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-1018948 | mp-1018948 | Re2N | # generated using pymatgen
data_Re2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86725330
_cell_length_b 2.86725330
_cell_length_c 9.87185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998395
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_Re2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86725330
_cell_length_b 2.86725330
_cell_length_c 9.87185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
1.4336269977915965,
0.8277046653623866,
5.980959041000001
],
[
5.600241013302627e-16,
1.6554093307247733,
3.890890959000001
],
[
5.600241013302627e-16,
1.6554093307247733,
1.0450340409999999
],
[
1.4336269977915965,
0.8277046653623866,
8.826815959000001
... | [
[
2.867253995583192,
0,
8.122269520706582e-16
],
[
-1.4336269977915956,
2.4831139960871598,
1.7556862880948427e-16
],
[
0,
0,
9.87185
]
] | [
75,
75,
75,
75,
7,
7
] | [
1,
1,
1
] | -0.083166 | 0 | 0.042807 | 194 | 194 | [
"N",
"Re"
] |
mp-973908 | mp-973908 | PaFe3 | # generated using pymatgen
data_PaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85767300
_cell_length_b 3.84692300
_cell_length_c 3.84763700
_cell_angle_alpha 90.00104248
_cell_angle_beta 89.99961334
_cell_angle_gamma 89.99964305
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85074433
_cell_length_b 3.85074433
_cell_length_c 3.85074433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
-0.00007000672494681057,
3.8476331516385085,
3.8576951080411828
],
[
1.92342264978221,
1.9238108043637554,
3.8576941081954668
],
[
3.8468803027518765,
1.9238146520007546,
1.928869591271757
],
[
1.9233876462447197,
3.8476369992755077,
1.9288705911174728
... | [
[
3.8469229999253463,
0,
0.000023966148580681345
],
[
-0.00007000679495360553,
3.8476369992755077,
0.00002596574014853296
],
[
0,
0,
3.8576730000000006
]
] | [
91,
26,
26,
26
] | [
1,
1,
1
] | -0.010254 | 0 | 0 | 221 | 221 | [
"Fe",
"Pa"
] |
mp-20135 | mp-20135 | Na2Ca2Ta3O10 | # generated using pymatgen
data_Na2Ca2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.63454993
_cell_length_b 14.63454993
_cell_length_c 14.63454993
_cell_angle_alpha 164.33535079
_cell_angle_beta 164.33535079
_cell_angle_gamma 22.22327186
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Na2Ca2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98863200
_cell_length_b 3.98863200
_cell_length_c 28.72040801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.7595684118212294,
2.812288856827909,
5.426611049350625
],
[
1.1170847431879924,
1.1384261980759234,
8.120841202802778
],
[
2.2324094858436103,
2.275058771516921,
1.5943378466148597
],
[
1.6442436691656113,
1.6756562833869117,
11.953114405538546
],
... | [
[
3.951422516289102,
0,
-0.5435488390122996
],
[
-0.07476936127988032,
3.9507150549038337,
-0.5435488388342985
],
[
0,
0,
14.634549930000002
]
] | [
11,
11,
20,
20,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.134065 | 0 | 0.061711 | 139 | 139 | [
"Ca",
"Na",
"O",
"Ta"
] |
mvc-9671 | mvc-9671 | PrZn(MoO3)2 | # generated using pymatgen
data_PrZn(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87742200
_cell_length_b 5.50835700
_cell_length_c 9.81926944
_cell_angle_alpha 56.10185946
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_PrZn(MoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50835700
_cell_length_b 5.87742200
_cell_length_c 9.81926944
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.89814054
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.12137571260998474,
1.800659900718,
6.124326647179467
],
[
2.8755330216634154,
4.076762099282,
2.059953312848942
],
[
2.8839001515683194,
3.7391747344460007,
6.093189163118677
],
[
0.1297428425148893,
2.138247265554,
2.0072077886349313
],
[
5.49... | [
[
5.508314618106862,
0,
0.021608040153220178
],
[
-3.5988830197691173e-16,
5.877422,
3.5988830197691173e-16
],
[
0,
0,
8.150354708814271
]
] | [
59,
59,
30,
30,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.31242 | 1.1832 | 0.045948 | 7 | 7 | [
"Mo",
"O",
"Pr",
"Zn"
] |
mp-8002 | mp-8002 | LiGaO2 | # generated using pymatgen
data_LiGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17319528
_cell_length_b 5.17319528
_cell_length_c 5.17319588
_cell_angle_alpha 33.13727893
_cell_angle_beta 33.13727893
_cell_angle_gamma 33.13727935
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95041607
_cell_length_b 2.95041607
_cell_length_c 14.65410174
_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
],
[
2.0583542201898197,
1.2585788681676207,
3.427950344489754
],
[
0.9940904040575541,
0.6078356986970251,
1.8319069246136652
],
[
3.122618036322085,
1.9093220376382163,
5.023993764365844
]
] | [
[
2.827911156435716,
0,
0.8413524044897545
],
[
1.2887972839439235,
2.5171577363352413,
0.8413524044897546
],
[
0,
0,
5.17319588
]
] | [
3,
31,
8,
8
] | [
1,
1,
1
] | -2.318136 | 3.8248 | 0.060738 | 166 | 166 | [
"Li",
"Ga",
"O"
] |
mp-1025370 | mp-1025370 | InSiPt5 | # generated using pymatgen
data_InSiPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00079300
_cell_length_b 4.00079300
_cell_length_c 7.14766200
_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_InSiPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00079300
_cell_length_b 4.00079300
_cell_length_c 7.14766200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0003965,
2.0003965,
2.449779170750568e-16
],
[
0,
0,
3.573831
],
[
0,
0,
0
],
[
2.0003965,
0,
5.0255140045380005
],
[
-1.224889585375284e-16,
2.0003965,
5.0255140045380005
],
[
2.0003965,
0,
2.1221479954620004
],
[
... | [
[
4.000793,
0,
2.449779170750568e-16
],
[
-2.449779170750568e-16,
4.000793,
2.449779170750568e-16
],
[
0,
0,
7.147662
]
] | [
49,
14,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.528421 | 0 | 0 | 123 | 123 | [
"In",
"Si",
"Pt"
] |
mp-1184085 | mp-1184085 | Er2AgPt | # generated using pymatgen
data_Er2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97772627
_cell_length_b 4.97772627
_cell_length_c 4.97772627
_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_Er2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03956800
_cell_length_b 7.03956800
_cell_length_c 7.03956800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4369458009683855,
1.0160741200622798,
2.4888631349999994
],
[
4.3108374029051575,
3.048222360186842,
7.466589405000001
],
[
2.873891601936772,
2.032148240124562,
4.97772627
],
[
0,
0,
0
]
] | [
[
4.310837402905158,
0,
2.488863135
],
[
1.436945800968385,
4.064296480249123,
2.4888631350000003
],
[
0,
0,
4.97772627
]
] | [
68,
68,
47,
78
] | [
1,
1,
1
] | -0.814389 | 0 | 0.013386 | 225 | 225 | [
"Ag",
"Er",
"Pt"
] |
mp-23154 | mp-23154 | Br | # generated using pymatgen
data_Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73221932
_cell_length_b 4.73221932
_cell_length_c 8.74379600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.51736896
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br
... | # generated using pymatgen
data_Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25864800
_cell_length_b 8.45219001
_cell_length_c 8.74379600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br
_... | [
[
-0.6067423571070005,
4.226095004444781,
7.714205277204
],
[
0.6067423571070001,
4.226095004444782,
1.0295907227960015
],
[
-1.522581645009191,
4.226095004444781,
3.342307277204
],
[
1.5225816450091902,
4.226095004444782,
5.4014887227960005
]
] | [
[
4.2586480042323815,
0,
1.2063767959684747e-15
],
[
-2.129324002116191,
4.226095004444782,
2.897648621550632e-16
],
[
0,
0,
8.743796
]
] | [
35,
35,
35,
35
] | [
1,
1,
1
] | 0 | 1.3266 | 0 | 64 | 64 | [
"Br"
] |
mp-1206550 | mp-1206550 | FeNiGe | # generated using pymatgen
data_FeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06886795
_cell_length_b 4.06886795
_cell_length_c 5.08327900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999926
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06886795
_cell_length_b 4.06886795
_cell_length_c 5.08327900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
2.5416395
],
[
2.034433997755339,
1.1745809987355027,
1.270819750000001
],
[
-5.130068225400239e-16,
2.3491619974710054,
3.8124592500000007
],
[
2.034433997755339,
1.1745809987355027,
3.8124592500000007
],
[
-5.... | [
[
4.0688679955106775,
0,
1.1526164948980354e-15
],
[
-2.0344339977553396,
3.523742996206509,
2.491463055560376e-16
],
[
0,
0,
5.083279
]
] | [
26,
26,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.155449 | 0 | 0.063291 | 194 | 194 | [
"Fe",
"Ge",
"Ni"
] |
mp-3419 | mp-3419 | RbAuF4 | # generated using pymatgen
data_RbAuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51701938
_cell_length_b 7.51701938
_cell_length_c 7.51701938
_cell_angle_alpha 129.55368433
_cell_angle_beta 129.55368433
_cell_angle_gamma 74.12128869
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbAuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40668000
_cell_length_b 6.40668000
_cell_length_c 11.99713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1274409261255323,
1.4128366477225716,
2.393422461060386
],
[
3.3823227783765955,
4.238509943167716,
-0.33675199681884127
],
[
1.6118465196527343,
5.651346590890286,
3.42175769342221
],
[
-0.6430353325983297,
2.825673295445143,
6.151932151301437
],
... | [
[
5.795834369698788,
0,
-2.7301744583613288
],
[
-1.2860706651966594,
5.651346590890286,
-2.7301744573971245
],
[
0,
0,
7.517019379999999
]
] | [
37,
37,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.071515 | 2.4939 | 0 | 140 | 140 | [
"Au",
"F",
"Rb"
] |
mp-1026351 | mp-1026351 | Te6MoW2 | # generated using pymatgen
data_Te6MoW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55874202
_cell_length_b 3.55874202
_cell_length_c 32.58644400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000036
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te6MoW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55874202
_cell_length_b 3.55874202
_cell_length_c 32.58644400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7793710003177332,
1.027320333475069,
30.775322028924
],
[
-4.522541230283048e-16,
2.054640666950138,
9.354851170632003
],
[
-4.522541230283048e-16,
2.054640666950138,
26.865698237136
],
[
-4.522541230283048e-16,
2.054640666950138,
5.720745762864002
]... | [
[
3.5587420006354673,
0,
1.0081095615646916e-15
],
[
-1.7793710003177348,
3.081961000425207,
2.179101011892093e-16
],
[
0,
0,
32.586444
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74
] | [
1,
1,
1
] | -0.426542 | 1.1383 | 0.017164 | 187 | 187 | [
"Mo",
"Te",
"W"
] |
mp-754000 | mp-754000 | Li2VF5 | # generated using pymatgen
data_Li2VF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78778687
_cell_length_b 5.78778687
_cell_length_c 7.30221162
_cell_angle_alpha 70.90549717
_cell_angle_beta 70.90549717
_cell_angle_gamma 52.49643103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2VF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38197601
_cell_length_b 5.11942200
_cell_length_c 7.30221162
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.39136646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.06132299645572936,
3.461916782862801,
4.1623333541982275
],
[
0.061322996455728696,
3.461916782862801,
0.5112275441982274
],
[
2.4983880047434717,
1.3714681378742042,
4.8976413569903325
],
[
2.62103399765493,
1.3714681378742046,
1.246535546990332
],... | [
[
5.119422002398402,
0,
3.134741884360868e-16
],
[
-2.5597110011992017,
4.833384920737005,
-1.8933427188114396
],
[
0,
0,
7.30221162
]
] | [
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.208697 | 2.4523 | 0.007267 | 15 | 15 | [
"F",
"Li",
"V"
] |
mp-1246962 | mp-1246962 | Mg2ScTi3S8 | # generated using pymatgen
data_Mg2ScTi3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44262845
_cell_length_b 7.43335537
_cell_length_c 7.43296559
_cell_angle_alpha 58.99938080
_cell_angle_beta 59.02721836
_cell_angle_gamma 59.02305784
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2ScTi3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32417562
_cell_length_b 7.32417562
_cell_length_c 18.34939131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.294136870339709,
0.7557239154904615,
5.510072793966284
],
[
5.281679391979389,
5.24631882513688,
5.530619294586117
],
[
8.473164624413426,
3.0008383092915083,
7.322618028323067
],
[
5.287884748411411,
3.001024371314033,
1.8037951740934277
],
[
... | [
[
6.3712536783095945,
0,
3.6050262267900646
],
[
4.2045331522774365,
6.002000726622255,
0.002340208802355792
],
[
0,
0,
7.43335537
]
] | [
12,
12,
21,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.718678 | 0 | 0.072558 | 166 | 166 | [
"Mg",
"S",
"Sc",
"Ti"
] |
mp-27632 | mp-27632 | K2TcCl6 | # generated using pymatgen
data_K2TcCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11517713
_cell_length_b 7.11517713
_cell_length_c 7.11517713
_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_K2TcCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06238000
_cell_length_b 10.06238000
_cell_length_c 10.06238000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.0539747156686845,
1.4523794498350362,
3.557588565
],
[
6.161924147006055,
4.357138349505112,
10.672765694999999
],
[
0,
0,
0
],
[
5.192201604244555,
1.3713947717122348,
5.2371972783078
],
[
1.939445085523,
1.3713947717122354,
7.11517713... | [
[
6.161924147006054,
0,
3.5575885649999996
],
[
2.0539747156686863,
5.80951779934015,
3.557588564999999
],
[
0,
0,
7.115177130000001
]
] | [
19,
19,
43,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.737495 | 1.2029 | 0 | 225 | 225 | [
"K",
"Tc",
"Cl"
] |
mp-22008 | mp-22008 | EuIn4Pd | # generated using pymatgen
data_EuIn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93360586
_cell_length_b 8.93360586
_cell_length_c 7.49112200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.17357236
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuIn4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59822800
_cell_length_b 17.26538600
_cell_length_c 7.49112200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5462159267165638,
5.6183415,
2.0509267512329834
],
[
3.8971288228263696,
1.8727805,
5.699299122800344
],
[
2.221672374771466,
3.745561,
-0.5916899929833368
],
[
2.2216723747714657,
5.78175161489375e-32,
-0.591689992983337
],
[
3.039212261929369... | [
[
4.4433447495429315,
0,
-1.1833799859666743
],
[
1.2046642959690943e-15,
7.491122,
4.58698928966116e-16
],
[
0,
0,
8.93360586
]
] | [
63,
63,
49,
49,
49,
49,
49,
49,
49,
49,
46,
46
] | [
1,
1,
1
] | -0.461551 | 0 | 0 | 63 | 63 | [
"Eu",
"In",
"Pd"
] |
mp-1189984 | mp-1189984 | YMoC2 | # generated using pymatgen
data_YMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40405900
_cell_length_b 5.71495900
_cell_length_c 10.80198500
_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_YMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40405900
_cell_length_b 5.71495900
_cell_length_c 10.80198500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.85101475,
0.48846897564800007,
9.31742499351
],
[
0.8510147499999998,
3.345948475648,
6.88555250649
],
[
2.5530442499999997,
5.2264900243520005,
1.4845600064900004
],
[
2.55304425,
2.3690105243520003,
3.9164324935100003
],
[
0.8510147499999999,... | [
[
3.404059,
0,
2.0843849792293702e-16
],
[
-3.4994031233041795e-16,
5.714959,
3.4994031233041795e-16
],
[
0,
0,
10.801985
]
] | [
39,
39,
39,
39,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.237798 | 0 | 0 | 62 | 62 | [
"C",
"Mo",
"Y"
] |
mp-1205327 | mp-1205327 | Sr2NiTeO6 | # generated using pymatgen
data_Sr2NiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61202686
_cell_length_b 5.68674214
_cell_length_c 5.68674214
_cell_angle_alpha 91.44215982
_cell_angle_beta 60.42424080
_cell_angle_gamma 60.42424080
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2NiTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61391042
_cell_length_b 5.61391042
_cell_length_c 8.14284200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.2676652825706047,
1.1559443968199028,
0.0735558160108871
],
[
0.03944467094522723,
3.467038037481007,
0.0711946724957138
],
[
0,
0,
0
],
[
1.6535549767579156,
2.3114912171504547,
2.915344446356147
],
[
0.8589225971271316,
1.2006809978366324... | [
[
4.881491176927292,
0,
-2.768734253579145
],
[
-1.5743812234114607,
4.622982434300909,
-2.772453662119944
],
[
0,
0,
5.685938404205691
]
] | [
38,
38,
28,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.312993 | 1.9224 | 0.002401 | 87 | 87 | [
"Ni",
"O",
"Sr",
"Te"
] |
mp-862867 | mp-862867 | PaSe3 | # generated using pymatgen
data_PaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12723821
_cell_length_b 6.12723821
_cell_length_c 5.26883000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12723821
_cell_length_b 6.12723821
_cell_length_c 5.26883000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.951622500000001,
1.7687812753982501,
3.063619173533749
],
[
1.3172075000000014,
3.5375625507965016,
1.370674956105019e-7
],
[
1.3172075000000005,
0.9305575977682942,
1.6117731108152795
],
[
1.3172075000000014,
3.4452233243143353,
3.063616174870587
],... | [
[
5.26883,
0,
3.226227897375775e-16
],
[
2.031570187871349e-15,
5.306343826194752,
-3.063618899398756
],
[
0,
0,
6.12723821
]
] | [
91,
91,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.207148 | 0 | 0 | 194 | 194 | [
"Pa",
"Se"
] |
mp-863704 | mp-863704 | Pm2MgTl | # generated using pymatgen
data_Pm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47417746
_cell_length_b 5.47417746
_cell_length_c 5.47417746
_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_Pm2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74165601
_cell_length_b 7.74165601
_cell_length_c 7.74165601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.740776745184174,
3.3522353846112183,
8.21126619
],
[
1.5802589150613897,
1.1174117948704068,
2.7370887299999995
],
[
3.1605178301227825,
2.2348235897408126,
5.47417746
],
[
0,
0,
0
]
] | [
[
4.740776745184173,
0,
2.7370887299999995
],
[
1.5802589150613924,
4.4696471794816235,
2.7370887299999995
],
[
0,
0,
5.47417746
]
] | [
61,
61,
12,
81
] | [
1,
1,
1
] | -0.258948 | 0 | 0 | 225 | 225 | [
"Pm",
"Mg",
"Tl"
] |
mp-22499 | mp-22499 | EuSnF7 | # generated using pymatgen
data_EuSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82896700
_cell_length_b 6.17323000
_cell_length_c 8.37916022
_cell_angle_alpha 77.33409532
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuSnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17323000
_cell_length_b 5.82896700
_cell_length_c 8.37916022
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.66590468
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.460436023915999,
5.073599277727412,
5.676309357804209
],
[
4.374919523916,
0.94940638216956,
1.349273581894058
],
[
4.302162357821999,
1.8862547975382342,
5.648747358962765
],
[
1.3876788578219996,
4.136750862358738,
1.3768355807355028
],
[
2.9... | [
[
5.828967,
0,
3.5692128894427746e-16
],
[
-3.6880273013196095e-16,
6.023005659896972,
-1.3535772803017319
],
[
0,
0,
8.37916022
]
] | [
63,
63,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.274053 | 0.0433 | 0.003629 | 4 | 4 | [
"Eu",
"F",
"Sn"
] |
mp-1207758 | mp-1207758 | Y5Ni2Sb | # generated using pymatgen
data_Y5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69927017
_cell_length_b 8.69927017
_cell_length_c 8.69927017
_cell_angle_alpha 127.82739437
_cell_angle_beta 127.82739437
_cell_angle_gamma 76.90480959
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65056400
_cell_length_b 7.65056400
_cell_length_c 13.62523200
_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
],
[
2.612071855382914,
3.3354468794194707,
-3.364140229838225
],
[
3.854164709957064,
6.530751622753253,
-3.5813063711102786
],
[
1.3699790008087633,
0.1401421360856891,
5.552296081433826
],
[
2.8044087084797122,
1.9718161317064087,
... | [
[
6.871221871209904,
0,
-3.3641402302049515
],
[
-1.647078160444075,
6.670893758838941,
-3.3641402294714986
],
[
0,
0,
8.699270169999998
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | -0.56028 | 0 | 0.007582 | 140 | 140 | [
"Ni",
"Sb",
"Y"
] |
mp-30658 | mp-30658 | VGaNi2 | # generated using pymatgen
data_VGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09886891
_cell_length_b 4.09886891
_cell_length_c 4.09886891
_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_VGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79667600
_cell_length_b 5.79667600
_cell_length_c 5.79667600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.366483068561488,
1.6733562253429783,
4.098868910000001
],
[
0,
0,
0
],
[
1.183241534280744,
0.8366781126714888,
2.049434455
],
[
3.549724602842232,
2.5100343380144667,
6.148303365000001
]
] | [
[
3.549724602842232,
0,
2.0494344550000005
],
[
1.183241534280744,
3.3467124506859554,
2.0494344550000005
],
[
0,
0,
4.09886891
]
] | [
23,
31,
28,
28
] | [
1,
1,
1
] | -0.285035 | 0 | 0.022394 | 225 | 225 | [
"V",
"Ga",
"Ni"
] |
mp-1079588 | mp-1079588 | Nd2InNi2 | # generated using pymatgen
data_Nd2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77392100
_cell_length_b 7.53329300
_cell_length_c 7.72199900
_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_Nd2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77392100
_cell_length_b 7.53329300
_cell_length_c 7.72199900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8869604999999998,
5.049023900804,
6.310973566728
],
[
1.8869604999999998,
2.484269099196,
1.4110254332720003
],
[
1.8869604999999996,
6.2509155991959995,
2.4499740667280006
],
[
1.8869605,
1.2823774008039999,
5.272024933272
],
[
-2.306405789872... | [
[
3.773921,
0,
2.310860136442489e-16
],
[
-4.612811579744581e-16,
7.533293,
4.612811579744581e-16
],
[
0,
0,
7.721999
]
] | [
60,
60,
60,
60,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.426083 | 0 | 0.003303 | 55 | 55 | [
"In",
"Nd",
"Ni"
] |
mp-1095372 | mp-1095372 | MnBi4S7 | # generated using pymatgen
data_MnBi4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79028491
_cell_length_b 6.79028491
_cell_length_c 12.01622402
_cell_angle_alpha 75.77516475
_cell_angle_beta 75.77516475
_cell_angle_gamma 34.20728182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnBi4S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97995999
_cell_length_b 3.99406000
_cell_length_c 12.01622402
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.89793141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
6.00811201
],
[
1.9970299987955842,
4.7704353664892345,
-0.3599467267781493
],
[
-3.3578407562147977e-17,
1.5013863019118663,
10.707610498342794
],
[
1.9970299987955844,
2.2884748340095302,
3.4771331665191503
],
[
-1.2756845086343873e-16,
... | [
[
3.9940599975911684,
0,
2.4456563958262547e-16
],
[
-1.9970299987955844,
6.2718216684011,
-1.6685602484353554
],
[
0,
0,
12.01622402
]
] | [
25,
83,
83,
83,
83,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.670736 | 0.6665 | 0 | 12 | 12 | [
"Bi",
"Mn",
"S"
] |
mp-1216642 | mp-1216642 | TlFeCuSe2 | # generated using pymatgen
data_TlFeCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44574873
_cell_length_b 7.44574873
_cell_length_c 7.44574873
_cell_angle_alpha 149.59189418
_cell_angle_beta 149.59189418
_cell_angle_gamma 43.54078945
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TlFeCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90540600
_cell_length_b 3.90540600
_cell_length_c 13.82940001
_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
],
[
2.756943401948144,
0.9396038246871989,
2.6986525844589986
],
[
0.7334126691143272,
2.8188114740615964,
2.6986525847550755
],
[
2.262654736270886,
2.4364265431515957,
0.8798765476506168
],
[
1.2277013347915846,
1.3219887555971999,... | [
[
3.768708768365052,
0,
-1.0242217806890397
],
[
-0.27835269730258105,
3.758415298748795,
-1.0242217800968862
],
[
0,
0,
7.44574873
]
] | [
81,
26,
29,
34,
34
] | [
1,
1,
1
] | -0.382246 | 0 | 0.064042 | 119 | 119 | [
"Cu",
"Fe",
"Se",
"Tl"
] |
mp-20366 | mp-20366 | Sm3Ga | # generated using pymatgen
data_Sm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80593700
_cell_length_b 4.80593700
_cell_length_c 4.80593700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sm3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80593700
_cell_length_b 4.80593700
_cell_length_c 4.80593700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.4029685,
2.4029685,
2.9427876819769166e-16
],
[
2.4029685,
0,
2.4029685
],
[
-1.4713938409884583e-16,
2.4029685,
2.4029685
],
[
0,
0,
0
]
] | [
[
4.805937,
0,
2.9427876819769166e-16
],
[
-2.9427876819769166e-16,
4.805937,
2.9427876819769166e-16
],
[
0,
0,
4.805937
]
] | [
62,
62,
62,
31
] | [
1,
1,
1
] | -0.239062 | 0 | 0.074304 | 221 | 221 | [
"Ga",
"Sm"
] |
mp-1183891 | mp-1183891 | Eu2AgAu | # generated using pymatgen
data_Eu2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40188851
_cell_length_b 5.40188851
_cell_length_c 5.40188851
_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_Eu2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63942399
_cell_length_b 7.63942399
_cell_length_c 7.63942399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.678172678071268,
3.3079676242258254,
8.102832764999999
],
[
1.5593908926904223,
1.1026558747419415,
2.7009442549999996
],
[
3.1187817853808446,
2.205311749483883,
5.401888509999998
],
[
0,
0,
0
]
] | [
[
4.6781726780712685,
0,
2.700944255
],
[
1.5593908926904219,
4.410623498967768,
2.700944255
],
[
0,
0,
5.401888509999999
]
] | [
63,
63,
47,
79
] | [
1,
1,
1
] | -0.535004 | 0 | 0.019 | 225 | 225 | [
"Ag",
"Au",
"Eu"
] |
mp-865044 | mp-865044 | MgInIr2 | # generated using pymatgen
data_MgInIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51015050
_cell_length_b 4.51015050
_cell_length_c 4.51015050
_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_MgInIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37831601
_cell_length_b 6.37831601
_cell_length_c 6.37831601
_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
],
[
2.603936605260725,
1.841261231359737,
4.5101505
],
[
3.9059049078910877,
2.7618918470396054,
6.765225750000001
],
[
1.3019683026303621,
0.9206306156798673,
2.25507525
]
] | [
[
3.9059049078910877,
0,
2.2550752500000004
],
[
1.3019683026303628,
3.682522462719474,
2.2550752500000004
],
[
0,
0,
4.5101505
]
] | [
12,
49,
77,
77
] | [
1,
1,
1
] | -0.258171 | 0 | 0.025935 | 225 | 225 | [
"Mg",
"In",
"Ir"
] |
mp-866157 | mp-866157 | TiGaRh2 | # generated using pymatgen
data_TiGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34193545
_cell_length_b 4.34193545
_cell_length_c 4.34193545
_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_TiGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14042400
_cell_length_b 6.14042400
_cell_length_c 6.14042400
_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
],
[
2.5068176008614786,
1.7725877247669437,
4.341935449999999
],
[
3.7602264012922184,
2.6588815871504163,
6.512903175
],
[
1.2534088004307393,
0.8862938623834721,
2.1709677249999997
]
] | [
[
3.760226401292219,
0,
2.1709677249999997
],
[
1.2534088004307389,
3.5451754495338883,
2.1709677249999997
],
[
0,
0,
4.34193545
]
] | [
22,
31,
45,
45
] | [
1,
1,
1
] | -0.843889 | 0 | 0 | 225 | 225 | [
"Ti",
"Ga",
"Rh"
] |
mp-1029043 | mp-1029043 | MoW3(Se3S)2 | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28655241
_cell_length_b 3.28655241
_cell_length_c 37.40321500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000832
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28655241
_cell_length_b 3.28655241
_cell_length_c 37.40321500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-6.00126614763147e-16,
1.897491998160118,
26.863400448365
],
[
1.643275998346911,
0.9487459990800589,
33.890267643985005
],
[
1.643275998346911,
0.9487459990800589,
19.836533252745003
],
[
-6.00126614763147e-16,
1.897491998160118,
12.80880578318
],
[... | [
[
3.286551996693822,
0,
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],
[
-1.6432759983469116,
2.846237997240176,
2.01243294456826e-16
],
[
0,
0,
37.403215
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.960133 | 0.6642 | 0.073507 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-978500 | mp-978500 | Si2TcOs | # generated using pymatgen
data_Si2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19148293
_cell_length_b 4.19148293
_cell_length_c 4.19148293
_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_Si2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92765201
_cell_length_b 5.92765201
_cell_length_c 5.92765201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.629930696908831,
2.5667486110214455,
6.287224395
],
[
1.2099768989696105,
0.8555828703404821,
2.095741465000001
],
[
0,
0,
0
],
[
2.4199537979392205,
1.711165740680963,
4.191482929999999
]
] | [
[
3.629930696908832,
0,
2.0957414650000006
],
[
1.2099768989696098,
3.422331481361927,
2.095741465
],
[
0,
0,
4.191482929999999
]
] | [
14,
14,
43,
76
] | [
1,
1,
1
] | -0.415712 | 0 | 0.027128 | 225 | 225 | [
"Si",
"Tc",
"Os"
] |
mp-1105989 | mp-1105989 | Lu5Ge3 | # generated using pymatgen
data_Lu5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29431345
_cell_length_b 8.29431345
_cell_length_c 6.20773400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29431345
_cell_length_b 8.29431345
_cell_length_c 6.20773400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.166980007208422e-16,
2.3943621567448155,
4.147156542797771
],
[
1.8333960014416836e-15,
4.788724313489628,
-3.6440445859730003e-7
],
[
3.103867000000002,
4.788724313489628,
-3.6440445859730003e-7
],
[
3.103867000000001,
2.3943621567448155,
4.1471565427... | [
[
6.207734,
0,
3.801140786529098e-16
],
[
2.7500940021625255e-15,
7.183086470234443,
-4.147157271606689
],
[
0,
0,
8.29431345
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.794762 | 0 | 0 | 193 | 193 | [
"Ge",
"Lu"
] |
mp-1206371 | mp-1206371 | NbH | # generated using pymatgen
data_NbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02341532
_cell_length_b 3.02341532
_cell_length_c 4.82613600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.81008697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64707199
_cell_length_b 4.82317599
_cell_length_c 4.82613600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbH... | [
[
0.13805751359992924,
2.1817797373643213,
3.5320365884160005
],
[
2.061629384533309,
0.7272599124547736,
1.2940994115840003
],
[
0.5499217245333097,
0.7272599124547736,
9.256539735327676e-17
],
[
1.6497651735999288,
2.181779737364321,
2.7769619205983036e-... | [
[
3.0234153199999994,
0,
1.851307947065535e-16
],
[
-0.8237284218667605,
2.909039649819094,
1.8513079470655352e-16
],
[
0,
0,
4.826136
]
] | [
41,
41,
1,
1
] | [
1,
1,
1
] | -0.234024 | 0 | 0.021132 | 67 | 67 | [
"H",
"Nb"
] |
mp-555056 | mp-555056 | SbS2NCl6 | # generated using pymatgen
data_SbS2NCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35138788
_cell_length_b 7.35138788
_cell_length_c 7.35138788
_cell_angle_alpha 120.68493187
_cell_angle_beta 112.29658964
_cell_angle_gamma 96.33158010
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SbS2NCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27515000
_cell_length_b 8.19011200
_cell_length_c 9.80641999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.9346203730220175,
4.291678120384771,
6.036546903834095
],
[
3.985263430299964,
1.9944318162583978,
7.703816908157755
],
[
4.459941901660992,
3.1430549683215845,
6.870181905995924
],
[
0.8528198788855714,
1.088496510519195,
... | [
[
6.322094397655364,
0,
3.5998513690376783
],
[
2.597789405666619,
6.286109936643169,
2.789124563452336
],
[
0,
0,
7.351387879501836
]
] | [
51,
16,
16,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.851585 | 1.7839 | 0.058205 | 71 | 71 | [
"Sb",
"S",
"N",
"Cl"
] |
mp-1218799 | mp-1218799 | Sr3Cu3Pb3ClO8 | # generated using pymatgen
data_Sr3Cu3Pb3ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87042700
_cell_length_b 3.90928700
_cell_length_c 19.93454326
_cell_angle_alpha 89.11718459
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3Cu3Pb3ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90928700
_cell_length_b 3.87042700
_cell_length_c 19.93454326
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.88281541
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.870427,
1.8861986115070517,
14.303054372213657
],
[
3.870427,
2.016002804430312,
5.4279298322118175
],
[
-1.1922944004031944e-16,
1.9471645232459127,
1.9139126312637469
],
[
1.9352134999999997,
3.8908853734622726,
16.14525319642813
],
[
1.93521... | [
[
3.870427,
0,
2.3699530184417463e-16
],
[
-2.393463764444951e-16,
3.9088229620350514,
-0.060232049911378024
],
[
0,
0,
19.93454326
]
] | [
38,
38,
38,
29,
29,
29,
82,
82,
82,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.865249 | 0 | 0.026386 | 6 | 6 | [
"Cl",
"Cu",
"O",
"Pb",
"Sr"
] |
mp-1095667 | mp-1095667 | TmAlPd | # generated using pymatgen
data_TmAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40292900
_cell_length_b 6.83259600
_cell_length_c 7.74416100
_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_TmAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40292900
_cell_length_b 6.83259600
_cell_length_c 7.74416100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.10073225,
0.21933999679199997,
2.4895851341190003
],
[
1.1007322499999999,
3.6356379967919996,
1.3824953658810004
],
[
3.30219675,
6.613256003208,
5.254575865881001
],
[
3.3021967500000002,
3.1969580032079996,
6.361665634119
],
[
1.10073225,
... | [
[
4.402929,
0,
2.6960164533615284e-16
],
[
-4.1837584106335045e-16,
6.832596,
4.1837584106335045e-16
],
[
0,
0,
7.744161
]
] | [
69,
69,
69,
69,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.896803 | 0 | 0 | 62 | 62 | [
"Al",
"Pd",
"Tm"
] |
mp-1025509 | mp-1025509 | ZrZnF6 | # generated using pymatgen
data_ZrZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78059935
_cell_length_b 5.78059935
_cell_length_c 5.78059935
_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_ZrZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17500200
_cell_length_b 8.17500200
_cell_length_c 8.17500200
_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
],
[
3.337430590799877,
2.3599198024940167,
5.78059935
],
[
2.5011973071078772,
3.542532253599029,
4.3322008156653
],
[
4.173663874491875,
1.177307351389005,
7.2289978843347
],
[
2.5011973071078772,
3.542532253599029,
7.2289978843... | [
[
5.006145886199814,
0,
2.8902996749999996
],
[
1.6687152953999365,
4.719839604988035,
2.890299675
],
[
0,
0,
5.780599349999999
]
] | [
40,
30,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.507391 | 6.1509 | 0 | 225 | 225 | [
"F",
"Zn",
"Zr"
] |
mp-1095403 | mp-1095403 | BaTbCuTe3 | # generated using pymatgen
data_BaTbCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79382546
_cell_length_b 7.79382546
_cell_length_c 11.46917700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.78703970
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaTbCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45490000
_cell_length_b 14.93749401
_cell_length_c 11.46917700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2274500006901605,
3.7383319374299573,
8.601882750000001
],
[
2.959594666561828e-16,
3.7304150656067394,
2.867294249999999
],
[
0,
0,
5.7345885
],
[
0,
0,
0
],
[
1.3897244254559255e-15,
6.9774827001649555,
8.601882750000001
],
[
... | [
[
4.454900001380319,
0,
1.2619704621476119e-15
],
[
-2.227450000690158,
7.468747003036697,
4.772341701351074e-16
],
[
0,
0,
11.469177
]
] | [
56,
56,
65,
65,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.453606 | 0.531 | 0 | 63 | 63 | [
"Ba",
"Cu",
"Tb",
"Te"
] |
mp-20948 | mp-20948 | NbNiP2 | # generated using pymatgen
data_NbNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35780300
_cell_length_b 5.41323800
_cell_length_c 12.20697700
_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_NbNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35780300
_cell_length_b 5.41323800
_cell_length_c 12.20697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.51835225,
2.620580995228,
4.024542661084
],
[
0.8394507499999998,
2.792657004772,
8.182434338916
],
[
2.5183522499999995,
5.327199995228,
2.0789458389160003
],
[
0.83945075,
0.08603800477199999,
10.128031161084
],
[
0.83945075,
0.1038529710... | [
[
3.357803,
0,
2.05606134805869e-16
],
[
-3.31465229486141e-16,
5.413238,
3.31465229486141e-16
],
[
0,
0,
12.206977
]
] | [
41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.730417 | 0 | 0 | 62 | 62 | [
"Nb",
"Ni",
"P"
] |
mp-1183535 | mp-1183535 | Br2Cl3 | # generated using pymatgen
data_Br2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07890914
_cell_length_b 6.07890914
_cell_length_c 6.07890937
_cell_angle_alpha 91.34338457
_cell_angle_beta 91.34338457
_cell_angle_gamma 91.34338529
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Br2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69706606
_cell_length_b 8.69706606
_cell_length_c 10.27917119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1027430481857925,
1.1295423492274976,
1.077186097891909
],
[
4.828597909579421,
4.945944420356391,
4.716691299089069
],
[
0,
0,
3.039454685
],
[
-0.07294867815092772,
3.0377433847919444,
-0.0712579932547553
],
[
2.892721800731679,
6.0754867... | [
[
6.077238314067069,
0,
-0.14251598650951064
],
[
-0.14589735630185544,
6.075486769583889,
-0.14251598650951064
],
[
0,
0,
6.07890937
]
] | [
35,
35,
17,
17,
17
] | [
1,
1,
1
] | -0.253522 | 0 | 0.034135 | 166 | 166 | [
"Br",
"Cl"
] |
mp-510528 | mp-510528 | GdCuSe2 | # generated using pymatgen
data_GdCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37663000
_cell_length_b 6.67472500
_cell_length_c 7.10932758
_cell_angle_alpha 83.46493920
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67472500
_cell_length_b 7.37663000
_cell_length_c 7.10932758
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.53506080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6578797132767593,
5.653064051478174,
0.3308787386500002
],
[
4.803163787995338,
4.941636942843472,
4.019193738649999
],
[
5.207724287571305,
1.4100699447362566,
7.04575126135
],
[
1.0624402128527264,
2.1214970533709594,
3.35743626135
],
[
3.402... | [
[
6.674725,
0,
4.087090303219408e-16
],
[
-0.8091209991519345,
7.063133996214431,
4.3532076324684997e-16
],
[
0,
0,
7.37663
]
] | [
64,
64,
64,
64,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.47298 | 0.6083 | 0 | 14 | 14 | [
"Cu",
"Gd",
"Se"
] |
mp-1211279 | mp-1211279 | La2Fe2S2O3 | # generated using pymatgen
data_La2Fe2S2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53208566
_cell_length_b 9.53208566
_cell_length_c 9.53208566
_cell_angle_alpha 155.48300788
_cell_angle_beta 155.48300788
_cell_angle_gamma 34.94757755
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La2Fe2S2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04775400
_cell_length_b 4.04775400
_cell_length_c 18.18444399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6851588499702426,
0.7183054760459167,
3.1533951021844944
],
[
3.083570969834063,
3.2327480167616955,
4.65983143183256
],
[
1.977731860821047,
6.530213658054676e-18,
-0.42971478148062053
],
[
3.8620967707231997,
1.9755267464038062,
8.242941315527908
]... | [
[
3.955463721642094,
0,
-0.8594295629612411
],
[
-0.18673390183778854,
3.9510534928076124,
-0.8594295630217034
],
[
0,
0,
9.53208566
]
] | [
57,
57,
26,
26,
16,
16,
8,
8,
8
] | [
1,
1,
1
] | -2.420871 | 0 | 0.068285 | 139 | 139 | [
"Fe",
"La",
"O",
"S"
] |
mp-1061769 | mp-1061769 | CrSe2 | # generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45126827
_cell_length_b 3.45126827
_cell_length_c 11.79288796
_cell_angle_alpha 85.93143063
_cell_angle_beta 85.93143063
_cell_angle_gamma 60.15176127
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97319601
_cell_length_b 3.45918200
_cell_length_c 11.79288796
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.70290714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.534996999118154,
2.0540940930868854,
10.630860453156167
],
[
1.612207344511763,
0.9368114270023513,
1.6517643347798352
]
] | [
[
3.442570570278783,
0,
0.24486841396800044
],
[
1.7046337733511334,
2.990905520089236,
0.24486841396800044
],
[
0,
0,
11.79288796
]
] | [
24,
34,
34
] | [
1,
1,
1
] | -0.753172 | 0 | 0.015385 | 12 | 12 | [
"Cr",
"Se"
] |
mp-30734 | mp-30734 | Ho5Rh3 | # generated using pymatgen
data_Ho5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21597023
_cell_length_b 8.21597023
_cell_length_c 6.29173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000184
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21597023
_cell_length_b 8.21597023
_cell_length_c 6.29173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5729347500000026,
7.115238803992601,
2.0656676796960265
],
[
4.7188042500000025,
7.115238803992601,
-2.0656672226976336
],
[
4.718804250000001,
1.7686989466576775,
-1.021158775101483
],
[
1.5729347500000006,
1.7686989466576775,
1.0211588887016871
],
... | [
[
6.291739,
0,
3.8525790137102843e-16
],
[
2.7241180570356498e-15,
7.115238803992601,
-4.1079848865008035
],
[
0,
0,
8.21597023
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.736345 | 0 | 0.011706 | 193 | 193 | [
"Ho",
"Rh"
] |
mp-1208898 | mp-1208898 | SmAl3Ni | # generated using pymatgen
data_SmAl3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09130900
_cell_length_b 8.16889300
_cell_length_c 10.74108100
_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_SmAl3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09130900
_cell_length_b 8.16889300
_cell_length_c 10.74108100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0228272499999995,
5.59846912862,
5.469981427898
],
[
3.06848175,
2.57042387138,
5.271099572102
],
[
3.0684817499999997,
6.654870371380001,
0.0994409278980006
],
[
1.02282725,
1.5140226286200003,
10.641640072102
],
[
1.0228272499999995,
6.99... | [
[
4.091309,
0,
2.505204235586379e-16
],
[
-5.002004332513611e-16,
8.168893,
5.002004332513611e-16
],
[
0,
0,
10.741081
]
] | [
62,
62,
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.58564 | 0 | 0 | 62 | 62 | [
"Al",
"Ni",
"Sm"
] |
mp-13008 | mp-13008 | NdCrGe3 | # generated using pymatgen
data_NdCrGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16528214
_cell_length_b 6.16528214
_cell_length_c 5.75008500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000155
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCrGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16528214
_cell_length_b 6.16528214
_cell_length_c 5.75008500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4375212500000014,
3.5595272475633486,
9.629447869327742e-8
],
[
4.312563750000002,
1.7797636237816743,
3.08264111814724
],
[
2.8750425,
0,
1.7604557975188022e-16
],
[
0,
0,
0
],
[
4.3125637500000025,
4.3121821650061225,
1.30363669459447... | [
[
5.750085,
0,
3.5209115950376045e-16
],
[
2.0441841904497947e-15,
5.339290871345022,
-3.082640925558282
],
[
0,
0,
6.16528214
]
] | [
60,
60,
24,
24,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.393658 | 0 | 0.035463 | 194 | 194 | [
"Nd",
"Cr",
"Ge"
] |
mp-1219805 | mp-1219805 | PrMnNi4 | # generated using pymatgen
data_PrMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04464859
_cell_length_b 5.04464859
_cell_length_c 3.97786700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000771
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04464859
_cell_length_b 5.04464859
_cell_length_c 3.97786700
_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
],
[
3.977867000000001,
2.9125289951260203,
3.9192414489640414e-7
],
[
5.575408672728322e-16,
1.4562644975630101,
2.522324490962073
],
[
1.9889335000000008,
2.1773804639952563,
1.273309954303684
],
[
1.9889335,
0.014028195905024804,
... | [
[
3.977867,
0,
2.435741044491942e-16
],
[
1.6726226018184964e-15,
4.36879349268903,
-2.5223237071137827
],
[
0,
0,
5.04464859
]
] | [
59,
25,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.201055 | 0 | 0.028436 | 187 | 187 | [
"Mn",
"Ni",
"Pr"
] |
mp-1104707 | mp-1104707 | Na(GeP)3 | # generated using pymatgen
data_Na(GeP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66602200
_cell_length_b 8.43369900
_cell_length_c 10.40919000
_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_Na(GeP)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66602200
_cell_length_b 8.43369900
_cell_length_c 10.40919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-3.2512721601107994e-16,
5.309730384915,
5.226266933580001
],
[
-1.912879082550318e-16,
3.1239686150850003,
0.021671933580000195
],
[
-1.5109583554852458e-16,
2.4675822556140004,
7.48423883757
],
[
-3.653192887175872e-16,
5.966116744386,
2.27964383757000... | [
[
3.666022,
0,
2.244791053951889e-16
],
[
-5.164151242661118e-16,
8.433699,
5.164151242661118e-16
],
[
0,
0,
10.40919
]
] | [
11,
11,
32,
32,
32,
32,
32,
32,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.169844 | 1.2305 | 0 | 26 | 26 | [
"Ge",
"Na",
"P"
] |
mp-1215190 | mp-1215190 | ZrTiS6 | # generated using pymatgen
data_ZrTiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54511200
_cell_length_b 5.12676212
_cell_length_c 9.16939059
_cell_angle_alpha 83.63159616
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12676212
_cell_length_b 3.54511200
_cell_length_c 9.16939059
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.36840384
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.658834,
1.4124912360240378,
5.780513934011097
],
[
0.8862779999999998,
3.6739272865485844,
2.7801962858751192
],
[
0.8862779999999999,
2.643310656073725,
7.250490980441854
],
[
2.658834,
2.497416815524883,
1.439140437629244
],
[
0.886278,
0... | [
[
3.545112,
0,
2.170755031709436e-16
],
[
-3.1198649305625167e-16,
5.095126093065671,
-0.5686650427345181
],
[
0,
0,
9.16939059
]
] | [
40,
22,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.439907 | 0.5749 | 0.019042 | 6 | 6 | [
"S",
"Ti",
"Zr"
] |
mp-1228095 | mp-1228095 | Ba3Mo2(NO3)2 | # generated using pymatgen
data_Ba3Mo2(NO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02701056
_cell_length_b 8.02701056
_cell_length_c 8.02701024
_cell_angle_alpha 44.61874328
_cell_angle_beta 44.61874328
_cell_angle_gamma 44.61873852
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3Mo2(NO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09422625
_cell_length_b 6.09422625
_cell_length_c 21.64433616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.6088904864588423,
1.033466993050254,
4.105957211719967
],
[
6.373578077436721,
4.0940527811543195,
8.547880495140495
],
[
0,
0,
0
],
[
4.737834566728933,
3.0433368115836394,
4.507367223164091
],
[
3.2446339971666296,
2.0841829626209325,
... | [
[
5.638059372733249,
0,
2.3134137334302314
],
[
2.344409191162314,
5.127519774204572,
2.313413733430232
],
[
0,
0,
8.02701024
]
] | [
56,
56,
56,
42,
42,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.163977 | 3.1924 | 0.02669 | 166 | 166 | [
"Ba",
"Mo",
"N",
"O"
] |
mp-1103319 | mp-1103319 | DyAlPt | # generated using pymatgen
data_DyAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43667200
_cell_length_b 6.89088800
_cell_length_c 7.74176000
_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_DyAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43667200
_cell_length_b 6.89088800
_cell_length_c 7.74176000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1091679999999997,
3.228959862592,
1.4014753292800002
],
[
3.3275039999999994,
3.661928137408,
6.340284670720001
],
[
3.327504,
0.21648413740800002,
5.27235532928
],
[
1.1091679999999995,
6.674403862592,
2.4694046707200004
],
[
1.109167999999999... | [
[
4.436672,
0,
2.716678081833343e-16
],
[
-4.2194519662414535e-16,
6.890888,
4.2194519662414535e-16
],
[
0,
0,
7.74176
]
] | [
66,
66,
66,
66,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.151901 | 0 | 0 | 62 | 62 | [
"Al",
"Dy",
"Pt"
] |
mp-1275487 | mp-1275487 | Ca2FeWO6 | # generated using pymatgen
data_Ca2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50653635
_cell_length_b 5.65190103
_cell_length_c 7.92046041
_cell_angle_alpha 90.00542876
_cell_angle_beta 89.86111227
_cell_angle_gamma 89.99005863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2FeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50653635
_cell_length_b 5.65190103
_cell_length_c 9.63556898
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.71450038
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.438123850861494,
0.31789681910847695,
2.019444269669331
],
[
2.8218833620740384,
3.1435929432307006,
1.9609385836260953
],
[
0.06947189304231557,
5.33400975211963,
5.913836867382023
],
[
2.6856738401164097,
2.508336235601083,
5.97235829876734
],
[
... | [
[
5.506520171777764,
0,
0.013348096340212477
],
[
0.0009819603011650003,
5.651900919327187,
-0.0005355161313894385
],
[
0,
0,
7.92046041
]
] | [
20,
20,
20,
20,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.672511 | 2.5066 | 0 | 14 | 14 | [
"Ca",
"Fe",
"O",
"W"
] |
mp-868632 | mp-868632 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80692721
_cell_length_b 8.29714454
_cell_length_c 5.56779455
_cell_angle_alpha 75.80287215
_cell_angle_beta 109.85756754
_cell_angle_gamma 103.36630439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39191417
_cell_length_b 3.80692721
_cell_length_c 4.39268150
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.41730427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3060324072034146,
2.9653853085298523,
5.591723736541151
],
[
-0.6582528323408966,
2.1836277947862364,
1.3331478915362072
],
[
1.4829858805446736,
0.39039216978108693,
2.1293365892935183
],
[
0.16493126081060236,
4.758656977023204,
4.795537442602357
]... | [
[
3.7068063483205083,
0,
-0.8673416156792916
],
[
-2.058938217587934,
5.149069743083262,
-0.4981870612832076
],
[
0,
0,
8.290426837721576
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.360411 | 2.0871 | 0.026666 | 12 | 12 | [
"F",
"Mn",
"O"
] |
mp-16528 | mp-16528 | Al6Re | # generated using pymatgen
data_Al6Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05882284
_cell_length_b 5.05882284
_cell_length_c 9.03369300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 98.11953343
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_Al6Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62980400
_cell_length_b 7.64280400
_cell_length_c 9.03369300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.1629545128102818,
3.3794983386226978,
4.5168465
],
[
1.1629545128102818,
3.3794983386226978,
3.097635599229763e-16
],
[
3.181366536830254,
1.6286126543644581,
4.5168465
],
[
3.181366536830254,
1.6286126543644581,
9.033693
],
[
3.783890601273758... | [
[
5.05882284,
0,
3.097635599229762e-16
],
[
-0.7145017903594645,
5.008110992987155,
3.097635599229762e-16
],
[
0,
0,
9.033693
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75
] | [
1,
1,
1
] | -0.205807 | 0 | 0.006465 | 63 | 63 | [
"Al",
"Re"
] |
mp-7991 | mp-7991 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51159965
_cell_length_b 2.51159965
_cell_length_c 8.26779600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999078
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
... | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51159965
_cell_length_b 2.51159965
_cell_length_c 8.26779600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
... | [
[
1.255800000008575,
0.7250363333316161,
6.200847000000001
],
[
7.582231139237006e-16,
1.4500726666632322,
2.0669490000000006
],
[
0,
0,
6.200847
],
[
0,
0,
2.066949
]
] | [
[
2.51160000001715,
0,
7.114783747714914e-16
],
[
-1.2558000000085743,
2.175108999994848,
1.5379112360560562e-16
],
[
0,
0,
8.267796
]
] | [
5,
5,
7,
7
] | [
1,
1,
1
] | -1.461117 | 4.2704 | 0.000263 | 194 | 194 | [
"B",
"N"
] |
mp-6059 | mp-6059 | Cs2KYF6 | # generated using pymatgen
data_Cs2KYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80326809
_cell_length_b 6.80326809
_cell_length_c 6.80326809
_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_Cs2KYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62127400
_cell_length_b 9.62127400
_cell_length_c 9.62127400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9639343315653477,
1.3887112836549285,
3.401634045000001
],
[
5.8918029946960395,
4.166133850964776,
10.204902135
],
[
3.9278686631306936,
2.777422567309852,
6.80326809
],
[
0,
0,
0
],
[
2.8602700326231085,
4.287235029744621,
4.954133019... | [
[
5.891802994696039,
0,
3.4016340449999998
],
[
1.9639343315653475,
5.554845134619701,
3.4016340449999993
],
[
0,
0,
6.80326809
]
] | [
55,
55,
19,
39,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.590208 | 6.6035 | 0 | 225 | 225 | [
"Cs",
"F",
"K",
"Y"
] |
mp-1104954 | mp-1104954 | Ho(Al2Cu)4 | # generated using pymatgen
data_Ho(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71608229
_cell_length_b 6.71608229
_cell_length_c 6.71608229
_cell_angle_alpha 98.29279393
_cell_angle_beta 98.29279393
_cell_angle_gamma 135.36006749
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78636199
_cell_length_b 8.78636199
_cell_length_c 5.10124800
_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
],
[
5.539611854275547,
2.160634041809477,
6.654673073301056
],
[
6.258011619059851,
4.052262106202338,
4.904770644062515
],
[
3.1800871597087244,
4.052262106202338,
5.686000787869501
],
[
3.8984869243720093,
2.160634041809477,
3.... | [
[
4.719049389254664,
0,
1.9373445709127923
],
[
2.35952469482607,
6.212896148011815,
0.9686722855379861
],
[
0,
0,
6.71608229
]
] | [
67,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.302735 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Ho"
] |
mp-1186502 | mp-1186502 | Pm3Er | # generated using pymatgen
data_Pm3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29806268
_cell_length_b 6.29806268
_cell_length_c 6.29806268
_cell_angle_alpha 132.15082165
_cell_angle_beta 132.15082165
_cell_angle_gamma 69.99092455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10815600
_cell_length_b 5.10815600
_cell_length_c 10.31871400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.272187486181328,
1.1444809160931202,
1.0775008512168713
],
[
0.47803598812967896,
3.4334427482793615,
1.0775008511290682
],
[
1.875111737155504,
2.2889618321862404,
-2.071530488827031
],
[
0,
0,
0
]
] | [
[
4.669263235207153,
0,
-2.071530488739228
],
[
-0.9190397608961455,
4.577923664372482,
-2.071530488914834
],
[
0,
0,
6.298062680000001
]
] | [
61,
61,
61,
68
] | [
1,
1,
1
] | 0.017926 | 0 | 0.017926 | 139 | 139 | [
"Er",
"Pm"
] |
mp-1094661 | mp-1094661 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30541302
_cell_length_b 5.30541302
_cell_length_c 5.62950499
_cell_angle_alpha 64.10259180
_cell_angle_beta 64.10259180
_cell_angle_gamma 59.47824547
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21330600
_cell_length_b 5.26351800
_cell_length_c 5.62950499
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.19941946
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
3.4690794446669218,
4.4202836827063743e-16,
5.62950499
],
[
0.015082610834334159,
1.313615611013046,
2.063682287986697
],
[
2.646841611765119,
2.667821978248616,
1.2486246965291823
],
[
-1.7609204745587914,
2.672930162675638,
-1.5385494399311233
],
[... | [
[
5.263518001861569,
0,
3.2229752366171215e-16
],
[
-2.6317590009307845,
3.9814375892616622,
-2.3171980054841215
],
[
0,
0,
5.62950499
]
] | [
12,
12,
12,
31,
31,
31
] | [
1,
1,
1
] | -0.089234 | 0 | 0.059084 | 5 | 5 | [
"Ga",
"Mg"
] |
mp-753162 | mp-753162 | Li2BiO3 | # generated using pymatgen
data_Li2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44275761
_cell_length_b 5.44275761
_cell_length_c 3.46387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.84316641
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44114400
_cell_length_b 9.93834400
_cell_length_c 3.46387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.731935,
1.3967708545993152,
3.125678708402437
],
[
1.7319350000000007,
2.657940013632358,
0.505151799381816
],
[
0,
0,
0
],
[
1.731935000000001,
3.4564828814436406,
2.2921223904744825
],
[
1.7319349999999998,
0.5982279867880332,
1.33870... | [
[
3.46387,
0,
2.1210086540812713e-16
],
[
1.55237391133107e-15,
4.054710868231673,
-1.8119271022157462
],
[
0,
0,
5.442757609999999
]
] | [
3,
3,
83,
8,
8,
8
] | [
1,
1,
1
] | -1.851862 | 0 | 0.018634 | 65 | 65 | [
"Bi",
"Li",
"O"
] |
mp-1184166 | mp-1184166 | ErInPt2 | # generated using pymatgen
data_ErInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78283208
_cell_length_b 4.78283208
_cell_length_c 4.78283208
_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_ErInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76394599
_cell_length_b 6.76394599
_cell_length_c 6.76394599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.761369388876777,
1.9525830202357226,
4.7828320799999995
],
[
0,
0,
0
],
[
4.142054083315165,
2.9288745303535832,
7.17424812
],
[
1.3806846944383886,
0.9762915101178611,
2.391416039999999
]
] | [
[
4.142054083315166,
0,
2.39141604
],
[
1.380684694438388,
3.9051660404714443,
2.39141604
],
[
0,
0,
4.7828320799999995
]
] | [
68,
49,
78,
78
] | [
1,
1,
1
] | -0.923479 | 0 | 0.014655 | 225 | 225 | [
"Er",
"In",
"Pt"
] |
mp-1104988 | mp-1104988 | Ba2Bi2Se3O2 | # generated using pymatgen
data_Ba2Bi2Se3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23061400
_cell_length_b 10.11462153
_cell_length_c 11.90168497
_cell_angle_alpha 99.78390741
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2Bi2Se3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11462153
_cell_length_b 4.23061400
_cell_length_c 14.24929186
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.60373485
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.0771257086499997,
7.028570515395537,
5.90220826040066
],
[
4.192432708649999,
7.922696130887662,
9.372111438074747
],
[
2.15348829135,
2.938940582126596,
4.280671538582944
],
[
0.038181291349999875,
2.0448149666344704,
0.8107683609088585
],
[
2... | [
[
4.230614,
0,
2.59050394676399e-16
],
[
-6.103340280523101e-16,
9.967511097522133,
-1.7188051710163956
],
[
0,
0,
11.90168497
]
] | [
56,
56,
56,
56,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.823239 | 1.9441 | 0 | 14 | 14 | [
"Ba",
"Bi",
"O",
"Se"
] |
mp-603930 | mp-603930 | MgSiO3 | # generated using pymatgen
data_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75970391
_cell_length_b 6.75970391
_cell_length_c 5.36694933
_cell_angle_alpha 72.92769901
_cell_angle_beta 72.92769901
_cell_angle_gamma 81.85455495
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21447601
_cell_length_b 8.85657201
_cell_length_c 5.36694933
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.86533548
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.313072964867817,
1.6840456463088738,
6.426553728039293
],
[
5.449993043436366,
5.799468636466494,
2.724570168375247
],
[
2.599223645075928,
4.765864142844824,
2.8665280161471176
],
[
1.4623035665073796,
0.6504411526872044,
6.568511575811164
],
[
... | [
[
5.130454995659567,
0,
1.5756194490736788
],
[
1.7818416142841782,
6.449909789153698,
0.9577583851127317
],
[
0,
0,
6.759703910000001
]
] | [
12,
12,
12,
12,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.227665 | 4.5426 | 0.007715 | 15 | 15 | [
"Mg",
"Si",
"O"
] |
mp-759983 | mp-759983 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90121700
_cell_length_b 5.29786600
_cell_length_c 9.09324561
_cell_angle_alpha 69.99318840
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29786600
_cell_length_b 7.90121700
_cell_length_c 9.09324561
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.00681160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
3.0195564356210025,
2.5634313373950004,
3.212991527564253
],
[
0.45333353949265687,
1.3871771626049998,
8.279699581416791
],
[
4.679112252764034,
6.514039837395,
-0.7733611988676228
],
[
2.112889356635688,
5.3377856626049995,
4.2933468549849145
],
[
... | [
[
5.132445792256691,
0,
-1.3135388625779536
],
[
-4.838100054209326e-16,
7.901217,
4.838100054209326e-16
],
[
0,
0,
8.819877245127122
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.669065 | 3.4799 | 0.045012 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-1227503 | mp-1227503 | Ca(InS2)2 | # generated using pymatgen
data_Ca(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89061817
_cell_length_b 7.89061817
_cell_length_c 7.89061817
_cell_angle_alpha 120.55443886
_cell_angle_beta 118.92350551
_cell_angle_gamma 90.45846851
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82440000
_cell_length_b 8.01865800
_cell_length_c 11.11428400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.560557889124819,
3.2514353018587054,
3.8477995904993945
],
[
7.958047158671484,
3.2514353018587054,
5.787483974790555
],
[
4.586683212777277,
0.7414768148476706,
7.747348392067512
],
[
4.53443256547236,
5.761393788869741,
7.838868958634807
],
[
... | [
[
6.7949785390933295,
0,
3.879368768582321
],
[
2.326137239156309,
6.502870603717411,
3.816230412416468
],
[
0,
0,
7.890618169703531
]
] | [
20,
20,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.245216 | 0.8012 | 0.036772 | 74 | 74 | [
"Ca",
"In",
"S"
] |
mp-985704 | mp-985704 | Ce2ReC2 | # generated using pymatgen
data_Ce2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26653200
_cell_length_b 6.59149200
_cell_length_c 9.96981100
_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_Ce2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26653200
_cell_length_b 6.59149200
_cell_length_c 9.96981100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3166329999999995,
6.436611712476,
7.745426528168001
],
[
3.949899,
3.450626287524,
2.7605210281680006
],
[
1.3166329999999997,
3.1408657124759998,
7.209289971832
],
[
3.949899,
0.154880287524,
2.2243844718320003
],
[
1.3166329999999997,
2.0... | [
[
5.266532,
0,
3.224820778203554e-16
],
[
-4.0361247897026925e-16,
6.591492,
4.0361247897026925e-16
],
[
0,
0,
9.969811
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.29542 | 0 | 0 | 62 | 62 | [
"C",
"Ce",
"Re"
] |
mp-1063914 | mp-1063914 | VFeCoGe | # generated using pymatgen
data_VFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07156893
_cell_length_b 4.07156893
_cell_length_c 4.07156893
_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_VFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75806800
_cell_length_b 5.75806800
_cell_length_c 5.75806800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3507214177596154,
1.6622110551782798,
4.07156893
],
[
3.526082126639424,
2.4933165827674197,
6.1073533950000005
],
[
1.1753607088798081,
0.8311055275891396,
2.0357844650000003
],
[
0,
0,
0
]
] | [
[
3.5260821266394244,
0,
2.0357844650000003
],
[
1.1753607088798084,
3.3244221103565597,
2.0357844650000003
],
[
0,
0,
4.07156893
]
] | [
23,
26,
27,
32
] | [
1,
1,
1
] | -0.257559 | 0 | 0 | 216 | 216 | [
"Co",
"Fe",
"Ge",
"V"
] |
mp-570683 | mp-570683 | PrInAg2 | # generated using pymatgen
data_PrInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08179400
_cell_length_b 5.08179400
_cell_length_c 5.08179400
_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_PrInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18674200
_cell_length_b 7.18674200
_cell_length_c 7.18674200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.933975133866225,
2.074633712989516,
5.0817939999999995
],
[
0,
0,
0
],
[
1.4669875669331125,
1.037316856494758,
2.540897
],
[
4.4009627007993375,
3.1119505694842737,
7.6226910000000005
]
] | [
[
4.4009627007993375,
0,
2.5408970000000006
],
[
1.4669875669331123,
4.149267425979032,
2.540897
],
[
0,
0,
5.0817939999999995
]
] | [
59,
49,
47,
47
] | [
1,
1,
1
] | -0.361794 | 0 | 0 | 225 | 225 | [
"Pr",
"In",
"Ag"
] |
mp-1222323 | mp-1222323 | LiNd(WO4)2 | # generated using pymatgen
data_LiNd(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84624155
_cell_length_b 6.84624155
_cell_length_c 6.84624155
_cell_angle_alpha 134.04463080
_cell_angle_beta 134.04463080
_cell_angle_gamma 67.01830738
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiNd(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34517000
_cell_length_b 5.34517000
_cell_length_c 11.41676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.469612610409722,
1.210220055800765,
1.3365129549934203
],
[
2.0181572355551376,
2.42044011160153,
-2.08660781996985
],
[
0.5667018607005545,
3.6306601674022954,
1.3365129550668793
],
[
1.8434207262049644,
1.6869354175411329,
... | [
[
4.9210679852643056,
0,
-2.0866078200433096
],
[
-0.8847535141540293,
4.840880223203061,
-2.086607819896391
],
[
0,
0,
6.84624155
]
] | [
3,
60,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.576889 | 4.2202 | 0.065192 | 82 | 82 | [
"Li",
"Nd",
"O",
"W"
] |
mp-865013 | mp-865013 | EuAgAu2 | # generated using pymatgen
data_EuAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04883576
_cell_length_b 5.04883576
_cell_length_c 5.04883576
_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_EuAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14013201
_cell_length_b 7.14013201
_cell_length_c 7.14013201
_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
],
[
2.9149466851302086,
2.0611785678528185,
5.048835759999999
],
[
1.4574733425651043,
1.0305892839264097,
2.5244178800000006
],
[
4.372420027695313,
3.0917678517792275,
7.57325364
]
] | [
[
4.372420027695313,
0,
2.5244178800000006
],
[
1.4574733425651043,
4.122357135705637,
2.52441788
],
[
0,
0,
5.048835759999999
]
] | [
63,
47,
79,
79
] | [
1,
1,
1
] | -0.479388 | 0 | 0.077422 | 225 | 225 | [
"Ag",
"Au",
"Eu"
] |
mp-1095287 | mp-1095287 | ScTlP2S7 | # generated using pymatgen
data_ScTlP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66778234
_cell_length_b 6.66778234
_cell_length_c 6.54321906
_cell_angle_alpha 84.05487164
_cell_angle_beta 84.05487164
_cell_angle_gamma 98.01097102
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScTlP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74795400
_cell_length_b 10.06531600
_cell_length_c 6.54321906
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.08464180
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.35232470743653244,
2.9193152033891034,
3.284471119589005
],
[
2.579315866499176,
5.590452528404015,
-0.1500769593598824
],
[
0.3446595903762079,
1.9280130465708984,
0.36290391351339935
],
[
5.22217552160167,
5.870573639776555,
3.25684628791684
],
... | [
[
6.508026652204848,
0,
-0.6777202677643972
],
[
-0.7911240166354158,
6.5551473421603905,
-0.9292402522954335
],
[
0,
0,
6.66778234
]
] | [
21,
81,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.982618 | 2.1363 | 0 | 5 | 5 | [
"P",
"S",
"Sc",
"Tl"
] |
mp-571436 | mp-571436 | SnI4 | # generated using pymatgen
data_SnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68642800
_cell_length_b 6.68642800
_cell_length_c 6.68642800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68642800
_cell_length_b 6.68642800
_cell_length_c 6.68642800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
0,
0,
0
],
[
1.5639755684839998,
5.122452431516001,
5.122452431516001
],
[
5.122452431516001,
1.563975568484,
5.122452431516001
],
[
5.122452431516001,
5.122452431516001,
1.5639755684840007
],
[
1.563975568484,
1.563975568484,
1.563975568... | [
[
6.686428,
0,
4.0942563239646193e-16
],
[
-4.0942563239646193e-16,
6.686428,
4.0942563239646193e-16
],
[
0,
0,
6.686428
]
] | [
50,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.658002 | 1.7788 | 0.01935 | 215 | 215 | [
"I",
"Sn"
] |
mp-865511 | mp-865511 | VCl4 | # generated using pymatgen
data_VCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38220500
_cell_length_b 9.48743000
_cell_length_c 11.69914727
_cell_angle_alpha 62.87898237
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48743000
_cell_length_b 6.38220500
_cell_length_c 11.69914727
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.12101763
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0296347504449999,
7.1518416030720875,
4.047364526500669
],
[
1.0296347504449996,
6.066248661687555,
7.495585493067571
],
[
5.352570249555002,
1.6602185734343413,
3.6479354865448235
],
[
5.352570249555001,
2.7458115148188735,
0.19971451997792278
],
... | [
[
6.382205,
0,
3.9079734623761167e-16
],
[
-5.395830644526229e-16,
8.812060176506428,
-3.515526056016296
],
[
0,
0,
11.210826069061788
]
] | [
23,
23,
23,
23,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.583474 | 0.1143 | 0.054696 | 13 | 13 | [
"Cl",
"V"
] |
mp-1205534 | mp-1205534 | Ce2Si2Sn | # generated using pymatgen
data_Ce2Si2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25466100
_cell_length_b 7.25466100
_cell_length_c 4.38745600
_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_Ce2Si2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25466100
_cell_length_b 7.25466100
_cell_length_c 4.38745600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1937279999999997,
4.918710940627001,
1.2913804406270006
],
[
2.1937279999999997,
2.3359500593730003,
5.9632805593730005
],
[
2.193728,
1.2913804406270002,
2.3359500593730003
],
[
2.1937279999999997,
5.9632805593730005,
4.918710940627001
],
[
-5... | [
[
4.387456,
0,
2.686541973399925e-16
],
[
-4.442198686274568e-16,
7.254661,
4.442198686274568e-16
],
[
0,
0,
7.254661
]
] | [
58,
58,
58,
58,
14,
14,
14,
14,
50,
50
] | [
1,
1,
1
] | -0.610234 | 0 | 0 | 127 | 127 | [
"Ce",
"Si",
"Sn"
] |
mp-863740 | mp-863740 | Pm2IrRu | # generated using pymatgen
data_Pm2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96381748
_cell_length_b 4.96381748
_cell_length_c 4.96381748
_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_Pm2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01989800
_cell_length_b 7.01989800
_cell_length_c 7.01989800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.298792037429255,
3.0397050005769604,
7.44572622
],
[
1.4329306791430847,
1.0132350001923192,
2.4819087399999997
],
[
2.8658613582861707,
2.0264700003846396,
4.9638174799999994
],
[
0,
0,
0
]
] | [
[
4.298792037429255,
0,
2.4819087399999997
],
[
1.432930679143085,
4.05294000076928,
2.48190874
],
[
0,
0,
4.96381748
]
] | [
61,
61,
77,
44
] | [
1,
1,
1
] | -0.383097 | 0 | 0 | 225 | 225 | [
"Pm",
"Ir",
"Ru"
] |
mp-1228816 | mp-1228816 | AlVFe2 | # generated using pymatgen
data_AlVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87389500
_cell_length_b 2.87389500
_cell_length_c 5.69262400
_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_AlVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87389500
_cell_length_b 2.87389500
_cell_length_c 5.69262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4369475,
1.4369475,
1.7597531564177913e-16
],
[
1.4369475,
1.4369475,
2.846312
],
[
0,
0,
4.217830207696
],
[
0,
0,
1.474793792304
]
] | [
[
2.873895,
0,
1.7597531564177913e-16
],
[
-1.7597531564177913e-16,
2.873895,
1.7597531564177913e-16
],
[
0,
0,
5.692624
]
] | [
13,
23,
26,
26
] | [
1,
1,
1
] | -0.381287 | 0 | 0.047469 | 123 | 123 | [
"Al",
"Fe",
"V"
] |
mp-504498 | mp-504498 | K2CdPb | # generated using pymatgen
data_K2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08519618
_cell_length_b 7.08519618
_cell_length_c 6.65877400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.96515239
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72756000
_cell_length_b 11.16376800
_cell_length_c 6.65877400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6646934999999998,
2.208630149508177,
6.3864801276836864
],
[
4.9940805,
0.14505138747715574,
4.77322486658109
],
[
1.6646934999999996,
6.613569056490066,
0.6422763861538058
],
[
4.9940805,
4.656420443622815,
-0.8877743948302804
],
[
6.658774,
... | [
[
6.658774,
0,
4.0773231326728087e-16
],
[
-4.2101990279148007e-16,
6.8757768049467085,
-1.7098825215912983
],
[
0,
0,
7.08519618
]
] | [
19,
19,
19,
19,
48,
48,
82,
82
] | [
1,
1,
1
] | -0.177524 | 0.0295 | 0 | 40 | 40 | [
"Cd",
"K",
"Pb"
] |
mp-1222476 | mp-1222476 | Li6Ni2N3 | # generated using pymatgen
data_Li6Ni2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48078269
_cell_length_b 6.48078269
_cell_length_c 3.52330700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.19760776
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li6Ni2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46141600
_cell_length_b 11.23620400
_cell_length_c 3.52330700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7616535000000006,
1.8724182067041402,
3.307100963318136
],
[
1.7616535000000013,
3.6847959363330545,
-0.022012511327524322
],
[
1.7616535000000006,
1.4661101438174013,
0.7876225311736411
],
[
1.7616535000000015,
4.062094797729672,
-2.3359209498192883
... | [
[
3.523307,
0,
2.1574033199817318e-16
],
[
2.1445012706303084e-15,
5.6013132825104,
-3.2210535929466593
],
[
0,
0,
6.48078269
]
] | [
3,
3,
3,
3,
3,
3,
28,
28,
7,
7,
7
] | [
1,
1,
1
] | -0.436533 | 0 | 0.027915 | 38 | 38 | [
"Li",
"N",
"Ni"
] |
mp-28 | mp-28 | Ce | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33785231
_cell_length_b 3.33785231
_cell_length_c 3.33785231
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_... | # generated using pymatgen
data_Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72043601
_cell_length_b 4.72043601
_cell_length_c 4.72043601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce
_... | [
[
0,
0,
0
]
] | [
[
2.890664894540571,
0,
1.6689261550000003
],
[
0.9635549648468571,
2.725344998756712,
1.6689261550000003
],
[
0,
0,
3.3378523099999997
]
] | [
58
] | [
1,
1,
1
] | 0.00156 | 0 | 0.00156 | 225 | 225 | [
"Ce"
] |
mp-973292 | mp-973292 | MnBe3 | # generated using pymatgen
data_MnBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25953900
_cell_length_b 3.25953900
_cell_length_c 3.25953900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnBe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25953900
_cell_length_b 3.25953900
_cell_length_c 3.25953900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.6297695,
1.6297695,
1.6297695000000003
],
[
1.6297695,
0,
9.979460007614911e-17
],
[
-9.979460007614911e-17,
1.6297695,
9.979460007614911e-17
],
[
0,
0,
1.6297695
]
] | [
[
3.259539,
0,
1.9958920015229823e-16
],
[
-1.9958920015229823e-16,
3.259539,
1.9958920015229823e-16
],
[
0,
0,
3.259539
]
] | [
25,
4,
4,
4
] | [
1,
1,
1
] | -0.17889 | 0 | 0.010524 | 221 | 221 | [
"Be",
"Mn"
] |
mp-1783 | mp-1783 | MnS | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91235818
_cell_length_b 3.91235818
_cell_length_c 3.91235818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS... | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53291000
_cell_length_b 5.53291000
_cell_length_c 5.53291000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS... | [
[
3.3882015725838515,
2.3958203080009657,
5.86853727
],
[
0,
0,
0
]
] | [
[
3.388201572583852,
0,
1.9561790900000007
],
[
1.1294005241946172,
3.1944270773346206,
1.9561790900000002
],
[
0,
0,
3.91235818
]
] | [
25,
16
] | [
1,
1,
1
] | -0.723341 | 0 | 0.011914 | 216 | 216 | [
"Mn",
"S"
] |
mp-19937 | mp-19937 | NpSi | # generated using pymatgen
data_NpSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41747362
_cell_length_b 6.41747362
_cell_length_c 6.37602200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.03479043
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NpSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28072000
_cell_length_b 12.10005400
_cell_length_c 6.37602200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
1.0992095047029846,
1.5940055,
3.10706945646227
],
[
2.9364084245017015,
4.7820165,
1.88269562747481
],
[
1.7915197604580488,
4.7820165,
5.063981256122676
],
[
2.2440981687466373,
1.5940055,
-0.0742161721855965
],
[
0.38808519816196885,
3.566... | [
[
4.035617929204684,
0,
-1.4277085360629205
],
[
1.0253425393036525e-15,
6.376022,
3.9041874667965523e-16
],
[
0,
0,
6.41747362
]
] | [
93,
93,
93,
93,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.133219 | 0 | 0.034404 | 63 | 63 | [
"Np",
"Si"
] |
mp-1307846 | mp-1307846 | Li2VOF4 | # generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69375419
_cell_length_b 10.22384766
_cell_length_c 5.32803450
_cell_angle_alpha 90.14351280
_cell_angle_beta 110.28502402
_cell_angle_gamma 89.64704016
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2VOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69375419
_cell_length_b 9.99517519
_cell_length_c 10.22384766
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35295984
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.71596344969939,
1.3545860155346594,
0.8454705326704869
],
[
1.8720969621147707,
3.64329604266011,
5.941863238841736
],
[
3.6978186997493783,
1.8243192316887489,
7.706745699662475
],
[
1.862611202290004,
3.171938610665841,
2.5824134829224694
],
[
... | [
[
3.6936841022779983,
0,
0.022754531885603262
],
[
1.8465523517141837,
4.997587200549936,
0.009409040183668083
],
[
0,
0,
10.22384766
]
] | [
3,
3,
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.028568 | 2.0317 | 0.004674 | 9 | 9 | [
"F",
"Li",
"O",
"V"
] |
mp-606377 | mp-606377 | Ce2Zn4Ru | # generated using pymatgen
data_Ce2Zn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19359400
_cell_length_b 7.19359400
_cell_length_c 5.19449100
_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_Ce2Zn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19359400
_cell_length_b 7.19359400
_cell_length_c 5.19449100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.031392520189999,
7.193594,
3.596797000000001
],
[
0,
0,
0
],
[
1.16309847981,
3.596797,
2.9145953818126357e-16
],
[
-2.202402966616401e-16,
3.596797,
3.596797
],
[
1.5061946103600001,
1.3314263454900002,
4.92822334549
],
[
1.506... | [
[
5.194491,
0,
3.180708388174867e-16
],
[
-4.4048059332328024e-16,
7.193594,
4.4048059332328024e-16
],
[
0,
0,
7.193594
]
] | [
58,
58,
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
44,
44
] | [
1,
1,
1
] | -0.38108 | 0 | 0 | 129 | 129 | [
"Ce",
"Ru",
"Zn"
] |
mp-1025270 | mp-1025270 | GaPPt5 | # generated using pymatgen
data_GaPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95326800
_cell_length_b 3.95326800
_cell_length_c 6.93914700
_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_GaPPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95326800
_cell_length_b 3.95326800
_cell_length_c 6.93914700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9766339999999998,
1.976634,
2.4206785011858295e-16
],
[
0,
0,
3.4695735
],
[
-1.2103392505929148e-16,
1.976634,
2.0173279983990002
],
[
-1.2103392505929148e-16,
1.976634,
4.921819001601
],
[
1.976634,
0,
2.0173279983990002
],
[
... | [
[
3.953268,
0,
2.4206785011858295e-16
],
[
-2.4206785011858295e-16,
3.953268,
2.4206785011858295e-16
],
[
0,
0,
6.939147
]
] | [
31,
15,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.447002 | 0 | 0 | 123 | 123 | [
"Ga",
"P",
"Pt"
] |
mp-11311 | mp-11311 | TmCd2 | # generated using pymatgen
data_TmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95375193
_cell_length_b 4.95375193
_cell_length_c 3.40552700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95375193
_cell_length_b 4.95375193
_cell_length_c 3.40552700
_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
],
[
1.7027635000000012,
2.8600500356455183,
-4.3927214952097196e-8
],
[
1.7027635000000005,
1.4300250178227591,
2.4768759430363936
]
] | [
[
3.405527,
0,
2.0852838699799444e-16
],
[
1.6424847065756003e-15,
4.290075053468277,
-2.4768760308908213
],
[
0,
0,
4.95375193
]
] | [
69,
48,
48
] | [
1,
1,
1
] | -0.283033 | 0 | 0 | 191 | 191 | [
"Cd",
"Tm"
] |
mp-976311 | mp-976311 | HoErRu2 | # generated using pymatgen
data_HoErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78536211
_cell_length_b 4.78536211
_cell_length_c 4.78536211
_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_HoErRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76752400
_cell_length_b 6.76752400
_cell_length_c 6.76752400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.762830102378337,
1.9536159006580436,
4.785362110000001
],
[
0,
0,
0
],
[
1.3814150511891694,
0.9768079503290218,
2.3926810550000015
],
[
4.144245153567504,
2.9304238509870664,
7.178043165
]
] | [
[
4.144245153567503,
0,
2.3926810550000006
],
[
1.3814150511891679,
3.907231801316089,
2.3926810550000006
],
[
0,
0,
4.7853621099999994
]
] | [
67,
68,
44,
44
] | [
1,
1,
1
] | -0.371203 | 0 | 0 | 225 | 225 | [
"Er",
"Ho",
"Ru"
] |
mp-22084 | mp-22084 | Zr(MnGe)6 | # generated using pymatgen
data_Zr(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12989132
_cell_length_b 5.12989132
_cell_length_c 8.13135700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999117
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12989132
_cell_length_b 5.12989132
_cell_length_c 8.13135700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
4.0656785
],
[
1.2824730011657501,
2.2213080020640428,
6.0955904614800005
],
[
2.5649460023314994,
8.613023628417623e-17,
6.0955904614800005
],
[
3.847419003497248,
2.2213080020640428,
6.095590461480001
],
[
1.2824730011657501,
2.221308... | [
[
5.129892004662999,
0,
1.4531801346575796e-15
],
[
-2.5649460023314994,
4.4426160041280855,
3.141152492505895e-16
],
[
0,
0,
8.131357
]
] | [
40,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.315353 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Zr"
] |
mp-569981 | mp-569981 | DyAl3 | # generated using pymatgen
data_DyAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12367155
_cell_length_b 6.12367155
_cell_length_c 9.55052600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999517
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12367155
_cell_length_b 6.12367155
_cell_length_c 9.55052600
_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,
4.775263
],
[
6.615570314871353e-16,
3.5355033317843745,
2.387631500000001
],
[
3.0618359985306167,
1.7677516658921872,
7.162894500000001
],
[
0,
0,
0
],
[
3.061835998530616,
3.3576922627189423,
2.3876315000000017
],
[
1.684... | [
[
6.123671997061233,
0,
1.7346950947894052e-15
],
[
-3.0618359985306176,
5.303254997676561,
3.749667381368606e-16
],
[
0,
0,
9.550526
]
] | [
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.427252 | 0 | 0.001482 | 194 | 194 | [
"Al",
"Dy"
] |
mp-3802 | mp-3802 | Ta4AlC3 | # generated using pymatgen
data_Ta4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14190204
_cell_length_b 3.14190204
_cell_length_c 24.25619400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000094
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta4AlC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14190204
_cell_length_b 3.14190204
_cell_length_c 24.25619400
_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,
15.943790365752001
],
[
0,
0,
3.8156933657520002
],
[
0,
0,
8.312403634248
],
[
0,
0,
20.440500634248
],
[
1.5709509976797789,
0.9069889985762459,
13.466602297308002
],
[
1.7978574202124504e-16,
1.813977997152492,
1.... | [
[
3.141901995359557,
0,
8.900283983653685e-16
],
[
-1.5709509976797782,
2.720966995728738,
1.9238601382602697e-16
],
[
0,
0,
24.256194
]
] | [
73,
73,
73,
73,
73,
73,
73,
73,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.575296 | 0 | 0 | 194 | 194 | [
"Ta",
"Al",
"C"
] |
mp-20408 | mp-20408 | InGaTe2 | # generated using pymatgen
data_InGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95358973
_cell_length_b 6.95358973
_cell_length_c 6.95358973
_cell_angle_alpha 103.91398798
_cell_angle_beta 103.91398798
_cell_angle_gamma 121.26988657
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_InGaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57033800
_cell_length_b 8.57033800
_cell_length_c 6.81969600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4858634973772118,
7.510478853679841e-17,
0.836047555520704
],
[
4.457590492131636,
1.159009912928418e-16,
2.508142666562112
],
[
5.9434539899457315,
3.0300720597156614,
6.820985087328636
],
[
2.9717269951913066,
3.0300720597156614,
5.1488899762872276
... | [
[
5.943453989508848,
0,
3.344190222082816
],
[
2.9717269956281895,
6.060144119431323,
1.6720951115330476
],
[
0,
0,
6.953589729999999
]
] | [
49,
49,
31,
31,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.502595 | 0.1136 | 0.034876 | 140 | 140 | [
"In",
"Ga",
"Te"
] |
mp-1220869 | mp-1220869 | NaSrNb2O6 | # generated using pymatgen
data_NaSrNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70144668
_cell_length_b 5.70144668
_cell_length_c 4.06225300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02650522
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaSrNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06119800
_cell_length_b 8.06492800
_cell_length_c 4.06225300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0311265,
2.8507230349699477,
2.852042094142679
],
[
2.0311265,
0,
1.2437062834441833e-16
],
[
4.062253,
0,
2.8507233400000005
],
[
4.062253,
2.8507230349699477,
5.7027654341426794
],
[
4.062253,
1.2432915386875125,
1.2438668226026353
... | [
[
4.062253,
0,
2.4874125668883666e-16
],
[
-3.491128840031575e-16,
5.7014460699398954,
0.0026375082853579454
],
[
0,
0,
5.70144668
]
] | [
11,
38,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.03369 | 0 | 0 | 65 | 65 | [
"Na",
"Nb",
"O",
"Sr"
] |
mp-862770 | mp-862770 | Tc3Ir | # generated using pymatgen
data_Tc3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53963333
_cell_length_b 5.53963333
_cell_length_c 4.36353100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999202
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tc3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53963333
_cell_length_b 5.53963333
_cell_length_c 4.36353100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0908827500000002,
0.7762871763544462,
1.3445686144717819
],
[
1.0908827500000013,
3.244884427030987,
2.7698134432446966
],
[
1.0908827500000002,
0.7762871763544457,
4.195058959656572
],
[
3.2726482500000014,
4.021176400849008,
1.4252473823505976
],
... | [
[
4.363531,
0,
2.6718921360651247e-16
],
[
1.836741888592326e-15,
4.797463577203454,
-2.769817333177622
],
[
0,
0,
5.539633330000001
]
] | [
43,
43,
43,
43,
43,
43,
77,
77
] | [
1,
1,
1
] | -0.228337 | 0 | 0 | 194 | 194 | [
"Ir",
"Tc"
] |
mp-1221690 | mp-1221690 | MnCdSe4 | # generated using pymatgen
data_MnCdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58204300
_cell_length_b 6.56522900
_cell_length_c 6.59281920
_cell_angle_alpha 89.24975088
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCdSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56522900
_cell_length_b 6.58204300
_cell_length_c 6.59281920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.75024912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.2823330835974143,
3.2910215,
6.549836832311116
],
[
3.282333083597414,
6.582043,
3.253427232311116
],
[
-2.0151694729500604e-16,
3.2910215,
3.2964096
],
[
0.7311528237036582,
4.040117231787,
5.97821509486463
],
[
2.... | [
[
6.5646661671948285,
0,
-0.08596473537776894
],
[
-4.030338945900121e-16,
6.582043,
4.030338945900121e-16
],
[
0,
0,
6.5928192
]
] | [
25,
25,
48,
48,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.612927 | 0 | 0.017714 | 14 | 14 | [
"Cd",
"Mn",
"Se"
] |
mp-1227341 | mp-1227341 | Ca2ScP3Pt7 | # generated using pymatgen
data_Ca2ScP3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.05309312
_cell_length_b 14.05309312
_cell_length_c 14.05309312
_cell_angle_alpha 163.35493252
_cell_angle_beta 163.35493252
_cell_angle_gamma 23.62397519
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ca2ScP3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06824000
_cell_length_b 4.06824000
_cell_length_c 27.51102600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.625883991766786,
2.6826910970446276,
3.8972624287137947
],
[
1.3133713747183398,
1.3417842163314715,
8.978112977426246
],
[
1.969627683242563,
2.0122376566880495,
-0.5888588569299796
],
[
3.4553060269463285,
3.5300564477019054,
9.56713226229816
],
... | [
[
4.0253971169561735,
0,
-0.588858856908247
],
[
-0.08614175047104769,
4.0244753133761,
-0.5888588569517123
],
[
0,
0,
14.05309312
]
] | [
20,
20,
21,
15,
15,
15,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.040551 | 0 | 0 | 119 | 119 | [
"Ca",
"P",
"Pt",
"Sc"
] |
mp-30428 | mp-30428 | BaCu | # generated using pymatgen
data_BaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51018047
_cell_length_b 4.51018047
_cell_length_c 16.79121900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000692
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51018047
_cell_length_b 4.51018047
_cell_length_c 16.79121900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2550899991271103,
1.301976999617902,
14.690771832852002
],
[
-7.590291357756064e-16,
2.603953999235804,
2.1004471671480003
],
[
2.2550899991271103,
1.301976999617902,
10.496056667148002
],
[
-7.590291357756064e-16,
2.603953999235804,
6.295162332852001
... | [
[
4.5101799982542214,
0,
1.2776300107751594e-15
],
[
-2.255089999127111,
3.9059309988537056,
2.761689038081202e-16
],
[
0,
0,
16.791219
]
] | [
56,
56,
56,
56,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.073524 | 0 | 0 | 194 | 194 | [
"Ba",
"Cu"
] |
mp-1214461 | mp-1214461 | Ba4Li(BiO4)3 | # generated using pymatgen
data_Ba4Li(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48040181
_cell_length_b 7.48040181
_cell_length_c 7.48040181
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba4Li(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63762400
_cell_length_b 8.63762400
_cell_length_c 8.63762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-8.881784197001252e-16,
6.107722501661325,
-3.740200905
],
[
1.763147615625712,
3.0538612508306624,
1.2467336347236184
],
[
5.289442846877137,
3.0538612508306624,
-3.7402009058291448
],
[
3.204402053747073e-17,
5.550187163737598e-17,
3.740200905
],
[... | [
[
7.05259046250285,
0,
-2.493467271105526
],
[
-3.5262952312514257,
6.107722501661325,
-2.4934672694472373
],
[
0,
0,
7.48040181
]
] | [
56,
56,
56,
56,
3,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.196126 | 0.5661 | 0 | 229 | 229 | [
"Ba",
"Bi",
"Li",
"O"
] |
mp-780622 | mp-780622 | Li2Co4O7F | # generated using pymatgen
data_Li2Co4O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70340836
_cell_length_b 5.70340836
_cell_length_c 5.78573842
_cell_angle_alpha 60.45770801
_cell_angle_beta 60.45770801
_cell_angle_gamma 61.05330043
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2Co4O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82575201
_cell_length_b 5.79396800
_cell_length_c 5.78573842
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.91812150
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8699813322475024,
2.35430622208377,
-1.4466906206897712
],
[
3.3676225370980566,
0.5410645374985791,
2.895290976818766
],
[
-1.6261271538552753,
4.1606989884727765,
-0.014149455921114131
],
[
0.8274747922952125,
2.3864857889657056,
1.4175875551790778
... | [
[
4.962804039103128,
0,
-2.8105947751996516
],
[
-3.2239182147560115,
4.703927332544326,
-0.09102700492016692
],
[
0,
0,
5.784707270403181
]
] | [
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -1.574617 | 0 | 0.07734 | 8 | 8 | [
"Co",
"F",
"Li",
"O"
] |
mp-1215486 | mp-1215486 | ZnCdSe2 | # generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33435078
_cell_length_b 7.33435078
_cell_length_c 7.33434991
_cell_angle_alpha 33.47951045
_cell_angle_beta 33.47951045
_cell_angle_gamma 33.47951515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22495359
_cell_length_b 4.22495359
_cell_length_c 20.75050792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.941778669220743,
1.8009581842144782,
4.887902061570064
],
[
0.004873495886617105,
0.002983556307131572,
7.318146557197742
],
[
0.7671989068079627,
0.4696795053253283,
4.783574276711134
],
[
3.643479674789243,
2.230539845837198,
2.5548932277782184
]
] | [
[
4.0459120525241135,
0,
1.216891530302863
],
[
1.8399525448395395,
3.603328873347309,
1.216891530302863
],
[
0,
0,
7.33434991
]
] | [
30,
48,
34,
34
] | [
1,
1,
1
] | -0.877482 | 0.8883 | 0.026088 | 160 | 160 | [
"Cd",
"Se",
"Zn"
] |
mp-29794 | mp-29794 | Ba2PdF6 | # generated using pymatgen
data_Ba2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22084299
_cell_length_b 9.22084299
_cell_length_c 6.29644200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.03991112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2PdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30139200
_cell_length_b 17.33171199
_cell_length_c 6.29644200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1482210000000004,
3.911792437162325,
1.538376547560505
],
[
6.296442000000001,
4.971390320772464,
4.452755680510113
],
[
3.1482210000000004,
2.0103294014608686,
5.5293259344865735
],
[
6.296442,
0.9507315178507293,
2.6149468015369646
],
[
3.148... | [
[
6.296442,
0,
3.8554587706584796e-16
],
[
9.523498262834601e-16,
5.922121838623193,
-2.1531405079529216
],
[
0,
0,
9.22084299
]
] | [
56,
56,
56,
56,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.294562 | 1.6806 | 0 | 64 | 64 | [
"Ba",
"F",
"Pd"
] |
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