
4.654553480631316,
0,
2.6873077050000003
],
[
1.5515178268771055,
4.388355106066468,
2.6873077050000003
],
[
0,
0,
5.37461541
]
] | [
62,
71,
81,
81
] | [
1,
1,
1
] | -0.316556 | 0 | 0.004277 | 225 | 225 | [
"Lu",
"Sm",
"Tl"
] |
mp-569416 | mp-569416 | C | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.14118073
_cell_length_b 19.14118073
_cell_length_c 19.14118128
_cell_angle_alpha 7.39611964
_cell_angle_beta 7.39611964
_cell_angle_gamma 7.39612110
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 100.78328253
_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
C C0 1 0.03160900 0.03160900 0.03160900 1
C C1 1 0.90541300 0.90541300 0.90541300 1
C C2 1 0.76127100 0.76127100 0.76127100 1
C C3 1 0.09458700 0.09458700 0.09458700 1
C C4 1 0.96839100 0.96839100 0.96839100 1
C C5 1 0.36491300 0.36491300 0.36491300 1
C C6 1 0.23872900 0.23872900 0.23872900 1
C C7 1 0.63508700 0.63508700 0.63508700 1
| # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46915555
_cell_length_b 2.46915555
_cell_length_c 57.26406440
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 302.34981071
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.00000000 0.03160900 1.0
C C1 1 0.66666667 0.33333333 0.23874633 1.0
C C2 1 0.66666667 0.33333333 0.09460433 1.0
C C3 1 0.00000000 0.00000000 0.09458700 1.0
C C4 1 0.66666667 0.33333333 0.30172433 1.0
C C5 1 0.33333333 0.66666667 0.03157967 1.0
C C6 1 0.00000000 0.00000000 0.23872900 1.0
C C7 1 0.33333333 0.66666667 0.30175367 1.0
C C8 1 0.66666667 0.33333333 0.36494233 1.0
C C9 1 0.33333333 0.66666667 0.57207967 1.0
C C10 1 0.33333333 0.66666667 0.42793767 1.0
C C11 1 0.66666667 0.33333333 0.42792033 1.0
C C12 1 0.33333333 0.66666667 0.63505767 1.0
C C13 1 0.00000000 0.00000000 0.36491300 1.0
C C14 1 0.66666667 0.33333333 0.57206233 1.0
C C15 1 0.00000000 0.00000000 0.63508700 1.0
C C16 1 0.33333333 0.66666667 0.69827567 1.0
C C17 1 0.00000000 0.00000000 0.90541300 1.0
C C18 1 0.00000000 0.00000000 0.76127100 1.0
C C19 1 0.33333333 0.66666667 0.76125367 1.0
C C20 1 0.00000000 0.00000000 0.96839100 1.0
C C21 1 0.66666667 0.33333333 0.69824633 1.0
C C22 1 0.33333333 0.66666667 0.90539567 1.0
C C23 1 0.66666667 0.33333333 0.96842033 1.0
| [
[
0.1166648440968304,
0.06754408224993506,
17.336148418152895
],
[
3.3417655252694964,
1.9347429574539046,
5.719908212692152
],
[
2.809755529451681,
1.6267313435569088,
13.951141303658817
],
[
0.34910872247103353,
0.20211939978406815,
13.739787901420096
... | [
[
2.464014245073451,
0,
0.15925741705612173
],
[
1.2268600026670788,
2.1368623572379724,
0.15925741705612173
],
[
0,
0,
19.14118128
]
] | [
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.028303 | 1.547 | 0.028303 | 166 | 166 | [
"C"
] |
mp-1188759 | mp-1188759 | Tm4Ga12Pd | # generated using pymatgen
data_Tm4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45228890
_cell_length_b 7.45228890
_cell_length_c 7.45228890
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4Ga12Pd
_chemical_formula_sum 'Tm4 Ga12 Pd1'
_cell_volume 318.60101609
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1
Tm Tm1 1 0.00000000 0.50000000 0.00000000 1
Tm Tm2 1 0.50000000 0.00000000 0.00000000 1
Tm Tm3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.70402700 0.70402700 0.00000000 1
Ga Ga11 1 0.29597300 0.00000000 0.29597300 1
Ga Ga12 1 0.00000000 0.29597300 0.29597300 1
Ga Ga13 1 0.29597300 0.29597300 0.00000000 1
Ga Ga14 1 0.70402700 0.00000000 0.70402700 1
Ga Ga15 1 0.00000000 0.70402700 0.70402700 1
Pd Pd16 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tm4Ga12Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60516201
_cell_length_b 8.60516201
_cell_length_c 8.60516201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4Ga12Pd
_chemical_formula_sum 'Tm8 Ga24 Pd2'
_cell_volume 637.20203338
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm2 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm3 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm4 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm5 1 0.25000000 0.75000000 0.25000000 1.0
Tm Tm6 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.29597300 1.0
Ga Ga15 1 0.29597300 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.29597300 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.70402700 1.0
Ga Ga18 1 0.70402700 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.70402700 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.79597300 1.0
Ga Ga27 1 0.79597300 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.79597300 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.20402700 1.0
Ga Ga30 1 0.20402700 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.20402700 0.50000000 1.0
Pd Pd32 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd33 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.7565213391911312,
3.0423842033835165,
1.2420481497246567
],
[
-1.7565213391911316,
3.0423842033835165,
-1.2420481497246572
],
[
3.5130426783822624,
6.084768406767033,
-1.2420481505506866
],
[
3.5130426783822633,
2.612582443745396e-16,
-1.24204815055068... | [
[
7.0260853567645265,
0,
-2.4840963011013715
],
[
-3.513042678382264,
6.084768406767033,
-2.4840962994493148
],
[
0,
0,
7.4522889
]
] | [
69,
69,
69,
69,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46
] | [
1,
1,
1
] | -0.579966 | 0 | 0 | 229 | 229 | [
"Ga",
"Pd",
"Tm"
] |
mp-972828 | mp-972828 | Cu3Si | # generated using pymatgen
data_Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47840766
_cell_length_b 4.47840766
_cell_length_c 4.47840766
_cell_angle_alpha 132.52395242
_cell_angle_beta 132.52395242
_cell_angle_gamma 69.40274924
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Si
_chemical_formula_sum 'Cu3 Si1'
_cell_volume 47.86552036
_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 0.75000000 0.25000000 0.50000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60561400
_cell_length_b 3.60561400
_cell_length_c 7.36367001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Si
_chemical_formula_sum 'Cu6 Si2'
_cell_volume 95.73104104
_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 0.00000000 0.75000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Si Si6 1 0.00000000 0.00000000 0.00000000 1.0
Si Si7 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
2.315848698760984,
0.8095638329081454,
0.7877445915795636
],
[
0.3464193964893531,
2.4286914987244357,
0.7877445912814238
],
[
1.3311340476251687,
1.6191276658162903,
-1.4514592385695066
],
[
0,
0,
0
]
] | [
[
3.300563349896799,
0,
-1.4514592382713665
],
[
-0.6382952546464622,
3.2382553316325806,
-1.4514592388676464
],
[
0,
0,
4.47840766
]
] | [
29,
29,
29,
14
] | [
1,
1,
1
] | -0.024934 | 0 | 0.031551 | 139 | 139 | [
"Cu",
"Si"
] |
mp-30563 | mp-30563 | ZrCoSn | # generated using pymatgen
data_ZrCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15682366
_cell_length_b 7.15682366
_cell_length_c 3.60997900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoSn
_chemical_formula_sum 'Zr3 Co3 Sn3'
_cell_volume 160.13119846
_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
Zr Zr0 1 0.39799700 0.39799700 0.50000000 1
Zr Zr1 1 0.00000000 0.60200300 0.50000000 1
Zr Zr2 1 0.60200300 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
Co Co4 1 0.33333300 0.66666700 0.00000000 1
Co Co5 1 0.66666700 0.33333300 0.00000000 1
Sn Sn6 1 0.00000000 0.26521900 0.00000000 1
Sn Sn7 1 0.26521900 0.00000000 0.00000000 1
Sn Sn8 1 0.73478100 0.73478100 0.00000000 1
| # generated using pymatgen
data_ZrCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15682366
_cell_length_b 7.15682366
_cell_length_c 3.60997900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoSn
_chemical_formula_sum 'Zr3 Co3 Sn3'
_cell_volume 160.13119343
_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
Zr Zr0 1 0.39799700 0.39799700 0.50000000 1.0
Zr Zr1 1 0.00000000 0.60200300 0.50000000 1.0
Zr Zr2 1 0.60200300 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.00000000 0.50000000 1.0
Co Co4 1 0.33333333 0.66666667 0.00000000 1.0
Co Co5 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn6 1 0.00000000 0.26521900 0.00000000 1.0
Sn Sn7 1 0.26521900 0.00000000 0.00000000 1.0
Sn Sn8 1 0.73478100 0.73478100 0.00000000 1.0
| [
[
1.8049895000000014,
3.731209354962658,
5.002608797319347
],
[
1.8049895000000025,
6.197991297323532,
0.7300171419568635
],
[
1.804989500000001,
2.466781942360874,
1.4241970370555574
],
[
1.8049895,
0,
1.1052373068347907e-16
],
[
3.609979000000002... | [
[
3.609979,
0,
2.2104746136695815e-16
],
[
2.372943547715451e-15,
6.197991297323532,
-3.578412171834116
],
[
0,
0,
7.15682366
]
] | [
40,
40,
40,
27,
27,
27,
50,
50,
50
] | [
1,
1,
1
] | -0.474973 | 0 | 0 | 189 | 189 | [
"Zr",
"Co",
"Sn"
] |
mp-1105142 | mp-1105142 | TlSb(PSe3)2 | # generated using pymatgen
data_TlSb(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08707800
_cell_length_b 7.04000000
_cell_length_c 10.19709341
_cell_angle_alpha 88.95087127
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSb(PSe3)2
_chemical_formula_sum 'Tl2 Sb2 P4 Se12'
_cell_volume 580.45409416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.78021000 0.18709200 0.99654800 1
Tl Tl1 1 0.28021000 0.81290800 0.00345200 1
Sb Sb2 1 0.49611600 0.31553300 0.51700400 1
Sb Sb3 1 0.99611600 0.68446700 0.48299600 1
P P4 1 0.28786300 0.29872300 0.80604000 1
P P5 1 0.78786300 0.70127700 0.19396000 1
P P6 1 0.07645200 0.19639200 0.67696200 1
P P7 1 0.57645200 0.80360800 0.32303800 1
Se Se8 1 0.48105800 0.07170700 0.24181200 1
Se Se9 1 0.98105800 0.92829300 0.75818800 1
Se Se10 1 0.19709300 0.15718500 0.47807000 1
Se Se11 1 0.69709300 0.84281500 0.52193000 1
Se Se12 1 0.48402600 0.08747900 0.77129000 1
Se Se13 1 0.98402600 0.91252100 0.22871000 1
Se Se14 1 0.69824800 0.66459900 0.99840400 1
Se Se15 1 0.19824800 0.33540100 0.00159600 1
Se Se16 1 0.36896200 0.56097300 0.69406400 1
Se Se17 1 0.86896200 0.43902700 0.30593600 1
Se Se18 1 0.88130200 0.42094000 0.67533200 1
Se Se19 1 0.38130200 0.57906000 0.32466800 1
| # generated using pymatgen
data_TlSb(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04000000
_cell_length_b 8.08707800
_cell_length_c 10.19709341
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.04912873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSb(PSe3)2
_chemical_formula_sum 'Tl2 Sb2 P4 Se12'
_cell_volume 580.45409409
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.18709200 0.21979000 0.00345200 1.0
Tl Tl1 1 0.81290800 0.71979000 0.99654800 1.0
Sb Sb2 1 0.31553300 0.50388400 0.48299600 1.0
Sb Sb3 1 0.68446700 0.00388400 0.51700400 1.0
P P4 1 0.29872300 0.71213700 0.19396000 1.0
P P5 1 0.70127700 0.21213700 0.80604000 1.0
P P6 1 0.19639200 0.92354800 0.32303800 1.0
P P7 1 0.80360800 0.42354800 0.67696200 1.0
Se Se8 1 0.07170700 0.51894200 0.75818800 1.0
Se Se9 1 0.92829300 0.01894200 0.24181200 1.0
Se Se10 1 0.15718500 0.80290700 0.52193000 1.0
Se Se11 1 0.84281500 0.30290700 0.47807000 1.0
Se Se12 1 0.08747900 0.51597400 0.22871000 1.0
Se Se13 1 0.91252100 0.01597400 0.77129000 1.0
Se Se14 1 0.66459900 0.30175200 0.00159600 1.0
Se Se15 1 0.33540100 0.80175200 0.99840400 1.0
Se Se16 1 0.56097300 0.63103800 0.30593600 1.0
Se Se17 1 0.43902700 0.13103800 0.69406400 1.0
Se Se18 1 0.42094000 0.11869800 0.32466800 1.0
Se Se19 1 0.57906000 0.61869800 0.67533200 1.0
| [
[
1.3169068805220299,
6.3096191263799986,
0.011084117656838156
],
[
5.721912954222535,
2.2660801263800003,
10.057108811325897
],
[
2.220979938916457,
4.012128789048,
4.88448297317954
],
[
4.817839895828109,
8.055667789048,
5.183709955803196
],
[
2.... | [
[
7.038819834744566,
0,
-0.12890048101726606
],
[
-4.951907093577489e-16,
8.087078,
4.951907093577489e-16
],
[
0,
0,
10.19709341
]
] | [
81,
81,
51,
51,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.486664 | 1.553 | 0 | 4 | 4 | [
"P",
"Sb",
"Se",
"Tl"
] |
mp-11291 | mp-11291 | CeCd | # generated using pymatgen
data_CeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91151000
_cell_length_b 3.91151000
_cell_length_c 3.73045000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCd
_chemical_formula_sum 'Ce1 Cd1'
_cell_volume 57.07555105
_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 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_CeCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91151000
_cell_length_b 3.91151000
_cell_length_c 3.73045000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCd
_chemical_formula_sum 'Ce1 Cd1'
_cell_volume 57.07555105
_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 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.8652249999999997,
1.955755,
1.9557550000000001
],
[
0,
0,
0
]
] | [
[
3.73045,
0,
2.2842418259396217e-16
],
[
-2.3951091006664317e-16,
3.91151,
2.3951091006664317e-16
],
[
0,
0,
3.91151
]
] | [
58,
48
] | [
1,
1,
1
] | -0.118269 | 0 | 0.073192 | 123 | 123 | [
"Ce",
"Cd"
] |
mp-1223899 | mp-1223899 | HoAlNi4 | # generated using pymatgen
data_HoAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85462910
_cell_length_b 4.85462910
_cell_length_c 4.03993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.98765784
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlNi4
_chemical_formula_sum 'Ho1 Al1 Ni4'
_cell_volume 84.07576381
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.66629900 0.33370100 0.00000000 1
Ni Ni3 1 0.33370100 0.66629900 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_HoAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00153400
_cell_length_b 8.32192000
_cell_length_c 4.03993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlNi4
_chemical_formula_sum 'Ho2 Al2 Ni8'
_cell_volume 168.15152754
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.83370100 0.00000000 1.0
Ni Ni5 1 0.50000000 0.16629900 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.33370100 0.00000000 1.0
Ni Ni9 1 0.00000000 0.66629900 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.019966,
2.143436962398044,
1.2882210890111534
],
[
-8.759495128570761e-17,
1.4305341155783795,
2.4744012606500214
],
[
-1.7490037023178139e-16,
2.856339809217708,
0.10204091737228499
],
[
2.019966,
0,
2.42731455
],
[
... | [
[
4.039932,
0,
2.4737448962864826e-16
],
[
-2.62495321517489e-16,
4.286873924796088,
-2.278186921977694
],
[
0,
0,
4.8546291
]
] | [
67,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.530341 | 0 | 0 | 65 | 65 | [
"Al",
"Ho",
"Ni"
] |
mp-866132 | mp-866132 | Na2TlSb | # generated using pymatgen
data_Na2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38783265
_cell_length_b 5.38783265
_cell_length_c 5.38783265
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TlSb
_chemical_formula_sum 'Na2 Tl1 Sb1'
_cell_volume 110.59291225
_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 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Na2TlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61954601
_cell_length_b 7.61954601
_cell_length_c 7.61954601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2TlSb
_chemical_formula_sum 'Na8 Tl4 Sb4'
_cell_volume 442.37164994
_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 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.75000000 0.75000000 0.25000000 1.0
Na Na3 1 0.75000000 0.75000000 0.75000000 1.0
Na Na4 1 0.25000000 0.25000000 0.25000000 1.0
Na Na5 1 0.25000000 0.25000000 0.75000000 1.0
Na Na6 1 0.25000000 0.75000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.665999946239232,
3.299360203001828,
8.081748975
],
[
1.555333315413076,
1.099786734333944,
2.6939163249999996
],
[
0,
0,
0
],
[
3.110666630826154,
2.199573468667886,
5.38783265
]
] | [
[
4.665999946239232,
0,
2.6939163250000004
],
[
1.5553333154130775,
4.39914693733577,
2.6939163250000004
],
[
0,
0,
5.38783265
]
] | [
11,
11,
81,
51
] | [
1,
1,
1
] | -0.363483 | 0.4767 | 0 | 225 | 225 | [
"Na",
"Tl",
"Sb"
] |
mp-28753 | mp-28753 | NdI2 | # generated using pymatgen
data_NdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30781598
_cell_length_b 8.30781598
_cell_length_c 8.30781598
_cell_angle_alpha 152.96797060
_cell_angle_beta 152.96797060
_cell_angle_gamma 38.60140333
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdI2
_chemical_formula_sum 'Nd1 I2'
_cell_volume 118.24431645
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
I I1 1 0.62038600 0.62038600 0.00000000 1
I I2 1 0.37961400 0.37961400 0.00000000 1
| # generated using pymatgen
data_NdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88335800
_cell_length_b 3.88335800
_cell_length_c 15.68178200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdI2
_chemical_formula_sum 'Nd2 I4'
_cell_volume 236.48863285
_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 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
I I2 1 0.50000000 0.50000000 0.87961400 1.0
I I3 1 0.00000000 0.00000000 0.62038600 1.0
I I4 1 0.00000000 0.00000000 0.37961400 1.0
I I5 1 0.50000000 0.50000000 0.12038600 1.0
| [
[
0,
0,
0
],
[
2.2071109223020997,
2.338544354224174,
0.874155706961982
],
[
1.3505304853088067,
1.430954561328682,
5.61844561285133
]
] | [
[
3.7758069714554177,
0,
-0.9076073306195696
],
[
-0.2181655638445115,
3.769498915552856,
-0.9076073295671208
],
[
0,
0,
8.30781598
]
] | [
60,
53,
53
] | [
1,
1,
1
] | -1.547333 | 0 | 0 | 139 | 139 | [
"Nd",
"I"
] |
mp-644092 | mp-644092 | Na2LiAlH6 | # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19264430
_cell_length_b 5.19264430
_cell_length_c 5.19264430
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlH6
_chemical_formula_sum 'Na2 Li1 Al1 H6'
_cell_volume 99.00354046
_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 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.76180700 0.76180700 0.23819300 1
H H5 1 0.23819300 0.76180700 0.23819300 1
H H6 1 0.76180700 0.23819300 0.23819300 1
H H7 1 0.23819300 0.23819300 0.76180700 1
H H8 1 0.76180700 0.23819300 0.76180700 1
H H9 1 0.23819300 0.76180700 0.76180700 1
| # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34350799
_cell_length_b 7.34350799
_cell_length_c 7.34350799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2LiAlH6
_chemical_formula_sum 'Na8 Li4 Al4 H24'
_cell_volume 396.01416081
_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 0.75000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.25000000 0.75000000 1.0
Na Na2 1 0.75000000 0.75000000 0.75000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.25000000 0.25000000 0.75000000 1.0
Na Na5 1 0.25000000 0.25000000 0.25000000 1.0
Na Na6 1 0.25000000 0.75000000 0.25000000 1.0
Na Na7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
H H16 1 0.76180700 0.00000000 0.00000000 1.0
H H17 1 0.00000000 0.50000000 0.73819300 1.0
H H18 1 0.00000000 0.23819300 0.00000000 1.0
H H19 1 0.73819300 0.50000000 0.00000000 1.0
H H20 1 0.00000000 0.50000000 0.26180700 1.0
H H21 1 0.00000000 0.76180700 0.00000000 1.0
H H22 1 0.76180700 0.50000000 0.50000000 1.0
H H23 1 0.00000000 0.00000000 0.23819300 1.0
H H24 1 0.00000000 0.73819300 0.50000000 1.0
H H25 1 0.73819300 0.00000000 0.50000000 1.0
H H26 1 0.00000000 0.00000000 0.76180700 1.0
H H27 1 0.00000000 0.26180700 0.50000000 1.0
H H28 1 0.26180700 0.00000000 0.50000000 1.0
H H29 1 0.50000000 0.50000000 0.23819300 1.0
H H30 1 0.50000000 0.23819300 0.50000000 1.0
H H31 1 0.23819300 0.50000000 0.50000000 1.0
H H32 1 0.50000000 0.50000000 0.76180700 1.0
H H33 1 0.50000000 0.76180700 0.50000000 1.0
H H34 1 0.26180700 0.50000000 0.00000000 1.0
H H35 1 0.50000000 0.00000000 0.73819300 1.0
H H36 1 0.50000000 0.73819300 0.00000000 1.0
H H37 1 0.23819300 0.00000000 0.00000000 1.0
H H38 1 0.50000000 0.00000000 0.26180700 1.0
H H39 1 0.50000000 0.26180700 0.00000000 1.0
| [
[
1.4989872922054885,
1.0599440792309613,
2.5963221499999998
],
[
4.496961876616465,
3.1798322376928843,
7.78896645
],
[
2.997974584410977,
2.1198881584619227,
5.1926442999999995
],
[
0,
0,
0
],
[
4.567756048452747,
3.2298912766668044,
5.19... | [
[
4.4969618766164645,
0,
2.5963221499999998
],
[
1.4989872922054894,
4.239776316923845,
2.5963221499999998
],
[
0,
0,
5.1926443
]
] | [
11,
11,
3,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.318137 | 2.8229 | 0.003962 | 225 | 225 | [
"Al",
"H",
"Li",
"Na"
] |
mp-1102698 | mp-1102698 | Ce3(SiRh)4 | # generated using pymatgen
data_Ce3(SiRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00605200
_cell_length_b 4.16835700
_cell_length_c 12.64948032
_cell_angle_alpha 80.51647486
_cell_angle_beta 80.88895083
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(SiRh)4
_chemical_formula_sum 'Ce3 Si4 Rh4'
_cell_volume 205.64001087
_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 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.85512400 0.35512400 0.28975300 1
Ce Ce2 1 0.14487600 0.64487600 0.71024700 1
Si Si3 1 0.69750300 0.19750300 0.60499500 1
Si Si4 1 0.30249700 0.80249700 0.39500500 1
Si Si5 1 0.45217200 0.45217200 0.09565600 1
Si Si6 1 0.54782800 0.54782800 0.90434400 1
Rh Rh7 1 0.59913600 0.09913600 0.80172800 1
Rh Rh8 1 0.40086400 0.90086400 0.19827200 1
Rh Rh9 1 0.25004900 0.25004900 0.49990200 1
Rh Rh10 1 0.74995100 0.74995100 0.50009800 1
| # generated using pymatgen
data_Ce3(SiRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00605200
_cell_length_b 4.16835700
_cell_length_c 24.62953001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3(SiRh)4
_chemical_formula_sum 'Ce6 Si8 Rh8'
_cell_volume 411.28002187
_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 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.14487650 1.0
Ce Ce2 1 0.50000000 0.00000000 0.35512350 1.0
Ce Ce3 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce4 1 0.50000000 0.00000000 0.64487650 1.0
Ce Ce5 1 0.00000000 0.50000000 0.85512350 1.0
Si Si6 1 0.00000000 0.50000000 0.30249750 1.0
Si Si7 1 0.50000000 0.00000000 0.19750250 1.0
Si Si8 1 0.50000000 0.50000000 0.04782800 1.0
Si Si9 1 0.00000000 0.00000000 0.45217200 1.0
Si Si10 1 0.50000000 0.00000000 0.80249750 1.0
Si Si11 1 0.00000000 0.50000000 0.69750250 1.0
Si Si12 1 0.00000000 0.00000000 0.54782800 1.0
Si Si13 1 0.50000000 0.50000000 0.95217200 1.0
Rh Rh14 1 0.00000000 0.50000000 0.40086400 1.0
Rh Rh15 1 0.50000000 0.00000000 0.09913600 1.0
Rh Rh16 1 0.50000000 0.50000000 0.24995100 1.0
Rh Rh17 1 0.00000000 0.00000000 0.25004900 1.0
Rh Rh18 1 0.50000000 0.00000000 0.90086400 1.0
Rh Rh19 1 0.00000000 0.50000000 0.59913600 1.0
Rh Rh20 1 0.00000000 0.00000000 0.74995100 1.0
Rh Rh21 1 0.50000000 0.50000000 0.75004900 1.0
| [
[
0,
0,
0
],
[
3.343336347025002,
1.4595244894773007,
8.197908839198076
],
[
0.5020298876607974,
2.650388102715548,
3.1304241963827537
],
[
2.737225875747591,
0.8117159567832721,
4.418501946245183
],
[
1.108140358938208,
3.298196635409576,
... | [
[
3.9555087963117606,
0,
-0.634352259398742
],
[
-0.11014256162596146,
4.109912592192848,
-0.686794860276439
],
[
0,
0,
12.64948015525601
]
] | [
58,
58,
58,
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | -1.016202 | 0 | 0 | 71 | 71 | [
"Ce",
"Rh",
"Si"
] |
mp-864775 | mp-864775 | HoAgHg2 | # generated using pymatgen
data_HoAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01445764
_cell_length_b 5.01445764
_cell_length_c 5.01445764
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgHg2
_chemical_formula_sum 'Ho1 Ag1 Hg2'
_cell_volume 89.15729887
_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 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_HoAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09151400
_cell_length_b 7.09151400
_cell_length_c 7.09151400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgHg2
_chemical_formula_sum 'Ho4 Ag4 Hg8'
_cell_volume 356.62919584
_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 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
0,
0,
0
],
[
2.8950984682939747,
2.0471437591334585,
5.01445764
],
[
1.4475492341469878,
1.0235718795667292,
2.50722882
],
[
4.342647702440963,
3.070715638700187,
7.521686459999999
]
] | [
[
4.3426477024409635,
0,
2.5072288199999995
],
[
1.447549234146987,
4.094287518266915,
2.5072288199999995
],
[
0,
0,
5.01445764
]
] | [
67,
47,
80,
80
] | [
1,
1,
1
] | -0.329342 | 0 | 0 | 225 | 225 | [
"Ho",
"Ag",
"Hg"
] |
mp-22608 | mp-22608 | CaVO3 | # generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32010800
_cell_length_b 7.75797500
_cell_length_c 5.46346900
_cell_angle_alpha 90.00224780
_cell_angle_beta 89.99904373
_cell_angle_gamma 90.00033480
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVO3
_chemical_formula_sum 'Ca4 V4 O12'
_cell_volume 225.49520299
_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
Ca Ca0 1 0.00543100 0.75000900 0.95449900 1
Ca Ca1 1 0.49457300 0.75001000 0.45450700 1
Ca Ca2 1 0.50543500 0.24999200 0.54549600 1
Ca Ca3 1 0.99456300 0.24999500 0.04549200 1
V V4 1 0.50002000 0.50000400 0.99999400 1
V V5 1 0.99998300 0.49999600 0.50001200 1
V V6 1 0.99999600 0.99999600 0.50000900 1
V V7 1 0.49999100 0.99999800 0.99999400 1
O O8 1 0.92545600 0.75000800 0.51940000 1
O O9 1 0.57455300 0.75000700 0.01940500 1
O O10 1 0.07454500 0.24999200 0.48059600 1
O O11 1 0.42544800 0.24999300 0.98059700 1
O O12 1 0.78424500 0.46245400 0.79949200 1
O O13 1 0.71577400 0.03760600 0.29944000 1
O O14 1 0.28424400 0.53754600 0.70051300 1
O O15 1 0.21577200 0.96240500 0.20056200 1
O O16 1 0.21575600 0.53754300 0.20051300 1
O O17 1 0.28422400 0.96239900 0.70055600 1
O O18 1 0.71576400 0.46245700 0.29948700 1
O O19 1 0.78422600 0.03759700 0.79944100 1
| # generated using pymatgen
data_CaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32010800
_cell_length_b 5.46346900
_cell_length_c 7.75797500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaVO3
_chemical_formula_sum 'Ca4 V4 O12'
_cell_volume 225.49520310
_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
Ca Ca0 1 0.49457100 0.04549850 0.75000000 1.0
Ca Ca1 1 0.00542900 0.54549850 0.75000000 1.0
Ca Ca2 1 0.99457100 0.45450150 0.25000000 1.0
Ca Ca3 1 0.50542900 0.95450150 0.25000000 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
V V6 1 0.50000000 0.50000000 0.50000000 1.0
V V7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.57454600 0.48059750 0.75000000 1.0
O O9 1 0.92545400 0.98059750 0.75000000 1.0
O O10 1 0.42545400 0.51940250 0.25000000 1.0
O O11 1 0.07454600 0.01940250 0.25000000 1.0
O O12 1 0.71575700 0.20050550 0.03754650 1.0
O O13 1 0.78424300 0.70050550 0.46245350 1.0
O O14 1 0.21575700 0.29949450 0.96245350 1.0
O O15 1 0.28424300 0.79949450 0.53754650 1.0
O O16 1 0.28424300 0.79949450 0.96245350 1.0
O O17 1 0.21575700 0.29949450 0.53754650 1.0
O O18 1 0.78424300 0.70050550 0.03754650 1.0
O O19 1 0.71575700 0.20050550 0.46245350 1.0
| [
[
0.028980541940500353,
5.2148756922915585,
1.9396286845130624
],
[
2.63122321777497,
2.483184902526204,
1.9395289642941758
],
[
2.6890185276449126,
2.9803004829154096,
5.818675948109969
],
[
5.291186720873171,
0.24854413152211535,
5.818560708933778
],
... | [
[
5.320107999909173,
0,
0.00003108731871080068
],
[
0.00009118437315663462,
5.46346899503463,
0.0002143401437145159
],
[
0,
0,
7.757975000000001
]
] | [
20,
20,
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.936344 | 0.4331 | 0.001157 | 62 | 62 | [
"Ca",
"O",
"V"
] |
mp-1226845 | mp-1226845 | Ce3SiS2 | # generated using pymatgen
data_Ce3SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09709720
_cell_length_b 7.09709720
_cell_length_c 7.09709720
_cell_angle_alpha 146.36869112
_cell_angle_beta 131.89827311
_cell_angle_gamma 59.97162404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3SiS2
_chemical_formula_sum 'Ce3 Si1 S2'
_cell_volume 146.01975015
_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 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.67062500 0.67062500 0.00000000 1
Ce Ce2 1 0.32937500 0.32937500 0.00000000 1
Si Si3 1 0.50000000 0.00000000 0.50000000 1
S S4 1 0.16553400 0.66553400 0.50000000 1
S S5 1 0.83446600 0.33446600 0.50000000 1
| # generated using pymatgen
data_Ce3SiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10628600
_cell_length_b 5.78480800
_cell_length_c 12.29428999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3SiS2
_chemical_formula_sum 'Ce6 Si2 S4'
_cell_volume 292.03949980
_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 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.32937500 1.0
Ce Ce2 1 0.50000000 0.50000000 0.17062500 1.0
Ce Ce3 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce4 1 0.50000000 0.50000000 0.82937500 1.0
Ce Ce5 1 0.00000000 0.00000000 0.67062500 1.0
Si Si6 1 0.00000000 0.50000000 0.00000000 1.0
Si Si7 1 0.50000000 0.00000000 0.50000000 1.0
S S8 1 0.00000000 0.50000000 0.33446600 1.0
S S9 1 0.50000000 0.00000000 0.16553400 1.0
S S10 1 0.50000000 0.00000000 0.83446600 1.0
S S11 1 0.00000000 0.50000000 0.66553400 1.0
| [
[
0,
0,
0
],
[
1.0599958700245915,
1.724055427262648,
3.5074120471839403
],
[
2.1582079099362184,
3.510268450574613,
0.04418008012973167
],
[
-0.356249724732617,
2.6171619389186302,
-1.1787919274354715
],
[
0.7201300207357548,
4.367865309043347... | [
[
3.9307032294260438,
0,
-1.187921217815385
],
[
-0.7124994494652341,
5.2343238778372605,
-2.357583854870943
],
[
0,
0,
7.0970972
]
] | [
58,
58,
58,
14,
16,
16
] | [
1,
1,
1
] | -1.721076 | 0 | 0.01738 | 71 | 71 | [
"Ce",
"S",
"Si"
] |
mp-984754 | mp-984754 | PmHo3 | # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25791632
_cell_length_b 7.25791632
_cell_length_c 5.69297900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000289
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHo3
_chemical_formula_sum 'Pm2 Ho6'
_cell_volume 259.71325414
_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
Pm Pm0 1 0.33333300 0.66666700 0.75000000 1
Pm Pm1 1 0.66666700 0.33333300 0.25000000 1
Ho Ho2 1 0.16545500 0.33091100 0.25000000 1
Ho Ho3 1 0.66908900 0.83454500 0.25000000 1
Ho Ho4 1 0.16545500 0.83454500 0.25000000 1
Ho Ho5 1 0.83454500 0.66908900 0.75000000 1
Ho Ho6 1 0.33091100 0.16545500 0.75000000 1
Ho Ho7 1 0.83454500 0.16545500 0.75000000 1
| # generated using pymatgen
data_PmHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25791632
_cell_length_b 7.25791632
_cell_length_c 5.69297900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmHo3
_chemical_formula_sum 'Pm2 Ho6'
_cell_volume 259.71326194
_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
Pm Pm0 1 0.33333333 0.66666667 0.75000000 1.0
Pm Pm1 1 0.66666667 0.33333333 0.25000000 1.0
Ho Ho2 1 0.16545550 0.33091100 0.25000000 1.0
Ho Ho3 1 0.66908900 0.83454450 0.25000000 1.0
Ho Ho4 1 0.16545550 0.83454450 0.25000000 1.0
Ho Ho5 1 0.83454450 0.66908900 0.75000000 1.0
Ho Ho6 1 0.33091100 0.16545550 0.75000000 1.0
Ho Ho7 1 0.83454450 0.16545550 0.75000000 1.0
| [
[
1.4232447500000016,
4.19035981907797,
2.11361818875601e-7
],
[
4.269734250000001,
2.0951799095389854,
3.6289582656809096
],
[
4.269734250000002,
5.245565752818635,
-1.8276628204088554
],
[
4.269734250000001,
2.079954237136364,
0.000003733871085952671
]... | [
[
5.692979,
0,
3.48594425498155e-16
],
[
2.406462066084466e-15,
6.285539728616953,
-3.6289578429572713
],
[
0,
0,
7.25791632
]
] | [
61,
61,
67,
67,
67,
67,
67,
67
] | [
1,
1,
1
] | 0.017753 | 0 | 0.017753 | 194 | 194 | [
"Pm",
"Ho"
] |
mp-1224267 | mp-1224267 | HfU(TaC2)2 | # generated using pymatgen
data_HfU(TaC2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08205873
_cell_length_b 11.08205873
_cell_length_c 11.08205852
_cell_angle_alpha 16.74860896
_cell_angle_beta 16.74860896
_cell_angle_gamma 16.74861033
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfU(TaC2)2
_chemical_formula_sum 'Hf1 U1 Ta2 C4'
_cell_volume 98.57795199
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.99576200 0.99576200 0.99576200 1
U U1 1 0.75094000 0.75094000 0.75094000 1
Ta Ta2 1 0.50357500 0.50357500 0.50357500 1
Ta Ta3 1 0.24911900 0.24911900 0.24911900 1
C C4 1 0.87679000 0.87679000 0.87679000 1
C C5 1 0.62035800 0.62035800 0.62035800 1
C C6 1 0.37067600 0.37067600 0.37067600 1
C C7 1 0.13278000 0.13278000 0.13278000 1
| # generated using pymatgen
data_HfU(TaC2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22796785
_cell_length_b 3.22796785
_cell_length_c 32.77268510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfU(TaC2)2
_chemical_formula_sum 'Hf3 U3 Ta6 C12'
_cell_volume 295.73386483
_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
Hf Hf0 1 0.66666667 0.33333333 0.32909533 1.0
Hf Hf1 1 0.33333333 0.66666667 0.66242867 1.0
Hf Hf2 1 0.00000000 0.00000000 0.99576200 1.0
U U3 1 0.66666667 0.33333333 0.08427333 1.0
U U4 1 0.33333333 0.66666667 0.41760667 1.0
U U5 1 0.00000000 0.00000000 0.75094000 1.0
Ta Ta6 1 0.33333333 0.66666667 0.17024167 1.0
Ta Ta7 1 0.00000000 0.00000000 0.24911900 1.0
Ta Ta8 1 0.00000000 0.00000000 0.50357500 1.0
Ta Ta9 1 0.66666667 0.33333333 0.58245233 1.0
Ta Ta10 1 0.66666667 0.33333333 0.83690833 1.0
Ta Ta11 1 0.33333333 0.66666667 0.91578567 1.0
C C12 1 0.66666667 0.33333333 0.21012333 1.0
C C13 1 0.33333333 0.66666667 0.28702467 1.0
C C14 1 0.33333333 0.66666667 0.03734267 1.0
C C15 1 0.00000000 0.00000000 0.13278000 1.0
C C16 1 0.33333333 0.66666667 0.54345667 1.0
C C17 1 0.00000000 0.00000000 0.62035800 1.0
C C18 1 0.00000000 0.00000000 0.37067600 1.0
C C19 1 0.66666667 0.33333333 0.46611333 1.0
C C20 1 0.00000000 0.00000000 0.87679000 1.0
C C21 1 0.66666667 0.33333333 0.95369133 1.0
C C22 1 0.66666667 0.33333333 0.70400933 1.0
C C23 1 0.33333333 0.66666667 0.79944667 1.0
| [
[
4.735567612333943,
2.773582801204722,
1.0771504130677532
],
[
3.5712621518054024,
2.0916587183851902,
8.98635469533826
],
[
2.394862889305944,
1.402651395731779,
5.89565445720772
],
[
1.1847407995254082,
0.6938928919293156,
3.0340356233855332
],
[
... | [
[
3.193550331080715,
0,
0.47011892452437143
],
[
1.5621720326306365,
2.7853872724654303,
0.47011892452437143
],
[
0,
0,
11.08205852
]
] | [
72,
92,
73,
73,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.60117 | 0 | 0.044023 | 160 | 160 | [
"C",
"Hf",
"Ta",
"U"
] |
mp-1025508 | mp-1025508 | ErGa2Ni | # generated using pymatgen
data_ErGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40476491
_cell_length_b 5.40476491
_cell_length_c 6.66291900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.46077387
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa2Ni
_chemical_formula_sum 'Er2 Ga4 Ni2'
_cell_volume 136.51560793
_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 0.57112000 0.42888000 0.25000000 1
Er Er1 1 0.42888000 0.57112000 0.75000000 1
Ga Ga2 1 0.85722700 0.14277300 0.05446700 1
Ga Ga3 1 0.14277300 0.85722700 0.94553300 1
Ga Ga4 1 0.14277300 0.85722700 0.55446700 1
Ga Ga5 1 0.85722700 0.14277300 0.44553300 1
Ni Ni6 1 0.28622400 0.71377600 0.25000000 1
Ni Ni7 1 0.71377600 0.28622400 0.75000000 1
| # generated using pymatgen
data_ErGa2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09643800
_cell_length_b 10.00325600
_cell_length_c 6.66291900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa2Ni
_chemical_formula_sum 'Er4 Ga8 Ni4'
_cell_volume 273.03121595
_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 0.42888000 0.75000000 1.0
Er Er1 1 0.50000000 0.07112000 0.25000000 1.0
Er Er2 1 0.50000000 0.92888000 0.75000000 1.0
Er Er3 1 0.00000000 0.57112000 0.25000000 1.0
Ga Ga4 1 0.00000000 0.14277300 0.55446700 1.0
Ga Ga5 1 0.50000000 0.35722700 0.44553300 1.0
Ga Ga6 1 0.50000000 0.35722700 0.05446700 1.0
Ga Ga7 1 0.00000000 0.14277300 0.94553300 1.0
Ga Ga8 1 0.50000000 0.64277300 0.55446700 1.0
Ga Ga9 1 0.00000000 0.85722700 0.44553300 1.0
Ga Ga10 1 0.00000000 0.85722700 0.05446700 1.0
Ga Ga11 1 0.50000000 0.64277300 0.94553300 1.0
Ni Ni12 1 0.50000000 0.21377600 0.75000000 1.0
Ni Ni13 1 0.00000000 0.28622400 0.25000000 1.0
Ni Ni14 1 0.00000000 0.71377600 0.75000000 1.0
Ni Ni15 1 0.50000000 0.78622400 0.25000000 1.0
| [
[
-1.4668370513517346e-15,
4.290196434018409,
4.997189250000001
],
[
2.0482190003444294,
0.711431566842448,
1.6657297500000006
],
[
-1.011251150167389e-15,
1.4281948691338133,
6.300009790827
],
[
2.048219000344429,
3.5734331317270427,
0.3629092091730015
... | [
[
4.0964380006888605,
0,
1.160426441735303e-15
],
[
-2.048219000344432,
5.0016280008608565,
3.3094640235877165e-16
],
[
0,
0,
6.662919
]
] | [
68,
68,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.65539 | 0 | 0 | 63 | 63 | [
"Er",
"Ga",
"Ni"
] |
mp-1186420 | mp-1186420 | PaFe3 | # generated using pymatgen
data_PaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38494460
_cell_length_b 5.38494460
_cell_length_c 4.70101600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000743
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaFe3
_chemical_formula_sum 'Pa2 Fe6'
_cell_volume 118.05511499
_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
Pa Pa0 1 0.66666700 0.33333300 0.25000000 1
Pa Pa1 1 0.33333300 0.66666700 0.75000000 1
Fe Fe2 1 0.84421300 0.15578700 0.75000000 1
Fe Fe3 1 0.31157500 0.15578700 0.75000000 1
Fe Fe4 1 0.84421300 0.68842500 0.75000000 1
Fe Fe5 1 0.15578700 0.84421300 0.25000000 1
Fe Fe6 1 0.68842500 0.84421300 0.25000000 1
Fe Fe7 1 0.15578700 0.31157500 0.25000000 1
| # generated using pymatgen
data_PaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38494460
_cell_length_b 5.38494460
_cell_length_c 4.70101600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaFe3
_chemical_formula_sum 'Pa2 Fe6'
_cell_volume 118.05512363
_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
Pa Pa0 1 0.66666667 0.33333333 0.25000000 1.0
Pa Pa1 1 0.33333333 0.66666667 0.75000000 1.0
Fe Fe2 1 0.84421300 0.15578700 0.75000000 1.0
Fe Fe3 1 0.31157400 0.15578700 0.75000000 1.0
Fe Fe4 1 0.84421300 0.68842600 0.75000000 1.0
Fe Fe5 1 0.15578700 0.84421300 0.25000000 1.0
Fe Fe6 1 0.68842600 0.84421300 0.25000000 1.0
Fe Fe7 1 0.15578700 0.31157400 0.25000000 1.0
| [
[
3.5257620000000007,
1.5544994908058238,
2.6924725015843354
],
[
1.1752540000000011,
3.1089989816116463,
4.031686721993806e-7
],
[
1.1752540000000002,
0.7265124365225003,
1.2583566408129558
],
[
1.1752540000000014,
3.2104689358739966,
2.6924700238547894
... | [
[
4.701016,
0,
2.878542098570247e-16
],
[
1.7854524278991165e-15,
4.663498472417469,
-2.6924716952469914
],
[
0,
0,
5.3849446
]
] | [
91,
91,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.00533 | 0 | 0.004924 | 194 | 194 | [
"Fe",
"Pa"
] |
mp-861628 | mp-861628 | Er2TlCd | # generated using pymatgen
data_Er2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28966360
_cell_length_b 5.28966360
_cell_length_c 5.28966360
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlCd
_chemical_formula_sum 'Er2 Tl1 Cd1'
_cell_volume 104.65721230
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Er2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48071400
_cell_length_b 7.48071400
_cell_length_c 7.48071400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlCd
_chemical_formula_sum 'Er8 Tl4 Cd4'
_cell_volume 418.62884979
_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 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.580983055073847,
3.239244182743385,
7.934495399999998
],
[
1.5269943516912823,
1.079748060914462,
2.6448318
],
[
0,
0,
0
],
[
3.053988703382565,
2.1594961218289233,
5.289663599999999
]
] | [
[
4.580983055073847,
0,
2.644831799999999
],
[
1.5269943516912814,
4.3189922436578465,
2.644831799999999
],
[
0,
0,
5.289663599999999
]
] | [
68,
68,
81,
48
] | [
1,
1,
1
] | -0.320208 | 0 | 0 | 225 | 225 | [
"Er",
"Tl",
"Cd"
] |
mp-1224186 | mp-1224186 | Ho2VFeO6 | # generated using pymatgen
data_Ho2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62167500
_cell_length_b 5.27090900
_cell_length_c 9.23098512
_cell_angle_alpha 55.10815063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2VFeO6
_chemical_formula_sum 'Ho4 V2 Fe2 O12'
_cell_volume 224.35547828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.56757900 0.73195300 0.74913900 1
Ho Ho1 1 0.06757900 0.26804700 0.75086100 1
Ho Ho2 1 0.43242100 0.26804700 0.25086100 1
Ho Ho3 1 0.93242100 0.73195300 0.24913900 1
V V4 1 0.00000000 0.50000000 0.00000000 1
V V5 1 0.50000000 0.50000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.95599700 0.86389900 0.74867100 1
O O9 1 0.45599700 0.13610100 0.75132900 1
O O10 1 0.04400300 0.13610100 0.25132900 1
O O11 1 0.54400300 0.86389900 0.24867100 1
O O12 1 0.80205900 0.24749600 0.94333800 1
O O13 1 0.30205900 0.75250400 0.55666200 1
O O14 1 0.18950100 0.35979400 0.44392100 1
O O15 1 0.68950100 0.64020600 0.05607900 1
O O16 1 0.19794100 0.75250400 0.05666200 1
O O17 1 0.69794100 0.24749600 0.44333800 1
O O18 1 0.81049900 0.64020600 0.55607900 1
O O19 1 0.31049900 0.35979400 0.94392100 1
| # generated using pymatgen
data_Ho2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27090900
_cell_length_b 5.62167500
_cell_length_c 9.23098512
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.89184937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2VFeO6
_chemical_formula_sum 'Ho4 V2 Fe2 O12'
_cell_volume 224.35547837
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.26804700 0.43242100 0.74913900 1.0
Ho Ho1 1 0.73195300 0.93242100 0.75086100 1.0
Ho Ho2 1 0.73195300 0.56757900 0.25086100 1.0
Ho Ho3 1 0.26804700 0.06757900 0.24913900 1.0
V V4 1 0.50000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.13610100 0.04400300 0.74867100 1.0
O O9 1 0.86389900 0.54400300 0.75132900 1.0
O O10 1 0.86389900 0.95599700 0.25132900 1.0
O O11 1 0.13610100 0.45599700 0.24867100 1.0
O O12 1 0.75250400 0.19794100 0.94333800 1.0
O O13 1 0.24749600 0.69794100 0.55666200 1.0
O O14 1 0.64020600 0.81049900 0.44392100 1.0
O O15 1 0.35979400 0.31049900 0.05607900 1.0
O O16 1 0.24749600 0.80205900 0.05666200 1.0
O O17 1 0.75250400 0.30205900 0.44333800 1.0
O O18 1 0.35979400 0.18950100 0.55607900 1.0
O O19 1 0.64020600 0.68950100 0.94392100 1.0
| [
[
2.5357901633492657,
3.1907446748249995,
1.8962345691210576
],
[
0.09966226918886144,
0.37990717482499997,
1.8862477813576068
],
[
2.7351147017269897,
2.430930325175,
5.668730131836271
],
[
5.171242595887395,
5.241767825175,
5.6787169195997205
],
[
... | [
[
5.270904865076257,
0,
-0.006602241773694081
],
[
-3.4422831472983484e-16,
5.621675,
3.4422831472983484e-16
],
[
0,
0,
7.571566942731021
]
] | [
67,
67,
67,
67,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.07072 | 0 | 0.023589 | 14 | 14 | [
"Fe",
"Ho",
"O",
"V"
] |
mp-984761 | mp-984761 | CsRb2Sb | # generated using pymatgen
data_CsRb2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40735476
_cell_length_b 6.40735476
_cell_length_c 6.40735476
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2Sb
_chemical_formula_sum 'Cs1 Rb2 Sb1'
_cell_volume 186.00358449
_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 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_CsRb2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06136800
_cell_length_b 9.06136800
_cell_length_c 9.06136800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2Sb
_chemical_formula_sum 'Cs4 Rb8 Sb4'
_cell_volume 744.01433809
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.6992879954794304,
2.615791627165495,
6.40735476
],
[
5.548931993219145,
3.9236874407482425,
9.61103214
],
[
1.849643997739717,
1.3078958135827474,
3.20367738
],
[
0,
0,
0
]
] | [
[
5.548931993219144,
0,
3.2036773800000007
],
[
1.8496439977397148,
5.23158325433099,
3.2036773800000002
],
[
0,
0,
6.407354759999999
]
] | [
55,
37,
37,
51
] | [
1,
1,
1
] | -0.378751 | 0.6602 | 0.002607 | 225 | 225 | [
"Cs",
"Rb",
"Sb"
] |
mp-5052 | mp-5052 | TiCdO3 | # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35976500
_cell_length_b 5.49431800
_cell_length_c 7.81224500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdO3
_chemical_formula_sum 'Ti4 Cd4 O12'
_cell_volume 230.05696972
_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
Ti Ti0 1 0.49865500 0.01005600 0.51029000 1
Ti Ti1 1 0.50134500 0.98994400 0.01029000 1
Ti Ti2 1 0.00134500 0.51005600 0.51029000 1
Ti Ti3 1 0.99865500 0.48994400 0.01029000 1
Cd Cd4 1 0.51081600 0.46279100 0.75809400 1
Cd Cd5 1 0.48918400 0.53720900 0.25809400 1
Cd Cd6 1 0.98918400 0.96279100 0.75809400 1
Cd Cd7 1 0.01081600 0.03720900 0.25809400 1
O O8 1 0.79306000 0.22142100 0.94411400 1
O O9 1 0.20694000 0.77857900 0.44411400 1
O O10 1 0.70694000 0.72142100 0.94411400 1
O O11 1 0.29306000 0.27857900 0.44411400 1
O O12 1 0.80190000 0.18936700 0.54110700 1
O O13 1 0.19810000 0.81063300 0.04110700 1
O O14 1 0.69810000 0.68936700 0.54110700 1
O O15 1 0.30190000 0.31063300 0.04110700 1
O O16 1 0.90672700 0.47028000 0.24149500 1
O O17 1 0.09327300 0.52972000 0.74149500 1
O O18 1 0.59327300 0.97028000 0.24149500 1
O O19 1 0.40672700 0.02972000 0.74149500 1
| # generated using pymatgen
data_TiCdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35976500
_cell_length_b 5.49431800
_cell_length_c 7.81224500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCdO3
_chemical_formula_sum 'Ti4 Cd4 O12'
_cell_volume 230.05696972
_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
Ti Ti0 1 0.49865500 0.01005600 0.48971000 1.0
Ti Ti1 1 0.50134500 0.98994400 0.98971000 1.0
Ti Ti2 1 0.00134500 0.51005600 0.48971000 1.0
Ti Ti3 1 0.99865500 0.48994400 0.98971000 1.0
Cd Cd4 1 0.51081600 0.46279100 0.24190600 1.0
Cd Cd5 1 0.48918400 0.53720900 0.74190600 1.0
Cd Cd6 1 0.98918400 0.96279100 0.24190600 1.0
Cd Cd7 1 0.01081600 0.03720900 0.74190600 1.0
O O8 1 0.79306000 0.22142100 0.05588600 1.0
O O9 1 0.20694000 0.77857900 0.55588600 1.0
O O10 1 0.70694000 0.72142100 0.05588600 1.0
O O11 1 0.29306000 0.27857900 0.55588600 1.0
O O12 1 0.80190000 0.18936700 0.45889300 1.0
O O13 1 0.19810000 0.81063300 0.95889300 1.0
O O14 1 0.69810000 0.68936700 0.45889300 1.0
O O15 1 0.30190000 0.31063300 0.95889300 1.0
O O16 1 0.90672700 0.47028000 0.75850500 1.0
O O17 1 0.09327300 0.52972000 0.25850500 1.0
O O18 1 0.59327300 0.97028000 0.75850500 1.0
O O19 1 0.40672700 0.02972000 0.25850500 1.0
| [
[
2.6726736160750004,
0.055250861808,
3.98651050105
],
[
2.687091383925,
5.439067138192,
0.0803880010500005
],
[
0.007208883924999829,
2.8024098618079996,
3.98651050105
],
[
5.352556116075,
2.691908138192,
0.08038800105000049
],
[
2.737853718240000... | [
[
5.359765,
0,
3.281909525716007e-16
],
[
-3.3642994760988437e-16,
5.494318,
3.3642994760988437e-16
],
[
0,
0,
7.812245
]
] | [
22,
22,
22,
22,
48,
48,
48,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.64014 | 2.4156 | 0.038745 | 33 | 33 | [
"Cd",
"O",
"Ti"
] |
mp-1211071 | mp-1211071 | Nd12InCo6 | # generated using pymatgen
data_Nd12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66788545
_cell_length_b 8.66788545
_cell_length_c 8.66788545
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12InCo6
_chemical_formula_sum 'Nd12 In1 Co6'
_cell_volume 501.32296511
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.80887100 0.69399000 0.50286100 1
Nd Nd1 1 0.19112900 0.30601000 0.49713900 1
Nd Nd2 1 0.19112900 0.69399000 0.88511900 1
Nd Nd3 1 0.80887100 0.30601000 0.11488100 1
Nd Nd4 1 0.69399000 0.50286100 0.80887100 1
Nd Nd5 1 0.30601000 0.49713900 0.19112900 1
Nd Nd6 1 0.69399000 0.88511900 0.19112900 1
Nd Nd7 1 0.30601000 0.11488100 0.80887100 1
Nd Nd8 1 0.50286100 0.80887100 0.69399000 1
Nd Nd9 1 0.49713900 0.19112900 0.30601000 1
Nd Nd10 1 0.11488100 0.80887100 0.30601000 1
Nd Nd11 1 0.88511900 0.19112900 0.69399000 1
In In12 1 0.00000000 0.00000000 0.00000000 1
Co Co13 1 0.88822100 0.38822100 0.50000000 1
Co Co14 1 0.11177900 0.61177900 0.50000000 1
Co Co15 1 0.38822100 0.50000000 0.88822100 1
Co Co16 1 0.61177900 0.50000000 0.11177900 1
Co Co17 1 0.50000000 0.88822100 0.38822100 1
Co Co18 1 0.50000000 0.11177900 0.61177900 1
| # generated using pymatgen
data_Nd12InCo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00881200
_cell_length_b 10.00881200
_cell_length_c 10.00881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12InCo6
_chemical_formula_sum 'Nd24 In2 Co12'
_cell_volume 1002.64592911
_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 0.30887100 0.50000000 0.19399000 1.0
Nd Nd1 1 0.19112900 0.00000000 0.30601000 1.0
Nd Nd2 1 0.19112900 0.00000000 0.69399000 1.0
Nd Nd3 1 0.30887100 0.50000000 0.80601000 1.0
Nd Nd4 1 0.50000000 0.19399000 0.30887100 1.0
Nd Nd5 1 0.00000000 0.30601000 0.19112900 1.0
Nd Nd6 1 0.00000000 0.69399000 0.19112900 1.0
Nd Nd7 1 0.50000000 0.80601000 0.30887100 1.0
Nd Nd8 1 0.19399000 0.30887100 0.50000000 1.0
Nd Nd9 1 0.30601000 0.19112900 0.00000000 1.0
Nd Nd10 1 0.80601000 0.30887100 0.50000000 1.0
Nd Nd11 1 0.69399000 0.19112900 0.00000000 1.0
Nd Nd12 1 0.80887100 0.00000000 0.69399000 1.0
Nd Nd13 1 0.69112900 0.50000000 0.80601000 1.0
Nd Nd14 1 0.69112900 0.50000000 0.19399000 1.0
Nd Nd15 1 0.80887100 0.00000000 0.30601000 1.0
Nd Nd16 1 0.00000000 0.69399000 0.80887100 1.0
Nd Nd17 1 0.50000000 0.80601000 0.69112900 1.0
Nd Nd18 1 0.50000000 0.19399000 0.69112900 1.0
Nd Nd19 1 0.00000000 0.30601000 0.80887100 1.0
Nd Nd20 1 0.69399000 0.80887100 0.00000000 1.0
Nd Nd21 1 0.80601000 0.69112900 0.50000000 1.0
Nd Nd22 1 0.30601000 0.80887100 0.00000000 1.0
Nd Nd23 1 0.19399000 0.69112900 0.50000000 1.0
In In24 1 0.00000000 0.00000000 0.00000000 1.0
In In25 1 0.50000000 0.50000000 0.50000000 1.0
Co Co26 1 0.50000000 0.38822100 0.00000000 1.0
Co Co27 1 0.00000000 0.11177900 0.50000000 1.0
Co Co28 1 0.38822100 0.00000000 0.50000000 1.0
Co Co29 1 0.11177900 0.50000000 0.00000000 1.0
Co Co30 1 0.00000000 0.50000000 0.38822100 1.0
Co Co31 1 0.50000000 0.00000000 0.11177900 1.0
Co Co32 1 0.00000000 0.88822100 0.50000000 1.0
Co Co33 1 0.50000000 0.61177900 0.00000000 1.0
Co Co34 1 0.88822100 0.50000000 0.00000000 1.0
Co Co35 1 0.61177900 0.00000000 0.50000000 1.0
Co Co36 1 0.50000000 0.00000000 0.88822100 1.0
Co Co37 1 0.00000000 0.50000000 0.61177900 1.0
| [
[
3.2817313772377386,
1.3526770487675295,
0.6638502317398732
],
[
0.8043490103836592,
5.724621784834537,
2.2254449176196123
],
[
-2.366285927195042,
5.724621784834537,
-0.016532546477375714
],
[
6.452366314816441,
1.35267704876753,
2.905827695836861
],
... | [
[
8.1721607752428,
0,
-2.8892951512810243
],
[
-4.086080387621401,
7.077298833602066,
-2.8892951493594903
],
[
0,
0,
8.66788545
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
49,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.137314 | 0 | 0 | 204 | 204 | [
"Co",
"In",
"Nd"
] |
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