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-20992 | mp-20992 | Ce3InC | # generated using pymatgen
data_Ce3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99604100
_cell_length_b 4.99604100
_cell_length_c 4.99604100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99604100
_cell_length_b 4.99604100
_cell_length_c 4.99604100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4980205,
2.4980205,
3.0591928095294706e-16
],
[
-1.5295964047647353e-16,
2.4980205,
2.4980205
],
[
2.4980205,
0,
2.4980205
],
[
0,
0,
0
],
[
2.4980205,
2.4980205,
2.4980205000000004
]
] | [
[
4.996041,
0,
3.0591928095294706e-16
],
[
-3.0591928095294706e-16,
4.996041,
3.0591928095294706e-16
],
[
0,
0,
4.996041
]
] | [
58,
58,
58,
49,
6
] | [
1,
1,
1
] | -0.323515 | 0 | 0 | 221 | 221 | [
"C",
"Ce",
"In"
] |
mp-1220678 | mp-1220678 | Nb2Pd | # generated using pymatgen
data_Nb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87516457
_cell_length_b 6.78333523
_cell_length_c 2.82406213
_cell_angle_alpha 79.89661360
_cell_angle_beta 76.25028734
_cell_angle_gamma 23.85309906
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66635400
_cell_length_b 4.29641200
_cell_length_c 13.06186800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7546970201287012,
0.918569764113434,
4.235394946418077
],
[
1.4861696975949148,
1.8088723184828404,
1.5571185664649148
],
[
0,
0,
0
]
] | [
[
2.780268872440529,
0,
-0.4954108616951817
],
[
-0.5394021547169123,
2.7274420825962746,
-0.49541085542182484
],
[
0,
0,
6.78333523
]
] | [
41,
41,
46
] | [
1,
1,
1
] | -0.232083 | 0 | 0 | 69 | 69 | [
"Nb",
"Pd"
] |
mp-1104860 | mp-1104860 | Al2ZnSe4 | # generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56396225
_cell_length_b 7.56396225
_cell_length_c 7.56396225
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2ZnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.69705800
_cell_length_b 10.69705800
_cell_length_c 10.69705800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2752917308832505,
2.3159809932717708,
9.4549528125
],
[
3.275291730883251,
2.3159809932717716,
5.6729716875
],
[
4.367055641177668,
5.4039556509674656,
7.56396225
],
[
6.550583461766501,
2.3159809932717708,
7.56396225
],
[
6.550583461766501,
... | [
[
6.550583461766501,
0,
3.781981125000001
],
[
2.1835278205888335,
6.175949315391389,
3.7819811250000006
],
[
0,
0,
7.563962249999999
]
] | [
13,
13,
13,
13,
30,
30,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.06977 | 1.7619 | 0.031004 | 227 | 227 | [
"Al",
"Se",
"Zn"
] |
mp-1208409 | mp-1208409 | Ta3CoS6 | # generated using pymatgen
data_Ta3CoS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76845649
_cell_length_b 5.76845649
_cell_length_c 11.84729800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000560
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta3CoS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76845649
_cell_length_b 5.76845649
_cell_length_c 11.84729800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
5.923649
],
[
2.8842280008674677,
1.665210000638397,
5.899705610742001
],
[
6.006877957363383e-16,
3.330420001276795,
11.823354610742001
],
[
6.006877957363383e-16,
3.330420001276795,
5.947592389258
],
[
2.88422... | [
[
5.7684560017349344,
0,
1.6340705928600107e-15
],
[
-2.8842280008674672,
4.995630001915192,
3.5321608882496384e-16
],
[
0,
0,
11.847298
]
] | [
73,
73,
73,
73,
73,
73,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.272977 | 0 | 0 | 182 | 182 | [
"Co",
"S",
"Ta"
] |
mp-1187196 | mp-1187196 | Ta3Ir | # generated using pymatgen
data_Ta3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58848520
_cell_length_b 4.58848520
_cell_length_c 4.58848520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ta3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48909800
_cell_length_b 6.48909800
_cell_length_c 6.48909800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.973744748088921,
2.809861858078105,
6.8827278
],
[
1.3245815826963065,
0.9366206193593677,
2.2942425999999987
],
[
2.6491631653926144,
1.873241238718736,
4.588485199999999
],
[
0,
0,
0
]
] | [
[
3.973744748088921,
0,
2.2942425999999996
],
[
1.3245815826963063,
3.746482477437474,
2.2942425999999996
],
[
0,
0,
4.5884852
]
] | [
73,
73,
73,
77
] | [
1,
1,
1
] | -0.321754 | 0 | 0 | 225 | 225 | [
"Ir",
"Ta"
] |
mp-1216740 | mp-1216740 | Tm(CuS)3 | # generated using pymatgen
data_Tm(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36659400
_cell_length_b 7.36659400
_cell_length_c 7.36659373
_cell_angle_alpha 53.66573343
_cell_angle_beta 53.66573343
_cell_angle_gamma 53.66573248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65040599
_cell_length_b 6.65040599
_cell_length_c 18.86045209
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.7859255384922585,
4.590757355409741,
8.685058767101916
],
[
1.3563090032617588,
0.9175587762661799,
4.6853811680247555
],
[
6.329433443200699,
1.5835417381664572,
4.696901698823189
],
[
3.0826479660654407,
3.4344571413644625,
3.6879103152051136
],
... | [
[
5.934337155473021,
0,
3.0019231025633353
],
[
2.2078973862809956,
5.508316131675921,
3.0019231025633353
],
[
0,
0,
7.36659373
]
] | [
69,
69,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.060918 | 1.6021 | 0 | 148 | 148 | [
"Cu",
"S",
"Tm"
] |
mp-1187424 | mp-1187424 | Ti2OsRh | # generated using pymatgen
data_Ti2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39161677
_cell_length_b 4.39161677
_cell_length_c 4.39161677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2OsRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21068400
_cell_length_b 6.21068400
_cell_length_c 6.21068400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.803251686505761,
2.689305058087397,
6.587425155
],
[
1.2677505621685872,
0.8964350193624662,
2.1958083849999994
],
[
2.535501124337174,
1.7928700387249314,
4.391616769999999
],
[
0,
0,
0
]
] | [
[
3.803251686505762,
0,
2.1958083850000003
],
[
1.267750562168586,
3.585740077449863,
2.1958083850000008
],
[
0,
0,
4.391616769999999
]
] | [
22,
22,
76,
45
] | [
1,
1,
1
] | -0.70899 | 0 | 0.015226 | 225 | 225 | [
"Os",
"Rh",
"Ti"
] |
mp-1208521 | mp-1208521 | Tb2CdCu2 | # generated using pymatgen
data_Tb2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65650300
_cell_length_b 7.65650300
_cell_length_c 3.65066300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65650300
_cell_length_b 7.65650300
_cell_length_c 3.65066300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8253314999999999,
5.182725163214999,
1.3544736632150005
],
[
1.8253314999999999,
2.473777836785,
6.302029336785
],
[
1.8253315,
1.354473663215,
2.4737778367850005
],
[
1.8253314999999997,
6.302029336785,
5.182725163214999
],
[
0,
0,
0
... | [
[
3.650663,
0,
2.2353863788578373e-16
],
[
-4.688255945806053e-16,
7.656503,
4.688255945806053e-16
],
[
0,
0,
7.656503
]
] | [
65,
65,
65,
65,
48,
48,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.294773 | 0 | 0 | 127 | 127 | [
"Cd",
"Cu",
"Tb"
] |
mp-580886 | mp-580886 | ZrIN | # generated using pymatgen
data_ZrIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05144375
_cell_length_b 11.05144375
_cell_length_c 11.05144429
_cell_angle_alpha 19.57957898
_cell_angle_beta 19.57957898
_cell_angle_gamma 19.57957930
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrIN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75824002
_cell_length_b 3.75824002
_cell_length_c 32.50902355
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.366444688720843,
2.5710096065871624,
7.848427169522909
],
[
1.1336941091574773,
0.6675312876639292,
4.481074512127001
],
[
2.157440443745367,
1.2703241428517793,
9.599355771066222
],
[
3.3426983541329527,
1.968216751399312,
2.730145910583691
],
[
... | [
[
3.7035132581907177,
0,
0.6390286958249553
],
[
1.7966255396876023,
3.2385408942510914,
0.6390286958249554
],
[
0,
0,
11.05144429
]
] | [
40,
40,
53,
53,
7,
7
] | [
1,
1,
1
] | -1.590521 | 1.0175 | 0.029854 | 166 | 166 | [
"Zr",
"I",
"N"
] |
mp-1219992 | mp-1219992 | Pr2Cr2Co15 | # generated using pymatgen
data_Pr2Cr2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32528173
_cell_length_b 6.32528173
_cell_length_c 6.29491802
_cell_angle_alpha 83.15718146
_cell_angle_beta 83.15718146
_cell_angle_gamma 83.68934881
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2Cr2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42411401
_cell_length_b 8.43936201
_cell_length_c 6.29491802
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.20323670
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4281829453983086,
2.173234170080283,
2.704150058851042
],
[
4.497500770355503,
4.077313506652764,
5.066415169482259
],
[
2.1968495691652595e-17,
0,
3.1626408650000006
],
[
6.587880713630274,
3.125273838366524,
1.0976489086474523
],
[
0.48342379... | [
[
6.250077711506736,
0,
0.750014318961605
],
[
0.6756060042470765,
6.250547676733048,
0.695269179371695
],
[
0,
0,
6.325281730000001
]
] | [
59,
59,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | 0.022646 | 0 | 0.056843 | 12 | 12 | [
"Co",
"Cr",
"Pr"
] |
mp-861953 | mp-861953 | AlFeRh2 | # generated using pymatgen
data_AlFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25687050
_cell_length_b 4.25687050
_cell_length_c 4.25687050
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02012399
_cell_length_b 6.02012399
_cell_length_c 6.02012399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.457705329080376,
1.7378601043510502,
4.2568705
],
[
0,
0,
0
],
[
3.686557993620565,
2.6067901565265745,
6.385305750000001
],
[
1.2288526645401883,
0.8689300521755245,
2.12843525
]
] | [
[
3.686557993620565,
0,
2.1284352500000003
],
[
1.2288526645401885,
3.4757202087020995,
2.1284352500000003
],
[
0,
0,
4.2568705
]
] | [
13,
26,
45,
45
] | [
1,
1,
1
] | -0.595927 | 0 | 0 | 225 | 225 | [
"Al",
"Fe",
"Rh"
] |
mp-4606 | mp-4606 | U(Al2Fe)4 | # generated using pymatgen
data_U(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61965060
_cell_length_b 6.61965060
_cell_length_c 6.61965060
_cell_angle_alpha 98.19858966
_cell_angle_beta 98.19858966
_cell_angle_gamma 135.62606196
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66843400
_cell_length_b 8.66843400
_cell_length_c 4.99956000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
5.135312507741804,
4.789738892947323,
7.267067122214506
],
[
2.8206249815234288,
1.339769571670845,
6.323074693077782
],
[
4.123437596964931,
4.789738892947323,
3.128553194264376
],
[
1.8087500707465556,
1.339769571670845,
2.... | [
[
4.629375052164104,
0,
1.887984858162253
],
[
2.3146875263242563,
6.129508464618168,
0.9439924291799051
],
[
0,
0,
6.6196506
]
] | [
92,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.3167 | 0 | 0 | 139 | 139 | [
"Al",
"Fe",
"U"
] |
mp-27747 | mp-27747 | PdI2 | # generated using pymatgen
data_PdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97733900
_cell_length_b 7.08815800
_cell_length_c 7.11174171
_cell_angle_alpha 75.68371357
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | # generated using pymatgen
data_PdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08815800
_cell_length_b 8.97733900
_cell_length_c 7.11174171
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.31628643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
5.511116080761729,
0.009350937731993764,
5.663839084456001
],
[
0.6977659191386019,
3.436094063002622,
1.1751695844560006
],
[
-0.18151008096106777,
6.881539063737238,
3.3134999155440004
],
[
4.63184008066206,
3.4547959384666105,
7.802169415544001
],
... | [
[
7.088158,
0,
4.340245003275352e-16
],
[
-1.7585520001993395,
6.8908900014692325,
4.3546858607571125e-16
],
[
0,
0,
8.977339
]
] | [
46,
46,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.503004 | 0.9557 | 0 | 14 | 14 | [
"Pd",
"I"
] |
mp-1206717 | mp-1206717 | LaBiPd | # generated using pymatgen
data_LaBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91966432
_cell_length_b 4.91966432
_cell_length_c 4.91966432
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaBiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95745600
_cell_length_b 6.95745600
_cell_length_c 6.95745600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8403695194745975,
2.0084445482960627,
4.91966432
],
[
0,
0,
0
],
[
4.260554279211896,
3.0126668224440944,
7.37949648
]
] | [
[
4.260554279211895,
0,
2.4598321600000004
],
[
1.4201847597372985,
4.016889096592126,
2.4598321600000004
],
[
0,
0,
4.919664319999999
]
] | [
57,
83,
46
] | [
1,
1,
1
] | -0.993601 | 0.1237 | 0 | 216 | 216 | [
"Bi",
"La",
"Pd"
] |
mp-3758 | mp-3758 | Eu(NiP)2 | # generated using pymatgen
data_Eu(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52126029
_cell_length_b 5.52126029
_cell_length_c 5.52126029
_cell_angle_alpha 138.18527801
_cell_angle_beta 138.18527801
_cell_angle_gamma 60.61935496
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Eu(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94061200
_cell_length_b 3.94061200
_cell_length_c 9.53312199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.5173910792941424,
2.7313115370366163,
1.3543911620850595
],
[
2.626568176162868,
0.910437179012205,
1.3543911619701283
],
[
1.9692691830035858,
2.2810675762766355,
-0.3662414180047074
],
[
1.1746900724534248,
1.3606811397721852... | [
[
3.6811567245972316,
0,
-1.406238983087337
],
[
-0.5371974691402207,
3.6417487160488218,
-1.406238982857474
],
[
0,
0,
5.521260289999999
]
] | [
63,
28,
28,
15,
15
] | [
1,
1,
1
] | -0.903249 | 0 | 0 | 139 | 139 | [
"Eu",
"Ni",
"P"
] |
mp-776616 | mp-776616 | LiV2F7 | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19147200
_cell_length_b 5.55087000
_cell_length_c 10.30716269
_cell_angle_alpha 79.77957711
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55087000
_cell_length_b 5.19147200
_cell_length_c 10.30716269
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.22042289
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.879968105584,
2.7313955747065077,
7.237911203121125
],
[
0.31150389441599996,
2.7313955747065077,
2.0843298581211243
],
[
1.2945350749759998,
0.3869458854863723,
9.480862301986893
],
[
3.8969369250240002,
0.3869458854863723,
4.327280956986892
],
[
... | [
[
5.191472,
0,
3.1788597838315543e-16
],
[
-3.34499484776957e-16,
5.4627911494130155,
-0.9849216287577514
],
[
0,
0,
10.30716269
]
] | [
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.142202 | 2.2743 | 0.079094 | 13 | 13 | [
"F",
"Li",
"V"
] |
mp-561303 | mp-561303 | NaSb(PS3)2 | # generated using pymatgen
data_NaSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70284000
_cell_length_b 6.64295200
_cell_length_c 9.60378402
_cell_angle_alpha 86.61192063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaSb(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64295200
_cell_length_b 7.70284000
_cell_length_c 9.60378402
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.38807937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0074130478464767,
4.11954045472,
4.613152479369117
],
[
4.6239280370201215,
0.26812045472,
4.598041817810406
],
[
1.2445634634666782,
1.9438578910399997,
0.08184283183065716
],
[
5.386777621399921,
5.7952778910400005,
9.129351465348867
],
[
2.0... | [
[
6.631341084866599,
0,
-0.3925897228204777
],
[
-4.716629175172099e-16,
7.70284,
4.716629175172099e-16
],
[
0,
0,
9.60378402
]
] | [
11,
11,
51,
51,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.720504 | 2.1561 | 0.007765 | 4 | 4 | [
"Na",
"P",
"S",
"Sb"
] |
mp-20557 | mp-20557 | YSiNi | # generated using pymatgen
data_YSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15526700
_cell_length_b 6.89020200
_cell_length_c 7.18016900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15526700
_cell_length_b 6.89020200
_cell_length_c 7.18016900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.0388167499999998,
3.3880983588540006,
1.4466676302890003
],
[
3.11645025,
3.502103641146,
5.733501369711001
],
[
1.0388167499999996,
6.833199358854,
2.1434168697110003
],
[
3.11645025,
0.05700264114600001,
5.036752130289001
],
[
1.0388167499999... | [
[
4.155267,
0,
2.5443672155763125e-16
],
[
-4.219031912389346e-16,
6.890202,
4.219031912389346e-16
],
[
0,
0,
7.180169
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.792814 | 0 | 0 | 62 | 62 | [
"Y",
"Si",
"Ni"
] |
mp-19443 | mp-19443 | WO3 | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44034800
_cell_length_b 5.44034800
_cell_length_c 3.90807300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | # generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44034800
_cell_length_b 5.44034800
_cell_length_c 3.90807300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3... | [
[
3.756803218388999,
5.440348,
2.7201740000000005
],
[
0.15126978161099983,
2.720174,
1.7582522180407414e-16
],
[
1.9193640763439994,
5.440348,
2.7201740000000005
],
[
1.9887089236559996,
2.720174,
2.8833592000074756e-16
],
[
-8.32813095555963e-17,... | [
[
3.908073,
0,
2.393004545142097e-16
],
[
-3.3312523822238524e-16,
5.440348,
3.3312523822238524e-16
],
[
0,
0,
5.440348
]
] | [
74,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.184948 | 1.1508 | 0 | 129 | 129 | [
"W",
"O"
] |
mp-1114562 | mp-1114562 | Rb2LiBiCl6 | # generated using pymatgen
data_Rb2LiBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51523128
_cell_length_b 7.51523128
_cell_length_c 7.51523128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2LiBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62814200
_cell_length_b 10.62814200
_cell_length_c 10.62814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.169460401265149,
1.5340401612502759,
3.7576156400000036
],
[
6.508381203795445,
4.602120483750824,
11.272846920000001
],
[
4.338920802530297,
3.06808032250055,
7.515231280000001
],
[
0,
0,
0
],
[
3.277872431637934,
4.568629318950408,
5.... | [
[
6.508381203795445,
0,
3.7576156399999996
],
[
2.169460401265148,
6.136160645001098,
3.757615640000001
],
[
0,
0,
7.51523128
]
] | [
37,
37,
3,
83,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.932275 | 3.6745 | 0 | 225 | 225 | [
"Bi",
"Cl",
"Li",
"Rb"
] |
mp-8829 | mp-8829 | CrGaSe3 | # generated using pymatgen
data_CrGaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79633500
_cell_length_b 10.38921700
_cell_length_c 12.57238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CrGaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79633500
_cell_length_b 10.38921700
_cell_length_c 12.57238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.9490837499999998,
4.205274532741,
7.674510686010001
],
[
2.84725125,
6.1839424672589995,
4.89787431399
],
[
0.9490837499999994,
9.399883032741,
11.18406681399
],
[
2.8472512500000002,
0.9893339672590001,
1.3883181860100002
],
[
2.84725125000000... | [
[
3.796335,
0,
2.3245847531205337e-16
],
[
-6.361560672348634e-16,
10.389217,
6.361560672348634e-16
],
[
0,
0,
12.572385
]
] | [
24,
24,
24,
24,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.861763 | 0 | 0 | 62 | 62 | [
"Cr",
"Ga",
"Se"
] |
mp-1227387 | mp-1227387 | Ca(ErTe2)2 | # generated using pymatgen
data_Ca(ErTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39334600
_cell_length_b 7.47859300
_cell_length_c 7.76389715
_cell_angle_alpha 72.37126443
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(ErTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47859300
_cell_length_b 4.39334600
_cell_length_c 7.76389715
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.62873557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.1821338521936563e-16,
3.5636950240884846,
2.7495104573974416
],
[
0,
0,
0
],
[
2.196673,
3.5636950240884846,
-1.132438117602558
],
[
2.196673,
1.7076941459830086,
1.344173582325695
],
[
4.393346,
5.30979867504112,
0.14425109898361654
... | [
[
4.393346,
0,
2.690148558223414e-16
],
[
-4.3642677043873127e-16,
7.127390048176969,
-2.2648762352051164
],
[
0,
0,
7.76389715
]
] | [
20,
68,
68,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.692992 | 0.617 | 0.009827 | 10 | 10 | [
"Ca",
"Er",
"Te"
] |
mp-1190173 | mp-1190173 | CuPb3(ClO2)2 | # generated using pymatgen
data_CuPb3(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56674300
_cell_length_b 7.01357900
_cell_length_c 10.39222956
_cell_angle_alpha 77.14313780
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_CuPb3(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01357900
_cell_length_b 5.56674300
_cell_length_c 10.39222956
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.85686220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
5.19611478
],
[
2.7833715,
0,
5.19611478
],
[
4.17505725,
4.377057190575016,
8.936759477714794
],
[
1.3916857499999997,
2.4606843854983813,
-0.10516457325666112
],
[
4.17505725,
0.7407735713854875,
8.267505316438175
],
[
1.3... | [
[
5.566743,
0,
3.408646998312967e-16
],
[
-4.186909167267532e-16,
6.837741576073397,
-1.5606346555418689
],
[
0,
0,
10.39222956
]
] | [
29,
29,
82,
82,
82,
82,
82,
82,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.322881 | 0 | 0.045694 | 11 | 11 | [
"Cl",
"Cu",
"O",
"Pb"
] |
mp-3093 | mp-3093 | ErB2Ru3 | # generated using pymatgen
data_ErB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49333331
_cell_length_b 5.49333331
_cell_length_c 3.03455300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999170
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49333331
_cell_length_b 5.49333331
_cell_length_c 3.03455300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.214260322534322e-15,
3.171577730535822,
-4.5944211460301354e-7
],
[
3.0345530000000003,
1.5857888652679106,
2.746666425278943
],
[
1.5172765000000008,
2.3786832979018664,
1.3733329829184142
],
[
1.5172765000000008,
2.3786832979... | [
[
3.034553,
0,
1.858127809146499e-16
],
[
1.821390483801483e-15,
4.757366595803733,
-2.7466673441631713
],
[
0,
0,
5.49333331
]
] | [
68,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.48173 | 0 | 0 | 191 | 191 | [
"Er",
"B",
"Ru"
] |
mp-1217271 | mp-1217271 | Th2PNO | # generated using pymatgen
data_Th2PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03717156
_cell_length_b 4.03717156
_cell_length_c 6.86415900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2PNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03717156
_cell_length_b 4.03717156
_cell_length_c 6.86415900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0185860015092274,
1.1654310008358766,
4.962690858774001
],
[
-3.7144998199580296e-16,
2.3308620016717536,
1.8928948066350009
],
[
0,
0,
6.805223330826
],
[
2.0185860015092274,
1.1654310008358766,
2.596251451047001
],
[
-3.7144998199580296e-16,
... | [
[
4.037172003018454,
0,
1.1436377509798228e-15
],
[
-2.018586001509227,
3.4962930025076298,
2.472054614281363e-16
],
[
0,
0,
6.864159
]
] | [
90,
90,
15,
7,
8
] | [
1,
1,
1
] | -2.5294 | 1.3129 | 0 | 156 | 156 | [
"N",
"O",
"P",
"Th"
] |
mp-8299 | mp-8299 | Sr4As2O | # generated using pymatgen
data_Sr4As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92487298
_cell_length_b 8.92487298
_cell_length_c 8.92487298
_cell_angle_alpha 148.24408345
_cell_angle_beta 148.24408345
_cell_angle_gamma 45.52517822
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr4As2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88349800
_cell_length_b 4.88349800
_cell_length_c 16.45953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.908993554131403,
3.1546937862282314,
1.3021589592118326
],
[
1.4081479459211375,
1.5270833339518626,
4.950569243310359
],
[
2.3485880492556634,
2.3937204518331064e-17,
-0.6680361942423502
],
[
-0.1900172992293933,
2.340888560090047,
8.256836785503447
... | [
[
4.697176098511327,
0,
-1.3360723884847003
],
[
-0.3800345984587866,
4.681777120180094,
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],
[
0,
0,
8.924872980000002
]
] | [
38,
38,
38,
38,
33,
33,
8
] | [
1,
1,
1
] | -1.705869 | 1.2166 | 0 | 139 | 139 | [
"Sr",
"As",
"O"
] |
mp-754110 | mp-754110 | SmAgO2 | # generated using pymatgen
data_SmAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65861789
_cell_length_b 3.65861789
_cell_length_c 12.53514700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65861789
_cell_length_b 3.65861789
_cell_length_c 12.53514700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
6.2675735
],
[
1.8293090016824898,
1.0561520009181895,
9.401360250000002
],
[
-4.504060457310077e-16,
2.112304001836379,
3.1337867500000005
],
[
1.8293090016824898,
1.0561520009181895,
11.479411849366
],
[
1.829... | [
[
3.6586180033649796,
0,
1.036402130484974e-15
],
[
-1.8293090016824909,
3.168456002754569,
2.2402573441458715e-16
],
[
0,
0,
12.535147
]
] | [
62,
62,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.542336 | 2.57 | 0 | 194 | 194 | [
"Sm",
"Ag",
"O"
] |
mp-1188549 | mp-1188549 | Ho7PtI12 | # generated using pymatgen
data_Ho7PtI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74474506
_cell_length_b 9.74474506
_cell_length_c 9.74474499
_cell_angle_alpha 107.23924434
_cell_angle_beta 107.23924434
_cell_angle_gamma 107.23924807
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho7PtI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.69092978
_cell_length_b 15.69092978
_cell_length_c 10.77147516
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.573623761788019,
5.05947500062134,
4.5632353804286225
],
[
2.4319373712316485,
6.775558633961321,
1.1056346594685127
],
[
5.39693683183352,
4.465190542566777,
1.9950160434472728
],
[
2.8133798802223775,
3.381705887331777,
-0.5944403484642219
],
[
... | [
[
9.30696818544909,
0,
-2.8879749790177995
],
[
-3.9199645434386943,
8.441180887953118,
-2.8879749790177995
],
[
0,
0,
9.74474499
]
] | [
67,
67,
67,
67,
67,
67,
67,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.503222 | 0.092 | 0 | 148 | 148 | [
"Ho",
"I",
"Pt"
] |
mp-973796 | mp-973796 | PmHo | # generated using pymatgen
data_PmHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64312406
_cell_length_b 3.64312406
_cell_length_c 5.76881100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000105
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmHo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64312406
_cell_length_b 3.64312406
_cell_length_c 5.76881100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
1.8215620010904554,
1.0516793339297457,
2.884405500000001
]
] | [
[
3.64312400218091,
0,
1.0320130371655465e-15
],
[
-1.821562001090455,
3.1550380017892374,
2.230770109487855e-16
],
[
0,
0,
5.768811
]
] | [
61,
67
] | [
1,
1,
1
] | 0.025712 | 0 | 0.025712 | 187 | 187 | [
"Ho",
"Pm"
] |
mp-7251 | mp-7251 | Ba2YNbO6 | # generated using pymatgen
data_Ba2YNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05623806
_cell_length_b 6.05623806
_cell_length_c 6.05623806
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2YNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56481400
_cell_length_b 8.56481400
_cell_length_c 8.56481400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.244856011326184,
3.708673251955773,
9.084357090000001
],
[
1.7482853371087284,
1.2362244173185921,
3.028119030000001
],
[
0,
0,
0
],
[
3.4965706742174563,
2.4724488346371825,
6.05623806
],
[
5.151378690921655,
3.6425748048105833,
6.0562... | [
[
5.244856011326185,
0,
3.028119030000001
],
[
1.748285337108727,
4.944897669274364,
3.0281190300000005
],
[
0,
0,
6.056238059999999
]
] | [
56,
56,
39,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.448951 | 2.8555 | 0 | 225 | 225 | [
"Ba",
"Y",
"Nb",
"O"
] |
mp-1228774 | mp-1228774 | CsZnNiF6 | # generated using pymatgen
data_CsZnNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42049359
_cell_length_b 7.42049359
_cell_length_c 7.42049359
_cell_angle_alpha 120.78777083
_cell_angle_beta 119.74887602
_cell_angle_gamma 89.53824892
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsZnNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33196200
_cell_length_b 7.44864200
_cell_length_c 10.53636399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.238875385065491,
0.7758154745649795,
7.381070869372885
],
[
4.260103993654841,
5.306435764635514,
7.34371104410347
],
[
4.249489689360166,
3.0411256196002463,
3.652144161679659
],
[
1.0621310642538828,
3.0411256196002463,
9.261516090785
],
[
0,... | [
[
6.374717250212566,
0,
3.6222433220233965
],
[
2.1242621285077656,
6.082251239200493,
3.6820450013359207
],
[
0,
0,
7.420493590117038
]
] | [
55,
55,
30,
30,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.448042 | 0.0419 | 0.004478 | 74 | 74 | [
"Cs",
"F",
"Ni",
"Zn"
] |
mp-1207380 | mp-1207380 | ZrIn | # generated using pymatgen
data_ZrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16359200
_cell_length_b 3.16359200
_cell_length_c 4.45769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16359200
_cell_length_b 3.16359200
_cell_length_c 4.45769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
0,
0,
0
],
[
1.581796,
1.581796,
2.2288475
]
] | [
[
3.163592,
0,
1.9371414083040867e-16
],
[
-1.9371414083040867e-16,
3.163592,
1.9371414083040867e-16
],
[
0,
0,
4.457695
]
] | [
40,
49
] | [
1,
1,
1
] | -0.314468 | 0 | 0 | 123 | 123 | [
"In",
"Zr"
] |
mp-1225669 | mp-1225669 | Eu2TiCuO6 | # generated using pymatgen
data_Eu2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61968600
_cell_length_b 5.44761400
_cell_length_c 9.45412630
_cell_angle_alpha 55.08434304
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2TiCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44761400
_cell_length_b 5.61968600
_cell_length_c 9.45412630
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.91565696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.660574525390016,
5.326130462418001,
1.9345827981181207
],
[
0.06320252262207296,
2.5162874624180005,
1.9544039692929258
],
[
2.786979570634161,
0.29355553758200004,
5.843390736703973
],
[
5.384351573402104,
3.1033985375819997,
5.8235695655291675
],
... | [
[
5.447554096024176,
0,
0.0255472872573223
],
[
-3.441065236056596e-16,
5.619686,
3.441065236056596e-16
],
[
0,
0,
7.752426247564771
]
] | [
63,
63,
63,
63,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.808374 | 0 | 0.071615 | 14 | 14 | [
"Cu",
"Eu",
"O",
"Ti"
] |
mp-556491 | mp-556491 | NaLiV2O6 | # generated using pymatgen
data_NaLiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95554002
_cell_length_b 6.95554002
_cell_length_c 5.91184589
_cell_angle_alpha 75.30011700
_cell_angle_beta 75.30011700
_cell_angle_gamma 83.22738006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLiV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40047200
_cell_length_b 9.23841600
_cell_length_c 5.91184589
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.84090523
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8906687797994606,
1.9241624163750304,
5.5730210198275385
],
[
5.437218585084657,
4.792686992197762,
3.702948153517566
],
[
2.8975575578329393,
6.126042051444138,
1.7349573489815495
],
[
4.430329807051178,
0.5908073571286543,
7.541011824363555
],
[
... | [
[
5.718340952181718,
0,
1.5001661846980068
],
[
1.6095464127024004,
6.716849408572792,
0.8202629686470979
],
[
0,
0,
6.95554002
]
] | [
11,
11,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.39245 | 3.078 | 0.010945 | 15 | 15 | [
"Li",
"Na",
"O",
"V"
] |
mp-1223905 | mp-1223905 | K2Ti(TeO4)3 | # generated using pymatgen
data_K2Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21586812
_cell_length_b 7.21586812
_cell_length_c 7.21744300
_cell_angle_alpha 60.34833470
_cell_angle_beta 60.34833470
_cell_angle_gamma 60.37391754
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2Ti(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47463800
_cell_length_b 7.25661200
_cell_length_c 7.21744300
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.91365643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.0325777901791657,
1.0283614437741169,
5.422151938596077
],
[
7.031466369807307,
5.283901616235356,
8.935042091020966
],
[
4.1603817884355525,
2.9751872649166087,
3.5698755148085217
],
[
3.1322220575648294,
0.0074456327842752235,
1.7910960850700588
],... | [
[
6.270944229859083,
0,
3.569875514808521
],
[
2.0723406565790947,
5.918627014527292,
3.569875514808521
],
[
0,
0,
7.217443
]
] | [
19,
19,
22,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.98864 | 1.5201 | 0 | 5 | 5 | [
"K",
"O",
"Te",
"Ti"
] |
mp-1217005 | mp-1217005 | USi3Ni2 | # generated using pymatgen
data_USi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.11435837
_cell_length_b 12.11435837
_cell_length_c 12.11435837
_cell_angle_alpha 161.53109909
_cell_angle_beta 161.53109909
_cell_angle_gamma 26.23461329
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_USi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88809600
_cell_length_b 3.88809600
_cell_length_c 23.59652800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1770952940215658,
3.262214761401875,
7.427164589537262
],
[
0.5591693695501416,
0.5741504118251578,
3.439311717812106
],
[
3.6015508301480876,
1.7277799467010861,
10.037885017302637
],
[
1.6319770621740193,
3.6459625333146026,
10.037885016978368
],
... | [
[
3.837706099759922,
0,
-0.6239410310010463
],
[
-0.10144143618821387,
3.8363651732270334,
-0.6239410316495843
],
[
0,
0,
12.11435837
]
] | [
92,
92,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.467653 | 0 | 0.023751 | 139 | 139 | [
"Ni",
"Si",
"U"
] |
mp-1183163 | mp-1183163 | AlFeIr2 | # generated using pymatgen
data_AlFeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27345499
_cell_length_b 4.27345499
_cell_length_c 4.27345499
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlFeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04357801
_cell_length_b 6.04357801
_cell_length_c 6.04357801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4672803888462504,
1.744630694041764,
4.273454990000001
],
[
0,
0,
0
],
[
3.700920583269374,
2.616946041062647,
6.410182485000001
],
[
1.2336401944231257,
0.872315347020881,
2.1367274950000015
]
] | [
[
3.700920583269374,
0,
2.1367274950000006
],
[
1.2336401944231241,
3.48926138808353,
2.1367274950000006
],
[
0,
0,
4.27345499
]
] | [
13,
26,
77,
77
] | [
1,
1,
1
] | -0.485892 | 0 | 0.017961 | 225 | 225 | [
"Al",
"Fe",
"Ir"
] |
mp-10056 | mp-10056 | UCo3B2 | # generated using pymatgen
data_UCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97733787
_cell_length_b 4.97733787
_cell_length_c 3.00705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999826
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97733787
_cell_length_b 4.97733787
_cell_length_c 3.00705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.503525500000001,
2.15525055710802,
3.7330033370477818
],
[
1.503525500000001,
2.15525055710802,
1.2443344020477813
],
[
1.5035255,
9.744484205486718e-17,
2.488668935
],
[
3.0070510000000006,
1.4368337047386806,
2.4886688913... | [
[
3.007051,
0,
1.841287691011424e-16
],
[
1.650304964257727e-15,
4.31050111421604,
-2.4886690659044377
],
[
0,
0,
4.97733787
]
] | [
92,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.441748 | 0 | 0 | 191 | 191 | [
"U",
"Co",
"B"
] |
mp-758594 | mp-758594 | Li(Fe3P2)2 | # generated using pymatgen
data_Li(Fe3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70236667
_cell_length_b 6.70236667
_cell_length_c 3.23213800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000666
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li(Fe3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70236667
_cell_length_b 6.70236667
_cell_length_c 3.23213800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.481507898456012e-15,
3.8696129414400766,
4.4979967642012867e-7
],
[
1.616069000000001,
2.7111862632258674,
4.695912986980847
],
[
1.616069000000001,
2.711186263225867,
2.0064610156766176
],
[
1.6160690000000002,
0.38205269012778975,
3.351186730592734
... | [
[
3.232138,
0,
1.979113728051264e-16
],
[
2.222261847684018e-15,
5.804419412160115,
-3.351182660300486
],
[
0,
0,
6.70236667
]
] | [
3,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.522014 | 0 | 0.017151 | 187 | 187 | [
"Li",
"Fe",
"P"
] |
mp-1187155 | mp-1187155 | SrCa3 | # generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28084346
_cell_length_b 6.28084346
_cell_length_c 6.28084346
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SrCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88245400
_cell_length_b 8.88245400
_cell_length_c 8.88245400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
5.43936999355335,
3.8462154078242006,
9.42126519
],
[
1.813123331184452,
1.282071802608065,
3.1404217300000004
],
[
3.626246662368901,
2.5641436052161337,
6.280843460000001
]
] | [
[
5.43936999355335,
0,
3.140421730000001
],
[
1.81312333118445,
5.128287210432267,
3.1404217300000004
],
[
0,
0,
6.280843459999999
]
] | [
38,
20,
20,
20
] | [
1,
1,
1
] | 0.035104 | 0 | 0.035104 | 225 | 225 | [
"Ca",
"Sr"
] |
mp-1079717 | mp-1079717 | Sr2Ti2Sb2OF2 | # generated using pymatgen
data_Sr2Ti2Sb2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06611313
_cell_length_b 11.06611313
_cell_length_c 11.06611313
_cell_angle_alpha 158.58056444
_cell_angle_beta 158.58056444
_cell_angle_gamma 30.47348073
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Sr2Ti2Sb2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11290400
_cell_length_b 4.11290400
_cell_length_c 21.35423800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.2350815771939145,
1.280078685406459,
6.530413230555687
],
[
2.6616279784020356,
2.7585977368189636,
3.0070710919397388
],
[
2.0206312629920333,
3.2815490372990706e-17,
-0.38215720200116515
],
[
-0.07227648519405815,
2.019338211112711,
-0.38215720175112... | [
[
4.041262525984067,
0,
-0.7643144040023305
],
[
-0.1445529703881163,
4.038676422225422,
-0.7643144035022436
],
[
0,
0,
11.06611313
]
] | [
38,
38,
22,
22,
51,
51,
8,
9,
9
] | [
1,
1,
1
] | -2.448923 | 0 | 0 | 139 | 139 | [
"F",
"O",
"Sb",
"Sr",
"Ti"
] |
mp-11919 | mp-11919 | Sr(BeN)2 | # generated using pymatgen
data_Sr(BeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50992225
_cell_length_b 5.50992225
_cell_length_c 5.50992225
_cell_angle_alpha 118.67433152
_cell_angle_beta 118.67433152
_cell_angle_gamma 92.31188309
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(BeN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61995600
_cell_length_b 5.61995600
_cell_length_c 7.63342400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.351207890718002,
3.3942756680923623,
3.96574302460975
],
[
4.05045611900492,
1.1314252226974542,
-1.3219143412769847
],
[
-1.5494567629702645,
3.9496470529056342,
1.2107818996734636
],
[
1.2486554426368468,
1.6867966075107264,
-0.7034253440010534
],... | [
[
4.834192082577587,
0,
-2.643828682813568
],
[
-3.1349438542906696,
4.525700890789817,
-0.22226488385366652
],
[
0,
0,
5.50992225
]
] | [
38,
38,
4,
4,
4,
4,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.199266 | 1.8808 | 0 | 140 | 140 | [
"Sr",
"Be",
"N"
] |
mp-1190124 | mp-1190124 | Bi2O3 | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70355300
_cell_length_b 5.82929500
_cell_length_c 11.85341100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70355300
_cell_length_b 5.82929500
_cell_length_c 11.85341100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.28824045796099995,
1.082097860145,
7.443527238614999
],
[
3.1400169579610004,
1.832549639855,
10.336589261385
],
[
5.415312542039,
1.832549639855,
1.5168217386150002
],
[
2.5635360420390003,
1.082097860145,
4.409883761385
],
[
5.415312542039,
... | [
[
5.703553,
0,
3.4924189626086423e-16
],
[
-3.5694137315178354e-16,
5.829295,
3.5694137315178354e-16
],
[
0,
0,
11.853411
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.623264 | 1.7453 | 0.018464 | 60 | 60 | [
"Bi",
"O"
] |
mp-1216866 | mp-1216866 | TlV(CrS2)4 | # generated using pymatgen
data_TlV(CrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14386317
_cell_length_b 9.14386317
_cell_length_c 8.62899222
_cell_angle_alpha 75.95284216
_cell_angle_beta 75.95284216
_cell_angle_gamma 21.91152945
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TlV(CrS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.95441799
_cell_length_b 3.47560200
_cell_length_c 8.62899222
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.31344064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.005253455672934,
8.343286348040694,
6.3808075910254995
],
[
0.3395386607497506,
3.967573098582734,
1.7540037792250296
],
[
2.6504078648006812,
1.380798648262573,
4.547730597504588
],
[
0.3650806436628017,
6.9727969718318175,
1.8859496803470555
],
[... | [
[
3.4122563891619073,
0,
-0.660541886074335
],
[
-0.40543861293990396,
8.361128997320977,
-2.094432656858707
],
[
0,
0,
9.14386317
]
] | [
81,
23,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.013958 | 0 | 0.005698 | 8 | 8 | [
"Cr",
"S",
"Tl",
"V"
] |
mp-1220286 | mp-1220286 | Nd3GdAl4O12 | # generated using pymatgen
data_Nd3GdAl4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54896800
_cell_length_b 5.32420400
_cell_length_c 5.36188040
_cell_angle_alpha 89.91148980
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd3GdAl4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32420400
_cell_length_b 7.54896800
_cell_length_c 5.36188040
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.08851020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.730855189102406,
2.644626390373375,
7.548968
],
[
0.06356032181958987,
0.031002355480911167,
5.787363711028291e-18
],
[
2.60322880309531,
2.7101806619246758,
3.7744840000000006
],
[
5.259314597490208,
5.322753769512703,
3.7744840000000006
],
[
... | [
[
5.324204,
0,
3.260134693303767e-16
],
[
0.008282999583167333,
5.3618740022329945,
3.283204834635465e-16
],
[
0,
0,
7.548968
]
] | [
60,
60,
60,
64,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.672694 | 2.966 | 0.007279 | 6 | 6 | [
"Al",
"Gd",
"Nd",
"O"
] |
mp-1217093 | mp-1217093 | Ti2NbAl | # generated using pymatgen
data_Ti2NbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63817977
_cell_length_b 5.63817977
_cell_length_c 4.67509100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.97252074
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2NbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06106400
_cell_length_b 9.50893200
_cell_length_c 4.67509100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1687727500000002,
3.4184410163362124,
3.270491339466975
],
[
3.5063182499999996,
4.407943866477266,
1.71810461080916
],
[
3.50631825,
1.6926274244750128,
-0.012658290468087034
],
[
1.1687727500000005,
0.7031245743339596,
1.539728438189728
],
[
... | [
[
4.675091,
0,
2.8626676144362996e-16
],
[
-3.129626803131261e-16,
5.111068440811226,
-2.3803467210011116
],
[
0,
0,
5.63817977
]
] | [
22,
22,
22,
22,
41,
41,
13,
13
] | [
1,
1,
1
] | -0.276133 | 0 | 0 | 63 | 63 | [
"Al",
"Nb",
"Ti"
] |
mp-570175 | mp-570175 | Ce5Si3 | # generated using pymatgen
data_Ce5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46254299
_cell_length_b 8.46254299
_cell_length_c 8.46254299
_cell_angle_alpha 125.54009613
_cell_angle_beta 125.54009613
_cell_angle_gamma 80.64534733
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74429000
_cell_length_b 7.74429000
_cell_length_c 12.90389400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5775213515064612,
0.17641099917177547,
3.894281225880771
],
[
5.137858195489489,
2.22298974888886,
-1.5360745906278226
],
[
1.442000172770153,
3.143704165727828,
-0.25565598203954376
],
[
1.4850720314999672,
6.46381933062743,
-2.518736510812435
],
... | [
[
6.8860468662002585,
0,
-3.543499137088421
],
[
-1.8234534831938305,
6.640230329799206,
-3.5434991378432446
],
[
0,
0,
8.46254299
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.529749 | 0 | 0 | 140 | 140 | [
"Ce",
"Si"
] |
mp-3930 | mp-3930 | Sc2MnS4 | # generated using pymatgen
data_Sc2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50448891
_cell_length_b 7.50448891
_cell_length_c 7.50448891
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc2MnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61295000
_cell_length_b 10.61295000
_cell_length_c 10.61295000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.499078038478592,
2.2977710762343886,
11.256733365
],
[
7.582257711558358,
5.361465844546906,
9.3806111375
],
[
7.582257711558358,
5.361465844546906,
13.1328555925
],
[
4.332718692319062,
5.361465844546906,
11.256733365
],
[
4.332718692319062,
... | [
[
6.499078038478592,
0,
3.752244455000001
],
[
2.166359346159532,
6.127389536625036,
3.7522444550000005
],
[
0,
0,
7.50448891
]
] | [
21,
21,
21,
21,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.833095 | 0 | 0 | 227 | 227 | [
"Mn",
"S",
"Sc"
] |
mp-7129 | mp-7129 | Rb2Ti(CuS2)2 | # generated using pymatgen
data_Rb2Ti(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63214800
_cell_length_b 5.63214800
_cell_length_c 13.38336100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb2Ti(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63214800
_cell_length_b 5.63214800
_cell_length_c 13.38336100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.27893996078,
4.27893996078,
5.240190126712928e-16
],
[
1.3532080392199999,
4.27893996078,
6.6916805
],
[
4.27893996078,
1.35320803922,
6.6916805
],
[
1.35320803922,
1.35320803922,
1.657201893811239e-16
],
[
2.816074,
2.816074,
10.037520... | [
[
5.632148,
0,
3.4486960102620834e-16
],
[
-3.4486960102620834e-16,
5.632148,
3.4486960102620834e-16
],
[
0,
0,
13.383361
]
] | [
37,
37,
37,
37,
22,
22,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.276817 | 1.7443 | 0 | 132 | 132 | [
"Cu",
"Rb",
"S",
"Ti"
] |
mp-1213055 | mp-1213055 | CuPbF6 | # generated using pymatgen
data_CuPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33831559
_cell_length_b 5.39752690
_cell_length_c 5.64824452
_cell_angle_alpha 62.43248450
_cell_angle_beta 89.78553662
_cell_angle_gamma 62.64608588
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33831559
_cell_length_b 5.39752690
_cell_length_c 5.72870018
_cell_angle_alpha 60.92876796
_cell_angle_beta 64.58114511
_cell_angle_gamma 62.64608588
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.6691390965858726,
0,
2.834113140142041
],
[
0.9409117096215512,
0.4431703386175924,
1.6203368036267465
],
[
6.86811925449329,
3.6542643274967257,
6.545829935920781
],
[
1.548720490539298,
0.493548297837468,
4.61553387553515... | [
[
5.338278193171745,
0,
0.01998176028408175
],
[
2.4707527709430956,
4.097434666114318,
2.4979404592634458
],
[
0,
0,
5.64824452
]
] | [
29,
82,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.093299 | 0.2011 | 0 | 2 | 2 | [
"Cu",
"F",
"Pb"
] |
mp-1227326 | mp-1227326 | BiPb | # generated using pymatgen
data_BiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51636712
_cell_length_b 3.51636712
_cell_length_c 5.97043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998343
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51636712
_cell_length_b 3.51636712
_cell_length_c 5.97043200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.7581840003466582,
1.0150876669060067,
2.9852160000000008
],
[
0,
0,
0
]
] | [
[
3.5163680006933156,
0,
9.96105984318632e-16
],
[
-1.7581840003466573,
3.04526300071802,
2.1531538690674984e-16
],
[
0,
0,
5.970432
]
] | [
83,
82
] | [
1,
1,
1
] | 0.051447 | 0 | 0.051447 | 187 | 187 | [
"Bi",
"Pb"
] |
mp-13963 | mp-13963 | HfSiTe | # generated using pymatgen
data_HfSiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66266000
_cell_length_b 3.66266000
_cell_length_c 10.33823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66266000
_cell_length_b 3.66266000
_cell_length_c 10.33823000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1213662113412612e-16,
1.83133,
8.234369180309999
],
[
1.83133,
0,
2.10386081969
],
[
0,
0,
0
],
[
1.8313299999999997,
1.83133,
2.2427324226825224e-16
],
[
1.83133,
0,
6.83618560219
],
[
-1.1213662113412612e-16,
1.83133,
... | [
[
3.66266,
0,
2.2427324226825224e-16
],
[
-2.2427324226825224e-16,
3.66266,
2.2427324226825224e-16
],
[
0,
0,
10.33823
]
] | [
72,
72,
14,
14,
52,
52
] | [
1,
1,
1
] | -0.836738 | 0 | 0 | 129 | 129 | [
"Hf",
"Si",
"Te"
] |
mp-1104486 | mp-1104486 | Tm3Ge4 | # generated using pymatgen
data_Tm3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66226453
_cell_length_b 5.66226453
_cell_length_c 14.19931600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.43231022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01843400
_cell_length_b 10.58759400
_cell_length_c 14.19931600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.834937695854419e-16,
3.513101326700796,
8.479291941192
],
[
2.009216999223929,
1.7806956714590045,
5.720024058808002
],
[
3.834937695854419e-16,
3.513101326700796,
12.819682058808
],
[
2.009216999223929,
1.7806956714590045,
1.3796339411920004
],
[
... | [
[
4.018433998447857,
0,
1.1383297062918717e-15
],
[
-2.009216999223928,
5.2937969981598005,
3.467137066295046e-16
],
[
0,
0,
14.199316
]
] | [
69,
69,
69,
69,
69,
69,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.753847 | 0 | 0 | 63 | 63 | [
"Ge",
"Tm"
] |
mp-12659 | mp-12659 | Mn2Nb | # generated using pymatgen
data_Mn2Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81796468
_cell_length_b 4.81796468
_cell_length_c 7.90152100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000929
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81796468
_cell_length_b 4.81796468
_cell_length_c 7.90152100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5797713443979085,
0.7148709988649309,
1.975380250000002
],
[
-6.149091520865167e-16,
1.4297419977298615,
5.92614075
],
[
1.1707893426631217,
3.4576090038487264,
5.926140750000001
],
[
1.2381926590716616,
0.7148709988649306,
1.9753802500000013
],
[
... | [
[
4.817964003469571,
0,
1.364818123456232e-15
],
[
-2.4089820017347874,
4.172480002713657,
2.950152511883501e-16
],
[
0,
0,
7.901521
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
41,
41,
41,
41
] | [
1,
1,
1
] | -0.142947 | 0 | 0 | 194 | 194 | [
"Mn",
"Nb"
] |
mp-1205934 | mp-1205934 | Ba2YbMoO6 | # generated using pymatgen
data_Ba2YbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98442429
_cell_length_b 5.98442429
_cell_length_c 5.98442429
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2YbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46325399
_cell_length_b 8.46325399
_cell_length_c 8.46325399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.182663462164651,
3.6646964787043754,
8.976636435
],
[
1.7275544873882154,
1.2215654929014588,
2.9922121449999994
],
[
3.455108974776434,
2.4431309858029175,
5.98442429
],
[
0,
0,
0
],
[
2.525280412811525,
3.7581071488155646,
4.373913978... | [
[
5.182663462164652,
0,
2.9922121450000003
],
[
1.7275544873882174,
4.886261971605833,
2.992212145
],
[
0,
0,
5.98442429
]
] | [
56,
56,
70,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.97723 | 2.2667 | 0 | 225 | 225 | [
"Ba",
"Mo",
"O",
"Yb"
] |
mp-10298 | mp-10298 | Sm(SiPt)2 | # generated using pymatgen
data_Sm(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25514300
_cell_length_b 4.25514300
_cell_length_c 9.83763200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25514300
_cell_length_b 4.25514300
_cell_length_c 9.83763200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3027618137160667e-16,
2.1275715,
7.32790451232
],
[
2.1275715,
0,
2.5097274876799998
],
[
-1.3027618137160667e-16,
2.1275715,
1.303968283968
],
[
2.1275715,
2.1275715,
4.918816
],
[
2.1275715,
0,
8.533663716031999
],
[
0,
0... | [
[
4.255143,
0,
2.6055236274321334e-16
],
[
-2.6055236274321334e-16,
4.255143,
2.6055236274321334e-16
],
[
0,
0,
9.837632
]
] | [
62,
62,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.078883 | 0 | 0 | 129 | 129 | [
"Pt",
"Si",
"Sm"
] |
mp-486 | mp-486 | NiP2 | # generated using pymatgen
data_NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28806568
_cell_length_b 4.28806568
_cell_length_c 5.63444708
_cell_angle_alpha 68.34815826
_cell_angle_beta 68.34815826
_cell_angle_gamma 81.79605395
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | # generated using pymatgen
data_NiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48249200
_cell_length_b 5.61492000
_cell_length_c 5.63444708
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.21773826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.015135870476297759,
1.9926988813693438,
3.608298057736955
],
[
1.9927563640309143,
3.160968822124947e-19,
0.7910745177369546
],
[
2.3414383654405966,
3.2313485498352397,
5.957966131448951
],
[
0.7667448647438463,
1.6685704667235692,
5.658002559498867
... | [
[
3.9855127280618285,
0,
1.5821490354739092
],
[
0.030271740952595518,
3.9853977627386876,
1.5821490354739092
],
[
0,
0,
5.63444708
]
] | [
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.360693 | 0.5831 | 0.010903 | 15 | 15 | [
"Ni",
"P"
] |
mp-1522933 | mp-1522933 | BaSrGdNbO6 | # generated using pymatgen
data_BaSrGdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05357051
_cell_length_b 6.05357051
_cell_length_c 6.05357051
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrGdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56104152
_cell_length_b 8.56104152
_cell_length_c 8.56104152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.747515281753441,
1.2356799059549781,
3.026785255
],
[
5.242545845260322,
3.7070397178649337,
9.080355765
],
[
0,
0,
0
],
[
3.4950305635068806,
2.4713598119099562,
6.05357051
],
[
2.6714219278755293,
3.636118314507414,
4.6270385075340155... | [
[
5.242545845260321,
0,
3.0267852549999996
],
[
1.7475152817534416,
4.942719623819911,
3.026785254999999
],
[
0,
0,
6.05357051
]
] | [
56,
38,
64,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.385849 | 2.6155 | 0.045853 | 216 | 216 | [
"Ba",
"Gd",
"Nb",
"O",
"Sr"
] |
mp-19947 | mp-19947 | Pu2SnPt2 | # generated using pymatgen
data_Pu2SnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68883400
_cell_length_b 7.68883400
_cell_length_c 3.65404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pu2SnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68883400
_cell_length_b 7.68883400
_cell_length_c 3.65404200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8270209999999996,
2.5319484138679997,
6.376365413868001
],
[
1.8270209999999993,
6.376365413868001,
5.156885586132001
],
[
1.8270209999999998,
1.3124685861319998,
2.531948413868
],
[
1.8270209999999998,
5.156885586132,
1.3124685861320002
],
[
3... | [
[
3.654042,
0,
2.2374554196249966e-16
],
[
-4.70805297363767e-16,
7.688834,
4.70805297363767e-16
],
[
0,
0,
7.688834
]
] | [
94,
94,
94,
94,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.773047 | 0 | 0 | 127 | 127 | [
"Pt",
"Pu",
"Sn"
] |
mp-861511 | mp-861511 | PuP3 | # generated using pymatgen
data_PuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57965031
_cell_length_b 5.57965031
_cell_length_c 5.36085700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000365
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PuP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57965031
_cell_length_b 5.57965031
_cell_length_c 5.36085700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.3402142500000014,
3.2214124899794956,
2.0521853221249127e-7
],
[
4.020642750000001,
1.6107062449897478,
2.7898252576092673
],
[
4.020642750000002,
3.8866035657416065,
-1.152144534742845
],
[
4.020642750000001,
1.8910303384552734,
1.2046717795486866e-7
... | [
[
5.360857,
0,
3.2825781828683416e-16
],
[
1.8500098538201732e-15,
4.832118734969243,
-2.7898248471722016
],
[
0,
0,
5.579650310000001
]
] | [
94,
94,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.547823 | 0 | 0.049005 | 194 | 194 | [
"P",
"Pu"
] |
mp-972204 | mp-972204 | V2MoRu | # generated using pymatgen
data_V2MoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29822777
_cell_length_b 4.29822777
_cell_length_c 4.29822777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2MoRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07861201
_cell_length_b 6.07861201
_cell_length_c 6.07861201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.722374440071736,
2.6321162086902024,
6.447341655
],
[
1.2407914800239122,
0.8773720695634012,
2.1491138849999993
],
[
2.481582960047824,
1.7547441391268015,
4.298227769999999
],
[
0,
0,
0
]
] | [
[
3.7223744400717367,
0,
2.1491138850000002
],
[
1.240791480023911,
3.509488278253603,
2.1491138850000007
],
[
0,
0,
4.298227769999999
]
] | [
23,
23,
42,
44
] | [
1,
1,
1
] | -0.261646 | 0 | 0 | 225 | 225 | [
"Mo",
"Ru",
"V"
] |
mp-974769 | mp-974769 | EuNiGe3 | # generated using pymatgen
data_EuNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86383472
_cell_length_b 5.86383472
_cell_length_c 5.86383472
_cell_angle_alpha 136.39496141
_cell_angle_beta 136.39496141
_cell_angle_gamma 63.37030621
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_EuNiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35575800
_cell_length_b 4.35575800
_cell_length_c 9.97962800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0028535182963821642,
0.003353343363858778,
0.007133395038049303
],
[
1.1776809713728282,
1.383964727018849,
2.9440370535724476
],
[
0.518284414263163,
2.9853538504296093,
1.2956382564093296
],
[
2.8639500578915245,
0.9893161338470029,
1.295638256547108... | [
[
4.0441884390939355,
0,
-1.617766244832874
],
[
-0.6471428481627882,
3.992075433165213,
-1.617766245108432
],
[
0,
0,
5.86383472
]
] | [
63,
28,
32,
32,
32
] | [
1,
1,
1
] | -0.521271 | 0 | 0 | 107 | 107 | [
"Eu",
"Ge",
"Ni"
] |
mp-14024 | mp-14024 | Zr3O | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17438277
_cell_length_b 6.17438277
_cell_length_c 6.17438281
_cell_angle_alpha 54.71024029
_cell_angle_beta 54.71024029
_cell_angle_gamma 54.71024202
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67430993
_cell_length_b 5.67430993
_cell_length_c 15.70075304
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.648907914945347,
4.273402258527449,
5.454649709161258
],
[
2.2362962056510782,
0.4163568101139866,
5.934471776387086
],
[
1.831497460809389,
3.517319301481076,
6.817796360638219
],
[
4.538711484285064,
1.9285227242067313,
7.658516529910123
],
[
... | [
[
5.039783475451332,
0,
2.6073693377741716
],
[
1.845420645145093,
4.689759068641435,
2.6073693377741716
],
[
0,
0,
6.17438281
]
] | [
40,
40,
40,
40,
40,
40,
8,
8
] | [
1,
1,
1
] | -1.544842 | 0 | 0.000419 | 167 | 167 | [
"Zr",
"O"
] |
mp-1227588 | mp-1227588 | Ca4Mn3SbO12 | # generated using pymatgen
data_Ca4Mn3SbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41025988
_cell_length_b 5.50341389
_cell_length_c 7.71371350
_cell_angle_alpha 90.13415322
_cell_angle_beta 89.93801744
_cell_angle_gamma 89.98574124
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca4Mn3SbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41025988
_cell_length_b 5.50341389
_cell_length_c 7.71371350
_cell_angle_alpha 90.13415322
_cell_angle_beta 90.06198256
_cell_angle_gamma 90.01425876
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.37320790867762,
5.27512315882057,
5.648761363916032
],
[
0.03844314096259891,
0.2282039276172914,
2.0579193657408683
],
[
2.767291590454066,
2.472445861995107,
5.658575981892666
],
[
2.6443053829061363,
3.0309857890167367,
2.04809673069301
],
[
... | [
[
5.410256714211895,
0,
0.005852816648444634
],
[
0.0013835329008228556,
5.50339863062006,
-0.01288576621213893
],
[
0,
0,
7.7137135
]
] | [
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20,
20,
25,
25,
25,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.546518 | 0 | 0.028395 | 2 | 2 | [
"Ca",
"Mn",
"O",
"Sb"
] |
mp-1101976 | mp-1101976 | VNiAs | # generated using pymatgen
data_VNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02454600
_cell_length_b 3.69975700
_cell_length_c 7.12059400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69975700
_cell_length_b 6.02454600
_cell_length_c 7.12059400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.7748177499999995,
5.8629255044579995,
4.7711397685120005
],
[
2.77481775,
2.8506525044579996,
5.909751231488
],
[
0.92493925,
0.16162049554200095,
2.349454231487999
],
[
0.9249392499999998,
3.1738934955419995,
1.2108427685119993
],
[
2.77481774... | [
[
3.699757,
0,
2.265447783836507e-16
],
[
-3.688970487607995e-16,
6.024546,
3.688970487607995e-16
],
[
0,
0,
7.120594
]
] | [
23,
23,
23,
23,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.398438 | 0 | 0 | 62 | 62 | [
"As",
"Ni",
"V"
] |
mp-1220039 | mp-1220039 | OsPt4 | # generated using pymatgen
data_OsPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.49177505
_cell_length_b 11.49177505
_cell_length_c 11.49177531
_cell_angle_alpha 13.97675466
_cell_angle_beta 13.97675466
_cell_angle_gamma 13.97675188
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_OsPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79636229
_cell_length_b 2.79636229
_cell_length_c 34.13340203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4974030198404087,
1.4563195804005262,
2.609671296481715
],
[
0.832466292436747,
0.48543905491735045,
4.700493467117151
],
[
3.3100638755440395,
1.9302094199594904,
7.471738035811803
],
[
1.6451271481403777,
0.9593288944763148,
... | [
[
2.775587963673749,
0,
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],
[
1.3669422043070374,
2.415648474876841,
0.3402280964644773
],
[
0,
0,
11.49177531
]
] | [
76,
78,
78,
78,
78
] | [
1,
1,
1
] | 0.021595 | 0 | 0.021595 | 166 | 166 | [
"Os",
"Pt"
] |
mp-30275 | mp-30275 | BaP8 | # generated using pymatgen
data_BaP8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85995700
_cell_length_b 7.33009105
_cell_length_c 8.68997405
_cell_angle_alpha 86.36492096
_cell_angle_beta 83.75668124
_cell_angle_gamma 70.21503446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | # generated using pymatgen
data_BaP8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85995700
_cell_length_b 7.33009105
_cell_length_c 8.68997405
_cell_angle_alpha 86.36492096
_cell_angle_beta 83.75668124
_cell_angle_gamma 70.21503446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | [
[
6.6523968596457745,
4.584554178878656,
3.6445152985658233
],
[
2.6120051049103075,
2.31005138257676,
6.256224736786184
],
[
4.886008711872779,
4.611456929779455,
7.59384916065691
],
[
4.378393252683303,
2.283148631675961,
2.306890874695097
],
[
0... | [
[
6.819270776070416,
0,
0.7460268925990506
],
[
2.445131188485665,
6.894605561455416,
0.4647390927529559
],
[
0,
0,
8.68997405
]
] | [
56,
56,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.311634 | 0.9221 | 0.008135 | 2 | 2 | [
"Ba",
"P"
] |
mp-1105144 | mp-1105144 | LiVCuO4 | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20880800
_cell_length_b 5.75156700
_cell_length_c 6.07563402
_cell_angle_alpha 118.25070577
_cell_angle_beta 120.72777452
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75156700
_cell_length_b 6.20880800
_cell_length_c 8.71914599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3855690433509604,
2.52878212951218,
8.888421857998324
],
[
2.5332342831986057,
3.1881176035594235e-17,
4.399013103624829
],
[
1.985969216885376,
2.728844198906407,
5.417498293262399
],
[
4.785168869816544,
2.3287200601179534,
6.283711402734248
],
[... | [
[
5.066468566397211,
0,
2.722392187249658
],
[
1.704669520304709,
5.05756425902436,
2.90318348874699
],
[
0,
0,
6.07563402
]
] | [
3,
3,
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.942621 | 0.0422 | 0.060459 | 74 | 74 | [
"Cu",
"Li",
"O",
"V"
] |
mp-1101915 | mp-1101915 | Li2Cu2TeO6 | # generated using pymatgen
data_Li2Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21889795
_cell_length_b 5.21889795
_cell_length_c 5.45524065
_cell_angle_alpha 104.29642476
_cell_angle_beta 104.29642476
_cell_angle_gamma 112.43785564
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li2Cu2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80363441
_cell_length_b 8.67556401
_cell_length_c 5.45524065
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.36687435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.6379803222425573,
0.8506827388315662,
1.438873253808771
],
[
-0.9647325472427154,
3.609411733158274,
1.4388732538087707
],
[
0.11677877261274995,
2.9611860626937423,
4.166493578808771
],
[
2.5564690023870913,
1.498908409296098,
-1.2887470711912292
],... | [
[
5.057274641445749,
0,
-1.2887470711912292
],
[
-2.3840268664459074,
4.46009447198984,
-1.2887470711912292
],
[
0,
0,
5.45524065
]
] | [
3,
3,
29,
29,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.528014 | 0.0562 | 0.055622 | 12 | 12 | [
"Cu",
"Li",
"O",
"Te"
] |
mp-757871 | mp-757871 | Li3CoNi3O8 | # generated using pymatgen
data_Li3CoNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83593249
_cell_length_b 5.76211037
_cell_length_c 5.76210981
_cell_angle_alpha 60.00000248
_cell_angle_beta 60.41757753
_cell_angle_gamma 90.00000481
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3CoNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76211006
_cell_length_b 5.76211006
_cell_length_c 14.38461881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.203593698263976,
4.71450736107219,
7.184882873855746
],
[
0.8490473109419014,
2.3572536805360946,
4.340271863097051
],
[
0,
0,
2.9179664358428536
],
[
0,
0,
0
],
[
3.3545463873220744,
2.357253680536095,
2.8446110107586957
],
[
0... | [
[
5.0109981527603455,
0,
2.844611167008996
],
[
1.6980946218838031,
4.71450736107219,
2.844610854508395
],
[
0,
0,
5.835932871685708
]
] | [
3,
3,
3,
27,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.427609 | 0 | 0.018037 | 166 | 166 | [
"Co",
"Li",
"Ni",
"O"
] |
mp-19841 | mp-19841 | ErGeRu | # generated using pymatgen
data_ErGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39550200
_cell_length_b 6.99815600
_cell_length_c 7.25655300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39550200
_cell_length_b 6.99815600
_cell_length_c 7.25655300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0988754999999997,
3.414001417508,
1.3946659472820004
],
[
3.2966264999999995,
3.584154582492,
5.861887052718001
],
[
1.0988754999999994,
6.913079417508,
2.233610552718001
],
[
3.2966264999999995,
0.085076582492,
5.022942447282
],
[
1.0988754999... | [
[
4.395502,
0,
2.691468727472894e-16
],
[
-4.285134672666922e-16,
6.998156,
4.285134672666922e-16
],
[
0,
0,
7.256553
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.732836 | 0 | 0 | 62 | 62 | [
"Er",
"Ge",
"Ru"
] |
mp-19341 | mp-19341 | Tl2WO4 | # generated using pymatgen
data_Tl2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44006311
_cell_length_b 6.44006311
_cell_length_c 8.46381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999087
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2WO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44006311
_cell_length_b 6.44006311
_cell_length_c 8.46381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.220031999364028,
1.8590859995604343,
1.576495945871001
],
[
-9.030050776489389e-17,
3.7181719991208686,
6.887321054129001
],
[
0,
0,
4.2319085
],
[
0,
0,
0
],
[
3.220031999364028,
1.8590859995604343,
5.817096785930001
],
[
-9.03... | [
[
6.440063998728055,
0,
1.8243216544068095e-15
],
[
-3.220031999364028,
5.5772579986813025,
3.9434013369842244e-16
],
[
0,
0,
8.463817
]
] | [
81,
81,
81,
81,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.701234 | 3.385 | 0 | 164 | 164 | [
"O",
"Tl",
"W"
] |
mp-1079676 | mp-1079676 | LiBeH3 | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98787059
_cell_length_b 4.98787059
_cell_length_c 5.12892055
_cell_angle_alpha 80.75682973
_cell_angle_beta 80.75682973
_cell_angle_gamma 45.76518877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiBeH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19068599
_cell_length_b 3.87900800
_cell_length_c 5.12892055
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.04055869
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.269478564584465,
1.127059785401348,
1.6807392638485754
],
[
2.208982563263513,
3.3979036209539357,
2.647005005398863
],
[
0.47882474719388385,
2.0250116236121145,
4.008015390285615
],
[
2.418328745872932,
2.4999517827431665,
0.3197288789618247
],
[... | [
[
3.8790079973580966,
0,
2.3752073639157887e-16
],
[
-1.9395039986790483,
4.524963406355284,
-0.8011762807525625
],
[
0,
0,
5.12892055
]
] | [
3,
3,
4,
4,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.323021 | 4.6523 | 0.008698 | 5 | 5 | [
"Be",
"H",
"Li"
] |
mp-24102 | mp-24102 | VFeH2O5 | # generated using pymatgen
data_VFeH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56057200
_cell_length_b 5.70972824
_cell_length_c 6.76819061
_cell_angle_alpha 100.49305977
_cell_angle_beta 95.03978208
_cell_angle_gamma 107.19249355
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VFeH2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56057200
_cell_length_b 5.70972824
_cell_length_c 6.76819061
_cell_angle_alpha 100.49305977
_cell_angle_beta 95.03978208
_cell_angle_gamma 107.19249355
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.3197144640788004,
3.305135438106886,
4.343771386612358
],
[
3.433410634370529,
2.017469549165903,
0.8961021059003674
],
[
3.1370245686990494,
1.1535149528417588,
4.196745129831605
],
[
0.6161005297502808,
4.16909003443103,
1.0431283626811212
],
[
... | [
[
5.539074513202854,
0,
-0.4884818362749633
],
[
-1.785949414753524,
5.322604987272789,
-1.0398352812123113
],
[
0,
0,
6.76819061
]
] | [
23,
23,
26,
26,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.805575 | 1.9184 | 0.011243 | 2 | 2 | [
"Fe",
"H",
"O",
"V"
] |
mp-1205936 | mp-1205936 | HoMgPd | # generated using pymatgen
data_HoMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50699219
_cell_length_b 7.50699219
_cell_length_c 4.00799200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000169
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50699219
_cell_length_b 7.50699219
_cell_length_c 4.00799200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.007992000000001,
2.6692490074068926,
1.541091737936966
],
[
2.4890466295804304e-15,
6.501245831838011,
0.6713129683519194
],
[
4.0079920000000016,
3.8319968244311204,
5.294587867233451
],
[
2.0039960000000017,
4.888533788300611,
2.8223964908746204
],... | [
[
4.007992,
0,
2.4541872869040992e-16
],
[
2.489046629580431e-15,
6.501245831838012,
-3.753495903238831
],
[
0,
0,
7.50699219
]
] | [
67,
67,
67,
12,
12,
12,
46,
46,
46
] | [
1,
1,
1
] | -0.695701 | 0 | 0 | 189 | 189 | [
"Ho",
"Mg",
"Pd"
] |
mp-1217166 | mp-1217166 | Ti5S8 | # generated using pymatgen
data_Ti5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16743144
_cell_length_b 12.16743144
_cell_length_c 5.94890515
_cell_angle_alpha 76.73375627
_cell_angle_beta 76.73375627
_cell_angle_gamma 16.15716427
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.09337001
_cell_length_b 3.41980600
_cell_length_c 5.94890515
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.40168022
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.643439911220534,
5.275353854466467,
4.533191606429438
],
[
1.2633906487197535,
0.19856627714132424,
8.900896236843591
],
[
2.8555705384802303,
3.2002543735489843,
7.950761682417336
],
[
1.9313764044525366,
5.531407305481307,
1.4395878835484441
],
[... | [
[
3.3858687323033543,
0,
-0.4805892328547792
],
[
-0.19376658313860112,
5.786910999951149,
-1.3651329875142948
],
[
0,
0,
12.16743144
]
] | [
22,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.661542 | 0 | 0.035094 | 8 | 8 | [
"S",
"Ti"
] |
mp-20571 | mp-20571 | DySiPt | # generated using pymatgen
data_DySiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29229700
_cell_length_b 7.02332500
_cell_length_c 7.47899600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DySiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29229700
_cell_length_b 7.02332500
_cell_length_c 7.47899600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2192227499999997,
3.5345093762249995,
5.981738395780001
],
[
1.0730742499999995,
7.000478123775,
2.2422403957800006
],
[
3.2192227499999997,
0.022846876224999996,
5.236755604220001
],
[
1.0730742499999997,
3.488815623775,
1.4972576042200005
],
[
... | [
[
4.292297,
0,
2.628273891019893e-16
],
[
-4.300546240310792e-16,
7.023325,
4.300546240310792e-16
],
[
0,
0,
7.478996
]
] | [
66,
66,
66,
66,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.192179 | 0 | 0 | 62 | 62 | [
"Dy",
"Pt",
"Si"
] |
mp-1220639 | mp-1220639 | Nd2MnFe3Ge4 | # generated using pymatgen
data_Nd2MnFe3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05562500
_cell_length_b 4.05562500
_cell_length_c 10.40069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nd2MnFe3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05562500
_cell_length_b 4.05562500
_cell_length_c 10.40069400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
10.343521385082
],
[
2.0278125,
2.0278125,
5.2575196149179995
],
[
-1.241677043697996e-16,
2.0278125,
2.6001735
],
[
2.0278125,
0,
7.8005205
],
[
2.0278125,
0,
2.6001735
],
[
-1.241677043697996e-16,
2.0278125,
7.8005... | [
[
4.055625,
0,
2.483354087395992e-16
],
[
-2.483354087395992e-16,
4.055625,
2.483354087395992e-16
],
[
0,
0,
10.400694
]
] | [
60,
60,
25,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.454786 | 0 | 0 | 115 | 115 | [
"Fe",
"Ge",
"Mn",
"Nd"
] |
mp-1564 | mp-1564 | NaTl | # generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42891979
_cell_length_b 5.42891979
_cell_length_c 5.42891979
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67765200
_cell_length_b 7.67765200
_cell_length_c 7.67765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
4.70158245324808,
3.324520834999401,
8.143379685
],
[
0,
0,
0
],
[
1.5671941510826928,
1.1081736116664653,
2.714459894999998
],
[
3.1343883021653864,
2.2163472233329333,
5.428919789999998
]
] | [
[
4.70158245324808,
0,
2.7144598949999996
],
[
1.5671941510826932,
4.4326944466658675,
2.714459895
],
[
0,
0,
5.42891979
]
] | [
11,
11,
81,
81
] | [
1,
1,
1
] | -0.112678 | 0 | 0 | 227 | 227 | [
"Na",
"Tl"
] |
mp-3700 | mp-3700 | LiYF4 | # generated using pymatgen
data_LiYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57882284
_cell_length_b 6.57882284
_cell_length_c 6.57882284
_cell_angle_alpha 132.93477717
_cell_angle_beta 132.93477717
_cell_angle_gamma 68.75659490
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25346600
_cell_length_b 5.25346600
_cell_length_c 10.85936600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5190401061426383,
3.5468535057474693,
1.1918549371457534
],
[
1.9515436773603008,
2.364569003831646,
-2.0975564827278204
],
[
0,
0,
0
],
[
3.384047248577964,
1.182284501915823,
1.1918549373986067
],
[
0.12304677170614864,
2.767032835697815,... | [
[
4.8165508197956255,
0,
-2.097556482474967
],
[
-0.9134634650750241,
4.729138007663292,
-2.0975564829806737
],
[
0,
0,
6.57882284
]
] | [
3,
3,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.040134 | 7.8367 | 0 | 88 | 88 | [
"Li",
"Y",
"F"
] |
mp-865768 | mp-865768 | Ti2MnOs | # generated using pymatgen
data_Ti2MnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30857274
_cell_length_b 4.30857274
_cell_length_c 4.30857274
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2MnOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09324200
_cell_length_b 6.09324200
_cell_length_c 6.09324200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7313334468931254,
2.6384511831663033,
6.462859110000001
],
[
1.2437778156310417,
0.8794837277221015,
2.154286370000001
],
[
2.4875556312620843,
1.758967455444202,
4.308572740000001
],
[
0,
0,
0
]
] | [
[
3.731333446893125,
0,
2.1542863700000003
],
[
1.2437778156310417,
3.517934910888404,
2.1542863700000003
],
[
0,
0,
4.30857274
]
] | [
22,
22,
25,
76
] | [
1,
1,
1
] | -0.504275 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Os"
] |
mp-7935 | mp-7935 | USbTe | # generated using pymatgen
data_USbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31518600
_cell_length_b 4.31518600
_cell_length_c 9.09770500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_USbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31518600
_cell_length_b 4.31518600
_cell_length_c 9.09770500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
-1.3211446806563676e-16,
2.157593,
6.628715230869999
],
[
2.157593,
0,
2.4689897691300002
],
[
0,
0,
0
],
[
2.157593,
2.157593,
2.6422893613127353e-16
],
[
2.157593,
0,
5.7457465698
],
[
-1.3211446806563676e-16,
2.157593,
... | [
[
4.315186,
0,
2.6422893613127353e-16
],
[
-2.6422893613127353e-16,
4.315186,
2.6422893613127353e-16
],
[
0,
0,
9.097705
]
] | [
92,
92,
51,
51,
52,
52
] | [
1,
1,
1
] | -0.763968 | 0 | 0 | 129 | 129 | [
"U",
"Sb",
"Te"
] |
mvc-10206 | mvc-10206 | HoMgV2O6 | # generated using pymatgen
data_HoMgV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21294000
_cell_length_b 5.47437956
_cell_length_c 7.59234043
_cell_angle_alpha 89.79779393
_cell_angle_beta 89.91039254
_cell_angle_gamma 89.81820235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMgV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21294000
_cell_length_b 5.47437956
_cell_length_c 7.59234043
_cell_angle_alpha 89.79779393
_cell_angle_beta 89.91039254
_cell_angle_gamma 89.81820235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08512321504965978,
0.3756203300290615,
1.909328538761465
],
[
2.688322609817049,
2.3673414504032286,
5.706203000383382
],
[
2.5665825711108026,
3.01666125781279,
1.9149778771535735
],
[
5.145979483385635,
5.169595569165981,
5.709490585282837
],
[
... | [
[
5.212933624772145,
0,
0.008152749226545923
],
[
0.017339805541113088,
5.474318006690396,
0.019319930509339125
],
[
0,
0,
7.59234043
]
] | [
67,
67,
12,
12,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.986211 | 0.8822 | 0.055804 | 1 | 1 | [
"Ho",
"Mg",
"O",
"V"
] |
mp-1186553 | mp-1186553 | PmDyZn2 | # generated using pymatgen
data_PmDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11153633
_cell_length_b 5.11153633
_cell_length_c 5.11153633
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22880400
_cell_length_b 7.22880400
_cell_length_c 7.22880400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9511468760980515,
2.0867759683664286,
5.11153633
],
[
4.426720314147077,
3.130163952549643,
7.667304494999999
],
[
1.4755734380490255,
1.0433879841832139,
2.555768164999998
]
] | [
[
4.426720314147078,
0,
2.5557681649999995
],
[
1.475573438049025,
4.173551936732857,
2.5557681649999995
],
[
0,
0,
5.11153633
]
] | [
61,
66,
30,
30
] | [
1,
1,
1
] | -0.331991 | 0 | 0 | 225 | 225 | [
"Dy",
"Pm",
"Zn"
] |
mp-1103637 | mp-1103637 | EuBPt4 | # generated using pymatgen
data_EuBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58093793
_cell_length_b 5.58093793
_cell_length_c 7.64834100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999913
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58093793
_cell_length_b 5.58093793
_cell_length_c 7.64834100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.8241705
],
[
0,
0,
0
],
[
-2.5750119815459564e-15,
3.2221560020922597,
3.824170500000001
],
[
2.7904690016947917,
1.6110780010461299,
3.8241705000000015
],
[
-3.9968028886505635e-15,
4.833234003138389,
2.317745608299
],
[
... | [
[
5.580938003389585,
0,
1.5809510671782773e-15
],
[
-2.7904690016947966,
4.833234003138389,
3.4173388861072776e-16
],
[
0,
0,
7.648341
]
] | [
63,
63,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.677625 | 0 | 0 | 191 | 191 | [
"B",
"Eu",
"Pt"
] |
mp-1219748 | mp-1219748 | PtCl2 | # generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78584732
_cell_length_b 6.78584732
_cell_length_c 8.21880585
_cell_angle_alpha 74.13663064
_cell_angle_beta 74.13663064
_cell_angle_gamma 29.50862737
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12419200
_cell_length_b 3.45636800
_cell_length_c 8.21880585
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.41930481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7281839999186737,
0.3754534881296283,
6.07799807813793
],
[
2.783194610236552e-16,
5.919032297305382,
0.28593510514532416
],
[
2.93268115895633e-16,
1.9073550827025194,
5.827466278885292
],
[
1.728183999918673,
4.387130702732493,
0.5364669043979623
]... | [
[
3.4563679998373464,
0,
2.1164150038380728e-16
],
[
-1.7281839999186734,
6.2944857854350085,
-1.8548726667167463
],
[
0,
0,
8.21880585
]
] | [
78,
78,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.737648 | 1.1394 | 0.043805 | 12 | 12 | [
"Cl",
"Pt"
] |
mp-1217165 | mp-1217165 | Ti2V2GaS8 | # generated using pymatgen
data_Ti2V2GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02121083
_cell_length_b 7.02121083
_cell_length_c 7.02121083
_cell_angle_alpha 120.37816213
_cell_angle_beta 119.93141682
_cell_angle_gamma 89.73254267
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ti2V2GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98104000
_cell_length_b 7.02848800
_cell_length_c 9.95264000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.056936345278136,
4.788459894446066,
6.961740752198544
],
[
3.1447651819912696,
2.1902304901162073,
8.553784815266312
],
[
5.805958350479031,
2.2343401876874944,
6.973027204123435
],
[
3.162710300218287,
2.234340187687495,
5.4585557539182945
],
[
... | [
[
6.057244064230425,
0,
3.470549501132367
],
[
2.0156029073200137,
5.741207545397184,
3.503324472552725
],
[
0,
0,
7.021210829061936
]
] | [
22,
22,
23,
23,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.385872 | 0 | 0.002319 | 44 | 44 | [
"Ga",
"S",
"Ti",
"V"
] |
mp-675831 | mp-675831 | Bi2Pb3F12 | # generated using pymatgen
data_Bi2Pb3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32393100
_cell_length_b 4.33481385
_cell_length_c 17.25612757
_cell_angle_alpha 84.65213775
_cell_angle_beta 83.77876033
_cell_angle_gamma 60.31094164
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Bi2Pb3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32393100
_cell_length_b 4.33481385
_cell_length_c 17.25612757
_cell_angle_alpha 84.65213775
_cell_angle_beta 83.77876033
_cell_angle_gamma 60.31094164
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4875864067421276,
0.37337184848919797,
6.868898220793668
],
[
4.517714189062643,
2.4857123695364503,
3.685933649943344
],
[
0.19201265941887907,
0.16166418333776594,
17.1325008301874
],
[
2.7864803248818357,
1.772309676791274,
14.058178190309807
],
... | [
[
4.298466765289744,
0,
0.46857524524940203
],
[
2.1156793026828358,
3.761819274875298,
0.4040147837987853
],
[
0,
0,
17.25612757
]
] | [
83,
83,
82,
82,
82,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.679479 | 4.4227 | 0.04822 | 1 | 1 | [
"Bi",
"F",
"Pb"
] |
mp-761105 | mp-761105 | LiCo2OF3 | # generated using pymatgen
data_LiCo2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08527405
_cell_length_b 6.04389185
_cell_length_c 6.06239099
_cell_angle_alpha 118.92465833
_cell_angle_beta 89.98156269
_cell_angle_gamma 59.78227020
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCo2OF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44528495
_cell_length_b 6.08527405
_cell_length_c 6.06239099
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.04894768
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.423199386515195,
3.1134384792420997,
7.444159038836865
],
[
4.422930866885796,
3.1136774162242853,
4.413023282774985
],
[
1.851383255114664,
1.3052878444090315,
2.707645156382765
],
[
1.772431165602978,
3.1128112696638626,
5.9878413198035565
],
[
... | [
[
5.289955361998552,
0,
2.923183361090983
],
[
1.7897370803111596,
4.977853795525998,
2.9251415521324877
],
[
0,
0,
6.06239099
]
] | [
3,
3,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.20657 | 1.7483 | 0.072792 | 12 | 12 | [
"Co",
"F",
"Li",
"O"
] |
mp-1224937 | mp-1224937 | GdYCo4 | # generated using pymatgen
data_GdYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17649257
_cell_length_b 5.17649257
_cell_length_c 5.17649257
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdYCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32066600
_cell_length_b 7.32066600
_cell_length_c 7.32066600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9886493787475974,
2.1132942423013885,
5.176492569999999
],
[
4.482974068121396,
3.1699413634520837,
7.764738854999998
],
[
1.4943246893737985,
2.641529044518559,
2.588246284999999
],
[
0.747204185778202,
0.528353146694739,
1.2941956133959795
],
[
... | [
[
4.482974068121397,
0,
2.5882462849999994
],
[
1.4943246893737983,
4.226588484602779,
2.5882462849999994
],
[
0,
0,
5.17649257
]
] | [
64,
39,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.144122 | 0 | 0 | 216 | 216 | [
"Co",
"Gd",
"Y"
] |
mp-23736 | mp-23736 | LiMgH3 | # generated using pymatgen
data_LiMgH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28100426
_cell_length_b 5.28100426
_cell_length_c 5.28100402
_cell_angle_alpha 55.99935923
_cell_angle_beta 55.99935923
_cell_angle_gamma 55.99935305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMgH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95851019
_cell_length_b 4.95851019
_cell_length_c 13.31317297
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7186881543526715,
1.1808441681582755,
2.048578496686143
],
[
4.692845417618837,
3.22427261131072,
7.0169354582263805
],
[
5.943472598507733,
4.083530184799437,
4.664816367036205
],
[
2.9693153352415678,
2.0401017416469927,
4.97746342549597
],
[
... | [
[
4.37811792595784,
0,
2.3278549515402367
],
[
1.57019660057449,
4.086856886304889,
2.3278549515402367
],
[
0,
0,
5.28100402
]
] | [
3,
3,
12,
12,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.366064 | 4.043 | 0.008776 | 161 | 161 | [
"Li",
"Mg",
"H"
] |
mp-1102615 | mp-1102615 | CeTeCl | # generated using pymatgen
data_CeTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48385700
_cell_length_b 7.92849500
_cell_length_c 9.43356700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48385700
_cell_length_b 7.92849500
_cell_length_c 9.43356700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1209642499999999,
1.889209717095,
5.972117694257001
],
[
1.1209642499999997,
5.853457217094999,
8.178232805743
],
[
3.36289275,
6.039285282905,
3.4614493057430007
],
[
3.3628927500000003,
2.075037782905,
1.2553341942570002
],
[
1.12096424999999... | [
[
4.483857,
0,
2.7455705614422273e-16
],
[
-4.854803011902897e-16,
7.928495,
4.854803011902897e-16
],
[
0,
0,
9.433567
]
] | [
58,
58,
58,
58,
52,
52,
52,
52,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.104601 | 0.0103 | 0.02425 | 62 | 62 | [
"Ce",
"Cl",
"Te"
] |
mp-1079169 | mp-1079169 | Ba2NdIrO6 | # generated using pymatgen
data_Ba2NdIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07580795
_cell_length_b 6.07580795
_cell_length_c 6.07580795
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2NdIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59249001
_cell_length_b 8.59249001
_cell_length_c 8.59249001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7539346777384839,
1.2402191043871236,
3.037903975
],
[
5.261804033215452,
3.7206573131613716,
9.113711925
],
[
0,
0,
0
],
[
3.5078693554769678,
2.480438208774247,
6.07580795
],
[
5.12816122651049,
3.6261575782834905,
6.0758079500000015
... | [
[
5.261804033215452,
0,
3.037903975000001
],
[
1.7539346777384843,
4.960876417548496,
3.0379039750000008
],
[
0,
0,
6.07580795
]
] | [
56,
56,
60,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.693516 | 0 | 0 | 225 | 225 | [
"Ba",
"Ir",
"Nd",
"O"
] |
mp-7392 | mp-7392 | Na2AgSb | # generated using pymatgen
data_Na2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12289615
_cell_length_b 6.12289615
_cell_length_c 5.83357300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 99.44923257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91644000
_cell_length_b 9.34288000
_cell_length_c 5.83357300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.458393249999999,
5.8671450269617935,
1.0365017751538994
],
[
4.37517975,
0.172672338665931,
4.081176262421441
],
[
1.4583932499999992,
1.9856684765758679,
5.617370149672581
],
[
4.37517975,
4.0541488890518576,
-0.49969211209724085
],
[
5.833573... | [
[
5.833573,
0,
3.5720332510212116e-16
],
[
-3.698321502125296e-16,
6.039817365627725,
-1.0052181124246593
],
[
0,
0,
6.12289615
]
] | [
11,
11,
11,
11,
47,
47,
51,
51
] | [
1,
1,
1
] | -0.410224 | 0.6574 | 0 | 63 | 63 | [
"Ag",
"Na",
"Sb"
] |
mp-29138 | mp-29138 | KAuSe2 | # generated using pymatgen
data_KAuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90503900
_cell_length_b 7.90503900
_cell_length_c 3.75964800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90503900
_cell_length_b 7.90503900
_cell_length_c 3.75964800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7596479999999994,
3.9525195,
3.9525195000000006
],
[
0,
0,
0
],
[
3.7596479999999994,
3.9525195,
4.7223406216816225e-16
],
[
3.7596479999999994,
7.905039,
3.952519500000001
],
[
1.879824,
1.1868625554600003,
2.7656569445400008
],
[
... | [
[
3.759648,
0,
2.302120444560374e-16
],
[
-4.840440354242497e-16,
7.905039,
4.840440354242497e-16
],
[
0,
0,
7.905039
]
] | [
19,
19,
79,
79,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.822326 | 0.9754 | 0 | 127 | 127 | [
"K",
"Au",
"Se"
] |
mp-555506 | mp-555506 | ZrCrF6 | # generated using pymatgen
data_ZrCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88146106
_cell_length_b 5.88146106
_cell_length_c 5.88146106
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31764200
_cell_length_b 8.31764200
_cell_length_c 8.31764200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3956631262193016,
2.401096423174779,
5.88146106
],
[
0,
0,
0
],
[
4.229811168838198,
1.2214329482761643,
4.436674269149941
],
[
1.727367040981506,
1.2214329482761643,
5.88146106
],
[
2.561515083600404,
3.5807598980733952,
7.326247850850... | [
[
5.093494689328953,
0,
2.9407305299999997
],
[
1.6978315631096508,
4.802192846349559,
2.94073053
],
[
0,
0,
5.8814610599999995
]
] | [
40,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.507316 | 0 | 0.053419 | 225 | 225 | [
"Zr",
"Cr",
"F"
] |
mp-570216 | mp-570216 | Sm(AsPd)2 | # generated using pymatgen
data_Sm(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07481660
_cell_length_b 6.07481660
_cell_length_c 6.07481660
_cell_angle_alpha 138.79027626
_cell_angle_beta 138.79027626
_cell_angle_gamma 59.69478400
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(AsPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27571200
_cell_length_b 4.27571200
_cell_length_c 10.53803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.3104230359518019,
1.5108282265889752,
3.485425939666938
],
[
2.1260400600933504,
2.451178928883006,
-0.42003568504288047
],
[
0.5762506608102237,
2.971505366603987,
1.5326951272152156
],
[
2.860212435234928,
0.9905017888679953,... | [
[
4.0021933224472805,
0,
-1.5047131724943439
],
[
-0.5657302264021286,
3.9620071554719822,
-1.5047131728815974
],
[
0,
0,
6.0748166
]
] | [
62,
33,
33,
46,
46
] | [
1,
1,
1
] | -0.828587 | 0 | 0.040089 | 139 | 139 | [
"As",
"Pd",
"Sm"
] |
mp-1078718 | mp-1078718 | Tb2InNi2 | # generated using pymatgen
data_Tb2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43218400
_cell_length_b 7.43218400
_cell_length_c 3.65033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43218400
_cell_length_b 7.43218400
_cell_length_c 3.65033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8251669999999995,
5.019600455208,
1.3035084552080003
],
[
1.8251669999999995,
2.412583544792,
6.128675544792
],
[
1.8251669999999998,
1.303508455208,
2.412583544792
],
[
1.8251669999999993,
6.128675544791999,
5.019600455208001
],
[
-2.275450086... | [
[
3.650334,
0,
2.2351849244593774e-16
],
[
-4.550900173137086e-16,
7.432184,
4.550900173137086e-16
],
[
0,
0,
7.432184
]
] | [
65,
65,
65,
65,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.505992 | 0 | 0.012451 | 127 | 127 | [
"In",
"Ni",
"Tb"
] |
mp-1027448 | mp-1027448 | TeMo2Se2S | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34471151
_cell_length_b 3.34471151
_cell_length_c 38.04456800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999040
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34471151
_cell_length_b 3.34471151
_cell_length_c 38.04456800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6723559976654188,
0.9655349986290835,
25.429712097992
],
[
1.6723559976654188,
0.9655349986290835,
29.221347878575997
],
[
1.6723559976654188,
0.9655349986290835,
34.471117816896
],
[
1.6723559976654188,
0.9655349986290835,
20.174615920152
],
[
... | [
[
3.3447119953308375,
0,
9.474797955488324e-16
],
[
-1.6723559976654196,
2.896604995887251,
2.0480451223964055e-16
],
[
0,
0,
38.044568
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.893275 | 0.2805 | 0.040153 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-867226 | mp-867226 | Li3In | # generated using pymatgen
data_Li3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70297710
_cell_length_b 4.70297710
_cell_length_c 4.70297710
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65101400
_cell_length_b 6.65101400
_cell_length_c 6.65101400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
4.072897642016468,
2.879973541748544,
7.054465649999999
],
[
1.3576325473388224,
0.9599911805828478,
2.3514885500000005
],
[
2.7152650946776453,
1.9199823611656965,
4.7029771
],
[
0,
0,
0
]
] | [
[
4.072897642016469,
0,
2.3514885499999996
],
[
1.3576325473388215,
3.8399647223313913,
2.35148855
],
[
0,
0,
4.702977099999999
]
] | [
3,
3,
3,
49
] | [
1,
1,
1
] | -0.240435 | 0 | 0 | 225 | 225 | [
"Li",
"In"
] |
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