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-1220338 | mp-1220338 | Nd(ZnGa)2 | # generated using pymatgen
data_Nd(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26845300
_cell_length_b 4.26845300
_cell_length_c 6.13838606
_cell_angle_alpha 69.65419309
_cell_angle_beta 69.65419309
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26845300
_cell_length_b 4.26845300
_cell_length_c 10.69017000
_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
],
[
1.3339668723217486,
1.5319547527975834,
3.5973467193959494
],
[
2.1178563057831226,
2.4321774668135046,
-0.4271177615889878
],
[
2.864030590185961,
0.9910330549027717,
1.5851143050294376
],
[
0.5877925879189103,
2.973099164708316... | [
[
4.002149591319487,
0,
-1.484078724970567
],
[
-0.5503264132146154,
3.9641322196110886,
-1.4840780294743958
],
[
0,
0,
6.1383857122519245
]
] | [
60,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.467987 | 0 | 0 | 139 | 139 | [
"Ga",
"Nd",
"Zn"
] |
mp-764452 | mp-764452 | Li3Co2(SiO4)2 | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24528300
_cell_length_b 5.25912814
_cell_length_c 6.40924984
_cell_angle_alpha 90.00549592
_cell_angle_beta 90.58711491
_cell_angle_gamma 91.31977228
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Co2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24528300
_cell_length_b 5.25912814
_cell_length_c 6.40924984
_cell_angle_alpha 90.00549592
_cell_angle_beta 90.58711491
_cell_angle_gamma 91.31977228
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.8824046566898648,
4.297176491720925,
4.816657222734577
],
[
3.525102188508512,
3.5652895827779636,
3.1983833837572484
],
[
4.225283064891094,
1.00074107115901,
1.555092614901573
],
[
0.843926351386415,
4.328176083789485,
1.546631773196156
],
[
... | [
[
5.245007617661693,
0,
-0.053747937260990655
],
[
-0.12114152922073884,
5.257732711763923,
-0.000504465559741236
],
[
0,
0,
6.40924984
]
] | [
3,
3,
3,
27,
27,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.40777 | 0.2335 | 0.053796 | 1 | 1 | [
"Co",
"Li",
"O",
"Si"
] |
mp-1187934 | mp-1187934 | Yb2RhAu | # generated using pymatgen
data_Yb2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88583916
_cell_length_b 4.88583916
_cell_length_c 4.88583916
_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_Yb2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90962000
_cell_length_b 6.90962000
_cell_length_c 6.90962000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.231260831364822,
2.9919532268270954,
7.328758739999999
],
[
1.4104202771216072,
0.997317742275698,
2.4429195799999994
],
[
0,
0,
0
],
[
2.820840554243215,
1.9946354845513974,
4.885839159999999
]
] | [
[
4.231260831364823,
0,
2.4429195799999994
],
[
1.4104202771216068,
3.989270969102794,
2.4429195799999994
],
[
0,
0,
4.88583916
]
] | [
70,
70,
45,
79
] | [
1,
1,
1
] | -0.759844 | 0 | 0.021095 | 225 | 225 | [
"Au",
"Rh",
"Yb"
] |
mp-1219 | mp-1219 | BaGa2 | # generated using pymatgen
data_BaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48035144
_cell_length_b 4.48035144
_cell_length_c 5.11030700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999169
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48035144
_cell_length_b 4.48035144
_cell_length_c 5.11030700
_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
],
[
-8.319401465046449e-16,
2.5867320016454354,
2.5551535000000003
],
[
2.240176001378623,
1.2933660008227175,
2.5551535000000007
]
] | [
[
4.480352002757246,
0,
1.2691804273388102e-15
],
[
-2.2401760013786243,
3.8800980024681526,
2.7434240250256173e-16
],
[
0,
0,
5.110307
]
] | [
56,
31,
31
] | [
1,
1,
1
] | -0.463312 | 0 | 0 | 191 | 191 | [
"Ba",
"Ga"
] |
mp-1205564 | mp-1205564 | Er2Ge2Ru | # generated using pymatgen
data_Er2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75236013
_cell_length_b 5.75236013
_cell_length_c 10.11883743
_cell_angle_alpha 64.07520731
_cell_angle_beta 64.07520731
_cell_angle_gamma 43.75502251
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67618000
_cell_length_b 4.28693000
_cell_length_c 10.11883743
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.10701191
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.516263617676178,
3.595004706822525,
4.5740740240496525
],
[
0.6576378703460216,
1.7321988288689867,
6.452981712960929
],
[
3.9210698067789393,
1.3818339795300936,
2.033108825976472
],
[
2.2528316812432614,
3.9453695561614186,
8.993946911034108
],
[... | [
[
4.16887723642754,
0,
0.9991153165041115
],
[
2.0050242515946595,
5.32720353569151,
0.8309195538960185
],
[
0,
0,
9.197020866610451
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.801352 | 0 | 0 | 12 | 12 | [
"Er",
"Ge",
"Ru"
] |
mp-1183468 | mp-1183468 | Ca2ZnSn | # generated using pymatgen
data_Ca2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37577082
_cell_length_b 5.37577082
_cell_length_c 5.37577082
_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_Ca2ZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60248800
_cell_length_b 7.60248800
_cell_length_c 7.60248800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5518513650143668,
1.097324623595259,
2.6878854099999994
],
[
4.655554095043101,
3.291973870785778,
8.063656229999996
],
[
0,
0,
0
],
[
3.103702730028734,
2.1946492471905183,
5.375770819999998
]
] | [
[
4.655554095043102,
0,
2.687885409999999
],
[
1.5518513650143664,
4.389298494381038,
2.687885409999999
],
[
0,
0,
5.375770819999998
]
] | [
20,
20,
30,
50
] | [
1,
1,
1
] | -0.515383 | 0 | 0.012191 | 225 | 225 | [
"Ca",
"Sn",
"Zn"
] |
mp-1101165 | mp-1101165 | YbBiO3 | # generated using pymatgen
data_YbBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12568547
_cell_length_b 6.12568547
_cell_length_c 6.12568573
_cell_angle_alpha 56.93501262
_cell_angle_beta 56.93501262
_cell_angle_gamma 56.93501276
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83974206
_cell_length_b 5.83974206
_cell_length_c 15.34302608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.373028723549477,
3.7155530593349697,
8.46777159769111
],
[
1.9001236222589066,
1.3139721563101583,
2.62135537882752
],
[
6.86241880528895,
4.74549504540619,
5.720942492977351
],
[
3.3895137039983805,
2.343914142381379,
6.00021200411376
],
[
3.4... | [
[
5.133644645146855,
0,
2.7835733538635923
],
[
1.8121655574342843,
4.803161806049622,
2.783573353863592
],
[
0,
0,
6.12568573
]
] | [
70,
70,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.375752 | 0 | 0 | 161 | 161 | [
"Bi",
"O",
"Yb"
] |
mp-978679 | mp-978679 | SmI | # generated using pymatgen
data_SmI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88958352
_cell_length_b 3.88958352
_cell_length_c 4.71081800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999184
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88958352
_cell_length_b 3.88958352
_cell_length_c 4.71081800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
0,
0,
0
],
[
1.9447919998674144,
1.1228259999912569,
2.3554090000000003
]
] | [
[
3.8895839997348287,
0,
1.101829472308344e-15
],
[
-1.9447919998674137,
3.368477999973771,
2.3816830038921474e-16
],
[
0,
0,
4.710818
]
] | [
62,
53
] | [
1,
1,
1
] | -1.076776 | 0 | 0.042959 | 187 | 187 | [
"I",
"Sm"
] |
mp-1184103 | mp-1184103 | DyThRu2 | # generated using pymatgen
data_DyThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91895862
_cell_length_b 4.91895862
_cell_length_c 4.91895862
_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_DyThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95645799
_cell_length_b 6.95645799
_cell_length_c 6.95645799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.83996208338963,
2.0081564474774836,
4.918958620000001
],
[
0,
0,
0
],
[
4.259943125084446,
3.0122346712162247,
7.3784379300000005
],
[
1.419981041694815,
1.0040782237387413,
2.45947931
]
] | [
[
4.259943125084445,
0,
2.4594793100000003
],
[
1.419981041694815,
4.016312894954965,
2.4594793100000003
],
[
0,
0,
4.91895862
]
] | [
66,
90,
44,
44
] | [
1,
1,
1
] | -0.427723 | 0 | 0.01034 | 225 | 225 | [
"Dy",
"Ru",
"Th"
] |
mp-555750 | mp-555750 | Nd2SnS5 | # generated using pymatgen
data_Nd2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96907600
_cell_length_b 7.87503900
_cell_length_c 11.34349300
_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_Nd2SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96907600
_cell_length_b 7.87503900
_cell_length_c 11.34349300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9845379999999997,
3.458977005087,
1.9303562342890004
],
[
1.984538,
0.478542494913,
7.602102734289001
],
[
1.9845379999999995,
7.396496505087,
3.7413902657110003
],
[
1.9845379999999997,
4.416061994913,
9.413136765711
],
[
0,
0,
0
],
... | [
[
3.969076,
0,
2.4303581094862897e-16
],
[
-4.822070652255287e-16,
7.875039,
4.822070652255287e-16
],
[
0,
0,
11.343493
]
] | [
60,
60,
60,
60,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.743046 | 0.1796 | 0 | 55 | 55 | [
"Nd",
"S",
"Sn"
] |
mp-1189199 | mp-1189199 | Lu3Sb4Au3 | # generated using pymatgen
data_Lu3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53817563
_cell_length_b 8.53817563
_cell_length_c 8.53817563
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Lu3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85903600
_cell_length_b 9.85903600
_cell_length_c 9.85903600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.540518712114639,
0.8714239011327816,
3.5575731781414097
],
[
3.5218177680617284,
2.6142717033983445,
-0.7115146363853952
],
[
-2.220446049250313e-16,
1.7428478022655631,
2.1345439074999986
],
[
-6.661338147750939e-16,
5.228543406796689,
-2.134543907500... | [
[
8.049869184141095,
0,
-2.846058544595188
],
[
-4.024934592070548,
6.9713912090622525,
-2.8460585427024063
],
[
0,
0,
8.53817563
]
] | [
71,
71,
71,
71,
71,
71,
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.799613 | 0.6132 | 0 | 220 | 220 | [
"Au",
"Lu",
"Sb"
] |
mp-34770 | mp-34770 | Sr(GdSe2)2 | # generated using pymatgen
data_Sr(GdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76076779
_cell_length_b 7.76076779
_cell_length_c 7.76076779
_cell_angle_alpha 109.36277777
_cell_angle_beta 109.36277777
_cell_angle_gamma 109.68832475
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr(GdSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97335200
_cell_length_b 8.97335200
_cell_length_c 8.93733600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.49871542816244,
3.1661730294342876,
3.6331117221523104e-10
],
[
0.9262679795061799,
4.749259544151432,
-1.3073145526117356
],
[
0.4665407190959544,
0.7915432573585712,
5.177135228669055
],
[
4.120629841778966,
3.9577162867928593,
3.8701672327975607
]... | [
[
7.32180516273748,
0,
-2.5730693418432966
],
[
-3.646179469150079,
6.332346058868576,
-2.614629105586784
],
[
0,
0,
7.76076779
]
] | [
38,
38,
64,
64,
64,
64,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.187079 | 0.9686 | 0.024301 | 122 | 122 | [
"Gd",
"Se",
"Sr"
] |
mp-866183 | mp-866183 | Ti2ZnRe | # generated using pymatgen
data_Ti2ZnRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43003388
_cell_length_b 4.43003388
_cell_length_c 4.43003388
_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_Ti2ZnRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26501399
_cell_length_b 6.26501399
_cell_length_c 6.26501399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2788406265685826,
0.9042768791034967,
2.2150169400000004
],
[
3.836521879705743,
2.712830637310492,
6.645050819999999
],
[
0,
0,
0
],
[
2.557681253137162,
1.8085537582069944,
4.43003388
]
] | [
[
3.8365218797057437,
0,
2.2150169399999995
],
[
1.2788406265685806,
3.6171075164139888,
2.2150169399999995
],
[
0,
0,
4.43003388
]
] | [
22,
22,
30,
75
] | [
1,
1,
1
] | -0.314899 | 0 | 0 | 225 | 225 | [
"Ti",
"Zn",
"Re"
] |
mp-1215607 | mp-1215607 | Zr2TiSnO8 | # generated using pymatgen
data_Zr2TiSnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76084800
_cell_length_b 4.89521800
_cell_length_c 5.19664941
_cell_angle_alpha 89.16912051
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr2TiSnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89521800
_cell_length_b 5.76084800
_cell_length_c 5.19664941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.83087949
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.07535700036202751,
5.1961030025346675,
4.7486151587680006
],
[
2.4099304998189863,
2.5980515012673338,
4.014245299120001
],
[
-0.037678500181013756,
2.5980515012673338,
1.0642129727359997
],
[
2.447609,
6.120747934342106e-18,
1.830976080688
],
[
... | [
[
4.895218,
0,
2.997456527414254e-16
],
[
-0.07535700036202751,
5.1961030025346675,
3.1820300331237406e-16
],
[
0,
0,
5.760848
]
] | [
40,
40,
22,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.255777 | 2.785 | 0.053309 | 3 | 3 | [
"O",
"Sn",
"Ti",
"Zr"
] |
mp-3045 | mp-3045 | ErFe4B | # generated using pymatgen
data_ErFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02762031
_cell_length_b 5.02762031
_cell_length_c 7.01908700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02762031
_cell_length_b 5.02762031
_cell_length_c 7.01908700
_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,
3.5095435
],
[
-9.262079991275684e-16,
2.9026979993232223,
6.799715817273799e-16
],
[
2.513809999215467,
1.451348999661611,
1.0520902074562733e-15
],
[
2.513809999215467,
1.1655942963659093e-16,
1.9917291080330006
],
... | [
[
5.027619998430934,
0,
1.4242088331851665e-15
],
[
-2.5138099992154683,
4.354046998984833,
3.078529559984862e-16
],
[
0,
0,
7.019087
]
] | [
68,
68,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5
] | [
1,
1,
1
] | -0.250218 | 0 | 0 | 191 | 191 | [
"B",
"Er",
"Fe"
] |
mp-570629 | mp-570629 | Ce4Ru3 | # generated using pymatgen
data_Ce4Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05205664
_cell_length_b 8.05205664
_cell_length_c 6.03041158
_cell_angle_alpha 76.05104981
_cell_angle_beta 76.05104981
_cell_angle_gamma 116.67630025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce4Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45313000
_cell_length_b 13.70719000
_cell_length_c 6.03041158
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.33806398
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.235397346246253,
0.79804793164947,
4.149702086133874
],
[
0.2688248476694115,
4.288948680979932,
5.5643386335535485
],
[
-2.337520767721712,
5.787538353737436,
-0.5347358695378142
],
[
2.740746722706531,
4.027869698282054,
2.946217659163374
],
[
... | [
[
5.85258011221,
0,
-1.453674604016344
],
[
-2.95470353368546,
6.585586285386907,
-2.983415819387594
],
[
0,
0,
8.05205664
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.373535 | 0 | 0 | 12 | 12 | [
"Ce",
"Ru"
] |
mp-552934 | mp-552934 | Ba2CuBrO2 | # generated using pymatgen
data_Ba2CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18105209
_cell_length_b 10.18105209
_cell_length_c 10.18105258
_cell_angle_alpha 24.63932913
_cell_angle_beta 24.63932913
_cell_angle_gamma 24.63932480
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba2CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34457443
_cell_length_b 4.34457443
_cell_length_c 29.60166280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.689479183924881,
2.7935837702076762,
9.07067593137942
],
[
1.5760918666232917,
0.9388984333373421,
2.96434415515126
],
[
3.1327855252740866,
1.866241101772509,
6.01751004326534
],
[
0,
0,
0
],
[
2.7494641539726,
1.6378915730418284,
7.77... | [
[
4.244529633463667,
0,
0.9269837532653405
],
[
2.021041417084506,
3.732482203545018,
0.9269837532653408
],
[
0,
0,
10.18105258
]
] | [
56,
56,
29,
35,
8,
8
] | [
1,
1,
1
] | -2.365812 | 2.3279 | 0 | 166 | 166 | [
"Ba",
"Cu",
"Br",
"O"
] |
mp-1221708 | mp-1221708 | Mn5Al2V | # generated using pymatgen
data_Mn5Al2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09123264
_cell_length_b 4.09123264
_cell_length_c 7.07426767
_cell_angle_alpha 73.43197095
_cell_angle_beta 106.56802905
_cell_angle_gamma 119.86283609
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn5Al2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09123264
_cell_length_b 4.09123264
_cell_length_c 20.03786079
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4271330034539507,
0.8751029416966145,
2.341668624655784
],
[
4.2724961362284235,
2.6198496763455696,
7.067138909076582
],
[
5.69744616862405,
3.4936140431580247,
2.3434723832247037
],
[
2.852083035849577,
1.7488673085090696,
4.6922697688039054
],
[... | [
[
3.921372184153497,
0,
1.1666296361521955
],
[
1.7782911535089037,
3.4949735878837114,
1.1666296361521946
],
[
0,
0,
7.07426767
]
] | [
25,
25,
25,
25,
25,
13,
13,
23
] | [
1,
1,
1
] | -0.195569 | 0 | 0.031308 | 166 | 166 | [
"Al",
"Mn",
"V"
] |
mp-1023506 | mp-1023506 | Mg15Al | # generated using pymatgen
data_Mg15Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36536406
_cell_length_b 6.36536406
_cell_length_c 10.24840300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg15Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36536406
_cell_length_b 6.36536406
_cell_length_c 10.24840300
_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
],
[
-1.5855739795837787,
2.7596130896418254,
5.1242015
],
[
4.772084744759206,
2.7551644480741566,
10.248403000000001
],
[
-2.259336701978628e-15,
5.505907817415636,
5.124201500000001
],
[
3.182681998730956,
0.0022381022013299823,
... | [
[
6.365363997461912,
0,
1.803160866265425e-15
],
[
-3.182681998730958,
5.5125669983496435,
3.8976613607433e-16
],
[
0,
0,
10.248403
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13
] | [
1,
1,
1
] | 0.011455 | 0 | 0.038661 | 187 | 187 | [
"Al",
"Mg"
] |
mp-1224012 | mp-1224012 | HoTiFe8Co3 | # generated using pymatgen
data_HoTiFe8Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72343700
_cell_length_b 6.41270667
_cell_length_c 6.41270667
_cell_angle_alpha 97.43020685
_cell_angle_beta 111.61003488
_cell_angle_gamma 68.38996512
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_HoTiFe8Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72343700
_cell_length_b 8.40063200
_cell_length_c 8.46225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.559707840186357,
5.930630827725163,
2.6786606145789333
],
[
5.2074201987422155,
2.231869565123616,
6.0924021428409425
],
[
3.8752812460607595,
4.593921237421963,
3.04257500139143
],
[
2.677578067154814,
1.3179775798277005,
6.0660804709794505
],
[
... | [
[
4.391436301444353,
0,
1.7395816460648634
],
[
2.1796712192185184,
5.961811099776996,
0.9103013908309444
],
[
0,
0,
6.412706301562428
]
] | [
67,
22,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27
] | [
1,
1,
1
] | -0.105363 | 0 | 0.031069 | 44 | 44 | [
"Co",
"Fe",
"Ho",
"Ti"
] |
mp-1215398 | mp-1215398 | Zr3TiMn8 | # generated using pymatgen
data_Zr3TiMn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86834127
_cell_length_b 4.86834127
_cell_length_c 8.16050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999004
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr3TiMn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86834127
_cell_length_b 4.86834127
_cell_length_c 8.16050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2903878707376938e-15,
2.8107380016936037,
4.555217814312001
],
[
-1.2903878707376938e-15,
2.8107380016936037,
7.6408839078
],
[
0,
0,
0.5613773911679997
],
[
0,
0,
3.561619328784
],
[
2.4341710014530538,
1.4053690008468016,
4.068941541... | [
[
4.868342002906108,
0,
1.3790890492259015e-15
],
[
-2.434171001453056,
4.216107002540405,
2.9809992767312304e-16
],
[
0,
0,
8.160504
]
] | [
40,
40,
40,
22,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | -0.196605 | 0 | 0.011996 | 156 | 156 | [
"Mn",
"Ti",
"Zr"
] |
mp-1205318 | mp-1205318 | BaAgBi | # generated using pymatgen
data_BaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03796193
_cell_length_b 5.03796193
_cell_length_c 9.47508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03796193
_cell_length_b 5.03796193
_cell_length_c 9.47508400
_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,
4.737542
],
[
0,
0,
0
],
[
2.5189809977439697,
1.4543343319247133,
7.106313000000002
],
[
3.5602558105791e-17,
2.908668663849427,
2.368771000000001
],
[
2.5189809977439697,
1.4543343319247133,
2.368771000000001
],
[
3.560255... | [
[
5.037961995487939,
0,
1.4271384825154578e-15
],
[
-2.5189809977439697,
4.36300299577414,
3.084861975900361e-16
],
[
0,
0,
9.475084
]
] | [
56,
56,
47,
47,
83,
83
] | [
1,
1,
1
] | -0.658185 | 0 | 0 | 194 | 194 | [
"Ag",
"Ba",
"Bi"
] |
mp-1189442 | mp-1189442 | Tm3Pt | # generated using pymatgen
data_Tm3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44481800
_cell_length_b 6.94662000
_cell_length_c 9.42644800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Tm3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44481800
_cell_length_b 6.94662000
_cell_length_c 9.42644800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0637918440499994,
4.7329475512200005,
0.5738067426560005
],
[
1.1586171559499998,
1.25963755122,
4.139417257344
],
[
4.38102615595,
2.21367244878,
5.287030742656001
],
[
5.28620084405,
5.68698244878,
8.852641257344
],
[
4.38102615595,
2.213... | [
[
6.444818,
0,
3.946312867393623e-16
],
[
-4.2535779739464933e-16,
6.94662,
4.2535779739464933e-16
],
[
0,
0,
9.426448
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.740678 | 0 | 0.003202 | 62 | 62 | [
"Pt",
"Tm"
] |
mp-1104277 | mp-1104277 | Ho3Ga8Ir3 | # generated using pymatgen
data_Ho3Ga8Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14139399
_cell_length_b 8.14139399
_cell_length_c 8.14139399
_cell_angle_alpha 150.14538363
_cell_angle_beta 105.07698908
_cell_angle_gamma 82.68016020
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho3Ga8Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19433800
_cell_length_b 9.90365200
_cell_length_c 12.22515400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.829322843540267,
3.8476884905463455,
5.669770220062655
],
[
2.0272864964288875,
6.370009899016078,
8.678273125724074
],
[
3.6313591906516463,
1.3253670820766137,
2.661267314401236
],
[
2.061195362177659,
2.603007436116489,
8.551078240735952
],
[
... | [
[
4.052793417677972,
0,
1.0804336014151559
],
[
1.6058522694025623,
7.695376981092691,
2.1177128483653016
],
[
0,
0,
8.141393990344852
]
] | [
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77
] | [
1,
1,
1
] | -0.654489 | 0 | 0.032492 | 71 | 71 | [
"Ga",
"Ho",
"Ir"
] |
mp-1207066 | mp-1207066 | La(AgGe)2 | # generated using pymatgen
data_La(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34419853
_cell_length_b 6.34419853
_cell_length_c 6.34419853
_cell_angle_alpha 139.43995229
_cell_angle_beta 139.43995229
_cell_angle_gamma 58.70464666
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(AgGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39790800
_cell_length_b 4.39790800
_cell_length_c 11.05948599
_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
],
[
2.9531429348062708,
1.021661288980224,
1.6477463733109783
],
[
0.6088668795068981,
3.0649838669406724,
1.6477463729075745
],
[
1.381326033931761,
1.584776471595188,
3.7382144387698983
],
[
2.180683780381408,
2.501868684325708,
... | [
[
4.125280962455957,
0,
-1.5243528914873201
],
[
-0.5632711481427878,
4.0866451559208965,
-1.5243528922941278
],
[
0,
0,
6.344198530000001
]
] | [
57,
47,
47,
32,
32
] | [
1,
1,
1
] | -0.473237 | 0 | 0 | 139 | 139 | [
"Ag",
"Ge",
"La"
] |
mp-30659 | mp-30659 | YGa2Ni3 | # generated using pymatgen
data_YGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93424377
_cell_length_b 8.93424377
_cell_length_c 3.92323000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999828
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93424377
_cell_length_b 8.93424377
_cell_length_c 3.92323000
_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
],
[
1.961615000000002,
5.158188135016231,
-1.548470671859045e-7
],
[
1.961615000000001,
2.5790940675081155,
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],
[
1.961615000000002,
5.279604146432309,
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],
[
1.961615000000001,
2.457678056092035,
... | [
[
3.92323,
0,
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],
[
2.9622716455349274e-15,
7.737282202524345,
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],
[
0,
0,
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] | [
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31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.54602 | 0 | 0 | 191 | 191 | [
"Ga",
"Ni",
"Y"
] |
mp-865298 | mp-865298 | TmZnPd2 | # generated using pymatgen
data_TmZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64146305
_cell_length_b 4.64146305
_cell_length_c 4.64146305
_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_TmZnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56401999
_cell_length_b 6.56401999
_cell_length_c 6.56401999
_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
],
[
2.679749941351202,
1.8948693554136866,
4.64146305
],
[
1.3398749706756006,
0.9474346777068433,
2.320731525
],
[
4.019624912026803,
2.8423040331205307,
6.962194575
]
] | [
[
4.019624912026802,
0,
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],
[
1.3398749706756008,
3.789738710827375,
2.3207315250000002
],
[
0,
0,
4.64146305
]
] | [
69,
30,
46,
46
] | [
1,
1,
1
] | -0.781332 | 0 | 0.011172 | 225 | 225 | [
"Tm",
"Zn",
"Pd"
] |
mp-1207381 | mp-1207381 | Zr(SiPd)3 | # generated using pymatgen
data_Zr(SiPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09887397
_cell_length_b 8.09887397
_cell_length_c 7.13201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.49178569
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr(SiPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85110400
_cell_length_b 15.73327799
_cell_length_c 7.13201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6988118230844425,
1.78300275,
7.012230453569089
],
[
0.04186187940455511,
5.349008250000001,
0.1710222799389572
],
[
2.14580380336949,
0.2302712391570001,
0.6675804743270588
],
[
1.5948698991195067,
6.901739760843001,
6.515672259180988
],
[
1.5... | [
[
3.7406737024889956,
0,
-0.9156212364919539
],
[
1.1469148426842918e-15,
7.132011,
4.3670972213168573e-16
],
[
0,
0,
8.09887397
]
] | [
40,
40,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.700779 | 0 | 0.00812 | 63 | 63 | [
"Pd",
"Si",
"Zr"
] |
mp-1206229 | mp-1206229 | Sm2Bi | # generated using pymatgen
data_Sm2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53375118
_cell_length_b 9.53375118
_cell_length_c 9.53375118
_cell_angle_alpha 152.21790900
_cell_angle_beta 152.21790900
_cell_angle_gamma 39.69516805
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57765600
_cell_length_b 4.57765600
_cell_length_c 17.93487600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3384573362375987,
1.422983822207261,
5.4120821808527
],
[
2.833531119088126,
3.0124747595746144,
1.923695287151477
],
[
2.2218889683593064,
3.348518036662347e-18,
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],
[
-0.13589474069644464,
2.217729290890938,
8.984257752232072
],
... | [
[
4.443777936718613,
0,
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],
[
-0.2717894813928893,
4.435458581781876,
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],
[
0,
0,
9.53375118
]
] | [
62,
62,
62,
62,
83,
83
] | [
1,
1,
1
] | -0.643007 | 0 | 0.025388 | 139 | 139 | [
"Bi",
"Sm"
] |
mp-35860 | mp-35860 | Hg(Mo3S4)2 | # generated using pymatgen
data_Hg(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58901298
_cell_length_b 6.58901298
_cell_length_c 6.58901335
_cell_angle_alpha 92.93030618
_cell_angle_beta 92.93030618
_cell_angle_gamma 92.93031235
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hg(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55348389
_cell_length_b 9.55348389
_cell_length_c 10.81335665
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
4.926225049103566,
3.8924411236525547,
2.478449740566476
],
[
2.6603379227242705,
5.128777636168733,
3.4899495875233812
],
[
3.7398672315618975,
2.9327895669920867,
4.793083193172088
],
[
1.299650436681371,
2.6783994732817735,
... | [
[
6.580397560302935,
0,
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],
[
-0.3545220745179974,
6.570840596934328,
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],
[
0,
0,
6.58901335
]
] | [
80,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.886961 | 0 | 0.074285 | 148 | 148 | [
"Hg",
"Mo",
"S"
] |
mp-1209179 | mp-1209179 | RbSbCl6 | # generated using pymatgen
data_RbSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08021526
_cell_length_b 7.08021526
_cell_length_c 12.67804509
_cell_angle_alpha 79.49769557
_cell_angle_beta 79.49769557
_cell_angle_gamma 55.91306329
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50795799
_cell_length_b 6.63843200
_cell_length_c 12.67804509
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.90889565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.7709144692533182,
0,
9.5085338175
],
[
5.867517526659135,
0,
3.1695112725000003
],
[
1.6596079989781127,
3.059687173023379,
5.693749172739621
],
[
-1.6596079989781136,
3.059687173023379,
12.032771717739621
],
[
0.807542017790764,
5.14046415... | [
[
6.638431995912453,
0,
4.0648672475757804e-16
],
[
-3.3192159979562272,
6.119374346046758,
-1.290546744520758
],
[
0,
0,
12.67804509
]
] | [
37,
37,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.515107 | 2.0641 | 0 | 15 | 15 | [
"Cl",
"Rb",
"Sb"
] |
mp-5134 | mp-5134 | LaMg2Ni9 | # generated using pymatgen
data_LaMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39359318
_cell_length_b 8.39359318
_cell_length_c 8.39359279
_cell_angle_alpha 33.92086253
_cell_angle_beta 33.92086253
_cell_angle_gamma 33.92085977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaMg2Ni9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89701014
_cell_length_b 4.89701014
_cell_length_c 23.70927060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
5.821462508504761,
3.5696234204072144,
6.0924957308171495
],
[
0.9867400261589506,
0.6050524764325788,
5.15812189532365
],
[
1.6346939703739936,
2.4505264020931654,
7.195015252060481
],
[
2.9253788135209495,
0.3456339415270572,
... | [
[
4.684021977307913,
0,
1.4285124180703987
],
[
2.1241805573557992,
4.174675896839794,
1.4285124180703987
],
[
0,
0,
8.39359279
]
] | [
57,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.246484 | 0 | 0.004639 | 166 | 166 | [
"La",
"Mg",
"Ni"
] |
mp-2322 | mp-2322 | YAl2 | # generated using pymatgen
data_YAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57181335
_cell_length_b 5.57181335
_cell_length_c 5.57181335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YA... | # generated using pymatgen
data_YAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87973401
_cell_length_b 7.87973401
_cell_length_c 7.87973401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YA... | [
[
3.2168879374968498,
2.27468327492123,
5.571813349999998
],
[
1.608443968748425,
1.1373416374606153,
2.7859066749999997
],
[
5.629553890619487,
3.9806957311121525,
6.964766687499998
],
[
5.629553890619487,
3.980695731112152,
9.750673362499999
],
[
... | [
[
4.8253319062452755,
0,
2.785906674999999
],
[
1.6084439687484242,
4.54936654984246,
2.785906674999999
],
[
0,
0,
5.571813349999999
]
] | [
39,
39,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.531332 | 0 | 0 | 227 | 227 | [
"Y",
"Al"
] |
mp-5091 | mp-5091 | Dy(Al2Fe)4 | # generated using pymatgen
data_Dy(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64264276
_cell_length_b 6.64264276
_cell_length_c 6.64264276
_cell_angle_alpha 98.21580011
_cell_angle_beta 98.21580011
_cell_angle_gamma 135.57736796
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69703400
_cell_length_b 8.69703400
_cell_length_c 5.02215200
_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
],
[
6.183163385321094,
4.057088707175175,
4.785098677841054
],
[
3.858419414281174,
2.0926430072470095,
3.835852587045131
],
[
3.1158124988046096,
4.057088707175175,
5.654528445328764
],
[
5.440556470365141,
2.0926430072470095,
6... | [
[
4.64948794260045,
0,
1.8984921818044218
],
[
2.324743970485334,
6.149731714422185,
0.9492460905694735
],
[
0,
0,
6.64264276
]
] | [
66,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.430862 | 0 | 0 | 139 | 139 | [
"Al",
"Dy",
"Fe"
] |
mp-3583 | mp-3583 | U2AsN2 | # generated using pymatgen
data_U2AsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82257743
_cell_length_b 3.82257743
_cell_length_c 6.75034600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999017
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2AsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82257743
_cell_length_b 3.82257743
_cell_length_c 6.75034600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.56593305799442e-18,
2.206965998904712,
1.9562367701080006
],
[
1.9112889989800306,
1.1034829994523556,
4.794109229892001
],
[
0,
0,
0
],
[
1.9112889989800306,
1.1034829994523556,
2.525176182026001
],
[
6.56593305799442e-18,
2.20696599890471... | [
[
3.8225779979600603,
0,
1.082848216836803e-15
],
[
-1.9112889989800301,
3.3104489983570677,
2.3406536070712074e-16
],
[
0,
0,
6.750346
]
] | [
92,
92,
33,
7,
7
] | [
1,
1,
1
] | -1.452685 | 0 | 0 | 164 | 164 | [
"As",
"N",
"U"
] |
mp-1078162 | mp-1078162 | Fe(RhSe2)2 | # generated using pymatgen
data_Fe(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53223186
_cell_length_b 6.53223186
_cell_length_c 6.48217254
_cell_angle_alpha 60.82829865
_cell_angle_beta 60.82829865
_cell_angle_gamma 33.26706483
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Fe(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51778399
_cell_length_b 3.73969200
_cell_length_c 6.48217254
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.57831129
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.9622362582979378,
4.017397942707547,
0.035915901471548044
],
[
0.6770389809108434,
1.5633290534272364,
2.266236824487083
],
[
1.3492103445229864,
5.442771424790331,
-2.0160514731286816
],
[
1.2900648946857942,
0.137955571344452... | [
[
3.583205374631179,
0,
-1.0704837592530139
],
[
-0.9439301354223976,
5.580726996134782,
-3.159595374788353
],
[
0,
0,
6.53223186
]
] | [
26,
45,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.592465 | 0 | 0.045038 | 12 | 12 | [
"Fe",
"Rh",
"Se"
] |
mp-17094 | mp-17094 | Ge3Mo5 | # generated using pymatgen
data_Ge3Mo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44059228
_cell_length_b 7.44059228
_cell_length_c 7.44059228
_cell_angle_alpha 96.50010294
_cell_angle_beta 96.50010294
_cell_angle_gamma 140.67737165
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ge3Mo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90909799
_cell_length_b 9.90909799
_cell_length_c 5.00691600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1787506140537733,
2.8313328869636454e-17,
7.861748399990349
],
[
3.5362518421613194,
2.3079811190214334e-16,
1.263468359971048
],
[
5.100939551425746,
3.503395193171027,
8.045038727430615
],
[
3.5362494843857446,
1.147060633776899,
4.983763657560786
... | [
[
4.7150024562150925,
0,
1.684624479961397
],
[
2.357501226431706,
7.006790386342055,
0.8423122393819373
],
[
0,
0,
7.44059228
]
] | [
32,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.11379 | 0 | 0.040953 | 140 | 140 | [
"Ge",
"Mo"
] |
mp-1218451 | mp-1218451 | Sr3PrMn2O8 | # generated using pymatgen
data_Sr3PrMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78519361
_cell_length_b 6.78519361
_cell_length_c 5.54880800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.81498978
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3PrMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53958200
_cell_length_b 12.38823799
_cell_length_c 5.54880800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8028665252810767,
5.548808,
4.0317734442632
],
[
3.245805020699271,
4.8716364242603043e-32,
0.47344162683277824
],
[
0.7274972103302325,
2.774404,
1.626911306108866
],
[
4.35925366328194,
2.774404,
2.9634610518791353
],
[
2.533615396656096,
... | [
[
5.057015621756244,
0,
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],
[
2.124399262515545e-15,
5.548808,
3.3976649781416133e-16
],
[
0,
0,
6.78519361
]
] | [
38,
38,
38,
59,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.867315 | 0 | 0 | 38 | 38 | [
"Mn",
"O",
"Pr",
"Sr"
] |
mp-1207717 | mp-1207717 | Y5SbPd2 | # generated using pymatgen
data_Y5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81686098
_cell_length_b 8.81686098
_cell_length_c 8.81686098
_cell_angle_alpha 127.66903620
_cell_angle_beta 127.66903620
_cell_angle_gamma 77.16179297
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77585800
_cell_length_b 7.77585800
_cell_length_c 13.78478200
_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
],
[
2.6471831410762645,
3.3863206165390194,
-3.428882898115845
],
[
3.915036605812765,
6.682253563181379,
-3.6034779272641444
],
[
1.3793296763397636,
0.09038766989665968,
5.562573111032456
],
[
2.8924224992149807,
2.025961125821732,... | [
[
6.979020686015283,
0,
-3.428882897868954
],
[
-1.6846544038627544,
6.772641233078039,
-3.428882898362736
],
[
0,
0,
8.81686098
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.779929 | 0 | 0.024725 | 140 | 140 | [
"Pd",
"Sb",
"Y"
] |
mp-8628 | mp-8628 | Te4Pt3 | # generated using pymatgen
data_Te4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.36111152
_cell_length_b 12.36111152
_cell_length_c 12.36111131
_cell_angle_alpha 18.85478067
_cell_angle_beta 18.85478067
_cell_angle_gamma 18.85477971
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te4Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04944009
_cell_length_b 4.04944009
_cell_length_c 36.41400542
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.6183552852414,
3.30338252283326,
3.245999294162757
],
[
0.3187011916812054,
0.18738436662618288,
10.441688574295648
],
[
1.214484272919288,
0.7140712749078235,
5.046709022077453
],
[
4.722572204003317,
2.7766956145516195,
8.640978846380955
],
[
... | [
[
3.9947483463473668,
0,
0.6632882792292031
],
[
1.9423081305752377,
3.490766889459443,
0.6632882792292032
],
[
0,
0,
12.36111131
]
] | [
52,
52,
52,
52,
78,
78,
78
] | [
1,
1,
1
] | -0.620405 | 0 | 0 | 166 | 166 | [
"Te",
"Pt"
] |
mp-21325 | mp-21325 | KO2 | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22542607
_cell_length_b 5.22542607
_cell_length_c 7.62629948
_cell_angle_alpha 56.99032418
_cell_angle_beta 56.99032418
_cell_angle_gamma 47.25358078
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO2... | # generated using pymatgen
data_KO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.57481399
_cell_length_b 4.18846600
_cell_length_c 7.62629948
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.48589139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KO... | [
[
0,
0,
3.2421358452192797
],
[
2.9411762662256056,
2.3916745084019038,
1.1078214330076952
],
[
4.30202648502098,
2.6259198931038026,
5.1679196526919755
],
[
5.477341887524038,
4.549103632101909,
8.208141725783829
],
[
0.4050106449271735,
0.234... | [
[
3.9640010528271112,
0,
1.352753882946465
],
[
1.9183514796241,
4.7833490168038075,
0.8628889830689255
],
[
0,
0,
6.484271690438559
]
] | [
19,
19,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.936601 | 0.1546 | 0.050556 | 15 | 15 | [
"K",
"O"
] |
mp-1183575 | mp-1183575 | CaMg | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83402100
_cell_length_b 5.71286400
_cell_length_c 5.71937400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83402100
_cell_length_b 5.71286400
_cell_length_c 5.71937400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
1.9170104999999997,
4.284648,
1.4098828847400005
],
[
1.9170105,
1.428216,
4.30949111526
],
[
-2.6235902293365544e-16,
4.284648,
4.257799413048001
],
[
-8.74530076445518e-17,
1.428216,
1.461574586952
]
] | [
[
3.834021,
0,
2.347660772756867e-16
],
[
-3.498120305782072e-16,
5.712864,
3.498120305782072e-16
],
[
0,
0,
5.719374
]
] | [
20,
20,
12,
12
] | [
1,
1,
1
] | -0.078363 | 0 | 0.001198 | 51 | 51 | [
"Ca",
"Mg"
] |
mp-1069882 | mp-1069882 | LaSi3Os | # generated using pymatgen
data_LaSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86194693
_cell_length_b 5.86194693
_cell_length_c 5.86194693
_cell_angle_alpha 137.04846132
_cell_angle_beta 137.04846132
_cell_angle_gamma 62.36349556
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaSi3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29220800
_cell_length_b 4.29220800
_cell_length_c 10.03013401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.372347211958977,
3.9418257774256777,
2.709884178542529
],
[
1.4097734258744037,
1.6478378058863512,
3.58336166129438
],
[
0.5727673195387688,
3.0038396372328298,
1.4558597973460676
],
[
2.878986391992734,
1.0308017867550252,
1.4558597974437892
],
[... | [
[
3.9942106453574713,
0,
-1.5714104678613965
],
[
-0.6182274995504602,
3.9460757009556082,
-1.571410468056839
],
[
0,
0,
5.86194693
]
] | [
57,
14,
14,
14,
76
] | [
1,
1,
1
] | -0.611123 | 0 | 0 | 107 | 107 | [
"La",
"Os",
"Si"
] |
mp-1218151 | mp-1218151 | SrNdCoO4 | # generated using pymatgen
data_SrNdCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82019141
_cell_length_b 6.82019141
_cell_length_c 6.82019141
_cell_angle_alpha 147.44695863
_cell_angle_beta 147.44695863
_cell_angle_gamma 46.70243975
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNdCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82303600
_cell_length_b 3.82303600
_cell_length_c 12.52313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.157762636562386,
2.3502673622197454,
0.5700220523228583
],
[
1.2109155529798397,
1.3189473458984462,
4.147316423841973
],
[
0.006535999261616411,
0.007119108229875624,
0.022385423176055318
],
[
2.8102044118533245,
3.0609167099431542,
2.8045977695196904... | [
[
3.6698095810290234,
0,
-1.071495165290344
],
[
-0.31285053551468855,
3.6564500410249745,
-1.0714951657238747
],
[
0,
0,
6.82019141
]
] | [
38,
60,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.710043 | 0.9741 | 0.019229 | 107 | 107 | [
"Co",
"Nd",
"O",
"Sr"
] |
mp-1224366 | mp-1224366 | Hf5ScSi4 | # generated using pymatgen
data_Hf5ScSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02757200
_cell_length_b 7.02757200
_cell_length_c 3.71128900
_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_Hf5ScSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02757200
_cell_length_b 7.02757200
_cell_length_c 3.71128900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8556444999999997,
4.747117858428,
1.1884186457760002
],
[
1.8556444999999997,
2.280454141572,
5.839153354224
],
[
1.8556445,
1.188418645776,
2.280454141572
],
[
1.8556444999999995,
5.839153354224,
4.747117858428
],
[
0,
0,
0
],
[
... | [
[
3.711289,
0,
2.2725090972803905e-16
],
[
-4.303146777788782e-16,
7.027572,
4.303146777788782e-16
],
[
0,
0,
7.027572
]
] | [
72,
72,
72,
72,
72,
21,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.746573 | 0 | 0.020697 | 83 | 83 | [
"Hf",
"Sc",
"Si"
] |
mp-5438 | mp-5438 | TmBRh3 | # generated using pymatgen
data_TmBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18713700
_cell_length_b 4.18713700
_cell_length_c 4.18713700
_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_TmBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18713700
_cell_length_b 4.18713700
_cell_length_c 4.18713700
_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
],
[
2.0935685,
2.0935685,
2.0935685000000004
],
[
-1.2819409811603627e-16,
2.0935685,
2.0935685
],
[
2.0935685,
2.0935685,
2.5638819623207253e-16
],
[
2.0935685,
0,
2.0935685
]
] | [
[
4.187137,
0,
2.5638819623207253e-16
],
[
-2.5638819623207253e-16,
4.187137,
2.5638819623207253e-16
],
[
0,
0,
4.187137
]
] | [
69,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.823627 | 0 | 0 | 221 | 221 | [
"Tm",
"B",
"Rh"
] |
mp-1078853 | mp-1078853 | DyCdCu | # generated using pymatgen
data_DyCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54066436
_cell_length_b 7.54066436
_cell_length_c 3.88887700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000315
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54066436
_cell_length_b 7.54066436
_cell_length_c 3.88887700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9444385000000024,
6.530406689887079,
-0.6654255674203358
],
[
1.944438500000001,
2.6889276065944543,
5.988211381055618
],
[
1.9444385000000015,
3.8414790832926258,
2.2178792644204464
],
[
3.8888770000000026,
6.530406689887079,
1.8664656014150638
],
... | [
[
3.888877,
0,
2.3812503851638805e-16
],
[
2.5002110644164822e-15,
6.530406689887079,
-3.770331820972135
],
[
0,
0,
7.540664359999999
]
] | [
66,
66,
66,
48,
48,
48,
29,
29,
29
] | [
1,
1,
1
] | -0.291439 | 0 | 0 | 189 | 189 | [
"Cd",
"Cu",
"Dy"
] |
mp-1030524 | mp-1030524 | MoW(SeS)2 | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25322879
_cell_length_b 3.25322879
_cell_length_c 36.87791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001599
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MoW(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25322879
_cell_length_b 3.25322879
_cell_length_c 36.87791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
33.415041903585
],
[
0,
0,
19.558091586505
],
[
1.6266140018655595,
0.9391263344797164,
26.485644797170004
],
[
1.6266140018655595,
0.9391263344797164,
12.629321404645
],
[
0,
0,
24.77598465777
],
[
1.6266140018655595,
0... | [
[
3.2532280037311185,
0,
9.21564489902817e-16
],
[
-1.6266140018655593,
2.8173790034391493,
1.9920281122837584e-16
],
[
0,
0,
36.877915
]
] | [
42,
42,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.039412 | 0.5947 | 0.076565 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-977411 | mp-977411 | NpSnAu2 | # generated using pymatgen
data_NpSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03163468
_cell_length_b 5.03163468
_cell_length_c 5.03163468
_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_NpSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11580601
_cell_length_b 7.11580601
_cell_length_c 7.11580601
_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
],
[
2.905015636961856,
2.0541562563486866,
5.031634679999999
],
[
4.357523455442784,
3.0812343845230292,
7.547452019999999
],
[
1.4525078184809284,
1.0270781281743429,
2.51581734
]
] | [
[
4.357523455442785,
0,
2.5158173399999995
],
[
1.452507818480928,
4.108312512697371,
2.51581734
],
[
0,
0,
5.031634679999999
]
] | [
93,
50,
79,
79
] | [
1,
1,
1
] | -0.25517 | 0 | 0 | 225 | 225 | [
"Au",
"Np",
"Sn"
] |
mp-1080708 | mp-1080708 | CeCuGe2 | # generated using pymatgen
data_CeCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78477392
_cell_length_b 8.78477392
_cell_length_c 4.26675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.69468867
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCuGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29586400
_cell_length_b 17.03627200
_cell_length_c 4.26675500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.06668875,
0.4342882302595474,
1.7222734279542702
],
[
3.2000662500000003,
3.7311865034281673,
6.012134957211426
],
[
1.0666887500000002,
1.3448276832458124,
5.33323452640505
],
[
3.2000662500000003,
2.8206470504419023,
2.4011738587606457
],
[
1... | [
[
4.266755,
0,
2.6126339267479822e-16
],
[
6.698594265898969e-16,
4.165474733687715,
-1.0503655348343033
],
[
0,
0,
8.78477392
]
] | [
58,
58,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.537908 | 0 | 0.003722 | 63 | 63 | [
"Ce",
"Cu",
"Ge"
] |
mp-643005 | mp-643005 | Cs3H5Pt | # generated using pymatgen
data_Cs3H5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39819800
_cell_length_b 8.39819800
_cell_length_c 6.20662500
_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_Cs3H5Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39819800
_cell_length_b 8.39819800
_cell_length_c 6.20662500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.206625,
4.199099,
4.199099000000001
],
[
0,
0,
0
],
[
3.1033125,
1.566163148624,
5.765262148624001
],
[
3.1033124999999995,
6.832034851376001,
2.632935851376001
],
[
3.1033125000000004,
5.765262148624,
6.832034851376001
],
[
3.1... | [
[
6.206625,
0,
3.80046171987897e-16
],
[
-5.142413149652852e-16,
8.398198,
5.142413149652852e-16
],
[
0,
0,
8.398198
]
] | [
55,
55,
55,
55,
55,
55,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | -0.416651 | 2.2364 | 0 | 127 | 127 | [
"Cs",
"H",
"Pt"
] |
mp-1205305 | mp-1205305 | Tb2CoGe2 | # generated using pymatgen
data_Tb2CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68088479
_cell_length_b 5.68088479
_cell_length_c 10.23924184
_cell_angle_alpha 63.78809790
_cell_angle_beta 63.78809790
_cell_angle_gamma 43.55353627
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55095201
_cell_length_b 4.21511800
_cell_length_c 10.23924184
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.40072326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.862871408880988,
1.3850723988992797,
1.9929925159739732
],
[
2.23984819228182,
3.885069712088603,
8.936171409615032
],
[
5.438192255786747,
3.5775674601966827,
4.512923027555993
],
[
0.6645273453760612,
1.6925746507912016,
6.416240898033013
],
[
... | [
[
4.104469625819236,
0,
0.9594523771570718
],
[
1.9982499753435723,
5.270142110987884,
0.7106695176275221
],
[
0,
0,
9.25904203080441
]
] | [
65,
65,
65,
65,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.740251 | 0 | 0.000569 | 12 | 12 | [
"Co",
"Ge",
"Tb"
] |
mp-1029257 | mp-1029257 | Zn2ReN3 | # generated using pymatgen
data_Zn2ReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74664451
_cell_length_b 5.74664451
_cell_length_c 5.29981900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.65954516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn2ReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60189800
_cell_length_b 10.03565799
_cell_length_c 5.29981900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.540627232220001,
2.3145217448782485,
2.541196714892528
],
[
2.5406272322200016,
3.9432440512388354,
-0.2876331466349875
],
[
5.190536732220001,
2.5769181464063178,
0.4750491163127437
],
[
5.19053673222,
0.9481958400457322,
3.30387897784026
],
[
... | [
[
5.299819,
0,
3.245203187205163e-16
],
[
1.8727213660454726e-15,
4.891439891284565,
-2.730398678794728
],
[
0,
0,
5.74664451
]
] | [
30,
30,
30,
30,
75,
75,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.076858 | 0 | 0 | 36 | 36 | [
"Zn",
"Re",
"N"
] |
mp-1206152 | mp-1206152 | Si(AgP)2 | # generated using pymatgen
data_Si(AgP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33340977
_cell_length_b 6.33340977
_cell_length_c 6.33340977
_cell_angle_alpha 117.13089368
_cell_angle_beta 117.13089368
_cell_angle_gamma 95.04570136
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Si(AgP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60605400
_cell_length_b 6.60605400
_cell_length_c 8.55385400
_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
],
[
0.1702355085048739,
3.9212834708789046,
-0.27851270444459164
],
[
-1.9819402303115554,
4.574830716025389,
2.5645236664176783
],
[
3.2050870762537564,
1.960641735439452,
1.7677646044176907
],
[
0.1978361245704526,
2.24050112256709... | [
[
5.6365259906044685,
0,
-2.888192180541878
],
[
-3.5307033157298138,
5.228377961171873,
-0.5570254088982035
],
[
0,
0,
6.33340977
]
] | [
14,
14,
47,
47,
47,
47,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.072226 | 0.3033 | 0.002847 | 122 | 122 | [
"Ag",
"P",
"Si"
] |
mp-1516290 | mp-1516290 | Sr2NbCuO6 | # generated using pymatgen
data_Sr2NbCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65169335
_cell_length_b 5.65169335
_cell_length_c 5.65169335
_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_Sr2NbCuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99270139
_cell_length_b 7.99270139
_cell_length_c 7.99270139
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.894510015499576,
3.460941222545225,
8.477540025
],
[
1.6315033384998585,
1.1536470741817406,
2.8258466749999993
],
[
3.2630066769997175,
2.307294148363483,
5.651693349999999
],
[
0,
0,
0
],
[
2.4480910879506346,
3.4597588265859534,
4.24... | [
[
4.894510015499577,
0,
2.8258466749999998
],
[
1.631503338499858,
4.614588296726967,
2.8258466749999998
],
[
0,
0,
5.65169335
]
] | [
38,
38,
41,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.633885 | 0 | 0.056185 | 225 | 225 | [
"Cu",
"Nb",
"O",
"Sr"
] |
mp-6092 | mp-6092 | TbNi2B2C | # generated using pymatgen
data_TbNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73339971
_cell_length_b 5.73339971
_cell_length_c 5.73339971
_cell_angle_alpha 143.75742055
_cell_angle_beta 143.75742055
_cell_angle_gamma 52.19018804
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TbNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56651400
_cell_length_b 3.56651400
_cell_length_c 10.29793400
_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
],
[
2.451454635307579,
0.8425298554661422,
1.7574084429533279
],
[
0.5751324811258227,
2.5275895663984267,
1.7574084432640282
],
[
1.0747562179810832,
1.1967462573012175,
3.2840879543997645
],
[
1.9518308984523185,
2.1733731645633507... | [
[
3.3896157123984576,
0,
-1.1092914122020228
],
[
-0.36302859596505554,
3.370119421864569,
-1.1092914115806218
],
[
0,
0,
5.7333997100000005
]
] | [
65,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.512225 | 0 | 0 | 139 | 139 | [
"Tb",
"Ni",
"B",
"C"
] |
mp-13434 | mp-13434 | CaMgNi4 | # generated using pymatgen
data_CaMgNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94692470
_cell_length_b 4.94692470
_cell_length_c 4.94692470
_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_CaMgNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99600800
_cell_length_b 6.99600800
_cell_length_c 6.99600800
_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
],
[
4.284162460808711,
3.0293603277426877,
7.420387049999999
],
[
4.27614250868208,
1.5175156451381109,
4.9469246999999985
],
[
2.1460869223052126,
1.5175156451381109,
6.176712866183549
],
[
2.1460869223052126,
1.5175156451381109,
... | [
[
4.284162460808713,
0,
2.4734623499999997
],
[
1.4280541536029032,
4.039147103656917,
2.47346235
],
[
0,
0,
4.946924699999999
]
] | [
20,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.198844 | 0 | 0.006003 | 216 | 216 | [
"Ca",
"Mg",
"Ni"
] |
mp-1007666 | mp-1007666 | HoAu | # generated using pymatgen
data_HoAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79054172
_cell_length_b 5.79054172
_cell_length_c 4.67860900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.81163388
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69278000
_cell_length_b 10.97656000
_cell_length_c 4.67860900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
3.01253353620895,
3.5089567500000003,
3.164027766794585
],
[
0.4874862567884741,
1.1696522500000002,
1.4490227271504827
],
[
2.056387629098534,
3.5089567500000003,
0.3219432350124292
],
[
1.4436321638988892,
1.1696522500000002,
4.291107258932638
]
] | [
[
3.5000197929974233,
0,
-1.1774912260549322
],
[
7.523777101880957e-16,
4.678609,
2.8648217681559993e-16
],
[
0,
0,
5.790541719999999
]
] | [
67,
67,
79,
79
] | [
1,
1,
1
] | -0.891949 | 0 | 0 | 63 | 63 | [
"Ho",
"Au"
] |
mp-1187768 | mp-1187768 | Y2ZnGa | # generated using pymatgen
data_Y2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05519972
_cell_length_b 5.05519972
_cell_length_c 5.05519972
_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_Y2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14913200
_cell_length_b 7.14913200
_cell_length_c 7.14913200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.37793137872398,
3.095664965465097,
7.5827995800000005
],
[
1.4593104595746602,
1.0318883218216988,
2.52759986
],
[
0,
0,
0
],
[
2.9186209191493204,
2.0637766436433975,
5.05519972
]
] | [
[
4.377931378723981,
0,
2.5275998600000005
],
[
1.4593104595746602,
4.127553287286797,
2.52759986
],
[
0,
0,
5.055199719999999
]
] | [
39,
39,
30,
31
] | [
1,
1,
1
] | -0.510993 | 0 | 0.006365 | 225 | 225 | [
"Ga",
"Y",
"Zn"
] |
mp-29245 | mp-29245 | Cd2P3Br | # generated using pymatgen
data_Cd2P3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17823158
_cell_length_b 6.17823158
_cell_length_c 7.65239367
_cell_angle_alpha 83.30916648
_cell_angle_beta 83.30916648
_cell_angle_gamma 96.58877568
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cd2P3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22079800
_cell_length_b 9.22500200
_cell_length_c 7.65239367
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.08598228
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3266296134404525,
2.4447032136647873,
1.3234087635327045
],
[
2.381441590401907,
0.6418696587183659,
5.149605598532705
],
[
2.956499973373505,
5.4421452673805915,
1.0631214288015636
],
[
5.011311950334958,
3.63931171243417,
4.889318263801564
],
[
... | [
[
6.136153513166503,
0,
-0.7198371475297008
],
[
-0.7982119493910912,
6.084014926098957,
-0.7198371475297008
],
[
0,
0,
7.65239367
]
] | [
48,
48,
48,
48,
15,
15,
15,
15,
15,
15,
35,
35
] | [
1,
1,
1
] | -0.393004 | 1.2448 | 0.007854 | 15 | 15 | [
"Br",
"Cd",
"P"
] |
mp-1217071 | mp-1217071 | Ti2CuNi | # generated using pymatgen
data_Ti2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04263700
_cell_length_b 3.04263700
_cell_length_c 6.05530000
_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_Ti2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04263700
_cell_length_b 3.04263700
_cell_length_c 6.05530000
_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,
4.5822998326
],
[
0,
0,
1.4730001674
],
[
1.5213185,
1.5213185,
3.02765
],
[
1.5213185,
1.5213185,
1.8630778315086526e-16
]
] | [
[
3.042637,
0,
1.8630778315086526e-16
],
[
-1.8630778315086526e-16,
3.042637,
1.8630778315086526e-16
],
[
0,
0,
6.0553
]
] | [
22,
22,
29,
28
] | [
1,
1,
1
] | -0.195275 | 0 | 0.070555 | 123 | 123 | [
"Cu",
"Ni",
"Ti"
] |
mp-22162 | mp-22162 | YbNiSn | # generated using pymatgen
data_YbNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45137200
_cell_length_b 7.16229500
_cell_length_c 7.63156200
_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_YbNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45137200
_cell_length_b 7.16229500
_cell_length_c 7.63156200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1128429999999996,
6.986546605290001,
6.225553543368001
],
[
3.3385290000000003,
0.17574839471,
1.4060084566320004
],
[
1.1128429999999998,
3.40539910529,
5.221789456632
],
[
3.338529,
3.75689589471,
2.409772543368
],
[
3.3385290000000003,
2... | [
[
4.451372,
0,
2.725679235807076e-16
],
[
-4.385640823149546e-16,
7.162295,
4.385640823149546e-16
],
[
0,
0,
7.631562
]
] | [
70,
70,
70,
70,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.580607 | 0 | 0 | 62 | 62 | [
"Ni",
"Sn",
"Yb"
] |
mp-1223521 | mp-1223521 | La2Ge4IrPd3 | # generated using pymatgen
data_La2Ge4IrPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45125300
_cell_length_b 4.45125300
_cell_length_c 9.97114800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2Ge4IrPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45125300
_cell_length_b 4.45125300
_cell_length_c 9.97114800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2256265,
2.2256265,
2.555395838292
],
[
0,
0,
7.438675830959999
],
[
2.2256265,
2.2256265,
8.645404104216
],
[
0,
0,
1.272398253984
],
[
2.2256265,
0,
5.008198534811999
],
[
-1.3628031846612634e-16,
2.2256265,
5.00819853... | [
[
4.451253,
0,
2.725606369322527e-16
],
[
-2.725606369322527e-16,
4.451253,
2.725606369322527e-16
],
[
0,
0,
9.971148
]
] | [
57,
57,
32,
32,
32,
32,
77,
46,
46,
46
] | [
1,
1,
1
] | -0.848829 | 0 | 0 | 99 | 99 | [
"Ge",
"Ir",
"La",
"Pd"
] |
mp-7604 | mp-7604 | Mg3NF3 | # generated using pymatgen
data_Mg3NF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26130100
_cell_length_b 4.26130100
_cell_length_c 4.26130100
_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_Mg3NF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26130100
_cell_length_b 4.26130100
_cell_length_c 4.26130100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1306505,
0,
2.1306505
],
[
2.1306505,
2.1306505,
2.6092943149267076e-16
],
[
-1.3046471574633538e-16,
2.1306505,
2.1306505
],
[
2.1306505,
2.1306505,
2.1306505000000002
],
[
-1.3046471574633538e-16,
2.1306505,
1.3046471574633538e-16
]... | [
[
4.261301,
0,
2.6092943149267076e-16
],
[
-2.6092943149267076e-16,
4.261301,
2.6092943149267076e-16
],
[
0,
0,
4.261301
]
] | [
12,
12,
12,
7,
9,
9,
9
] | [
1,
1,
1
] | -2.790829 | 4.0633 | 0 | 221 | 221 | [
"Mg",
"N",
"F"
] |
mp-1103552 | mp-1103552 | Eu(AlSe2)2 | # generated using pymatgen
data_Eu(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30708454
_cell_length_b 6.30708454
_cell_length_c 11.03448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.42771463
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(AlSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26626600
_cell_length_b 10.94765600
_cell_length_c 11.03448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.133133001129006,
1.043954250982511e-16,
2.758621000000001
],
[
3.133133001129006,
1.043954250982511e-16,
8.275863000000001
],
[
-0.006310129864275269,
2.630119616525787,
5.517242000000001
],
[
3.13944313099328,
2.843708385151225,
5.517242000000002
],... | [
[
6.266266002258014,
0,
1.775088688940094e-15
],
[
-3.1331330011290075,
5.4738280016770124,
3.8619754469313783e-16
],
[
0,
0,
11.034484
]
] | [
63,
63,
13,
13,
13,
13,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.501681 | 0.9037 | 0 | 66 | 66 | [
"Al",
"Eu",
"Se"
] |
mp-753109 | mp-753109 | Li4Fe2SiO7 | # generated using pymatgen
data_Li4Fe2SiO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98347800
_cell_length_b 5.03850806
_cell_length_c 5.11994182
_cell_angle_alpha 95.36824469
_cell_angle_beta 100.49035692
_cell_angle_gamma 101.81746095
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li4Fe2SiO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98347800
_cell_length_b 5.03850806
_cell_length_c 5.11994182
_cell_angle_alpha 95.36824469
_cell_angle_beta 100.49035692
_cell_angle_gamma 101.81746095
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.37284483471985935,
3.1819668730796207,
3.6916489483788
],
[
1.476994285303373,
1.1993443793068745,
4.422943645597271
],
[
2.2865055542589077,
3.6865857353180864,
-0.6817291524958695
],
[
4.136344674282141,
1.7039632415453405,
0.04956554472260207
],
... | [
[
4.900181978472998,
0,
-0.9073420272049887
],
[
-1.1366821389107167,
4.885930114624961,
-0.4713852996936096
],
[
0,
0,
5.11994182
]
] | [
3,
3,
3,
3,
26,
26,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.274396 | 1.831 | 0.072525 | 2 | 2 | [
"Fe",
"Li",
"O",
"Si"
] |
mp-9225 | mp-9225 | ScSiPt | # generated using pymatgen
data_ScSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14885900
_cell_length_b 6.61783600
_cell_length_c 7.35588600
_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_ScSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14885900
_cell_length_b 6.61783600
_cell_length_c 7.35588600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.11164425,
3.3160784985519998,
5.877875181906
],
[
1.0372147499999995,
6.610675501447999,
2.1999321819060005
],
[
3.11164425,
0.007160498552,
5.155953818094
],
[
1.0372147499999997,
3.301757501448,
1.4780108180940001
],
[
1.0372147499999997,
... | [
[
4.148859,
0,
2.540443447231844e-16
],
[
-4.0522558373410616e-16,
6.617836,
4.0522558373410616e-16
],
[
0,
0,
7.355886
]
] | [
21,
21,
21,
21,
14,
14,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.167236 | 0 | 0 | 62 | 62 | [
"Sc",
"Si",
"Pt"
] |
mp-23446 | mp-23446 | GeBi2O5 | # generated using pymatgen
data_GeBi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40834030
_cell_length_b 8.40834030
_cell_length_c 5.48159900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.02636477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GeBi2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60987600
_cell_length_b 15.85339199
_cell_length_c 5.48159900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7906737116730005,
1.6648353442430286,
7.819222221017756
],
[
1.0498742116730007,
3.6236972342526825,
-1.2822802932663984
],
[
1.3492243330630003,
0.2619092874174222,
5.471994110913959
],
[
4.090023833063001,
5.026623291078288,
1.0649478168373985
],
... | [
[
5.481599,
0,
3.3565113347796663e-16
],
[
8.504609023031735e-16,
5.28853257849571,
-1.8713983722486434
],
[
0,
0,
8.4083403
]
] | [
32,
32,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864736 | 2.5151 | 0.005678 | 36 | 36 | [
"Bi",
"Ge",
"O"
] |
mp-1188559 | mp-1188559 | YAgSe2 | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28659900
_cell_length_b 6.85578200
_cell_length_c 13.86607400
_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_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28659900
_cell_length_b 6.85578200
_cell_length_c 13.86607400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1623799044339997,
4.860002157762,
8.708532311404
],
[
3.3056794044339997,
5.423670842238,
5.157541688596001
],
[
3.1242190955659996,
1.4321111577619998,
12.090578688596
],
[
0.9809195955659998,
1.995779842238,
1.775495311404
],
[
2.134533405044... | [
[
4.286599,
0,
2.6247848722891224e-16
],
[
-4.1979557409760194e-16,
6.855782,
4.1979557409760194e-16
],
[
0,
0,
13.866074
]
] | [
39,
39,
39,
39,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.449088 | 1.6561 | 0 | 19 | 19 | [
"Ag",
"Se",
"Y"
] |
mp-764583 | mp-764583 | Mn6O5F7 | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75080900
_cell_length_b 5.66489501
_cell_length_c 7.91963311
_cell_angle_alpha 86.80633176
_cell_angle_beta 88.19775389
_cell_angle_gamma 88.34048584
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75080900
_cell_length_b 5.66489501
_cell_length_c 7.91963311
_cell_angle_alpha 86.80633176
_cell_angle_beta 88.19775389
_cell_angle_gamma 88.34048584
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.390199459469794,
2.7564410618923696,
0.25603031733233095
],
[
2.363637455152566,
0.9452743816463284,
2.7816123695757944
],
[
2.665649877104329,
4.727881524768212,
5.537948250547787
],
[
0.11810037478135266,
3.7711351882428534,
2.817061141577853
],
... | [
[
4.748458908915713,
0,
0.14941266619668317
],
[
0.15420574528524483,
5.653994518989684,
0.3155979113975927
],
[
0,
0,
7.91963311
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.419197 | 0.1426 | 0.064755 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1215277 | mp-1215277 | ZrMnAl | # generated using pymatgen
data_ZrMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14539270
_cell_length_b 5.24880783
_cell_length_c 8.45426500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.67008143
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24880783
_cell_length_b 8.85129747
_cell_length_c 8.45426500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.07472606357000398,
3.0068950779564005,
4.707656014070001
],
[
2.619844220657983,
1.4975512059434453,
3.626025804235
],
[
2.619844220657983,
1.4975512059434453,
0.601106695765001
],
[
0.07472606357000398,
3.0068950779564005,
7.97374148593
],
[
3... | [
[
5.145158815289141,
0,
1.4575048701298513e-15
],
[
-2.468120280371198,
4.514803242538227,
3.150644350205579e-16
],
[
0,
0,
8.454265
]
] | [
40,
40,
40,
40,
25,
25,
25,
25,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.355281 | 0 | 0.007337 | 38 | 38 | [
"Al",
"Mn",
"Zr"
] |
mp-1220380 | mp-1220380 | Nd3NiSn7 | # generated using pymatgen
data_Nd3NiSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.73502385
_cell_length_b 13.73502385
_cell_length_c 4.59676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.72056469
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd3NiSn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59992000
_cell_length_b 27.08217600
_cell_length_c 4.59676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4135842376527393e-15,
3.692200268076503,
8.002923218541412
],
[
3.2324704300770177e-16,
0.8443025799649346,
4.970858420600281
],
[
2.298382000000001,
2.2669544225926614,
13.346766607215377
],
[
2.298382000000001,
2.853344187115403,
3.0641312348779057
... | [
[
4.596764,
0,
2.8147061595178923e-16
],
[
1.7362444300430864e-15,
4.534970028171916,
-0.7702667368238627
],
[
0,
0,
13.73502385
]
] | [
60,
60,
60,
28,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.590578 | 0 | 0 | 38 | 38 | [
"Nd",
"Ni",
"Sn"
] |
mp-1173431 | mp-1173431 | NbFeNi(O2F)2 | # generated using pymatgen
data_NbFeNi(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10029700
_cell_length_b 4.76887294
_cell_length_c 14.24567035
_cell_angle_alpha 89.33878121
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NbFeNi(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76887294
_cell_length_b 3.10029700
_cell_length_c 14.24567035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.66121879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.5501484999999997,
2.3291579582730506,
2.2821430117741026
],
[
1.5501484999999997,
2.3453090553444897,
7.017516596069561
],
[
-2.897096557420785e-16,
4.731317730855715,
4.584099734732851
],
[
-2.892970741488534e-16,
4.724579762104034,
9.30876831459045
... | [
[
3.100297,
0,
1.8983843987280708e-16
],
[
-2.9198980412247086e-16,
4.7685553798167035,
-0.05503369409201374
],
[
0,
0,
14.24567035
]
] | [
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41,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.388174 | 1.3901 | 0.047531 | 6 | 6 | [
"F",
"Fe",
"Nb",
"Ni",
"O"
] |
mp-1102008 | mp-1102008 | PrPO4 | # generated using pymatgen
data_PrPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99445286
_cell_length_b 5.99445286
_cell_length_c 5.99445286
_cell_angle_alpha 105.92555908
_cell_angle_beta 105.92555908
_cell_angle_gamma 116.82221410
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22132201
_cell_length_b 7.22132201
_cell_length_c 6.28003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.502753493369873,
1.1846868594090536,
1.3524192112428293
],
[
0,
0,
0
],
[
1.241127201356793,
2.369373718818107,
4.349645641382647
],
[
-1.0204990906562867,
3.5540605782271615,
1.3524192115224654
],
[
1.8391679491086355,
1.6443169283751407,
... | [
[
5.764379785382953,
0,
-1.6448072188969887
],
[
-3.282125382669367,
4.738747437636214,
-1.644807218337716
],
[
0,
0,
5.99445286
]
] | [
59,
59,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.434823 | 5.4946 | 0.011415 | 141 | 141 | [
"O",
"P",
"Pr"
] |
mp-979081 | mp-979081 | TmMg5 | # generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25436409
_cell_length_b 3.25436409
_cell_length_c 15.88682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000181
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25436409
_cell_length_b 3.25436409
_cell_length_c 15.88682100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.759407513720685e-17,
1.8789080005370276,
7.9434105
],
[
0,
0,
5.142500410416
],
[
2.759407513720685e-17,
1.8789080005370276,
2.567961633261001
],
[
0,
0,
0
],
[
2.759407513720685e-17,
1.8789080005370276,
13.318859366739002
],
[
... | [
[
3.2543640009666506,
0,
9.218862917290933e-16
],
[
-1.6271820004833253,
2.818362000805541,
1.9927232830392946e-16
],
[
0,
0,
15.886821
]
] | [
69,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.034252 | 0 | 0.06411 | 187 | 187 | [
"Mg",
"Tm"
] |
mp-1262600 | mp-1262600 | AlCrF5 | # generated using pymatgen
data_AlCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27135294
_cell_length_b 5.27135294
_cell_length_c 5.27135294
_cell_angle_alpha 139.34926499
_cell_angle_beta 106.18023380
_cell_angle_gamma 87.85924354
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66201800
_cell_length_b 6.33150800
_cell_length_c 7.59277800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.421241164149606,
2.4313391309159793,
4.006136113921004
],
[
0,
0,
0
],
[
2.829411337314313,
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2.904208369951482
],
[
2.0130709909848994,
1.022159284028387,
5.108063857890526
],
[
1.9398347992730092,
3.587051873405581,
... | [
[
3.4340033236072514,
0,
1.2720051194771895
],
[
1.408479004691961,
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1.4689141681172218
],
[
0,
0,
5.2713529402475965
]
] | [
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24,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.412324 | 2.4456 | 0.009801 | 71 | 71 | [
"Al",
"Cr",
"F"
] |
mp-676553 | mp-676553 | RbCrI3 | # generated using pymatgen
data_RbCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08457642
_cell_length_b 8.08457642
_cell_length_c 7.02522113
_cell_angle_alpha 85.40497228
_cell_angle_beta 85.40497228
_cell_angle_gamma 60.17367567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.99062801
_cell_length_b 8.10579000
_cell_length_c 7.02522113
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.31245167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0345983699662002,
4.637256082356863,
8.158763879736837
],
[
5.294631443660419,
2.3688054539011123,
4.509666807343553
],
[
0,
0,
0
],
[
3.501320453582857,
0,
0.2814037360660955
],
[
1.38844823487604,
1.1640641303108001,
2.118590859222316... | [
[
7.002640907165714,
0,
0.562807472132191
],
[
0.3265889064609076,
7.006061536257976,
4.021046794948202
],
[
0,
0,
8.08457642
]
] | [
37,
37,
24,
24,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.996426 | 0 | 0.067528 | 12 | 12 | [
"Cr",
"I",
"Rb"
] |
mp-1078159 | mp-1078159 | Ce2Fe(SeO)2 | # generated using pymatgen
data_Ce2Fe(SeO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04669590
_cell_length_b 6.04669590
_cell_length_c 7.15850255
_cell_angle_alpha 60.21391306
_cell_angle_beta 60.21391306
_cell_angle_gamma 37.82728097
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2Fe(SeO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44044801
_cell_length_b 3.91998400
_cell_length_c 7.15850255
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.67599410
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.3488009226307685,
0.7648583144221558,
2.2891324007547236
],
[
3.760147706404904,
4.680174500093187,
7.802111907717261
],
[
2.554474314517836,
2.7225164072576713,
5.045622154235993
],
[
1.1828255253331943,
3.830041526762908,
2.831095375282916
],
[
... | [
[
3.748156171142921,
0,
1.1478675460816818
],
[
1.3607924578927515,
5.445032814515345,
2.2499761870895676
],
[
0,
0,
6.693400575300737
]
] | [
58,
58,
26,
34,
34,
8,
8
] | [
1,
1,
1
] | -2.467031 | 0 | 0.075606 | 12 | 12 | [
"Ce",
"Fe",
"O",
"Se"
] |
mp-1111587 | mp-1111587 | K2TlAsF6 | # generated using pymatgen
data_K2TlAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63690708
_cell_length_b 6.63690708
_cell_length_c 6.63690708
_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_K2TlAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38600400
_cell_length_b 9.38600400
_cell_length_c 9.38600400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9159100446122683,
1.3547529846887536,
3.3184535400000015
],
[
5.747730133836799,
4.064258954066263,
9.95536062
],
[
3.831820089224533,
2.709505969377508,
6.636907079999999
],
[
0,
0,
0
],
[
2.7592170098488005,
4.226395791273811,
4.77910... | [
[
5.747730133836799,
0,
3.318453539999999
],
[
1.915910044612265,
5.419011938755017,
3.31845354
],
[
0,
0,
6.636907079999999
]
] | [
19,
19,
81,
33,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.531584 | 3.0494 | 0.058069 | 225 | 225 | [
"As",
"F",
"K",
"Tl"
] |
mp-1223506 | mp-1223506 | KBa2Bi2O7 | # generated using pymatgen
data_KBa2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.57884223
_cell_length_b 11.57884223
_cell_length_c 11.57884223
_cell_angle_alpha 158.23587119
_cell_angle_beta 158.23587119
_cell_angle_gamma 30.97006256
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_KBa2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37189400
_cell_length_b 4.37189400
_cell_length_c 22.31706601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.836914683452114,
2.9437729434010764,
3.1779230378194065
],
[
2.0881043921107896,
2.1667571634592835,
-0.7171598012616508
],
[
1.286437292873029,
1.3348936146128811,
6.6916545899068
],
[
3.7326978276012124,
3.8732976126773613,
7.837513848281155
],
[... | [
[
4.293277983256406,
0,
-0.8253613259363723
],
[
-0.15867160837884595,
4.290344876768521,
-0.8253613262966804
],
[
0,
0,
11.57884223
]
] | [
19,
56,
56,
83,
83,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.122191 | 0 | 0 | 107 | 107 | [
"Ba",
"Bi",
"K",
"O"
] |
mp-1513 | mp-1513 | Co9S8 | # generated using pymatgen
data_Co9S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93283126
_cell_length_b 6.93283126
_cell_length_c 6.93283126
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Co9S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80450399
_cell_length_b 9.80450399
_cell_length_c 9.80450399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
6.992449828256384,
4.944404445192035,
8.687222340914929
],
[
4.027136325435846,
4.944404445192035,
10.39924689
],
[
3.9782076629786562,
0.7162285747468257,
3.4664156299999997
],
[
1.0128941601581185,
0.716228574746825,
5.17844017908507
],
[
1.012... | [
[
6.004007991310879,
0,
3.4664156299999993
],
[
2.0013359971036246,
5.660633019938858,
3.4664156300000006
],
[
0,
0,
6.9328312599999995
]
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.716322 | 0 | 0 | 225 | 225 | [
"Co",
"S"
] |
mp-1104158 | mp-1104158 | Pr3Rh2 | # generated using pymatgen
data_Pr3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65643390
_cell_length_b 7.65643390
_cell_length_c 7.65643347
_cell_angle_alpha 71.51275092
_cell_angle_beta 71.51275092
_cell_angle_gamma 71.51274465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94792022
_cell_length_b 8.94792022
_cell_length_c 16.95266847
_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
],
[
1.8323970082317886,
1.433404018584507,
2.5447624550386485
],
[
7.177102257848741,
5.6143331232130995,
9.96728344332479
],
[
5.867091732713017,
5.882964672109857,
6.072775999643526
],
[
6.648613344250981,
2.3679480590611517,
7... | [
[
7.26131785913892,
0,
2.42780621418172
],
[
1.7481814069416106,
7.047737141797605,
2.42780621418172
],
[
0,
0,
7.65643347
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.582486 | 0 | 0 | 148 | 148 | [
"Pr",
"Rh"
] |
mp-758711 | mp-758711 | V6O11F | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50719834
_cell_length_b 5.50719834
_cell_length_c 7.12327817
_cell_angle_alpha 71.99374235
_cell_angle_beta 71.99374235
_cell_angle_gamma 74.03875501
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79424600
_cell_length_b 6.63160400
_cell_length_c 7.12327817
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.77789804
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4151482934032016,
3.4508297318329,
8.825668077356283
],
[
4.596290504310019,
5.04453007132,
4.0567821552327334
],
[
2.3207049088644607,
3.5663048481502315,
5.264028992356283
],
[
4.516407501651426,
4.977662817923709,
7.649880481593811
],
[
0.50... | [
[
5.237470969793552,
0,
1.7023899073562827
],
[
1.039054231018644,
5.133368140357018,
1.7023899073562831
],
[
0,
0,
7.12327817
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.517055 | 0.528 | 0.026572 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-622211 | mp-622211 | Ba2EuCu3O7 | # generated using pymatgen
data_Ba2EuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85432100
_cell_length_b 3.94799900
_cell_length_c 11.78208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2EuCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85432100
_cell_length_b 3.94799900
_cell_length_c 11.78208000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
9.644539700160001
],
[
0,
0,
2.13754029984
],
[
0,
0,
5.89104
],
[
1.9271604999999998,
1.9739995,
7.653061846080001
],
[
1.9271604999999998,
1.9739995,
2.3887715534808445e-16
],
[
1.9271604999999998,
1.9739995,
4.129... | [
[
3.854321,
0,
2.360090937768213e-16
],
[
-2.4174521691934755e-16,
3.947999,
2.4174521691934755e-16
],
[
0,
0,
11.78208
]
] | [
56,
56,
63,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.035791 | 0 | 0.028656 | 47 | 47 | [
"Ba",
"Cu",
"Eu",
"O"
] |
mp-20320 | mp-20320 | InTe | # generated using pymatgen
data_InTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09032242
_cell_length_b 7.09032242
_cell_length_c 7.09032242
_cell_angle_alpha 105.05291148
_cell_angle_beta 105.05291148
_cell_angle_gamma 118.72316579
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_InTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62743400
_cell_length_b 8.62743400
_cell_length_c 7.22671800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
0.7058159315236849,
1.384989014733746,
6.169605243664692
],
[
2.117447794571055,
4.154967044201238,
4.328170890994079
],
[
4.129329899049482,
1.384989014733746,
1.7037268573492885
],
[
-1.3060661729547425,
4.154967044201238,
1.7037268573094826
],
[
... | [
[
6.847027935051593,
0,
-1.8414343526308081
],
[
-4.0237642089568535,
5.539956058934984,
-1.8414343527104187
],
[
0,
0,
7.090322419999999
]
] | [
49,
49,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.487888 | 0.0138 | 0.011963 | 140 | 140 | [
"In",
"Te"
] |
mp-622110 | mp-622110 | Ba2ErCu3O7 | # generated using pymatgen
data_Ba2ErCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83476200
_cell_length_b 3.93312500
_cell_length_c 11.78876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2ErCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83476200
_cell_length_b 3.93312500
_cell_length_c 11.78876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.2041722354741083e-16,
1.9665625,
3.751575325177
],
[
-1.2041722354741083e-16,
1.9665625,
8.037193674823001
],
[
-1.2041722354741083e-16,
1.9665625,
1.2041722354741083e-16
],
[
1.917381,
0,
1.7017795377640004
],
[
1.917381,
0,
10.086989... | [
[
3.834762,
0,
2.348114504395951e-16
],
[
-2.4083444709482166e-16,
3.933125,
2.4083444709482166e-16
],
[
0,
0,
11.788769
]
] | [
56,
56,
68,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.19326 | 0 | 0.033434 | 47 | 47 | [
"Ba",
"Cu",
"Er",
"O"
] |
mp-1095653 | mp-1095653 | Yb3(CuGe)4 | # generated using pymatgen
data_Yb3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94548212
_cell_length_b 7.94548212
_cell_length_c 7.94548212
_cell_angle_alpha 149.16876947
_cell_angle_beta 130.39234250
_cell_angle_gamma 59.55581350
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb3(CuGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22411800
_cell_length_b 6.66646200
_cell_length_c 13.79267400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.686571792987281,
3.001070792694438,
5.424299008743733
],
[
0.4322490133685411,
0.7859504298987462,
1.5676012909386874
],
[
2.8687476903509013,
5.2161911554901295,
2.458364837858049
],
[
0.941153950845319,
3.119775146828674,
3.4132042009976202
],
[
... | [
[
4.072146882255118,
0,
-1.1228502313092728
],
[
-0.7711501785356738,
6.002141585388876,
-2.796665759893991
],
[
0,
0,
7.945482120000001
]
] | [
70,
70,
70,
29,
29,
29,
29,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.498807 | 0 | 0.000122 | 71 | 71 | [
"Cu",
"Ge",
"Yb"
] |
mp-2157 | mp-2157 | Co3W | # generated using pymatgen
data_Co3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11331775
_cell_length_b 5.11331775
_cell_length_c 4.09275100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999680
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Co3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11331775
_cell_length_b 5.11331775
_cell_length_c 4.09275100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.0231877500000002,
0.7162051505786927,
1.2405036294439344
],
[
1.0231877500000002,
0.7162051505786927,
3.8728140405551845
],
[
1.023187750000001,
2.995852910755265,
2.5566587076800134
],
[
3.069563250000001,
3.7120580613339573,
1.3161549982351979
],
... | [
[
4.092751,
0,
2.5060872059285646e-16
],
[
1.6953909923738487e-15,
4.4282632119126495,
-2.5566591223208683
],
[
0,
0,
5.11331775
]
] | [
27,
27,
27,
27,
27,
27,
74,
74
] | [
1,
1,
1
] | -0.084351 | 0 | 0 | 194 | 194 | [
"Co",
"W"
] |
mp-1009594 | mp-1009594 | Pr | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73414048
_cell_length_b 3.73414048
_cell_length_c 6.07299600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.39567096
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
... | # generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71178600
_cell_length_b 6.48057599
_cell_length_c 6.07299600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_... | [
[
-7.304418655462789e-16,
0.9892664060465642,
4.554747
],
[
1.8558929983055514,
2.251021590909118,
1.518249000000001
]
] | [
[
3.7117859966111033,
0,
1.0514633971772639e-15
],
[
-1.855892998305552,
3.240287996955681,
2.286501593199281e-16
],
[
0,
0,
6.072996
]
] | [
59,
59
] | [
1,
1,
1
] | 0.031773 | 0 | 0.031773 | 63 | 63 | [
"Pr"
] |
mp-10340 | mp-10340 | Na2GeTeO6 | # generated using pymatgen
data_Na2GeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18405360
_cell_length_b 5.18405360
_cell_length_c 10.82241000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Na2GeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18405360
_cell_length_b 5.18405360
_cell_length_c 10.82241000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-4.879080101890049e-16,
2.993014664998856,
0.4372253640000006
],
[
-4.879080101890049e-16,
2.993014664998856,
4.973979635999999
],
[
2.5920269986348474,
1.4965073324994278,
5.848430364
],
[
2.5920269986348474,
1.4965073324994278,
10.385184636
],
[
... | [
[
5.184053997269694,
0,
1.4685229784519472e-15
],
[
-2.592026998634848,
4.489521997498284,
3.174317323924157e-16
],
[
0,
0,
10.82241
]
] | [
11,
11,
11,
11,
32,
32,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.950416 | 2.6709 | 0 | 163 | 163 | [
"Ge",
"Na",
"O",
"Te"
] |
mp-1222707 | mp-1222707 | LaThN2 | # generated using pymatgen
data_LaThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43450329
_cell_length_b 6.43450329
_cell_length_c 6.43450362
_cell_angle_alpha 33.43604367
_cell_angle_beta 33.43604367
_cell_angle_gamma 33.43604986
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70192171
_cell_length_b 3.70192171
_cell_length_c 18.20749393
_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
],
[
2.5791235050797523,
1.5786931767838195,
4.282153417981739
],
[
1.2472744435505887,
0.7634623350653623,
2.281866764256681
],
[
3.9109725666089163,
2.393924018502277,
6.282440071706797
]
] | [
[
3.5454487475565455,
0,
1.0649016079817388
],
[
1.6127982626029596,
3.1573863535676394,
1.064901607981739
],
[
0,
0,
6.43450362
]
] | [
57,
90,
7,
7
] | [
1,
1,
1
] | -1.684133 | 0 | 0 | 166 | 166 | [
"La",
"N",
"Th"
] |
mp-867926 | mp-867926 | LiInPd2 | # generated using pymatgen
data_LiInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49869395
_cell_length_b 4.49869395
_cell_length_c 4.49869395
_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_LiInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36211400
_cell_length_b 6.36211400
_cell_length_c 6.36211400
_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
],
[
2.59732216303424,
1.8365841144076238,
4.49869395
],
[
3.8959832445513602,
2.7548761716114347,
6.748040924999999
],
[
1.298661081517121,
0.9182920572038131,
2.2493469750000012
]
] | [
[
3.8959832445513616,
0,
2.2493469749999995
],
[
1.2986610815171193,
3.673168228815246,
2.249346975
],
[
0,
0,
4.498693949999999
]
] | [
3,
49,
46,
46
] | [
1,
1,
1
] | -0.593853 | 0 | 0 | 225 | 225 | [
"Li",
"In",
"Pd"
] |
mp-756873 | mp-756873 | Li2CrO4 | # generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19349200
_cell_length_b 5.28603073
_cell_length_c 7.77281661
_cell_angle_alpha 82.78585143
_cell_angle_beta 109.18561409
_cell_angle_gamma 114.05439537
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19349200
_cell_length_b 5.28603073
_cell_length_c 7.77281661
_cell_angle_alpha 82.78585143
_cell_angle_beta 109.18561409
_cell_angle_gamma 114.05439537
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.239807927686877,
3.457489201000896,
8.175138736637198
],
[
5.339354254508185,
1.248513499158748,
5.992224976763584
],
[
1.7728923888154233,
3.491208936199408,
3.9659223449652976
],
[
2.5419258239194447,
3.6810356962748543,
1.0120053222123475
],
[
... | [
[
4.90503980794726,
0,
1.706734787984561
],
[
2.050336230107377,
4.826758545449705,
0.6638103388330562
],
[
0,
0,
7.77281661
]
] | [
3,
3,
3,
3,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.017888 | 2.5025 | 0.070387 | 1 | 1 | [
"Cr",
"Li",
"O"
] |
mp-24147 | mp-24147 | AcH2 | # generated using pymatgen
data_AcH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17310663
_cell_length_b 4.17310663
_cell_length_c 4.17310663
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | # generated using pymatgen
data_AcH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90166399
_cell_length_b 5.90166399
_cell_length_c 5.90166399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac... | [
[
0,
0,
0
],
[
1.2046721180937565,
0.8518318238104566,
2.086553315000001
],
[
3.6140163542812695,
2.555495471431369,
6.259659945
]
] | [
[
3.6140163542812687,
0,
2.0865533149999997
],
[
1.2046721180937572,
3.407327295241825,
2.0865533149999997
],
[
0,
0,
4.17310663
]
] | [
89,
1,
1
] | [
1,
1,
1
] | -0.677955 | 0 | 0 | 225 | 225 | [
"Ac",
"H"
] |
mp-568953 | mp-568953 | LuAg4 | # generated using pymatgen
data_LuAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24204244
_cell_length_b 5.24204244
_cell_length_c 5.24204244
_cell_angle_alpha 99.03541936
_cell_angle_beta 99.03541936
_cell_angle_gamma 133.30721422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80640401
_cell_length_b 6.80640401
_cell_length_c 4.15472800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
1.5158653708336272,
1.9289246747021305,
1.7300727721765443
],
[
2.671693214462286,
0.987703611382934,
4.294283522889549
],
[
3.050151266338866,
3.825150816421756,
3.4174687175545686
],
[
4.205979109967525,
2.8839297531025596,
... | [
[
3.8145629876281637,
0,
1.6464732004805542
],
[
1.907281493172988,
4.81285442780469,
0.8232365999635636
],
[
0,
0,
5.24204244
]
] | [
71,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.230931 | 0 | 0 | 87 | 87 | [
"Ag",
"Lu"
] |
mp-1069375 | mp-1069375 | NdAl3Cu | # generated using pymatgen
data_NdAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10977328
_cell_length_b 6.10977328
_cell_length_c 6.10977328
_cell_angle_alpha 139.47990328
_cell_angle_beta 139.47990328
_cell_angle_gamma 58.64384928
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23140400
_cell_length_b 4.23140400
_cell_length_c 10.65400200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4286357301255634,
3.932454110086492,
3.1789335637396654
],
[
1.4006364321242266,
1.6064519324256366,
3.7945416885062198
],
[
0.5873105739981735,
2.950073027778456,
1.591115585132141
],
[
2.8425423644138745,
0.98377715237957,
1.5911155849532748
],
[... | [
[
3.9696096587038734,
0,
-1.4652573002497344
],
[
-0.5408539221275294,
3.932591750797772,
-1.4652572998920044
],
[
0,
0,
6.10977328
]
] | [
60,
13,
13,
13,
29
] | [
1,
1,
1
] | -0.471645 | 0 | 0 | 107 | 107 | [
"Al",
"Cu",
"Nd"
] |
mp-5200 | mp-5200 | PrBRh3 | # generated using pymatgen
data_PrBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27674900
_cell_length_b 4.27674900
_cell_length_c 4.27674900
_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_PrBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27674900
_cell_length_b 4.27674900
_cell_length_c 4.27674900
_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
],
[
2.1383745,
2.1383745,
2.1383745000000003
],
[
-1.3093767434016608e-16,
2.1383745,
2.1383745
],
[
2.1383745,
2.1383745,
2.6187534868033217e-16
],
[
2.1383745,
0,
2.1383745
]
] | [
[
4.276749,
0,
2.6187534868033217e-16
],
[
-2.6187534868033217e-16,
4.276749,
2.6187534868033217e-16
],
[
0,
0,
4.276749
]
] | [
59,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.671224 | 0 | 0 | 221 | 221 | [
"Pr",
"B",
"Rh"
] |
mvc-14154 | mvc-14154 | YMoO3 | # generated using pymatgen
data_YMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51937500
_cell_length_b 5.86300700
_cell_length_c 8.05104500
_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_YMoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51937500
_cell_length_b 5.86300700
_cell_length_c 8.05104500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
2.876184948125,
2.5361081709269997,
2.0127612500000005
],
[
0.11649744812499999,
0.39539532907299996,
6.038283750000001
],
[
5.402877551875,
5.467611670926999,
2.0127612500000005
],
[
2.643190051875,
3.326898829073,
6.038283750000001
],
[
2.75968... | [
[
5.519375,
0,
3.3796424635219614e-16
],
[
-3.5900563779642626e-16,
5.863007,
3.5900563779642626e-16
],
[
0,
0,
8.051045
]
] | [
39,
39,
39,
39,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.896965 | 2.2622 | 0.01884 | 62 | 62 | [
"Mo",
"O",
"Y"
] |
mp-1223546 | mp-1223546 | KCrO3F | # generated using pymatgen
data_KCrO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63302600
_cell_length_b 5.63519736
_cell_length_c 7.70742470
_cell_angle_alpha 110.38240145
_cell_angle_beta 110.93857236
_cell_angle_gamma 90.02036547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KCrO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63302600
_cell_length_b 5.63519736
_cell_length_c 7.70742470
_cell_angle_alpha 110.38240145
_cell_angle_beta 110.93857236
_cell_angle_gamma 90.02036547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7652917262635235,
1.3228973027992614,
1.854529664523149
],
[
2.2778758206672496,
2.6205727600256115,
-1.9872825155473963
],
[
0.7617292814642168,
3.877780330698409,
1.8718762945207967
],
[
4.4666722666841965,
5.2110455687736,
3.7341512058864423
],
... | [
[
5.261044066146763,
0,
-2.01305669337402
],
[
-0.7531220754209629,
5.228409115445996,
-1.9626498789100963
],
[
0,
0,
7.7074247
]
] | [
19,
19,
24,
24,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.090265 | 2.736 | 0.01378 | 1 | 1 | [
"Cr",
"F",
"K",
"O"
] |
mp-1226216 | mp-1226216 | CrFeSb4 | # generated using pymatgen
data_CrFeSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22437700
_cell_length_b 5.94364900
_cell_length_c 6.69072784
_cell_angle_alpha 89.93859998
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrFeSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94364900
_cell_length_b 3.22437700
_cell_length_c 6.69072784
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06140002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6121884999999998,
2.971822793584128,
3.3485486231380404
],
[
0,
0,
0
],
[
1.6121885,
1.8010850913428351,
5.797659351102342
],
[
1.6121884999999998,
4.142560495825421,
0.8994378951737385
],
[
-2.9926586667652746e-16,
4.887382498935824,
4... | [
[
3.224377,
0,
1.9743614861471727e-16
],
[
-3.6394332717959477e-16,
5.943645587168256,
0.006369406276080192
],
[
0,
0,
6.69072784
]
] | [
24,
26,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.091443 | 0 | 0.028567 | 10 | 10 | [
"Cr",
"Fe",
"Sb"
] |
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