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-675510
|
mp-675510
|
As4Pd5Pb
|
# generated using pymatgen
data_As4Pd5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.72310211
_cell_length_b 6.81606979
_cell_length_c 6.88341192
_cell_angle_alpha 60.10400328
_cell_angle_beta 55.62289422
_cell_angle_gamma 29.59527156
_symmetry_Int_Tables_number 1
_chemical_formula_structural As4Pd5Pb
_chemical_formula_sum 'As8 Pd10 Pb2'
_cell_volume 377.12521230
_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
As As0 1 0.06004400 0.31129500 0.72124100 1
As As1 1 0.14012300 0.68388800 0.28006300 1
As As2 1 0.24258800 0.35027700 0.78017500 1
As As3 1 0.45282700 0.35333900 0.73236000 1
As As4 1 0.56137700 0.66376400 0.21353800 1
As As5 1 0.64259700 0.33149800 0.77780800 1
As As6 1 0.74043400 0.65888200 0.28360300 1
As As7 1 0.95077900 0.65385900 0.23174000 1
Pd Pd8 1 0.99857900 0.03444200 0.01542500 1
Pd Pd9 1 0.10268100 0.99019900 0.50158000 1
Pd Pd10 1 0.19565600 0.98889800 0.98742000 1
Pd Pd11 1 0.38206600 0.10360600 0.99622500 1
Pd Pd12 1 0.32176800 0.00959300 0.50061800 1
Pd Pd13 1 0.60006200 0.99843400 0.00850900 1
Pd Pd14 1 0.49906600 0.95309500 0.51408900 1
Pd Pd15 1 0.82186800 0.88054500 0.99623000 1
Pd Pd16 1 0.69276100 0.05977300 0.48846300 1
Pd Pd17 1 0.88446400 0.98407200 0.50366300 1
Pb Pb18 1 0.34846000 0.69019300 0.25276700 1
Pb Pb19 1 0.84955700 0.31074800 0.75313200 1
|
# generated using pymatgen
data_As4Pd5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93498175
_cell_length_b 6.81606979
_cell_length_c 9.73982465
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.82452466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural As4Pd5Pb
_chemical_formula_sum 'As16 Pd20 Pb4'
_cell_volume 754.29837175
_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
As As0 1 0.88974350 0.32292450 0.06004400 1.0
As As1 1 0.70919400 0.67512600 0.14012300 1.0
As As2 1 0.51048250 0.34773350 0.24258800 1.0
As As3 1 0.59169450 0.85248550 0.45282700 1.0
As As4 1 0.88974350 0.67707550 0.56004400 1.0
As As5 1 0.70919400 0.32487400 0.64012300 1.0
As As6 1 0.51048250 0.65226650 0.74258800 1.0
As As7 1 0.59169450 0.14751450 0.95282700 1.0
As As8 1 0.38974350 0.82292450 0.06004400 1.0
As As9 1 0.20919400 0.17512600 0.14012300 1.0
As As10 1 0.01048250 0.84773350 0.24258800 1.0
As As11 1 0.09169450 0.35248550 0.45282700 1.0
As As12 1 0.38974350 0.17707550 0.56004400 1.0
As As13 1 0.20919400 0.82487400 0.64012300 1.0
As As14 1 0.01048250 0.15226650 0.74258800 1.0
As As15 1 0.09169450 0.64751450 0.95282700 1.0
Pd Pd16 1 0.50610300 0.53950100 0.99857900 1.0
Pd Pd17 1 0.80123150 0.99859050 0.10268100 1.0
Pd Pd18 1 0.59063900 0.97264700 0.19565600 1.0
Pd Pd19 1 0.68824650 0.55778250 0.38206600 1.0
Pd Pd20 1 0.91029400 0.56522100 0.32176800 1.0
Pd Pd21 1 0.80123150 0.00140950 0.60268100 1.0
Pd Pd22 1 0.50610300 0.46049900 0.49857900 1.0
Pd Pd23 1 0.91029400 0.43477900 0.82176800 1.0
Pd Pd24 1 0.59063900 0.02735300 0.69565600 1.0
Pd Pd25 1 0.68824650 0.44221750 0.88206600 1.0
Pd Pd26 1 0.00610300 0.03950100 0.99857900 1.0
Pd Pd27 1 0.30123150 0.49859050 0.10268100 1.0
Pd Pd28 1 0.09063900 0.47264700 0.19565600 1.0
Pd Pd29 1 0.18824650 0.05778250 0.38206600 1.0
Pd Pd30 1 0.41029400 0.06522100 0.32176800 1.0
Pd Pd31 1 0.30123150 0.50140950 0.60268100 1.0
Pd Pd32 1 0.00610300 0.96049900 0.49857900 1.0
Pd Pd33 1 0.41029400 0.93477900 0.82176800 1.0
Pd Pd34 1 0.09063900 0.52735300 0.69565600 1.0
Pd Pd35 1 0.18824650 0.94221750 0.88206600 1.0
Pb Pb36 1 0.79971450 0.18862550 0.34846000 1.0
Pb Pb37 1 0.79971450 0.81137450 0.84846000 1.0
Pb Pb38 1 0.29971450 0.68862550 0.34846000 1.0
Pb Pb39 1 0.29971450 0.31137450 0.84846000 1.0
|
[
[
7.998250852282923,
4.43840759470851,
10.653808629088575
],
[
5.611852779588673,
2.3870376797073924,
9.192821829326306
],
[
1.0430540348373953,
0.12931449097109274,
7.4279574183398385
],
[
4.412205950142339,
1.052030164717465,
5.707086402905982
],
[
5.59967999559623,
4.402220215738873,
5.737868368045904
],
[
7.979192487191398,
2.3882817983878244,
4.320341227856457
],
[
5.780433857391737,
0.1365519667650202,
2.6236322598454063
],
[
2.4010364615683546,
1.0368735042636206,
0.8342975625242146
],
[
6.552146674202446,
0.07955542466103731,
0.09790213220116668
],
[
3.3999777918266165,
3.432750675600017,
9.874067716527225
],
[
3.593292038076008,
1.0400377695832586,
8.20072141056547
],
[
6.413282522060906,
2.149036071868623,
6.766949199084051
],
[
6.345197741927686,
4.6718985622173115,
8.165001815568585
],
[
3.364694070517484,
3.457235385703492,
5.037223529476599
],
[
0.28708102643540356,
0.07473233443415726,
4.9056058341958115
],
[
7.238180666571303,
4.647538832072602,
3.2942509234923776
],
[
3.1560697338558095,
1.0295167294181446,
3.3517201431155565
],
[
7.161408436597352,
2.204913475250938,
1.8983281387815247
],
[
2.1048563272975525,
3.4155148031049025,
7.463121544882166
],
[
4.671083488237356,
3.4238202894555467,
2.6080986841393385
]
] |
[
[
6.815798351812788,
0,
0.06082934798861291
],
[
3.3687511015230767,
5.680907216583589,
1.8570804749852576
],
[
0,
0,
9.739824649216716
]
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
82,
82
] |
[
1,
1,
1
] | -0.29182
| 0
| 0.050589
| 9
| 9
|
[
"As",
"Pb",
"Pd"
] |
mp-1178958
|
mp-1178958
|
U
|
# generated using pymatgen
data_U
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60767000
_cell_length_b 5.09781400
_cell_length_c 4.89063800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U
_chemical_formula_sum U8
_cell_volume 164.73954000
_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
U U0 1 0.79282100 0.31421900 0.25000000 1
U U1 1 0.29282100 0.18578100 0.25000000 1
U U2 1 0.20717900 0.68578100 0.75000000 1
U U3 1 0.70717900 0.81421900 0.75000000 1
U U4 1 0.54551700 0.70020300 0.25000000 1
U U5 1 0.04551700 0.79979700 0.25000000 1
U U6 1 0.45448300 0.29979700 0.75000000 1
U U7 1 0.95448300 0.20020300 0.75000000 1
|
# generated using pymatgen
data_U
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89063800
_cell_length_b 5.09781400
_cell_length_c 6.60767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U
_chemical_formula_sum U8
_cell_volume 164.73954000
_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
U U0 1 0.75000000 0.68578100 0.20717900 1.0
U U1 1 0.75000000 0.81421900 0.70717900 1.0
U U2 1 0.25000000 0.31421900 0.79282100 1.0
U U3 1 0.25000000 0.18578100 0.29282100 1.0
U U4 1 0.75000000 0.29979700 0.45448300 1.0
U U5 1 0.75000000 0.20020300 0.95448300 1.0
U U6 1 0.25000000 0.70020300 0.54551700 1.0
U U7 1 0.25000000 0.79979700 0.04551700 1.0
|
[
[
3.6679785000000003,
3.495983982734,
1.3689704629300004
],
[
3.6679785,
4.150737017266,
4.67280546293
],
[
1.2226595,
1.601830017266,
5.23869953707
],
[
1.2226595,
0.9470769827340003,
1.93486453707
],
[
3.6679785000000003,
1.5283093437580004,
3.0030736846099995
],
[
3.6679785000000003,
1.020597656242,
6.30690868461
],
[
1.2226594999999998,
3.5695046562419996,
3.6045963153900002
],
[
1.2226594999999998,
4.077216343758,
0.3007613153899998
]
] |
[
[
4.890638,
0,
2.994652086244207e-16
],
[
-3.121510798874282e-16,
5.097814,
3.121510798874282e-16
],
[
0,
0,
6.60767
]
] |
[
92,
92,
92,
92,
92,
92,
92,
92
] |
[
1,
1,
1
] | 0.039454
| 0
| 0.039454
| 62
| 62
|
[
"U"
] |
mp-570469
|
mp-570469
|
Pr5Tl3
|
# generated using pymatgen
data_Pr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53468634
_cell_length_b 9.53468634
_cell_length_c 9.53468634
_cell_angle_alpha 96.39601848
_cell_angle_beta 96.39601848
_cell_angle_gamma 141.00494302
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5Tl3
_chemical_formula_sum 'Pr10 Tl6'
_cell_volume 514.15959936
_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 0.58589800 0.28174700 0.86764600 1
Pr Pr1 1 0.41410200 0.71825300 0.13235400 1
Pr Pr2 1 0.28174700 0.41410200 0.69584900 1
Pr Pr3 1 0.91410200 0.78174700 0.69584900 1
Pr Pr4 1 0.78174700 0.08589800 0.86764600 1
Pr Pr5 1 0.25000000 0.75000000 0.50000000 1
Pr Pr6 1 0.75000000 0.25000000 0.50000000 1
Pr Pr7 1 0.08589800 0.21825300 0.30415100 1
Pr Pr8 1 0.71825300 0.58589800 0.30415100 1
Pr Pr9 1 0.21825300 0.91410200 0.13235400 1
Tl Tl10 1 0.33924600 0.16075400 0.50000000 1
Tl Tl11 1 0.16075400 0.66075400 0.82150800 1
Tl Tl12 1 0.75000000 0.75000000 0.00000000 1
Tl Tl13 1 0.83924600 0.33924600 0.17849200 1
Tl Tl14 1 0.66075400 0.83924600 0.50000000 1
Tl Tl15 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Pr5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.71085000
_cell_length_b 12.71085000
_cell_length_c 6.36471200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5Tl3
_chemical_formula_sum 'Pr20 Tl12'
_cell_volume 1028.31919928
_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 0.78174750 0.08589850 0.50000000 1.0
Pr Pr1 1 0.21825250 0.91410150 0.50000000 1.0
Pr Pr2 1 0.41410150 0.28174750 0.00000000 1.0
Pr Pr3 1 0.78174750 0.91410150 0.00000000 1.0
Pr Pr4 1 0.58589850 0.28174750 0.50000000 1.0
Pr Pr5 1 0.50000000 0.00000000 0.75000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr7 1 0.21825250 0.08589850 0.00000000 1.0
Pr Pr8 1 0.58589850 0.71825250 0.00000000 1.0
Pr Pr9 1 0.41410150 0.71825250 0.50000000 1.0
Pr Pr10 1 0.28174750 0.58589850 0.00000000 1.0
Pr Pr11 1 0.71825250 0.41410150 0.00000000 1.0
Pr Pr12 1 0.91410150 0.78174750 0.50000000 1.0
Pr Pr13 1 0.28174750 0.41410150 0.50000000 1.0
Pr Pr14 1 0.08589850 0.78174750 0.00000000 1.0
Pr Pr15 1 0.00000000 0.50000000 0.25000000 1.0
Pr Pr16 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr17 1 0.71825250 0.58589850 0.50000000 1.0
Pr Pr18 1 0.08589850 0.21825250 0.50000000 1.0
Pr Pr19 1 0.91410150 0.21825250 0.00000000 1.0
Tl Tl20 1 0.66075400 0.83924600 0.50000000 1.0
Tl Tl21 1 0.66075400 0.16075400 0.00000000 1.0
Tl Tl22 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl23 1 0.33924600 0.83924600 0.00000000 1.0
Tl Tl24 1 0.33924600 0.16075400 0.50000000 1.0
Tl Tl25 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl26 1 0.16075400 0.33924600 0.00000000 1.0
Tl Tl27 1 0.16075400 0.66075400 0.50000000 1.0
Tl Tl28 1 0.50000000 0.50000000 0.75000000 1.0
Tl Tl29 1 0.83924600 0.33924600 0.50000000 1.0
Tl Tl30 1 0.83924600 0.66075400 0.00000000 1.0
Tl Tl31 1 0.50000000 0.50000000 0.25000000 1.0
|
[
[
5.087317817573793,
7.798339977847077,
4.701251147283612
],
[
3.9122820599270223,
1.1895882530755313,
8.019923773637975
],
[
6.396780598934993,
6.254240871559266,
10.537631215461627
],
[
2.6028192784195987,
6.254240871559267,
2.1835437054081885
],
[
3.91227605991928,
7.798339977847077,
8.019921649215068
],
[
2.9998666257713875,
4.493964115461305,
5.829506030285167
],
[
5.999733251729428,
4.493964115461304,
6.891668890636422
],
[
6.396780599081215,
2.733687359363342,
10.5376312155134
],
[
2.602819278565823,
2.7336873593633424,
2.1835437054599636
],
[
5.087323817581535,
1.1895882530755315,
4.701253271706522
],
[
5.464281057928925,
4.493964115461304,
3.636603381565886
],
[
7.499666564588428,
7.38365494512877,
7.422750320769554
],
[
4.499799938937061,
4.628312070237698e-16,
11.127930630526883
],
[
1.4999333129123884,
1.6042732857938384,
5.298424600152036
],
[
3.5353188195718905,
4.493964115461305,
9.084571539355702
],
[
1.4999333129790202,
1.3348830887115512e-16,
10.065767770175627
]
] |
[
[
5.999733251916081,
0,
2.1243257207025104
],
[
2.9998666255847346,
8.98792823092261,
1.0621628602190782
],
[
0,
0,
9.53468634
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.319834
| 0
| 0
| 140
| 140
|
[
"Pr",
"Tl"
] |
mp-773511
|
mp-773511
|
Co5NiO12
|
# generated using pymatgen
data_Co5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89660383
_cell_length_b 4.90154465
_cell_length_c 9.61798881
_cell_angle_alpha 89.97517773
_cell_angle_beta 89.95031583
_cell_angle_gamma 60.03334673
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co5NiO12
_chemical_formula_sum 'Co5 Ni1 O12'
_cell_volume 199.98089238
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.16666100 0.66667800 0.50000000 1
Co Co1 1 0.66666100 0.66667700 0.00000000 1
Co Co2 1 0.33333900 0.33332300 0.00000000 1
Co Co3 1 0.83333900 0.33332200 0.50000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.99982400 0.66769100 0.09817600 1
O O7 1 0.33248600 0.66769100 0.90182400 1
O O8 1 0.16728800 0.33293000 0.40185100 1
O O9 1 0.50021800 0.66707000 0.40185100 1
O O10 1 0.49978200 0.33293000 0.59814900 1
O O11 1 0.16683400 0.00000000 0.59815200 1
O O12 1 0.83271200 0.66707000 0.59814900 1
O O13 1 0.66751400 0.33230900 0.09817600 1
O O14 1 0.33233800 0.00000000 0.09822500 1
O O15 1 0.00017600 0.33230900 0.90182400 1
O O16 1 0.66766200 0.00000000 0.90177500 1
O O17 1 0.83316600 0.00000000 0.40184800 1
|
# generated using pymatgen
data_Co5NiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89660383
_cell_length_b 8.49257568
_cell_length_c 9.61798881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04968417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co5NiO12
_chemical_formula_sum 'Co10 Ni2 O24'
_cell_volume 399.96178490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.33333333 0.50000000 1.0
Co Co1 1 0.00000000 0.33333333 0.00000000 1.0
Co Co2 1 0.50000000 0.16666667 0.00000000 1.0
Co Co3 1 0.00000000 0.16666667 0.50000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.83333333 0.50000000 1.0
Co Co6 1 0.50000000 0.83333333 0.00000000 1.0
Co Co7 1 0.00000000 0.66666667 0.00000000 1.0
Co Co8 1 0.50000000 0.66666667 0.50000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.66633050 0.33384550 0.09817600 1.0
O O13 1 0.33366950 0.33384550 0.90182400 1.0
O O14 1 0.66624700 0.16646500 0.40185100 1.0
O O15 1 0.16624700 0.33353500 0.40185100 1.0
O O16 1 0.33375300 0.16646500 0.59814900 1.0
O O17 1 0.83316600 0.00000000 0.59815200 1.0
O O18 1 0.83375300 0.33353500 0.59814900 1.0
O O19 1 0.16633050 0.16615450 0.09817600 1.0
O O20 1 0.66766200 0.00000000 0.09822500 1.0
O O21 1 0.83366950 0.16615450 0.90182400 1.0
O O22 1 0.33233800 0.00000000 0.90177500 1.0
O O23 1 0.16683400 0.00000000 0.40184800 1.0
O O24 1 0.16633050 0.83384550 0.09817600 1.0
O O25 1 0.83366950 0.83384550 0.90182400 1.0
O O26 1 0.16624700 0.66646500 0.40185100 1.0
O O27 1 0.66624700 0.83353500 0.40185100 1.0
O O28 1 0.83375300 0.66646500 0.59814900 1.0
O O29 1 0.33316600 0.50000000 0.59815200 1.0
O O30 1 0.33375300 0.83353500 0.59814900 1.0
O O31 1 0.66633050 0.66615450 0.09817600 1.0
O O32 1 0.16766200 0.50000000 0.09822500 1.0
O O33 1 0.33366950 0.66615450 0.90182400 1.0
O O34 1 0.83233800 0.50000000 0.90177500 1.0
O O35 1 0.66683400 0.50000000 0.40184800 1.0
|
[
[
2.448272874710416,
2.830858560154744,
4.811117729628898
],
[
4.896601616617511,
2.830858560154744,
0.004246399189582567
],
[
2.4483008083087556,
1.415429280077372,
0.0021231995947912836
],
[
4.896629550215852,
1.415429280077372,
4.813240679155476
],
[
2.448300994495825,
0,
4.811117455499446
],
[
0,
0,
0
],
[
6.5304483534112086,
2.835208174332422,
0.9499188634555621
],
[
3.262759775281499,
2.835208174332422,
8.676562750086044
],
[
1.6342554176701474,
1.4137166106484786,
3.8664157191489332
],
[
4.082556225528331,
2.832571229583638,
3.868538919104535
],
[
3.2623461993979372,
1.4137166106484786,
5.755819489679839
],
[
0.816919696231433,
0,
5.753727636693169
],
[
5.710647007256121,
2.832571229583638,
5.757942689635441
],
[
4.082142649644769,
1.4110796658996945,
0.9477956586983298
],
[
1.627326911817507,
0,
0.9461380915760196
],
[
0.8144540715150596,
1.4110796658996945,
8.674439545328811
],
[
3.269275077174143,
0,
8.676096819422872
],
[
4.079682292760217,
0,
3.8685072743057223
]
] |
[
[
4.89660198899165,
0,
0.004246100998891373
],
[
2.448300435934618,
4.2462878402321165,
0.002123497785482477
],
[
0,
0,
9.61798881
]
] |
[
27,
27,
27,
27,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.003404
| 1.1467
| 0.034259
| 12
| 12
|
[
"Co",
"Ni",
"O"
] |
mp-24242
|
mp-24242
|
CuHOF
|
# generated using pymatgen
data_CuHOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46915900
_cell_length_b 5.07660400
_cell_length_c 5.39002939
_cell_angle_alpha 65.66366934
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHOF
_chemical_formula_sum 'Cu4 H4 O4 F4'
_cell_volume 161.28663721
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.37973600 0.01221600 0.75897900 1
Cu Cu1 1 0.87973600 0.98778400 0.74102100 1
Cu Cu2 1 0.62026400 0.98778400 0.24102100 1
Cu Cu3 1 0.12026400 0.01221600 0.25897900 1
H H4 1 0.13521100 0.61250600 0.75289300 1
H H5 1 0.63521100 0.38749400 0.74710700 1
H H6 1 0.86478900 0.38749400 0.24710700 1
H H7 1 0.36478900 0.61250600 0.25289300 1
O O8 1 0.36031200 0.83136400 0.16386200 1
O O9 1 0.86031200 0.16863600 0.33613800 1
O O10 1 0.63968800 0.16863600 0.83613800 1
O O11 1 0.13968800 0.83136400 0.66386200 1
F F12 1 0.39132600 0.28223600 0.37132700 1
F F13 1 0.89132600 0.71776400 0.12867300 1
F F14 1 0.60867400 0.71776400 0.62867300 1
F F15 1 0.10867400 0.28223600 0.87132700 1
|
# generated using pymatgen
data_CuHOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07660400
_cell_length_b 6.46915900
_cell_length_c 5.39002939
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.33633066
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHOF
_chemical_formula_sum 'Cu4 H4 O4 F4'
_cell_volume 161.28663727
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.98778400 0.62026400 0.75897900 1.0
Cu Cu1 1 0.01221600 0.12026400 0.74102100 1.0
Cu Cu2 1 0.01221600 0.37973600 0.24102100 1.0
Cu Cu3 1 0.98778400 0.87973600 0.25897900 1.0
H H4 1 0.38749400 0.86478900 0.75289300 1.0
H H5 1 0.61250600 0.36478900 0.74710700 1.0
H H6 1 0.61250600 0.13521100 0.24710700 1.0
H H7 1 0.38749400 0.63521100 0.25289300 1.0
O O8 1 0.16863600 0.63968800 0.16386200 1.0
O O9 1 0.83136400 0.13968800 0.33613800 1.0
O O10 1 0.83136400 0.36031200 0.83613800 1.0
O O11 1 0.16863600 0.86031200 0.66386200 1.0
F F12 1 0.71776400 0.60867400 0.37132700 1.0
F F13 1 0.28223600 0.10867400 0.12867300 1.0
F F14 1 0.28223600 0.39132600 0.62867300 1.0
F F15 1 0.71776400 0.89132600 0.87132700 1.0
|
[
[
3.328752399162564,
3.7274088655280835,
4.012586437976
],
[
-1.5839318998393324,
3.6392156369840087,
0.7780069379760005
],
[
-0.47333739961374327,
1.1836741361466445,
2.4565725620239998
],
[
4.439346899388153,
1.2718673646907193,
5.691152062024001
],
[
0.2948359402593107,
3.6975200143798914,
5.594457542451001
],
[
1.4499845590639213,
3.6691044881322012,
2.359878042451
],
[
2.5605790592895104,
1.2135629872948372,
0.8747014575489994
],
[
1.4054304404849,
1.2419785135425268,
4.109280957549
],
[
0.49212972015206896,
0.8047398828204243,
4.138243382392
],
[
3.473879779622341,
1.6508016180169398,
0.9036638823919999
],
[
2.363285279396752,
4.106343118854304,
2.330915617608
],
[
-0.6184647800735198,
3.2602813836577877,
5.565495117608
],
[
2.819016145485465,
1.823617717762872,
3.937608885166
],
[
1.1469933542889454,
0.6319237830744924,
0.7030293851659998
],
[
0.03639885406335657,
3.087465283911856,
2.5315501148340003
],
[
1.7084216452598764,
4.279159218600236,
5.766129614834001
]
] |
[
[
5.076603999999999,
0,
3.108523419569324e-16
],
[
-2.221189000451178,
4.911083001674728,
3.3004411198868303e-16
],
[
0,
0,
6.469159
]
] |
[
29,
29,
29,
29,
1,
1,
1,
1,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.418963
| 0
| 0
| 14
| 14
|
[
"Cu",
"F",
"H",
"O"
] |
mp-1222110
|
mp-1222110
|
MnGa2Ni9
|
# generated using pymatgen
data_MnGa2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57321800
_cell_length_b 3.57321800
_cell_length_c 10.69683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa2Ni9
_chemical_formula_sum 'Mn1 Ga2 Ni9'
_cell_volume 136.57595367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.00000000 0.33339400 1
Ga Ga2 1 0.00000000 0.00000000 0.66660600 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.50000000 0.33073100 1
Ni Ni5 1 0.50000000 0.50000000 0.66926900 1
Ni Ni6 1 0.50000000 0.00000000 0.16168200 1
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1
Ni Ni8 1 0.50000000 0.00000000 0.83831800 1
Ni Ni9 1 0.00000000 0.50000000 0.16168200 1
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1
Ni Ni11 1 0.00000000 0.50000000 0.83831800 1
|
# generated using pymatgen
data_MnGa2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57321800
_cell_length_b 3.57321800
_cell_length_c 10.69683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGa2Ni9
_chemical_formula_sum 'Mn1 Ga2 Ni9'
_cell_volume 136.57595367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Ga Ga1 1 0.00000000 0.00000000 0.33339400 1.0
Ga Ga2 1 0.00000000 0.00000000 0.66660600 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.33073100 1.0
Ni Ni5 1 0.50000000 0.50000000 0.66926900 1.0
Ni Ni6 1 0.50000000 0.00000000 0.16168200 1.0
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.83831800 1.0
Ni Ni9 1 0.00000000 0.50000000 0.16168200 1.0
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.83831800 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.5662599412020004
],
[
0,
0,
7.131221999999999
],
[
1.786609,
1.786609,
2.1879649931778534e-16
],
[
1.786609,
1.786609,
3.537774274923
],
[
1.786609,
1.786609,
7.159058725077
],
[
1.786609,
0,
1.729485353106
],
[
1.786609,
0,
5.3484165
],
[
1.786609,
0,
8.967347646894
],
[
-1.0939824965889267e-16,
1.786609,
1.729485353106
],
[
-1.0939824965889267e-16,
1.786609,
5.3484165
],
[
-1.0939824965889267e-16,
1.786609,
8.967347646894
]
] |
[
[
3.573218,
0,
2.1879649931778534e-16
],
[
-2.1879649931778534e-16,
3.573218,
2.1879649931778534e-16
],
[
0,
0,
10.696833
]
] |
[
25,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.230104
| 0
| 0.001897
| 123
| 123
|
[
"Ga",
"Mn",
"Ni"
] |
mp-1076951
|
mp-1076951
|
CeNiGe
|
# generated using pymatgen
data_CeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20498540
_cell_length_b 4.20498540
_cell_length_c 7.68675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999048
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNiGe
_chemical_formula_sum 'Ce2 Ni2 Ge2'
_cell_volume 117.70710972
_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 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Ni Ni2 1 0.33333300 0.66666700 0.25000000 1
Ni Ni3 1 0.66666700 0.33333300 0.75000000 1
Ge Ge4 1 0.33333300 0.66666700 0.75000000 1
Ge Ge5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_CeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20498540
_cell_length_b 4.20498540
_cell_length_c 7.68675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNiGe
_chemical_formula_sum 'Ce2 Ni2 Ge2'
_cell_volume 117.70709871
_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 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.33333333 0.66666667 0.25000000 1.0
Ni Ni3 1 0.66666667 0.33333333 0.75000000 1.0
Ge Ge4 1 0.33333333 0.66666667 0.75000000 1.0
Ge Ge5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
3.8433775
],
[
0,
0,
0
],
[
2.1024930025376536,
1.2138746680908192,
5.76506625
],
[
8.805924136147742e-16,
2.427749336181639,
1.9216887499999997
],
[
2.1024930025376536,
1.2138746680908192,
1.92168875
],
[
8.805924136147742e-16,
2.427749336181639,
5.76506625
]
] |
[
[
4.204986005075306,
0,
1.1911755887909766e-15
],
[
-2.102493002537652,
3.6416240042724577,
2.574810955285676e-16
],
[
0,
0,
7.686755
]
] |
[
58,
58,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.738344
| 0.0621
| 0.000751
| 194
| 194
|
[
"Ce",
"Ge",
"Ni"
] |
mp-1111664
|
mp-1111664
|
K2LiSbCl6
|
# generated using pymatgen
data_K2LiSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38300938
_cell_length_b 7.38300938
_cell_length_c 7.38300938
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiSbCl6
_chemical_formula_sum 'K2 Li1 Sb1 Cl6'
_cell_volume 284.56747686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74610600 0.25389400 0.25389400 1
Cl Cl5 1 0.25389400 0.25389400 0.74610600 1
Cl Cl6 1 0.25389400 0.74610600 0.74610600 1
Cl Cl7 1 0.25389400 0.74610600 0.25389400 1
Cl Cl8 1 0.74610600 0.25389400 0.74610600 1
Cl Cl9 1 0.74610600 0.74610600 0.25389400 1
|
# generated using pymatgen
data_K2LiSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44115200
_cell_length_b 10.44115200
_cell_length_c 10.44115200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiSbCl6
_chemical_formula_sum 'K8 Li4 Sb4 Cl24'
_cell_volume 1138.26990625
_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 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 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
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
Cl Cl16 1 0.00000000 0.25389400 0.00000000 1.0
Cl Cl17 1 0.75389400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74610600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75389400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24610600 1.0
Cl Cl21 1 0.74610600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75389400 0.50000000 1.0
Cl Cl23 1 0.75389400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24610600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25389400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74610600 1.0
Cl Cl27 1 0.74610600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25389400 0.50000000 1.0
Cl Cl29 1 0.25389400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74610600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25389400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74610600 1.0
Cl Cl33 1 0.24610600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75389400 0.00000000 1.0
Cl Cl35 1 0.25389400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24610600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75389400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24610600 1.0
Cl Cl39 1 0.24610600 0.50000000 0.00000000 1.0
|
[
[
2.1312912264862667,
1.507050478931834,
3.691504690000002
],
[
6.393873679458799,
4.521151436795498,
11.074514070000001
],
[
4.2625824529725325,
3.014100957863666,
7.383009380000001
],
[
0,
0,
0
],
[
3.2135353358012737,
4.497677618535657,
5.566006473525721
],
[
2.1644882186300167,
1.5305242971916753,
7.383009380000001
],
[
5.311629570143792,
1.5305242971916746,
9.200012286474282
],
[
3.213535335801275,
4.497677618535657,
9.200012286474282
],
[
5.311629570143792,
1.5305242971916746,
5.5660064735257215
],
[
6.360676687315048,
4.497677618535656,
7.383009380000001
]
] |
[
[
6.393873679458799,
0,
3.6915046900000013
],
[
2.1312912264862662,
6.0282019157273306,
3.691504690000001
],
[
0,
0,
7.38300938
]
] |
[
19,
19,
3,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.847246
| 3.0105
| 0.039365
| 225
| 225
|
[
"Cl",
"K",
"Li",
"Sb"
] |
mp-1228426
|
mp-1228426
|
Al2NiPt
|
# generated using pymatgen
data_Al2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99899900
_cell_length_b 2.99899900
_cell_length_c 5.98324100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2NiPt
_chemical_formula_sum 'Al2 Ni1 Pt1'
_cell_volume 53.81323965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.23015700 1
Al Al1 1 0.50000000 0.50000000 0.76984300 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Al2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99899900
_cell_length_b 2.99899900
_cell_length_c 5.98324100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2NiPt
_chemical_formula_sum 'Al2 Ni1 Pt1'
_cell_volume 53.81323965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.23015700 1.0
Al Al1 1 0.50000000 0.50000000 0.76984300 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.4994995,
1.4994995,
1.377084798837
],
[
1.4994995,
1.4994995,
4.606156201163
],
[
0,
0,
0
],
[
0,
0,
2.9916205
]
] |
[
[
2.998999,
0,
1.8363572629980566e-16
],
[
-1.8363572629980566e-16,
2.998999,
1.8363572629980566e-16
],
[
0,
0,
5.983241
]
] |
[
13,
13,
28,
78
] |
[
1,
1,
1
] | -0.793233
| 0
| 0.056876
| 123
| 123
|
[
"Al",
"Ni",
"Pt"
] |
mp-1094240
|
mp-1094240
|
MgSn5
|
# generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86598609
_cell_length_b 5.86598609
_cell_length_c 5.40388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000103
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn5
_chemical_formula_sum 'Mg1 Sn5'
_cell_volume 161.03438630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.67479400 0.00000000 0.00000000 1
Sn Sn2 1 0.32520600 0.32520600 0.00000000 1
Sn Sn3 1 0.00000000 0.67479400 0.00000000 1
Sn Sn4 1 0.66666700 0.33333300 0.50000000 1
Sn Sn5 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86598609
_cell_length_b 5.86598609
_cell_length_c 5.40388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSn5
_chemical_formula_sum 'Mg1 Sn5'
_cell_volume 161.03438789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sn Sn1 1 0.67479400 0.00000000 0.00000000 1.0
Sn Sn2 1 0.32520600 0.32520600 0.00000000 1.0
Sn Sn3 1 0.00000000 0.67479400 0.00000000 1.0
Sn Sn4 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn5 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
2.7019415,
0,
1.6544620047291992e-16
],
[
6.325089134058937e-16,
1.652076697965926,
0.953826965891474
],
[
1.3124395605026249e-15,
3.428016221494127,
-1.979166047182654
],
[
5.403883000000002,
5.0800929194600535,
1.0253392639397392
],
[
2.7019415000000007,
1.6933643064866848,
2.9329930754414266
],
[
2.7019415000000016,
3.3867286129733687,
6.088285305039191e-8
]
] |
[
[
5.403883,
0,
3.3089240094583984e-16
],
[
1.9449484739085187e-15,
5.0800929194600535,
-2.932992953675721
],
[
0,
0,
5.86598609
]
] |
[
12,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | 0.017011
| 0
| 0.063795
| 189
| 189
|
[
"Mg",
"Sn"
] |
mp-5972
|
mp-5972
|
CsPd2F5
|
# generated using pymatgen
data_CsPd2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56533164
_cell_length_b 7.56533164
_cell_length_c 7.56533164
_cell_angle_alpha 127.45212638
_cell_angle_beta 116.66938834
_cell_angle_gamma 86.73581529
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPd2F5
_chemical_formula_sum 'Cs2 Pd4 F10'
_cell_volume 292.58417365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.36160500 0.61160500 0.75000000 1
Cs Cs1 1 0.63839500 0.38839500 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.50000000 0.00000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
Pd Pd5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.95104900 0.63063700 0.82316900 1
F F7 1 0.04895100 0.87212000 0.67958700 1
F F8 1 0.69253200 0.36936300 0.82041300 1
F F9 1 0.30746800 0.12788000 0.67683100 1
F F10 1 0.04895100 0.36936300 0.17683100 1
F F11 1 0.95104900 0.12788000 0.32041300 1
F F12 1 0.33716900 0.08716900 0.25000000 1
F F13 1 0.66283100 0.91283100 0.75000000 1
F F14 1 0.69253200 0.87212000 0.32316900 1
F F15 1 0.30746800 0.63063700 0.17958700 1
|
# generated using pymatgen
data_CsPd2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69779000
_cell_length_b 7.94293800
_cell_length_c 10.99937800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPd2F5
_chemical_formula_sum 'Cs4 Pd8 F20'
_cell_volume 585.16834710
_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 0.25000000 0.38839500 1.0
Cs Cs1 1 0.00000000 0.75000000 0.61160500 1.0
Cs Cs2 1 0.50000000 0.75000000 0.88839500 1.0
Cs Cs3 1 0.50000000 0.25000000 0.11160500 1.0
Pd Pd4 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd5 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.00000000 0.50000000 0.00000000 1.0
F F12 1 0.75137850 0.92820950 0.12074150 1.0
F F13 1 0.75137850 0.07179050 0.87925850 1.0
F F14 1 0.74862150 0.92820950 0.37925850 1.0
F F15 1 0.74862150 0.07179050 0.62074150 1.0
F F16 1 0.24862150 0.07179050 0.87925850 1.0
F F17 1 0.24862150 0.92820950 0.12074150 1.0
F F18 1 0.50000000 0.25000000 0.41283100 1.0
F F19 1 0.50000000 0.75000000 0.58716900 1.0
F F20 1 0.25137850 0.92820950 0.37925850 1.0
F F21 1 0.25137850 0.07179050 0.62074150 1.0
F F22 1 0.25137850 0.42820950 0.62074150 1.0
F F23 1 0.25137850 0.57179050 0.37925850 1.0
F F24 1 0.24862150 0.42820950 0.87925850 1.0
F F25 1 0.24862150 0.57179050 0.12074150 1.0
F F26 1 0.74862150 0.57179050 0.37925850 1.0
F F27 1 0.74862150 0.42820950 0.62074150 1.0
F F28 1 0.00000000 0.75000000 0.91283100 1.0
F F29 1 0.00000000 0.25000000 0.08716900 1.0
F F30 1 0.75137850 0.42820950 0.87925850 1.0
F F31 1 0.75137850 0.57179050 0.12074150 1.0
|
[
[
3.9580706855051626,
0.8911902585757754,
7.112935846707236
],
[
4.106188996060826,
5.548278353554545,
6.812897687709097
],
[
4.032129840782994,
3.219734306065159,
3.1802509472569924
],
[
7.035043417075588,
3.2197343060651593,
12.228015645167957
],
[
0,
0,
0
],
[
1.0292162644904002,
3.21973430606516,
5.480483709199551
],
[
1.1643393079423252,
1.239803770830675,
1.4032461757266803
],
[
3.880452679266014,
5.199658401831032,
11.031979734029514
],
[
6.1662519626822325,
2.9045223175013803,
6.443414978783289
],
[
4.917475413241405,
3.5349527340975504,
8.973026180293182
],
[
6.899920373623663,
5.199664841299644,
12.522587358689654
],
[
4.183807002299974,
1.2398102102992878,
2.893853800386818
],
[
0.858698574190171,
1.048545113581792,
5.825895520123624
],
[
7.205561107375817,
5.390923498548527,
8.099938014292709
],
[
3.1467842683245837,
2.904515878032769,
4.95280735412315
],
[
1.898007718883756,
3.5349462946289387,
7.4824185556330445
]
] |
[
[
6.005827152585189,
0,
2.964866116017232
],
[
2.058432528980799,
6.439468612130319,
3.395635778496753
],
[
0,
0,
7.5653316399023485
]
] |
[
55,
55,
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.897018
| 0
| 0
| 74
| 74
|
[
"Cs",
"F",
"Pd"
] |
mp-7907
|
mp-7907
|
Al2ZnSe4
|
# generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78762429
_cell_length_b 6.78762429
_cell_length_c 6.78762429
_cell_angle_alpha 130.97790118
_cell_angle_beta 130.97790118
_cell_angle_gamma 71.84819177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2ZnSe4
_chemical_formula_sum 'Al2 Zn1 Se4'
_cell_volume 174.34513513
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
Al Al1 1 0.50000000 0.50000000 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.61932200 0.13072600 0.01414700 1
Se Se4 1 0.39482500 0.38067800 0.51140400 1
Se Se5 1 0.86927400 0.88342100 0.48859600 1
Se Se6 1 0.11657900 0.60517500 0.98585300 1
|
# generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63194600
_cell_length_b 5.63194600
_cell_length_c 10.99316800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2ZnSe4
_chemical_formula_sum 'Al4 Zn2 Se8'
_cell_volume 348.69026985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.00000000 0.25000000 1.0
Al Al1 1 0.50000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.50000000 0.75000000 1.0
Al Al3 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.23722450 0.74862850 0.36795050 1.0
Se Se7 1 0.75137150 0.73722450 0.13204950 1.0
Se Se8 1 0.24862850 0.26277550 0.13204950 1.0
Se Se9 1 0.76277550 0.25137150 0.36795050 1.0
Se Se10 1 0.73722450 0.24862850 0.86795050 1.0
Se Se11 1 0.25137150 0.23722450 0.63204950 1.0
Se Se12 1 0.74862850 0.76277550 0.63204950 1.0
Se Se13 1 0.26277550 0.75137150 0.86795050 1.0
|
[
[
0.48208286460205974,
3.7593268704697467,
1.0572939197503937
],
[
2.0295226561125093,
2.506217913646498,
-2.3365182250359666
],
[
0,
0,
0
],
[
2.528927665302796,
3.033400851782039,
2.1339599456394684
],
[
1.0820834323395112,
4.4280910709830055,
-1.1940402879233807
],
[
4.048951687798823,
1.9081240458622433,
-1.1279308408466797
],
[
0.45812783900890747,
0.6552556859587042,
4.417186862986726
]
] |
[
[
5.124402239133409,
0,
-2.336518224608688
],
[
-1.06535692690839,
5.012435827292996,
-2.3365182254632453
],
[
0,
0,
6.787624289999999
]
] |
[
13,
13,
30,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.100774
| 2.1529
| 0
| 82
| 82
|
[
"Al",
"Zn",
"Se"
] |
mp-1216903
|
mp-1216903
|
TiCrS2
|
# generated using pymatgen
data_TiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43948442
_cell_length_b 3.43948442
_cell_length_c 5.93033500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000800
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrS2
_chemical_formula_sum 'Ti1 Cr1 S2'
_cell_volume 60.75702717
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1
S S2 1 0.33333300 0.66666700 0.25398000 1
S S3 1 0.66666700 0.33333300 0.74602000 1
|
# generated using pymatgen
data_TiCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43948442
_cell_length_b 3.43948442
_cell_length_c 5.93033500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCrS2
_chemical_formula_sum 'Ti1 Cr1 S2'
_cell_volume 60.75703221
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
S S2 1 0.33333333 0.66666667 0.25398000 1.0
S S3 1 0.66666667 0.33333333 0.74602000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.9651675
],
[
1.7197420020488412,
0.9928936679004778,
4.424148516700001
],
[
5.077324487530488e-16,
1.9857873358009557,
1.5061864833000005
]
] |
[
[
3.4394840040976815,
0,
9.743265206526718e-16
],
[
-1.7197420020488408,
2.9786810037014337,
2.1060767928350952e-16
],
[
0,
0,
5.930335
]
] |
[
22,
24,
16,
16
] |
[
1,
1,
1
] | -1.200471
| 0
| 0.077215
| 164
| 164
|
[
"Cr",
"S",
"Ti"
] |
mp-865145
|
mp-865145
|
NaTl2Bi
|
# generated using pymatgen
data_NaTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60461886
_cell_length_b 5.60461886
_cell_length_c 5.60461886
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Bi
_chemical_formula_sum 'Na1 Tl2 Bi1'
_cell_volume 124.48678565
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_NaTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92612800
_cell_length_b 7.92612800
_cell_length_c 7.92612800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Bi
_chemical_formula_sum 'Na4 Tl8 Bi4'
_cell_volume 497.94714332
_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 0.00000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.75000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.235828207526253,
2.2880760682965255,
5.60461886
],
[
1.6179141037631268,
1.1440380341482626,
2.802309430000001
],
[
4.8537423112893805,
3.4321141024447877,
8.406928290000002
],
[
0,
0,
0
]
] |
[
[
4.8537423112893805,
0,
2.8023094300000007
],
[
1.617914103763127,
4.57615213659305,
2.8023094300000007
],
[
0,
0,
5.60461886
]
] |
[
11,
81,
81,
83
] |
[
1,
1,
1
] | -0.170205
| 0.5745
| 0
| 225
| 225
|
[
"Na",
"Tl",
"Bi"
] |
mp-20971
|
mp-20971
|
SnPt3
|
# generated using pymatgen
data_SnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06581200
_cell_length_b 4.06581200
_cell_length_c 4.06581200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPt3
_chemical_formula_sum 'Sn1 Pt3'
_cell_volume 67.21123568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SnPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06581200
_cell_length_b 4.06581200
_cell_length_c 4.06581200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPt3
_chemical_formula_sum 'Sn1 Pt3'
_cell_volume 67.21123568
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.032906,
2.032906,
2.4895918258674493e-16
],
[
2.032906,
0,
2.032906
],
[
-1.2447959129337246e-16,
2.032906,
2.032906
]
] |
[
[
4.065812,
0,
2.4895918258674493e-16
],
[
-2.4895918258674493e-16,
4.065812,
2.4895918258674493e-16
],
[
0,
0,
4.065812
]
] |
[
50,
78,
78,
78
] |
[
1,
1,
1
] | -0.376997
| 0
| 0
| 221
| 221
|
[
"Sn",
"Pt"
] |
mp-1211562
|
mp-1211562
|
LiEu2RuO6
|
# generated using pymatgen
data_LiEu2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75581000
_cell_length_b 5.38360000
_cell_length_c 9.27605262
_cell_angle_alpha 55.27990650
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2RuO6
_chemical_formula_sum 'Li2 Eu4 Ru2 O12'
_cell_volume 236.25708954
_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 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Eu Eu2 1 0.07219800 0.73144700 0.75123300 1
Eu Eu3 1 0.92780200 0.26855300 0.24876700 1
Eu Eu4 1 0.57219800 0.26855300 0.74876700 1
Eu Eu5 1 0.42780200 0.73144700 0.25123300 1
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.46827100 0.85484400 0.74475500 1
O O9 1 0.53172900 0.14515600 0.25524500 1
O O10 1 0.96827100 0.14515600 0.75524500 1
O O11 1 0.03172900 0.85484400 0.24475500 1
O O12 1 0.78903000 0.77049300 0.55277200 1
O O13 1 0.21097000 0.22950700 0.44722800 1
O O14 1 0.28903000 0.22950700 0.94722800 1
O O15 1 0.71097000 0.77049300 0.05277200 1
O O16 1 0.31471200 0.65258400 0.54884700 1
O O17 1 0.68528800 0.34741600 0.45115300 1
O O18 1 0.81471200 0.34741600 0.95115300 1
O O19 1 0.18528800 0.65258400 0.04884700 1
|
# generated using pymatgen
data_LiEu2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38360000
_cell_length_b 5.75581000
_cell_length_c 9.27605262
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.72009350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiEu2RuO6
_chemical_formula_sum 'Li2 Eu4 Ru2 O12'
_cell_volume 236.25708950
_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 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.26855300 0.92780200 0.75123300 1.0
Eu Eu3 1 0.73144700 0.07219800 0.24876700 1.0
Eu Eu4 1 0.73144700 0.42780200 0.74876700 1.0
Eu Eu5 1 0.26855300 0.57219800 0.25123300 1.0
Ru Ru6 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.14515600 0.53172900 0.74475500 1.0
O O9 1 0.85484400 0.46827100 0.25524500 1.0
O O10 1 0.85484400 0.03172900 0.75524500 1.0
O O11 1 0.14515600 0.96827100 0.24475500 1.0
O O12 1 0.22950700 0.21097000 0.55277200 1.0
O O13 1 0.77049300 0.78903000 0.44722800 1.0
O O14 1 0.77049300 0.71097000 0.94722800 1.0
O O15 1 0.22950700 0.28903000 0.05277200 1.0
O O16 1 0.34741600 0.68528800 0.54884700 1.0
O O17 1 0.65258400 0.31471200 0.45115300 1.0
O O18 1 0.65258400 0.18528800 0.95115300 1.0
O O19 1 0.34741600 0.81471200 0.04884700 1.0
|
[
[
2.6915673023546947,
2.877905,
-0.03539345836553007
],
[
-6.655859316527465e-49,
1.0869843159940537e-32,
3.8125290806522494
],
[
2.7848031937082607,
5.34025202962,
1.8602433558499247
],
[
2.598331411001128,
0.4155579703800006,
5.6940278887235145
],
[
5.289898713355822,
2.46234702962,
1.846105349705735
],
[
0.09323589135356643,
3.2934629703800002,
5.708165894867704
],
[
2.6915673023546947,
2.877905,
3.7771356222867194
],
[
0,
0,
0
],
[
2.155412478860244,
3.06053109549,
1.917914818136134
],
[
3.2277221258491453,
2.6952789045100003,
5.636356426437305
],
[
0.5361548234944504,
0.18262609549000006,
1.8592208041505862
],
[
4.846979781214939,
5.5731839045100005,
5.695050440422852
],
[
3.642955596718008,
1.2143032357,
3.3622355272698936
],
[
1.7401790079913806,
4.5415067643,
4.192035717303544
],
[
4.431746310346076,
4.0922082357,
0.34411317828576576
],
[
0.9513882943633136,
1.6636017643,
7.210158066287675
],
[
4.298804418148173,
3.94438752328,
3.3835396273400034
],
[
1.0843301865612172,
1.8114224767200007,
4.170731617233437
],
[
3.7758974889159123,
1.0664825232800008,
0.3228090782156569
],
[
1.6072371157934766,
4.68932747672,
7.231462166357782
]
] |
[
[
5.383134604709389,
0,
-0.07078691673106068
],
[
-3.524417146500164e-16,
5.75581,
3.524417146500164e-16
],
[
0,
0,
7.625058161304499
]
] |
[
3,
3,
63,
63,
63,
63,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.469646
| 0
| 0.034844
| 14
| 14
|
[
"Eu",
"Li",
"O",
"Ru"
] |
mp-11415
|
mp-11415
|
Sm9Ga4
|
# generated using pymatgen
data_Sm9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82328477
_cell_length_b 8.82328477
_cell_length_c 8.82328477
_cell_angle_alpha 94.84349155
_cell_angle_beta 94.84349155
_cell_angle_gamma 146.21515105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm9Ga4
_chemical_formula_sum 'Sm9 Ga4'
_cell_volume 365.48512018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.00000000 1
Sm Sm1 1 0.12405700 0.59520900 0.71926600 1
Sm Sm2 1 0.59520900 0.87594300 0.47115100 1
Sm Sm3 1 0.40479100 0.12405700 0.52884900 1
Sm Sm4 1 0.87594300 0.40479100 0.28073400 1
Sm Sm5 1 0.18450900 0.88981500 0.07432500 1
Sm Sm6 1 0.88981500 0.81549100 0.70530600 1
Sm Sm7 1 0.11018500 0.18450900 0.29469400 1
Sm Sm8 1 0.81549100 0.11018500 0.92567500 1
Ga Ga9 1 0.38716300 0.73184200 0.11900500 1
Ga Ga10 1 0.73184200 0.61283700 0.34468000 1
Ga Ga11 1 0.26815800 0.38716300 0.65532000 1
Ga Ga12 1 0.61283700 0.26815800 0.88099500 1
|
# generated using pymatgen
data_Sm9Ga4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.93960800
_cell_length_b 11.93960800
_cell_length_c 5.12766400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm9Ga4
_chemical_formula_sum 'Sm18 Ga8'
_cell_volume 730.97024050
_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 0.50000000 1.0
Sm Sm1 1 0.59521000 0.12405700 0.00000000 1.0
Sm Sm2 1 0.37594300 0.09521000 0.50000000 1.0
Sm Sm3 1 0.62405700 0.90479000 0.50000000 1.0
Sm Sm4 1 0.40479000 0.87594300 0.00000000 1.0
Sm Sm5 1 0.38981650 0.68450950 0.50000000 1.0
Sm Sm6 1 0.81549050 0.88981650 0.00000000 1.0
Sm Sm7 1 0.18450950 0.11018350 0.00000000 1.0
Sm Sm8 1 0.61018350 0.31549050 0.50000000 1.0
Sm Sm9 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm10 1 0.09521000 0.62405700 0.50000000 1.0
Sm Sm11 1 0.87594300 0.59521000 0.00000000 1.0
Sm Sm12 1 0.12405700 0.40479000 0.00000000 1.0
Sm Sm13 1 0.90479000 0.37594300 0.50000000 1.0
Sm Sm14 1 0.88981650 0.18450950 0.00000000 1.0
Sm Sm15 1 0.31549050 0.38981650 0.50000000 1.0
Sm Sm16 1 0.68450950 0.61018350 0.50000000 1.0
Sm Sm17 1 0.11018350 0.81549050 0.00000000 1.0
Ga Ga18 1 0.23184300 0.88716300 0.50000000 1.0
Ga Ga19 1 0.61283700 0.73184300 0.00000000 1.0
Ga Ga20 1 0.38716300 0.26815700 0.00000000 1.0
Ga Ga21 1 0.76815700 0.11283700 0.50000000 1.0
Ga Ga22 1 0.73184300 0.38716300 0.00000000 1.0
Ga Ga23 1 0.11283700 0.23184300 0.50000000 1.0
Ga Ga24 1 0.88716300 0.76815700 0.50000000 1.0
Ga Ga25 1 0.26815700 0.61283700 0.00000000 1.0
|
[
[
2.4532078071647057,
2.4176898754575664e-17,
0.7449872351400317
],
[
6.06224937803108,
6.072459150685779,
6.507153199813943
],
[
3.1419091002150075,
3.9777289643953075,
7.300419969765111
],
[
4.217714319805946,
4.464848817240108,
3.7578265052076163
],
[
1.2973740419898732,
2.3701186309496367,
4.5510932751587845
],
[
4.183467539487516,
0.6274945936200524,
3.870599538997602
],
[
2.2708755890659647,
5.954600764854149,
1.3453986208054327
],
[
5.088747830954989,
2.4879770167812674,
9.712847854167295
],
[
3.1761558805334373,
7.815083188015364,
7.187646935975126
],
[
3.2987770207551153,
1.0047089689035227,
6.783852489068795
],
[
2.1612613583574922,
2.909987709774095,
1.7063442881346085
],
[
5.1983620616634605,
5.532590071861321,
9.35190218683812
],
[
4.060846399265838,
7.437868812731893,
4.274393985903933
]
] |
[
[
4.906415614329411,
0,
1.4899744702800635
],
[
2.453207805691542,
8.442577781635416,
0.7449872346926629
],
[
0,
0,
8.82328477
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.379414
| 0
| 0.006268
| 87
| 87
|
[
"Ga",
"Sm"
] |
mp-23618
|
mp-23618
|
MnNi(BiO3)2
|
# generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51165607
_cell_length_b 5.51165607
_cell_length_c 9.72650102
_cell_angle_alpha 74.64526430
_cell_angle_beta 74.64526430
_cell_angle_gamma 59.67144527
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi(BiO3)2
_chemical_formula_sum 'Mn2 Ni2 Bi4 O12'
_cell_volume 242.86483140
_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 0.00000000 1
Mn Mn1 1 0.50000000 0.00000000 0.50000000 1
Ni Ni2 1 0.76348800 0.23651200 0.75000000 1
Ni Ni3 1 0.23651200 0.76348800 0.25000000 1
Bi Bi4 1 0.90585100 0.36461100 0.37752100 1
Bi Bi5 1 0.63538900 0.09414900 0.12247900 1
Bi Bi6 1 0.09414900 0.63538900 0.62247900 1
Bi Bi7 1 0.36461100 0.90585100 0.87752100 1
O O8 1 0.89659600 0.28030200 0.92022000 1
O O9 1 0.71969800 0.10340400 0.57978000 1
O O10 1 0.10340400 0.71969800 0.07978000 1
O O11 1 0.28030200 0.89659600 0.42022000 1
O O12 1 0.62088100 0.69656600 0.11243600 1
O O13 1 0.30343400 0.37911900 0.38756400 1
O O14 1 0.80831900 0.88165500 0.33995500 1
O O15 1 0.11834500 0.19168100 0.16004500 1
O O16 1 0.88165500 0.80831900 0.83995500 1
O O17 1 0.19168100 0.11834500 0.66004500 1
O O18 1 0.69656600 0.62088100 0.61243600 1
O O19 1 0.37911900 0.30343400 0.88756400 1
|
# generated using pymatgen
data_MnNi(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56223200
_cell_length_b 5.48426200
_cell_length_c 9.72650102
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.77345607
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNi(BiO3)2
_chemical_formula_sum 'Mn4 Ni4 Bi8 O24'
_cell_volume 485.72966315
_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
Mn Mn0 1 0.75000000 0.75000000 0.00000000 1.0
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.25000000 0.00000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.23651200 0.25000000 1.0
Ni Ni5 1 0.00000000 0.76348800 0.75000000 1.0
Ni Ni6 1 0.50000000 0.73651200 0.25000000 1.0
Ni Ni7 1 0.50000000 0.26348800 0.75000000 1.0
Bi Bi8 1 0.63523100 0.72938000 0.62247900 1.0
Bi Bi9 1 0.86476900 0.22938000 0.87752100 1.0
Bi Bi10 1 0.86476900 0.77062000 0.37752100 1.0
Bi Bi11 1 0.63523100 0.27062000 0.12247900 1.0
Bi Bi12 1 0.13523100 0.22938000 0.62247900 1.0
Bi Bi13 1 0.36476900 0.72938000 0.87752100 1.0
Bi Bi14 1 0.36476900 0.27062000 0.37752100 1.0
Bi Bi15 1 0.13523100 0.77062000 0.12247900 1.0
O O16 1 0.58844900 0.69185300 0.07978000 1.0
O O17 1 0.91155100 0.19185300 0.42022000 1.0
O O18 1 0.91155100 0.80814700 0.92022000 1.0
O O19 1 0.58844900 0.30814700 0.57978000 1.0
O O20 1 0.65872350 0.03784250 0.88756400 1.0
O O21 1 0.84127650 0.53784250 0.61243600 1.0
O O22 1 0.84498700 0.03666800 0.66004500 1.0
O O23 1 0.65501300 0.53666800 0.83995500 1.0
O O24 1 0.84498700 0.96333200 0.16004500 1.0
O O25 1 0.65501300 0.46333200 0.33995500 1.0
O O26 1 0.65872350 0.96215750 0.38756400 1.0
O O27 1 0.84127650 0.46215750 0.11243600 1.0
O O28 1 0.08844900 0.19185300 0.07978000 1.0
O O29 1 0.41155100 0.69185300 0.42022000 1.0
O O30 1 0.41155100 0.30814700 0.92022000 1.0
O O31 1 0.08844900 0.80814700 0.57978000 1.0
O O32 1 0.15872350 0.53784250 0.88756400 1.0
O O33 1 0.34127650 0.03784250 0.61243600 1.0
O O34 1 0.34498700 0.53666800 0.66004500 1.0
O O35 1 0.15501300 0.03666800 0.83995500 1.0
O O36 1 0.34498700 0.46333200 0.16004500 1.0
O O37 1 0.15501300 0.96333200 0.33995500 1.0
O O38 1 0.15872350 0.46215750 0.38756400 1.0
O O39 1 0.34127650 0.96215750 0.11243600 1.0
|
[
[
-1.371065500211865,
2.276458848928229,
8.996773220230038
],
[
1.3710655002118646,
2.276458848928229,
4.133522710230037
],
[
1.297093774344435,
5.054754057383601e-16,
7.2948757650000005
],
[
4.187168226503027,
0,
2.431625255
],
[
-1.4841509826693389,
3.3215264714588044,
2.607230072394261
],
[
1.257980017754391,
1.2313912263976532,
0.7965648380658126
],
[
4.226281983093069,
1.2313912263976536,
5.659815348065813
],
[
1.4841509826693395,
3.3215264714588058,
7.470480582394261
],
[
-1.6899588827751415,
3.747515662941045,
7.749239945731889
],
[
1.052172117648588,
0.8054020349154122,
5.381055984728186
],
[
4.4320898831988735,
0.8054020349154116,
0.5178054747281862
],
[
1.6899588827751424,
3.747515662941046,
2.885989435731888
],
[
0.20753818476707017,
3.107607633425019,
0.0974530708519442
],
[
2.9496691851908006,
1.4453100644314392,
3.3063418396081294
],
[
0.20109691904707586,
1.4115228621956457,
2.854103472551135
],
[
2.943227919470804,
3.141394835660812,
0.5496914379089388
],
[
-0.2010969190470739,
1.4115228621956457,
7.717353982551134
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[
2.541034081376655,
3.1413948356608117,
5.412941947908939
],
[
-0.20753818476707,
3.107607633425019,
4.960703580851945
],
[
2.53459281565666,
1.4453100644314396,
8.169592349608129
]
] |
[
[
5.48426200084746,
0,
3.3581419525116504e-16
],
[
-2.742131000423731,
4.552917697856458,
-1.4594555995399268
],
[
0,
0,
9.72650102
]
] |
[
25,
25,
28,
28,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.613337
| 1.0022
| 0.022916
| 15
| 15
|
[
"Bi",
"Mn",
"Ni",
"O"
] |
mp-867559
|
mp-867559
|
Li2VF6
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55682570
_cell_length_b 5.55682570
_cell_length_c 8.61522700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.49910362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li4 V2 F12'
_cell_volume 226.82463729
_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 0.56792800 0.43207200 0.02263700 1
Li Li1 1 0.73034900 0.26965100 0.53075700 1
Li Li2 1 0.26965100 0.73034900 0.03075700 1
Li Li3 1 0.43207200 0.56792800 0.52263700 1
V V4 1 0.88418900 0.11581100 0.24033800 1
V V5 1 0.11581100 0.88418900 0.74033800 1
F F6 1 0.69598000 0.30402000 0.19411800 1
F F7 1 0.60914800 0.92180400 0.40101200 1
F F8 1 0.64965200 0.83488200 0.08973500 1
F F9 1 0.07819600 0.39085200 0.40101200 1
F F10 1 0.83488200 0.64965200 0.58973500 1
F F11 1 0.06424500 0.93575500 0.27851600 1
F F12 1 0.93575500 0.06424500 0.77851600 1
F F13 1 0.16511800 0.35034800 0.08973500 1
F F14 1 0.92180400 0.60914800 0.90101200 1
F F15 1 0.35034800 0.16511800 0.58973500 1
F F16 1 0.39085200 0.07819600 0.90101200 1
F F17 1 0.30402000 0.69598000 0.69411800 1
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43044200
_cell_length_b 9.69657399
_cell_length_c 8.61522700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li8 V4 F24'
_cell_volume 453.64927379
_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 0.43207200 0.97736300 1.0
Li Li1 1 0.00000000 0.26965100 0.46924300 1.0
Li Li2 1 0.50000000 0.23034900 0.96924300 1.0
Li Li3 1 0.50000000 0.06792800 0.47736300 1.0
Li Li4 1 0.50000000 0.93207200 0.97736300 1.0
Li Li5 1 0.50000000 0.76965100 0.46924300 1.0
Li Li6 1 0.00000000 0.73034900 0.96924300 1.0
Li Li7 1 0.00000000 0.56792800 0.47736300 1.0
V V8 1 0.00000000 0.11581100 0.75966200 1.0
V V9 1 0.50000000 0.38418900 0.25966200 1.0
V V10 1 0.50000000 0.61581100 0.75966200 1.0
V V11 1 0.00000000 0.88418900 0.25966200 1.0
F F12 1 0.00000000 0.30402000 0.80588200 1.0
F F13 1 0.23452400 0.15632800 0.59898800 1.0
F F14 1 0.25773300 0.09261500 0.91026500 1.0
F F15 1 0.76547600 0.15632800 0.59898800 1.0
F F16 1 0.75773300 0.40738500 0.41026500 1.0
F F17 1 0.50000000 0.43575500 0.72148400 1.0
F F18 1 0.00000000 0.06424500 0.22148400 1.0
F F19 1 0.74226700 0.09261500 0.91026500 1.0
F F20 1 0.73452400 0.34367200 0.09898800 1.0
F F21 1 0.24226700 0.40738500 0.41026500 1.0
F F22 1 0.26547600 0.34367200 0.09898800 1.0
F F23 1 0.50000000 0.19598000 0.30588200 1.0
F F24 1 0.50000000 0.80402000 0.80588200 1.0
F F25 1 0.73452400 0.65632800 0.59898800 1.0
F F26 1 0.75773300 0.59261500 0.91026500 1.0
F F27 1 0.26547600 0.65632800 0.59898800 1.0
F F28 1 0.25773300 0.90738500 0.41026500 1.0
F F29 1 0.00000000 0.93575500 0.72148400 1.0
F F30 1 0.50000000 0.56424500 0.22148400 1.0
F F31 1 0.24226700 0.59261500 0.91026500 1.0
F F32 1 0.23452400 0.84367200 0.09898800 1.0
F F33 1 0.74226700 0.90738500 0.41026500 1.0
F F34 1 0.76547600 0.84367200 0.09898800 1.0
F F35 1 0.00000000 0.69598000 0.30588200 1.0
|
[
[
-1.4631733493796582e-15,
4.18961811776519,
8.420204106401002
],
[
-8.759666442270397e-16,
2.6146908734504923,
4.042634963161
],
[
2.7152209975966652,
2.233596122426572,
8.350248463161002
],
[
2.7152209975966657,
0.6586688781118742,
4.112590606401001
],
[
-4.1772019241535185e-16,
1.1229699305590373,
6.544660573274
],
[
2.7152209975966644,
3.725317065318027,
2.2370470732740015
],
[
-1.6304576995844996e-15,
2.9479524249730895,
6.942856365214001
],
[
1.2735689784807198,
1.515846018982939,
5.160417590276002
],
[
1.3996041067471627,
0.8980482002463086,
7.842139605155001
],
[
4.15687301671261,
1.515846018982939,
5.160417590276003
],
[
-1.3156168908495045,
3.9502387956307556,
3.5345261051550008
],
[
2.7152209975966644,
4.225330599776821,
6.215748436868003
],
[
-2.257570886309511e-16,
0.622956396100244,
1.9081349368680005
],
[
4.030837888446169,
0.8980482002463086,
7.842139605155002
],
[
-1.4416520191159463,
3.332440976894125,
0.8528040902760001
],
[
1.3156168908495016,
3.9502387956307556,
3.5345261051550017
],
[
1.441652019115944,
3.3324409768941248,
0.8528040902760009
],
[
2.7152209975966657,
1.900334570903974,
2.635242865214001
]
] |
[
[
5.430441995193332,
0,
1.5383190177594464e-15
],
[
-2.715220997596668,
4.848286995877064,
3.402574403462375e-16
],
[
0,
0,
8.615227
]
] |
[
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.107917
| 2.117
| 0.043183
| 36
| 36
|
[
"F",
"Li",
"V"
] |
mp-24090
|
mp-24090
|
BaH4(IO)2
|
# generated using pymatgen
data_BaH4(IO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74771767
_cell_length_b 6.74771767
_cell_length_c 8.80088224
_cell_angle_alpha 72.87090193
_cell_angle_beta 72.87090193
_cell_angle_gamma 69.16496630
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH4(IO)2
_chemical_formula_sum 'Ba2 H8 I4 O4'
_cell_volume 349.73134066
_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 0.59566300 0.40433700 0.25000000 1
Ba Ba1 1 0.40433700 0.59566300 0.75000000 1
H H2 1 0.71339200 0.13946400 0.61333500 1
H H3 1 0.86053600 0.28660800 0.88666500 1
H H4 1 0.28660800 0.86053600 0.38666500 1
H H5 1 0.13946400 0.71339200 0.11333500 1
H H6 1 0.87251500 0.28021400 0.55190400 1
H H7 1 0.71978600 0.12748500 0.94809600 1
H H8 1 0.28021400 0.87251500 0.05190400 1
H H9 1 0.12748500 0.71978600 0.44809600 1
I I10 1 0.19017300 0.22613600 0.14921600 1
I I11 1 0.77386400 0.80982700 0.35078400 1
I I12 1 0.22613600 0.19017300 0.64921600 1
I I13 1 0.80982700 0.77386400 0.85078400 1
O O14 1 0.71347600 0.27772400 0.94476200 1
O O15 1 0.72227600 0.28652400 0.55523800 1
O O16 1 0.28652400 0.72227600 0.05523800 1
O O17 1 0.27772400 0.71347600 0.44476200 1
|
# generated using pymatgen
data_BaH4(IO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.11092599
_cell_length_b 7.65990200
_cell_length_c 8.80088224
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.96107868
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH4(IO)2
_chemical_formula_sum 'Ba4 H16 I8 O8'
_cell_volume 699.46268022
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.40433700 0.25000000 1.0
Ba Ba1 1 0.00000000 0.59566300 0.75000000 1.0
Ba Ba2 1 0.50000000 0.90433700 0.25000000 1.0
Ba Ba3 1 0.50000000 0.09566300 0.75000000 1.0
H H4 1 0.07357200 0.21303600 0.61333500 1.0
H H5 1 0.92642800 0.21303600 0.88666500 1.0
H H6 1 0.92642800 0.78696400 0.38666500 1.0
H H7 1 0.07357200 0.78696400 0.11333500 1.0
H H8 1 0.92363550 0.20384950 0.55190400 1.0
H H9 1 0.07636450 0.20384950 0.94809600 1.0
H H10 1 0.92363550 0.79615050 0.05190400 1.0
H H11 1 0.07636450 0.79615050 0.44809600 1.0
H H12 1 0.57357200 0.71303600 0.61333500 1.0
H H13 1 0.42642800 0.71303600 0.88666500 1.0
H H14 1 0.42642800 0.28696400 0.38666500 1.0
H H15 1 0.57357200 0.28696400 0.11333500 1.0
H H16 1 0.42363550 0.70384950 0.55190400 1.0
H H17 1 0.57636450 0.70384950 0.94809600 1.0
H H18 1 0.42363550 0.29615050 0.05190400 1.0
H H19 1 0.57636450 0.29615050 0.44809600 1.0
I I20 1 0.29184550 0.51798150 0.14921600 1.0
I I21 1 0.70815450 0.51798150 0.35078400 1.0
I I22 1 0.29184550 0.48201850 0.64921600 1.0
I I23 1 0.70815450 0.48201850 0.85078400 1.0
I I24 1 0.79184550 0.01798150 0.14921600 1.0
I I25 1 0.20815450 0.01798150 0.35078400 1.0
I I26 1 0.79184550 0.98201850 0.64921600 1.0
I I27 1 0.20815450 0.98201850 0.85078400 1.0
O O28 1 0.00440000 0.28212400 0.94476200 1.0
O O29 1 0.99560000 0.28212400 0.55523800 1.0
O O30 1 0.99560000 0.71787600 0.05523800 1.0
O O31 1 0.00440000 0.71787600 0.44476200 1.0
O O32 1 0.50440000 0.78212400 0.94476200 1.0
O O33 1 0.49560000 0.78212400 0.55523800 1.0
O O34 1 0.49560000 0.21787600 0.05523800 1.0
O O35 1 0.50440000 0.21787600 0.44476200 1.0
|
[
[
4.608882099903055,
2.491718550908323,
8.588037906886834
],
[
3.7384446229059245,
3.6707611403104456,
4.187596786886834
],
[
6.093335361071593,
1.766215979340828,
5.68279984574547
],
[
4.86507631777059,
0.8594440676561346,
2.6923937280281973
],
[
2.253991361737387,
4.39626371187794,
7.092834848028198
],
[
3.48225040503839,
5.303035623562634,
10.083240965745471
],
[
4.883560381964622,
0.7856237234350238,
5.627486371345675
],
[
6.158439245012515,
1.7268130841951752,
2.7477072024279923
],
[
2.1888874777964644,
4.435666607023593,
10.027927491345675
],
[
3.4637663408443577,
5.376855967783745,
7.148148322427994
],
[
6.527986283273679,
4.990542440900621,
10.635039639810797
],
[
1.6557268011105828,
1.3935585074534462,
6.541036173962872
],
[
6.691599921698398,
4.768921183765321,
6.234598519810798
],
[
1.819340439535302,
1.171937250318147,
2.1405950539628713
],
[
5.201618278778638,
1.7656983310467658,
2.491008270856558
],
[
5.12816180361792,
1.7114685097640412,
5.88418530291711
],
[
3.14570844403034,
4.396781360172002,
10.284626422917109
],
[
3.2191649191910594,
4.451011181454728,
6.891449390856559
]
] |
[
[
6.448412943262496,
0,
1.987376226886834
],
[
1.8989137795464837,
6.162479691218769,
1.987376226886834
],
[
0,
0,
8.80088224
]
] |
[
56,
56,
1,
1,
1,
1,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.536571
| 3.6603
| 0.001418
| 15
| 15
|
[
"Ba",
"H",
"I",
"O"
] |
mp-1245562
|
mp-1245562
|
CdSiN2
|
# generated using pymatgen
data_CdSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36836735
_cell_length_b 4.83855626
_cell_length_c 8.27370596
_cell_angle_alpha 90.00000470
_cell_angle_beta 140.40761643
_cell_angle_gamma 116.78567661
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSiN2
_chemical_formula_sum 'Cd2 Si2 N4'
_cell_volume 96.85045399
_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 0.50000000 0.75000000 1
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1
Si Si2 1 0.00000000 0.50000000 0.25000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.09407600 0.12500000 1
N N5 1 0.50000000 0.90592400 0.62500000 1
N N6 1 0.31184800 0.40592400 0.28092400 1
N N7 1 0.68815200 0.59407600 0.96907600 1
|
# generated using pymatgen
data_CdSiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83855617
_cell_length_b 4.83855617
_cell_length_c 8.27370596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSiN2
_chemical_formula_sum 'Cd4 Si4 N8'
_cell_volume 193.70090819
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.00000000 0.25000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.50000000 0.75000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.50000000 1.0
Si Si7 1 0.50000000 0.00000000 0.75000000 1.0
N N8 1 0.15592400 0.75000000 0.12500000 1.0
N N9 1 0.84407600 0.25000000 0.12500000 1.0
N N10 1 0.25000000 0.15592400 0.87500000 1.0
N N11 1 0.75000000 0.84407600 0.87500000 1.0
N N12 1 0.65592400 0.25000000 0.62500000 1.0
N N13 1 0.34407600 0.75000000 0.62500000 1.0
N N14 1 0.75000000 0.65592400 0.37500000 1.0
N N15 1 0.25000000 0.34407600 0.37500000 1.0
|
[
[
0.2542629275064977,
3.1325653394573667,
0.5036669470328836
],
[
1.6092991236359395,
2.088376892971578,
-2.1805168419457335
],
[
2.964335319765382,
1.044188446485789,
0.5036667190756492
],
[
0,
0,
0
],
[
2.7127171203439238,
4.047591851866648,
-2.678946916882616
],
[
1.3105306887459265,
1.1733503805622951,
-0.08816151298171852
],
[
2.9683597335857175,
0.5220942232428945,
2.1857534431938914
],
[
-0.554411048131809,
2.6104711162144723,
2.5960223188875076
]
] |
[
[
4.319371515894823,
0,
-2.1805170699029675
],
[
-1.1007732686229428,
4.176753785943155,
-2.1805166139884995
],
[
0,
0,
5.36836735
]
] |
[
48,
48,
14,
14,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.719607
| 0
| 0.038489
| 122
| 122
|
[
"Cd",
"N",
"Si"
] |
mp-863667
|
mp-863667
|
Er2TlAg
|
# generated using pymatgen
data_Er2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22902919
_cell_length_b 5.22902919
_cell_length_c 5.22902919
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlAg
_chemical_formula_sum 'Er2 Tl1 Ag1'
_cell_volume 101.09931220
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 1
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39496400
_cell_length_b 7.39496400
_cell_length_c 7.39496400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2TlAg
_chemical_formula_sum 'Er8 Tl4 Ag4'
_cell_volume 404.39724857
_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 0.25000000 1.0
Er Er1 1 0.75000000 0.25000000 0.75000000 1.0
Er Er2 1 0.75000000 0.75000000 0.75000000 1.0
Er Er3 1 0.75000000 0.75000000 0.25000000 1.0
Er Er4 1 0.25000000 0.25000000 0.75000000 1.0
Er Er5 1 0.25000000 0.25000000 0.25000000 1.0
Er Er6 1 0.25000000 0.75000000 0.25000000 1.0
Er Er7 1 0.25000000 0.75000000 0.75000000 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
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.509490705223455,
1.0673711138015685,
2.6145145949999993
],
[
4.528472115670366,
3.202113341404708,
7.843543785
],
[
0,
0,
0
],
[
3.0189814104469104,
2.1347422276031387,
5.229029189999999
]
] |
[
[
4.5284721156703664,
0,
2.6145145949999997
],
[
1.5094907052234547,
4.269484455206277,
2.6145145949999997
],
[
0,
0,
5.22902919
]
] |
[
68,
68,
81,
47
] |
[
1,
1,
1
] | -0.340436
| 0
| 0
| 225
| 225
|
[
"Er",
"Tl",
"Ag"
] |
mp-1112086
|
mp-1112086
|
K2ScAgI6
|
# generated using pymatgen
data_K2ScAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37011631
_cell_length_b 8.37011631
_cell_length_c 8.37011631
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScAgI6
_chemical_formula_sum 'K2 Sc1 Ag1 I6'
_cell_volume 414.64790981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.75535100 0.24464800 0.24464800 1
I I5 1 0.24464800 0.24464900 0.75535100 1
I I6 1 0.24464800 0.75535100 0.75535100 1
I I7 1 0.24464800 0.75535200 0.24464900 1
I I8 1 0.75535100 0.24464800 0.75535100 1
I I9 1 0.75535100 0.75535200 0.24464800 1
|
# generated using pymatgen
data_K2ScAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.83713200
_cell_length_b 11.83713200
_cell_length_c 11.83713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2ScAgI6
_chemical_formula_sum 'K8 Sc4 Ag4 I24'
_cell_volume 1658.59164102
_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 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc8 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.24464800 0.00000000 1.0
I I17 1 0.74464800 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75535200 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74464800 1.0
I I20 1 0.00000000 0.50000000 0.25535200 1.0
I I21 1 0.75535200 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74464800 0.50000000 1.0
I I23 1 0.74464800 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25535200 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24464800 1.0
I I26 1 0.00000000 0.00000000 0.75535200 1.0
I I27 1 0.75535200 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24464800 0.50000000 1.0
I I29 1 0.24464800 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75535200 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24464800 1.0
I I32 1 0.50000000 0.50000000 0.75535200 1.0
I I33 1 0.25535200 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74464800 0.00000000 1.0
I I35 1 0.24464800 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25535200 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74464800 1.0
I I38 1 0.50000000 0.00000000 0.25535200 1.0
I I39 1 0.25535200 0.50000000 0.00000000 1.0
|
[
[
2.4162444523634883,
1.7085428372705982,
4.185058154999999
],
[
7.248733357090464,
5.125628511811797,
12.555174464999999
],
[
0,
0,
0
],
[
4.832488904726976,
3.417085674541199,
8.37011631
],
[
3.5984959491937767,
5.162204996872085,
6.232794555067034
],
[
2.3645199073717427,
1.6719731863816583,
8.370120495058154
],
[
6.066462530304559,
1.671973186381659,
10.507438064932964
],
[
3.5985080304160375,
5.162198162700737,
10.50744224999112
],
[
6.066462530304559,
1.671973186381659,
6.232794555067033
],
[
7.300453069593306,
5.162204996872085,
8.370120495058154
]
] |
[
[
7.248733357090466,
0,
4.185058154999999
],
[
2.4162444523634874,
6.834171349082395,
4.185058154999999
],
[
0,
0,
8.37011631
]
] |
[
19,
19,
21,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.305105
| 2.1951
| 0.050561
| 225
| 225
|
[
"Ag",
"I",
"K",
"Sc"
] |
mp-1215370
|
mp-1215370
|
Zr4CuS8
|
# generated using pymatgen
data_Zr4CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42457312
_cell_length_b 7.42457312
_cell_length_c 7.42457312
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4CuS8
_chemical_formula_sum 'Zr4 Cu1 S8'
_cell_volume 289.40062729
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61760600 0.12746500 0.12746500 1
Zr Zr1 1 0.12746500 0.61760600 0.12746500 1
Zr Zr2 1 0.12746500 0.12746500 0.61760600 1
Zr Zr3 1 0.12746500 0.12746500 0.12746500 1
Cu Cu4 1 0.75000000 0.75000000 0.75000000 1
S S5 1 0.36728300 0.87757200 0.87757200 1
S S6 1 0.87757200 0.36728300 0.87757200 1
S S7 1 0.87757200 0.87757200 0.36728300 1
S S8 1 0.87757200 0.87757200 0.87757200 1
S S9 1 0.88641000 0.37119700 0.37119700 1
S S10 1 0.37119700 0.88641000 0.37119700 1
S S11 1 0.37119700 0.37119700 0.88641000 1
S S12 1 0.37119700 0.37119700 0.37119700 1
|
# generated using pymatgen
data_Zr4CuS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.49993200
_cell_length_b 10.49993200
_cell_length_c 10.49993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4CuS8
_chemical_formula_sum 'Zr16 Cu4 S32'
_cell_volume 1157.60250952
_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 0.87253533 0.12746467 0.12746467 1.0
Zr Zr1 1 0.87253533 0.37253533 0.37253533 1.0
Zr Zr2 1 0.62746467 0.12746467 0.37253533 1.0
Zr Zr3 1 0.62746467 0.37253533 0.12746467 1.0
Zr Zr4 1 0.87253533 0.62746467 0.62746467 1.0
Zr Zr5 1 0.87253533 0.87253533 0.87253533 1.0
Zr Zr6 1 0.62746467 0.62746467 0.87253533 1.0
Zr Zr7 1 0.62746467 0.87253533 0.62746467 1.0
Zr Zr8 1 0.37253533 0.12746467 0.62746467 1.0
Zr Zr9 1 0.37253533 0.37253533 0.87253533 1.0
Zr Zr10 1 0.12746467 0.12746467 0.87253533 1.0
Zr Zr11 1 0.12746467 0.37253533 0.62746467 1.0
Zr Zr12 1 0.37253533 0.62746467 0.12746467 1.0
Zr Zr13 1 0.37253533 0.87253533 0.37253533 1.0
Zr Zr14 1 0.12746467 0.62746467 0.37253533 1.0
Zr Zr15 1 0.12746467 0.87253533 0.12746467 1.0
Cu Cu16 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu17 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu19 1 0.25000000 0.25000000 0.25000000 1.0
S S20 1 0.62242767 0.87757233 0.37757233 1.0
S S21 1 0.62242767 0.62242767 0.12242767 1.0
S S22 1 0.87757233 0.87757233 0.12242767 1.0
S S23 1 0.87757233 0.62242767 0.37757233 1.0
S S24 1 0.62880333 0.87119667 0.87119667 1.0
S S25 1 0.62880333 0.12880333 0.12880333 1.0
S S26 1 0.87119667 0.87119667 0.62880333 1.0
S S27 1 0.87119667 0.12880333 0.37119667 1.0
S S28 1 0.62242767 0.37757233 0.87757233 1.0
S S29 1 0.62242767 0.12242767 0.62242767 1.0
S S30 1 0.87757233 0.37757233 0.62242767 1.0
S S31 1 0.87757233 0.12242767 0.87757233 1.0
S S32 1 0.62880333 0.37119667 0.37119667 1.0
S S33 1 0.62880333 0.62880333 0.62880333 1.0
S S34 1 0.87119667 0.37119667 0.12880333 1.0
S S35 1 0.87119667 0.62880333 0.87119667 1.0
S S36 1 0.12242767 0.87757233 0.87757233 1.0
S S37 1 0.12242767 0.62242767 0.62242767 1.0
S S38 1 0.37757233 0.87757233 0.62242767 1.0
S S39 1 0.37757233 0.62242767 0.87757233 1.0
S S40 1 0.12880333 0.87119667 0.37119667 1.0
S S41 1 0.12880333 0.12880333 0.62880333 1.0
S S42 1 0.37119667 0.87119667 0.12880333 1.0
S S43 1 0.37119667 0.12880333 0.87119667 1.0
S S44 1 0.12242767 0.37757233 0.37757233 1.0
S S45 1 0.12242767 0.12242767 0.12242767 1.0
S S46 1 0.37757233 0.37757233 0.12242767 1.0
S S47 1 0.37757233 0.12242767 0.37757233 1.0
S S48 1 0.12880333 0.37119667 0.87119667 1.0
S S49 1 0.12880333 0.62880333 0.12880333 1.0
S S50 1 0.37119667 0.37119667 0.62880333 1.0
S S51 1 0.37119667 0.62880333 0.37119667 1.0
|
[
[
7.48038735050955,
5.289428074843449,
9.31731583319504
],
[
7.48038735050955,
5.289428074843449,
12.956403526804962
],
[
6.429873220754379,
2.318125415314786,
11.136859680000002
],
[
4.328844961244037,
5.289428074843448,
11.13685968
],
[
2.143289644725031,
1.5155346418319786,
3.7122865600000035
],
[
1.049588228628651,
0.7421755005208232,
5.6066255564158425
],
[
1.049588228628651,
0.7421755005208232,
1.817947563584163
],
[
2.143285358145742,
3.83561812790401,
3.712286560000003
],
[
4.330679617179922,
0.7421755005208239,
3.712286560000002
],
[
5.390834263757068,
3.8118909175514886,
5.511954824562723
],
[
5.390834263757066,
3.8118909175514872,
9.337191415437282
],
[
4.286583576029351,
0.6885983198627772,
7.424573120000002
],
[
2.078082200573916,
3.811890917551486,
7.424573120000001
]
] |
[
[
6.429868934175089,
0,
3.712286560000001
],
[
2.1432896447250296,
6.0621385673278985,
3.7122865600000003
],
[
0,
0,
7.42457312
]
] |
[
40,
40,
40,
40,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.714979
| 0
| 0
| 216
| 216
|
[
"Cu",
"S",
"Zr"
] |
mp-1207960
|
mp-1207960
|
Tm2MgTiO6
|
# generated using pymatgen
data_Tm2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58375900
_cell_length_b 5.26002700
_cell_length_c 9.23821068
_cell_angle_alpha 56.00872130
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgTiO6
_chemical_formula_sum 'Tm4 Mg2 Ti2 O12'
_cell_volume 224.96828438
_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 0.06778500 0.72419300 0.75546200 1
Tm Tm1 1 0.93221500 0.27580700 0.24453800 1
Tm Tm2 1 0.56778500 0.27580700 0.74453800 1
Tm Tm3 1 0.43221500 0.72419300 0.25546200 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.44848800 0.88087300 0.74229100 1
O O9 1 0.55151200 0.11912700 0.25770900 1
O O10 1 0.94848800 0.11912700 0.75770900 1
O O11 1 0.05151200 0.88087300 0.24229100 1
O O12 1 0.79662500 0.74621400 0.56903700 1
O O13 1 0.20337500 0.25378600 0.43096300 1
O O14 1 0.29662500 0.25378600 0.93096300 1
O O15 1 0.70337500 0.74621400 0.06903700 1
O O16 1 0.31357400 0.64038100 0.55642000 1
O O17 1 0.68642600 0.35961900 0.44358000 1
O O18 1 0.81357400 0.35961900 0.94358000 1
O O19 1 0.18642600 0.64038100 0.05642000 1
|
# generated using pymatgen
data_Tm2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26002700
_cell_length_b 5.58375900
_cell_length_c 9.23821068
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.99127870
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2MgTiO6
_chemical_formula_sum 'Tm4 Mg2 Ti2 O12'
_cell_volume 224.96828450
_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 0.27580700 0.93221500 0.75546200 1.0
Tm Tm1 1 0.72419300 0.06778500 0.24453800 1.0
Tm Tm2 1 0.72419300 0.43221500 0.74453800 1.0
Tm Tm3 1 0.27580700 0.56778500 0.25546200 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.11912700 0.55151200 0.74229100 1.0
O O9 1 0.88087300 0.44848800 0.25770900 1.0
O O10 1 0.88087300 0.05151200 0.75770900 1.0
O O11 1 0.11912700 0.94848800 0.24229100 1.0
O O12 1 0.25378600 0.20337500 0.56903700 1.0
O O13 1 0.74621400 0.79662500 0.43096300 1.0
O O14 1 0.74621400 0.70337500 0.93096300 1.0
O O15 1 0.25378600 0.29662500 0.06903700 1.0
O O16 1 0.35961900 0.68642600 0.55642000 1.0
O O17 1 0.64038100 0.31357400 0.44358000 1.0
O O18 1 0.64038100 0.18642600 0.94358000 1.0
O O19 1 0.35961900 0.81357400 0.05642000 1.0
|
[
[
2.7368171448882577,
5.2052638961849995,
1.8391768721831958
],
[
2.5228031933263066,
0.3784951038150005,
5.755619403287647
],
[
5.1526133624335895,
2.413384396185,
1.8928153134629258
],
[
0.10700697578097543,
3.1703746038149996,
5.701980962007917
],
[
2.6298101691072824,
2.7918795,
7.627499251515492
],
[
-7.538500904853067e-49,
1.231130626414353e-32,
3.830101113780071
],
[
2.6298101691072824,
2.7918795,
3.797398137735421
],
[
0,
0,
0
],
[
1.9820142897714232,
3.079510093608,
1.9494557385007731
],
[
3.2776060484431415,
2.5042489063919997,
5.645340536970069
],
[
0.6477958793358589,
0.287630593608,
1.8479423992346482
],
[
4.611824458878706,
5.2961284063919996,
5.7468538762361945
],
[
3.601519766972084,
1.1355969866250004,
3.2564770723088055
],
[
1.65810057124248,
4.448162013375,
4.338319203162037
],
[
4.287910740349762,
3.927476486625,
0.47551511333731605
],
[
0.9717095978648016,
1.656282513375,
7.119281162133527
],
[
4.2245217960336,
3.8328373553339996,
3.3453785087889543
],
[
1.0350985421809646,
1.750921644666,
4.249417766681888
],
[
3.664908711288247,
1.0409578553339998,
0.38661367685716636
],
[
1.5947116269263175,
4.542801144666,
7.208182598613676
]
] |
[
[
5.259620338214565,
0,
-0.06540595208929992
],
[
-3.419066293280113e-16,
5.583759,
3.419066293280113e-16
],
[
0,
0,
7.660202227560142
]
] |
[
69,
69,
69,
69,
12,
12,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.726637
| 3.246
| 0.017058
| 14
| 14
|
[
"Mg",
"O",
"Ti",
"Tm"
] |
mp-1184347
|
mp-1184347
|
EuMgTl2
|
# generated using pymatgen
data_EuMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36972788
_cell_length_b 5.36972788
_cell_length_c 5.36972788
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgTl2
_chemical_formula_sum 'Eu1 Mg1 Tl2'
_cell_volume 109.48177657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_EuMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59394199
_cell_length_b 7.59394199
_cell_length_c 7.59394199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuMgTl2
_chemical_formula_sum 'Eu4 Mg4 Tl8'
_cell_volume 437.92710527
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.50000000 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Eu Eu3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.100213836993039,
2.1921822272661426,
5.369727880000001
],
[
0,
0,
0
],
[
4.650320755489559,
3.288273340899215,
8.05459182
],
[
1.550106918496519,
1.096091113633071,
2.684863940000001
]
] |
[
[
4.650320755489559,
0,
2.68486394
],
[
1.5501069184965186,
4.384364454532288,
2.68486394
],
[
0,
0,
5.369727880000001
]
] |
[
63,
12,
81,
81
] |
[
1,
1,
1
] | -0.305951
| 0
| 0
| 225
| 225
|
[
"Eu",
"Mg",
"Tl"
] |
mp-1225399
|
mp-1225399
|
Dy3NiPd2
|
# generated using pymatgen
data_Dy3NiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49258700
_cell_length_b 5.52677800
_cell_length_c 10.54499966
_cell_angle_alpha 83.02416924
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3NiPd2
_chemical_formula_sum 'Dy6 Ni2 Pd4'
_cell_volume 259.88921115
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.40414800 0.78374800 1
Dy Dy1 1 0.75000000 0.59585200 0.21625200 1
Dy Dy2 1 0.25000000 0.11125100 0.12374600 1
Dy Dy3 1 0.75000000 0.88874900 0.87625400 1
Dy Dy4 1 0.25000000 0.25880500 0.45626700 1
Dy Dy5 1 0.75000000 0.74119500 0.54373300 1
Ni Ni6 1 0.25000000 0.77477400 0.35963000 1
Ni Ni7 1 0.75000000 0.22522600 0.64037000 1
Pd Pd8 1 0.25000000 0.64624100 0.02807800 1
Pd Pd9 1 0.75000000 0.35375900 0.97192200 1
Pd Pd10 1 0.25000000 0.92370600 0.69400600 1
Pd Pd11 1 0.75000000 0.07629400 0.30599400 1
|
# generated using pymatgen
data_Dy3NiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52677800
_cell_length_b 4.49258700
_cell_length_c 10.54499966
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.97583076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3NiPd2
_chemical_formula_sum 'Dy6 Ni2 Pd4'
_cell_volume 259.88921122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.40414800 0.25000000 0.21625200 1.0
Dy Dy1 1 0.59585200 0.75000000 0.78374800 1.0
Dy Dy2 1 0.11125100 0.25000000 0.87625400 1.0
Dy Dy3 1 0.88874900 0.75000000 0.12374600 1.0
Dy Dy4 1 0.25880500 0.25000000 0.54373300 1.0
Dy Dy5 1 0.74119500 0.75000000 0.45626700 1.0
Ni Ni6 1 0.77477400 0.25000000 0.64037000 1.0
Ni Ni7 1 0.22522600 0.75000000 0.35963000 1.0
Pd Pd8 1 0.64624100 0.25000000 0.97192200 1.0
Pd Pd9 1 0.35375900 0.75000000 0.02807800 1.0
Pd Pd10 1 0.92370600 0.25000000 0.30599400 1.0
Pd Pd11 1 0.07629400 0.75000000 0.69400600 1.0
|
[
[
3.3694402500000002,
3.268764150436338,
7.864668210137436
],
[
1.1231467499999999,
2.2171017196729137,
2.0091007023141056
],
[
3.36944025,
4.8755578061937275,
0.7083458722734158
],
[
1.1231467499999996,
0.6103080639155243,
9.165423040178126
],
[
3.36944025,
4.0660963535956265,
4.313822485940041
],
[
1.12314675,
1.419769516513624,
5.559946426511501
],
[
3.3694402500000002,
1.2355596264612259,
3.6411196113784516
],
[
1.1231467499999999,
4.2503062436480255,
6.232649301073091
],
[
3.3694402500000002,
1.940674424343979,
0.058628582431485186
],
[
1.1231467499999999,
3.545191445765273,
9.815140330020057
],
[
3.3694402500000002,
0.4185386506941151,
7.267082155384498
],
[
1.1231467499999999,
5.067327219415136,
2.6066867570670444
]
] |
[
[
4.492587,
0,
2.750916144720505e-16
],
[
-3.3591240391905026e-16,
5.485865870109252,
-0.6712307475484578
],
[
0,
0,
10.54499966
]
] |
[
66,
66,
66,
66,
66,
66,
28,
28,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.754308
| 0
| 0
| 11
| 11
|
[
"Dy",
"Ni",
"Pd"
] |
mp-1225214
|
mp-1225214
|
EuAl3Ag2
|
# generated using pymatgen
data_EuAl3Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59428172
_cell_length_b 5.59428172
_cell_length_c 4.41727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAl3Ag2
_chemical_formula_sum 'Eu1 Al3 Ag2'
_cell_volume 119.72183257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Ag Ag4 1 0.66666700 0.33333300 0.00000000 1
Ag Ag5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_EuAl3Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59428172
_cell_length_b 5.59428172
_cell_length_c 4.41727100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAl3Ag2
_chemical_formula_sum 'Eu1 Al3 Ag2'
_cell_volume 119.72182869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag4 1 0.66666667 0.33333333 0.00000000 1.0
Ag Ag5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.208635500000001,
2.422395124739901,
-1.3985705720566657
],
[
2.208635500000001,
2.422395124739901,
1.398570287943334
],
[
2.208635500000002,
4.844790249479802,
-2.841133324160694e-7
],
[
4.417271000000001,
1.614930083159934,
2.7971407652955564
],
[
4.417271000000001,
3.229860166319868,
-1.8940888823286486e-7
]
] |
[
[
4.417271,
0,
2.704798395558214e-16
],
[
1.8548612302024857e-15,
4.844790249479802,
-2.7971411441133323
],
[
0,
0,
5.59428172
]
] |
[
63,
13,
13,
13,
47,
47
] |
[
1,
1,
1
] | -0.321744
| 0
| 0
| 191
| 191
|
[
"Ag",
"Al",
"Eu"
] |
mp-621351
|
mp-621351
|
SmInAu
|
# generated using pymatgen
data_SmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83485795
_cell_length_b 7.83485795
_cell_length_c 4.12555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999954
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInAu
_chemical_formula_sum 'Sm3 In3 Au3'
_cell_volume 219.31823489
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.58997300 0.50000000 1
Sm Sm1 1 0.58997300 0.00000000 0.50000000 1
Sm Sm2 1 0.41002700 0.41002700 0.50000000 1
In In3 1 0.00000000 0.25536700 0.00000000 1
In In4 1 0.25536700 0.00000000 0.00000000 1
In In5 1 0.74463300 0.74463300 0.00000000 1
Au Au6 1 0.00000000 0.00000000 0.50000000 1
Au Au7 1 0.66666700 0.33333300 0.00000000 1
Au Au8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_SmInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83485795
_cell_length_b 7.83485795
_cell_length_c 4.12555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInAu
_chemical_formula_sum 'Sm3 In3 Au3'
_cell_volume 219.31823413
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.58997300 0.50000000 1.0
Sm Sm1 1 0.58997300 0.00000000 0.50000000 1.0
Sm Sm2 1 0.41002700 0.41002700 0.50000000 1.0
In In3 1 0.00000000 0.25536700 0.00000000 1.0
In In4 1 0.25536700 0.00000000 0.00000000 1.0
In In5 1 0.74463300 0.74463300 0.00000000 1.0
Au Au6 1 0.00000000 0.00000000 0.50000000 1.0
Au Au7 1 0.66666667 0.33333333 0.00000000 1.0
Au Au8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
2.062775,
7.527553445134553e-17,
4.622354649335351
],
[
2.0627750000000007,
2.7821094810127605,
1.6062516279961188
],
[
2.062775000000001,
4.003076570180844,
5.523680593193568
],
[
2.5977550931995582e-15,
6.785186051193604,
-1.9166648593573132
],
[
1.9343741683144665e-15,
5.052473444858447,
2.917046849377319
],
[
6.633809248850917e-16,
1.7327126063351572,
6.834475851030067
],
[
2.062775,
0,
1.2630854005555907e-16
],
[
8.659183643998528e-16,
2.2617286837312016,
3.917428956841679
],
[
4.125550000000001,
4.523457367462403,
-3.6316642134934385e-8
]
] |
[
[
4.12555,
0,
2.5261708011111814e-16
],
[
2.5977550931995582e-15,
6.785186051193604,
-3.9174290294749636
],
[
0,
0,
7.834857950000001
]
] |
[
62,
62,
62,
49,
49,
49,
79,
79,
79
] |
[
1,
1,
1
] | -0.739014
| 0
| 0
| 189
| 189
|
[
"Au",
"In",
"Sm"
] |
mp-1209291
|
mp-1209291
|
Rb3YbV2O8
|
# generated using pymatgen
data_Rb3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07650998
_cell_length_b 6.07650998
_cell_length_c 7.93525800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999975
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3YbV2O8
_chemical_formula_sum 'Rb3 Yb1 V2 O8'
_cell_volume 253.74653178
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.31903700 1
Rb Rb1 1 0.33333300 0.66666700 0.68096300 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.66666700 0.33333300 0.75602800 1
V V5 1 0.33333300 0.66666700 0.24397200 1
O O6 1 0.66666700 0.33333300 0.97262000 1
O O7 1 0.33333300 0.66666700 0.02738000 1
O O8 1 0.82344900 0.64689700 0.67871500 1
O O9 1 0.17655100 0.35310300 0.32128500 1
O O10 1 0.82344900 0.17655100 0.67871500 1
O O11 1 0.17655100 0.82344900 0.32128500 1
O O12 1 0.35310300 0.17655100 0.67871500 1
O O13 1 0.64689700 0.82344900 0.32128500 1
|
# generated using pymatgen
data_Rb3YbV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07650998
_cell_length_b 6.07650998
_cell_length_c 7.93525800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3YbV2O8
_chemical_formula_sum 'Rb3 Yb1 V2 O8'
_cell_volume 253.74653138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.31903700 1.0
Rb Rb1 1 0.33333333 0.66666667 0.68096300 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.66666667 0.33333333 0.75602800 1.0
V V5 1 0.33333333 0.66666667 0.24397200 1.0
O O6 1 0.66666667 0.33333333 0.97262000 1.0
O O7 1 0.33333333 0.66666667 0.02738000 1.0
O O8 1 0.82344850 0.64689700 0.67871500 1.0
O O9 1 0.17655150 0.35310300 0.32128500 1.0
O O10 1 0.82344850 0.17655150 0.67871500 1.0
O O11 1 0.17655150 0.82344850 0.32128500 1.0
O O12 1 0.35310300 0.17655150 0.67871500 1.0
O O13 1 0.64689700 0.82344850 0.32128500 1.0
|
[
[
7.458115608769117e-16,
3.5082746682674846,
5.403617093454001
],
[
3.0382550014808025,
1.7541373341337425,
2.5316409065460013
],
[
0,
0,
0
],
[
0,
0,
3.967629
],
[
7.458115608769117e-16,
3.5082746682674846,
1.9359807647760015
],
[
3.0382550014808025,
1.7541373341337425,
5.999277235224001
],
[
7.458115608769117e-16,
3.5082746682674846,
0.21726736404000138
],
[
3.0382550014808025,
1.7541373341337425,
7.7179906359600015
],
[
-1.4290310869264886,
4.333322638553287,
2.549479366530001
],
[
4.467286088407291,
0.9290893638479415,
5.385778633470002
],
[
-1.3209543736167462e-16,
1.858168202871878,
2.549479366530001
],
[
3.038255001480802,
3.40424379952935,
5.385778633470001
],
[
1.42903108692649,
4.333322638553287,
2.5494793665300017
],
[
1.6092239145543128,
0.9290893638479414,
5.38577863347
]
] |
[
[
6.076510002961604,
0,
1.7213351891863004e-15
],
[
-3.038255001480801,
5.262412002401228,
3.7207892484969737e-16
],
[
0,
0,
7.935258
]
] |
[
37,
37,
37,
70,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.496629
| 0
| 0
| 164
| 164
|
[
"O",
"Rb",
"V",
"Yb"
] |
mp-754712
|
mp-754712
|
NClO3
|
# generated using pymatgen
data_NClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10723900
_cell_length_b 6.99650400
_cell_length_c 11.95156200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NClO3
_chemical_formula_sum 'N4 Cl4 O12'
_cell_volume 343.44383953
_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
N N0 1 0.16477300 0.98872500 0.53564400 1
N N1 1 0.33522700 0.01127500 0.03564400 1
N N2 1 0.66477300 0.51127500 0.46435600 1
N N3 1 0.83522700 0.48872500 0.96435600 1
Cl Cl4 1 0.21692500 0.95636700 0.75816700 1
Cl Cl5 1 0.28307500 0.04363300 0.25816700 1
Cl Cl6 1 0.71692500 0.54363300 0.24183300 1
Cl Cl7 1 0.78307500 0.45636700 0.74183300 1
O O8 1 0.02211100 0.92872700 0.45361600 1
O O9 1 0.03206500 0.88585900 0.63978300 1
O O10 1 0.12468300 0.89433800 0.04863400 1
O O11 1 0.37531700 0.10566200 0.54863400 1
O O12 1 0.46793500 0.11414100 0.13978300 1
O O13 1 0.47788900 0.07127300 0.95361600 1
O O14 1 0.52211100 0.57127300 0.54638400 1
O O15 1 0.53206500 0.61414100 0.36021700 1
O O16 1 0.62468300 0.60566200 0.95136600 1
O O17 1 0.87531700 0.39433800 0.45136600 1
O O18 1 0.96793500 0.38585900 0.86021700 1
O O19 1 0.97788900 0.42872700 0.04638400 1
|
# generated using pymatgen
data_NClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10723900
_cell_length_b 6.99650400
_cell_length_c 11.95156200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NClO3
_chemical_formula_sum 'N4 Cl4 O12'
_cell_volume 343.44383953
_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
N N0 1 0.16477300 0.98872500 0.53564400 1.0
N N1 1 0.33522700 0.01127500 0.03564400 1.0
N N2 1 0.66477300 0.51127500 0.46435600 1.0
N N3 1 0.83522700 0.48872500 0.96435600 1.0
Cl Cl4 1 0.21692500 0.95636700 0.75816700 1.0
Cl Cl5 1 0.28307500 0.04363300 0.25816700 1.0
Cl Cl6 1 0.71692500 0.54363300 0.24183300 1.0
Cl Cl7 1 0.78307500 0.45636700 0.74183300 1.0
O O8 1 0.02211100 0.92872700 0.45361600 1.0
O O9 1 0.03206500 0.88585900 0.63978300 1.0
O O10 1 0.12468300 0.89433800 0.04863400 1.0
O O11 1 0.37531700 0.10566200 0.54863400 1.0
O O12 1 0.46793500 0.11414100 0.13978300 1.0
O O13 1 0.47788900 0.07127300 0.95361600 1.0
O O14 1 0.52211100 0.57127300 0.54638400 1.0
O O15 1 0.53206500 0.61414100 0.36021700 1.0
O O16 1 0.62468300 0.60566200 0.95136600 1.0
O O17 1 0.87531700 0.39433800 0.45136600 1.0
O O18 1 0.96793500 0.38585900 0.86021700 1.0
O O19 1 0.97788900 0.42872700 0.04638400 1.0
|
[
[
0.6767620917469995,
6.9176184174,
6.401782475928
],
[
1.3768574082529998,
0.0788855826,
0.4260014759280001
],
[
2.730381591747,
3.5771375826000003,
5.549779524072
],
[
3.430476908253,
3.4193664174,
11.525560524071999
],
[
0.8909628200749996,
6.6912255409679995,
9.061279906854
],
[
1.162656679925,
0.30527845903199996,
3.0854989068539997
],
[
2.9445823200749994,
3.8035304590320003,
2.8902820931460003
],
[
3.216276179925,
3.192973540968,
8.866063093146
],
[
0.09081516152899959,
6.497842170408,
5.421419748192
],
[
0.13169861853499962,
6.197916036935999,
7.646406191045999
],
[
0.5121028802369997,
6.257239394351999,
0.5812522663080003
],
[
1.541516619763,
0.739264605648,
6.557033266307999
],
[
1.921920881465,
0.798587963064,
1.670625191046
],
[
1.9628043384709999,
0.498661829592,
11.397200748191999
],
[
2.1444346615289995,
3.996913829592,
6.530142251808
],
[
2.1853181185349997,
4.296839963064,
4.305155808954
],
[
2.5657223802369993,
4.2375166056480005,
11.370309733692
],
[
3.595136119763,
2.7589873943520002,
5.394528733692
],
[
3.9755403814649997,
2.699664036936,
10.280936808954
],
[
4.016423838471,
2.999590170408,
0.5543612518080004
]
] |
[
[
4.107239,
0,
2.514958547341588e-16
],
[
-4.2841231144108264e-16,
6.996504,
4.2841231144108264e-16
],
[
0,
0,
11.951562
]
] |
[
7,
7,
7,
7,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.521955
| 2.943
| 0
| 19
| 19
|
[
"Cl",
"N",
"O"
] |
mp-2389
|
mp-2389
|
NdMg2
|
# generated using pymatgen
data_NdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13832467
_cell_length_b 6.13832467
_cell_length_c 6.13832467
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg2
_chemical_formula_sum 'Nd2 Mg4'
_cell_volume 163.54398243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.12500000 0.12500000 0.12500000 1
Mg Mg3 1 0.62500000 0.12500000 0.12500000 1
Mg Mg4 1 0.12500000 0.62500000 0.12500000 1
Mg Mg5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_NdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68090200
_cell_length_b 8.68090200
_cell_length_c 8.68090200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg2
_chemical_formula_sum 'Nd8 Mg16'
_cell_volume 654.17592940
_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
Nd Nd0 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd1 1 0.25000000 0.25000000 0.25000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.25000000 0.75000000 0.75000000 1.0
Nd Nd4 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd5 1 0.75000000 0.25000000 0.75000000 1.0
Nd Nd6 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd7 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.12500000 0.12500000 0.62500000 1.0
Mg Mg9 1 0.37500000 0.12500000 0.87500000 1.0
Mg Mg10 1 0.37500000 0.37500000 0.62500000 1.0
Mg Mg11 1 0.12500000 0.37500000 0.87500000 1.0
Mg Mg12 1 0.12500000 0.62500000 0.12500000 1.0
Mg Mg13 1 0.37500000 0.62500000 0.37500000 1.0
Mg Mg14 1 0.37500000 0.87500000 0.12500000 1.0
Mg Mg15 1 0.12500000 0.87500000 0.37500000 1.0
Mg Mg16 1 0.62500000 0.12500000 0.12500000 1.0
Mg Mg17 1 0.87500000 0.12500000 0.37500000 1.0
Mg Mg18 1 0.87500000 0.37500000 0.12500000 1.0
Mg Mg19 1 0.62500000 0.37500000 0.37500000 1.0
Mg Mg20 1 0.62500000 0.62500000 0.62500000 1.0
Mg Mg21 1 0.87500000 0.62500000 0.87500000 1.0
Mg Mg22 1 0.87500000 0.87500000 0.62500000 1.0
Mg Mg23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
3.5439634005978213,
2.5059605528396567,
6.138324670000001
],
[
1.7719817002989113,
1.2529802764198303,
3.069162335000001
],
[
3.5439634005978204,
4.385430967469398,
9.207487005
],
[
6.201935951046186,
4.385430967469398,
7.672905837500001
],
[
6.2019359510461864,
4.385430967469399,
10.742068172500002
],
[
5.315945100896732,
1.879470414629742,
9.207487005
]
] |
[
[
5.315945100896733,
0,
3.0691623349999997
],
[
1.7719817002989093,
5.0119211056793125,
3.069162335000001
],
[
0,
0,
6.13832467
]
] |
[
60,
60,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.100641
| 0
| 0.018797
| 227
| 227
|
[
"Mg",
"Nd"
] |
mp-4612
|
mp-4612
|
TiCo2Ge
|
# generated using pymatgen
data_TiCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13343936
_cell_length_b 4.13343936
_cell_length_c 4.13343936
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo2Ge
_chemical_formula_sum 'Ti1 Co2 Ge1'
_cell_volume 49.93668556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.75000000 0.75000000 0.75000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TiCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84556600
_cell_length_b 5.84556600
_cell_length_c 5.84556600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo2Ge
_chemical_formula_sum 'Ti4 Co8 Ge4'
_cell_volume 199.74674248
_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 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.00000000 1.0
Co Co4 1 0.75000000 0.25000000 0.25000000 1.0
Co Co5 1 0.75000000 0.25000000 0.75000000 1.0
Co Co6 1 0.75000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.75000000 0.25000000 1.0
Co Co8 1 0.25000000 0.25000000 0.75000000 1.0
Co Co9 1 0.25000000 0.25000000 0.25000000 1.0
Co Co10 1 0.25000000 0.75000000 0.25000000 1.0
Co Co11 1 0.25000000 0.75000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.386442327174994,
1.6874695524560441,
4.133439359999999
],
[
1.1932211635874972,
0.8437347762280228,
2.0667196800000007
],
[
3.579663490762491,
2.5312043286840664,
6.200159039999999
],
[
0,
0,
0
]
] |
[
[
3.5796634907624916,
0,
2.0667196799999994
],
[
1.1932211635874965,
3.3749391049120883,
2.0667196799999994
],
[
0,
0,
4.13343936
]
] |
[
22,
27,
27,
32
] |
[
1,
1,
1
] | -0.512431
| 0
| 0
| 225
| 225
|
[
"Ti",
"Co",
"Ge"
] |
mp-1104209
|
mp-1104209
|
Nd(Ni2Sn)2
|
# generated using pymatgen
data_Nd(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77500799
_cell_length_b 6.77500799
_cell_length_c 6.77500799
_cell_angle_alpha 107.90143140
_cell_angle_beta 110.26177162
_cell_angle_gamma 110.26177162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Ni2Sn)2
_chemical_formula_sum 'Nd2 Ni8 Sn4'
_cell_volume 239.25652770
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.50000000 1
Nd Nd1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.72222400 0.44580600 0.44619000 1
Ni Ni3 1 0.27777600 0.72396600 0.72358200 1
Ni Ni4 1 0.99961600 0.94580600 0.22358200 1
Ni Ni5 1 0.00038400 0.22396600 0.94619000 1
Ni Ni6 1 0.00038400 0.27641800 0.55419400 1
Ni Ni7 1 0.99961600 0.55381000 0.27603400 1
Ni Ni8 1 0.27777600 0.05381000 0.05419400 1
Ni Ni9 1 0.72222400 0.77641800 0.77603400 1
Sn Sn10 1 0.31704000 0.40852000 0.40852000 1
Sn Sn11 1 0.68296000 0.09148000 0.09148000 1
Sn Sn12 1 0.00000000 0.90852000 0.59148000 1
Sn Sn13 1 0.00000000 0.59148000 0.90852000 1
|
# generated using pymatgen
data_Nd(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74659400
_cell_length_b 7.74659400
_cell_length_c 7.97392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Ni2Sn)2
_chemical_formula_sum 'Nd4 Ni16 Sn8'
_cell_volume 478.51305541
_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
Nd Nd0 1 0.00000000 0.00000000 0.25000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.25000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.75000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.36111200 0.86111200 0.83488600 1.0
Ni Ni5 1 0.13888800 0.63888800 0.33488600 1.0
Ni Ni6 1 0.63888800 0.86111200 0.33488600 1.0
Ni Ni7 1 0.86111200 0.63888800 0.83488600 1.0
Ni Ni8 1 0.63888800 0.86111200 0.66511400 1.0
Ni Ni9 1 0.86111200 0.63888800 0.16511400 1.0
Ni Ni10 1 0.13888800 0.63888800 0.66511400 1.0
Ni Ni11 1 0.36111200 0.86111200 0.16511400 1.0
Ni Ni12 1 0.86111200 0.36111200 0.33488600 1.0
Ni Ni13 1 0.63888800 0.13888800 0.83488600 1.0
Ni Ni14 1 0.13888800 0.36111200 0.83488600 1.0
Ni Ni15 1 0.36111200 0.13888800 0.33488600 1.0
Ni Ni16 1 0.13888800 0.36111200 0.16511400 1.0
Ni Ni17 1 0.36111200 0.13888800 0.66511400 1.0
Ni Ni18 1 0.63888800 0.13888800 0.16511400 1.0
Ni Ni19 1 0.86111200 0.36111200 0.66511400 1.0
Sn Sn20 1 0.65852000 0.15852000 0.50000000 1.0
Sn Sn21 1 0.34148000 0.84148000 0.50000000 1.0
Sn Sn22 1 0.84148000 0.65852000 0.50000000 1.0
Sn Sn23 1 0.65852000 0.84148000 0.00000000 1.0
Sn Sn24 1 0.15852000 0.65852000 0.00000000 1.0
Sn Sn25 1 0.84148000 0.34148000 0.00000000 1.0
Sn Sn26 1 0.34148000 0.15852000 0.00000000 1.0
Sn Sn27 1 0.15852000 0.34148000 0.50000000 1.0
|
[
[
1.5429976638998268,
2.778149973322895,
-2.2143781487811722
],
[
-0.09189061487618541,
5.55629994664579,
0.13187354356218428
],
[
3.6864658976408142,
1.535861318651936,
-0.4000284846627126
],
[
-0.04535406411243874,
3.0771344734519053,
1.9496244924753348
],
[
6.177384592385829,
0.29898450012900935,
2.800226246100516
],
[
-2.536272758857453,
4.314011291974833,
-1.2506302382878949
],
[
-2.3647664388607343,
4.0225722471733665,
1.5143773253180386
],
[
4.895645260931666,
2.4770318540143723,
1.628530051744649
],
[
1.0331621147367511,
1.2444222738504713,
0.39662719992040996
],
[
1.4977167073341797,
5.255181827337268,
2.7462801771422773
],
[
-0.9556234795352694,
5.048009627526634,
3.5193775385449313
],
[
2.406730528558911,
3.286440292442052,
1.1731258462360796
],
[
6.056652725866819,
0.5082903191191577,
0.23096705053167949
],
[
5.020002766060525,
2.2698596542037386,
-2.5772187426864446
]
] |
[
[
6.355771885351678,
0,
-2.34625169224906
],
[
-3.269776557552025,
5.556299946645791,
-2.082504605313286
],
[
0,
0,
6.77500799
]
] |
[
60,
60,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.410252
| 0
| 0
| 140
| 140
|
[
"Nd",
"Ni",
"Sn"
] |
mp-1220945
|
mp-1220945
|
NaPr2Se3
|
# generated using pymatgen
data_NaPr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42431432
_cell_length_b 7.42431432
_cell_length_c 7.42431432
_cell_angle_alpha 146.68948545
_cell_angle_beta 132.01785238
_cell_angle_gamma 59.66408580
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr2Se3
_chemical_formula_sum 'Na1 Pr2 Se3'
_cell_volume 165.48116892
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.66374300 0.66374300 0.00000000 1
Pr Pr2 1 0.33625700 0.33625700 0.00000000 1
Se Se3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.16656200 0.66656200 0.50000000 1
Se Se5 1 0.83343800 0.33343800 0.50000000 1
|
# generated using pymatgen
data_NaPr2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25580200
_cell_length_b 6.03736800
_cell_length_c 12.88099800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPr2Se3
_chemical_formula_sum 'Na2 Pr4 Se6'
_cell_volume 330.96233778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.33625700 1.0
Pr Pr3 1 0.50000000 0.50000000 0.16374300 1.0
Pr Pr4 1 0.50000000 0.50000000 0.83625700 1.0
Pr Pr5 1 0.00000000 0.00000000 0.66374300 1.0
Se Se6 1 0.00000000 0.50000000 0.00000000 1.0
Se Se7 1 0.00000000 0.50000000 0.33343800 1.0
Se Se8 1 0.50000000 0.00000000 0.16656200 1.0
Se Se9 1 0.50000000 0.00000000 0.50000000 1.0
Se Se10 1 0.50000000 0.00000000 0.83343800 1.0
Se Se11 1 0.00000000 0.50000000 0.66656200 1.0
|
[
[
0,
0,
0
],
[
1.1240676420276572,
1.8382116462061533,
3.75737043459812
],
[
2.218814861615857,
3.628474983978954,
-0.007581510358981879
],
[
3.7100695802332537,
2.733343315092554,
4.977168679389443
],
[
0.7474569796601461,
4.556144371688216,
2.4984908824023035
],
[
2.595425523983368,
0.9105422584968925,
1.251298041836834
]
] |
[
[
4.0772566568229935,
0,
-1.2197658854602509
],
[
-0.7343741531794797,
5.466686630185108,
-2.4547595103006117
],
[
0,
0,
7.42431432
]
] |
[
11,
59,
59,
34,
34,
34
] |
[
1,
1,
1
] | -1.962482
| 0
| 0
| 71
| 71
|
[
"Na",
"Pr",
"Se"
] |
mp-1094855
|
mp-1094855
|
La3Mg
|
# generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11668200
_cell_length_b 5.11668200
_cell_length_c 5.11668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg
_chemical_formula_sum 'La3 Mg1'
_cell_volume 133.95695893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11668200
_cell_length_b 5.11668200
_cell_length_c 5.11668200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Mg
_chemical_formula_sum 'La3 Mg1'
_cell_volume 133.95695893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.558341,
2.558341,
3.1330641167774386e-16
],
[
2.558341,
0,
2.558341
],
[
-1.5665320583887193e-16,
2.558341,
2.558341
],
[
0,
0,
0
]
] |
[
[
5.116682,
0,
3.1330641167774386e-16
],
[
-3.1330641167774386e-16,
5.116682,
3.1330641167774386e-16
],
[
0,
0,
5.116682
]
] |
[
57,
57,
57,
12
] |
[
1,
1,
1
] | -0.014454
| 0
| 0.040612
| 221
| 221
|
[
"La",
"Mg"
] |
mp-863726
|
mp-863726
|
Pm2PdRh
|
# generated using pymatgen
data_Pm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03840876
_cell_length_b 5.03840876
_cell_length_c 5.03840876
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2PdRh
_chemical_formula_sum 'Pm2 Pd1 Rh1'
_cell_volume 90.44096698
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Pd Pd2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12538600
_cell_length_b 7.12538600
_cell_length_c 7.12538600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2PdRh
_chemical_formula_sum 'Pm8 Pd4 Rh4'
_cell_volume 361.76386808
_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 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.363389980810053,
3.0853826443922276,
7.557613139999999
],
[
1.4544633269366842,
1.0284608814640759,
2.5192043799999997
],
[
2.908926653873369,
2.0569217629281513,
5.038408759999999
],
[
0,
0,
0
]
] |
[
[
4.363389980810053,
0,
2.5192043799999997
],
[
1.4544633269366833,
4.1138435258563035,
2.51920438
],
[
0,
0,
5.038408759999999
]
] |
[
61,
61,
46,
45
] |
[
1,
1,
1
] | -0.746067
| 0
| 0
| 225
| 225
|
[
"Pd",
"Pm",
"Rh"
] |
mp-1224843
|
mp-1224843
|
GaMo4(SeS)4
|
# generated using pymatgen
data_GaMo4(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19291928
_cell_length_b 7.19291928
_cell_length_c 7.19291928
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaMo4(SeS)4
_chemical_formula_sum 'Ga1 Mo4 Se4 S4'
_cell_volume 263.14829602
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.40126900 0.40126900 0.79619200 1
Mo Mo2 1 0.40126900 0.79619200 0.40126900 1
Mo Mo3 1 0.79619200 0.40126900 0.40126900 1
Mo Mo4 1 0.40126900 0.40126900 0.40126900 1
Se Se5 1 0.13687900 0.13687900 0.58936400 1
Se Se6 1 0.13687900 0.58936400 0.13687900 1
Se Se7 1 0.58936400 0.13687900 0.13687900 1
Se Se8 1 0.13687900 0.13687900 0.13687900 1
S S9 1 0.62962200 0.62962200 0.11113300 1
S S10 1 0.62962200 0.11113300 0.62962200 1
S S11 1 0.11113300 0.62962200 0.62962200 1
S S12 1 0.62962200 0.62962200 0.62962200 1
|
# generated using pymatgen
data_GaMo4(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17232400
_cell_length_b 10.17232400
_cell_length_c 10.17232400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaMo4(SeS)4
_chemical_formula_sum 'Ga4 Mo16 Se16 S16'
_cell_volume 1052.59318372
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo4 1 0.90126933 0.90126933 0.59873067 1.0
Mo Mo5 1 0.59873067 0.09873067 0.09873067 1.0
Mo Mo6 1 0.59873067 0.90126933 0.90126933 1.0
Mo Mo7 1 0.90126933 0.09873067 0.40126933 1.0
Mo Mo8 1 0.90126933 0.40126933 0.09873067 1.0
Mo Mo9 1 0.59873067 0.59873067 0.59873067 1.0
Mo Mo10 1 0.59873067 0.40126933 0.40126933 1.0
Mo Mo11 1 0.90126933 0.59873067 0.90126933 1.0
Mo Mo12 1 0.40126933 0.90126933 0.09873067 1.0
Mo Mo13 1 0.09873067 0.09873067 0.59873067 1.0
Mo Mo14 1 0.09873067 0.90126933 0.40126933 1.0
Mo Mo15 1 0.40126933 0.09873067 0.90126933 1.0
Mo Mo16 1 0.40126933 0.40126933 0.59873067 1.0
Mo Mo17 1 0.09873067 0.59873067 0.09873067 1.0
Mo Mo18 1 0.09873067 0.40126933 0.90126933 1.0
Mo Mo19 1 0.40126933 0.59873067 0.40126933 1.0
Se Se20 1 0.63687867 0.13687867 0.36312133 1.0
Se Se21 1 0.86312133 0.36312133 0.36312133 1.0
Se Se22 1 0.86312133 0.13687867 0.13687867 1.0
Se Se23 1 0.63687867 0.36312133 0.13687867 1.0
Se Se24 1 0.63687867 0.63687867 0.86312133 1.0
Se Se25 1 0.86312133 0.86312133 0.86312133 1.0
Se Se26 1 0.86312133 0.63687867 0.63687867 1.0
Se Se27 1 0.63687867 0.86312133 0.63687867 1.0
Se Se28 1 0.13687867 0.13687867 0.86312133 1.0
Se Se29 1 0.36312133 0.36312133 0.86312133 1.0
Se Se30 1 0.36312133 0.13687867 0.63687867 1.0
Se Se31 1 0.13687867 0.36312133 0.63687867 1.0
Se Se32 1 0.13687867 0.63687867 0.36312133 1.0
Se Se33 1 0.36312133 0.86312133 0.36312133 1.0
Se Se34 1 0.36312133 0.63687867 0.13687867 1.0
Se Se35 1 0.13687867 0.86312133 0.13687867 1.0
S S36 1 0.62962233 0.12962233 0.87037767 1.0
S S37 1 0.87037767 0.87037767 0.37037767 1.0
S S38 1 0.87037767 0.12962233 0.62962233 1.0
S S39 1 0.62962233 0.87037767 0.12962233 1.0
S S40 1 0.62962233 0.62962233 0.37037767 1.0
S S41 1 0.87037767 0.37037767 0.87037767 1.0
S S42 1 0.87037767 0.62962233 0.12962233 1.0
S S43 1 0.62962233 0.37037767 0.62962233 1.0
S S44 1 0.12962233 0.12962233 0.37037767 1.0
S S45 1 0.37037767 0.87037767 0.87037767 1.0
S S46 1 0.37037767 0.12962233 0.12962233 1.0
S S47 1 0.12962233 0.87037767 0.62962233 1.0
S S48 1 0.12962233 0.62962233 0.87037767 1.0
S S49 1 0.37037767 0.37037767 0.37037767 1.0
S S50 1 0.37037767 0.62962233 0.62962233 1.0
S S51 1 0.12962233 0.37037767 0.12962233 1.0
|
[
[
0,
0,
0
],
[
4.152829729733366,
1.1969631609500502,
7.192919279999997
],
[
4.972854537435918,
3.51634357002073,
8.613243910407718
],
[
4.972854537435919,
3.51634357002073,
5.772594649592279
],
[
2.5127801143282595,
3.5163435700207306,
7.192919279999998
],
[
6.229254976684756,
2.4116627637771093,
10.789378919999997
],
[
7.168802496361476,
5.069104453418752,
12.416722960205396
],
[
7.168802496361476,
5.069104453418752,
9.162034879794597
],
[
4.350159937331314,
5.069104453418752,
10.789378919999997
],
[
4.152829729733365,
5.22031055691724,
7.192919279999997
],
[
3.0762303862641605,
2.175227771365,
5.328194517716039
],
[
3.0762303862641605,
2.175227771365,
9.057644042283957
],
[
6.306028416671777,
2.175227771365001,
7.192919279999998
]
] |
[
[
6.229250823850874,
0,
3.596459639999999
],
[
2.076416941283623,
5.872993999009121,
3.5964596399999986
],
[
0,
0,
7.192919279999999
]
] |
[
31,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.003543
| 0
| 0.025646
| 216
| 216
|
[
"Ga",
"Mo",
"S",
"Se"
] |
mp-867107
|
mp-867107
|
BeSiOs2
|
# generated using pymatgen
data_BeSiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08173430
_cell_length_b 4.08173430
_cell_length_c 4.08173430
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSiOs2
_chemical_formula_sum 'Be1 Si1 Os2'
_cell_volume 48.08605999
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_BeSiOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77244401
_cell_length_b 5.77244401
_cell_length_c 5.77244401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSiOs2
_chemical_formula_sum 'Be4 Si4 Os8'
_cell_volume 192.34424046
_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 0.00000000 0.50000000 0.00000000 1.0
Be Be1 1 0.00000000 0.00000000 0.50000000 1.0
Be Be2 1 0.50000000 0.50000000 0.50000000 1.0
Be Be3 1 0.50000000 0.00000000 0.00000000 1.0
Si Si4 1 0.00000000 0.00000000 0.00000000 1.0
Si Si5 1 0.00000000 0.50000000 0.50000000 1.0
Si Si6 1 0.50000000 0.00000000 0.50000000 1.0
Si Si7 1 0.50000000 0.50000000 0.00000000 1.0
Os Os8 1 0.75000000 0.25000000 0.25000000 1.0
Os Os9 1 0.75000000 0.25000000 0.75000000 1.0
Os Os10 1 0.75000000 0.75000000 0.75000000 1.0
Os Os11 1 0.75000000 0.75000000 0.25000000 1.0
Os Os12 1 0.25000000 0.25000000 0.75000000 1.0
Os Os13 1 0.25000000 0.25000000 0.25000000 1.0
Os Os14 1 0.25000000 0.75000000 0.25000000 1.0
Os Os15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.35659039686553,
1.6663610501027122,
4.081734300000001
],
[
0,
0,
0
],
[
1.1782951984327659,
0.8331805250513555,
2.0408671500000013
],
[
3.5348855952982943,
2.499541575154069,
6.12260145
]
] |
[
[
3.534885595298294,
0,
2.04086715
],
[
1.1782951984327645,
3.3327221002054253,
2.0408671500000004
],
[
0,
0,
4.0817343
]
] |
[
4,
14,
76,
76
] |
[
1,
1,
1
] | -0.277938
| 0
| 0
| 225
| 225
|
[
"Be",
"Si",
"Os"
] |
mp-1077790
|
mp-1077790
|
NbFe2
|
# generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82510576
_cell_length_b 4.82510576
_cell_length_c 4.82510576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe2
_chemical_formula_sum 'Nb2 Fe4'
_cell_volume 79.43383162
_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 0.75000000 0.75000000 0.75000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.87500000 0.37500000 0.37500000 1
Fe Fe3 1 0.37500000 0.87500000 0.37500000 1
Fe Fe4 1 0.37500000 0.37500000 0.87500000 1
Fe Fe5 1 0.37500000 0.37500000 0.37500000 1
|
# generated using pymatgen
data_NbFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82373001
_cell_length_b 6.82373001
_cell_length_c 6.82373001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbFe2
_chemical_formula_sum 'Nb8 Fe16'
_cell_volume 317.73532726
_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
Nb Nb0 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb1 1 0.25000000 0.25000000 0.25000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb3 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.75000000 0.25000000 0.75000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe9 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe10 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe11 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe12 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe13 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe14 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe15 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe16 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe17 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe18 1 0.62500000 0.87500000 0.87500000 1.0
Fe Fe19 1 0.62500000 0.62500000 0.62500000 1.0
Fe Fe20 1 0.37500000 0.62500000 0.37500000 1.0
Fe Fe21 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe22 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe23 1 0.62500000 0.12500000 0.12500000 1.0
|
[
[
1.3928880547022062,
0.9849205889136684,
2.41255288
],
[
0,
0,
0
],
[
3.4822201367555157,
2.462301472284173,
3.6188293199999997
],
[
3.4822201367555157,
2.462301472284173,
6.0313821999999995
],
[
2.7857761094044133,
0.49246029445683465,
4.82510576
],
[
1.3928880547022062,
2.4623014722841727,
4.82510576
]
] |
[
[
4.17866416410662,
0,
2.4125528800000002
],
[
1.392888054702206,
3.939682355654677,
2.4125528800000002
],
[
0,
0,
4.82510576
]
] |
[
41,
41,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.134802
| 0
| 0
| 227
| 227
|
[
"Fe",
"Nb"
] |
mp-1079245
|
mp-1079245
|
SmPdPb
|
# generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92556197
_cell_length_b 7.92556197
_cell_length_c 3.97984700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPdPb
_chemical_formula_sum 'Sm3 Pd3 Pb3'
_cell_volume 216.49962162
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.40313400 0.40313400 0.50000000 1
Sm Sm1 1 0.59686600 0.00000000 0.50000000 1
Sm Sm2 1 0.00000000 0.59686600 0.50000000 1
Pd Pd3 1 0.66666700 0.33333300 0.00000000 1
Pd Pd4 1 0.33333300 0.66666700 0.00000000 1
Pd Pd5 1 0.00000000 0.00000000 0.50000000 1
Pb Pb6 1 0.73742800 0.73742800 0.00000000 1
Pb Pb7 1 0.26257200 0.00000000 0.00000000 1
Pb Pb8 1 0.00000000 0.26257200 0.00000000 1
|
# generated using pymatgen
data_SmPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92556197
_cell_length_b 7.92556197
_cell_length_c 3.97984700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPdPb
_chemical_formula_sum 'Sm3 Pd3 Pb3'
_cell_volume 216.49962096
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.40313400 0.40313400 0.50000000 1.0
Sm Sm1 1 0.59686600 0.00000000 0.50000000 1.0
Sm Sm2 1 0.00000000 0.59686600 0.50000000 1.0
Pd Pd3 1 0.66666667 0.33333333 0.00000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.73742800 0.73742800 0.00000000 1.0
Pb Pb7 1 0.26257200 0.00000000 0.00000000 1.0
Pb Pb8 1 0.00000000 0.26257200 0.00000000 1.0
|
[
[
1.9899235000000015,
4.09673185775885,
-2.365249251838346
],
[
1.989923500000001,
2.76700616343661,
1.597531738499515
],
[
1.9899235,
4.360013458022299e-16,
4.73049847078602
],
[
8.759430848527915e-16,
2.2879126737318205,
3.9627809758157304
],
[
3.9798470000000017,
4.575825347463641,
-1.8368540465062827e-8
],
[
1.9899235,
0,
1.2184767224115491e-16
],
[
6.899943830279014e-16,
1.8022254197013345,
6.885046633971983
],
[
1.9378348715304723e-15,
5.061512601494125,
2.922265635888366
],
[
3.979847,
8.051555666197277e-17,
2.0810306575868407
]
] |
[
[
3.979847,
0,
2.4369534448230983e-16
],
[
2.6278292545583737e-15,
6.86373802119546,
-3.962781012552811
],
[
0,
0,
7.92556197
]
] |
[
62,
62,
62,
46,
46,
46,
82,
82,
82
] |
[
1,
1,
1
] | -0.730085
| 0
| 0
| 189
| 189
|
[
"Pb",
"Pd",
"Sm"
] |
mp-754058
|
mp-754058
|
Ce3Th2O9
|
# generated using pymatgen
data_Ce3Th2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86271309
_cell_length_b 6.86271309
_cell_length_c 9.68830494
_cell_angle_alpha 61.85225202
_cell_angle_beta 61.85225202
_cell_angle_gamma 33.25249655
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th2O9
_chemical_formula_sum 'Ce3 Th2 O9'
_cell_volume 217.77313529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01044800 0.01044800 0.98569900 1
Ce Ce1 1 0.18384800 0.18384800 0.20433400 1
Ce Ce2 1 0.39657200 0.39657200 0.41611700 1
Th Th3 1 0.60629300 0.60629300 0.59060700 1
Th Th4 1 0.80485200 0.80485200 0.80591900 1
O O5 1 0.81296900 0.81296900 0.05913100 1
O O6 1 0.59274700 0.59274700 0.35200600 1
O O7 1 0.21292800 0.21292800 0.42840500 1
O O8 1 0.98578300 0.98578300 0.24030200 1
O O9 1 0.79594000 0.79594000 0.56437700 1
O O10 1 0.01036600 0.01036600 0.73624500 1
O O11 1 0.40198700 0.40198700 0.65544600 1
O O12 1 0.20520900 0.20520900 0.95119400 1
O O13 1 0.59406100 0.59406100 0.86379400 1
|
# generated using pymatgen
data_Ce3Th2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.15158800
_cell_length_b 3.92722000
_cell_length_c 9.68830494
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.49386710
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th2O9
_chemical_formula_sum 'Ce6 Th4 O18'
_cell_volume 435.54627034
_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 0.48955200 0.50000000 0.98569900 1.0
Ce Ce1 1 0.81615200 0.00000000 0.20433400 1.0
Ce Ce2 1 0.10342800 0.50000000 0.41611700 1.0
Ce Ce3 1 0.98955200 0.00000000 0.98569900 1.0
Ce Ce4 1 0.31615200 0.50000000 0.20433400 1.0
Ce Ce5 1 0.60342800 0.00000000 0.41611700 1.0
Th Th6 1 0.89370700 0.50000000 0.59060700 1.0
Th Th7 1 0.19514800 0.00000000 0.80591900 1.0
Th Th8 1 0.39370700 0.00000000 0.59060700 1.0
Th Th9 1 0.69514800 0.50000000 0.80591900 1.0
O O10 1 0.68703100 0.50000000 0.05913100 1.0
O O11 1 0.90725300 0.50000000 0.35200600 1.0
O O12 1 0.78707200 0.00000000 0.42840500 1.0
O O13 1 0.01421700 0.00000000 0.24030200 1.0
O O14 1 0.20406000 0.00000000 0.56437700 1.0
O O15 1 0.98963400 0.00000000 0.73624500 1.0
O O16 1 0.09801300 0.50000000 0.65544600 1.0
O O17 1 0.29479100 0.50000000 0.95119400 1.0
O O18 1 0.40593900 0.00000000 0.86379400 1.0
O O19 1 0.18703100 0.00000000 0.05913100 1.0
O O20 1 0.40725300 0.00000000 0.35200600 1.0
O O21 1 0.28707200 0.50000000 0.42840500 1.0
O O22 1 0.51421700 0.50000000 0.24030200 1.0
O O23 1 0.70406000 0.50000000 0.56437700 1.0
O O24 1 0.48963400 0.50000000 0.73624500 1.0
O O25 1 0.59801300 0.00000000 0.65544600 1.0
O O26 1 0.79479100 0.00000000 0.95119400 1.0
O O27 1 0.90593900 0.50000000 0.86379400 1.0
|
[
[
1.6382896466787402,
6.387589738301625,
10.494217993892288
],
[
1.3925512004628016,
2.75184519939093,
2.728761344266156
],
[
2.7907733853393055,
5.084448258338632,
5.43261625069624
],
[
2.6382672209623137,
1.265468135982734,
6.102409187085843
],
[
4.022150730846032,
3.757541514789526,
8.869238224867193
],
[
3.6197227719374516,
2.0250049313956224,
1.791947389630218
],
[
3.0138682007635555,
2.9738729460436595,
4.452804502582745
],
[
1.0498253702247595,
0.9371011227750418,
4.233981419464207
],
[
5.042794244756951,
5.067685259916282,
4.3866665269815694
],
[
4.405316826280158,
5.425263742948574,
7.18640825380223
],
[
0.4306915577593147,
1.562636810738093,
6.953159729163288
],
[
2.4090296019047743,
3.4759269992914206,
7.109199559309474
],
[
1.812887025251789,
4.1048320049273945,
9.727402492642874
],
[
3.800152322760394,
6.096175909571585,
9.844234653588133
]
] |
[
[
3.8292143944816597,
0,
0.8718796036091344
],
[
1.608892661789699,
6.429995559013319,
1.7786097013020015
],
[
0,
0,
8.8447171250776
]
] |
[
58,
58,
58,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -4.07875
| 0
| 0.07977
| 8
| 8
|
[
"Ce",
"O",
"Th"
] |
mp-755315
|
mp-755315
|
BaTl2O4
|
# generated using pymatgen
data_BaTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05333177
_cell_length_b 6.05333177
_cell_length_c 11.05594200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.48234889
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl2O4
_chemical_formula_sum 'Ba2 Tl4 O8'
_cell_volume 229.56587955
_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 0.89194800 0.10805200 0.25000000 1
Ba Ba1 1 0.10805200 0.89194800 0.75000000 1
Tl Tl2 1 0.63624900 0.36375100 0.43203200 1
Tl Tl3 1 0.63624900 0.36375100 0.06796800 1
Tl Tl4 1 0.36375100 0.63624900 0.56796800 1
Tl Tl5 1 0.36375100 0.63624900 0.93203200 1
O O6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.56047200 0.43952800 0.25000000 1
O O9 1 0.72953600 0.27046400 0.60683500 1
O O10 1 0.72953600 0.27046400 0.89316500 1
O O11 1 0.43952800 0.56047200 0.75000000 1
O O12 1 0.27046400 0.72953600 0.39316500 1
O O13 1 0.27046400 0.72953600 0.10683500 1
|
# generated using pymatgen
data_BaTl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59191000
_cell_length_b 11.56155200
_cell_length_c 11.05594200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl2O4
_chemical_formula_sum 'Ba4 Tl8 O16'
_cell_volume 459.13175906
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.10805200 0.75000000 1.0
Ba Ba1 1 0.50000000 0.39194800 0.25000000 1.0
Ba Ba2 1 0.50000000 0.60805200 0.75000000 1.0
Ba Ba3 1 0.00000000 0.89194800 0.25000000 1.0
Tl Tl4 1 0.00000000 0.36375100 0.93203200 1.0
Tl Tl5 1 0.00000000 0.36375100 0.56796800 1.0
Tl Tl6 1 0.50000000 0.13624900 0.06796800 1.0
Tl Tl7 1 0.50000000 0.13624900 0.43203200 1.0
Tl Tl8 1 0.50000000 0.86375100 0.93203200 1.0
Tl Tl9 1 0.50000000 0.86375100 0.56796800 1.0
Tl Tl10 1 0.00000000 0.63624900 0.06796800 1.0
Tl Tl11 1 0.00000000 0.63624900 0.43203200 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.00000000 0.00000000 0.00000000 1.0
O O14 1 0.00000000 0.43952800 0.75000000 1.0
O O15 1 0.00000000 0.27046400 0.10683500 1.0
O O16 1 0.00000000 0.27046400 0.39316500 1.0
O O17 1 0.50000000 0.06047200 0.25000000 1.0
O O18 1 0.50000000 0.22953600 0.89316500 1.0
O O19 1 0.50000000 0.22953600 0.60683500 1.0
O O20 1 0.50000000 0.50000000 0.50000000 1.0
O O21 1 0.50000000 0.50000000 0.00000000 1.0
O O22 1 0.50000000 0.93952800 0.75000000 1.0
O O23 1 0.50000000 0.77046400 0.10683500 1.0
O O24 1 0.50000000 0.77046400 0.39316500 1.0
O O25 1 0.00000000 0.56047200 0.25000000 1.0
O O26 1 0.00000000 0.72953600 0.89316500 1.0
O O27 1 0.00000000 0.72953600 0.60683500 1.0
|
[
[
-1.9454719552598675e-16,
1.2492488165810451,
8.2919565
],
[
1.7959550000190414,
4.5315271828499935,
2.763985500000002
],
[
-1.0156042954356315e-16,
4.205526101138081,
6.279421265856001
],
[
-1.0156042954356315e-16,
4.205526101138081,
10.304491734144
],
[
1.7959550000190414,
1.5752498982929588,
4.776520734144
],
[
1.7959550000190414,
1.5752498982929588,
0.7514502658560023
],
[
0,
0,
0
],
[
0,
0,
5.527971
],
[
2.828748937498767e-16,
5.081625826955851,
8.291956500000001
],
[
2.4736957001739516e-18,
3.1269835998202336,
4.34680943643
],
[
2.4736957001739516e-18,
3.1269835998202336,
1.1811615635700006
],
[
1.7959550000190414,
0.6991501724751874,
2.7639855000000018
],
[
1.7959550000190416,
2.653792399610806,
6.709132563570001
],
[
1.7959550000190416,
2.653792399610806,
9.874780436430001
]
] |
[
[
3.591910000038083,
0,
1.0175052911033256e-15
],
[
-1.7959550000190414,
5.7807759994310395,
3.706596688153741e-16
],
[
0,
0,
11.055942
]
] |
[
56,
56,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.645695
| 0.0136
| 0.023398
| 63
| 63
|
[
"Ba",
"O",
"Tl"
] |
mp-1114500
|
mp-1114500
|
Rb3LuCl6
|
# generated using pymatgen
data_Rb3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04982239
_cell_length_b 8.04982239
_cell_length_c 8.04982239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3LuCl6
_chemical_formula_sum 'Rb3 Lu1 Cl6'
_cell_volume 368.84499704
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77339000 0.22661000 0.22661000 1
Cl Cl5 1 0.22661000 0.22661000 0.77339000 1
Cl Cl6 1 0.22661000 0.77339000 0.77339000 1
Cl Cl7 1 0.22661000 0.77339000 0.22661000 1
Cl Cl8 1 0.77339000 0.22661000 0.77339000 1
Cl Cl9 1 0.77339000 0.77339000 0.22661000 1
|
# generated using pymatgen
data_Rb3LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38416800
_cell_length_b 11.38416800
_cell_length_c 11.38416800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3LuCl6
_chemical_formula_sum 'Rb12 Lu4 Cl24'
_cell_volume 1475.37998765
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu12 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22661000 0.00000000 1.0
Cl Cl17 1 0.72661000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77339000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72661000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27339000 1.0
Cl Cl21 1 0.77339000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72661000 0.50000000 1.0
Cl Cl23 1 0.72661000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27339000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22661000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77339000 1.0
Cl Cl27 1 0.77339000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22661000 0.50000000 1.0
Cl Cl29 1 0.22661000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77339000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22661000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77339000 1.0
Cl Cl33 1 0.27339000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72661000 0.00000000 1.0
Cl Cl35 1 0.22661000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27339000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72661000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27339000 1.0
Cl Cl39 1 0.27339000 0.50000000 0.00000000 1.0
|
[
[
2.323783561897588,
1.6431631146276144,
4.024911195000001
],
[
6.971350685692764,
4.929489343882842,
12.074733585
],
[
4.6475671237951754,
3.286326229255229,
8.04982239
],
[
0,
0,
0
],
[
3.376968747820813,
5.083223684887401,
5.849081446797901
],
[
2.1063703718464497,
1.489428773623055,
8.049822390000001
],
[
5.91816549976954,
1.489428773623055,
10.2505633332021
],
[
3.376968747820813,
5.083223684887402,
10.250563333202102
],
[
5.918165499769539,
1.489428773623054,
5.849081446797901
],
[
7.188763875743902,
5.083223684887401,
8.049822390000001
]
] |
[
[
6.971350685692764,
0,
4.0249111950000005
],
[
2.323783561897588,
6.572652458510455,
4.0249111950000005
],
[
0,
0,
8.04982239
]
] |
[
37,
37,
37,
71,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.454292
| 4.7484
| 0.050969
| 225
| 225
|
[
"Cl",
"Lu",
"Rb"
] |
mp-1216451
|
mp-1216451
|
V6GaSn
|
# generated using pymatgen
data_V6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88287100
_cell_length_b 4.88287100
_cell_length_c 4.88287100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GaSn
_chemical_formula_sum 'V6 Ga1 Sn1'
_cell_volume 116.41950612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.74120000 1
V V1 1 0.50000000 0.25880000 0.00000000 1
V V2 1 0.74120000 0.00000000 0.50000000 1
V V3 1 0.00000000 0.50000000 0.25880000 1
V V4 1 0.50000000 0.74120000 0.00000000 1
V V5 1 0.25880000 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88287100
_cell_length_b 4.88287100
_cell_length_c 4.88287100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V6GaSn
_chemical_formula_sum 'V6 Ga1 Sn1'
_cell_volume 116.41950612
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.74120000 1.0
V V1 1 0.50000000 0.25880000 0.00000000 1.0
V V2 1 0.74120000 0.00000000 0.50000000 1.0
V V3 1 0.00000000 0.50000000 0.25880000 1.0
V V4 1 0.50000000 0.74120000 0.00000000 1.0
V V5 1 0.25880000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.494948085199859e-16,
2.4414355,
3.6191839852
],
[
2.4414355,
1.2636870148,
2.2687332140993057e-16
],
[
3.6191839852,
0,
2.4414355
],
[
-1.494948085199859e-16,
2.4414355,
1.2636870148
],
[
2.4414355,
3.6191839852,
3.7110591267001296e-16
],
[
1.2636870148,
0,
2.4414355
],
[
2.4414355,
2.4414355,
2.4414355000000003
],
[
0,
0,
0
]
] |
[
[
4.882871,
0,
2.989896170399718e-16
],
[
-2.989896170399718e-16,
4.882871,
2.989896170399718e-16
],
[
0,
0,
4.882871
]
] |
[
23,
23,
23,
23,
23,
23,
31,
50
] |
[
1,
1,
1
] | -0.100355
| 0
| 0.01925
| 200
| 200
|
[
"Ga",
"Sn",
"V"
] |
mp-13992
|
mp-13992
|
Cs2Pt3S4
|
# generated using pymatgen
data_Cs2Pt3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02270060
_cell_length_b 7.83413787
_cell_length_c 6.43603076
_cell_angle_alpha 77.75536863
_cell_angle_beta 58.05078370
_cell_angle_gamma 44.19384767
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pt3S4
_chemical_formula_sum 'Cs2 Pt3 S4'
_cell_volume 258.09743279
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.65278400 0.65278400 0.34721600 1
Cs Cs1 1 0.34721600 0.34721600 0.65278400 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
Pt Pt4 1 0.00000000 0.00000000 0.50000000 1
S S5 1 0.06501000 0.72883800 0.27116200 1
S S6 1 0.72883800 0.06501000 0.93499000 1
S S7 1 0.93499000 0.27116200 0.72883800 1
S S8 1 0.27116200 0.93499000 0.06501000 1
|
# generated using pymatgen
data_Cs2Pt3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54019600
_cell_length_b 11.08674000
_cell_length_c 14.23800200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Pt3S4
_chemical_formula_sum 'Cs8 Pt12 S16'
_cell_volume 1032.38973142
_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 0.50000000 0.00000000 0.15278400 1.0
Cs Cs1 1 0.00000000 0.00000000 0.34721600 1.0
Cs Cs2 1 0.50000000 0.50000000 0.65278400 1.0
Cs Cs3 1 0.00000000 0.50000000 0.84721600 1.0
Cs Cs4 1 0.00000000 0.00000000 0.65278400 1.0
Cs Cs5 1 0.50000000 0.00000000 0.84721600 1.0
Cs Cs6 1 0.00000000 0.50000000 0.15278400 1.0
Cs Cs7 1 0.50000000 0.50000000 0.34721600 1.0
Pt Pt8 1 0.25000000 0.75000000 0.00000000 1.0
Pt Pt9 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt10 1 0.25000000 0.25000000 0.00000000 1.0
Pt Pt11 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt12 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt13 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt14 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt16 1 0.75000000 0.25000000 0.50000000 1.0
Pt Pt17 1 0.75000000 0.25000000 0.00000000 1.0
Pt Pt18 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt19 1 0.75000000 0.75000000 0.00000000 1.0
S S20 1 0.00000000 0.66808600 0.39692400 1.0
S S21 1 0.00000000 0.33191400 0.39692400 1.0
S S22 1 0.50000000 0.33191400 0.10307600 1.0
S S23 1 0.50000000 0.66808600 0.10307600 1.0
S S24 1 0.00000000 0.16808600 0.89692400 1.0
S S25 1 0.00000000 0.83191400 0.89692400 1.0
S S26 1 0.50000000 0.83191400 0.60307600 1.0
S S27 1 0.50000000 0.16808600 0.60307600 1.0
S S28 1 0.50000000 0.66808600 0.89692400 1.0
S S29 1 0.50000000 0.33191400 0.89692400 1.0
S S30 1 0.00000000 0.33191400 0.60307600 1.0
S S31 1 0.00000000 0.66808600 0.60307600 1.0
S S32 1 0.50000000 0.16808600 0.39692400 1.0
S S33 1 0.50000000 0.83191400 0.39692400 1.0
S S34 1 0.00000000 0.83191400 0.10307600 1.0
S S35 1 0.00000000 0.16808600 0.10307600 1.0
|
[
[
1.832957910679206,
3.4193042738809813,
0.6117710607744421
],
[
0.9749508473160969,
1.8187289405988185,
4.492381423729409
],
[
3.1448086907648936,
5.219232649598664e-16,
-0.6824963468827251
],
[
0,
0,
0
],
[
-1.7408543117672424,
2.619016607239899,
-0.6824963458653494
],
[
-2.1287135237863755,
3.8176776519750275,
5.135517961346448
],
[
4.3577662755034305,
0.3405245392733335,
5.135517959995724
],
[
4.936622281781679,
1.420355562504771,
-0.03136547684259872
],
[
-1.549857517508127,
4.897508675206468,
-0.0313654754918743
]
] |
[
[
6.289617381529788,
0,
-1.36499269376545
],
[
-3.4817086235344847,
5.238033214479798,
-1.3649926917306987
],
[
0,
0,
7.83413787
]
] |
[
55,
55,
78,
78,
78,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.962856
| 1.718
| 0
| 69
| 69
|
[
"Cs",
"Pt",
"S"
] |
mp-561033
|
mp-561033
|
CsCu5S3
|
# generated using pymatgen
data_CsCu5S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91495300
_cell_length_b 9.01488900
_cell_length_c 9.60712700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCu5S3
_chemical_formula_sum 'Cs2 Cu10 S6'
_cell_volume 339.06305292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.05898800 0.25000000 1
Cs Cs1 1 0.00000000 0.94101200 0.75000000 1
Cu Cu2 1 0.50000000 0.71444400 0.25000000 1
Cu Cu3 1 0.50000000 0.57675500 0.88672900 1
Cu Cu4 1 0.00000000 0.63998100 0.07809300 1
Cu Cu5 1 0.50000000 0.42324500 0.38672900 1
Cu Cu6 1 0.50000000 0.42324500 0.11327100 1
Cu Cu7 1 0.00000000 0.36001900 0.92190700 1
Cu Cu8 1 0.00000000 0.36001900 0.57809300 1
Cu Cu9 1 0.50000000 0.57675500 0.61327100 1
Cu Cu10 1 0.00000000 0.63998100 0.42190700 1
Cu Cu11 1 0.50000000 0.28555600 0.75000000 1
S S12 1 0.50000000 0.22032200 0.52799900 1
S S13 1 0.00000000 0.45750200 0.25000000 1
S S14 1 0.50000000 0.77967800 0.02799900 1
S S15 1 0.00000000 0.54249800 0.75000000 1
S S16 1 0.50000000 0.22032200 0.97200100 1
S S17 1 0.50000000 0.77967800 0.47200100 1
|
# generated using pymatgen
data_CsCu5S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91495300
_cell_length_b 9.01488900
_cell_length_c 9.60712700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCu5S3
_chemical_formula_sum 'Cs2 Cu10 S6'
_cell_volume 339.06305292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.05898800 0.25000000 1.0
Cs Cs1 1 0.00000000 0.94101200 0.75000000 1.0
Cu Cu2 1 0.50000000 0.71444400 0.25000000 1.0
Cu Cu3 1 0.50000000 0.57675500 0.88672900 1.0
Cu Cu4 1 0.00000000 0.63998100 0.07809300 1.0
Cu Cu5 1 0.50000000 0.42324500 0.38672900 1.0
Cu Cu6 1 0.50000000 0.42324500 0.11327100 1.0
Cu Cu7 1 0.00000000 0.36001900 0.92190700 1.0
Cu Cu8 1 0.00000000 0.36001900 0.57809300 1.0
Cu Cu9 1 0.50000000 0.57675500 0.61327100 1.0
Cu Cu10 1 0.00000000 0.63998100 0.42190700 1.0
Cu Cu11 1 0.50000000 0.28555600 0.75000000 1.0
S S12 1 0.50000000 0.22032200 0.52799900 1.0
S S13 1 0.00000000 0.45750200 0.25000000 1.0
S S14 1 0.50000000 0.77967800 0.02799900 1.0
S S15 1 0.00000000 0.54249800 0.75000000 1.0
S S16 1 0.50000000 0.22032200 0.97200100 1.0
S S17 1 0.50000000 0.77967800 0.47200100 1.0
|
[
[
-3.2561538094655004e-17,
0.531770272332,
2.40178175
],
[
-5.194412098312792e-16,
8.483118727668,
7.205345250000001
],
[
1.9574764999999996,
6.440633356716,
2.4017817500000005
],
[
1.9574764999999998,
5.199382305195,
8.518918117583
],
[
-3.532712706203873e-16,
5.769357677109,
0.7502493688110004
],
[
1.9574764999999998,
3.815506694805,
3.7153546175830003
],
[
1.9574764999999998,
3.815506694805,
1.0882088824170004
],
[
-1.987314773055469e-16,
3.245531322891,
8.856877631189
],
[
-1.987314773055469e-16,
3.245531322891,
5.553812868811
],
[
1.9574764999999998,
5.199382305195,
5.891772382417001
],
[
-3.532712706203873e-16,
5.769357677109,
4.053314131189
],
[
1.9574764999999998,
2.574255643284,
7.205345250000001
],
[
1.9574764999999998,
1.986178374258,
5.072553448873
],
[
-2.5254236118161077e-16,
4.124329747278,
2.4017817500000005
],
[
1.9574764999999996,
7.028710625742,
0.26898994887300054
],
[
-2.994603867443235e-16,
4.890559252722,
7.205345250000001
],
[
1.9574764999999998,
1.986178374258,
9.338137051127001
],
[
1.9574764999999996,
7.028710625742,
4.534573551127001
]
] |
[
[
3.914953,
0,
2.397217330131164e-16
],
[
-5.520027479259342e-16,
9.014889,
5.520027479259342e-16
],
[
0,
0,
9.607127
]
] |
[
55,
55,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.541861
| 0.3284
| 0.032489
| 51
| 51
|
[
"Cs",
"Cu",
"S"
] |
mp-570935
|
mp-570935
|
LiI
|
# generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56607307
_cell_length_b 4.56607307
_cell_length_c 7.42356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998645
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiI
_chemical_formula_sum 'Li2 I2'
_cell_volume 134.03830271
_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 0.33333300 0.66666700 0.99954100 1
Li Li1 1 0.66666700 0.33333300 0.49954100 1
I I2 1 0.33333300 0.66666700 0.37545900 1
I I3 1 0.66666700 0.33333300 0.87545900 1
|
# generated using pymatgen
data_LiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56607307
_cell_length_b 4.56607307
_cell_length_c 7.42356500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiI
_chemical_formula_sum 'Li2 I2'
_cell_volume 134.03828470
_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 0.33333333 0.66666667 0.99954100 1.0
Li Li1 1 0.66666667 0.33333333 0.49954100 1.0
I I2 1 0.33333333 0.66666667 0.37545900 1.0
I I3 1 0.66666667 0.33333333 0.87545900 1.0
|
[
[
2.2830370025845372,
1.3181116680653018,
0.0034074163350008603
],
[
-3.17008419706058e-16,
2.636223336130604,
3.7151899163350004
],
[
2.2830370025845372,
1.3181116680653018,
4.636320708665001
],
[
-3.17008419706058e-16,
2.636223336130604,
0.9245382086650016
]
] |
[
[
4.5660740051690745,
0,
1.2934634942912346e-15
],
[
-2.2830370025845377,
3.9543350041959053,
2.795913384924214e-16
],
[
0,
0,
7.423565
]
] |
[
3,
3,
53,
53
] |
[
1,
1,
1
] | -1.422324
| 4.381
| 0
| 186
| 186
|
[
"Li",
"I"
] |
mp-754976
|
mp-754976
|
Cs2BeO2
|
# generated using pymatgen
data_Cs2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14923165
_cell_length_b 7.14923165
_cell_length_c 7.14923165
_cell_angle_alpha 143.70425186
_cell_angle_beta 143.70425186
_cell_angle_gamma 52.26976923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2BeO2
_chemical_formula_sum 'Cs2 Be1 O2'
_cell_volume 127.30107432
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34621700 0.34621700 0.00000000 1
Cs Cs1 1 0.65378300 0.65378300 0.00000000 1
Be Be2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.11243300 0.11243300 0.00000000 1
O O4 1 0.88756700 0.88756700 0.00000000 1
|
# generated using pymatgen
data_Cs2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45355000
_cell_length_b 4.45355000
_cell_length_c 12.83658200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2BeO2
_chemical_formula_sum 'Cs4 Be2 O4'
_cell_volume 254.60214888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.65378300 1.0
Cs Cs1 1 0.50000000 0.50000000 0.84621700 1.0
Cs Cs2 1 0.50000000 0.50000000 0.15378300 1.0
Cs Cs3 1 0.00000000 0.00000000 0.34621700 1.0
Be Be4 1 0.00000000 0.00000000 0.00000000 1.0
Be Be5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.88756700 1.0
O O7 1 0.50000000 0.50000000 0.61243300 1.0
O O8 1 0.50000000 0.50000000 0.38756700 1.0
O O9 1 0.00000000 0.00000000 0.11243300 1.0
|
[
[
1.3077786900401283,
1.4567137578892224,
3.989861523945389
],
[
2.469559482378119,
2.7508027935488135,
0.38507093106790974
],
[
0,
0,
0
],
[
0.4246974627395008,
0.47306370842783263,
1.29569634281896
],
[
3.3526407096787465,
3.734452843010203,
3.0792361121943386
]
] |
[
[
4.2320117688975785,
0,
-1.387149597109985
],
[
-0.4546735964793311,
4.207516551438036,
-1.387149597876716
],
[
0,
0,
7.14923165
]
] |
[
55,
55,
4,
8,
8
] |
[
1,
1,
1
] | -1.971187
| 2.7907
| 0.051696
| 139
| 139
|
[
"Cs",
"Be",
"O"
] |
mp-1027404
|
mp-1027404
|
Mo3W(Se3S)2
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29129381
_cell_length_b 3.29129381
_cell_length_c 37.07434600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999625
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 347.80630751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391200 1
Mo Mo1 1 0.33333300 0.66666700 0.28177900 1
Mo Mo2 1 0.33333300 0.66666700 0.65754800 1
W W3 1 0.00000000 0.00000000 0.46966300 1
Se Se4 1 0.00000000 0.00000000 0.32725400 1
Se Se5 1 0.00000000 0.00000000 0.70300900 1
Se Se6 1 0.33333300 0.66666700 0.42396800 1
Se Se7 1 0.33333300 0.66666700 0.51536200 1
Se Se8 1 0.00000000 0.00000000 0.23634200 1
Se Se9 1 0.00000000 0.00000000 0.61207600 1
S S10 1 0.33333300 0.66666700 0.05252200 1
S S11 1 0.33333300 0.66666700 0.13531300 1
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29129381
_cell_length_b 3.29129381
_cell_length_c 37.07434600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 347.80629363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391200 1.0
Mo Mo1 1 0.33333333 0.66666667 0.28177900 1.0
Mo Mo2 1 0.33333333 0.66666667 0.65754800 1.0
W W3 1 0.00000000 0.00000000 0.46966300 1.0
Se Se4 1 0.00000000 0.00000000 0.32725400 1.0
Se Se5 1 0.00000000 0.00000000 0.70300900 1.0
Se Se6 1 0.33333333 0.66666667 0.42396800 1.0
Se Se7 1 0.33333333 0.66666667 0.51536200 1.0
Se Se8 1 0.00000000 0.00000000 0.23634200 1.0
Se Se9 1 0.00000000 0.00000000 0.61207600 1.0
S S10 1 0.33333333 0.66666667 0.05252200 1.0
S S11 1 0.33333333 0.66666667 0.13531300 1.0
|
[
[
0,
0,
33.592620018447995
],
[
1.6456469982772897,
0.9501146656416009,
26.627573858466
],
[
1.6456469982772897,
0.9501146656416009,
12.696183936392
],
[
0,
0,
19.661897434602
],
[
0,
0,
24.941617974116003
],
[
0,
0,
11.010747092886
],
[
1.6456469982772897,
0.9501146656416009,
21.356009675072
],
[
1.6456469982772897,
0.9501146656416009,
17.967636896748
],
[
0,
0,
28.312120917667997
],
[
0,
0,
14.382028597703997
],
[
1.6456469982772897,
0.9501146656416009,
35.127127199388
],
[
1.6456469982772897,
0.9501146656416009,
32.057705019702
]
] |
[
[
3.29129399655458,
0,
9.323477080537625e-16
],
[
-1.6456469982772903,
2.850343996924803,
2.0153362147349983e-16
],
[
0,
0,
37.074346
]
] |
[
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -1.00109
| 0.3781
| 0.073325
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-4961
|
mp-4961
|
Na2HgO2
|
# generated using pymatgen
data_Na2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19059841
_cell_length_b 7.19059841
_cell_length_c 7.19059841
_cell_angle_alpha 152.08556522
_cell_angle_beta 152.08556522
_cell_angle_gamma 39.88836193
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2HgO2
_chemical_formula_sum 'Na2 Hg1 O2'
_cell_volume 81.32790718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67647100 0.67647100 0.00000000 1
Na Na1 1 0.32352900 0.32352900 0.00000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.85106700 0.85106700 0.00000000 1
O O4 1 0.14893300 0.14893300 0.00000000 1
|
# generated using pymatgen
data_Na2HgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46870600
_cell_length_b 3.46870600
_cell_length_c 13.51869000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2HgO2
_chemical_formula_sum 'Na4 Hg2 O4'
_cell_volume 162.65581444
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.82352900 1.0
Na Na1 1 0.00000000 0.00000000 0.67647100 1.0
Na Na2 1 0.00000000 0.00000000 0.32352900 1.0
Na Na3 1 0.50000000 0.50000000 0.17647100 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.64893300 1.0
O O7 1 0.00000000 0.00000000 0.85106700 1.0
O O8 1 0.00000000 0.00000000 0.14893300 1.0
O O9 1 0.50000000 0.50000000 0.35106700 1.0
|
[
[
2.1365398110189573,
2.272853327243214,
1.4059353264702865
],
[
1.0218214653978548,
1.0870147635444383,
4.111377964800406
],
[
0,
0,
0
],
[
2.687977056436227,
2.8594728564223746,
3.624685877865344
],
[
0.47038421998058505,
0.5003952343652773,
1.892627413405348
]
] |
[
[
3.366296265726134,
0,
-0.8366425589554032
],
[
-0.2079349893093222,
3.3598680907876517,
-0.8366425597739052
],
[
0,
0,
7.19059841
]
] |
[
11,
11,
80,
8,
8
] |
[
1,
1,
1
] | -1.346666
| 1.7429
| 0
| 139
| 139
|
[
"Na",
"Hg",
"O"
] |
mp-5380
|
mp-5380
|
Ca4P2O
|
# generated using pymatgen
data_Ca4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19542492
_cell_length_b 8.19542492
_cell_length_c 8.19542492
_cell_angle_alpha 148.04152999
_cell_angle_beta 148.04152999
_cell_angle_gamma 45.82406296
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4P2O
_chemical_formula_sum 'Ca4 P2 O1'
_cell_volume 153.69527724
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82601800 0.82601800 0.00000000 1
Ca Ca1 1 0.17398200 0.17398200 0.00000000 1
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1
Ca Ca3 1 0.00000000 0.50000000 0.50000000 1
P P4 1 0.63617700 0.63617700 0.00000000 1
P P5 1 0.36382300 0.36382300 0.00000000 1
O O6 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca4P2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51222000
_cell_length_b 4.51222000
_cell_length_c 15.09767200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca4P2O
_chemical_formula_sum 'Ca8 P4 O2'
_cell_volume 307.39055447
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.67398200 1.0
Ca Ca1 1 0.00000000 0.00000000 0.82601800 1.0
Ca Ca2 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.17398200 1.0
Ca Ca5 1 0.50000000 0.50000000 0.32601800 1.0
Ca Ca6 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.00000000 0.50000000 1.0
P P8 1 0.50000000 0.50000000 0.86382300 1.0
P P9 1 0.00000000 0.00000000 0.63617700 1.0
P P10 1 0.00000000 0.00000000 0.36382300 1.0
P P11 1 0.50000000 0.50000000 0.13617700 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.289349854968047,
3.571096228533151,
3.291611859745658
],
[
0.6928271132917814,
0.7521706113337175,
2.4194843611322145
],
[
1.8132396100110728,
4.323266839866868,
6.332178395735432
],
[
-0.17784887411884098,
2.161633419933434,
-0.6210821747035041
],
[
2.533369397136633,
2.750362928385984,
0.6515839798402615
],
[
1.4488075711231954,
1.5729039114808838,
5.05951224103761
],
[
0,
0,
0
]
] |
[
[
4.33787471649751,
0,
-1.2421643497151205
],
[
-0.355697748237682,
4.323266839866868,
-1.2421643494070085
],
[
0,
0,
8.19542492
]
] |
[
20,
20,
20,
20,
15,
15,
8
] |
[
1,
1,
1
] | -1.770654
| 1.2956
| 0
| 139
| 139
|
[
"Ca",
"P",
"O"
] |
mp-31018
|
mp-31018
|
SrAgBi
|
# generated using pymatgen
data_SrAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95258438
_cell_length_b 4.95258438
_cell_length_c 8.78972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000511
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgBi
_chemical_formula_sum 'Sr2 Ag2 Bi2'
_cell_volume 186.71098166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Ag Ag2 1 0.33333300 0.66666700 0.25000000 1
Ag Ag3 1 0.66666700 0.33333300 0.75000000 1
Bi Bi4 1 0.33333300 0.66666700 0.75000000 1
Bi Bi5 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_SrAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95258438
_cell_length_b 4.95258438
_cell_length_c 8.78972900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgBi
_chemical_formula_sum 'Sr2 Ag2 Bi2'
_cell_volume 186.71099109
_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 0.00000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.33333333 0.66666667 0.25000000 1.0
Ag Ag3 1 0.66666667 0.33333333 0.75000000 1.0
Bi Bi4 1 0.33333333 0.66666667 0.75000000 1.0
Bi Bi5 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.3948645
],
[
2.4762919987370755,
1.4296879992972331,
6.592296750000001
],
[
1.0326986671341538e-15,
2.859375998594466,
2.1974322500000008
],
[
2.4762919987370755,
1.4296879992972331,
2.1974322500000008
],
[
1.0326986671341538e-15,
2.859375998594466,
6.59229675
]
] |
[
[
4.95258399747415,
0,
1.4029528640779361e-15
],
[
-2.476291998737074,
4.2890639978917,
3.0325833042370895e-16
],
[
0,
0,
8.789729
]
] |
[
38,
38,
47,
47,
83,
83
] |
[
1,
1,
1
] | -0.602846
| 0.0546
| 0
| 194
| 194
|
[
"Sr",
"Ag",
"Bi"
] |
mp-18861
|
mp-18861
|
BaNd2Mn2O7
|
# generated using pymatgen
data_BaNd2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97005701
_cell_length_b 3.97005787
_cell_length_c 10.66546926
_cell_angle_alpha 100.72628749
_cell_angle_beta 100.72628948
_cell_angle_gamma 89.99999649
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2Mn2O7
_chemical_formula_sum 'Ba1 Nd2 Mn2 O7'
_cell_volume 162.17474063
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.49999900 0.00000000 1
Nd Nd1 1 0.31794300 0.31794200 0.63588700 1
Nd Nd2 1 0.68205600 0.68205800 0.36411300 1
Mn Mn3 1 0.89962100 0.89962000 0.79923900 1
Mn Mn4 1 0.10038100 0.10038000 0.20076100 1
O O5 1 0.89117900 0.39117800 0.78235600 1
O O6 1 0.39117700 0.89117700 0.78235600 1
O O7 1 0.10882300 0.60882300 0.21764300 1
O O8 1 0.60882100 0.10882100 0.21764300 1
O O9 1 0.79336200 0.79336400 0.58672600 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.20663700 0.20663600 0.41327400 1
|
# generated using pymatgen
data_BaNd2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97005744
_cell_length_b 3.97005744
_cell_length_c 20.57878016
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNd2Mn2O7
_chemical_formula_sum 'Ba2 Nd4 Mn4 O14'
_cell_volume 324.34948174
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.00000000 0.00000000 0.31794350 1.0
Nd Nd3 1 0.50000000 0.50000000 0.18205650 1.0
Nd Nd4 1 0.50000000 0.50000000 0.81794350 1.0
Nd Nd5 1 0.00000000 0.00000000 0.68205650 1.0
Mn Mn6 1 0.50000000 0.50000000 0.39961950 1.0
Mn Mn7 1 0.00000000 0.00000000 0.10038050 1.0
Mn Mn8 1 0.00000000 0.00000000 0.89961950 1.0
Mn Mn9 1 0.50000000 0.50000000 0.60038050 1.0
O O10 1 0.50000000 0.00000000 0.39117800 1.0
O O11 1 0.00000000 0.50000000 0.39117800 1.0
O O12 1 0.00000000 0.50000000 0.10882200 1.0
O O13 1 0.50000000 0.00000000 0.10882200 1.0
O O14 1 0.50000000 0.50000000 0.29336300 1.0
O O15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.20663700 1.0
O O17 1 0.00000000 0.50000000 0.89117800 1.0
O O18 1 0.50000000 0.00000000 0.89117800 1.0
O O19 1 0.50000000 0.00000000 0.60882200 1.0
O O20 1 0.00000000 0.50000000 0.60882200 1.0
O O21 1 0.00000000 0.00000000 0.79336300 1.0
O O22 1 0.50000000 0.50000000 0.50000000 1.0
O O23 1 0.50000000 0.50000000 0.70663700 1.0
|
[
[
1.8803658342436218,
1.949089100125535,
9.926571625398022
],
[
1.1957036298612669,
1.239398471522426,
6.312177582117881
],
[
2.5650203772109452,
2.6587758305504448,
2.8754988880523853
],
[
3.3832183646664626,
3.5068829706880678,
7.194806397948268
],
[
0.3775052225038584,
0.39130302591940275,
1.992867855531485
],
[
1.4011286522736053,
3.473974550321549,
7.396664290668627
],
[
3.4214620637427493,
1.524877653839613,
7.396665234693821
],
[
2.359587133514386,
0.4242114462859223,
1.791000775134984
],
[
0.33926598398792474,
2.373292750055057,
1.7910005700078588
],
[
2.9836154086540896,
3.09266645330759,
5.08528294178527
],
[
0,
0,
0
],
[
0.7771085984181225,
0.8055078487652803,
4.102393528384996
]
] |
[
[
3.900691164395843,
0,
-0.738896427893075
],
[
-0.13996729729092722,
3.8981782002510705,
-0.7388968381489665
],
[
0,
0,
10.665468997315472
]
] |
[
56,
60,
60,
25,
25,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.955975
| 0
| 0.002731
| 139
| 139
|
[
"Ba",
"Mn",
"Nd",
"O"
] |
mp-1188779
|
mp-1188779
|
Nd5Sb3
|
# generated using pymatgen
data_Nd5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47916100
_cell_length_b 9.35873589
_cell_length_c 9.35475232
_cell_angle_alpha 120.01408774
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Sb3
_chemical_formula_sum 'Nd10 Sb6'
_cell_volume 491.17609221
_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 0.50000100 0.33333000 0.66668400 1
Nd Nd1 1 0.50000100 0.66664600 0.33331600 1
Nd Nd2 1 0.00000100 0.66667000 0.33331600 1
Nd Nd3 1 0.00000100 0.33335400 0.66668400 1
Nd Nd4 1 0.75000000 0.25049800 0.00000000 1
Nd Nd5 1 0.75000000 0.74958000 0.74952400 1
Nd Nd6 1 0.75000000 0.00005700 0.25047600 1
Nd Nd7 1 0.25000000 0.74950200 0.00000000 1
Nd Nd8 1 0.25000000 0.25042000 0.25047600 1
Nd Nd9 1 0.25000000 0.99994300 0.74952400 1
Sb Sb10 1 0.74999700 0.61240200 0.00000000 1
Sb Sb11 1 0.75000100 0.38763500 0.38762900 1
Sb Sb12 1 0.75000100 0.00000600 0.61237100 1
Sb Sb13 1 0.24999700 0.38759800 0.00000000 1
Sb Sb14 1 0.25000100 0.61236500 0.61237100 1
Sb Sb15 1 0.25000100 0.99999400 0.38762900 1
|
# generated using pymatgen
data_Nd5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35475230
_cell_length_b 9.35475230
_cell_length_c 6.47916100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Sb3
_chemical_formula_sum 'Nd10 Sb6'
_cell_volume 491.03674092
_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 0.66666667 0.33333333 0.50000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.50000000 1.0
Nd Nd2 1 0.33333333 0.66666667 0.00000000 1.0
Nd Nd3 1 0.66666667 0.33333333 0.00000000 1.0
Nd Nd4 1 0.25048550 0.25048550 0.75000000 1.0
Nd Nd5 1 0.00000000 0.74951450 0.75000000 1.0
Nd Nd6 1 0.74951450 0.00000000 0.75000000 1.0
Nd Nd7 1 0.74951450 0.74951450 0.25000000 1.0
Nd Nd8 1 0.00000000 0.25048550 0.25000000 1.0
Nd Nd9 1 0.25048550 0.00000000 0.25000000 1.0
Sb Sb10 1 0.61238950 0.61238950 0.75000000 1.0
Sb Sb11 1 0.00000000 0.38761050 0.75000000 1.0
Sb Sb12 1 0.38761050 0.00000000 0.75000000 1.0
Sb Sb13 1 0.38761050 0.38761050 0.25000000 1.0
Sb Sb14 1 0.00000000 0.61238950 0.25000000 1.0
Sb Sb15 1 0.61238950 0.00000000 0.25000000 1.0
|
[
[
3.2395740208389996,
5.402501488014819,
0.0026563042658008925
],
[
3.239574020839,
2.7012507440074103,
4.678704312132901
],
[
6.479154520839,
2.7012507440074103,
4.678704312132901
],
[
6.479154520839,
5.402501488014819,
0.0026563042658003734
],
[
1.6197902499999997,
6.073778505405123,
3.508689144712059
],
[
1.6197902499999992,
2.029341633943006,
8.183917703454242
],
[
1.6197902499999997,
8.103290318145001,
-2.330517599052114
],
[
4.85937075,
2.029973726617104,
1.1726714716866422
],
[
4.85937075,
6.074410598079221,
-3.5025570870555414
],
[
4.85937075,
0.0004619138772259538,
7.011878215450814
],
[
1.6198096874829997,
3.1409981576273514,
1.8144860121949036
],
[
1.619783770838999,
4.962454235562292,
6.492874680910269
],
[
1.6197837708389988,
8.103703609508836,
1.0551592411857227
],
[
4.859390187483,
4.962754074394877,
2.866874604203797
],
[
4.859364270839001,
3.1412979964599366,
-1.8115140645115695
],
[
4.859364270839001,
0.000048622513391732145,
3.626201375212978
]
] |
[
[
6.479161,
0,
3.9673418899051824e-16
],
[
-4.96211711601462e-16,
8.103752232022227,
-4.673391703601299
],
[
0,
0,
9.35475232
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.03869
| 0
| 0
| 193
| 193
|
[
"Nd",
"Sb"
] |
mp-1079198
|
mp-1079198
|
Sm(CrB3)2
|
# generated using pymatgen
data_Sm(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51799147
_cell_length_b 5.51799147
_cell_length_c 5.51799147
_cell_angle_alpha 147.39189716
_cell_angle_beta 107.45659287
_cell_angle_gamma 81.81560382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CrB3)2
_chemical_formula_sum 'Sm1 Cr2 B6'
_cell_volume 84.35767260
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.00000000 0.50000000 1
Cr Cr1 1 0.84648200 0.84648200 0.00000000 1
Cr Cr2 1 0.15351800 0.15351800 0.00000000 1
B B3 1 0.85914400 0.50000000 0.35914400 1
B B4 1 0.14085600 0.50000000 0.64085600 1
B B5 1 0.96026500 0.69700600 0.26325900 1
B B6 1 0.56625200 0.30299300 0.26325900 1
B B7 1 0.43374800 0.69700600 0.73674100 1
B B8 1 0.03973500 0.30299300 0.73674100 1
|
# generated using pymatgen
data_Sm(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09818200
_cell_length_b 6.52905400
_cell_length_c 8.34060200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(CrB3)2
_chemical_formula_sum 'Sm2 Cr4 B12'
_cell_volume 168.71534495
_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 0.50000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.15351800 1.0
Cr Cr3 1 0.00000000 0.00000000 0.84648200 1.0
Cr Cr4 1 0.50000000 0.50000000 0.65351800 1.0
Cr Cr5 1 0.50000000 0.50000000 0.34648200 1.0
B B6 1 0.00000000 0.64085600 0.50000000 1.0
B B7 1 0.00000000 0.35914400 0.50000000 1.0
B B8 1 0.00000000 0.73674100 0.30299400 1.0
B B9 1 0.00000000 0.73674100 0.69700600 1.0
B B10 1 0.00000000 0.26325900 0.30299400 1.0
B B11 1 0.00000000 0.26325900 0.69700600 1.0
B B12 1 0.50000000 0.14085600 0.00000000 1.0
B B13 1 0.50000000 0.85914400 0.00000000 1.0
B B14 1 0.50000000 0.23674100 0.80299400 1.0
B B15 1 0.50000000 0.23674100 0.19700600 1.0
B B16 1 0.50000000 0.76325900 0.80299400 1.0
B B17 1 0.50000000 0.76325900 0.19700600 1.0
|
[
[
0.5649125870364061,
2.570588042171397,
3.586648048316125
],
[
2.6905388974903883,
0.7892630701161373,
1.8374720200840227
],
[
1.4128762600871863,
4.351913014226657,
6.205590887799068
],
[
2.4574775111059934,
4.417010585806604,
2.634270650669694
],
[
1.6459376464715816,
0.7241654985361887,
5.408792257213396
],
[
2.7123769543369725,
2.9112063812873594,
1.7628112881426687
],
[
1.9859096504782616,
4.936896593807517,
4.246483772463656
],
[
2.1175066369244875,
0.20428463171136066,
3.7965807907240614
],
[
1.3910393330657762,
2.229974844231518,
6.280253275045049
]
] |
[
[
2.973589983504763,
0,
0.8697668112508388
],
[
1.129825174072812,
5.141176084342794,
1.6553046271927732
],
[
0,
0,
5.517991469439479
]
] |
[
62,
24,
24,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.553028
| 0
| 0.006278
| 71
| 71
|
[
"B",
"Cr",
"Sm"
] |
mp-1206221
|
mp-1206221
|
Dy2Ge6Pd
|
# generated using pymatgen
data_Dy2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07987700
_cell_length_b 4.10163800
_cell_length_c 11.13438716
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.55682563
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge6Pd
_chemical_formula_sum 'Dy2 Ge6 Pd1'
_cell_volume 183.17102975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.77894000 0.50000000 0.55788000 1
Dy Dy1 1 0.11594500 0.50000000 0.23189100 1
Ge Ge2 1 0.49353300 0.50000000 0.98706600 1
Ge Ge3 1 0.37955200 0.50000000 0.75910400 1
Ge Ge4 1 0.99266600 0.00000000 0.98533100 1
Ge Ge5 1 0.87853600 0.00000000 0.75707200 1
Ge Ge6 1 0.66946600 0.00000000 0.33893200 1
Ge Ge7 1 0.23935600 0.00000000 0.47871200 1
Pd Pd8 1 0.55900600 0.00000000 0.11801200 1
|
# generated using pymatgen
data_Dy2Ge6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07987700
_cell_length_b 21.89184601
_cell_length_c 4.10163800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Ge6Pd
_chemical_formula_sum 'Dy4 Ge12 Pd2'
_cell_volume 366.34205959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.27894000 0.50000000 1.0
Dy Dy1 1 0.00000000 0.11594550 0.50000000 1.0
Dy Dy2 1 0.00000000 0.77894000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.61594550 0.50000000 1.0
Ge Ge4 1 0.00000000 0.49353300 0.50000000 1.0
Ge Ge5 1 0.00000000 0.37955200 0.50000000 1.0
Ge Ge6 1 0.50000000 0.49266550 0.00000000 1.0
Ge Ge7 1 0.50000000 0.37853600 0.00000000 1.0
Ge Ge8 1 0.50000000 0.16946600 0.00000000 1.0
Ge Ge9 1 0.00000000 0.23935600 0.00000000 1.0
Ge Ge10 1 0.50000000 0.99353300 0.50000000 1.0
Ge Ge11 1 0.50000000 0.87955200 0.50000000 1.0
Ge Ge12 1 0.00000000 0.99266550 0.00000000 1.0
Ge Ge13 1 0.00000000 0.87853600 0.00000000 1.0
Ge Ge14 1 0.00000000 0.66946600 0.00000000 1.0
Ge Ge15 1 0.50000000 0.73935600 0.00000000 1.0
Pd Pd16 1 0.50000000 0.05900600 0.00000000 1.0
Pd Pd17 1 0.00000000 0.55900600 0.00000000 1.0
|
[
[
3.1241879064622378,
2.050819,
5.6294123268658
],
[
0.4650344915073871,
2.050819,
2.495297974842978
],
[
1.9794718849205684,
2.050819,
10.621470526807377
],
[
1.5223146433275414,
2.050819,
8.168451514672359
],
[
3.9814043602283156,
0,
10.229062025315416
],
[
3.523649506498201,
0,
7.772847474237722
],
[
2.6851074293111776,
0,
3.2733898026339627
],
[
0.9600137629845373,
0,
5.151251688163723
],
[
2.242072283924089,
0,
0.8961472790516636
]
] |
[
[
4.010819711996095,
0,
-0.7474768043174069
],
[
-2.511528923980576e-16,
4.101638,
2.511528923980576e-16
],
[
0,
0,
11.13438716
]
] |
[
66,
66,
32,
32,
32,
32,
32,
32,
46
] |
[
1,
1,
1
] | -0.506488
| 0
| 0.068539
| 38
| 38
|
[
"Dy",
"Ge",
"Pd"
] |
mp-4259
|
mp-4259
|
Ca(CoGe)2
|
# generated using pymatgen
data_Ca(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90474498
_cell_length_b 5.90474498
_cell_length_c 5.90474498
_cell_angle_alpha 140.65549687
_cell_angle_beta 140.65549687
_cell_angle_gamma 56.85935953
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CoGe)2
_chemical_formula_sum 'Ca1 Co2 Ge2'
_cell_volume 82.06924737
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.36852200 0.36852200 0.00000000 1
Ge Ge4 1 0.63147800 0.63147800 0.00000000 1
|
# generated using pymatgen
data_Ca(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97553800
_cell_length_b 3.97553800
_cell_length_c 10.38529000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CoGe)2
_chemical_formula_sum 'Ca2 Co4 Ge4'
_cell_volume 164.13849468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.75000000 1.0
Co Co3 1 0.50000000 0.00000000 0.75000000 1.0
Co Co4 1 0.50000000 0.00000000 0.25000000 1.0
Co Co5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.63147800 1.0
Ge Ge7 1 0.50000000 0.50000000 0.86852200 1.0
Ge Ge8 1 0.50000000 0.50000000 0.13147800 1.0
Ge Ge9 1 0.00000000 0.00000000 0.36852200 1.0
|
[
[
0,
0,
0
],
[
0.5770319299438841,
2.7845990511964978,
1.6140503069382686
],
[
2.6880109881272465,
0.9281996837321659,
1.6140503073395596
],
[
1.203240146253409,
1.368248015393381,
3.3656545240944546
],
[
2.0618027718177214,
2.3445507195352824,
-0.13755390981662624
]
] |
[
[
3.7435005172189277,
0,
-1.3383221824597955
],
[
-0.4784575991477971,
3.7127987349286635,
-1.3383221832623775
],
[
0,
0,
5.904744980000001
]
] |
[
20,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.47371
| 0
| 0
| 139
| 139
|
[
"Ca",
"Co",
"Ge"
] |
mp-22856
|
mp-22856
|
Bi2S3
|
# generated using pymatgen
data_Bi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02142100
_cell_length_b 11.17050300
_cell_length_c 11.73532500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2S3
_chemical_formula_sum 'Bi8 S12'
_cell_volume 527.16600029
_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
Bi Bi0 1 0.25000000 0.32644400 0.51760900 1
Bi Bi1 1 0.75000000 0.67355600 0.48239100 1
Bi Bi2 1 0.75000000 0.82644400 0.98239100 1
Bi Bi3 1 0.25000000 0.17355600 0.01760900 1
Bi Bi4 1 0.75000000 0.03222700 0.65622400 1
Bi Bi5 1 0.25000000 0.96777300 0.34377600 1
Bi Bi6 1 0.25000000 0.53222700 0.84377600 1
Bi Bi7 1 0.75000000 0.46777300 0.15622400 1
S S8 1 0.75000000 0.37035100 0.95242200 1
S S9 1 0.25000000 0.62964900 0.04757800 1
S S10 1 0.25000000 0.87035100 0.54757800 1
S S11 1 0.75000000 0.12964900 0.45242200 1
S S12 1 0.75000000 0.44525100 0.62157500 1
S S13 1 0.25000000 0.55474900 0.37842500 1
S S14 1 0.25000000 0.94525100 0.87842500 1
S S15 1 0.75000000 0.05474900 0.12157500 1
S S16 1 0.25000000 0.30916900 0.21081700 1
S S17 1 0.75000000 0.69083100 0.78918300 1
S S18 1 0.75000000 0.80916900 0.28918300 1
S S19 1 0.25000000 0.19083100 0.71081700 1
|
# generated using pymatgen
data_Bi2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02142100
_cell_length_b 11.17050300
_cell_length_c 11.73532500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2S3
_chemical_formula_sum 'Bi8 S12'
_cell_volume 527.16600029
_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
Bi Bi0 1 0.25000000 0.32644400 0.51760900 1.0
Bi Bi1 1 0.75000000 0.67355600 0.48239100 1.0
Bi Bi2 1 0.75000000 0.82644400 0.98239100 1.0
Bi Bi3 1 0.25000000 0.17355600 0.01760900 1.0
Bi Bi4 1 0.75000000 0.03222700 0.65622400 1.0
Bi Bi5 1 0.25000000 0.96777300 0.34377600 1.0
Bi Bi6 1 0.25000000 0.53222700 0.84377600 1.0
Bi Bi7 1 0.75000000 0.46777300 0.15622400 1.0
S S8 1 0.75000000 0.37035100 0.95242200 1.0
S S9 1 0.25000000 0.62964900 0.04757800 1.0
S S10 1 0.25000000 0.87035100 0.54757800 1.0
S S11 1 0.75000000 0.12964900 0.45242200 1.0
S S12 1 0.75000000 0.44525100 0.62157500 1.0
S S13 1 0.25000000 0.55474900 0.37842500 1.0
S S14 1 0.25000000 0.94525100 0.87842500 1.0
S S15 1 0.75000000 0.05474900 0.12157500 1.0
S S16 1 0.25000000 0.30916900 0.21081700 1.0
S S17 1 0.75000000 0.69083100 0.78918300 1.0
S S18 1 0.75000000 0.80916900 0.28918300 1.0
S S19 1 0.25000000 0.19083100 0.71081700 1.0
|
[
[
1.0053552499999998,
3.646543681332,
6.074309837925
],
[
3.0160657499999997,
7.523959318668001,
5.661015162075
],
[
3.0160657499999997,
9.231795181332,
11.528677662075001
],
[
1.0053552499999998,
1.9387078186679998,
0.20664733792500017
],
[
3.01606575,
0.35999180018099997,
7.701001912800001
],
[
1.0053552499999994,
10.810511199819,
4.034323087200001
],
[
1.0053552499999996,
5.945243300181,
9.9019855872
],
[
3.0160657499999997,
5.225259699819,
1.8333394128000005
],
[
3.0160657499999997,
4.137006956553,
11.17698170715
],
[
1.0053552499999996,
7.033496043447,
0.5583432928500005
],
[
1.0053552499999994,
9.722258456553,
6.426005792850001
],
[
3.01606575,
1.448244543447,
5.30931920715
],
[
3.0160657499999997,
4.973677631253,
7.294384636875
],
[
1.0053552499999996,
6.1968253687470005,
4.440940363125001
],
[
1.0053552499999994,
10.558929131252999,
10.308602863125001
],
[
3.01606575,
0.611573868747,
1.4267221368750003
],
[
1.0053552499999998,
3.453573242007,
2.474006010525
],
[
3.0160657499999997,
7.716929757992999,
9.261318989475
],
[
3.0160657499999997,
9.038824742007,
3.393656489475001
],
[
1.0053552499999998,
2.131678257993,
8.341668510525
]
] |
[
[
4.021421,
0,
2.462410177836974e-16
],
[
-6.839960371907953e-16,
11.170503,
6.839960371907953e-16
],
[
0,
0,
11.735325
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.643965
| 1.5027
| 0
| 62
| 62
|
[
"Bi",
"S"
] |
mp-754011
|
mp-754011
|
Li(BiO2)3
|
# generated using pymatgen
data_Li(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72808738
_cell_length_b 6.72808738
_cell_length_c 6.72808759
_cell_angle_alpha 93.14724736
_cell_angle_beta 93.14724736
_cell_angle_gamma 93.14724132
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(BiO2)3
_chemical_formula_sum 'Li2 Bi6 O12'
_cell_volume 303.13061811
_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
Li Li1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.56590500 0.08382600 0.25763600 1
Bi Bi3 1 0.08382600 0.25763600 0.56590500 1
Bi Bi4 1 0.74236400 0.43409500 0.91617400 1
Bi Bi5 1 0.25763600 0.56590500 0.08382600 1
Bi Bi6 1 0.91617400 0.74236400 0.43409500 1
Bi Bi7 1 0.43409500 0.91617400 0.74236400 1
O O8 1 0.68015500 0.08877500 0.92185300 1
O O9 1 0.91122500 0.07814700 0.31984500 1
O O10 1 0.40519700 0.18877000 0.53013200 1
O O11 1 0.07814700 0.31984500 0.91122500 1
O O12 1 0.53013200 0.40519700 0.18877000 1
O O13 1 0.81123000 0.46986800 0.59480300 1
O O14 1 0.18877000 0.53013200 0.40519700 1
O O15 1 0.46986800 0.59480300 0.81123000 1
O O16 1 0.92185300 0.68015500 0.08877500 1
O O17 1 0.59480300 0.81123000 0.46986800 1
O O18 1 0.08877500 0.92185300 0.68015500 1
O O19 1 0.31984500 0.91122500 0.07814700 1
|
# generated using pymatgen
data_Li(BiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77265831
_cell_length_b 9.77265831
_cell_length_c 10.99499381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(BiO2)3
_chemical_formula_sum 'Li6 Bi18 O36'
_cell_volume 909.39183366
_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
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.66666667 0.33333333 0.33333333 1.0
Li Li3 1 0.66666667 0.33333333 0.83333333 1.0
Li Li4 1 0.33333333 0.66666667 0.66666667 1.0
Li Li5 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi6 1 0.26344933 0.04481967 0.30245567 1.0
Bi Bi7 1 0.78137033 0.73655067 0.30245567 1.0
Bi Bi8 1 0.04481967 0.78137033 0.69754433 1.0
Bi Bi9 1 0.95518033 0.21862967 0.30245567 1.0
Bi Bi10 1 0.21862967 0.26344933 0.69754433 1.0
Bi Bi11 1 0.73655067 0.95518033 0.69754433 1.0
Bi Bi12 1 0.93011600 0.37815300 0.63578900 1.0
Bi Bi13 1 0.44803700 0.06988400 0.63578900 1.0
Bi Bi14 1 0.71148633 0.11470367 0.03087767 1.0
Bi Bi15 1 0.62184700 0.55196300 0.63578900 1.0
Bi Bi16 1 0.88529633 0.59678267 0.03087767 1.0
Bi Bi17 1 0.40321733 0.28851367 0.03087767 1.0
Bi Bi18 1 0.59678267 0.71148633 0.96912233 1.0
Bi Bi19 1 0.11470367 0.40321733 0.96912233 1.0
Bi Bi20 1 0.37815300 0.44803700 0.36421100 1.0
Bi Bi21 1 0.28851367 0.88529633 0.96912233 1.0
Bi Bi22 1 0.55196300 0.93011600 0.36421100 1.0
Bi Bi23 1 0.06988400 0.62184700 0.36421100 1.0
O O24 1 0.11656067 0.64174133 0.56359433 1.0
O O25 1 0.47481933 0.11656067 0.43640567 1.0
O O26 1 0.03049733 0.84456767 0.37469967 1.0
O O27 1 0.64174133 0.52518067 0.43640567 1.0
O O28 1 0.15543233 0.18592967 0.37469967 1.0
O O29 1 0.18592967 0.03049733 0.62530033 1.0
O O30 1 0.81407033 0.96950267 0.37469967 1.0
O O31 1 0.84456767 0.81407033 0.62530033 1.0
O O32 1 0.35825867 0.47481933 0.56359433 1.0
O O33 1 0.96950267 0.15543233 0.62530033 1.0
O O34 1 0.52518067 0.88343933 0.56359433 1.0
O O35 1 0.88343933 0.35825867 0.43640567 1.0
O O36 1 0.78322733 0.97507467 0.89692767 1.0
O O37 1 0.14148600 0.44989400 0.76973900 1.0
O O38 1 0.69716400 0.17790100 0.70803300 1.0
O O39 1 0.30840800 0.85851400 0.76973900 1.0
O O40 1 0.82209900 0.51926300 0.70803300 1.0
O O41 1 0.85259633 0.36383067 0.95863367 1.0
O O42 1 0.48073700 0.30283600 0.70803300 1.0
O O43 1 0.51123433 0.14740367 0.95863367 1.0
O O44 1 0.02492533 0.80815267 0.89692767 1.0
O O45 1 0.63616933 0.48876567 0.95863367 1.0
O O46 1 0.19184733 0.21677267 0.89692767 1.0
O O47 1 0.55010600 0.69159200 0.76973900 1.0
O O48 1 0.44989400 0.30840800 0.23026100 1.0
O O49 1 0.80815267 0.78322733 0.10307233 1.0
O O50 1 0.36383067 0.51123433 0.04136633 1.0
O O51 1 0.97507467 0.19184733 0.10307233 1.0
O O52 1 0.48876567 0.85259633 0.04136633 1.0
O O53 1 0.51926300 0.69716400 0.29196700 1.0
O O54 1 0.14740367 0.63616933 0.04136633 1.0
O O55 1 0.17790100 0.48073700 0.29196700 1.0
O O56 1 0.69159200 0.14148600 0.23026100 1.0
O O57 1 0.30283600 0.82209900 0.29196700 1.0
O O58 1 0.85851400 0.55010600 0.23026100 1.0
O O59 1 0.21677267 0.02492533 0.10307233 1.0
|
[
[
0,
0,
0
],
[
3.163842365225904,
3.3532974157887225,
2.9946569300724217
],
[
5.985393931450437,
2.9112992834136104,
4.495918382943864
],
[
4.6296151397235965,
6.144407813225635,
2.307987030197794
],
[
3.7011719210862815,
1.7278602660282865,
0.2597834421900168
],
[
2.626512809365527,
4.978734565549159,
5.729530417954827
],
[
1.6980695907282124,
0.5621870183518098,
3.681326829947049
],
[
0.34229079900137177,
3.795295548163834,
1.4933954772009794
],
[
5.996733472647549,
2.1450708239058884,
0.0710387730893365
],
[
6.158307939433853,
0.5953779561732865,
4.202829706248422
],
[
5.217669385291306,
3.989102725606759,
2.641942937883402
],
[
4.209482574369389,
6.182494565274163,
0.005525263093350061
],
[
3.812482359062482,
3.151214300323631,
5.064751012766391
],
[
3.48772636126632,
1.2660039063568742,
2.4606479512350643
],
[
2.8399583691854886,
5.440590925220571,
3.528665908909779
],
[
2.515202371389326,
3.5553805312538143,
0.9245628473784528
],
[
2.118202156082421,
0.5241002663032831,
5.983788597051493
],
[
1.1100153451605022,
2.7174921059706856,
3.3473709222614416
],
[
0.1693767910179552,
6.111216875404157,
1.7864841538964222
],
[
0.3309512578042593,
4.561524007671558,
5.918275087055507
]
] |
[
[
6.717939649694259,
0,
-0.3693868649275785
],
[
-0.3902549192424504,
6.706594831577445,
-0.36938686492757855
],
[
0,
0,
6.72808759
]
] |
[
3,
3,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.574219
| 0
| 0.079119
| 148
| 148
|
[
"Bi",
"Li",
"O"
] |
mp-758665
|
mp-758665
|
Li2CrO4
|
# generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17030800
_cell_length_b 5.39032925
_cell_length_c 7.76942807
_cell_angle_alpha 83.20305840
_cell_angle_beta 109.09257897
_cell_angle_gamma 114.81599785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO4
_chemical_formula_sum 'Li4 Cr2 O8'
_cell_volume 185.68041161
_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 0.75534800 0.28346300 0.18131000 1
Li Li1 1 0.96441100 0.74131100 0.44342300 1
Li Li2 1 0.03558900 0.25868900 0.55657700 1
Li Li3 1 0.24465200 0.71653700 0.81869000 1
Cr Cr4 1 0.40731200 0.70613200 0.24688900 1
Cr Cr5 1 0.59268800 0.29386800 0.75311100 1
O O6 1 0.23933400 0.81139400 0.05392000 1
O O7 1 0.55061800 0.50398500 0.21118600 1
O O8 1 0.70269700 0.97631300 0.36813700 1
O O9 1 0.15466600 0.53852200 0.36002700 1
O O10 1 0.84533400 0.46147800 0.63997300 1
O O11 1 0.29730300 0.02368700 0.63186300 1
O O12 1 0.44938200 0.49601500 0.78881400 1
O O13 1 0.76066600 0.18860600 0.94608000 1
|
# generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17030800
_cell_length_b 5.39032925
_cell_length_c 7.76942807
_cell_angle_alpha 83.20305840
_cell_angle_beta 109.09257897
_cell_angle_gamma 114.81599785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CrO4
_chemical_formula_sum 'Li4 Cr2 O8'
_cell_volume 185.68041162
_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 0.75534800 0.28346300 0.18131000 1.0
Li Li1 1 0.96441100 0.74131100 0.44342300 1.0
Li Li2 1 0.03558900 0.25868900 0.55657700 1.0
Li Li3 1 0.24465200 0.71653700 0.81869000 1.0
Cr Cr4 1 0.40731200 0.70613200 0.24688900 1.0
Cr Cr5 1 0.59268800 0.29386800 0.75311100 1.0
O O6 1 0.23933400 0.81139400 0.05392000 1.0
O O7 1 0.55061800 0.50398500 0.21118600 1.0
O O8 1 0.70269700 0.97631300 0.36813700 1.0
O O9 1 0.15466600 0.53852200 0.36002700 1.0
O O10 1 0.84533400 0.46147800 0.63997300 1.0
O O11 1 0.29730300 0.02368700 0.63186300 1.0
O O12 1 0.44938200 0.49601500 0.78881400 1.0
O O13 1 0.76066600 0.18860600 0.94608000 1.0
|
[
[
5.247749049899308,
3.5048661903459144,
8.09530115763347
],
[
5.274201670665843,
1.2653503307078269,
6.120312728134025
],
[
1.7849209427123043,
3.6260456339749667,
3.978250514380535
],
[
1.8113735634788393,
1.3865297743368787,
2.00326208488109
],
[
2.628725830618687,
1.4374247493494032,
6.727554773302486
],
[
4.43039678275946,
3.4539712153333904,
3.3710084692120748
],
[
1.5792446121958796,
0.9225466273149632,
7.8755797844786555
],
[
3.768215282673925,
2.4262057694221357,
7.376263363833781
],
[
3.4847816841725288,
0.1158624962154414,
6.112715545452597
],
[
1.758578260076106,
2.2572716269898865,
5.528193130454289
],
[
5.30054435330204,
2.634124337692907,
4.570370112060272
],
[
3.574340929205617,
4.775533468467352,
3.9858476970619643
],
[
3.290907330704222,
2.4651901952606576,
2.722299878680778
],
[
5.479878001182267,
3.96884933736783,
2.2229834580359054
]
] |
[
[
4.88589600569865,
0,
1.6911845068950886
],
[
2.173226607679496,
4.891395964682793,
0.6379506656194709
],
[
0,
0,
7.76942807
]
] |
[
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.038689
| 2.869
| 0.049585
| 2
| 2
|
[
"Cr",
"Li",
"O"
] |
mp-559773
|
mp-559773
|
Na4Sr(SiO3)3
|
# generated using pymatgen
data_Na4Sr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70404941
_cell_length_b 6.70404941
_cell_length_c 6.68464732
_cell_angle_alpha 70.53740683
_cell_angle_beta 70.53740683
_cell_angle_gamma 109.41805375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Sr(SiO3)3
_chemical_formula_sum 'Na4 Sr1 Si3 O9'
_cell_volume 231.47699043
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50375300 0.49624700 0.00000000 1
Na Na1 1 0.97604600 0.02395400 0.50000000 1
Na Na2 1 0.97731700 0.44506800 0.02608200 1
Na Na3 1 0.55493200 0.02268300 0.97391800 1
Sr Sr4 1 0.50417300 0.49582700 0.50000000 1
Si Si5 1 0.43090400 0.96142600 0.53527200 1
Si Si6 1 0.03933100 0.96066900 0.00000000 1
Si Si7 1 0.03857400 0.56909600 0.46472800 1
O O8 1 0.02214400 0.75331300 0.23858800 1
O O9 1 0.16626500 0.42633900 0.37370900 1
O O10 1 0.76979300 0.42338600 0.70146900 1
O O11 1 0.57366100 0.83373500 0.62629100 1
O O12 1 0.57661400 0.23020700 0.29853100 1
O O13 1 0.16207200 0.22727200 0.97226600 1
O O14 1 0.24668700 0.97785600 0.76141200 1
O O15 1 0.23700600 0.76299400 0.50000000 1
O O16 1 0.77272800 0.83792800 0.02773400 1
|
# generated using pymatgen
data_Na4Sr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95034117
_cell_length_b 10.95034117
_cell_length_c 6.68464732
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Sr(SiO3)3
_chemical_formula_sum 'Na12 Sr3 Si9 O27'
_cell_volume 694.16774725
_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
Na Na0 1 0.33333333 0.66666667 0.16666667 1.0
Na Na1 1 0.80520633 0.66666667 0.66666667 1.0
Na Na2 1 0.66666667 0.80520633 0.33333333 1.0
Na Na3 1 0.52812700 0.52812700 0.00000000 1.0
Na Na4 1 0.00000000 0.00000000 0.50000000 1.0
Na Na5 1 0.47187300 0.00000000 0.00000000 1.0
Na Na6 1 0.33333333 0.13853967 0.66666667 1.0
Na Na7 1 0.19479367 0.86146033 0.33333333 1.0
Na Na8 1 0.66666667 0.33333333 0.83333333 1.0
Na Na9 1 0.13853967 0.33333333 0.33333333 1.0
Na Na10 1 0.00000000 0.47187300 0.00000000 1.0
Na Na11 1 0.86146033 0.19479367 0.66666667 1.0
Sr Sr12 1 0.33333333 0.66666667 0.66666667 1.0
Sr Sr13 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr14 1 0.66666667 0.33333333 0.33333333 1.0
Si Si15 1 0.13003217 0.79669883 0.83333333 1.0
Si Si16 1 0.86996783 0.66666667 0.16666667 1.0
Si Si17 1 1.00000000 0.53663450 0.50000000 1.0
Si Si18 1 0.79669883 0.13003217 0.16666667 1.0
Si Si19 1 0.53663450 0.00000000 0.50000000 1.0
Si Si20 1 0.66666667 0.86996783 0.83333333 1.0
Si Si21 1 0.46336550 0.46336550 0.50000000 1.0
Si Si22 1 0.20330117 0.33333333 0.83333333 1.0
Si Si23 1 0.33333333 0.20330117 0.16666667 1.0
O O24 1 0.92565217 0.59231883 0.33333333 1.0
O O25 1 0.13122400 0.53086800 0.40875000 1.0
O O26 1 0.53544267 0.73297733 0.92458333 1.0
O O27 1 0.26702267 0.80246533 0.92458333 1.0
O O28 1 0.46913200 0.60035600 0.40875000 1.0
O O29 1 0.19753467 0.46455733 0.92458333 1.0
O O30 1 0.00000000 0.74101450 0.00000000 1.0
O O31 1 0.07434783 0.66666667 0.66666667 1.0
O O32 1 0.39964400 0.86877600 0.40875000 1.0
O O33 1 0.59231883 0.92565217 0.66666667 1.0
O O34 1 0.79789067 0.86420133 0.74208333 1.0
O O35 1 0.20210933 0.06631067 0.25791667 1.0
O O36 1 0.93368933 0.13579867 0.25791667 1.0
O O37 1 0.13579867 0.93368933 0.74208333 1.0
O O38 1 0.86420133 0.79789067 0.25791667 1.0
O O39 1 0.66666667 0.07434783 0.33333333 1.0
O O40 1 0.74101450 0.00000000 0.00000000 1.0
O O41 1 0.06631067 0.20210933 0.74208333 1.0
O O42 1 0.25898550 0.25898550 0.00000000 1.0
O O43 1 0.46455733 0.19753467 0.07541667 1.0
O O44 1 0.86877600 0.39964400 0.59125000 1.0
O O45 1 0.60035600 0.46913200 0.59125000 1.0
O O46 1 0.80246533 0.26702267 0.07541667 1.0
O O47 1 0.53086800 0.13122400 0.59125000 1.0
O O48 1 0.33333333 0.40768117 0.66666667 1.0
O O49 1 0.40768117 0.33333333 0.33333333 1.0
O O50 1 0.73297733 0.53544267 0.07541667 1.0
|
[
[
4.736162562517012,
2.718586540606763,
0.04387448715621393
],
[
3.0757243306158184,
0.13122703410538383,
5.376438149754312
],
[
4.733334417251012,
2.438212975503672,
3.3908311397378066
],
[
0.09278238228078603,
0.12426412351224936,
3.611643719207219
],
[
1.5861476994087031,
2.7162856574839336,
1.1612596688386685
],
[
-0.10593177247872546,
5.266973469641928,
-0.28911415006771424
],
[
-3.0325746392039967,
5.2628264017276845,
-1.8774784504258988
],
[
1.5771652751814675,
3.117674718261564,
-2.2020023796473422
],
[
2.420929931312156,
4.126869447400392,
-3.2264100005271388
],
[
2.6014746316695256,
2.3356100231049193,
-1.2304999679378905
],
[
0.5450296119798574,
2.3194326234341665,
3.552172212844166
],
[
-0.2765092545923195,
4.5674447390770725,
1.1552592984790335
],
[
3.6944337865377004,
1.261141431088674,
1.7902008830198495
],
[
-0.5426382451739121,
1.2450626406946144,
0.518219978013007
],
[
-1.5830852478930202,
5.356981826089764,
-1.057059379764834
],
[
0.7427730629499297,
4.179904803381616,
-1.2253074566607554
],
[
3.4827686273051386,
4.590415222253322,
1.147322765204758
]
] |
[
[
6.302681381153884,
0,
-2.227266755563723
],
[
-3.1567320681774858,
5.478293149594382,
-2.228817019983583
],
[
0,
0,
6.70404941
]
] |
[
11,
11,
11,
11,
38,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.877355
| 4.0943
| 0.040288
| 155
| 155
|
[
"Na",
"O",
"Si",
"Sr"
] |
mp-1228982
|
mp-1228982
|
CsMnFeF6
|
# generated using pymatgen
data_CsMnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62851822
_cell_length_b 7.62851822
_cell_length_c 7.62851822
_cell_angle_alpha 120.24400454
_cell_angle_beta 119.97361794
_cell_angle_gamma 89.81179652
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnFeF6
_chemical_formula_sum 'Cs2 Mn2 Fe2 F12'
_cell_volume 313.38999544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.37024400 0.62024400 0.75000000 1
Cs Cs1 1 0.62975600 0.37975600 0.25000000 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.30487400 0.05487400 0.25000000 1
F F7 1 0.91758500 0.66758500 0.25000000 1
F F8 1 0.33590500 0.69484400 0.27423000 1
F F9 1 0.92061400 0.06167500 0.22577000 1
F F10 1 0.33590500 0.06167500 0.64106100 1
F F11 1 0.92061400 0.69484400 0.85893900 1
F F12 1 0.69512600 0.94512600 0.75000000 1
F F13 1 0.08241500 0.33241500 0.75000000 1
F F14 1 0.66409500 0.30515600 0.72577000 1
F F15 1 0.07938600 0.93832500 0.77423000 1
F F16 1 0.66409500 0.93832500 0.35893900 1
F F17 1 0.07938600 0.30515600 0.14106100 1
|
# generated using pymatgen
data_CsMnFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60036600
_cell_length_b 7.63156000
_cell_length_c 10.80605800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMnFeF6
_chemical_formula_sum 'Cs4 Mn4 Fe4 F24'
_cell_volume 626.77999116
_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 0.50000000 0.75000000 0.12024400 1.0
Cs Cs1 1 0.50000000 0.25000000 0.87975600 1.0
Cs Cs2 1 0.00000000 0.25000000 0.62024400 1.0
Cs Cs3 1 0.00000000 0.75000000 0.37975600 1.0
Mn Mn4 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.50000000 1.0
F F12 1 0.00000000 0.75000000 0.05487400 1.0
F F13 1 0.50000000 0.25000000 0.16758500 1.0
F F14 1 0.18341550 0.54235450 0.87825950 1.0
F F15 1 0.31658450 0.45764550 0.37825950 1.0
F F16 1 0.81658450 0.54235450 0.87825950 1.0
F F17 1 0.68341550 0.45764550 0.37825950 1.0
F F18 1 0.00000000 0.25000000 0.94512600 1.0
F F19 1 0.50000000 0.75000000 0.83241500 1.0
F F20 1 0.81658450 0.45764550 0.12174050 1.0
F F21 1 0.68341550 0.54235450 0.62174050 1.0
F F22 1 0.18341550 0.45764550 0.12174050 1.0
F F23 1 0.31658450 0.54235450 0.62174050 1.0
F F24 1 0.50000000 0.25000000 0.55487400 1.0
F F25 1 0.00000000 0.75000000 0.66758500 1.0
F F26 1 0.68341550 0.04235450 0.37825950 1.0
F F27 1 0.81658450 0.95764550 0.87825950 1.0
F F28 1 0.31658450 0.04235450 0.37825950 1.0
F F29 1 0.18341550 0.95764550 0.87825950 1.0
F F30 1 0.50000000 0.75000000 0.44512600 1.0
F F31 1 0.00000000 0.25000000 0.33241500 1.0
F F32 1 0.31658450 0.95764550 0.62174050 1.0
F F33 1 0.18341550 0.04235450 0.12174050 1.0
F F34 1 0.68341550 0.95764550 0.62174050 1.0
F F35 1 0.81658450 0.04235450 0.12174050 1.0
|
[
[
4.37209124800435,
0.8088624076616129,
7.646975659347705
],
[
4.411191299408115,
5.42485632335362,
7.578918120712424
],
[
4.391641273706232,
3.116859365507616,
3.7986877797378304
],
[
1.0965477772472996,
3.116859365507616,
9.534126581733068
],
[
0,
0,
0
],
[
7.686734770165163,
3.116859365507616,
9.506026308619294
],
[
0.7895598842156876,
1.2163606011080783,
6.254210510788292
],
[
5.6768017310380445,
3.6306112947242366,
5.375996963783976
],
[
1.6770986437246171,
3.611729360687991,
7.507737765846907
],
[
4.939027905921812,
1.0229220751659445,
3.8617889065651076
],
[
5.849800751843428,
3.6117293606879914,
9.905016170624357
],
[
0.7663257978030005,
1.0229220751659442,
1.4645105017876585
],
[
7.993722663196776,
5.017358129907154,
8.971683269271836
],
[
3.1064808163744186,
2.6031074362909963,
9.849896816276152
],
[
7.106183903687846,
2.6219893703272414,
7.7181560142132195
],
[
3.844254641490652,
5.210796655849288,
11.36410487349502
],
[
2.933481795569035,
2.621989370327241,
5.320877609435771
],
[
8.016956749609463,
5.210796655849288,
13.761383278272469
]
] |
[
[
6.5901869929178645,
0,
3.7861588371784607
],
[
2.193095554494599,
6.233718731015232,
3.8112167222972
],
[
0,
0,
7.628518220584467
]
] |
[
55,
55,
25,
25,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.892388
| 1.1415
| 0
| 74
| 74
|
[
"Cs",
"F",
"Fe",
"Mn"
] |
mp-7384
|
mp-7384
|
SmF3
|
# generated using pymatgen
data_SmF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46025400
_cell_length_b 6.67913800
_cell_length_c 7.10106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmF3
_chemical_formula_sum 'Sm4 F12'
_cell_volume 211.54532632
_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 0.93517300 0.63180600 0.75000000 1
Sm Sm1 1 0.43517300 0.86819400 0.25000000 1
Sm Sm2 1 0.56482700 0.13180600 0.75000000 1
Sm Sm3 1 0.06482700 0.36819400 0.25000000 1
F F4 1 0.07913500 0.98040300 0.75000000 1
F F5 1 0.57913500 0.51959700 0.25000000 1
F F6 1 0.42086500 0.48040300 0.75000000 1
F F7 1 0.92086500 0.01959700 0.25000000 1
F F8 1 0.38676500 0.16410600 0.06414900 1
F F9 1 0.88676500 0.33589400 0.93585100 1
F F10 1 0.11323500 0.66410600 0.43585100 1
F F11 1 0.61323500 0.83589400 0.56414900 1
F F12 1 0.61323500 0.83589400 0.93585100 1
F F13 1 0.11323500 0.66410600 0.06414900 1
F F14 1 0.88676500 0.33589400 0.56414900 1
F F15 1 0.38676500 0.16410600 0.43585100 1
|
# generated using pymatgen
data_SmF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46025400
_cell_length_b 6.67913800
_cell_length_c 7.10106400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmF3
_chemical_formula_sum 'Sm4 F12'
_cell_volume 211.54532632
_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 0.93517300 0.63180600 0.75000000 1.0
Sm Sm1 1 0.43517300 0.86819400 0.25000000 1.0
Sm Sm2 1 0.56482700 0.13180600 0.75000000 1.0
Sm Sm3 1 0.06482700 0.36819400 0.25000000 1.0
F F4 1 0.07913500 0.98040300 0.75000000 1.0
F F5 1 0.57913500 0.51959700 0.25000000 1.0
F F6 1 0.42086500 0.48040300 0.75000000 1.0
F F7 1 0.92086500 0.01959700 0.25000000 1.0
F F8 1 0.38676500 0.16410600 0.06414900 1.0
F F9 1 0.88676500 0.33589400 0.93585100 1.0
F F10 1 0.11323500 0.66410600 0.43585100 1.0
F F11 1 0.61323500 0.83589400 0.56414900 1.0
F F12 1 0.61323500 0.83589400 0.93585100 1.0
F F13 1 0.11323500 0.66410600 0.06414900 1.0
F F14 1 0.88676500 0.33589400 0.56414900 1.0
F F15 1 0.38676500 0.16410600 0.43585100 1.0
|
[
[
4.171109113942,
4.219919463228,
5.325798000000001
],
[
1.9409821139419994,
5.798787536772,
1.7752660000000005
],
[
2.5192718860579997,
0.880350463228,
5.325798
],
[
0.2891448860579998,
2.459218536772,
1.7752660000000002
],
[
0.3529622002899996,
6.548246932614,
5.325798000000001
],
[
2.58308920029,
3.470460067386,
1.7752660000000005
],
[
1.8771647997099996,
3.208677932614,
5.325798000000001
],
[
4.1072917997100005,
0.130891067386,
1.7752660000000002
],
[
1.72507013831,
1.096086620628,
0.45552615453600015
],
[
3.95519713831,
2.2434823793720002,
6.645537845464
],
[
0.5050568616899997,
4.435655620628,
3.095005845464
],
[
2.7351838616899995,
5.583051379372,
4.006058154536
],
[
2.7351838616899995,
5.583051379372,
6.645537845464
],
[
0.5050568616899997,
4.435655620628,
0.4555261545360003
],
[
3.95519713831,
2.2434823793720002,
4.006058154536
],
[
1.72507013831,
1.096086620628,
3.095005845464
]
] |
[
[
4.460254,
0,
2.7311178922420893e-16
],
[
-4.0897924863817273e-16,
6.679138,
4.0897924863817273e-16
],
[
0,
0,
7.101064
]
] |
[
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.446271
| 7.8606
| 0
| 62
| 62
|
[
"Sm",
"F"
] |
mp-1214271
|
mp-1214271
|
BaZn2Cu2As3
|
# generated using pymatgen
data_BaZn2Cu2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71408199
_cell_length_b 6.71408199
_cell_length_c 12.18305600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.45719820
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZn2Cu2As3
_chemical_formula_sum 'Ba2 Zn4 Cu4 As6'
_cell_volume 327.00562365
_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 0.18407600 0.81592400 0.25000000 1
Ba Ba1 1 0.81592400 0.18407600 0.75000000 1
Zn Zn2 1 0.83264300 0.16735700 0.05837200 1
Zn Zn3 1 0.16735700 0.83264300 0.94162800 1
Zn Zn4 1 0.16735700 0.83264300 0.55837200 1
Zn Zn5 1 0.83264300 0.16735700 0.44162800 1
Cu Cu6 1 0.45802600 0.54197400 0.14386400 1
Cu Cu7 1 0.54197400 0.45802600 0.85613600 1
Cu Cu8 1 0.54197400 0.45802600 0.64386400 1
Cu Cu9 1 0.45802600 0.54197400 0.35613600 1
As As10 1 0.62524100 0.37475900 0.04560800 1
As As11 1 0.37475900 0.62524100 0.95439200 1
As As12 1 0.37475900 0.62524100 0.54560800 1
As As13 1 0.62524100 0.37475900 0.45439200 1
As As14 1 0.91092900 0.08907100 0.25000000 1
As As15 1 0.08907100 0.91092900 0.75000000 1
|
# generated using pymatgen
data_BaZn2Cu2As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20997800
_cell_length_b 12.75114399
_cell_length_c 12.18305600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZn2Cu2As3
_chemical_formula_sum 'Ba4 Zn8 Cu8 As12'
_cell_volume 654.01124665
_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 0.50000000 0.31592400 0.75000000 1.0
Ba Ba1 1 0.00000000 0.18407600 0.25000000 1.0
Ba Ba2 1 0.00000000 0.81592400 0.75000000 1.0
Ba Ba3 1 0.50000000 0.68407600 0.25000000 1.0
Zn Zn4 1 0.00000000 0.16735700 0.55837200 1.0
Zn Zn5 1 0.50000000 0.33264300 0.44162800 1.0
Zn Zn6 1 0.50000000 0.33264300 0.05837200 1.0
Zn Zn7 1 0.00000000 0.16735700 0.94162800 1.0
Zn Zn8 1 0.50000000 0.66735700 0.55837200 1.0
Zn Zn9 1 0.00000000 0.83264300 0.44162800 1.0
Zn Zn10 1 0.00000000 0.83264300 0.05837200 1.0
Zn Zn11 1 0.50000000 0.66735700 0.94162800 1.0
Cu Cu12 1 0.50000000 0.04197400 0.64386400 1.0
Cu Cu13 1 0.00000000 0.45802600 0.35613600 1.0
Cu Cu14 1 0.00000000 0.45802600 0.14386400 1.0
Cu Cu15 1 0.50000000 0.04197400 0.85613600 1.0
Cu Cu16 1 0.00000000 0.54197400 0.64386400 1.0
Cu Cu17 1 0.50000000 0.95802600 0.35613600 1.0
Cu Cu18 1 0.50000000 0.95802600 0.14386400 1.0
Cu Cu19 1 0.00000000 0.54197400 0.85613600 1.0
As As20 1 0.00000000 0.37475900 0.54560800 1.0
As As21 1 0.50000000 0.12524100 0.45439200 1.0
As As22 1 0.50000000 0.12524100 0.04560800 1.0
As As23 1 0.00000000 0.37475900 0.95439200 1.0
As As24 1 0.00000000 0.08907100 0.75000000 1.0
As As25 1 0.50000000 0.41092900 0.25000000 1.0
As As26 1 0.50000000 0.87475900 0.54560800 1.0
As As27 1 0.00000000 0.62524100 0.45439200 1.0
As As28 1 0.00000000 0.62524100 0.04560800 1.0
As As29 1 0.50000000 0.87475900 0.95439200 1.0
As As30 1 0.50000000 0.58907100 0.75000000 1.0
As As31 1 0.00000000 0.91092900 0.25000000 1.0
|
[
[
2.1049889990353137,
4.028392414835993,
9.137292000000002
],
[
5.062665581954292e-16,
2.3471795816504932,
3.0457640000000006
],
[
-1.1468395072522014e-17,
2.1339932052319774,
11.471906655168
],
[
2.1049889990353137,
4.241578791254508,
0.7111493448320011
],
[
2.1049889990353137,
4.241578791254508,
5.380378655168002
],
[
-1.1468395072522014e-17,
2.1339932052319774,
6.8026773448319995
],
[
2.104988999035312,
0.5352165179610472,
10.430352831616002
],
[
1.894585941613546e-15,
5.8403554785254395,
1.7527031683840009
],
[
1.894585941613546e-15,
5.8403554785254395,
4.338824831616002
],
[
2.104988999035312,
0.5352165179610472,
7.844231168384001
],
[
1.4325582518872468e-15,
4.778605971662557,
11.627411181952002
],
[
2.104988999035312,
1.5969660248239284,
0.5556448180480007
],
[
2.104988999035312,
1.5969660248239284,
5.535883181952001
],
[
1.4325582518872468e-15,
4.778605971662557,
6.647172818047999
],
[
-6.689124858842261e-16,
1.1357571465980965,
9.137292
],
[
2.104988999035314,
5.239814849888391,
3.0457640000000015
]
] |
[
[
4.209977998070623,
0,
1.1925897053155643e-15
],
[
-2.104988999035309,
6.375571996486486,
4.1111895091331954e-16
],
[
0,
0,
12.183056
]
] |
[
56,
56,
30,
30,
30,
30,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.403422
| 0
| 0.02804
| 63
| 63
|
[
"As",
"Ba",
"Cu",
"Zn"
] |
mp-1025689
|
mp-1025689
|
Mo(WS3)2
|
# generated using pymatgen
data_Mo(WS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18817565
_cell_length_b 3.18817565
_cell_length_c 29.11487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(WS3)2
_chemical_formula_sum 'Mo1 W2 S6'
_cell_volume 256.28908969
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666700 0.33333300 0.00000000 1
W W1 1 0.33333300 0.66666700 0.76866600 1
W W2 1 0.33333300 0.66666700 0.23133400 1
S S3 1 0.33333300 0.66666700 0.05383500 1
S S4 1 0.66666700 0.33333300 0.71459500 1
S S5 1 0.66666700 0.33333300 0.17727500 1
S S6 1 0.66666700 0.33333300 0.82272500 1
S S7 1 0.66666700 0.33333300 0.28540500 1
S S8 1 0.33333300 0.66666700 0.94616500 1
|
# generated using pymatgen
data_Mo(WS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18817565
_cell_length_b 3.18817565
_cell_length_c 29.11487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(WS3)2
_chemical_formula_sum 'Mo1 W2 S6'
_cell_volume 256.28907127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.66666667 0.33333333 0.00000000 1.0
W W1 1 0.33333333 0.66666667 0.76866600 1.0
W W2 1 0.33333333 0.66666667 0.23133400 1.0
S S3 1 0.33333333 0.66666667 0.05383500 1.0
S S4 1 0.66666667 0.33333333 0.71459500 1.0
S S5 1 0.66666667 0.33333333 0.17727500 1.0
S S6 1 0.66666667 0.33333333 0.82272500 1.0
S S7 1 0.66666667 0.33333333 0.28540500 1.0
S S8 1 0.33333333 0.66666667 0.94616500 1.0
|
[
[
-4.397134520299975e-17,
1.8406940017726883,
4.3119188947693243e-16
],
[
1.5940880016136276,
0.920347000886344,
6.735261187252002
],
[
1.5940880016136276,
0.920347000886344,
22.379616812748
],
[
1.5940880016136276,
0.920347000886344,
27.547478542870003
],
[
-4.397134520299975e-17,
1.8406940017726883,
8.309531755590005
],
[
-4.397134520299975e-17,
1.8406940017726883,
23.95353800255
],
[
-4.397134520299975e-17,
1.8406940017726883,
5.1613399974500025
],
[
-4.397134520299975e-17,
1.8406940017726883,
20.80534624441
],
[
1.5940880016136276,
0.920347000886344,
1.5673994571299998
]
] |
[
[
3.1881760032272544,
0,
9.03136757941594e-16
],
[
-1.5940880016136274,
2.761041002659032,
1.952194552446016e-16
],
[
0,
0,
29.114878
]
] |
[
42,
74,
74,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.167728
| 1.2722
| 0.002106
| 187
| 187
|
[
"Mo",
"S",
"W"
] |
mp-3569
|
mp-3569
|
Nd(Sb3Os)4
|
# generated using pymatgen
data_Nd(Sb3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16778003
_cell_length_b 8.16778003
_cell_length_c 8.16778003
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Sb3Os)4
_chemical_formula_sum 'Nd1 Sb12 Os4'
_cell_volume 419.45966795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sb Sb1 1 0.15655200 0.81753400 0.66098200 1
Sb Sb2 1 0.84344800 0.18246600 0.33901800 1
Sb Sb3 1 0.84344800 0.50443100 0.66098200 1
Sb Sb4 1 0.15655200 0.49556900 0.33901800 1
Sb Sb5 1 0.81753400 0.66098200 0.15655200 1
Sb Sb6 1 0.18246600 0.33901800 0.84344800 1
Sb Sb7 1 0.50443100 0.66098200 0.84344800 1
Sb Sb8 1 0.49556900 0.33901800 0.15655200 1
Sb Sb9 1 0.66098200 0.15655200 0.81753400 1
Sb Sb10 1 0.33901800 0.84344800 0.18246600 1
Sb Sb11 1 0.66098200 0.84344800 0.50443100 1
Sb Sb12 1 0.33901800 0.15655200 0.49556900 1
Os Os13 1 0.00000000 0.00000000 0.50000000 1
Os Os14 1 0.50000000 0.00000000 0.00000000 1
Os Os15 1 0.00000000 0.50000000 0.00000000 1
Os Os16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd(Sb3Os)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43134000
_cell_length_b 9.43134000
_cell_length_c 9.43134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Sb3Os)4
_chemical_formula_sum 'Nd2 Sb24 Os8'
_cell_volume 838.91933550
_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
Sb Sb2 1 0.00000000 0.15655200 0.66098200 1.0
Sb Sb3 1 0.50000000 0.34344800 0.83901800 1.0
Sb Sb4 1 0.50000000 0.34344800 0.16098200 1.0
Sb Sb5 1 0.00000000 0.15655200 0.33901800 1.0
Sb Sb6 1 0.15655200 0.66098200 0.00000000 1.0
Sb Sb7 1 0.34344800 0.83901800 0.50000000 1.0
Sb Sb8 1 0.34344800 0.16098200 0.50000000 1.0
Sb Sb9 1 0.15655200 0.33901800 0.00000000 1.0
Sb Sb10 1 0.66098200 0.00000000 0.15655200 1.0
Sb Sb11 1 0.83901800 0.50000000 0.34344800 1.0
Sb Sb12 1 0.16098200 0.50000000 0.34344800 1.0
Sb Sb13 1 0.33901800 0.00000000 0.15655200 1.0
Sb Sb14 1 0.50000000 0.65655200 0.16098200 1.0
Sb Sb15 1 0.00000000 0.84344800 0.33901800 1.0
Sb Sb16 1 0.00000000 0.84344800 0.66098200 1.0
Sb Sb17 1 0.50000000 0.65655200 0.83901800 1.0
Sb Sb18 1 0.65655200 0.16098200 0.50000000 1.0
Sb Sb19 1 0.84344800 0.33901800 0.00000000 1.0
Sb Sb20 1 0.84344800 0.66098200 0.00000000 1.0
Sb Sb21 1 0.65655200 0.83901800 0.50000000 1.0
Sb Sb22 1 0.16098200 0.50000000 0.65655200 1.0
Sb Sb23 1 0.33901800 0.00000000 0.84344800 1.0
Sb Sb24 1 0.66098200 0.00000000 0.84344800 1.0
Sb Sb25 1 0.83901800 0.50000000 0.65655200 1.0
Os Os26 1 0.25000000 0.75000000 0.25000000 1.0
Os Os27 1 0.25000000 0.25000000 0.75000000 1.0
Os Os28 1 0.75000000 0.25000000 0.25000000 1.0
Os Os29 1 0.25000000 0.25000000 0.25000000 1.0
Os Os30 1 0.75000000 0.25000000 0.75000000 1.0
Os Os31 1 0.75000000 0.75000000 0.25000000 1.0
Os Os32 1 0.25000000 0.75000000 0.75000000 1.0
Os Os33 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.007884671884763,
1.0440397254068536,
2.698471165996655
],
[
1.8424437598308079,
5.624924742673104,
0.024122176733121163
],
[
-0.6368943768753678,
5.624931411637572,
-1.7290346318575212
],
[
4.487222808590939,
1.044033056442385,
4.451627974587297
],
[
4.552882459336985,
3.364025746633572,
1.7290319086503272
],
[
-0.7025540276214137,
3.3049387214463852,
0.9935614340794483
],
[
-1.9422211708102857,
5.45210519744728,
2.746723688439748
],
[
5.792549602525856,
1.2168592706326773,
-0.024130345709972526
],
[
0.09977741097947723,
2.2608989960395314,
5.469308863672959
],
[
3.750551020736094,
4.408065472040426,
-2.746715520943183
],
[
2.5108800272187897,
2.2608923270750623,
-0.9935641569562558
],
[
1.3394484044967812,
4.4080721410048955,
3.716157499686031
],
[
1.9251642158577853,
3.334482234039979,
1.361296671364888
],
[
2.290384293650935e-16,
1.447288926622833e-16,
4.083890014999999
],
[
5.775492647573357,
3.334482234039978,
4.083890014094664
],
[
3.850328431715571,
2.286778933731249e-17,
6.8064833577297765
]
] |
[
[
7.700656863431142,
0,
-2.7225933445404467
],
[
-3.8503284317155715,
6.668964468079958,
-2.722593342729777
],
[
0,
0,
8.16778003
]
] |
[
60,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.161003
| 0
| 0.013821
| 204
| 204
|
[
"Nd",
"Os",
"Sb"
] |
mp-694885
|
mp-694885
|
CaLaMnNbO6
|
# generated using pymatgen
data_CaLaMnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31559200
_cell_length_b 6.03295900
_cell_length_c 9.58347557
_cell_angle_alpha 50.99858133
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnNbO6
_chemical_formula_sum 'Ca2 La2 Mn2 Nb2 O12'
_cell_volume 283.76665851
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.84302300 0.19145200 0.29776400 1
Ca Ca1 1 0.15697700 0.19145200 0.79776400 1
La La2 1 0.14515700 0.68517400 0.29844900 1
La La3 1 0.85484300 0.68517400 0.79844900 1
Mn Mn4 1 0.68356100 0.44116700 0.54736400 1
Mn Mn5 1 0.31643900 0.44116700 0.04736400 1
Nb Nb6 1 0.30047000 0.99049400 0.55049300 1
Nb Nb7 1 0.69953000 0.99049400 0.05049300 1
O O8 1 0.92798900 0.20537000 0.54015300 1
O O9 1 0.42923700 0.85743700 0.05290000 1
O O10 1 0.37906500 0.32477600 0.54613300 1
O O11 1 0.89556700 0.71782400 0.06553200 1
O O12 1 0.22172600 0.28315200 0.29875800 1
O O13 1 0.22145900 0.80315400 0.80245300 1
O O14 1 0.07201100 0.20537000 0.04015300 1
O O15 1 0.57076300 0.85743700 0.55290000 1
O O16 1 0.62093500 0.32477600 0.04613300 1
O O17 1 0.10443300 0.71782400 0.56553200 1
O O18 1 0.77827400 0.28315200 0.79875800 1
O O19 1 0.77854100 0.80315400 0.30245300 1
|
# generated using pymatgen
data_CaLaMnNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03295900
_cell_length_b 6.31559200
_cell_length_c 9.58347557
_cell_angle_alpha 90.00000000
_cell_angle_beta 129.00141867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaMnNbO6
_chemical_formula_sum 'Ca2 La2 Mn2 Nb2 O12'
_cell_volume 283.76665857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.80854800 0.15697700 0.29776400 1.0
Ca Ca1 1 0.80854800 0.84302300 0.79776400 1.0
La La2 1 0.31482600 0.85484300 0.29844900 1.0
La La3 1 0.31482600 0.14515700 0.79844900 1.0
Mn Mn4 1 0.55883300 0.31643900 0.54736400 1.0
Mn Mn5 1 0.55883300 0.68356100 0.04736400 1.0
Nb Nb6 1 0.00950600 0.69953000 0.55049300 1.0
Nb Nb7 1 0.00950600 0.30047000 0.05049300 1.0
O O8 1 0.79463000 0.07201100 0.54015300 1.0
O O9 1 0.14256300 0.57076300 0.05290000 1.0
O O10 1 0.67522400 0.62093500 0.54613300 1.0
O O11 1 0.28217600 0.10443300 0.06553200 1.0
O O12 1 0.71684800 0.77827400 0.29875800 1.0
O O13 1 0.19684600 0.77854100 0.80245300 1.0
O O14 1 0.79463000 0.92798900 0.04015300 1.0
O O15 1 0.14256300 0.42923700 0.55290000 1.0
O O16 1 0.67522400 0.37906500 0.04613300 1.0
O O17 1 0.28217600 0.89556700 0.56553200 1.0
O O18 1 0.71684800 0.22172600 0.79875800 1.0
O O19 1 0.19684600 0.22145900 0.30245300 1.0
|
[
[
2.9514199934357994,
5.3241893146159995,
5.230652894242166
],
[
5.967899415036688,
0.991402685384,
1.5075355311638705
],
[
5.93415707622666,
0.916752387944,
5.22623132267495
],
[
2.9176776546257717,
5.398839612055999,
1.501738490769657
],
[
5.963766838229095,
4.317092383112,
3.3724161817916136
],
[
2.947287416628207,
1.9984996168879996,
7.095533544869908
],
[
3.2637523057071998,
1.89764592824,
3.3484970266708
],
[
0.24727288410631154,
4.417946071759999,
7.0716143897490955
],
[
4.497709575660318,
5.860799904487999,
3.4257866489789297
],
[
5.492025654443775,
2.7108857633039998,
7.0548837558345205
],
[
5.254158153174016,
2.39401988148,
3.3814224045472696
],
[
4.725954507575171,
5.656035780663999,
6.960630885444367
],
[
3.5106390804475454,
1.400330951792,
5.2233774674158004
],
[
3.653602106154898,
1.398644688728,
1.4720860447383357
],
[
1.4812301540594297,
0.454792095512,
7.148904012057224
],
[
2.4755462328428868,
3.6047062366959994,
3.3303909239292264
],
[
2.2376787315731272,
3.92157211852,
7.104539767625565
],
[
1.7094750859742833,
0.659556219336,
3.2361380535390727
],
[
0.49415965884665675,
4.9152610482079995,
1.498884635510508
],
[
0.6371226845540097,
4.916947311272,
5.19520340781663
]
] |
[
[
6.032958843201776,
0,
0.0013754688269992127
],
[
-3.867184763760315e-16,
6.315592,
3.867184763760315e-16
],
[
0,
0,
7.4476101949835884
]
] |
[
20,
20,
57,
57,
25,
25,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.162936
| 2.3807
| 0.044376
| 7
| 7
|
[
"Ca",
"La",
"Mn",
"Nb",
"O"
] |
mp-1215893
|
mp-1215893
|
YSc
|
# generated using pymatgen
data_YSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47931956
_cell_length_b 3.47931956
_cell_length_c 5.49815000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999164
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSc
_chemical_formula_sum 'Y1 Sc1'
_cell_volume 57.64158171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_YSc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47931956
_cell_length_b 3.47931956
_cell_length_c 5.49815000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YSc
_chemical_formula_sum 'Y1 Sc1'
_cell_volume 57.64157685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7396599998257642,
1.0043929999758738,
2.749075000000001
]
] |
[
[
3.479319999651527,
0,
9.85611139769514e-16
],
[
-1.7396599998257622,
3.0131789999276215,
2.1304687811823887e-16
],
[
0,
0,
5.49815
]
] |
[
39,
21
] |
[
1,
1,
1
] | 0.051091
| 0
| 0.051091
| 187
| 187
|
[
"Sc",
"Y"
] |
mp-1178509
|
mp-1178509
|
BaSr2I6
|
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73000292
_cell_length_b 13.73000292
_cell_length_c 8.97478986
_cell_angle_alpha 84.79977005
_cell_angle_beta 84.79977005
_cell_angle_gamma 33.46869732
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba2 Sr4 I12'
_cell_volume 928.84332959
_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 0.73377900 0.26622100 0.25000000 1
Ba Ba1 1 0.26622100 0.73377900 0.75000000 1
Sr Sr2 1 0.05385400 0.60302900 0.13460100 1
Sr Sr3 1 0.60302900 0.05385400 0.63460100 1
Sr Sr4 1 0.39697100 0.94614600 0.36539900 1
Sr Sr5 1 0.94614600 0.39697100 0.86539900 1
I I6 1 0.36774600 0.49721300 0.07693500 1
I I7 1 0.49721300 0.36774600 0.57693500 1
I I8 1 0.90827300 0.88040600 0.37630500 1
I I9 1 0.88040600 0.90827300 0.87630500 1
I I10 1 0.32743000 0.23990600 0.35912000 1
I I11 1 0.23990600 0.32743000 0.85912000 1
I I12 1 0.76009400 0.67257000 0.14088000 1
I I13 1 0.67257000 0.76009400 0.64088000 1
I I14 1 0.11959400 0.09172700 0.12369500 1
I I15 1 0.09172700 0.11959400 0.62369500 1
I I16 1 0.50278700 0.63225400 0.42306500 1
I I17 1 0.63225400 0.50278700 0.92306500 1
|
# generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 26.29707599
_cell_length_b 7.90668800
_cell_length_c 8.97478986
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.43087501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr2I6
_chemical_formula_sum 'Ba4 Sr8 I24'
_cell_volume 1857.68665702
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.26622100 0.25000000 1.0
Ba Ba1 1 0.00000000 0.73377900 0.75000000 1.0
Ba Ba2 1 0.50000000 0.76622100 0.25000000 1.0
Ba Ba3 1 0.50000000 0.23377900 0.75000000 1.0
Sr Sr4 1 0.67155850 0.27458750 0.13460100 1.0
Sr Sr5 1 0.67155850 0.72541250 0.63460100 1.0
Sr Sr6 1 0.82844150 0.77458750 0.36539900 1.0
Sr Sr7 1 0.82844150 0.22541250 0.86539900 1.0
Sr Sr8 1 0.17155850 0.77458750 0.13460100 1.0
Sr Sr9 1 0.17155850 0.22541250 0.63460100 1.0
Sr Sr10 1 0.32844150 0.27458750 0.36539900 1.0
Sr Sr11 1 0.32844150 0.72541250 0.86539900 1.0
I I12 1 0.56752050 0.06473350 0.07693500 1.0
I I13 1 0.56752050 0.93526650 0.57693500 1.0
I I14 1 0.60566050 0.48606650 0.37630500 1.0
I I15 1 0.60566050 0.51393350 0.87630500 1.0
I I16 1 0.71633200 0.95623800 0.35912000 1.0
I I17 1 0.71633200 0.04376200 0.85912000 1.0
I I18 1 0.78366800 0.45623800 0.14088000 1.0
I I19 1 0.78366800 0.54376200 0.64088000 1.0
I I20 1 0.89433950 0.98606650 0.12369500 1.0
I I21 1 0.89433950 0.01393350 0.62369500 1.0
I I22 1 0.93247950 0.56473350 0.42306500 1.0
I I23 1 0.93247950 0.43526650 0.92306500 1.0
I I24 1 0.06752050 0.56473350 0.07693500 1.0
I I25 1 0.06752050 0.43526650 0.57693500 1.0
I I26 1 0.10566050 0.98606650 0.37630500 1.0
I I27 1 0.10566050 0.01393350 0.87630500 1.0
I I28 1 0.21633200 0.45623800 0.35912000 1.0
I I29 1 0.21633200 0.54376200 0.85912000 1.0
I I30 1 0.28366800 0.95623800 0.14088000 1.0
I I31 1 0.28366800 0.04376200 0.64088000 1.0
I I32 1 0.39433950 0.48606650 0.12369500 1.0
I I33 1 0.39433950 0.51393350 0.62369500 1.0
I I34 1 0.43247950 0.06473350 0.42306500 1.0
I I35 1 0.43247950 0.93526650 0.92306500 1.0
|
[
[
5.494913149724344,
2.233625749092921,
-1.8738894318048684
],
[
1.8323504009427085,
6.700877247278763,
-1.2161644799250388
],
[
2.972880704663742,
1.202593037814625,
3.6977589838629656
],
[
7.008857719996693,
5.669844536000467,
2.0407797470356828
],
[
0.31840583067036,
3.264658460371216,
8.599169261234408
],
[
4.35438284600331,
7.731909958557059,
6.942190024407124
],
[
3.788206298225017,
0.6873759880258555,
0.6468812416208809
],
[
4.646221422562981,
5.154627486211697,
-0.05458670007396645
],
[
0.8135112504339236,
3.3620981500496465,
2.323065957096541
],
[
0.48021847461796,
7.829349648235486,
1.9797861226294906
],
[
5.66747792370303,
3.2085587160569986,
3.9179165331914367
],
[
4.882471879302507,
7.67581021424284,
3.710452402341465
],
[
2.4447916713645452,
1.2586927821288425,
6.929496605928625
],
[
1.6597856269640237,
5.7259442803146845,
6.722032475078657
],
[
6.847045076049094,
1.1051533481361955,
8.6601628856406
],
[
6.51375230023313,
5.572404846322037,
8.316883051173553
],
[
2.681042128104073,
3.7798755101599864,
10.694535708344059
],
[
3.539057252442037,
8.247127008345826,
9.99306776664921
]
] |
[
[
7.571840162672586,
0,
-2.2766096789492547
],
[
-0.2445766120055337,
8.934502996371684,
-0.8134442327806521
],
[
0,
0,
13.73000292
]
] |
[
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.940223
| 3.6669
| 0.051463
| 15
| 15
|
[
"Ba",
"I",
"Sr"
] |
mp-1080779
|
mp-1080779
|
YZnSn2
|
# generated using pymatgen
data_YZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36765900
_cell_length_b 4.36765900
_cell_length_c 9.91848700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnSn2
_chemical_formula_sum 'Y2 Zn2 Sn4'
_cell_volume 189.20947313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.75031200 1
Y Y1 1 0.50000000 0.00000000 0.24968800 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
Sn Sn6 1 0.00000000 0.50000000 0.31512000 1
Sn Sn7 1 0.50000000 0.00000000 0.68488000 1
|
# generated using pymatgen
data_YZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36765900
_cell_length_b 4.36765900
_cell_length_c 9.91848700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnSn2
_chemical_formula_sum 'Y2 Zn2 Sn4'
_cell_volume 189.20947313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.50000000 0.75031200 1.0
Y Y1 1 0.50000000 0.00000000 0.24968800 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.31512000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.68488000 1.0
|
[
[
-1.3372099035292823e-16,
2.1838295,
7.441959817944
],
[
2.1838295,
0,
2.4765271820560004
],
[
0,
0,
4.9592435
],
[
2.1838295,
2.1838295,
4.9592435
],
[
0,
0,
0
],
[
2.1838295,
2.1838295,
2.6744198070585647e-16
],
[
-1.3372099035292823e-16,
2.1838295,
3.1255136234400003
],
[
2.1838295,
0,
6.792973376560001
]
] |
[
[
4.367659,
0,
2.6744198070585647e-16
],
[
-2.6744198070585647e-16,
4.367659,
2.6744198070585647e-16
],
[
0,
0,
9.918487
]
] |
[
39,
39,
30,
30,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.461562
| 0
| 0.011834
| 129
| 129
|
[
"Sn",
"Y",
"Zn"
] |
mp-1222929
|
mp-1222929
|
LaAlNi4
|
# generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97751731
_cell_length_b 4.97751731
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.45383475
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlNi4
_chemical_formula_sum 'La1 Al1 Ni4'
_cell_volume 88.99402986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.16737000 0.83263000 0.00000000 1
Ni Ni3 1 0.83263000 0.16737000 0.00000000 1
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1
Ni Ni5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaAlNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16783400
_cell_length_b 8.50859601
_cell_length_c 4.04785000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAlNi4
_chemical_formula_sum 'La2 Al2 Ni8'
_cell_volume 177.98805997
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.00000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.33263000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.66737000 0.00000000 1.0
Ni Ni6 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.83263000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.16737000 0.00000000 1.0
Ni Ni10 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.25000000 0.50000000 1.0
|
[
[
-1.3523046595832627e-16,
2.2084811074095647,
1.3413568766100457
],
[
2.023925,
0,
1.2392966364821536e-16
],
[
-2.2519388574176237e-16,
3.677695248924852,
-1.0776352133069547
],
[
-4.526704617489012e-17,
0.7392669658942777,
3.7603489665270464
],
[
2.023925,
2.2084811074095647,
3.830115531610046
],
[
2.023925,
0,
2.488758655
]
] |
[
[
4.04785,
0,
2.478593272964307e-16
],
[
-2.7046093191665254e-16,
4.416962214819129,
-2.294803556779908
],
[
0,
0,
4.97751731
]
] |
[
57,
13,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.465587
| 0
| 0
| 65
| 65
|
[
"Al",
"La",
"Ni"
] |
mp-1222152
|
mp-1222152
|
Mg2ZnSb2
|
# generated using pymatgen
data_Mg2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48990543
_cell_length_b 4.48990543
_cell_length_c 7.24735600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnSb2
_chemical_formula_sum 'Mg2 Zn1 Sb2'
_cell_volume 126.52741953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37330400 1
Mg Mg1 1 0.33333300 0.66666700 0.00677600 1
Zn Zn2 1 0.66666700 0.33333300 0.62680700 1
Sb Sb3 1 0.66666700 0.33333300 0.22513800 1
Sb Sb4 1 0.00000000 0.00000000 0.76797500 1
|
# generated using pymatgen
data_Mg2ZnSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48990543
_cell_length_b 4.48990543
_cell_length_c 7.24735600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnSb2
_chemical_formula_sum 'Mg2 Zn1 Sb2'
_cell_volume 126.52740877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37330400 1.0
Mg Mg1 1 0.33333333 0.66666667 0.00677600 1.0
Zn Zn2 1 0.66666667 0.33333333 0.62680700 1.0
Sb Sb3 1 0.66666667 0.33333333 0.22513800 1.0
Sb Sb4 1 0.00000000 0.00000000 0.76797500 1.0
|
[
[
0,
0,
4.5418890157759995
],
[
2.2449529993539117,
1.2961239995992906,
7.198247915744001
],
[
-4.350241278556058e-16,
2.592247999198581,
2.7046625277080008
],
[
-4.350241278556058e-16,
2.592247999198581,
5.615700764872
],
[
0,
0,
1.6815677759000003
]
] |
[
[
4.489905998707823,
0,
1.2718868541231085e-15
],
[
-2.2449529993539126,
3.888371998797872,
2.7492741566619105e-16
],
[
0,
0,
7.247356
]
] |
[
12,
12,
30,
51,
51
] |
[
1,
1,
1
] | -0.317221
| 0
| 0.008683
| 156
| 156
|
[
"Mg",
"Sb",
"Zn"
] |
mp-4505
|
mp-4505
|
La3AlN
|
# generated using pymatgen
data_La3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10099700
_cell_length_b 5.10099700
_cell_length_c 5.10099700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3AlN
_chemical_formula_sum 'La3 Al1 N1'
_cell_volume 132.72881112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1
La La1 1 0.50000000 0.00000000 0.50000000 1
La La2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10099700
_cell_length_b 5.10099700
_cell_length_c 5.10099700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3AlN
_chemical_formula_sum 'La3 Al1 N1'
_cell_volume 132.72881112
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.00000000 1.0
La La1 1 0.50000000 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.5504985,
2.5504985,
3.123459824255125e-16
],
[
2.5504985,
0,
2.5504985
],
[
-1.5617299121275626e-16,
2.5504985,
2.5504985
],
[
0,
0,
0
],
[
2.5504985,
2.5504985,
2.5504985000000002
]
] |
[
[
5.100997,
0,
3.123459824255125e-16
],
[
-3.123459824255125e-16,
5.100997,
3.123459824255125e-16
],
[
0,
0,
5.100997
]
] |
[
57,
57,
57,
13,
7
] |
[
1,
1,
1
] | -0.83443
| 0
| 0
| 221
| 221
|
[
"La",
"Al",
"N"
] |
mp-1178115
|
mp-1178115
|
LaAl3O6
|
# generated using pymatgen
data_LaAl3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05859762
_cell_length_b 7.05859762
_cell_length_c 6.24900861
_cell_angle_alpha 68.14826608
_cell_angle_beta 68.14826608
_cell_angle_gamma 79.08154620
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3O6
_chemical_formula_sum 'La2 Al6 O12'
_cell_volume 267.74772515
_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 0.81442600 0.18557400 0.25000000 1
La La1 1 0.18557400 0.81442600 0.75000000 1
Al Al2 1 0.19247200 0.80752800 0.25000000 1
Al Al3 1 0.76392000 0.64512400 0.32264900 1
Al Al4 1 0.35487600 0.23608000 0.17735100 1
Al Al5 1 0.64512400 0.76392000 0.82264900 1
Al Al6 1 0.23608000 0.35487600 0.67735100 1
Al Al7 1 0.80752800 0.19247200 0.75000000 1
O O8 1 0.18322200 0.61353200 0.52253800 1
O O9 1 0.19168900 0.02761400 0.32063400 1
O O10 1 0.39795200 0.25613500 0.43827900 1
O O11 1 0.97238600 0.80831100 0.17936600 1
O O12 1 0.38646800 0.81677800 0.97746200 1
O O13 1 0.25613500 0.39795200 0.93827900 1
O O14 1 0.74386500 0.60204800 0.06172100 1
O O15 1 0.61353200 0.18322200 0.02253800 1
O O16 1 0.02761400 0.19168900 0.82063400 1
O O17 1 0.60204800 0.74386500 0.56172100 1
O O18 1 0.80831100 0.97238600 0.67936600 1
O O19 1 0.81677800 0.38646800 0.47746200 1
|
# generated using pymatgen
data_LaAl3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88678200
_cell_length_b 8.98739000
_cell_length_c 6.24900861
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.85862114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3O6
_chemical_formula_sum 'La4 Al12 O24'
_cell_volume 535.49545078
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.18557400 0.75000000 1.0
La La1 1 0.00000000 0.81442600 0.25000000 1.0
La La2 1 0.50000000 0.68557400 0.75000000 1.0
La La3 1 0.50000000 0.31442600 0.25000000 1.0
Al Al4 1 0.00000000 0.80752800 0.75000000 1.0
Al Al5 1 0.20452200 0.44060200 0.67735100 1.0
Al Al6 1 0.79547800 0.44060200 0.82264900 1.0
Al Al7 1 0.20452200 0.55939800 0.17735100 1.0
Al Al8 1 0.79547800 0.55939800 0.32264900 1.0
Al Al9 1 0.00000000 0.19247200 0.25000000 1.0
Al Al10 1 0.50000000 0.30752800 0.75000000 1.0
Al Al11 1 0.70452200 0.94060200 0.67735100 1.0
Al Al12 1 0.29547800 0.94060200 0.82264900 1.0
Al Al13 1 0.70452200 0.05939800 0.17735100 1.0
Al Al14 1 0.29547800 0.05939800 0.32264900 1.0
Al Al15 1 0.50000000 0.69247200 0.25000000 1.0
O O16 1 0.89837700 0.71515500 0.47746200 1.0
O O17 1 0.60965150 0.41796250 0.67936600 1.0
O O18 1 0.82704350 0.42909150 0.56172100 1.0
O O19 1 0.39034850 0.41796250 0.82063400 1.0
O O20 1 0.10162300 0.71515500 0.02253800 1.0
O O21 1 0.82704350 0.57090850 0.06172100 1.0
O O22 1 0.17295650 0.42909150 0.93827900 1.0
O O23 1 0.89837700 0.28484500 0.97746200 1.0
O O24 1 0.60965150 0.58203750 0.17936600 1.0
O O25 1 0.17295650 0.57090850 0.43827900 1.0
O O26 1 0.39034850 0.58203750 0.32063400 1.0
O O27 1 0.10162300 0.28484500 0.52253800 1.0
O O28 1 0.39837700 0.21515500 0.47746200 1.0
O O29 1 0.10965150 0.91796250 0.67936600 1.0
O O30 1 0.32704350 0.92909150 0.56172100 1.0
O O31 1 0.89034850 0.91796250 0.82063400 1.0
O O32 1 0.60162300 0.21515500 0.02253800 1.0
O O33 1 0.32704350 0.07090850 0.06172100 1.0
O O34 1 0.67295650 0.92909150 0.93827900 1.0
O O35 1 0.39837700 0.78484500 0.97746200 1.0
O O36 1 0.10965150 0.08203750 0.17936600 1.0
O O37 1 0.67295650 0.07090850 0.43827900 1.0
O O38 1 0.89034850 0.08203750 0.32063400 1.0
O O39 1 0.60162300 0.78484500 0.52253800 1.0
|
[
[
6.218696340041692,
5.326349269594467,
4.143203331446423
],
[
1.875800041136723,
1.2136546958910002,
6.57829402123626
],
[
4.791636429761516,
1.2587676432449186,
7.701785681532346
],
[
4.742903352510369,
2.3208904472556204,
3.716319578518074
],
[
6.524176941772995,
4.996039829313658,
7.488431976690642
],
[
1.5703194394054185,
1.5439641361718088,
3.233065375992039
],
[
3.351593028668046,
4.219113518229847,
7.005177774164608
],
[
3.302859951416898,
5.281236322240549,
3.0197116711503345
],
[
3.6560306794964936,
2.5275022525332376,
7.39254543091689
],
[
6.171453638139933,
6.3594082959825515,
8.585753810024931
],
[
4.964774043642532,
4.864880049785847,
6.550665345937518
],
[
5.199518335717123,
1.2536468201399438,
2.3599286657509984
],
[
0.5511196986297744,
1.1982726065641789,
4.62806140241354
],
[
1.7393689473076976,
3.9373963074125946,
6.199128479872585
],
[
6.3551274338707175,
2.6026076580728725,
4.522368872810096
],
[
7.54337668254864,
5.3417313589212885,
6.093435950269142
],
[
2.8949780454612912,
5.286357145345524,
8.361568686931685
],
[
3.1297223375358825,
1.67512391569962,
4.170832006745163
],
[
1.9230427430384827,
0.18059566950291586,
2.135743542657751
],
[
4.438465701681922,
4.012501712952229,
3.328951921765793
]
] |
[
[
5.800018155650199,
0,
2.32591874363276
],
[
2.2944782255282163,
6.540003965485467,
1.336980989049922
],
[
0,
0,
7.05859762
]
] |
[
57,
57,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.514137
| 4.2199
| 0.060236
| 15
| 15
|
[
"Al",
"La",
"O"
] |
mp-19419
|
mp-19419
|
LiFeO2
|
# generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05234447
_cell_length_b 5.05234447
_cell_length_c 5.05234518
_cell_angle_alpha 33.15939680
_cell_angle_beta 33.15939680
_cell_angle_gamma 33.15938813
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li1 Fe1 O2'
_cell_volume 34.34522125
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.24042000 0.24042000 0.24042000 1
O O3 1 0.75958000 0.75958000 0.75958000 1
|
# generated using pymatgen
data_LiFeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88336047
_cell_length_b 2.88336047
_cell_length_c 14.31063862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFeO2
_chemical_formula_sum 'Li3 Fe3 O6'
_cell_volume 103.03565275
_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
Fe Fe3 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe4 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.33333333 0.66666667 0.90708667 1.0
O O7 1 0.00000000 0.00000000 0.75958000 1.0
O O8 1 0.00000000 0.00000000 0.24042000 1.0
O O9 1 0.66666667 0.33333333 0.09291333 1.0
O O10 1 0.66666667 0.33333333 0.57375333 1.0
O O11 1 0.33333333 0.66666667 0.42624667 1.0
|
[
[
0,
0,
0
],
[
2.0113716603431575,
1.2299480422475368,
3.3489367889108963
],
[
0.9671479491594039,
0.5914082166343057,
1.8039086328775154
],
[
3.0555953715269113,
1.8684878678607686,
4.893964944944278
]
] |
[
[
2.7634813854898552,
0,
0.8227641989108966
],
[
1.2592619351964598,
2.459896084495074,
0.8227641989108966
],
[
0,
0,
5.05234518
]
] |
[
3,
26,
8,
8
] |
[
1,
1,
1
] | -1.870041
| 1.7063
| 0.074899
| 166
| 166
|
[
"Li",
"Fe",
"O"
] |
mp-643384
|
mp-643384
|
BaHIO
|
# generated using pymatgen
data_BaHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55922100
_cell_length_b 8.13528700
_cell_length_c 11.22344500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHIO
_chemical_formula_sum 'Ba4 H4 I4 O4'
_cell_volume 416.28398736
_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 0.25000000 0.68928000 0.41895800 1
Ba Ba1 1 0.25000000 0.18928000 0.08104200 1
Ba Ba2 1 0.75000000 0.31072000 0.58104200 1
Ba Ba3 1 0.75000000 0.81072000 0.91895800 1
H H4 1 0.25000000 0.78974500 0.09983600 1
H H5 1 0.25000000 0.28974500 0.40016400 1
H H6 1 0.75000000 0.21025500 0.90016400 1
H H7 1 0.75000000 0.71025500 0.59983600 1
I I8 1 0.75000000 0.52885500 0.18122700 1
I I9 1 0.75000000 0.02885500 0.31877300 1
I I10 1 0.25000000 0.47114500 0.81877300 1
I I11 1 0.25000000 0.97114500 0.68122700 1
O O12 1 0.25000000 0.86906600 0.03430000 1
O O13 1 0.25000000 0.36906600 0.46570000 1
O O14 1 0.75000000 0.13093400 0.96570000 1
O O15 1 0.75000000 0.63093400 0.53430000 1
|
# generated using pymatgen
data_BaHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55922100
_cell_length_b 8.13528700
_cell_length_c 11.22344500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHIO
_chemical_formula_sum 'Ba4 H4 I4 O4'
_cell_volume 416.28398736
_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 0.25000000 0.18928000 0.91895800 1.0
Ba Ba1 1 0.25000000 0.68928000 0.58104200 1.0
Ba Ba2 1 0.75000000 0.81072000 0.08104200 1.0
Ba Ba3 1 0.75000000 0.31072000 0.41895800 1.0
H H4 1 0.25000000 0.28974500 0.59983600 1.0
H H5 1 0.25000000 0.78974500 0.90016400 1.0
H H6 1 0.75000000 0.71025500 0.40016400 1.0
H H7 1 0.75000000 0.21025500 0.09983600 1.0
I I8 1 0.75000000 0.02885500 0.68122700 1.0
I I9 1 0.75000000 0.52885500 0.81877300 1.0
I I10 1 0.25000000 0.97114500 0.31877300 1.0
I I11 1 0.25000000 0.47114500 0.18122700 1.0
O O12 1 0.25000000 0.36906600 0.53430000 1.0
O O13 1 0.25000000 0.86906600 0.96570000 1.0
O O14 1 0.75000000 0.63093400 0.46570000 1.0
O O15 1 0.75000000 0.13093400 0.03430000 1.0
|
[
[
1.1398052499999995,
5.60749062336,
4.70215207031
],
[
1.13980525,
1.53984712336,
0.9095704296900002
],
[
3.4194157499999998,
2.52779637664,
6.5212929296899995
],
[
3.4194157499999993,
6.5954398766399995,
10.31387457031
],
[
1.1398052499999995,
6.424802231815,
1.1205038550200004
],
[
1.1398052499999998,
2.357158731815,
4.49121864498
],
[
3.4194157499999998,
1.710484768185,
10.102941144979999
],
[
3.4194157499999993,
5.778128268185,
6.732226355020001
],
[
3.4194157499999993,
4.302387206384999,
2.0339912670150007
],
[
3.4194157499999998,
0.234743706385,
3.5777312329849997
],
[
1.1398052499999998,
3.8328997936149998,
9.189453732985
],
[
1.1398052499999995,
7.900543293615001,
7.645713767015001
],
[
1.1398052499999995,
7.070101331942,
0.38496416350000046
],
[
1.1398052499999998,
3.002457831942,
5.2267583365000005
],
[
3.4194157499999998,
1.0651856680579999,
10.8384808365
],
[
3.4194157499999993,
5.132829168058,
5.9966866635
]
] |
[
[
4.559221,
0,
2.791717702127697e-16
],
[
-4.981426592347537e-16,
8.135287,
4.981426592347537e-16
],
[
0,
0,
11.223445
]
] |
[
56,
56,
56,
56,
1,
1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.130027
| 3.941
| 0
| 62
| 62
|
[
"Ba",
"H",
"I",
"O"
] |
mp-20262
|
mp-20262
|
Pu3Pb
|
# generated using pymatgen
data_Pu3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79159500
_cell_length_b 4.79159500
_cell_length_c 4.79159500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu3Pb
_chemical_formula_sum 'Pu3 Pb1'
_cell_volume 110.01206308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.00000000 1
Pu Pu1 1 0.50000000 0.00000000 0.50000000 1
Pu Pu2 1 0.00000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pu3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79159500
_cell_length_b 4.79159500
_cell_length_c 4.79159500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu3Pb
_chemical_formula_sum 'Pu3 Pb1'
_cell_volume 110.01206308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.50000000 0.00000000 0.50000000 1.0
Pu Pu2 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.3957975,
2.3957975,
2.934005739780231e-16
],
[
2.3957975,
0,
2.3957975
],
[
-1.4670028698901155e-16,
2.3957975,
2.3957975
],
[
0,
0,
0
]
] |
[
[
4.791595,
0,
2.934005739780231e-16
],
[
-2.934005739780231e-16,
4.791595,
2.934005739780231e-16
],
[
0,
0,
4.791595
]
] |
[
94,
94,
94,
82
] |
[
1,
1,
1
] | -0.122081
| 0
| 0
| 221
| 221
|
[
"Pb",
"Pu"
] |
mp-1225613
|
mp-1225613
|
EuInGe
|
# generated using pymatgen
data_EuInGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00878700
_cell_length_b 4.88827900
_cell_length_c 16.20858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuInGe
_chemical_formula_sum 'Eu4 In4 Ge4'
_cell_volume 317.62459423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75426600 0.48046100 0.89257200 1
Eu Eu1 1 0.74573400 0.98046100 0.60742800 1
Eu Eu2 1 0.25426600 0.51953900 0.10742800 1
Eu Eu3 1 0.24573400 0.01953900 0.39257200 1
In In4 1 0.84963800 0.99912900 0.20956800 1
In In5 1 0.65036200 0.49912900 0.29043200 1
In In6 1 0.34963800 0.00087100 0.79043200 1
In In7 1 0.15036200 0.50087100 0.70956800 1
Ge Ge8 1 0.74955600 0.07162900 0.04334100 1
Ge Ge9 1 0.75044400 0.57162900 0.45665900 1
Ge Ge10 1 0.24955600 0.92837100 0.95665900 1
Ge Ge11 1 0.25044400 0.42837100 0.54334100 1
|
# generated using pymatgen
data_EuInGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00878700
_cell_length_b 4.88827900
_cell_length_c 16.20858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuInGe
_chemical_formula_sum 'Eu4 In4 Ge4'
_cell_volume 317.62459423
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50426600 0.23046100 0.89257200 1.0
Eu Eu1 1 0.49573400 0.73046100 0.60742800 1.0
Eu Eu2 1 0.00426600 0.26953900 0.10742800 1.0
Eu Eu3 1 0.99573400 0.76953900 0.39257200 1.0
In In4 1 0.59963800 0.74912900 0.20956800 1.0
In In5 1 0.40036200 0.24912900 0.29043200 1.0
In In6 1 0.09963800 0.75087100 0.79043200 1.0
In In7 1 0.90036200 0.25087100 0.70956800 1.0
Ge Ge8 1 0.49955600 0.82162900 0.04334100 1.0
Ge Ge9 1 0.50044400 0.32162900 0.45665900 1.0
Ge Ge10 1 0.99955600 0.67837100 0.95665900 1.0
Ge Ge11 1 0.00044400 0.17837100 0.54334100 1.0
|
[
[
3.023691735342,
2.348627416619,
14.467330915764002
],
[
2.9894887646579993,
4.792766916619,
9.845549584236
],
[
1.0192982353419997,
2.5396515833809996,
1.7412560842360003
],
[
0.985095264658,
0.09551208338100001,
6.363037415764
],
[
3.4060177691059996,
4.884021308991,
3.396801160416001
],
[
2.6071627308939997,
2.4398818089909997,
4.707492339584001
],
[
1.401624269106,
0.004257691009,
12.811785839584001
],
[
0.6027692308939998,
2.4483971910089997,
11.501094660416001
],
[
3.0048103485719997,
0.35014253649099997,
0.7024963691670002
],
[
3.008370151428,
2.7942820364910004,
7.401797130833001
],
[
1.0004168485719998,
4.538136463509,
15.506090630833002
],
[
1.0039766514279997,
2.093996963509,
8.806789869167
]
] |
[
[
4.008787,
0,
2.45467408400676e-16
],
[
-2.9932076153446123e-16,
4.888279,
2.9932076153446123e-16
],
[
0,
0,
16.208587
]
] |
[
63,
63,
63,
63,
49,
49,
49,
49,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.474018
| 0
| 0.037758
| 19
| 19
|
[
"Eu",
"Ge",
"In"
] |
mp-778828
|
mp-778828
|
Mn3O5F
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54121602
_cell_length_b 4.54121602
_cell_length_c 9.00405169
_cell_angle_alpha 89.64699227
_cell_angle_beta 89.64699227
_cell_angle_gamma 88.25421871
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn6 O10 F2'
_cell_volume 185.59431669
_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 0.99383700 0.99383700 0.84019300 1
Mn Mn1 1 0.00616300 0.00616300 0.15980700 1
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1
Mn Mn3 1 0.52310400 0.52310400 0.66747300 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
Mn Mn5 1 0.47689600 0.47689600 0.33252700 1
O O6 1 0.80643500 0.80643500 0.00127600 1
O O7 1 0.81145800 0.81145800 0.67032800 1
O O8 1 0.69882600 0.30914900 0.83388500 1
O O9 1 0.69085100 0.30117400 0.16611500 1
O O10 1 0.69247100 0.30752900 0.50000000 1
O O11 1 0.30914900 0.69882600 0.83388500 1
O O12 1 0.30117400 0.69085100 0.16611500 1
O O13 1 0.30752900 0.69247100 0.50000000 1
O O14 1 0.19356500 0.19356500 0.99872400 1
O O15 1 0.18854200 0.18854200 0.32967200 1
F F16 1 0.78999700 0.78999700 0.32273800 1
F F17 1 0.21000300 0.21000300 0.67726200 1
|
# generated using pymatgen
data_Mn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51934200
_cell_length_b 6.32366600
_cell_length_c 9.00405169
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.49179623
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O5F
_chemical_formula_sum 'Mn12 O20 F4'
_cell_volume 371.18863330
_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
Mn Mn0 1 0.00616300 0.00000000 0.84019300 1.0
Mn Mn1 1 0.99383700 0.00000000 0.15980700 1.0
Mn Mn2 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.47689600 0.00000000 0.66747300 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.52310400 0.00000000 0.33252700 1.0
Mn Mn6 1 0.50616300 0.50000000 0.84019300 1.0
Mn Mn7 1 0.49383700 0.50000000 0.15980700 1.0
Mn Mn8 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.97689600 0.50000000 0.66747300 1.0
Mn Mn10 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.02310400 0.50000000 0.33252700 1.0
O O12 1 0.19356500 0.00000000 0.00127600 1.0
O O13 1 0.18854200 0.00000000 0.67032800 1.0
O O14 1 0.49601250 0.80516150 0.83388500 1.0
O O15 1 0.50398750 0.80516150 0.16611500 1.0
O O16 1 0.50000000 0.80752900 0.50000000 1.0
O O17 1 0.49601250 0.19483850 0.83388500 1.0
O O18 1 0.50398750 0.19483850 0.16611500 1.0
O O19 1 0.50000000 0.19247100 0.50000000 1.0
O O20 1 0.80643500 0.00000000 0.99872400 1.0
O O21 1 0.81145800 0.00000000 0.32967200 1.0
O O22 1 0.69356500 0.50000000 0.00127600 1.0
O O23 1 0.68854200 0.50000000 0.67032800 1.0
O O24 1 0.99601250 0.30516150 0.83388500 1.0
O O25 1 0.00398750 0.30516150 0.16611500 1.0
O O26 1 0.00000000 0.30752900 0.50000000 1.0
O O27 1 0.99601250 0.69483850 0.83388500 1.0
O O28 1 0.00398750 0.69483850 0.16611500 1.0
O O29 1 0.00000000 0.69247100 0.50000000 1.0
O O30 1 0.30643500 0.50000000 0.99872400 1.0
O O31 1 0.31145800 0.50000000 0.32967200 1.0
F F32 1 0.21000300 0.00000000 0.32273800 1.0
F F33 1 0.78999700 0.00000000 0.67726200 1.0
F F34 1 0.71000300 0.50000000 0.32273800 1.0
F F35 1 0.28999700 0.50000000 0.67726200 1.0
|
[
[
0.028838574215135082,
0.027974023978545086,
1.4392553566316
],
[
4.650469265333046,
4.511053069733114,
7.620754179834342
],
[
0,
0,
4.502025845
],
[
2.2315431914491697,
2.164643864882715,
3.020776369468852
],
[
2.339653919774091,
2.2695135468558294,
9.03203061323297
],
[
2.4477646480990125,
2.3743832288289437,
6.03923316699709
],
[
0.9057502219621437,
0.8785967793942977,
9.00339400059474
],
[
0.8822460586840932,
0.8557972463025835,
2.9789341330340613
],
[
3.1788597074856737,
1.367036945921516,
1.5234638378045389
],
[
3.2161771875060703,
1.4032356869938656,
7.536545698661404
],
[
3.1870944590676036,
1.395882463102053,
4.530004768232971
],
[
1.4631306520421115,
3.135791406717793,
1.5234638378045389
],
[
1.5004481320625078,
3.1719901477901433,
7.536545698661404
],
[
1.492213380480579,
3.1431446306096062,
4.530004768232971
],
[
3.773557617586038,
3.6604303143173618,
0.05661553587120191
],
[
3.7970617808640883,
3.683229847409075,
6.081075403431881
],
[
0.9826686842286371,
0.9532093067607297,
6.109853371304168
],
[
3.6966391553195455,
3.58581778695093,
2.9501561651617743
]
] |
[
[
4.541129828595452,
0,
0.027978923232970673
],
[
0.13817801095273033,
4.539027093711659,
0.02797892323297068
],
[
0,
0,
9.00405169
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.946627
| 0
| 0.052952
| 12
| 12
|
[
"F",
"Mn",
"O"
] |
mp-23714
|
mp-23714
|
SrH2
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86119200
_cell_length_b 6.36503300
_cell_length_c 7.30165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr4 H8'
_cell_volume 179.44991099
_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 0.25000000 0.76080400 0.38925500 1
Sr Sr1 1 0.75000000 0.23919600 0.61074500 1
Sr Sr2 1 0.25000000 0.26080400 0.11074500 1
Sr Sr3 1 0.75000000 0.73919600 0.88925500 1
H H4 1 0.25000000 0.52635100 0.67822100 1
H H5 1 0.75000000 0.47364900 0.32177900 1
H H6 1 0.25000000 0.02635100 0.82177900 1
H H7 1 0.75000000 0.97364900 0.17822100 1
H H8 1 0.75000000 0.35514800 0.92757800 1
H H9 1 0.25000000 0.64485200 0.07242200 1
H H10 1 0.75000000 0.85514800 0.57242200 1
H H11 1 0.25000000 0.14485200 0.42757800 1
|
# generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86119200
_cell_length_b 6.36503300
_cell_length_c 7.30165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2
_chemical_formula_sum 'Sr4 H8'
_cell_volume 179.44991099
_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 0.25000000 0.76080400 0.61074500 1.0
Sr Sr1 1 0.75000000 0.23919600 0.38925500 1.0
Sr Sr2 1 0.25000000 0.26080400 0.88925500 1.0
Sr Sr3 1 0.75000000 0.73919600 0.11074500 1.0
H H4 1 0.25000000 0.52635100 0.32177900 1.0
H H5 1 0.75000000 0.47364900 0.67822100 1.0
H H6 1 0.25000000 0.02635100 0.17822100 1.0
H H7 1 0.75000000 0.97364900 0.82177900 1.0
H H8 1 0.75000000 0.35514800 0.07242200 1.0
H H9 1 0.25000000 0.64485200 0.92757800 1.0
H H10 1 0.75000000 0.85514800 0.42757800 1.0
H H11 1 0.25000000 0.14485200 0.57242200 1.0
|
[
[
0.9652979999999997,
4.842542566532001,
2.8422049385150006
],
[
2.895894,
1.522490433468,
4.459448061485
],
[
0.9652979999999999,
1.660026066532,
0.8086215614850001
],
[
2.8958939999999997,
4.705006933468,
6.4930314385150005
],
[
0.9652979999999998,
3.3502414845830004,
4.952134399313
],
[
2.895894,
3.014791515417,
2.3495186006870004
],
[
0.965298,
0.167724984583,
6.000345100687
],
[
2.8958939999999997,
6.197308015417001,
1.3013078993130005
],
[
2.895894,
2.260528739884,
6.772852686434001
],
[
0.9652979999999998,
4.104504260116,
0.5288003135660003
],
[
2.8958939999999997,
5.443045239884,
4.179626813566
],
[
0.9652979999999999,
0.9219877601160001,
3.122026186434
]
] |
[
[
3.861192,
0,
2.3642982118466833e-16
],
[
-3.8974586449586377e-16,
6.365033,
3.8974586449586377e-16
],
[
0,
0,
7.301653
]
] |
[
38,
38,
38,
38,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.65263
| 3.2355
| 0
| 62
| 62
|
[
"Sr",
"H"
] |
mp-19005
|
mp-19005
|
Y6WO12
|
# generated using pymatgen
data_Y6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50970903
_cell_length_b 6.50970903
_cell_length_c 6.50970905
_cell_angle_alpha 98.68717353
_cell_angle_beta 98.68717353
_cell_angle_gamma 98.68717919
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6WO12
_chemical_formula_sum 'Y6 W1 O12'
_cell_volume 265.26385555
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31602400 0.14387100 0.61048800 1
Y Y1 1 0.38951200 0.68397600 0.85612900 1
Y Y2 1 0.85612900 0.38951200 0.68397600 1
Y Y3 1 0.68397600 0.85612900 0.38951200 1
Y Y4 1 0.61048800 0.31602400 0.14387100 1
Y Y5 1 0.14387100 0.61048800 0.31602400 1
W W6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.17709900 0.43128700 0.59154700 1
O O8 1 0.59154700 0.17709900 0.43128700 1
O O9 1 0.43128700 0.59154700 0.17709900 1
O O10 1 0.82290100 0.56871300 0.40845300 1
O O11 1 0.40845300 0.82290100 0.56871300 1
O O12 1 0.56871300 0.40845300 0.82290100 1
O O13 1 0.92275700 0.03429500 0.70412200 1
O O14 1 0.96570500 0.29587800 0.07724300 1
O O15 1 0.29587800 0.07724300 0.96570500 1
O O16 1 0.07724300 0.96570500 0.29587800 1
O O17 1 0.03429500 0.70412200 0.92275700 1
O O18 1 0.70412200 0.92275700 0.03429500 1
|
# generated using pymatgen
data_Y6WO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87692380
_cell_length_b 9.87692380
_cell_length_c 9.41944468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6WO12
_chemical_formula_sum 'Y18 W3 O36'
_cell_volume 795.79157795
_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
Y Y0 1 0.95922967 0.74630633 0.35679433 1.0
Y Y1 1 0.74630633 0.78707667 0.64320567 1.0
Y Y2 1 0.21292333 0.95922967 0.64320567 1.0
Y Y3 1 0.04077033 0.25369367 0.64320567 1.0
Y Y4 1 0.25369367 0.21292333 0.35679433 1.0
Y Y5 1 0.78707667 0.04077033 0.35679433 1.0
Y Y6 1 0.62589633 0.07963967 0.69012767 1.0
Y Y7 1 0.41297300 0.12041000 0.97653900 1.0
Y Y8 1 0.87959000 0.29256300 0.97653900 1.0
Y Y9 1 0.70743700 0.58702700 0.97653900 1.0
Y Y10 1 0.92036033 0.54625667 0.69012767 1.0
Y Y11 1 0.45374333 0.37410367 0.69012767 1.0
Y Y12 1 0.29256300 0.41297300 0.02346100 1.0
Y Y13 1 0.07963967 0.45374333 0.30987233 1.0
Y Y14 1 0.54625667 0.62589633 0.30987233 1.0
Y Y15 1 0.37410367 0.92036033 0.30987233 1.0
Y Y16 1 0.58702700 0.87959000 0.02346100 1.0
Y Y17 1 0.12041000 0.70743700 0.02346100 1.0
W W18 1 0.00000000 0.00000000 0.00000000 1.0
W W19 1 0.66666667 0.33333333 0.33333333 1.0
W W20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.77712133 0.80843067 0.39997767 1.0
O O22 1 0.19156933 0.96869067 0.39997767 1.0
O O23 1 0.03130933 0.22287867 0.39997767 1.0
O O24 1 0.22287867 0.19156933 0.60002233 1.0
O O25 1 0.80843067 0.03130933 0.60002233 1.0
O O26 1 0.96869067 0.77712133 0.60002233 1.0
O O27 1 0.36903233 0.84960267 0.55372467 1.0
O O28 1 0.51942967 0.36903233 0.44627533 1.0
O O29 1 0.84960267 0.48057033 0.44627533 1.0
O O30 1 0.63096767 0.15039733 0.44627533 1.0
O O31 1 0.48057033 0.63096767 0.55372467 1.0
O O32 1 0.15039733 0.51942967 0.55372467 1.0
O O33 1 0.44378800 0.14176400 0.73331100 1.0
O O34 1 0.85823600 0.30202400 0.73331100 1.0
O O35 1 0.69797600 0.55621200 0.73331100 1.0
O O36 1 0.88954533 0.52490267 0.93335567 1.0
O O37 1 0.47509733 0.36464267 0.93335567 1.0
O O38 1 0.63535733 0.11045467 0.93335567 1.0
O O39 1 0.03569900 0.18293600 0.88705800 1.0
O O40 1 0.18609633 0.70236567 0.77960867 1.0
O O41 1 0.51626933 0.81390367 0.77960867 1.0
O O42 1 0.29763433 0.48373067 0.77960867 1.0
O O43 1 0.14723700 0.96430100 0.88705800 1.0
O O44 1 0.81706400 0.85276300 0.88705800 1.0
O O45 1 0.11045467 0.47509733 0.06664433 1.0
O O46 1 0.52490267 0.63535733 0.06664433 1.0
O O47 1 0.36464267 0.88954533 0.06664433 1.0
O O48 1 0.55621200 0.85823600 0.26668900 1.0
O O49 1 0.14176400 0.69797600 0.26668900 1.0
O O50 1 0.30202400 0.44378800 0.26668900 1.0
O O51 1 0.70236567 0.51626933 0.22039133 1.0
O O52 1 0.85276300 0.03569900 0.11294200 1.0
O O53 1 0.18293600 0.14723700 0.11294200 1.0
O O54 1 0.96430100 0.81706400 0.11294200 1.0
O O55 1 0.81390367 0.29763433 0.22039133 1.0
O O56 1 0.48373067 0.18609633 0.22039133 1.0
|
[
[
4.7261545930173545,
4.331186969399372,
1.0213425475704156
],
[
1.3346976269812667,
3.8658339920913662,
0.02559009032660851
],
[
3.7637945820754073,
0.9110439554523214,
1.3155208869772697
],
[
0.5640094528363433,
2.0011799110165667,
3.5219197420941724
],
[
3.95546641887243,
2.4665328883245734,
4.51767219933798
],
[
1.5263694637782894,
5.421322924963619,
3.227741402687318
],
[
0,
0,
0
],
[
2.71757442417008,
5.210911038261157,
1.290642769630948
],
[
4.827767797709584,
2.586474249406531,
2.491460120889625
],
[
1.9773075016480626,
3.6012993656619905,
4.396073629449093
],
[
2.5725896216836173,
1.1214558421547824,
3.2526195200336403
],
[
0.4623962481441127,
3.7458926310094083,
2.0518021687749632
],
[
3.312856544205635,
2.731067514753949,
0.14718866021549487
],
[
6.125905855728785,
0.4891310149439681,
0.9006288363967516
],
[
4.491781576138277,
0.21716852216386442,
5.280850735137553
],
[
5.131843202443782,
4.458758832572232,
-1.3763349976341073
],
[
-0.8357418098750882,
5.843235865471971,
3.642633453267837
],
[
0.7983824697154215,
6.1151983582520755,
-0.737588445472965
],
[
0.15832084340991637,
1.8736080478437072,
5.9195972872986955
]
] |
[
[
6.435027850752095,
0,
-0.9832233801677056
],
[
-1.144863804898398,
6.33236688041594,
-0.9832233801677056
],
[
0,
0,
6.50970905
]
] |
[
39,
39,
39,
39,
39,
39,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.669244
| 3.4709
| 0
| 148
| 148
|
[
"Y",
"W",
"O"
] |
mp-1079542
|
mp-1079542
|
CoNiAs
|
# generated using pymatgen
data_CoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09603287
_cell_length_b 6.09603287
_cell_length_c 3.40448300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998772
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiAs
_chemical_formula_sum 'Co3 Ni3 As3'
_cell_volume 109.56616359
_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
Co Co0 1 0.39096400 0.39096400 0.50000000 1
Co Co1 1 0.60903600 0.00000000 0.50000000 1
Co Co2 1 0.00000000 0.60903600 0.50000000 1
Ni Ni3 1 0.73837400 0.73837400 0.00000000 1
Ni Ni4 1 0.26162600 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.26162600 0.00000000 1
As As6 1 0.66666700 0.33333300 0.00000000 1
As As7 1 0.33333300 0.66666700 0.00000000 1
As As8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CoNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09603287
_cell_length_b 6.09603287
_cell_length_c 3.40448300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiAs
_chemical_formula_sum 'Co3 Ni3 As3'
_cell_volume 109.56615008
_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
Co Co0 1 0.39096400 0.39096400 0.50000000 1.0
Co Co1 1 0.60903600 0.00000000 0.50000000 1.0
Co Co2 1 0.00000000 0.60903600 0.50000000 1.0
Ni Ni3 1 0.73837400 0.73837400 0.00000000 1.0
Ni Ni4 1 0.26162600 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.26162600 0.00000000 1.0
As As6 1 0.66666667 0.33333333 0.00000000 1.0
As As7 1 0.33333333 0.66666667 0.00000000 1.0
As As8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.7022415000000013,
3.21529592394547,
4.239680443370478
],
[
1.7022415000000009,
2.064024057049857,
1.1916642551184542
],
[
1.7022415,
2.7314900074119544e-18,
3.7127034750133214
],
[
5.288047301012541e-16,
1.3812073693478837,
5.298592226147461
],
[
3.4044830000000013,
3.898112611647444,
2.250575251708172
],
[
2.0212239230858328e-15,
5.279319980995328,
-1.4531368708511276
],
[
3.404483000000001,
1.7597733269984428,
3.048016057834085
],
[
1.3474826153905554e-15,
3.5195466539968856,
-7.543318317354171e-7
],
[
1.7022415,
0,
1.0423223021753946e-16
]
] |
[
[
3.404483,
0,
2.0846446043507893e-16
],
[
2.0212239230858328e-15,
5.279319980995328,
-3.048017566497748
],
[
0,
0,
6.096032870000001
]
] |
[
27,
27,
27,
28,
28,
28,
33,
33,
33
] |
[
1,
1,
1
] | -0.170529
| 0
| 0.062062
| 189
| 189
|
[
"As",
"Co",
"Ni"
] |
mp-862914
|
mp-862914
|
Er2ZnTc
|
# generated using pymatgen
data_Er2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89254536
_cell_length_b 4.89254536
_cell_length_c 4.89254536
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnTc
_chemical_formula_sum 'Er2 Zn1 Tc1'
_cell_volume 82.81129651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Tc Tc3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Er2ZnTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91910400
_cell_length_b 6.91910400
_cell_length_c 6.91910400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2ZnTc
_chemical_formula_sum 'Er8 Zn4 Tc4'
_cell_volume 331.24518640
_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
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.50000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.23706857092768,
2.996059918855357,
7.338818039999998
],
[
1.412356190309227,
0.9986866396184524,
2.4462726800000003
],
[
0,
0,
0
],
[
2.824712380618453,
1.9973732792369048,
4.892545359999998
]
] |
[
[
4.237068570927682,
0,
2.4462726799999994
],
[
1.4123561903092259,
3.9947465584738096,
2.44627268
],
[
0,
0,
4.892545359999999
]
] |
[
68,
68,
30,
43
] |
[
1,
1,
1
] | -0.186251
| 0
| 0.075876
| 225
| 225
|
[
"Er",
"Tc",
"Zn"
] |
mp-972244
|
mp-972244
|
Tm2ZnGa
|
# generated using pymatgen
data_Tm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98247944
_cell_length_b 4.98247944
_cell_length_c 4.98247944
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ZnGa
_chemical_formula_sum 'Tm2 Zn1 Ga1'
_cell_volume 87.46243181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Tm2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04629000
_cell_length_b 7.04629000
_cell_length_c 7.04629000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2ZnGa
_chemical_formula_sum 'Tm8 Zn4 Ga4'
_cell_volume 349.84972698
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.314953768873663,
3.0511330704770185,
7.473719159999999
],
[
1.4383179229578875,
1.0170443568256728,
2.491239719999999
],
[
0,
0,
0
],
[
2.876635845915776,
2.0340887136513452,
4.982479439999999
]
] |
[
[
4.314953768873663,
0,
2.4912397199999994
],
[
1.438317922957887,
4.068177427302691,
2.4912397199999994
],
[
0,
0,
4.98247944
]
] |
[
69,
69,
30,
31
] |
[
1,
1,
1
] | -0.482816
| 0
| 0.006925
| 225
| 225
|
[
"Tm",
"Zn",
"Ga"
] |
mp-33916
|
mp-33916
|
Nd2CuO4
|
# generated using pymatgen
data_Nd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98774313
_cell_length_b 3.98774313
_cell_length_c 6.52367809
_cell_angle_alpha 73.93412214
_cell_angle_beta 73.93412214
_cell_angle_gamma 90.08129785
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CuO4
_chemical_formula_sum 'Nd2 Cu1 O4'
_cell_volume 95.45266018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.34468400 0.34468400 0.29902800 1
Nd Nd1 1 0.65531600 0.65531600 0.70097200 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.75259900 0.24740100 0.50000000 1
O O5 1 0.50000000 0.00000000 0.00000000 1
O O6 1 0.24740100 0.75259900 0.50000000 1
|
# generated using pymatgen
data_Nd2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63551800
_cell_length_b 5.64352000
_cell_length_c 6.52367809
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.05725851
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2CuO4
_chemical_formula_sum 'Nd4 Cu2 O8'
_cell_volume 190.90532026
_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 0.34468400 0.00000000 0.70097200 1.0
Nd Nd1 1 0.65531600 0.00000000 0.29902800 1.0
Nd Nd2 1 0.84468400 0.50000000 0.70097200 1.0
Nd Nd3 1 0.15531600 0.50000000 0.29902800 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.00000000 1.0
O O6 1 0.75000000 0.75000000 0.00000000 1.0
O O7 1 0.50000000 0.74740100 0.50000000 1.0
O O8 1 0.75000000 0.25000000 0.00000000 1.0
O O9 1 0.50000000 0.25259900 0.50000000 1.0
O O10 1 0.25000000 0.25000000 0.00000000 1.0
O O11 1 0.00000000 0.24740100 0.50000000 1.0
O O12 1 0.25000000 0.75000000 0.00000000 1.0
O O13 1 0.00000000 0.75259900 0.50000000 1.0
|
[
[
2.299039011008769,
2.5021939420242485,
0.5043781940189019
],
[
1.2092516625117442,
1.3161073691359375,
3.8121445421096554
],
[
0,
0,
0
],
[
-0.1618538530772125,
1.909150655580093,
5.971889251532139
],
[
0.7044181351858448,
2.873649748477845,
2.158261368064279
],
[
1.9159991898374693,
0,
5.971889251532139
],
[
2.8038725383346685,
0.9446515626823411,
2.158261368064279
]
] |
[
[
3.8319983796749386,
0,
-1.103577676935721
],
[
-0.323707706154425,
3.818301311160186,
-1.103577676935721
],
[
0,
0,
6.52367809
]
] |
[
60,
60,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.961352
| 0
| 0.011252
| 12
| 12
|
[
"Cu",
"Nd",
"O"
] |
mvc-12526
|
mvc-12526
|
Mg(NiO2)2
|
# generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93158819
_cell_length_b 5.93158819
_cell_length_c 5.89263312
_cell_angle_alpha 60.23833739
_cell_angle_beta 60.23833739
_cell_angle_gamma 59.52910837
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg2 Ni4 O8'
_cell_volume 146.59231925
_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 0.87576500 0.87576500 0.37512300 1
Mg Mg1 1 0.12423500 0.12423500 0.62487700 1
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.71246200 0.25957900 0.75557000 1
O O7 1 0.25957900 0.71246200 0.75557000 1
O O8 1 0.25489100 0.25489100 0.77764600 1
O O9 1 0.73124500 0.73124500 0.78560000 1
O O10 1 0.74510900 0.74510900 0.22235400 1
O O11 1 0.74042100 0.28753800 0.24443000 1
O O12 1 0.26875500 0.26875500 0.21440000 1
O O13 1 0.28753800 0.74042100 0.24443000 1
|
# generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29810001
_cell_length_b 5.88932000
_cell_length_c 5.89263312
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.87819208
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(NiO2)2
_chemical_formula_sum 'Mg4 Ni8 O16'
_cell_volume 293.18463864
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.37576500 0.50000000 0.62487700 1.0
Mg Mg1 1 0.12423500 0.00000000 0.37512300 1.0
Mg Mg2 1 0.87576500 0.00000000 0.62487700 1.0
Mg Mg3 1 0.62423500 0.50000000 0.37512300 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.25000000 0.25000000 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni9 1 0.75000000 0.75000000 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
O O12 1 0.48602050 0.77355850 0.24443000 1.0
O O13 1 0.48602050 0.22644150 0.24443000 1.0
O O14 1 0.25489100 0.00000000 0.22235400 1.0
O O15 1 0.23124500 0.50000000 0.21440000 1.0
O O16 1 0.24510900 0.50000000 0.77764600 1.0
O O17 1 0.01397950 0.27355850 0.75557000 1.0
O O18 1 0.26875500 0.00000000 0.78560000 1.0
O O19 1 0.01397950 0.72644150 0.75557000 1.0
O O20 1 0.98602050 0.27355850 0.24443000 1.0
O O21 1 0.98602050 0.72644150 0.24443000 1.0
O O22 1 0.75489100 0.50000000 0.22235400 1.0
O O23 1 0.73124500 0.00000000 0.21440000 1.0
O O24 1 0.74510900 0.00000000 0.77764600 1.0
O O25 1 0.51397950 0.77355850 0.75557000 1.0
O O26 1 0.76875500 0.50000000 0.78560000 1.0
O O27 1 0.51397950 0.22644150 0.75557000 1.0
|
[
[
0.007629116866211247,
1.8133959727505786,
0.013340319154057829
],
[
3.431931844220587,
3.020741024315926,
0.06950825664705988
],
[
1.719780480543399,
2.417068498533253,
-2.9243698070994424
],
[
0.883381890067954,
4.834136997066505,
-1.4211072649143306
],
[
-3.6050284942344757e-17,
1.0418000351693237e-16,
2.9657940950000006
],
[
2.5561790710188443,
2.0836000703386475e-16,
-1.461838254284553
],
[
2.5213819618746234,
3.6525288908735387,
-4.209000140667727
],
[
0.20608186943416848,
3.6525288908735387,
-2.884916752437425
],
[
2.508420026277824,
3.759247299220779,
-1.5453500041385713
],
[
0.05982234710831929,
3.7976980248954466,
0.10460571216365494
],
[
0.9311409348089742,
1.0748896978457254,
1.628198579939689
],
[
3.233479091652629,
1.1816081061929657,
2.967765328238542
],
[
3.3797386139784784,
1.0364389721710585,
-0.02175713636253921
],
[
0.9181789992121752,
1.1816081061929657,
4.291848716468844
]
] |
[
[
5.112358142037689,
0,
-2.9236765085691054
],
[
-1.6727971809508904,
4.834136997066505,
-2.9250631056297784
],
[
0,
0,
5.931588190000001
]
] |
[
12,
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.558867
| 0
| 0.015238
| 12
| 12
|
[
"Mg",
"Ni",
"O"
] |
mp-1206713
|
mp-1206713
|
Al2Zn
|
# generated using pymatgen
data_Al2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82825553
_cell_length_b 2.82825553
_cell_length_c 6.93578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998897
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Zn
_chemical_formula_sum 'Al2 Zn1'
_cell_volume 48.04670994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.33117400 1
Al Al1 1 0.66666700 0.33333300 0.66882600 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Al2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82825553
_cell_length_b 2.82825553
_cell_length_c 6.93578600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Zn
_chemical_formula_sum 'Al2 Zn1'
_cell_volume 48.04670465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.33117400 1.0
Al Al1 1 0.66666667 0.33333333 0.66882600 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4141280007610995,
0.8164470004190238,
4.638834007236
],
[
1.3531812718660473e-16,
1.6328940008380475,
2.2969519927640003
],
[
0,
0,
0
]
] |
[
[
2.828256001522199,
0,
8.011797194565181e-16
],
[
-1.4141280007610997,
2.4493410012570718,
1.7318070409926504e-16
],
[
0,
0,
6.935786
]
] |
[
13,
13,
30
] |
[
1,
1,
1
] | 0.007886
| 0
| 0.007886
| 164
| 164
|
[
"Al",
"Zn"
] |
mp-568448
|
mp-568448
|
Cs2AgAuCl6
|
# generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38291039
_cell_length_b 7.38291039
_cell_length_c 7.38291039
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAuCl6
_chemical_formula_sum 'Cs2 Ag1 Au1 Cl6'
_cell_volume 284.55603016
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Au Au3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75334300 0.24665700 0.24665700 1
Cl Cl5 1 0.24665700 0.24665700 0.75334300 1
Cl Cl6 1 0.24665700 0.75334300 0.75334300 1
Cl Cl7 1 0.24665700 0.75334300 0.24665700 1
Cl Cl8 1 0.75334300 0.24665700 0.75334300 1
Cl Cl9 1 0.75334300 0.75334300 0.24665700 1
|
# generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44101200
_cell_length_b 10.44101200
_cell_length_c 10.44101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgAuCl6
_chemical_formula_sum 'Cs8 Ag4 Au4 Cl24'
_cell_volume 1138.22412173
_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 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Au Au12 1 0.00000000 0.00000000 0.00000000 1.0
Au Au13 1 0.00000000 0.50000000 0.50000000 1.0
Au Au14 1 0.50000000 0.00000000 0.50000000 1.0
Au Au15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24665700 0.00000000 1.0
Cl Cl17 1 0.74665700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75334300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74665700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25334300 1.0
Cl Cl21 1 0.75334300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74665700 0.50000000 1.0
Cl Cl23 1 0.74665700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25334300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24665700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75334300 1.0
Cl Cl27 1 0.75334300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24665700 0.50000000 1.0
Cl Cl29 1 0.24665700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75334300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24665700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75334300 1.0
Cl Cl33 1 0.25334300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74665700 0.00000000 1.0
Cl Cl35 1 0.24665700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25334300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74665700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25334300 1.0
Cl Cl39 1 0.25334300 0.50000000 0.00000000 1.0
|
[
[
2.1312626505346923,
1.5070302726826963,
3.6914551949999983
],
[
6.393787951604078,
4.521090818048089,
11.074365584999999
],
[
4.262525301069385,
3.0140605453653917,
7.382910389999999
],
[
0,
0,
0
],
[
3.182644353720563,
4.541242826854401,
5.512501723066229
],
[
2.102763406371742,
1.4868782638763833,
7.382910389999999
],
[
5.342406248418206,
1.4868782638763833,
9.25331905693377
],
[
3.182644353720563,
4.541242826854401,
9.253319056933769
],
[
5.342406248418206,
1.4868782638763833,
5.51250172306623
],
[
6.4222871957670264,
4.541242826854401,
7.382910389999998
]
] |
[
[
6.393787951604079,
0,
3.6914551949999996
],
[
2.1312626505346914,
6.028121090730785,
3.691455194999999
],
[
0,
0,
7.38291039
]
] |
[
55,
55,
47,
79,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.396613
| 0
| 0.054408
| 225
| 225
|
[
"Ag",
"Au",
"Cl",
"Cs"
] |
mp-757641
|
mp-757641
|
V5CoO12
|
# generated using pymatgen
data_V5CoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79555308
_cell_length_b 6.79555306
_cell_length_c 5.85730805
_cell_angle_alpha 75.18204801
_cell_angle_beta 104.81794958
_cell_angle_gamma 95.60531092
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5CoO12
_chemical_formula_sum 'V5 Co1 O12'
_cell_volume 252.64518659
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.20487600 0.61093600 0.75808100 1
V V1 1 0.39105800 0.79456100 0.26304600 1
V V2 1 0.61093600 0.20487600 0.74191900 1
V V3 1 0.79456100 0.39105800 0.23695400 1
V V4 1 0.91682800 0.91682800 0.25000000 1
Co Co5 1 0.08773000 0.08773000 0.75000000 1
O O6 1 0.03587900 0.80893200 0.63205400 1
O O7 1 0.08835400 0.37851700 0.77787800 1
O O8 1 0.18964300 0.96405400 0.14974500 1
O O9 1 0.37142300 0.64050900 0.55987800 1
O O10 1 0.37851700 0.08835400 0.72212200 1
O O11 1 0.34771400 0.63271300 0.05172900 1
O O12 1 0.64050900 0.37142300 0.94012200 1
O O13 1 0.63247500 0.90379900 0.28452800 1
O O14 1 0.63271300 0.34771400 0.44827100 1
O O15 1 0.80893200 0.03587900 0.86794600 1
O O16 1 0.90379900 0.63247500 0.21547200 1
O O17 1 0.96405400 0.18964300 0.35025500 1
|
# generated using pymatgen
data_V5CoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06877700
_cell_length_b 9.12895918
_cell_length_c 5.85730805
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.19500690
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5CoO12
_chemical_formula_sum 'V10 Co2 O24'
_cell_volume 505.29037345
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.20303000 0.59209400 0.99191900 1.0
V V1 1 0.20175150 0.40719050 0.48695400 1.0
V V2 1 0.79697000 0.59209400 0.00808100 1.0
V V3 1 0.79824850 0.40719050 0.51304600 1.0
V V4 1 0.00000000 0.08317200 0.50000000 1.0
V V5 1 0.70303000 0.09209400 0.99191900 1.0
V V6 1 0.70175150 0.90719050 0.48695400 1.0
V V7 1 0.29697000 0.09209400 0.00808100 1.0
V V8 1 0.29824850 0.90719050 0.51304600 1.0
V V9 1 0.50000000 0.58317200 0.50000000 1.0
Co Co10 1 0.00000000 0.91227000 0.00000000 1.0
Co Co11 1 0.50000000 0.41227000 0.00000000 1.0
O O12 1 0.38652650 0.57759450 0.11794600 1.0
O O13 1 0.14508150 0.76656450 0.97212200 1.0
O O14 1 0.38720550 0.42315150 0.60025500 1.0
O O15 1 0.13454300 0.49403400 0.19012200 1.0
O O16 1 0.85491850 0.76656450 0.02787800 1.0
O O17 1 0.14249950 0.50978650 0.69827100 1.0
O O18 1 0.86545700 0.49403400 0.80987800 1.0
O O19 1 0.13566200 0.23186300 0.46547200 1.0
O O20 1 0.85750050 0.50978650 0.30172900 1.0
O O21 1 0.61347350 0.57759450 0.88205400 1.0
O O22 1 0.86433800 0.23186300 0.53452800 1.0
O O23 1 0.61279450 0.42315150 0.39974500 1.0
O O24 1 0.88652650 0.07759450 0.11794600 1.0
O O25 1 0.64508150 0.26656450 0.97212200 1.0
O O26 1 0.88720550 0.92315150 0.60025500 1.0
O O27 1 0.63454300 0.99403400 0.19012200 1.0
O O28 1 0.35491850 0.26656450 0.02787800 1.0
O O29 1 0.64249950 0.00978650 0.69827100 1.0
O O30 1 0.36545700 0.99403400 0.80987800 1.0
O O31 1 0.63566200 0.73186300 0.46547200 1.0
O O32 1 0.35750050 0.00978650 0.30172900 1.0
O O33 1 0.11347350 0.07759450 0.88205400 1.0
O O34 1 0.36433800 0.73186300 0.53452800 1.0
O O35 1 0.11279450 0.92315150 0.39974500 1.0
|
[
[
5.283671217320736,
4.011185010751838,
6.944424401607052
],
[
2.778395455803195,
5.216800406798733,
5.059535360280528
],
[
4.533465067214745,
1.345141782875446,
3.891286434773598
],
[
1.9761083749509074,
2.5675455169356405,
2.0105957232012384
],
[
2.9028572320518364,
6.01956134691291,
1.5482500648602355
],
[
4.38919592163322,
0.5760034782583752,
7.381109467344118
],
[
4.891220061914354,
5.311155199754975,
8.035485391040682
],
[
5.018754441852773,
2.48520584269834,
7.611642054024446
],
[
2.4117694182637637,
6.329630197525359,
6.371039062368176
],
[
4.209315797235857,
4.205350642377678,
5.535366898793526
],
[
4.232348592094187,
0.5801004367723752,
5.363703955404071
],
[
1.319269023728581,
4.1541649235072535,
4.930101571984
],
[
5.925955762619577,
2.4386292021561666,
4.0977760245641575
],
[
3.077237554476952,
5.934017641017226,
3.5236607769917567
],
[
3.1023834231103056,
2.282964475540097,
3.398225081602848
],
[
4.972956834741273,
0.23556854891635978,
2.6224094810846506
],
[
2.2460798851254,
4.152602301509926,
1.3963252343858437
],
[
2.2909522675853644,
1.2451274094078773,
0.8948312262916405
]
] |
[
[
5.662513402997401,
0,
1.497998515843588
],
[
1.6221460091778237,
6.565638644230881,
0.6637566644229652
],
[
0,
0,
6.79555308
]
] |
[
23,
23,
23,
23,
23,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.242933
| 0.0467
| 0.059685
| 5
| 5
|
[
"Co",
"O",
"V"
] |
mp-1205496
|
mp-1205496
|
Y2MgSi2
|
# generated using pymatgen
data_Y2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17292700
_cell_length_b 7.17292700
_cell_length_c 4.22878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgSi2
_chemical_formula_sum 'Y4 Mg2 Si4'
_cell_volume 217.57466552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.67902400 0.17902400 0.50000000 1
Y Y1 1 0.32097600 0.82097600 0.50000000 1
Y Y2 1 0.17902400 0.32097600 0.50000000 1
Y Y3 1 0.82097600 0.67902400 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11778700 0.61778700 0.00000000 1
Si Si7 1 0.88221300 0.38221300 0.00000000 1
Si Si8 1 0.61778700 0.88221300 0.00000000 1
Si Si9 1 0.38221300 0.11778700 0.00000000 1
|
# generated using pymatgen
data_Y2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17292700
_cell_length_b 7.17292700
_cell_length_c 4.22878400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgSi2
_chemical_formula_sum 'Y4 Mg2 Si4'
_cell_volume 217.57466552
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.17902400 0.67902400 0.50000000 1.0
Y Y1 1 0.82097600 0.32097600 0.50000000 1.0
Y Y2 1 0.32097600 0.17902400 0.50000000 1.0
Y Y3 1 0.67902400 0.82097600 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.61778700 0.11778700 0.00000000 1.0
Si Si7 1 0.38221300 0.88221300 0.00000000 1.0
Si Si8 1 0.88221300 0.61778700 0.00000000 1.0
Si Si9 1 0.11778700 0.38221300 0.00000000 1.0
|
[
[
2.1143919999999996,
4.870589583247999,
1.2841260832480004
],
[
2.114392,
2.3023374167519997,
5.888800916752001
],
[
2.1143919999999996,
1.2841260832480001,
2.302337416752
],
[
2.114391999999999,
5.888800916752,
4.870589583248
],
[
0,
0,
0
],
[
4.228784,
3.5864635,
3.5864635000000002
],
[
4.228784,
0.8448775525490001,
4.431341052549
],
[
4.228784,
6.328049447451,
2.7415859474510005
],
[
4.228784,
4.431341052549,
6.328049447451001
],
[
4.228784,
2.741585947451,
0.8448775525490005
]
] |
[
[
4.228784,
0,
2.5893833949427703e-16
],
[
-4.3921510455338133e-16,
7.172927,
4.3921510455338133e-16
],
[
0,
0,
7.172927
]
] |
[
39,
39,
39,
39,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.704297
| 0
| 0
| 127
| 127
|
[
"Mg",
"Si",
"Y"
] |
mp-1101946
|
mp-1101946
|
TbAsPd
|
# generated using pymatgen
data_TbAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17731800
_cell_length_b 7.07956100
_cell_length_c 7.98060000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAsPd
_chemical_formula_sum 'Tb4 As4 Pd4'
_cell_volume 236.01489337
_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
Tb Tb0 1 0.25000000 0.52951700 0.30858400 1
Tb Tb1 1 0.25000000 0.02951700 0.19141600 1
Tb Tb2 1 0.75000000 0.47048300 0.69141600 1
Tb Tb3 1 0.75000000 0.97048300 0.80858400 1
As As4 1 0.25000000 0.25032800 0.88034200 1
As As5 1 0.25000000 0.75032800 0.61965800 1
As As6 1 0.75000000 0.74967200 0.11965800 1
As As7 1 0.75000000 0.24967200 0.38034200 1
Pd Pd8 1 0.25000000 0.64488700 0.93736800 1
Pd Pd9 1 0.25000000 0.14488700 0.56263200 1
Pd Pd10 1 0.75000000 0.35511300 0.06263200 1
Pd Pd11 1 0.75000000 0.85511300 0.43736800 1
|
# generated using pymatgen
data_TbAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17731800
_cell_length_b 7.07956100
_cell_length_c 7.98060000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAsPd
_chemical_formula_sum 'Tb4 As4 Pd4'
_cell_volume 236.01489337
_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
Tb Tb0 1 0.25000000 0.52951700 0.69141600 1.0
Tb Tb1 1 0.25000000 0.02951700 0.80858400 1.0
Tb Tb2 1 0.75000000 0.47048300 0.30858400 1.0
Tb Tb3 1 0.75000000 0.97048300 0.19141600 1.0
As As4 1 0.25000000 0.25032800 0.11965800 1.0
As As5 1 0.25000000 0.75032800 0.38034200 1.0
As As6 1 0.75000000 0.74967200 0.88034200 1.0
As As7 1 0.75000000 0.24967200 0.61965800 1.0
Pd Pd8 1 0.25000000 0.64488700 0.06263200 1.0
Pd Pd9 1 0.25000000 0.14488700 0.43736800 1.0
Pd Pd10 1 0.75000000 0.35511300 0.93736800 1.0
Pd Pd11 1 0.75000000 0.85511300 0.56263200 1.0
|
[
[
1.0443294999999997,
3.748747902037,
2.4626854704000003
],
[
1.0443295,
0.208967402037,
1.5276145296
],
[
3.1329884999999997,
3.330813097963,
5.5179145296000005
],
[
3.1329884999999993,
6.8705935979629995,
6.452985470400001
],
[
1.0443295,
1.772212346008,
7.0256573652
],
[
1.0443294999999997,
5.311992846008,
4.9452426348000005
],
[
3.1329884999999993,
5.307348653992,
0.9549426348000005
],
[
3.1329884999999997,
1.767568153992,
3.0353573652000003
],
[
1.0443294999999997,
4.565516854607,
7.4807590608000005
],
[
1.0443295,
1.025736354607,
4.490140939200001
],
[
3.1329884999999997,
2.514044145393,
0.4998409392000003
],
[
3.1329884999999993,
6.053824645393,
3.4904590608000006
]
] |
[
[
4.177318,
0,
2.5578695588603113e-16
],
[
-4.3349808590092175e-16,
7.079561,
4.3349808590092175e-16
],
[
0,
0,
7.9806
]
] |
[
65,
65,
65,
65,
33,
33,
33,
33,
46,
46,
46,
46
] |
[
1,
1,
1
] | -1.195221
| 0.0546
| 0
| 62
| 62
|
[
"As",
"Pd",
"Tb"
] |
mp-753811
|
mp-753811
|
Li2VCrO4
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00266500
_cell_length_b 5.14486300
_cell_length_c 5.14759700
_cell_angle_alpha 71.00415139
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 150.31535943
_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 0.12989000 0.00000000 0.75000000 1
Li Li1 1 0.62209200 0.00000000 0.75000000 1
Li Li2 1 0.37790800 0.00000000 0.25000000 1
Li Li3 1 0.87011000 0.00000000 0.25000000 1
V V4 1 0.87575900 0.50000000 0.75000000 1
V V5 1 0.12424100 0.50000000 0.25000000 1
Cr Cr6 1 0.37695000 0.50000000 0.75000000 1
Cr Cr7 1 0.62305000 0.50000000 0.25000000 1
O O8 1 0.13102300 0.72813000 0.50689200 1
O O9 1 0.62476000 0.72353600 0.51021200 1
O O10 1 0.37524000 0.27646400 0.48978800 1
O O11 1 0.37524000 0.72353600 0.01021200 1
O O12 1 0.86897700 0.27187000 0.49310800 1
O O13 1 0.13102300 0.27187000 0.99310800 1
O O14 1 0.86897700 0.72813000 0.00689200 1
O O15 1 0.62476000 0.27646400 0.98978800 1
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14486300
_cell_length_b 6.00266500
_cell_length_c 5.14759700
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.99584861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 150.31535937
_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 0.87011000 0.75000000 1.0
Li Li1 1 0.00000000 0.37790800 0.75000000 1.0
Li Li2 1 0.00000000 0.62209200 0.25000000 1.0
Li Li3 1 0.00000000 0.12989000 0.25000000 1.0
V V4 1 0.50000000 0.12424100 0.75000000 1.0
V V5 1 0.50000000 0.87575900 0.25000000 1.0
Cr Cr6 1 0.50000000 0.62305000 0.75000000 1.0
Cr Cr7 1 0.50000000 0.37695000 0.25000000 1.0
O O8 1 0.27187000 0.86897700 0.50689200 1.0
O O9 1 0.27646400 0.37524000 0.51021200 1.0
O O10 1 0.72353600 0.62476000 0.48978800 1.0
O O11 1 0.27646400 0.62476000 0.01021200 1.0
O O12 1 0.72813000 0.13102300 0.49310800 1.0
O O13 1 0.72813000 0.86897700 0.99310800 1.0
O O14 1 0.27187000 0.13102300 0.00689200 1.0
O O15 1 0.72353600 0.37524000 0.98978800 1.0
|
[
[
-1.2566557495995208,
3.6504524985066613,
5.22297884315
],
[
-1.2566557495995208,
3.6504524985066613,
2.2684551248200004
],
[
-0.41888524986650694,
1.2168174995022205,
3.7342098751799995
],
[
-0.4188852498665069,
1.2168174995022203,
0.7796861568499992
],
[
1.3157757504004792,
3.6504524985066613,
0.745777102265
],
[
2.153546250133493,
1.2168174995022203,
5.256887897735
],
[
1.3157757504004792,
3.6504524985066613,
3.7399604282500007
],
[
2.153546250133493,
1.2168174995022205,
2.2627045717499996
],
[
0.5494155755086659,
2.4671802238307183,
5.216177823705
],
[
0.5674882800124391,
2.4833395602241075,
2.2524400146000003
],
[
2.901833720521533,
2.3839304377847745,
3.7502249854000005
],
[
1.405258779745453,
0.049704561219666675,
3.7502249853999996
],
[
2.9199064250253057,
2.4000897741781637,
0.7864871762949998
],
[
2.082135925292292,
4.833724773182604,
5.216177823705001
],
[
1.3871860752416798,
0.033545224826277295,
0.7864871762949994
],
[
2.0640632207885194,
4.817565436789215,
2.2524400146000008
]
] |
[
[
5.144863,
0,
3.1503200025008246e-16
],
[
-1.6755409994660277,
4.867269998008882,
3.151994094675259e-16
],
[
0,
0,
6.002665
]
] |
[
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.444819
| 1.725
| 0.006383
| 13
| 13
|
[
"Cr",
"Li",
"O",
"V"
] |
mvc-5120
|
mvc-5120
|
ReWO6
|
# generated using pymatgen
data_ReWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38250500
_cell_length_b 5.32979500
_cell_length_c 9.26542402
_cell_angle_alpha 54.89428932
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReWO6
_chemical_formula_sum 'Re2 W2 O12'
_cell_volume 217.45159907
_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
Re Re0 1 0.00000000 0.50000000 0.00000000 1
Re Re1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.00000000 0.00000000 0.50000000 1
W W3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.28191600 0.75090600 0.52595300 1
O O5 1 0.78191600 0.24909400 0.97404700 1
O O6 1 0.71808400 0.24909400 0.47404700 1
O O7 1 0.21808400 0.75090600 0.02595300 1
O O8 1 0.22363500 0.30824500 0.47402300 1
O O9 1 0.72363500 0.69175500 0.02597700 1
O O10 1 0.77636500 0.69175500 0.52597700 1
O O11 1 0.27636500 0.30824500 0.97402300 1
O O12 1 0.49427800 0.19957200 0.74736400 1
O O13 1 0.99427800 0.80042800 0.75263600 1
O O14 1 0.00572200 0.19957200 0.24736400 1
O O15 1 0.50572200 0.80042800 0.25263600 1
|
# generated using pymatgen
data_ReWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32979500
_cell_length_b 5.38250500
_cell_length_c 9.26542402
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.10571068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReWO6
_chemical_formula_sum 'Re2 W2 O12'
_cell_volume 217.45159897
_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
Re Re0 1 0.50000000 0.00000000 0.00000000 1.0
Re Re1 1 0.50000000 0.50000000 0.50000000 1.0
W W2 1 0.00000000 0.00000000 0.50000000 1.0
W W3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.24909400 0.71808400 0.52595300 1.0
O O5 1 0.75090600 0.21808400 0.97404700 1.0
O O6 1 0.75090600 0.28191600 0.47404700 1.0
O O7 1 0.24909400 0.78191600 0.02595300 1.0
O O8 1 0.69175500 0.77636500 0.47402300 1.0
O O9 1 0.30824500 0.27636500 0.02597700 1.0
O O10 1 0.30824500 0.22363500 0.52597700 1.0
O O11 1 0.69175500 0.72363500 0.97402300 1.0
O O12 1 0.80042800 0.50572200 0.74736400 1.0
O O13 1 0.19957200 0.00572200 0.75263600 1.0
O O14 1 0.80042800 0.99427800 0.24736400 1.0
O O15 1 0.19957200 0.49427800 0.25263600 1.0
|
[
[
2.6648974563459085,
1.1285038667914617e-33,
0.0004823560474142913
],
[
-1.647916879911156e-16,
2.6912524999999996,
3.789986560393854
],
[
2.6648974563459085,
0,
3.790468916441268
],
[
-1.647916879911156e-16,
2.6912524999999996,
7.579973120787708
],
[
1.4756016897329436,
1.51741427958,
3.5935306072159126
],
[
1.1892957666129647,
4.208666779580001,
0.1969383092253566
],
[
3.854193222958873,
3.865090720419999,
3.9874072256666238
],
[
4.140499146078852,
1.17383822042,
7.383999523657181
],
[
4.169328006761602,
1.203716505675,
3.9876461855535528
],
[
3.8253643622761224,
3.8949690056749997,
7.383760563770251
],
[
1.1604669059302146,
4.1787884943249995,
3.5932916473289827
],
[
1.5044305504156936,
1.4875359943250002,
0.1971772691122856
],
[
5.046974675444738,
2.66045380639,
1.9158876099555517
],
[
2.9477176935929865,
5.35170630639,
1.8755460185805453
],
[
2.38207721909883,
0.03079869361,
5.705391814301991
],
[
0.2828202372470784,
2.72205119361,
5.665050222926984
]
] |
[
[
5.329794912691817,
0,
0.0009647120948284027
],
[
-3.2958337598223123e-16,
5.382505,
3.2958337598223123e-16
],
[
0,
0,
7.579973120787708
]
] |
[
75,
75,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.12709
| 0
| 0.033077
| 14
| 14
|
[
"O",
"Re",
"W"
] |
mp-1223976
|
mp-1223976
|
In3SbTe2
|
# generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56254433
_cell_length_b 7.56254433
_cell_length_c 7.56254433
_cell_angle_alpha 145.59096236
_cell_angle_beta 131.16837737
_cell_angle_gamma 61.09894785
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3SbTe2
_chemical_formula_sum 'In3 Sb1 Te2'
_cell_volume 182.16326701
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.66096200 0.66096200 0.00000000 1
In In2 1 0.33903800 0.33903800 0.00000000 1
Sb Sb3 1 0.50000000 0.00000000 0.50000000 1
Te Te4 1 0.17127000 0.67127000 0.50000000 1
Te Te5 1 0.82873000 0.32873000 0.50000000 1
|
# generated using pymatgen
data_In3SbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47375000
_cell_length_b 6.25204200
_cell_length_c 13.02558401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In3SbTe2
_chemical_formula_sum 'In6 Sb2 Te4'
_cell_volume 364.32653450
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.00000000 0.33903800 1.0
In In2 1 0.50000000 0.50000000 0.16096200 1.0
In In3 1 0.50000000 0.50000000 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.83903800 1.0
In In5 1 0.00000000 0.00000000 0.66096200 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb7 1 0.50000000 0.00000000 0.50000000 1.0
Te Te8 1 0.00000000 0.50000000 0.32873000 1.0
Te Te9 1 0.50000000 0.00000000 0.17127000 1.0
Te Te10 1 0.50000000 0.00000000 0.82873000 1.0
Te Te11 1 0.00000000 0.50000000 0.67127000 1.0
|
[
[
0,
0,
0
],
[
1.1776040829451688,
1.9109538685527916,
3.8031622762412156
],
[
2.295764928626304,
3.725446383197135,
-0.14819624975841322
],
[
3.873470618155118,
2.818200125874964,
4.947124706735885
],
[
0.7416989885902445,
4.671053980632717,
2.3953734992335094
],
[
2.7316700229812283,
0.9653462711172103,
1.2595925272492938
]
] |
[
[
4.273572224738763,
0,
-1.323260943011033
],
[
-0.800203213167291,
5.636400251749928,
-2.584317360506163
],
[
0,
0,
7.562544329999999
]
] |
[
49,
49,
49,
51,
52,
52
] |
[
1,
1,
1
] | -0.368402
| 0
| 0.034516
| 71
| 71
|
[
"In",
"Sb",
"Te"
] |
mp-754250
|
mp-754250
|
NaLuO2
|
# generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28611670
_cell_length_b 7.28611670
_cell_length_c 5.82255092
_cell_angle_alpha 75.89432882
_cell_angle_beta 75.89432882
_cell_angle_gamma 126.36326594
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLuO2
_chemical_formula_sum 'Na4 Lu4 O8'
_cell_volume 209.47291978
_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 0.55582700 0.44417300 0.75000000 1
Na Na1 1 0.68055900 0.31944100 0.25000000 1
Na Na2 1 0.31944100 0.68055900 0.75000000 1
Na Na3 1 0.44417300 0.55582700 0.25000000 1
Lu Lu4 1 0.19311800 0.80688200 0.25000000 1
Lu Lu5 1 0.93324700 0.06675300 0.25000000 1
Lu Lu6 1 0.06675300 0.93324700 0.75000000 1
Lu Lu7 1 0.80688200 0.19311800 0.75000000 1
O O8 1 0.13809800 0.26521300 0.79453300 1
O O9 1 0.95933400 0.58330100 0.70771800 1
O O10 1 0.26521300 0.13809800 0.29453300 1
O O11 1 0.41669900 0.04066600 0.79228200 1
O O12 1 0.58330100 0.95933400 0.20771800 1
O O13 1 0.73478700 0.86190200 0.70546700 1
O O14 1 0.04066600 0.41669900 0.29228200 1
O O15 1 0.86190200 0.73478700 0.20546700 1
|
# generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57446200
_cell_length_b 13.00486200
_cell_length_c 5.82255092
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.69610873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLuO2
_chemical_formula_sum 'Na8 Lu8 O16'
_cell_volume 418.94583963
_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
Na Na0 1 0.00000000 0.44417300 0.25000000 1.0
Na Na1 1 0.00000000 0.31944100 0.75000000 1.0
Na Na2 1 0.50000000 0.18055900 0.25000000 1.0
Na Na3 1 0.50000000 0.05582700 0.75000000 1.0
Na Na4 1 0.50000000 0.94417300 0.25000000 1.0
Na Na5 1 0.50000000 0.81944100 0.75000000 1.0
Na Na6 1 0.00000000 0.68055900 0.25000000 1.0
Na Na7 1 0.00000000 0.55582700 0.75000000 1.0
Lu Lu8 1 0.50000000 0.30688200 0.75000000 1.0
Lu Lu9 1 0.00000000 0.06675300 0.75000000 1.0
Lu Lu10 1 0.50000000 0.43324700 0.25000000 1.0
Lu Lu11 1 0.00000000 0.19311800 0.25000000 1.0
Lu Lu12 1 0.00000000 0.80688200 0.75000000 1.0
Lu Lu13 1 0.50000000 0.56675300 0.75000000 1.0
Lu Lu14 1 0.00000000 0.93324700 0.25000000 1.0
Lu Lu15 1 0.50000000 0.69311800 0.25000000 1.0
O O16 1 0.20165550 0.06355750 0.20546700 1.0
O O17 1 0.27131750 0.31198350 0.29228200 1.0
O O18 1 0.70165550 0.43644250 0.70546700 1.0
O O19 1 0.72868250 0.31198350 0.20771800 1.0
O O20 1 0.77131750 0.18801650 0.79228200 1.0
O O21 1 0.79834450 0.06355750 0.29453300 1.0
O O22 1 0.22868250 0.18801650 0.70771800 1.0
O O23 1 0.29834450 0.43644250 0.79453300 1.0
O O24 1 0.70165550 0.56355750 0.20546700 1.0
O O25 1 0.77131750 0.81198350 0.29228200 1.0
O O26 1 0.20165550 0.93644250 0.70546700 1.0
O O27 1 0.22868250 0.81198350 0.20771800 1.0
O O28 1 0.27131750 0.68801650 0.79228200 1.0
O O29 1 0.29834450 0.56355750 0.29453300 1.0
O O30 1 0.72868250 0.68801650 0.70771800 1.0
O O31 1 0.79834450 0.93644250 0.79453300 1.0
|
[
[
2.7071625829462205,
2.2613458846908085,
4.8003502687035535
],
[
-0.48010842036654144,
1.6263181029723022,
4.06221118611248
],
[
3.3965742821496927,
3.4648195499035106,
0.2577472445373437
],
[
0.20930327883692965,
2.8297917681850047,
-0.48039183805373076
],
[
0.9414966157668981,
4.107947331627742,
2.4333713538715607
],
[
4.429924420832851,
0.3398487117424184,
-0.289524487711441
],
[
-1.5134585590497012,
4.751288941133395,
4.609482918361265
],
[
1.9749692460162522,
0.9831903212480715,
1.8865870767782635
],
[
-1.9730111667141603,
4.388061725288969,
-0.502904992415269
],
[
1.7691141714969782,
0.20703620379184773,
4.010920652921442
],
[
0.47975665870610107,
3.7409017625436602,
4.5983955867470385
],
[
2.8741586663230954,
2.9696656840601143,
2.521377347519597
],
[
0.04230719546005379,
2.1214719688156984,
1.7985810831302276
],
[
2.43670920307705,
1.3502358903321534,
-0.27843715609721537
],
[
1.147351690286172,
4.884101449083966,
0.3090377777283807
],
[
4.889477028497311,
0.7030759275868432,
4.822863423065091
]
] |
[
[
5.646988766881653,
0,
-1.4190197612102784
],
[
-2.730522905098504,
5.091137652875814,
-1.5471385081398972
],
[
0,
0,
7.286116699999999
]
] |
[
11,
11,
11,
11,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.238744
| 4.0952
| 0.006898
| 15
| 15
|
[
"Lu",
"Na",
"O"
] |
mp-1205866
|
mp-1205866
|
Ce(PPt)2
|
# generated using pymatgen
data_Ce(PPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10030178
_cell_length_b 10.10030178
_cell_length_c 10.10030178
_cell_angle_alpha 155.41687402
_cell_angle_beta 155.41687402
_cell_angle_gamma 35.04340061
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PPt)2
_chemical_formula_sum 'Ce2 P4 Pt4'
_cell_volume 178.12584299
_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 0.37280800 0.37280800 0.00000000 1
Ce Ce1 1 0.62719200 0.62719200 0.00000000 1
P P2 1 0.07038700 0.07038700 0.00000000 1
P P3 1 0.92961300 0.92961300 0.00000000 1
P P4 1 0.75000000 0.25000000 0.50000000 1
P P5 1 0.25000000 0.75000000 0.50000000 1
Pt Pt6 1 0.19282600 0.19282600 0.00000000 1
Pt Pt7 1 0.80717400 0.80717400 0.00000000 1
Pt Pt8 1 0.50000000 0.00000000 0.50000000 1
Pt Pt9 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce(PPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30043600
_cell_length_b 4.30043600
_cell_length_c 19.26335601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PPt)2
_chemical_formula_sum 'Ce4 P8 Pt8'
_cell_volume 356.25168634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.62719200 1.0
Ce Ce1 1 0.50000000 0.50000000 0.87280800 1.0
Ce Ce2 1 0.50000000 0.50000000 0.12719200 1.0
Ce Ce3 1 0.00000000 0.00000000 0.37280800 1.0
P P4 1 0.00000000 0.00000000 0.92961300 1.0
P P5 1 0.50000000 0.50000000 0.57038700 1.0
P P6 1 0.50000000 0.00000000 0.75000000 1.0
P P7 1 0.00000000 0.50000000 0.75000000 1.0
P P8 1 0.50000000 0.50000000 0.42961300 1.0
P P9 1 0.00000000 0.00000000 0.07038700 1.0
P P10 1 0.00000000 0.50000000 0.25000000 1.0
P P11 1 0.50000000 0.00000000 0.25000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.80717400 1.0
Pt Pt13 1 0.50000000 0.50000000 0.69282600 1.0
Pt Pt14 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt15 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt16 1 0.50000000 0.50000000 0.30717400 1.0
Pt Pt17 1 0.00000000 0.00000000 0.19282600 1.0
Pt Pt18 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt19 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.49212141014214,
1.56471972283853,
6.848331574641296
],
[
2.5102642954815058,
2.6323997671899297,
1.4209605774666416
],
[
0.2817159226617316,
0.29542264954463326,
1.2929806080992816
],
[
3.7206697829619144,
3.9016968404838277,
6.97631154400866
],
[
3.101524836607111,
1.049279872507115,
4.134646076047733
],
[
0.9008608690165351,
3.1478396175213454,
4.134646076060206
],
[
0.7717640260725852,
0.8093137627842278,
3.542135319552646
],
[
3.230621679551061,
3.387805727244232,
4.727156832555295
],
[
2.1009284102011994,
2.6071078776814934e-18,
-0.45775240697925257
],
[
4.102121263013022,
2.09855974501423,
-1.3732572209252836
]
] |
[
[
4.201856820402399,
0,
-0.9155048139585051
],
[
-0.1994711147787525,
4.19711949002846,
-0.9155048139335566
],
[
0,
0,
10.10030178
]
] |
[
58,
58,
15,
15,
15,
15,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.957625
| 0
| 0.019594
| 139
| 139
|
[
"Ce",
"P",
"Pt"
] |
mp-1114633
|
mp-1114633
|
Rb3ScI6
|
# generated using pymatgen
data_Rb3ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.00027856
_cell_length_b 9.00027856
_cell_length_c 9.00027856
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ScI6
_chemical_formula_sum 'Rb3 Sc1 I6'
_cell_volume 515.52870851
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.77280300 0.22719700 0.22719700 1
I I5 1 0.22719700 0.22719700 0.77280300 1
I I6 1 0.22719700 0.77280300 0.77280300 1
I I7 1 0.22719700 0.77280300 0.22719700 1
I I8 1 0.77280300 0.22719700 0.77280300 1
I I9 1 0.77280300 0.77280300 0.22719700 1
|
# generated using pymatgen
data_Rb3ScI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.72831600
_cell_length_b 12.72831600
_cell_length_c 12.72831600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3ScI6
_chemical_formula_sum 'Rb12 Sc4 I24'
_cell_volume 2062.11483632
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb8 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb9 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.22719700 0.00000000 1.0
I I17 1 0.72719700 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77280300 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72719700 1.0
I I20 1 0.00000000 0.50000000 0.27280300 1.0
I I21 1 0.77280300 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72719700 0.50000000 1.0
I I23 1 0.72719700 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27280300 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22719700 1.0
I I26 1 0.00000000 0.00000000 0.77280300 1.0
I I27 1 0.77280300 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22719700 0.50000000 1.0
I I29 1 0.22719700 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77280300 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22719700 1.0
I I32 1 0.50000000 0.50000000 0.77280300 1.0
I I33 1 0.27280300 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72719700 0.00000000 1.0
I I35 1 0.22719700 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27280300 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72719700 1.0
I I38 1 0.50000000 0.00000000 0.27280300 1.0
I I39 1 0.27280300 0.50000000 0.00000000 1.0
|
[
[
2.5981566246988095,
1.8371741679092803,
4.500139279999999
],
[
7.794469874096426,
5.511522503727837,
13.500417839999999
],
[
5.196313249397617,
3.6743483358185576,
9.000278559999998
],
[
0,
0,
0
],
[
3.778743406022198,
5.6790948339311775,
6.544975567996319
],
[
2.3611735626467802,
1.6696018377059383,
9.000278559999998
],
[
6.613883092773035,
1.6696018377059383,
11.455581552003679
],
[
3.7787434060222,
5.6790948339311775,
11.45558155200368
],
[
6.613883092773035,
1.6696018377059383,
6.544975567996319
],
[
8.031452936148455,
5.679094833931178,
9.00027856
]
] |
[
[
7.794469874096427,
0,
4.500139279999999
],
[
2.598156624698808,
7.348696671637115,
4.50013928
],
[
0,
0,
9.00027856
]
] |
[
37,
37,
37,
21,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.578094
| 2.3999
| 0.028781
| 225
| 225
|
[
"I",
"Rb",
"Sc"
] |
mp-14090
|
mp-14090
|
TlCuSe2
|
# generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33261256
_cell_length_b 7.33261256
_cell_length_c 7.33261256
_cell_angle_alpha 132.08760884
_cell_angle_beta 132.08760884
_cell_angle_gamma 70.09069341
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuSe2
_chemical_formula_sum 'Tl2 Cu2 Se4'
_cell_volume 212.85967719
_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 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1
Se Se4 1 0.37500000 0.32715500 0.45215500 1
Se Se5 1 0.87500000 0.92284500 0.54784500 1
Se Se6 1 0.67284500 0.12500000 0.04784500 1
Se Se7 1 0.07715500 0.62500000 0.95215500 1
|
# generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95464000
_cell_length_b 5.95464000
_cell_length_c 12.00638800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCuSe2
_chemical_formula_sum 'Tl4 Cu4 Se8'
_cell_volume 425.71935418
_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
Tl Tl0 1 0.50000000 0.00000000 0.25000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu6 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.79784500 0.75000000 0.12500000 1.0
Se Se9 1 0.20215500 0.25000000 0.12500000 1.0
Se Se10 1 0.25000000 0.79784500 0.87500000 1.0
Se Se11 1 0.75000000 0.20215500 0.87500000 1.0
Se Se12 1 0.29784500 0.25000000 0.62500000 1.0
Se Se13 1 0.70215500 0.75000000 0.62500000 1.0
Se Se14 1 0.75000000 0.29784500 0.37500000 1.0
Se Se15 1 0.25000000 0.70215500 0.37500000 1.0
|
[
[
2.1837099550979775,
2.6672966165037857,
-2.4178106531110286
],
[
0.5547227302800182,
4.000944924755678,
1.248495627155274
],
[
0,
0,
0
],
[
3.8126971799159364,
1.3336483082518928,
1.248495626622672
],
[
1.0492520343133445,
4.9230026921148715,
-1.3047903267950987
],
[
4.410022853431599,
1.7452388491445918,
-1.0734300259824714
],
[
2.989994834216966,
3.334120770629732,
2.361515952887636
],
[
0.28557009843000125,
0.6668241541259463,
5.010686907445823
]
] |
[
[
5.441684404733897,
0,
-2.4178106536436306
],
[
-1.0742644945379414,
5.3345932330075705,
-2.417810652578426
],
[
0,
0,
7.332612560000001
]
] |
[
81,
81,
29,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.470792
| 0.0098
| 0
| 122
| 122
|
[
"Tl",
"Cu",
"Se"
] |
mp-1206123
|
mp-1206123
|
AlFe3H
|
# generated using pymatgen
data_AlFe3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68260200
_cell_length_b 3.68260200
_cell_length_c 3.68260200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe3H
_chemical_formula_sum 'Al1 Fe3 H1'
_cell_volume 49.94181874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.50000000 0.00000000 0.00000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1
H H4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_AlFe3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68260200
_cell_length_b 3.68260200
_cell_length_c 3.68260200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlFe3H
_chemical_formula_sum 'Al1 Fe3 H1'
_cell_volume 49.94181874
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.00000000 0.00000000 0.50000000 1.0
H H4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8413009999999999,
1.841301,
1.8413010000000003
],
[
1.841301,
0,
1.1274716879584103e-16
],
[
-1.1274716879584103e-16,
1.841301,
1.1274716879584103e-16
],
[
0,
0,
1.841301
],
[
0,
0,
0
]
] |
[
[
3.682602,
0,
2.2549433759168206e-16
],
[
-2.2549433759168206e-16,
3.682602,
2.2549433759168206e-16
],
[
0,
0,
3.682602
]
] |
[
13,
26,
26,
26,
1
] |
[
1,
1,
1
] | -0.2055
| 0
| 0
| 221
| 221
|
[
"Al",
"Fe",
"H"
] |
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