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-11160 | mp-11160 | SmSbIr | # generated using pymatgen
data_SmSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57203300
_cell_length_b 7.32776100
_cell_length_c 7.98952900
_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_SmSbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57203300
_cell_length_b 7.32776100
_cell_length_c 7.98952900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.42902475,
3.570649396797,
6.44954728525
],
[
1.14300825,
0.093231103203,
2.4547827852500004
],
[
3.4290247499999995,
7.2345298967969995,
5.53474621475
],
[
1.1430082499999998,
3.757111603203,
1.5399817147500003
],
[
1.1430082499999998,
4.96... | [
[
4.572033,
0,
2.7995627895230357e-16
],
[
-4.486959526783404e-16,
7.327761,
4.486959526783404e-16
],
[
0,
0,
7.989529
]
] | [
62,
62,
62,
62,
51,
51,
51,
51,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.886188 | 0 | 0 | 62 | 62 | [
"Ir",
"Sb",
"Sm"
] |
mp-1219916 | mp-1219916 | Pr(ZnGa)2 | # generated using pymatgen
data_Pr(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29357200
_cell_length_b 4.29357200
_cell_length_c 6.14932218
_cell_angle_alpha 69.56715003
_cell_angle_beta 69.56715003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29357200
_cell_length_b 4.29357200
_cell_length_c 10.69519201
_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
],
[
1.3365557602262224,
1.5369404716854822,
3.587599116129795
],
[
2.1284490842254686,
2.447547349323153,
-0.4361293797059545
],
[
2.8779656975702,
0.9961219552521584,
1.5757348679677956
],
[
0.5870391468814911,
2.9883658657564767,
... | [
[
4.023428972914554,
0,
-1.4989262220322037
],
[
-0.5584241284628633,
3.9844878210086354,
-1.4989262210557093
],
[
0,
0,
6.149322179511753
]
] | [
59,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.473655 | 0 | 0 | 139 | 139 | [
"Ga",
"Pr",
"Zn"
] |
mp-1209907 | mp-1209907 | Nd2Si5Rh3 | # generated using pymatgen
data_Nd2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25631383
_cell_length_b 8.25631383
_cell_length_c 8.25631383
_cell_angle_alpha 138.29520013
_cell_angle_beta 105.50591290
_cell_angle_gamma 89.20240141
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd2Si5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87786400
_cell_length_b 9.99431600
_cell_length_c 11.75717800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.841518933712078,
6.839788481045103,
6.808014968009703
],
[
0.9555140386039314,
0.7750454080678006,
5.7478186254333785
],
[
2.8648497453636645,
2.77409160063772,
8.991584998216064
],
[
4.932183226952344,
4.840742288475183,
3.5642485952270166
],
[
... | [
[
5.492866978141584,
0,
2.092294815015638
],
[
2.3041659941744252,
7.614833889112903,
2.207224948200139
],
[
0,
0,
8.256313830227304
]
] | [
60,
60,
60,
60,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.961232 | 0 | 0 | 72 | 72 | [
"Nd",
"Rh",
"Si"
] |
mp-1224040 | mp-1224040 | K4MgCu3F12 | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86411024
_cell_length_b 5.86411024
_cell_length_c 8.02611734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 87.27808972
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09379600
_cell_length_b 8.48773362
_cell_length_c 8.02611734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.189224641757962,
4.393120710836167,
8.010265758253501
],
[
1.3964082139193204,
1.4643735702787224,
4.0289102517465
],
[
1.3964082139193204,
1.4643735702787224,
8.010265758253501
],
[
4.189224641757962,
4.393120710836167,
4.028910251746501
],
[
... | [
[
5.86411024,
0,
3.5907319176316083e-16
],
[
-0.27847738432271735,
5.85749428111489,
3.5907319176316083e-16
],
[
0,
0,
8.02611734
]
] | [
19,
19,
19,
19,
12,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.644064 | 0 | 0.012802 | 65 | 65 | [
"Cu",
"F",
"K",
"Mg"
] |
mp-1227336 | mp-1227336 | BaSrTi2O6 | # generated using pymatgen
data_BaSrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99101800
_cell_length_b 3.99101800
_cell_length_c 7.97502600
_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_BaSrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99101800
_cell_length_b 3.99101800
_cell_length_c 7.97502600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9955089999999998,
1.995509,
2.443793709519736e-16
],
[
1.9955089999999998,
1.995509,
3.9875130000000003
],
[
0,
0,
5.939273013084
],
[
0,
0,
2.035752986916
],
[
0,
0,
0
],
[
0,
0,
3.987513
],
[
-1.221896854759868... | [
[
3.991018,
0,
2.443793709519736e-16
],
[
-2.443793709519736e-16,
3.991018,
2.443793709519736e-16
],
[
0,
0,
7.975026
]
] | [
56,
38,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.513699 | 1.7491 | 0.008545 | 123 | 123 | [
"Ba",
"O",
"Sr",
"Ti"
] |
mp-1207007 | mp-1207007 | Tm(MnSi)2 | # generated using pymatgen
data_Tm(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81961067
_cell_length_b 5.81961067
_cell_length_c 5.81961067
_cell_angle_alpha 141.30712711
_cell_angle_beta 141.30712711
_cell_angle_gamma 55.87388554
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85583200
_cell_length_b 3.85583200
_cell_length_c 10.28282999
_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
],
[
2.6164562347207596,
0.9025886160524638,
1.6324483752377417
],
[
0.5731610153615688,
2.7077658481573916,
1.6324483752147199
],
[
1.216022438890387,
1.3764259773532221,
3.463413947002978
],
[
1.9735948111919412,
2.2339284868566334,... | [
[
3.6381038444003555,
0,
-1.2773569597507475
],
[
-0.4484865943180267,
3.6103544642098555,
-1.2773569597967906
],
[
0,
0,
5.819610669999999
]
] | [
69,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.604935 | 0 | 0 | 139 | 139 | [
"Mn",
"Si",
"Tm"
] |
mp-1224402 | mp-1224402 | HfAlMo | # generated using pymatgen
data_HfAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31451643
_cell_length_b 5.31451643
_cell_length_c 8.75583500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.42726302
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28015800
_cell_length_b 9.22476401
_cell_length_c 8.75583500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6400790022661926,
1.5254254257370934,
7.122635364955
],
[
7.973850653491015e-16,
3.0372627740917726,
5.996451111420001
],
[
7.973850653491015e-16,
3.0372627740917726,
2.7593838885800004
],
[
2.6400790022661926,
1.5254254257370934,
1.6331996350450009
... | [
[
5.280158004532384,
0,
1.495747028020278e-15
],
[
-2.6400790022661917,
4.612382003534952,
3.2542027675077597e-16
],
[
0,
0,
8.755835
]
] | [
72,
72,
72,
72,
13,
13,
13,
13,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.327814 | 0 | 0 | 38 | 38 | [
"Al",
"Hf",
"Mo"
] |
mp-1084762 | mp-1084762 | MnRe(PbO3)2 | # generated using pymatgen
data_MnRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77049976
_cell_length_b 5.77097775
_cell_length_c 5.77101098
_cell_angle_alpha 59.99812338
_cell_angle_beta 59.99649371
_cell_angle_gamma 59.99755164
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MnRe(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16102435
_cell_length_b 8.16102435
_cell_length_c 8.16102435
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.3316917603561,
2.355935602188923,
5.770041189588268
],
[
0,
0,
0
],
[
4.997447684513882,
3.5338468608289317,
8.654934845315443
],
[
1.6659358361983174,
1.178024343548914,
2.885147533861093
],
[
2.453522399532446,
3.597900037981244,
7.29... | [
[
4.997709009817065,
0,
2.884713527086074
],
[
1.6656745108951365,
4.711871204377846,
2.884919303731153
],
[
0,
0,
5.77044954835931
]
] | [
25,
75,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.800563 | 0.2103 | 0.054391 | 225 | 225 | [
"Mn",
"O",
"Pb",
"Re"
] |
mp-567442 | mp-567442 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33217919
_cell_length_b 4.33217919
_cell_length_c 44.38878300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998765
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33217919
_cell_length_b 4.33217919
_cell_length_c 44.38878300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.166089999344332,
1.2505923329459847,
7.398278462610005
],
[
0,
0,
0
],
[
0,
0,
29.592522000000002
],
[
0,
0,
22.1943915
],
[
2.0975147549622766e-16,
2.50118466589197,
36.990504537389995
],
[
0,
0,
14.796261000000001
],... | [
[
4.332179998688663,
0,
1.2272067147091597e-15
],
[
-2.166089999344332,
3.751776998837954,
2.6526946891831365e-16
],
[
0,
0,
44.388783
]
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837851 | 2.4054 | 0.001258 | 164 | 164 | [
"Cd",
"I"
] |
mp-1207386 | mp-1207386 | ZrNF | # generated using pymatgen
data_ZrNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37245700
_cell_length_b 5.44038500
_cell_length_c 5.45400011
_cell_angle_alpha 80.29583385
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | # generated using pymatgen
data_ZrNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44038500
_cell_length_b 5.37245700
_cell_length_c 5.45400011
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.70416615
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | [
[
2.801043278547,
1.7196163310986847,
3.610226968760388
],
[
2.5714137214529993,
3.642923370211953,
0.9267361190359198
],
[
0.11481477854699992,
3.642923370211953,
3.6537361740359193
],
[
5.257642221453,
1.7196163310986847,
0.8832269137603875
],
[
... | [
[
5.372457,
0,
3.289681134303396e-16
],
[
-3.283608540255338e-16,
5.362539701310638,
-0.917037022203693
],
[
0,
0,
5.45400011
]
] | [
40,
40,
40,
40,
7,
7,
7,
7,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.746622 | 2.0807 | 0 | 14 | 14 | [
"F",
"N",
"Zr"
] |
mp-1187206 | mp-1187206 | Ta3W | # generated using pymatgen
data_Ta3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63695454
_cell_length_b 4.63695454
_cell_length_c 4.63695454
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | # generated using pymatgen
data_Ta3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55764400
_cell_length_b 6.55764400
_cell_length_c 6.55764400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
4.0157204278335845,
2.839543145870471,
6.9554318099999985
],
[
1.3385734759445282,
0.9465143819568234,
2.3184772699999994
],
[
2.677146951889056,
1.893028763913648,
4.63695454
],
[
0,
0,
0
]
] | [
[
4.015720427833585,
0,
2.3184772700000003
],
[
1.3385734759445282,
3.786057527827295,
2.31847727
],
[
0,
0,
4.636954539999999
]
] | [
73,
73,
73,
74
] | [
1,
1,
1
] | -0.042805 | 0 | 0 | 225 | 225 | [
"Ta",
"W"
] |
mp-12813 | mp-12813 | YbIn2Rh | # generated using pymatgen
data_YbIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51372038
_cell_length_b 5.51372038
_cell_length_c 8.35569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.57731525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16863800
_cell_length_b 10.20915799
_cell_length_c 8.35569000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.084318999099753,
4.430141601787871,
6.266767500000001
],
[
6.521294044667106e-16,
0.6744373954281715,
2.0889225000000007
],
[
2.0863195203011623e-16,
3.6156243495180953,
3.7636116682500007
],
[
2.0843189990997533,
1.4889546476979474,
4.59207833175
],... | [
[
4.1686379981995065,
0,
1.1808790364506357e-15
],
[
-2.0843189990997537,
5.104578997216043,
3.376180007380264e-16
],
[
0,
0,
8.35569
]
] | [
70,
70,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | -0.592275 | 0 | 0 | 63 | 63 | [
"In",
"Rh",
"Yb"
] |
mvc-4146 | mvc-4146 | Ca2SbMoO6 | # generated using pymatgen
data_Ca2SbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03674000
_cell_length_b 5.55375200
_cell_length_c 5.75111244
_cell_angle_alpha 89.90183889
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2SbMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55375200
_cell_length_b 8.03674000
_cell_length_c 5.75111244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09816111
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.697964577087766,
2.4939202406587246,
2.0091850000000004
],
[
2.8656404227225982,
3.2571837590892803,
6.0275549999999996
],
[
0.046670981471407504,
5.476822347792023,
2.0091850000000004
],
[
5.516934018338956,
0.2742816519559818,
6.0275549999999996
],... | [
[
5.553752,
0,
3.4006923050291057e-16
],
[
0.009852999810363347,
5.751103999748004,
3.521540720591262e-16
],
[
0,
0,
8.03674
]
] | [
20,
20,
20,
20,
51,
51,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.563672 | 0 | 0.020674 | 11 | 11 | [
"Ca",
"Mo",
"O",
"Sb"
] |
mp-571382 | mp-571382 | Nd(CoAs)2 | # generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88381048
_cell_length_b 5.88381048
_cell_length_c 5.88381048
_cell_angle_alpha 139.70258503
_cell_angle_beta 139.70258503
_cell_angle_gamma 58.30516034
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05345000
_cell_length_b 4.05345000
_cell_length_c 10.27696401
_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
],
[
2.7259648494323425,
0.9426860838058161,
1.5456623645771068
],
[
0.5671225079096006,
2.8280582514174486,
1.545662364378771
],
[
1.2015520771607122,
1.3758352563372476,
3.27476655882694
],
[
2.0915352801812306,
2.394909078886017,
... | [
[
3.8053860201937133,
0,
-1.3962428753237253
],
[
-0.5122986628517702,
3.7707443352232644,
-1.396242875720396
],
[
0,
0,
5.883810479999999
]
] | [
60,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.72917 | 0 | 0 | 139 | 139 | [
"As",
"Co",
"Nd"
] |
mp-1214561 | mp-1214561 | Ba2TbWO6 | # generated using pymatgen
data_Ba2TbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03023701
_cell_length_b 6.03023701
_cell_length_c 6.08487041
_cell_angle_alpha 59.67145368
_cell_angle_beta 59.67145368
_cell_angle_gamma 60.57396130
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2TbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41434200
_cell_length_b 6.08247600
_cell_length_c 6.08487041
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.78697920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.7888403142331604,
1.2286589875342644,
3.023596413017882
],
[
0.005761740934372369,
3.707518440900482,
-0.06094316712940653
],
[
3.5233609454129162,
2.468088714217374,
0.0025092878307089107
],
[
0,
0,
0
],
[
2.4409872350740582,
3.79350665170... | [
[
5.252119835658302,
0,
-2.9576346702270557
],
[
-3.457517780490769,
4.936177428434747,
-0.10994909388446837
],
[
0,
0,
6.03023701
]
] | [
56,
56,
65,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.141059 | 1.7174 | 0 | 12 | 12 | [
"Ba",
"O",
"Tb",
"W"
] |
mp-25234 | mp-25234 | CoO2 | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81982801
_cell_length_b 5.06192040
_cell_length_c 4.94505602
_cell_angle_alpha 71.09681471
_cell_angle_beta 89.99967198
_cell_angle_gamma 89.99982573
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... | # generated using pymatgen
data_CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83304544
_cell_length_b 2.83304544
_cell_length_c 14.36677517
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.409925723902414,
2.3391780211189848,
0.8010292228239867
],
[
0,
0,
0
],
[
1.4099053593414526,
1.0885552055518883,
4.44334131095913
],
[
2.819839542868524,
3.4277612968071267,
5.24434977458566
],
[
1.4099460884633757,
3.5898008366860807,
... | [
[
2.8198280099869564,
0,
0.000008576747387778899
],
[
0.000023437817871884715,
4.6783560422379695,
1.6020498689005855
],
[
0,
0,
5.0619204
]
] | [
27,
27,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.072662 | 0 | 0.008137 | 166 | 166 | [
"Co",
"O"
] |
mp-1106354 | mp-1106354 | Ce7Ni3 | # generated using pymatgen
data_Ce7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98805500
_cell_length_b 9.46263248
_cell_length_c 9.46263248
_cell_angle_alpha 119.87207075
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46263248
_cell_length_b 9.46263248
_cell_length_c 5.98805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.49289915316,
2.7346379667053506,
4.737708370125933
],
[
5.48692665316,
5.470282465384331,
0.011625756595829923
],
[
1.45520514999,
1.0591396801003181,
7.632869281660778
],
[
1.4612051810999995,
6.084321672123723,
4.741646826695592
],
[
1.461205... | [
[
5.988055,
0,
3.666626194434152e-16
],
[
-5.024372933748611e-16,
8.205423698076498,
-4.713007042918096
],
[
0,
0,
9.46263248
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.170714 | 0 | 0.017905 | 186 | 186 | [
"Ce",
"Ni"
] |
mp-3858 | mp-3858 | NaTaO3 | # generated using pymatgen
data_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52965100
_cell_length_b 5.58393400
_cell_length_c 7.86973000
_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_NaTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52965100
_cell_length_b 5.58393400
_cell_length_c 7.86973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.513592893496,
5.472344662944,
5.9022975
],
[
0.016058106503999994,
0.111589337056,
1.9674325
],
[
2.780883606504,
2.680377662944,
5.9022975
],
[
2.748767393496,
2.903556337056,
1.9674325000000004
],
[
2.7648255,
0,
3.934865
],
[
... | [
[
5.529651,
0,
3.3859346987759804e-16
],
[
-3.4191734498750383e-16,
5.583934,
3.4191734498750383e-16
],
[
0,
0,
7.86973
]
] | [
11,
11,
11,
11,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.068661 | 2.5927 | 0 | 62 | 62 | [
"Na",
"O",
"Ta"
] |
mp-6181 | mp-6181 | NaNb(CuS2)2 | # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67046718
_cell_length_b 9.67046718
_cell_length_c 7.67298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.36923346
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_NaNb(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59511600
_cell_length_b 18.51395201
_cell_length_c 7.67298600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.551708480976136,
1.9182465,
5.314462481397553
],
[
0.013882439029183772,
5.7547394999999995,
3.278444661429947
],
[
4.751918175006832,
1.9182465,
0.6910640420618578
],
[
3.5738229064203866,
5.7547394999999995,
6.463274375422126
],
[
4.077238065... | [
[
5.355879255085843,
0,
-1.6186044834310704
],
[
1.2339102577251736e-15,
7.672986,
4.698348872401227e-16
],
[
0,
0,
9.67046718
]
] | [
11,
11,
41,
41,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.999918 | 1.7915 | 0.015729 | 40 | 40 | [
"Cu",
"Na",
"Nb",
"S"
] |
mp-8606 | mp-8606 | BaSbPt | # generated using pymatgen
data_BaSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61005857
_cell_length_b 4.61005857
_cell_length_c 4.96895100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61005857
_cell_length_b 4.61005857
_cell_length_c 4.96895100
_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
],
[
-1.7060641785647114e-16,
2.6616186661982906,
2.4844755000000003
],
[
2.3050289996562547,
1.330809333099145,
2.4844755000000007
]
] | [
[
4.6100579993125095,
0,
1.3059231457759123e-15
],
[
-2.3050289996562556,
3.9924279992974356,
2.822846735816162e-16
],
[
0,
0,
4.968951
]
] | [
56,
51,
78
] | [
1,
1,
1
] | -0.940445 | 0 | 0 | 187 | 187 | [
"Ba",
"Sb",
"Pt"
] |
mp-1217281 | mp-1217281 | Th2AsNO | # generated using pymatgen
data_Th2AsNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05904244
_cell_length_b 4.05904244
_cell_length_c 7.00858900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2AsNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05904244
_cell_length_b 4.05904244
_cell_length_c 7.00858900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.932114428528586e-16,
2.3434893308707876,
1.9869630158560003
],
[
0,
0,
5.034900251710001
],
[
2.0295209979042905,
1.1717446654353938,
0.054008186834000785
],
[
5.932114428528586e-16,
2.3434893308707876,
4.335401017976
],
[
0,
0,
2.60589... | [
[
4.059041995808581,
0,
1.1498330157220101e-15
],
[
-2.0295209979042905,
3.515233996306182,
2.4854466658746315e-16
],
[
0,
0,
7.008589
]
] | [
90,
90,
33,
7,
8
] | [
1,
1,
1
] | -2.490041 | 0.869 | 0 | 156 | 156 | [
"As",
"N",
"O",
"Th"
] |
mp-1078545 | mp-1078545 | ErAlPd | # generated using pymatgen
data_ErAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21537744
_cell_length_b 7.21537744
_cell_length_c 3.93300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999487
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21537744
_cell_length_b 7.21537744
_cell_length_c 3.93300200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9665010000000014,
3.638293359378292,
2.10056921608655
],
[
1.966501,
8.145217144496487e-17,
3.01423835631488
],
[
1.9665010000000012,
2.6104071245706306,
5.708258028118744
],
[
5.75395569928402e-16,
1.5028999481964913,
0.8676995102393492
],
[
3... | [
[
3.933002,
0,
2.4082691551700694e-16
],
[
2.392357908181653e-15,
6.248700483948923,
-3.607689279479826
],
[
0,
0,
7.21537744
]
] | [
68,
68,
68,
13,
13,
13,
46,
46,
46
] | [
1,
1,
1
] | -0.887573 | 0 | 0.005323 | 189 | 189 | [
"Al",
"Er",
"Pd"
] |
mp-1103253 | mp-1103253 | UB4Ru | # generated using pymatgen
data_UB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95339640
_cell_length_b 5.95339640
_cell_length_c 3.53116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.11846346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UB4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32085000
_cell_length_b 9.39025400
_cell_length_c 3.53116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
3.5311679999999996,
4.041339541024844,
0.7696807398669455
],
[
3.531168,
1.7322253550852114,
3.731518329899097
],
[
1.765584,
0.378237783473962,
2.1921406851925136
],
[
1.7655839999999998,
5.395327112636094,
2.3090583845735284
],
[
1.765583999999... | [
[
3.531168,
0,
2.1622167942257806e-16
],
[
-3.5352888848453504e-16,
5.773564896110056,
-1.4521973302339586
],
[
0,
0,
5.9533964
]
] | [
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
44,
44
] | [
1,
1,
1
] | -0.533707 | 0 | 0 | 65 | 65 | [
"B",
"Ru",
"U"
] |
mp-1218258 | mp-1218258 | SrLa3CoNiO8 | # generated using pymatgen
data_SrLa3CoNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92519358
_cell_length_b 6.92519358
_cell_length_c 5.46401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.09443213
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_SrLa3CoNiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51236000
_cell_length_b 12.70618400
_cell_length_c 5.46401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.732005000000002,
4.339713818477486,
3.0779996584775873
],
[
7.01192590518118e-16,
1.8314744899696966,
4.221613221706981
],
[
1.24174910042531e-15,
3.243376828456391,
0.5509042728377499
],
[
2.7320050000000005,
0.6964162430465606,
1.6052639747690447
]... | [
[
5.46401,
0,
3.3457411785045647e-16
],
[
1.936097585976999e-15,
5.056974912111772,
-2.1938818317904882
],
[
0,
0,
6.925193579999999
]
] | [
38,
57,
57,
57,
27,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.91897 | 0 | 0.022598 | 38 | 38 | [
"Co",
"La",
"Ni",
"O",
"Sr"
] |
mp-12901 | mp-12901 | Tb6FeSb2 | # generated using pymatgen
data_Tb6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27211275
_cell_length_b 8.27211275
_cell_length_c 4.15384900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000599
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27211275
_cell_length_b 8.27211275
_cell_length_c 4.15384900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.153849000000002,
5.482472906697309,
3.165307972728368
],
[
4.153849000000001,
1.6813864453668714,
7.301363950342925
],
[
4.153849,
5.4836994921424517e-17,
1.9414979508760002
],
[
2.076924500000001,
2.869462371891251,
1.6566852728257158
],
[
2.0... | [
[
4.153849,
0,
2.5434989409957173e-16
],
[
2.7427327678828017e-15,
7.16385935206418,
-4.136055626052706
],
[
0,
0,
8.27211275
]
] | [
65,
65,
65,
65,
65,
65,
26,
51,
51
] | [
1,
1,
1
] | -0.588675 | 0 | 0.018525 | 189 | 189 | [
"Fe",
"Sb",
"Tb"
] |
mp-13303 | mp-13303 | ErSnAu | # generated using pymatgen
data_ErSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69319020
_cell_length_b 4.69319020
_cell_length_c 7.42595300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69319020
_cell_length_b 4.69319020
_cell_length_c 7.42595300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.8644807931060003
],
[
0,
0,
0.15150429310600022
],
[
2.346594998204623,
1.354807332254586,
2.170531802370001
],
[
1.9639142177658552e-16,
2.709614664509172,
5.88350830237
],
[
1.9639142177658552e-16,
2.709614664509172,
1.390940404... | [
[
4.693189996409246,
0,
1.3294725239354482e-15
],
[
-2.3465949982046226,
4.064421996763757,
2.8737501781098633e-16
],
[
0,
0,
7.425953
]
] | [
68,
68,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.796144 | 0 | 0.048157 | 186 | 186 | [
"Er",
"Sn",
"Au"
] |
mp-863660 | mp-863660 | Pm2CoIr | # generated using pymatgen
data_Pm2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94402839
_cell_length_b 4.94402839
_cell_length_c 4.94402839
_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_Pm2CoIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99191200
_cell_length_b 6.99191200
_cell_length_c 6.99191200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4272180609238259,
1.0091955691111525,
2.472014195
],
[
4.281654182771477,
3.0275867073334575,
7.416042584999998
],
[
0,
0,
0
],
[
2.854436121847651,
2.018391138222305,
4.944028389999998
]
] | [
[
4.2816541827714785,
0,
2.4720141949999994
],
[
1.427218060923825,
4.03678227644461,
2.472014194999999
],
[
0,
0,
4.944028389999999
]
] | [
61,
61,
27,
77
] | [
1,
1,
1
] | -0.309858 | 0 | 0 | 225 | 225 | [
"Co",
"Ir",
"Pm"
] |
mp-8287 | mp-8287 | SmCuP2 | # generated using pymatgen
data_SmCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28788351
_cell_length_b 10.28788351
_cell_length_c 10.28788351
_cell_angle_alpha 158.85962616
_cell_angle_beta 158.85962616
_cell_angle_gamma 30.07167336
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SmCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77441600
_cell_length_b 3.77441600
_cell_length_c 19.87133001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1637662846704617,
3.275921539050731,
6.666337748066621
],
[
0.4173991568737434,
0.43219592262856904,
2.236789010887702
],
[
0.8306902406651702,
2.7810880962594746,
4.451563379510111
],
[
2.750475200879035,
0.9270293654198248,
4.451563379444211
],
[... | [
[
3.7103676809859674,
0,
-0.6923783755887378
],
[
-0.1292022394417621,
3.7081174616792993,
-0.6923783754569406
],
[
0,
0,
10.28788351
]
] | [
62,
62,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.84715 | 0 | 0 | 139 | 139 | [
"Cu",
"P",
"Sm"
] |
mp-14928 | mp-14928 | Sc2MnSe4 | # generated using pymatgen
data_Sc2MnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88474407
_cell_length_b 7.88474407
_cell_length_c 7.88474407
_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_Sc2MnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15071200
_cell_length_b 11.15071200
_cell_length_c 11.15071200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.552259111305806,
5.633133252814518,
11.827116105
],
[
7.96645344478516,
5.633133252814518,
9.855930087500003
],
[
7.96645344478516,
5.633133252814519,
13.798302122500003
],
[
6.828388666958709,
2.414199965491936,
11.827116105
],
[
4.55225911130... | [
[
6.828388666958709,
0,
3.9423720349999996
],
[
2.276129555652903,
6.437866574645163,
3.942372035000001
],
[
0,
0,
7.88474407
]
] | [
21,
21,
21,
21,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.612534 | 0 | 0 | 227 | 227 | [
"Mn",
"Sc",
"Se"
] |
mp-1689 | mp-1689 | HfRe2 | # generated using pymatgen
data_HfRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28338557
_cell_length_b 5.28338557
_cell_length_c 8.64738500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28338557
_cell_length_b 5.28338557
_cell_length_c 8.64738500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6416929990203615,
1.5251819993478017,
8.111428725085
],
[
9.776227971678288e-17,
3.050363998695604,
3.7877362250850006
],
[
9.776227971678288e-17,
3.050363998695604,
0.5359562749150008
],
[
2.6416929990203615,
1.5251819993478017,
4.8596487749150015
]... | [
[
5.283385998040722,
0,
1.49666144415942e-15
],
[
-2.6416929990203615,
4.575545998043406,
3.2351406134809073e-16
],
[
0,
0,
8.647385
]
] | [
72,
72,
72,
72,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | -0.396425 | 0 | 0 | 194 | 194 | [
"Hf",
"Re"
] |
mp-1220252 | mp-1220252 | Nd3Ti4O12 | # generated using pymatgen
data_Nd3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52245454
_cell_length_b 5.52245454
_cell_length_c 7.75256700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.09583580
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73488800
_cell_length_b 7.88425800
_cell_length_c 7.75256700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.068628317192922,
1.4262829812821287,
3.381528137923884e-16
],
[
1.3012498944934152,
4.14123246089917,
7.752567
],
[
4.094033426302082,
1.4013591807676156,
3.8762835000000004
],
[
1.3460911785385048,
1.3884721292831506,
1.992463986969
],
[
4.054... | [
[
5.52245454,
0,
3.381528137923884e-16
],
[
-0.10561571014644147,
5.521444509196563,
3.381528137923884e-16
],
[
0,
0,
7.752567
]
] | [
60,
60,
60,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.633902 | 0 | 0.040816 | 38 | 38 | [
"Nd",
"O",
"Ti"
] |
mp-1189214 | mp-1189214 | Y2MnCrO6 | # generated using pymatgen
data_Y2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33484700
_cell_length_b 5.71640278
_cell_length_c 7.62403439
_cell_angle_alpha 90.43748763
_cell_angle_beta 90.00028544
_cell_angle_gamma 89.99639960
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2MnCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71640278
_cell_length_b 5.33484700
_cell_length_c 7.62403439
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.43748763
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7688812649506884,
0.4190744193686645,
1.9040756945528297
],
[
2.5663087279541594,
5.297207440110821,
5.6762611582024896
],
[
0.1017233393526035,
2.439186551329799,
5.698073690700571
],
[
5.233493320966347,
3.2769866996632233,
1.8823097354352323
],
... | [
[
5.334846999933797,
0,
-0.00002657750257718594
],
[
0.00035899464009432304,
5.716236129590448,
-0.04364773853675799
],
[
0,
0,
7.62403439
]
] | [
39,
39,
39,
39,
25,
25,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.101518 | 0 | 0.016254 | 14 | 14 | [
"Cr",
"Mn",
"O",
"Y"
] |
mp-1541946 | mp-1541946 | CaCoF5 | # generated using pymatgen
data_CaCoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59296068
_cell_length_b 5.59296068
_cell_length_c 7.66059538
_cell_angle_alpha 69.71493316
_cell_angle_beta 69.71493316
_cell_angle_gamma 71.66869343
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06857200
_cell_length_b 6.54872800
_cell_length_c 7.66059538
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.31771603
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.391939507911381,
2.3209699873865,
3.8541790676556196
],
[
3.0128071171283803,
2.7955587245950624,
7.684476757655618
],
[
0,
0,
3.83029769
],
[
0,
0,
0
],
[
1.5354799641908636,
4.644841046552695,
7.684476757655618
],
[
4.86926666... | [
[
5.246081486562534,
0,
1.9390302226556186
],
[
1.1586651384772282,
5.116528711981562,
1.9390302226556186
],
[
0,
0,
7.66059538
]
] | [
20,
20,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.998471 | 1.4008 | 0.04564 | 15 | 15 | [
"Ca",
"Co",
"F"
] |
mp-1187555 | mp-1187555 | Tl3Cd | # generated using pymatgen
data_Tl3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03805012
_cell_length_b 6.03805012
_cell_length_c 6.03805012
_cell_angle_alpha 132.69076147
_cell_angle_beta 132.69076147
_cell_angle_gamma 69.14020797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84520200
_cell_length_b 4.84520200
_cell_length_c 9.94385399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.115702983010485,
1.0889140934424955,
1.075021456141634
],
[
0.470886243721414,
3.2667422803274864,
1.0750214559788658
],
[
1.7932946133659498,
2.177828186884991,
4.094046516060249
],
[
0,
0,
0
]
] | [
[
4.438111352655021,
0,
-1.9440036037769817
],
[
-0.8515221259231217,
4.355656373769983,
-1.9440036041025184
],
[
0,
0,
6.03805012
]
] | [
81,
81,
81,
48
] | [
1,
1,
1
] | 0.032429 | 0 | 0.032429 | 139 | 139 | [
"Cd",
"Tl"
] |
mp-28486 | mp-28486 | Cs2Ni3S4 | # generated using pymatgen
data_Cs2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89162842
_cell_length_b 5.89162842
_cell_length_c 15.23618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000469
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89162842
_cell_length_b 5.89162842
_cell_length_c 15.23618400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9458140011732166,
1.7007666673148558,
1.3835521604880008
],
[
-2.9204890366605463e-16,
3.401533334629712,
9.001644160488
],
[
-2.9204890366605463e-16,
3.401533334629712,
13.852631839512002
],
[
2.9458140011732166,
1.7007666673148558,
6.234539839512002
... | [
[
5.891628002346432,
0,
1.6689623808882887e-15
],
[
-2.9458140011732166,
5.102300001944568,
3.607581943159289e-16
],
[
0,
0,
15.236184
]
] | [
55,
55,
55,
55,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.96751 | 0.9477 | 0 | 194 | 194 | [
"Cs",
"Ni",
"S"
] |
mp-1174363 | mp-1174363 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00619461
_cell_length_b 11.00619461
_cell_length_c 5.87858563
_cell_angle_alpha 82.42968902
_cell_angle_beta 82.42968902
_cell_angle_gamma 15.07019757
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.82230600
_cell_length_b 2.88656200
_cell_length_c 5.87858563
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.63664372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6783866801644112,
1.7377436439056466,
1.6823489642305003
],
[
2.2176733289591377,
5.324411193352299,
5.7593368378248755
],
[
0.5948202942211006,
0.6400818144186828,
4.496820256772843
],
[
1.0770487948256415,
4.125351706741336,
8.142450560545969
],
... | [
[
2.8616357183174626,
0,
-0.37852502495725066
],
[
-0.10244242083880438,
5.826446999023126,
-0.7744610559799597
],
[
0,
0,
11.00619461
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.015797 | 0.3248 | 0.074743 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1066078 | mp-1066078 | BiPt | # generated using pymatgen
data_BiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41514548
_cell_length_b 4.41514548
_cell_length_c 5.59038600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999225
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41514548
_cell_length_b 4.41514548
_cell_length_c 5.59038600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.207572998597734,
1.2745426659275183,
4.192789500000001
],
[
2.8069598507779573e-16,
2.549085331855037,
1.3975965000000006
],
[
0,
0,
2.795193
],
[
0,
0,
0
]
] | [
[
4.415145997195468,
0,
1.2507090692952852e-15
],
[
-2.2075729985977346,
3.8236279977825554,
2.703496889925952e-16
],
[
0,
0,
5.590386
]
] | [
83,
83,
78,
78
] | [
1,
1,
1
] | -0.272909 | 0 | 0 | 194 | 194 | [
"Bi",
"Pt"
] |
mp-1102495 | mp-1102495 | Li4Pr3Ge4 | # generated using pymatgen
data_Li4Pr3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46831700
_cell_length_b 6.89944600
_cell_length_c 8.49238395
_cell_angle_alpha 113.96720838
_cell_angle_beta 105.25277578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Pr3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46831700
_cell_length_b 6.89944600
_cell_length_c 14.86318000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.9307335049289508,
3.99824403816584,
3.413249090204144
],
[
2.615949262821678,
2.2598270004819474,
1.1009694361667879
],
[
2.1425364637877315,
6.136445428011667,
-0.6351571607584834
],
[
1.4041463039628972,
0.12162561063611979,
5.149375687129415
],
... | [
[
4.310918655894874,
0,
-1.1755156973628778
],
[
-0.7642358881442457,
6.258071038647787,
-2.8026497264956536
],
[
0,
0,
8.492383950229463
]
] | [
3,
3,
3,
3,
59,
59,
59,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.664504 | 0 | 0 | 71 | 71 | [
"Ge",
"Li",
"Pr"
] |
mp-1206369 | mp-1206369 | ScPd2Pb | # generated using pymatgen
data_ScPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73804253
_cell_length_b 4.73804253
_cell_length_c 4.73804253
_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_ScPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70060401
_cell_length_b 6.70060401
_cell_length_c 6.70060401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7355101301273956,
1.934297763017576,
4.738042529999999
],
[
4.103265195191093,
2.9014466445263647,
7.107063794999998
],
[
1.3677550650636974,
0.9671488815087882,
2.3690212649999998
],
[
0,
0,
0
]
] | [
[
4.103265195191093,
0,
2.3690212649999993
],
[
1.367755065063697,
3.8685955260351528,
2.3690212649999993
],
[
0,
0,
4.7380425299999995
]
] | [
21,
46,
46,
82
] | [
1,
1,
1
] | -0.659749 | 0 | 0 | 225 | 225 | [
"Pb",
"Pd",
"Sc"
] |
mp-1219778 | mp-1219778 | Rb2TaF7 | # generated using pymatgen
data_Rb2TaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91075700
_cell_length_b 6.08291300
_cell_length_c 10.70501000
_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_Rb2TaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91075700
_cell_length_b 6.08291300
_cell_length_c 10.70501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.8623549837354558e-16,
3.0414565,
3.89164581035
],
[
2.9553785,
0,
6.81336418965
],
[
2.9553785,
3.0414565,
0.00017128016000036718
],
[
0,
0,
10.70483871984
],
[
-1.8623549837354558e-16,
3.0414565,
8.09430427623
],
[
2.9553785,
... | [
[
5.910757,
0,
3.619294820293906e-16
],
[
-3.7247099674709117e-16,
6.082913,
3.7247099674709117e-16
],
[
0,
0,
10.70501
]
] | [
37,
37,
37,
37,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.505635 | 5.6115 | 0 | 59 | 59 | [
"F",
"Rb",
"Ta"
] |
mp-974421 | mp-974421 | IrRu | # generated using pymatgen
data_IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74506026
_cell_length_b 2.74506026
_cell_length_c 4.36381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000637
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74506026
_cell_length_b 2.74506026
_cell_length_c 4.36381700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
0,
0,
2.1819085
],
[
-5.826842710443051e-16,
1.5848613309175523,
3.712617117293252e-16
]
] | [
[
2.7450599956986865,
0,
7.776122091004152e-16
],
[
-1.3725299978493442,
2.377291996376328,
1.6808646304378007e-16
],
[
0,
0,
4.363817
]
] | [
77,
44
] | [
1,
1,
1
] | -0.043304 | 0 | 0.006295 | 187 | 187 | [
"Ir",
"Ru"
] |
mp-1227265 | mp-1227265 | Ca2PtAu | # generated using pymatgen
data_Ca2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79179478
_cell_length_b 5.79179478
_cell_length_c 4.44696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.66420110
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08843600
_cell_length_b 10.83809200
_cell_length_c 4.44696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.290548783670943,
3.7608596546740386e-32,
2.9311668727120583
],
[
0.5391547909167098,
2.223483,
1.4292529529970193
],
[
1.6066961191428064,
2.223483,
4.259213145355241
],
[
2.2142245388258717,
3.2099315244193284e-32,
0.07792392422316595
]
] | [
[
3.8253121162781656,
0,
-1.4430163323562573
],
[
7.151266746941912e-16,
4.446966,
2.722981338908554e-16
],
[
0,
0,
5.791794779999999
]
] | [
20,
20,
78,
79
] | [
1,
1,
1
] | -0.86263 | 0 | 0 | 38 | 38 | [
"Au",
"Ca",
"Pt"
] |
mp-1208350 | mp-1208350 | TbGaNi4 | # generated using pymatgen
data_TbGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02309400
_cell_length_b 8.58912933
_cell_length_c 8.58912933
_cell_angle_alpha 119.99999482
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58912933
_cell_length_b 8.58912933
_cell_length_c 4.02309400
_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
],
[
2.0115469999999998,
2.479468194811076,
4.294564440836108
],
[
2.0115469999999998,
4.958936389622152,
-4.483277833858549e-7
],
[
-2.2773545912722876e-16,
3.719202292216614,
6.4418466612541625
],
[
-2.2773545912722876e-16,
3.719202... | [
[
4.023094,
0,
2.4634345948844613e-16
],
[
-4.554709182544575e-16,
7.438404584433228,
-4.294565337491675
],
[
0,
0,
8.58912933
]
] | [
65,
65,
65,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.449303 | 0 | 0 | 191 | 191 | [
"Ga",
"Ni",
"Tb"
] |
mp-13853 | mp-13853 | P3Ir | # generated using pymatgen
data_P3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00032063
_cell_length_b 7.00032063
_cell_length_c 7.00032063
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08327400
_cell_length_b 8.08327400
_cell_length_c 8.08327400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3... | [
[
2.801563291561573,
0.7969853399338466,
1.0049006928777626
],
[
4.71868169496209,
0.7969853399338472,
2.3605081156963252
],
[
-1.4186989023532555,
4.918752519700591,
-0.027067906213611145
],
[
4.508974388457383,
2.027732310297492,
-1.3285395173898824
],... | [
[
6.599965585217666,
0,
-2.333440211034575
],
[
-3.2999827926088336,
5.715737859634438,
-2.333440209482713
],
[
0,
0,
7.00032063
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.649299 | 0.0871 | 0 | 204 | 204 | [
"P",
"Ir"
] |
mp-4508 | mp-4508 | ErInPd | # generated using pymatgen
data_ErInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73649594
_cell_length_b 7.73649594
_cell_length_c 3.78429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErInPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73649594
_cell_length_b 7.73649594
_cell_length_c 3.78429300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8921465000000015,
3.981951922383117,
2.2989809642493593
],
[
1.892146500000001,
2.718050134389431,
-1.5692669938386485
],
[
1.8921465,
1.3236945071456327e-16,
3.1385339364432605
],
[
1.8933363044743548e-15,
4.945284918107931,
4.8813343302388486
],
... | [
[
3.784293,
0,
2.3172111547428674e-16
],
[
2.5651418157305564e-15,
6.700002056772549,
-3.8682480331460316
],
[
0,
0,
7.736495940000001
]
] | [
68,
68,
68,
49,
49,
49,
46,
46,
46
] | [
1,
1,
1
] | -0.815068 | 0 | 0 | 189 | 189 | [
"Er",
"In",
"Pd"
] |
mp-12784 | mp-12784 | YbAlAu | # generated using pymatgen
data_YbAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48866200
_cell_length_b 7.17360400
_cell_length_c 7.92197500
_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_YbAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48866200
_cell_length_b 7.17360400
_cell_length_c 7.92197500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3664965,
3.390087431112,
6.531153459125001
],
[
1.1221655,
0.19671456888799999,
2.5701659591249997
],
[
3.3664964999999993,
6.976889431112,
5.3518090408750005
],
[
1.1221654999999997,
3.7835165688879995,
1.3908215408750002
],
[
1.12216549999999... | [
[
4.488662,
0,
2.7485127753771784e-16
],
[
-4.392565588475325e-16,
7.173604,
4.392565588475325e-16
],
[
0,
0,
7.921975
]
] | [
70,
70,
70,
70,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.74993 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Yb"
] |
mp-4817 | mp-4817 | CeAl5Ni2 | # generated using pymatgen
data_CeAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23454241
_cell_length_b 6.23454241
_cell_length_c 6.23454241
_cell_angle_alpha 142.75095806
_cell_angle_beta 111.36740270
_cell_angle_gamma 80.77225721
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98218800
_cell_length_b 7.02958400
_cell_length_c 9.49764201
_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
],
[
0.6677935526562176,
2.825148051515149,
4.253039677830626
],
[
1.9199145438551763,
2.6337555716172036,
6.772240489957045
],
[
3.1893206168891495,
3.016540531413095,
3.0056099316690497
],
[
2.6815891652819954,
0.8685465660695085,
... | [
[
3.773648055431891,
0,
1.271771065964843
],
[
1.3355871053124344,
5.650296103030299,
2.2715369453945446
],
[
0,
0,
6.234542410266706
]
] | [
58,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.5838 | 0 | 0 | 71 | 71 | [
"Ce",
"Al",
"Ni"
] |
mp-1322317 | mp-1322317 | LiFeMoClO4 | # generated using pymatgen
data_LiFeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11409378
_cell_length_b 7.06203233
_cell_length_c 7.13712466
_cell_angle_alpha 89.81401738
_cell_angle_beta 91.97105808
_cell_angle_gamma 89.97829328
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiFeMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11409378
_cell_length_b 7.06203233
_cell_length_c 7.13712466
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.97105808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.5545798748858117,
3.4920996728757303,
3.522452085768989
],
[
2.555418406895633,
0.03532409536195612,
3.5154763096083648
],
[
4.188679079884915,
5.2912486442649245,
5.24331233948311
],
[
0.9226326876943711,
1.7663742559603983,
1.7597196806077797
],
... | [
[
5.111067915758575,
0,
-0.17589755864703774
],
[
0.0034659700430959227,
7.061994274681351,
0.02292338074354022
],
[
0,
0,
7.13712466
]
] | [
3,
3,
26,
26,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.955088 | 2.9712 | 0.001664 | 6 | 6 | [
"Cl",
"Fe",
"Li",
"Mo",
"O"
] |
mp-11318 | mp-11318 | CePt3 | # generated using pymatgen
data_CePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17333900
_cell_length_b 4.17333900
_cell_length_c 4.17333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17333900
_cell_length_b 4.17333900
_cell_length_c 4.17333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.2777165620267042e-16,
2.0866695,
2.0866695
],
[
2.0866695,
2.0866695,
2.5554331240534084e-16
],
[
2.0866695,
0,
2.0866695
]
] | [
[
4.173339,
0,
2.5554331240534084e-16
],
[
-2.5554331240534084e-16,
4.173339,
2.5554331240534084e-16
],
[
0,
0,
4.173339
]
] | [
58,
78,
78,
78
] | [
1,
1,
1
] | -0.965449 | 0 | 0 | 221 | 221 | [
"Ce",
"Pt"
] |
mp-1298106 | mp-1298106 | LaCrAsO | # generated using pymatgen
data_LaCrAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18024606
_cell_length_b 10.05009683
_cell_length_c 8.23643958
_cell_angle_alpha 67.02408940
_cell_angle_beta 90.01054120
_cell_angle_gamma 89.98808300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCrAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11821979
_cell_length_b 4.18024606
_cell_length_c 9.25487238
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.20869757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0451760845474258,
2.3743012445011495,
7.74983891609518
],
[
1.0438969307761763,
6.162444141966782,
6.141666575479098
],
[
3.1351438242182668,
5.206526788212907,
-0.912752021296423
],
[
3.1357055765761452,
1.4128255263152443,
0.6932043030933301
],
[... | [
[
4.180245969580841,
0,
-0.0008694530794618525
],
[
-0.002184029191216678,
7.583034695810536,
-3.2150454098100525
],
[
0,
0,
10.05009683
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
33,
33,
33,
33,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.866775 | 0 | 0.07177 | 11 | 11 | [
"As",
"Cr",
"La",
"O"
] |
mp-1206104 | mp-1206104 | CeSiPt2 | # generated using pymatgen
data_CeSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99302900
_cell_length_b 4.13296000
_cell_length_c 9.59891982
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.00480472
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99302900
_cell_length_b 18.77798600
_cell_length_c 4.13296000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3466981461231256,
1.03324,
1.4368887766270289
],
[
1.559003957307453,
3.0997199999999996,
7.331506104494585
],
[
3.2211965641875424,
1.03324,
5.549376041232441
],
[
0.6845055392430361,
3.0997199999999996,
3.219018839889172
],
[
3.71472108197703... | [
[
3.905702103430579,
0,
-0.8305249388783873
],
[
-2.5307081175020224e-16,
4.13296,
2.5307081175020224e-16
],
[
0,
0,
9.59891982
]
] | [
58,
58,
14,
14,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.071206 | 0 | 0.011571 | 63 | 63 | [
"Ce",
"Pt",
"Si"
] |
mp-18745 | mp-18745 | LaMnSbO | # generated using pymatgen
data_LaMnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32006600
_cell_length_b 4.32006600
_cell_length_c 9.72945400
_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_LaMnSbO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32006600
_cell_length_b 4.32006600
_cell_length_c 9.72945400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3226387497513273e-16,
2.160033,
8.617893068862001
],
[
2.160033,
0,
1.1115609311380001
],
[
0,
0,
4.864727
],
[
2.160033,
2.160033,
4.864727
],
[
2.160033,
0,
6.701443596666
],
[
-1.3226387497513273e-16,
2.160033,
3.028... | [
[
4.320066,
0,
2.6452774995026547e-16
],
[
-2.6452774995026547e-16,
4.320066,
2.6452774995026547e-16
],
[
0,
0,
9.729454
]
] | [
57,
57,
25,
25,
51,
51,
8,
8
] | [
1,
1,
1
] | -1.879559 | 0 | 0.050572 | 129 | 129 | [
"La",
"Mn",
"O",
"Sb"
] |
mp-1296648 | mp-1296648 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268159
_cell_length_b 5.70570084
_cell_length_c 7.91512601
_cell_angle_alpha 89.99458537
_cell_angle_beta 89.99836085
_cell_angle_gamma 89.93323985
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268159
_cell_length_b 5.70570084
_cell_length_c 7.91512601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.835560624338865,
0.016888862946408206,
1.8247250553884853
],
[
5.675928998101151,
2.8357256741560586,
1.8249776278330339
],
[
2.8434171214512043,
5.688539910651472,
6.091300291171659
],
[
0.0038321428430491944,
2.870188083681837,
6.09083407855304
],
... | [
[
5.672681587678597,
0,
0.0001622872767598357
],
[
0.006648176834219285,
5.705696941354124,
0.0005392065376525244
],
[
0,
0,
7.91512601
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.754717 | 1.0452 | 0.011602 | 53 | 53 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-19048 | mp-19048 | BaWO4 | # generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61179740
_cell_length_b 7.61179740
_cell_length_c 7.61179740
_cell_angle_alpha 135.67045328
_cell_angle_beta 135.67045328
_cell_angle_gamma 64.49023313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74342800
_cell_length_b 5.74342800
_cell_length_c 12.87571001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.33385782854443197,
1.9669678558510229,
4.625432284641361
],
[
4.102432555365383,
3.2782797597517046,
-1.3472979464407473
],
[
2.5520030204993396,
4.589591663652385,
2.458600753741668
],
[
1.8842873634104758,
0.6556559519503409,
0.819533584458946
],
... | [
[
5.319004261686995,
0,
-2.166831531264523
],
[
-0.8827138777771796,
5.245247615602726,
-2.166831530534863
],
[
0,
0,
7.6117974
]
] | [
56,
56,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.728987 | 4.8845 | 0 | 88 | 88 | [
"Ba",
"W",
"O"
] |
mp-1183902 | mp-1183902 | Eu2AgPd | # generated using pymatgen
data_Eu2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23536628
_cell_length_b 5.23536628
_cell_length_c 5.23536628
_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_Eu2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40392600
_cell_length_b 7.40392600
_cell_length_c 7.40392600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5339601965964365,
3.20599400064323,
7.8530494200000005
],
[
1.511320065532145,
1.0686646668810764,
2.61768314
],
[
3.022640131064291,
2.137329333762153,
5.23536628
],
[
0,
0,
0
]
] | [
[
4.533960196596435,
0,
2.6176831400000005
],
[
1.5113200655321462,
4.2746586675243075,
2.6176831400000005
],
[
0,
0,
5.23536628
]
] | [
63,
63,
47,
46
] | [
1,
1,
1
] | -0.470281 | 0 | 0.039412 | 225 | 225 | [
"Ag",
"Eu",
"Pd"
] |
mp-1227303 | mp-1227303 | BaTaNO2 | # generated using pymatgen
data_BaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13410500
_cell_length_b 4.13410500
_cell_length_c 4.14312500
_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_BaTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13410500
_cell_length_b 4.13410500
_cell_length_c 4.14312500
_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
],
[
2.0670525,
2.0670525,
2.0715625000000006
],
[
2.0670525,
2.0670525,
2.531409227794534e-16
],
[
2.0670525,
0,
2.0715625
],
[
-1.265704613897267e-16,
2.0670525,
2.0715625
]
] | [
[
4.134105,
0,
2.531409227794534e-16
],
[
-2.531409227794534e-16,
4.134105,
2.531409227794534e-16
],
[
0,
0,
4.143125
]
] | [
56,
73,
7,
8,
8
] | [
1,
1,
1
] | -2.633905 | 0.5765 | 0.032384 | 123 | 123 | [
"Ba",
"N",
"O",
"Ta"
] |
mp-1224364 | mp-1224364 | Hf2SiNi3 | # generated using pymatgen
data_Hf2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99219105
_cell_length_b 4.99219105
_cell_length_c 7.77815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998746
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Hf2SiNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99219105
_cell_length_b 4.99219105
_cell_length_c 7.77815200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.496095998115007,
1.441121332230733,
4.3126508234640015
],
[
1.2215342812730657e-15,
2.8822426644614665,
3.465501176536
],
[
1.2215342812730657e-15,
2.8822426644614665,
0.42357482346400055
],
[
2.496095998115007,
1.441121332230733,
7.354577176536002
]... | [
[
4.992191996230013,
0,
1.4141728969584027e-15
],
[
-2.4960959981150057,
4.3233639966921995,
3.056835395057282e-16
],
[
0,
0,
7.778152
]
] | [
72,
72,
72,
72,
14,
14,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.652516 | 0 | 0.047791 | 194 | 194 | [
"Hf",
"Ni",
"Si"
] |
mp-752675 | mp-752675 | BaYF5 | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49008713
_cell_length_b 8.49008713
_cell_length_c 5.99055394
_cell_angle_alpha 89.28184321
_cell_angle_beta 89.28184321
_cell_angle_gamma 149.40263327
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaYF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48023400
_cell_length_b 16.37845601
_cell_length_c 5.99055394
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.72278167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.112059513336324,
4.487843248936356,
6.412276367501185
],
[
1.4838993203347197,
1.4959477496454519,
3.3350093059102126
],
[
4.210279033408437,
4.487843248936356,
2.397499440629004
],
[
0.38567980026260673,
1.4959477496454519,
7.349786232782393
],
[
... | [
[
4.321470108220221,
0,
1.1821137051201078
],
[
0.2744887254508222,
5.983790998581807,
0.07508483829129217
],
[
0,
0,
8.490087129999997
]
] | [
56,
56,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.343435 | 7.2938 | 0 | 15 | 15 | [
"Ba",
"F",
"Y"
] |
mp-21871 | mp-21871 | CeCrS3 | # generated using pymatgen
data_CeCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77226800
_cell_length_b 7.78230400
_cell_length_c 12.91580000
_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_CeCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77226800
_cell_length_b 7.78230400
_cell_length_c 12.91580000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.943067,
0.6770371010880001,
10.6843114024
],
[
2.8292009999999994,
7.105266898912,
2.2314885976000007
],
[
0.9430669999999997,
4.568189101088,
8.6893885976
],
[
2.829201,
3.214114898912,
4.226411402400001
],
[
0.9430669999999999,
2.62260531... | [
[
3.772268,
0,
2.3098479658629937e-16
],
[
-4.765286841795822e-16,
7.782304,
4.765286841795822e-16
],
[
0,
0,
12.9158
]
] | [
58,
58,
58,
58,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.672977 | 0 | 0 | 62 | 62 | [
"Ce",
"Cr",
"S"
] |
mp-1221484 | mp-1221484 | Mo2Rh | # generated using pymatgen
data_Mo2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51497749
_cell_length_b 6.48583879
_cell_length_c 2.72260299
_cell_angle_alpha 78.51205721
_cell_angle_beta 77.31280881
_cell_angle_gamma 24.17513399
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mo2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75066400
_cell_length_b 3.94750400
_cell_length_c 12.41760600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8227957565672103,
0.9046169694947581,
4.048531033140141
],
[
1.5930776724087694,
1.7514979685805727,
1.3528311879032315
],
[
0,
0,
0
]
] | [
[
2.668060104006276,
0,
-0.5422382838575568
],
[
-0.2521866750302967,
2.6561149380753313,
-0.5422382850990715
],
[
0,
0,
6.48583879
]
] | [
42,
42,
45
] | [
1,
1,
1
] | -0.056016 | 0 | 0.069974 | 69 | 69 | [
"Mo",
"Rh"
] |
mp-4413 | mp-4413 | Th(SiRh)2 | # generated using pymatgen
data_Th(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86744820
_cell_length_b 5.86744820
_cell_length_c 5.86744820
_cell_angle_alpha 138.85450568
_cell_angle_beta 138.85450568
_cell_angle_gamma 59.59677151
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Th(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12360000
_cell_length_b 4.12360000
_cell_length_c 10.18330200
_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
],
[
1.2571420255854144,
1.4486883953099172,
3.349408632246603
],
[
2.059619116985998,
2.373436137533171,
-0.37999657625797156
],
[
2.7595026688738424,
0.9555311332107719,
1.484706028120888
],
[
0.557258473697569,
2.866593399632316,
... | [
[
3.8606247664619793,
0,
-1.4490180717525403
],
[
-0.5438636238905679,
3.822124532843088,
-1.449018072258828
],
[
0,
0,
5.8674482
]
] | [
90,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.096504 | 0 | 0 | 139 | 139 | [
"Rh",
"Si",
"Th"
] |
mp-1184596 | mp-1184596 | Ho2AlCd | # generated using pymatgen
data_Ho2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18207730
_cell_length_b 5.18207730
_cell_length_c 5.18207730
_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_Ho2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32856400
_cell_length_b 7.32856400
_cell_length_c 7.32856400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.487810586174674,
3.173361298164887,
7.773115950000001
],
[
1.495936862058225,
1.0577870993882965,
2.5910386500000016
],
[
2.9918737241164495,
2.1155741987765917,
5.182077300000001
],
[
0,
0,
0
]
] | [
[
4.487810586174674,
0,
2.5910386500000007
],
[
1.4959368620582247,
4.2311483975531825,
2.5910386500000007
],
[
0,
0,
5.1820773
]
] | [
67,
67,
13,
48
] | [
1,
1,
1
] | -0.350717 | 0 | 0.01537 | 225 | 225 | [
"Al",
"Cd",
"Ho"
] |
mp-542103 | mp-542103 | TbRh3C | # generated using pymatgen
data_TbRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19010700
_cell_length_b 4.19010700
_cell_length_c 4.19010700
_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_TbRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19010700
_cell_length_b 4.19010700
_cell_length_c 4.19010700
_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
],
[
-1.2828502814087298e-16,
2.0950535,
2.0950535
],
[
2.0950535,
2.0950535,
2.5657005628174597e-16
],
[
2.0950535,
0,
2.0950535
],
[
2.0950535,
2.0950535,
2.0950535000000006
]
] | [
[
4.190107,
0,
2.5657005628174597e-16
],
[
-2.5657005628174597e-16,
4.190107,
2.5657005628174597e-16
],
[
0,
0,
4.190107
]
] | [
65,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.493057 | 0 | 0 | 221 | 221 | [
"Tb",
"Rh",
"C"
] |
mp-1227393 | mp-1227393 | BaTb2Mn2O7 | # generated using pymatgen
data_BaTb2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43078322
_cell_length_b 10.43078322
_cell_length_c 10.43078322
_cell_angle_alpha 158.22612923
_cell_angle_beta 158.22612923
_cell_angle_gamma 30.98410177
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_BaTb2Mn2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94015600
_cell_length_b 3.94015600
_cell_length_c 20.10361400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.8630545805601766,
1.9332960193629183,
-0.7441832971356088
],
[
2.5433974000708193,
2.6392893265297914,
2.793130516296318
],
[
1.1827117610495337,
1.2273027121960454,
6.149286109432465
],
[
3.342047911556195,
3.468050797518248,
6.9455627980299806
],
... | [
[
3.8692403023877593,
0,
-0.7441832971076638
],
[
-0.14313114126740625,
3.8665920387258366,
-0.7441832971635537
],
[
0,
0,
10.43078322
]
] | [
56,
65,
65,
25,
25,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.979989 | 0 | 0.048235 | 139 | 139 | [
"Ba",
"Mn",
"O",
"Tb"
] |
mp-998602 | mp-998602 | RbOsO3 | # generated using pymatgen
data_RbOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02025551
_cell_length_b 7.02025551
_cell_length_c 7.02025550
_cell_angle_alpha 46.38872608
_cell_angle_beta 46.38872608
_cell_angle_gamma 46.38872566
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52987602
_cell_length_b 5.52987602
_cell_length_c 18.75679343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.186431808291375,
4.010469112237104,
6.622816950709315
],
[
0.9713379931324139,
0.6296878620368761,
4.753338256790563
],
[
4.765822078032995,
3.0895325173959733,
2.9179930678836046
],
[
2.391947723390795,
1.550624456878007,
8.458162139616272
],
[
... | [
[
5.08291879277843,
0,
2.177949853749937
],
[
2.0748510086453598,
4.64015697427398,
2.177949853749937
],
[
0,
0,
7.0202555
]
] | [
37,
37,
76,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.610805 | 0 | 0 | 148 | 148 | [
"O",
"Os",
"Rb"
] |
mp-1245417 | mp-1245417 | Sr3InN3 | # generated using pymatgen
data_Sr3InN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84892800
_cell_length_b 7.84895154
_cell_length_c 5.48095900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99972159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3InN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84893977
_cell_length_b 7.84893977
_cell_length_c 5.48095900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.110719250000001,
0.47250018132889665,
5.384754392001642
],
[
4.110719250000002,
1.897742952650918,
1.6412699756261906
],
[
4.1107192500000025,
4.427133381277032,
4.747318898068341
],
[
1.3702397500000025,
6.324889928708169,
-1.4603234216373664
],
[... | [
[
5.480959,
0,
3.3561194478039393e-16
],
[
2.6024275009683524e-15,
6.797390110037066,
-3.9245205696357255
],
[
0,
0,
7.84895154
]
] | [
38,
38,
38,
38,
38,
38,
49,
49,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.582653 | 0.3496 | 0.072772 | 176 | 176 | [
"In",
"N",
"Sr"
] |
mp-1091398 | mp-1091398 | YSiAg | # generated using pymatgen
data_YSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08022910
_cell_length_b 7.08022910
_cell_length_c 4.21604100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08022910
_cell_length_b 7.08022910
_cell_length_c 4.21604100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1080205,
3.939798291404022e-16,
2.952908669362399
],
[
2.1080205000000007,
2.557294140471074,
5.603774388168254
],
[
2.108020500000001,
3.574364646839924,
2.063659688170375
],
[
4.2160410000000015,
4.0877725248740004,
-6.028659826965972e-7
],
[
... | [
[
4.216041,
0,
2.5815805578620027e-16
],
[
2.347547690559927e-15,
6.131658787310999,
-3.540115454298973
],
[
0,
0,
7.0802290999999995
]
] | [
39,
39,
39,
14,
14,
14,
47,
47,
47
] | [
1,
1,
1
] | -0.587501 | 0 | 0 | 189 | 189 | [
"Ag",
"Si",
"Y"
] |
mp-1220751 | mp-1220751 | Nb10(AlSi)3 | # generated using pymatgen
data_Nb10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15899600
_cell_length_b 7.66646701
_cell_length_c 7.68518247
_cell_angle_alpha 96.48441904
_cell_angle_beta 109.61180385
_cell_angle_gamma 70.33835011
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Nb10(AlSi)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15899600
_cell_length_b 14.43896208
_cell_length_c 14.47870432
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.59308371785344,
6.160816340147992,
7.358585109506753
],
[
1.689817321489442,
1.0185604825041945,
2.942716039196049
],
[
4.501482610398906,
2.163931149472976,
2.7369696631943423
],
[
2.802618931259446,
5.05799007494692,
7.504824664377309
],
[
4.... | [
[
4.859713997922482,
0,
1.731594521362404
],
[
2.42985699888211,
7.219481039828434,
0.865797260309671
],
[
0,
0,
7.685182469448128
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
13,
14,
14,
14
] | [
1,
1,
1
] | -0.427792 | 0 | 0.051849 | 42 | 42 | [
"Al",
"Nb",
"Si"
] |
mp-1019363 | mp-1019363 | ThTeAs | # generated using pymatgen
data_ThTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32151400
_cell_length_b 4.32151400
_cell_length_c 8.90863600
_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_ThTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32151400
_cell_length_b 4.32151400
_cell_length_c 8.90863600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3230820718926187e-16,
2.160757,
6.759329570004001
],
[
2.160757,
0,
2.149306429996
],
[
-1.3230820718926187e-16,
2.160757,
3.313290992484
],
[
2.160757,
0,
5.595345007516
],
[
0,
0,
0
],
[
2.160757,
2.160757,
2.64616414... | [
[
4.321514,
0,
2.6461641437852375e-16
],
[
-2.6461641437852375e-16,
4.321514,
2.6461641437852375e-16
],
[
0,
0,
8.908636
]
] | [
90,
90,
52,
52,
33,
33
] | [
1,
1,
1
] | -1.308728 | 0 | 0 | 129 | 129 | [
"As",
"Te",
"Th"
] |
mp-1215789 | mp-1215789 | YbAgPb | # generated using pymatgen
data_YbAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83202095
_cell_length_b 4.83202095
_cell_length_c 8.18244354
_cell_angle_alpha 89.91340314
_cell_angle_beta 90.08659686
_cell_angle_gamma 119.91198208
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83202095
_cell_length_b 4.83202095
_cell_length_c 8.18244354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0014628004321381326,
0.0008460482829157066,
5.829816240477088
],
[
7.240123497280657,
4.187511787933657,
2.3380210689777705
],
[
4.8301018526429464,
2.793613734967273,
4.191107865806464
],
[
2.4114844450698496,
1.3947441012492998,
3.9767294436483955
... | [
[
4.832015431033536,
0,
-0.007303115272569819
],
[
2.40957086667926,
4.188357836216573,
-0.007303115272569819
],
[
0,
0,
8.18244354
]
] | [
70,
70,
47,
47,
82,
82
] | [
1,
1,
1
] | -0.323071 | 0 | 0.075514 | 164 | 164 | [
"Ag",
"Pb",
"Yb"
] |
mp-3799 | mp-3799 | GdSF | # generated using pymatgen
data_GdSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935200
_cell_length_b 3.84935200
_cell_length_c 6.91948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84935200
_cell_length_b 3.84935200
_cell_length_c 6.91948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
-1.1785241513978656e-16,
1.924676,
5.324642888832001
],
[
1.924676,
0,
1.5948451111680002
],
[
1.924676,
0,
4.457651800896
],
[
-1.1785241513978656e-16,
1.924676,
2.4618361991040003
],
[
1.9246759999999998,
1.924676,
2.3570483027957313e-1... | [
[
3.849352,
0,
2.3570483027957313e-16
],
[
-2.3570483027957313e-16,
3.849352,
2.3570483027957313e-16
],
[
0,
0,
6.919488
]
] | [
64,
64,
16,
16,
9,
9
] | [
1,
1,
1
] | -3.294753 | 0 | 0 | 129 | 129 | [
"Gd",
"S",
"F"
] |
mp-1183593 | mp-1183593 | CaTmPd2 | # generated using pymatgen
data_CaTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93295792
_cell_length_b 4.93295792
_cell_length_c 4.93295792
_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_CaTmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97625599
_cell_length_b 6.97625599
_cell_length_c 6.97625599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8480445830130963,
2.0138716377701735,
4.932957919999998
],
[
0,
0,
0
],
[
4.272066874519644,
3.0208074566552603,
7.399436879999998
],
[
1.4240222915065477,
1.0069358188850859,
2.466478959999999
]
] | [
[
4.272066874519645,
0,
2.4664789599999994
],
[
1.4240222915065472,
4.027743275540347,
2.466478959999999
],
[
0,
0,
4.932957919999999
]
] | [
20,
69,
46,
46
] | [
1,
1,
1
] | -0.80333 | 0 | 0.036068 | 225 | 225 | [
"Ca",
"Pd",
"Tm"
] |
mp-1078366 | mp-1078366 | Bi2S2O | # generated using pymatgen
data_Bi2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97873300
_cell_length_b 3.97873300
_cell_length_c 14.23267600
_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_Bi2S2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97873300
_cell_length_b 3.97873300
_cell_length_c 14.23267600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2181356582779866e-16,
1.9893665,
12.330023406968
],
[
1.9893665,
0,
1.902652593032
],
[
1.9893665,
0,
8.39030482876
],
[
-1.2181356582779866e-16,
1.9893665,
5.84237117124
],
[
1.9893665,
0,
12.727812468492
],
[
-1.2181356582779... | [
[
3.978733,
0,
2.436271316555973e-16
],
[
-2.436271316555973e-16,
3.978733,
2.436271316555973e-16
],
[
0,
0,
14.232676
]
] | [
83,
83,
83,
83,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -1.001269 | 1.1661 | 0 | 129 | 129 | [
"Bi",
"O",
"S"
] |
mp-1106187 | mp-1106187 | Er7FeI12 | # generated using pymatgen
data_Er7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67321821
_cell_length_b 9.67321821
_cell_length_c 9.67321828
_cell_angle_alpha 106.88721579
_cell_angle_beta 106.88721579
_cell_angle_gamma 106.88721672
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Er7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.54043199
_cell_length_b 15.54043199
_cell_length_c 10.84551891
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.13845220240139264,
0.7701364947068686,
2.4618163080079816
],
[
-0.24535872167975872,
2.4277916049845114,
-0.8476117127850863
],
[
2.5762315705888037,
0.18899365934778217,
0.011443204238034325
],
[
5.604908380674534,
7.674620401976892,
1.59148088713332... | [
[
9.256093792106137,
0,
-2.8099605424293475
],
[
-3.7896376138329955,
8.44475689668376,
-2.8099605424293475
],
[
0,
0,
9.67321828
]
] | [
68,
68,
68,
68,
68,
68,
68,
26,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.389139 | 0 | 0 | 148 | 148 | [
"Er",
"Fe",
"I"
] |
mp-1228155 | mp-1228155 | Ba4CoNi3S8 | # generated using pymatgen
data_Ba4CoNi3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.03821788
_cell_length_b 10.03821788
_cell_length_c 4.43918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.71092735
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba4CoNi3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84642200
_cell_length_b 18.02232201
_cell_length_c 4.43918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.439189,
0.19853258300899704,
0.40445935529794913
],
[
1.6008434934797855e-15,
4.181310613359142,
-1.5198670413214683
],
[
2.219594500000003,
7.719439188195694,
0.7141376096844848
],
[
2.2195945000000012,
3.784451921227476,
2.645662189313064
],
[
... | [
[
4.439189,
0,
2.71821929983007e-16
],
[
3.0403825321014602e-15,
7.94130332035991,
-3.8980615480820315
],
[
0,
0,
10.03821788
]
] | [
56,
56,
56,
56,
27,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.428878 | 0 | 0.06937 | 38 | 38 | [
"Ba",
"Co",
"Ni",
"S"
] |
mp-2836 | mp-2836 | Dy5Si3 | # generated using pymatgen
data_Dy5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44556402
_cell_length_b 8.44556402
_cell_length_c 6.36929300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000018
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Dy5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44556402
_cell_length_b 8.44556402
_cell_length_c 6.36929300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.59232325,
2.772646942464959e-16,
6.392878130503022
],
[
4.77696975,
5.847431063868341e-17,
2.0526858894969804
],
[
4.776969750000001,
1.7776781230698895,
7.419221080836252
],
[
1.5923232500000006,
1.7776781230698895,
1.0263429503332298
],
[
1.5... | [
[
6.369293,
0,
3.900067142640821e-16
],
[
2.8002430862717362e-15,
7.314072977341567,
-4.222781987022164
],
[
0,
0,
8.44556402
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.654942 | 0 | 0 | 193 | 193 | [
"Dy",
"Si"
] |
mp-569073 | mp-569073 | LiSn | # generated using pymatgen
data_LiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22409300
_cell_length_b 5.18140100
_cell_length_c 7.80533987
_cell_angle_alpha 74.25250898
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18140100
_cell_length_b 3.22409300
_cell_length_c 7.80533987
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.74749102
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.6120464999999997,
3.650301714828886,
4.186981831806535
],
[
1.6120464999999997,
2.4934640539342148,
7.102228148836001
],
[
1.6120465,
1.3366263930395437,
2.2121345958654657
],
[
3.2240929999999994,
3.7837170024986895,
1.5716866706857842
],
[
-7... | [
[
3.224093,
0,
1.9741875863016935e-16
],
[
-3.0536127724395193e-16,
4.9869281078684295,
-1.4062234423279993
],
[
0,
0,
7.80533987
]
] | [
3,
3,
3,
50,
50,
50
] | [
1,
1,
1
] | -0.325867 | 0 | 0 | 10 | 10 | [
"Li",
"Sn"
] |
mp-997100 | mp-997100 | SrAgO2 | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46400825
_cell_length_b 5.46400825
_cell_length_c 5.46400825
_cell_angle_alpha 113.20857362
_cell_angle_beta 113.20857362
_cell_angle_gamma 102.23026812
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01498000
_cell_length_b 6.01498000
_cell_length_c 6.86014400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8011315463983029,
1.130673784822127,
2.732004124892665
],
[
0.38155371443137,
3.392021354466382,
-0.5787507990433723
],
[
-1.419577831966932,
2.2613475696442547,
2.1532533260639624
],
[
0,
0,
0
],
[
0.348761466512934,
3.444258483325164,
... | [
[
5.021840924763537,
0,
-2.153253326278633
],
[
-2.8391556639338646,
4.522695139288509,
-1.157501597872075
],
[
0,
0,
5.46400825
]
] | [
38,
38,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.818731 | 0 | 0.010716 | 140 | 140 | [
"Sr",
"Ag",
"O"
] |
mp-13466 | mp-13466 | Sm(SiAu)2 | # generated using pymatgen
data_Sm(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98991819
_cell_length_b 5.98991819
_cell_length_c 5.98991819
_cell_angle_alpha 137.87832970
_cell_angle_beta 137.87832970
_cell_angle_gamma 61.08939341
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30506200
_cell_length_b 4.30506200
_cell_length_c 10.31743001
_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
],
[
2.096636746152762,
2.4344594677248788,
-0.545278843961665
],
[
1.3250973081259005,
1.5386049554569856,
3.4410714943303287
],
[
2.864174141354675,
0.9932661057954658,
1.4478963252050583
],
[
0.5575599129239872,
2.9797983173863987,... | [
[
4.0174812555700194,
0,
-1.547062769774215
],
[
-0.595747201291357,
3.973064423181866,
-1.5470627698571222
],
[
0,
0,
5.98991819
]
] | [
62,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.599376 | 0 | 0 | 139 | 139 | [
"Au",
"Si",
"Sm"
] |
mp-1102654 | mp-1102654 | SnH5CI3N2 | # generated using pymatgen
data_SnH5CI3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31823022
_cell_length_b 6.31823022
_cell_length_c 6.55492700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.58753466
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SnH5CI3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73130200
_cell_length_b 9.13479600
_cell_length_c 6.55492700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2379257844452454,
3.900072894802346,
3.2774635000000005
],
[
4.569201918918422,
1.6717717947344863,
5.294388318192
],
[
4.569201918918422,
1.6717717947344863,
1.2605386818080007
],
[
5.710374126734147,
0.5810064201653831,
4.549296321029001
],
[
... | [
[
6.31823022,
0,
3.8688002075995387e-16
],
[
-0.2852406088432895,
6.31178824961579,
3.8688002075995387e-16
],
[
0,
0,
6.554927
]
] | [
50,
1,
1,
1,
1,
1,
6,
53,
53,
53,
7,
7
] | [
1,
1,
1
] | -0.500306 | 2.1512 | 0.040606 | 38 | 38 | [
"C",
"H",
"I",
"N",
"Sn"
] |
mp-8937 | mp-8937 | CrSi2 | # generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35295620
_cell_length_b 4.35295620
_cell_length_c 4.35295620
_cell_angle_alpha 138.52103849
_cell_angle_beta 138.52103849
_cell_angle_gamma 60.10593385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08293200
_cell_length_b 3.08293200
_cell_length_c 7.53551400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.6373710737638874,
1.891683716692926,
-0.02879305806309786
],
[
0.8323989348547988,
0.9616851891964133,
2.198297533870874
]
] | [
[
2.88315874736986,
0,
-1.0917258620702517
],
[
-0.4133887387511739,
2.853368905889339,
-1.0917258621219725
],
[
0,
0,
4.3529562
]
] | [
24,
14,
14
] | [
1,
1,
1
] | -0.324911 | 0 | 0 | 139 | 139 | [
"Cr",
"Si"
] |
mp-984788 | mp-984788 | Ba4Er(RuO4)3 | # generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37570492
_cell_length_b 10.37570492
_cell_length_c 10.37570468
_cell_angle_alpha 33.19852556
_cell_angle_beta 33.19852556
_cell_angle_gamma 33.19852255
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92818022
_cell_length_b 5.92818022
_cell_length_c 29.38481399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.3651783079414277,
1.4465022929585407,
2.441499500799937
],
[
5.9040976445843665,
3.610844371465418,
11.321272555123716
],
[
1.064702355991506,
0.6511536124312424,
6.804064047726995
],
[
7.204573596534288,
4.406193051992717,
6.958708008196662
],
[
... | [
[
5.681131008482235,
0,
1.6935388758141674
],
[
2.5881449440435587,
5.057346664423959,
1.6935388758141674
],
[
0,
0,
10.37570468
]
] | [
56,
56,
56,
56,
68,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.529141 | 0 | 0.001951 | 166 | 166 | [
"Ba",
"Er",
"O",
"Ru"
] |
mp-569120 | mp-569120 | NdPt3 | # generated using pymatgen
data_NdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20814100
_cell_length_b 4.20814100
_cell_length_c 4.20814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20814100
_cell_length_b 4.20814100
_cell_length_c 4.20814100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.1040705,
2.1040705,
2.5767432030053714e-16
],
[
2.1040705,
0,
2.1040705
],
[
-1.2883716015026857e-16,
2.1040705,
2.1040705
]
] | [
[
4.208141,
0,
2.5767432030053714e-16
],
[
-2.5767432030053714e-16,
4.208141,
2.5767432030053714e-16
],
[
0,
0,
4.208141
]
] | [
60,
78,
78,
78
] | [
1,
1,
1
] | -0.848515 | 0 | 0.017379 | 221 | 221 | [
"Nd",
"Pt"
] |
mp-23850 | mp-23850 | NaH2N | # generated using pymatgen
data_NaH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05791828
_cell_length_b 6.91317670
_cell_length_c 5.97023510
_cell_angle_alpha 65.96444465
_cell_angle_beta 63.45239900
_cell_angle_gamma 50.58315635
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaH2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20018400
_cell_length_b 8.67939000
_cell_length_c 11.13216200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.268464200344195,
3.2310541697398096,
-0.1861751169293782
],
[
0.8117399517535735,
4.651090919488374,
2.2359568430375885
],
[
0.5401020760488842,
0.7100183748742819,
1.211065979983483
],
[
3.457130556289161,
4.544745017944508,
0.8387157491307289
],
... | [
[
5.452573197097689,
0,
-2.431697482436894
],
[
-1.4553405647596438,
5.254763392818789,
-2.4316974884488958
],
[
0,
0,
6.913176699999999
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.444655 | 1.9708 | 0 | 70 | 70 | [
"Na",
"H",
"N"
] |
mp-634062 | mp-634062 | RbCdH2I3O | # generated using pymatgen
data_RbCdH2I3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55004241
_cell_length_b 7.55004241
_cell_length_c 8.98693949
_cell_angle_alpha 89.63033722
_cell_angle_beta 89.63033722
_cell_angle_gamma 85.42988186
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbCdH2I3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09460201
_cell_length_b 10.24316201
_cell_length_c 8.98693949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.50312506
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4734651041724827,
3.8241752546372005,
1.6023498876215858
],
[
4.009016869630646,
2.1610482962570225,
6.095819632621585
],
[
0.8388328936025629,
7.273748635166995,
4.541762260760909
],
[
7.317449803855671,
0.2568816829514421,
9.035232005760909
],
[
... | [
[
7.549885270967581,
0,
0.04871127205655838
],
[
0.6012784956452197,
7.525904050374803,
0.04871127205655838
],
[
0,
0,
8.98693949
]
] | [
37,
37,
48,
48,
1,
1,
1,
1,
53,
53,
53,
53,
53,
53,
8,
8
] | [
1,
1,
1
] | -1.216304 | 2.4941 | 0.0142 | 9 | 9 | [
"Cd",
"H",
"I",
"O",
"Rb"
] |
mp-21135 | mp-21135 | Pr3InO | # generated using pymatgen
data_Pr3InO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03332000
_cell_length_b 5.03332000
_cell_length_c 5.03332000
_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_Pr3InO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03332000
_cell_length_b 5.03332000
_cell_length_c 5.03332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.51666,
0,
2.51666
],
[
2.51666,
2.51666,
3.082019613542178e-16
],
[
-1.541009806771089e-16,
2.51666,
2.51666
],
[
0,
0,
0
],
[
2.51666,
2.51666,
2.5166600000000003
]
] | [
[
5.03332,
0,
3.082019613542178e-16
],
[
-3.082019613542178e-16,
5.03332,
3.082019613542178e-16
],
[
0,
0,
5.03332
]
] | [
59,
59,
59,
49,
8
] | [
1,
1,
1
] | -1.521152 | 0 | 0 | 221 | 221 | [
"Pr",
"In",
"O"
] |
mp-754640 | mp-754640 | Ce2SeO2 | # generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98894997
_cell_length_b 3.98894997
_cell_length_c 7.04256900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98894997
_cell_length_b 3.98894997
_cell_length_c 7.04256900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.994474999771775,
1.1515106666388952,
5.561263206816
],
[
-2.228624692536226e-16,
2.3030213332777905,
1.4813057931839997
],
[
0,
0,
3.5212845
],
[
1.994474999771775,
1.1515106666388952,
0.8848706245740003
],
[
-2.228624692536226e-16,
2.30302... | [
[
3.9889499995435496,
0,
1.1299775691593436e-15
],
[
-1.994474999771775,
3.4545319999166866,
2.4425274063597155e-16
],
[
0,
0,
7.042569
]
] | [
58,
58,
34,
8,
8
] | [
1,
1,
1
] | -3.356526 | 0 | 0 | 164 | 164 | [
"Ce",
"O",
"Se"
] |
mp-1105911 | mp-1105911 | TiPd3 | # generated using pymatgen
data_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56357587
_cell_length_b 5.56357587
_cell_length_c 9.06178300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999844
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56357587
_cell_length_b 5.56357587
_cell_length_c 9.06178300
_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,
4.5308915
],
[
0,
0,
0
],
[
2.7817880005928672,
1.6060660004773495,
6.796337250000001
],
[
-6.499828823756747e-16,
3.2121320009546994,
2.265445750000001
],
[
2.7817880005928672,
1.228201934053622e-16,
4.530891500000001
],
[
... | [
[
5.5635760011857345,
0,
1.576032812236929e-15
],
[
-2.781788000592868,
4.818198001432049,
3.4067076905044757e-16
],
[
0,
0,
9.061783
]
] | [
22,
22,
22,
22,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.649652 | 0 | 0 | 194 | 194 | [
"Pd",
"Ti"
] |
mp-1221529 | mp-1221529 | MnZnS4 | # generated using pymatgen
data_MnZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72586200
_cell_length_b 5.71581300
_cell_length_c 5.74196290
_cell_angle_alpha 89.56709164
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71581300
_cell_length_b 5.72586200
_cell_length_c 5.74196290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.43290836
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.857824923957051,
3.2988035969212214e-33,
2.8925746607877705
],
[
-1.7530396426648657e-16,
2.862931,
2.87098145
],
[
0,
0,
0
],
[
2.857824923957051,
2.862931,
5.76355611078777
],
[
5.17160000149055,
2.313860915234,
5.052871553687952
],... | [
[
5.715649847914102,
0,
0.043186421575541194
],
[
-3.5060792853297314e-16,
5.725862,
3.5060792853297314e-16
],
[
0,
0,
5.7419629
]
] | [
25,
25,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.728654 | 0 | 0.070483 | 14 | 14 | [
"Mn",
"S",
"Zn"
] |
mp-775763 | mp-775763 | AlBiO3 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09450500
_cell_length_b 7.20713700
_cell_length_c 8.68303679
_cell_angle_alpha 63.00781439
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20713700
_cell_length_b 5.09450500
_cell_length_c 8.68303679
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.99218561
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7708303328799997,
2.780189767233624,
3.1277816926354434
],
[
3.8709271671199996,
6.100073038592417,
-2.472837464745979
],
[
1.22357783288,
0.53969350412517,
8.068248812868799
],
[
1.3236746671199997,
3.8595767754839656,
2.4676296554873756
],
[
... | [
[
5.094505,
0,
3.1194846207450933e-16
],
[
-4.065684421812391e-16,
6.639766542717588,
-2.802913483320013
],
[
0,
0,
8.398324831442832
]
] | [
13,
13,
13,
13,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.475552 | 3.0263 | 0.078294 | 14 | 14 | [
"Al",
"Bi",
"O"
] |
mp-1078244 | mp-1078244 | ScNi2SbO6 | # generated using pymatgen
data_ScNi2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22884820
_cell_length_b 5.22884703
_cell_length_c 5.60958179
_cell_angle_alpha 62.21689867
_cell_angle_beta 62.21697007
_cell_angle_gamma 59.99984044
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ScNi2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22884160
_cell_length_b 5.22884160
_cell_length_c 14.18318402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.111843594801437,
3.501514232603347,
7.124608817492776
],
[
3.2829256116845955,
2.248777130930047,
4.9869193530501885
],
[
0.1015986737008893,
0.06965378238375369,
5.416316240818202
],
[
2.0078383669550965,
1.3752124958294596,
1.7981562778622855
],
... | [
[
4.6263243097722,
0,
2.436793927263977
],
[
1.6712277966732585,
4.313729013671498,
2.437099741646882
],
[
0,
0,
5.609258464419652
]
] | [
21,
28,
28,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.177659 | 0 | 0 | 146 | 146 | [
"Ni",
"O",
"Sb",
"Sc"
] |
mp-866058 | mp-866058 | LiGd2Ru | # generated using pymatgen
data_LiGd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95482874
_cell_length_b 4.95482874
_cell_length_c 4.95482874
_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_LiGd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00718600
_cell_length_b 7.00718600
_cell_length_c 7.00718600
_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
],
[
1.430335853413747,
1.0114001813231084,
2.47741437
],
[
4.2910075602412405,
3.034200543969325,
7.432243109999999
],
[
2.860671706827493,
2.0228003626462168,
4.954828739999998
]
] | [
[
4.291007560241241,
0,
2.4774143699999995
],
[
1.4303358534137462,
4.0456007252924335,
2.4774143699999995
],
[
0,
0,
4.95482874
]
] | [
3,
64,
64,
44
] | [
1,
1,
1
] | -0.237967 | 0 | 0 | 225 | 225 | [
"Gd",
"Li",
"Ru"
] |
mp-1211643 | mp-1211643 | KCaCl3 | # generated using pymatgen
data_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32660200
_cell_length_b 7.61943600
_cell_length_c 10.53205100
_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_KCaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32660200
_cell_length_b 7.61943600
_cell_length_c 10.53205100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.12361442894399981,
3.3216093104040003,
2.63301275
],
[
7.202987571056,
4.2978266895960004,
7.89903825
],
[
3.7869154289440004,
0.48810868959600007,
7.899038249999999
],
[
3.5396865710559995,
7.131327310404,
2.6330127500000002
],
[
0,
0,
... | [
[
7.326602,
0,
4.486249843963298e-16
],
[
-4.665558954354056e-16,
7.619436,
4.665558954354056e-16
],
[
0,
0,
10.532051
]
] | [
19,
19,
19,
19,
20,
20,
20,
20,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.610977 | 5.5615 | 0 | 62 | 62 | [
"Ca",
"Cl",
"K"
] |
mp-25972 | mp-25972 | MnPO4 | # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29690857
_cell_length_b 6.22656601
_cell_length_c 5.44837395
_cell_angle_alpha 77.04571076
_cell_angle_beta 56.26324962
_cell_angle_gamma 46.69103962
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51543800
_cell_length_b 9.39782200
_cell_length_c 11.16514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6076271475277615,
3.1136137734459592,
1.8919012525665369
],
[
-2.6868151308055768,
4.207651467771001,
-1.221381751024246
],
[
2.2783606240292453,
1.5950500683658058,
1.891901250610494
],
[
0.1991726407514294,
2.6890877626908476,
-1.2213817529802902
... | [
[
5.309708585873169,
0,
-1.2213817564440725
],
[
-3.007043347238093,
4.376150777300166,
-1.221381750807204
],
[
0,
0,
6.22656601
]
] | [
25,
25,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.389876 | 1.0953 | 0.052522 | 43 | 43 | [
"Mn",
"O",
"P"
] |
mp-1176388 | mp-1176388 | Na2FeO2 | # generated using pymatgen
data_Na2FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04005600
_cell_length_b 5.81284225
_cell_length_c 8.71165656
_cell_angle_alpha 104.58065928
_cell_angle_beta 79.95194153
_cell_angle_gamma 105.15758941
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2FeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04005600
_cell_length_b 4.58764251
_cell_length_c 10.24110852
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6635570003459432,
2.540048475244059,
2.391724555094804
],
[
3.3058390026466684,
5.278591639101453,
7.479089289093254
],
[
0.9720811518849999,
0.19848373446258677,
3.2264504906887153
],
[
1.6143631541857248,
2.9370268983199814,
8.313815224687165
],
... | [
[
2.993418587305099,
0,
0.5304579571581
],
[
1.2845015672265692,
5.47707537356404,
1.463401146301634
],
[
0,
0,
8.711680676322235
]
] | [
11,
11,
11,
11,
26,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.542585 | 0 | 0.049352 | 71 | 71 | [
"Fe",
"Na",
"O"
] |
mp-1205614 | mp-1205614 | ThMn2SiC | # generated using pymatgen
data_ThMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72592707
_cell_length_b 5.72592707
_cell_length_c 7.04990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.67156112
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85363200
_cell_length_b 10.78399201
_cell_length_c 7.04990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.627333315682252e-16,
4.845916216752024,
5.28742725
],
[
1.9268160013787827,
0.5460797873070907,
1.7624757499999997
],
[
-6.362018566504593e-16,
1.8098018907784257,
6.612548167589
],
[
1.9268160013787825,
3.5821941132806883,
0.4373548324110012
],
[... | [
[
3.8536320027575655,
0,
1.0916451004422037e-15
],
[
-1.9268160013787838,
5.391996004059115,
3.5061191292133415e-16
],
[
0,
0,
7.049903
]
] | [
90,
90,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.4697 | 0 | 0 | 63 | 63 | [
"C",
"Mn",
"Si",
"Th"
] |
mvc-13555 | mvc-13555 | CrS2 | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89246970
_cell_length_b 7.89246970
_cell_length_c 7.89246928
_cell_angle_alpha 22.38854802
_cell_angle_beta 22.38854802
_cell_angle_gamma 22.38854813
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_CrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06442995
_cell_length_b 3.06442995
_cell_length_c 23.07482371
_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
],
[
1.7680559849423934,
1.0474448521255872,
6.850917596196186
],
[
2.682268301889024,
1.5890492997736378,
2.231385141043203
]
] | [
[
3.006127862427157,
0,
0.5949167286196932
],
[
1.44419642440426,
2.6364941518992255,
0.5949167286196931
],
[
0,
0,
7.89246928
]
] | [
24,
16,
16
] | [
1,
1,
1
] | -0.816723 | 0 | 0.053097 | 166 | 166 | [
"Cr",
"S"
] |
mp-31212 | mp-31212 | K2MgF4 | # generated using pymatgen
data_K2MgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25949424
_cell_length_b 7.25949424
_cell_length_c 7.25949424
_cell_angle_alpha 147.72709800
_cell_angle_beta 147.72709800
_cell_angle_gamma 46.28838787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03520200
_cell_length_b 4.03520200
_cell_length_c 13.35048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3021211094175653,
2.503615591402962,
0.6973888335549939
],
[
1.2496305424265874,
1.359005178621587,
4.319131634976004
],
[
0,
0,
0
],
[
1.6136390169192671,
3.862620770024551,
5.577263911307385
],
[
3.713988460846961,
1.9313103850122755,
... | [
[
3.8762252698497703,
0,
-1.1214868855527742
],
[
-0.324473618005618,
3.862620770024551,
-1.1214868859162292
],
[
0,
0,
7.259494240000001
]
] | [
19,
19,
12,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.379465 | 6.4537 | 0 | 139 | 139 | [
"K",
"Mg",
"F"
] |
mp-865302 | mp-865302 | Tm2CdIn | # generated using pymatgen
data_Tm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24326891
_cell_length_b 5.24326891
_cell_length_c 5.24326891
_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_Tm2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41510200
_cell_length_b 7.41510200
_cell_length_c 7.41510200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5136013583110475,
1.070277784474911,
2.6216344549999997
],
[
4.540804074933143,
3.2108333534247335,
7.864903364999999
],
[
3.027202716622095,
2.140555568949822,
5.243268909999999
],
[
0,
0,
0
]
] | [
[
4.540804074933144,
0,
2.6216344549999997
],
[
1.513601358311047,
4.281111137899646,
2.6216344549999997
],
[
0,
0,
5.24326891
]
] | [
69,
69,
48,
49
] | [
1,
1,
1
] | -0.376798 | 0 | 0 | 225 | 225 | [
"Cd",
"In",
"Tm"
] |
mp-569894 | mp-569894 | La4B4Cl5 | # generated using pymatgen
data_La4B4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66856347
_cell_length_b 8.66856347
_cell_length_c 9.37609022
_cell_angle_alpha 60.42926614
_cell_angle_beta 60.42926614
_cell_angle_gamma 28.63382471
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La4B4Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.79868399
_cell_length_b 4.28721200
_cell_length_c 9.37609022
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.61825285
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8335701854475235,
7.023049185588955,
10.636726115705613
],
[
3.196538491575155,
5.1853088038058806,
5.012606401557834
],
[
2.2428691401964405,
2.476731562185672,
8.947804729907892
],
[
3.605837446324073,
0.6389911804025987,
3.3236850157601108
],
[
... | [
[
4.166604543649606,
0,
1.0097491208937266
],
[
1.2728030881219898,
7.662040365991552,
3.84929894424967
],
[
0,
0,
9.101363066322326
]
] | [
57,
57,
57,
57,
5,
5,
5,
5,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.737934 | 0 | 0 | 12 | 12 | [
"B",
"Cl",
"La"
] |
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