positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
-0.06578332458402916,
4.931362799602686,
-0.15091496581815692,
4.635632773718492,
0.7523094437366271,
2.856149650315882,
1.3183396050944742,
3.1091124571776385,
3.024431751537334,
3.2515098440399903,
2.574559786161675,
-0.31919706703960865,
2.319206412898878,
5.105984251220085,
-2.458014... | [
5.698537884297418,
0,
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5.683672243339314,
-2.5893488514616383,
0,
0,
7.778556988865794
] | [
39,
39,
39,
39,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | alex<agm003390691> | Y2Sn2Ru | Ibam | Ru-Sn-Y | 10 | # generated using pymatgen
data_Y2Sn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21638626
_cell_length_b 6.34687287
_cell_length_c 7.77855699
_cell_angle_alpha 114.07752660
_cell_angle_beta 113.55222481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.078435 | null | null | 0.00001 | 3,197.243821 | 72.985489 |
[
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1.151952265,
1.263337540368686,
3.7810090442173223,
3.455856795,
4.042124506529643,
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1.151952265,
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2.649958976649824,
3.455856795,
0.8046224356315079,
3.174350595666558,
1.151952265,
2.3056337535296745,
1.048016625040876,
3.45585... | [
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0,
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-2.8214693082055874e-16,
4.60780906,
2.8214693082055874e-16,
0,
0,
6.78058349
] | [
39,
39,
50,
50,
44,
44
] | [
1,
1,
1
] | alex<agm002245884> | YSnRu | Cmcm | Ru-Sn-Y | 6 | # generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47262431
_cell_length_b 4.60780906
_cell_length_c 6.78058349
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.25731450
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051401 | null | null | -0.000043 | 3,983.503649 | 101.041969 |
[
3.4225999499999995,
6.8201265670352225,
5.555787806741992,
1.14086665,
0.16040679296477758,
2.5226195432580094,
3.42259995,
3.3298598870352225,
6.56182321825801,
1.1408666499999998,
3.6506734729647774,
1.5165841317419915,
3.42259995,
2.3443863707879014,
3.4648425649234222,
1.14086665,
... | [
4.5634666,
0,
2.7943173823529273e-16,
-4.274343917832659e-16,
6.98053336,
4.274343917832659e-16,
0,
0,
8.07840735
] | [
39,
39,
39,
39,
50,
50,
50,
50,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002192840> | YSnRu | Pnma | Ru-Sn-Y | 12 | # generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56346660
_cell_length_b 6.98053336
_cell_length_c 8.07840735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0.029029 | null | null | -0 | 3,983.503649 | 115.088028 |
[
1.9452010649999998,
3.8840014697622736,
5.3143733058998475,
1.945201065,
1.6763136392112562e-16,
4.484858588200302,
1.9452010649999998,
2.6603815532220216,
1.535972005899848,
3.89040213,
2.905686530422325e-16,
1.970840113480944,
-2.962166748824161e-16,
4.837585417912392,
2.79298124325952... | [
3.89040213,
0,
2.3821842579502727e-16,
-4.0072788607459983e-16,
6.544383022984295,
-3.7784013000000023,
0,
0,
7.556802599999999
] | [
39,
39,
39,
50,
50,
50,
44,
44,
44
] | [
1,
1,
1
] | alex<agm002245882> | YSnRu | P-62m | Ru-Sn-Y | 9 | # generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89040213
_cell_length_b 7.55680260
_cell_length_c 7.55680260
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033847 | null | null | -0.000178 | 3,983.503649 | 112.5588 |
[
2.316169069075045,
0,
4.507572370766447,
1.129164337020092,
0,
2.3394402437154485,
0.5858255087447318,
1.8312938726695127,
3.948669352390106,
1.7226667204357065,
1.8552917188575073,
0.581639833295664,
2.8595078976691695,
1.8312938726695127,
2.8983432622383125,
3.4453333891756754,
3.5... | [
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0,
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1.722666703516245,
5.385065914184566,
0.5816398276204762,
0,
0,
5.683732959671808
] | [
28,
28,
28,
28,
28,
28,
28,
28,
51
] | [
1,
1,
1
] | alex<agm003267189> | Ni8Sb | I4/mmm | Ni-Sb | 9 | # generated using pymatgen
data_Ni8Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63641882
_cell_length_b 5.68373296
_cell_length_c 5.68373296
_cell_angle_alpha 84.12640442
_cell_angle_beta 71.34330094
_cell_angle_gamma 71.34330094
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.025378 | null | null | 0.021499 | 1,891.241642 | 192.017014 |
[
-1.3858018984684008e-16,
2.26318625,
1.9356154615247707,
2.26318625,
0,
4.807212908475229,
-1.3858018984684008e-16,
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5.23272185732371,
2.26318625,
0,
1.5101065126762894,
0,
0,
0,
2.26318625,
2.26318625,
2.7716037969368017e-16
] | [
4.5263725,
0,
2.7716037969368017e-16,
-2.7716037969368017e-16,
4.5263725,
2.7716037969368017e-16,
0,
0,
6.74282837
] | [
39,
39,
50,
50,
44,
44
] | [
1,
1,
1
] | alex<agm002323648> | YSnRu | P4/nmm | Ru-Sn-Y | 6 | # generated using pymatgen
data_YSnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52637250
_cell_length_b 4.52637250
_cell_length_c 6.74282837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 0 | null | null | -0.000041 | 3,983.503649 | 104.360657 |
[
4.092851697462258,
3.4113532341669,
7.1687688494693536,
1.2109390004153202,
1.405420180311742,
2.752724523367564,
0,
0,
0,
2.3848233595811275,
1.3997517050221153,
5.593197866962568,
2.918967338296451,
3.4170217094565265,
4.328295505874348
] | [
4.028378625857415,
0,
1.7011069416741953,
1.2754120720201638,
4.816773414478642,
2.600046321162722,
0,
0,
5.62034011
] | [
39,
39,
50,
44,
44
] | [
1,
1,
1
] | alex<agm002359348> | Y2SnRu2 | Immm | Ru-Sn-Y | 5 | # generated using pymatgen
data_Y2SnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37282508
_cell_length_b 5.62034011
_cell_length_c 5.62034011
_cell_angle_alpha 62.44410633
_cell_angle_beta 67.10660003
_cell_angle_gamma 67.10660003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028657 | null | null | -0.000003 | 4,550.913816 | 102.663139 |
[
0.004763618468286629,
0.7706639928289081,
5.624731215000001,
2.1734131089405673,
4.630538532285776,
1.8749104050000005,
0.002939963455147659,
3.8814198283054995,
7.1568680998725815,
2.175236763953707,
1.519782696809184,
0.3427735201274187,
2.175236763953707,
1.519782696809184,
3.40704728... | [
4.34235822,
0,
2.6589275474370995e-16,
-2.1641814925911462,
5.401202525114684,
3.56289462432104e-16,
0,
0,
7.49964162
] | [
39,
39,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | alex<agm002323650> | YSn2Ru | Cmcm | Ru-Sn-Y | 8 | # generated using pymatgen
data_YSn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34235822
_cell_length_b 5.81864849
_cell_length_c 7.49964162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.83524166
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 3,321.481035 | 100.714012 |
[
0,
0,
6.472478593609318,
0,
0,
1.6690435463906816,
1.712662675,
1.712662675,
4.07076107,
1.712662675,
1.712662675,
2.0974068629578936e-16
] | [
3.42532535,
0,
2.0974068629578936e-16,
-2.0974068629578936e-16,
3.42532535,
2.0974068629578936e-16,
0,
0,
8.14152214
] | [
39,
39,
50,
44
] | [
1,
1,
1
] | alex<agm001120863> | Y2SnRu | P4/mmm | Ru-Sn-Y | 4 | # generated using pymatgen
data_Y2SnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42532535
_cell_length_b 3.42532535
_cell_length_c 8.14152214
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074155 | null | null | -0.000057 | 3,674.137111 | 75.442642 |
[
2.28164833,
2.3144366747661587,
-0.38924440181306313,
-2.3257988952895355e-16,
3.7983178446370784,
8.320653032506845,
-5.0856857029208417e-17,
0.8305555048952391,
4.978044643867028,
2.28164833,
1.2961515639551502,
7.659116234444628,
2.28164833,
3.3327217855771676,
5.639581441929245,
-1... | [
4.56329666,
0,
2.7942133241144037e-16,
-2.83436746558162e-16,
4.628873349532317,
-0.7784888036261266,
0,
0,
14.07718648
] | [
39,
39,
39,
50,
50,
50,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | alex<agm002323768> | Y3Sn7Ru2 | P2/m | Ru-Sn-Y | 12 | # generated using pymatgen
data_Y3Sn7Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56329666
_cell_length_b 4.69388041
_cell_length_c 14.07718648
_cell_angle_alpha 99.54672440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.087031 | null | null | 0.000068 | 2,800.477363 | 77.708557 |
[
0.9339432916062499,
2.6144435960636154,
1.551643377297931,
3.678784880729751,
2.6144435960636154,
3.1255263710372914,
6.417399525125334,
4.604835192408422,
7.890703450053283,
0.9401702363341677,
0.6240519997188086,
4.721217962021299,
2.744841589123501,
0,
1.5738829937393601,
3.67878488... | [
5.489683178247002,
0,
3.1477659874787203,
1.8678865832124998,
5.228887192127231,
3.103286754595862,
0,
0,
6.36086867
] | [
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-676338 | MgIn2O4 | Imma | In-Mg-O | 14 | # generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32811600
_cell_length_b 6.36086867
_cell_length_c 6.36086867
_cell_angle_alpha 60.79922058
_cell_angle_beta 60.17018478
_cell_angle_gamma 60.17018478
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021415 | 1.2957 | null | 0.000017 | 1,583.397864 | 129.417084 |
[
5.547899535053261,
3.922957382577854,
9.60924387,
3.6985996900355076,
2.6153049217185695,
6.40616258,
1.8492998450177538,
3.269131152148212,
3.2030812900000005,
3.6985996900355076,
0.6538262304296418,
3.20308129,
0.9246499225088771,
0.6538262304296429,
1.6015406450000005,
0.92464992250... | [
5.547899535053261,
0,
3.203081290000001,
1.8492998450177538,
5.230609843437139,
3.2030812900000005,
0,
0,
6.406162579999999
] | [
12,
12,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-7831 | MgIn2O4 | Fd-3m | In-Mg-O | 14 | # generated using pymatgen
data_MgIn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40616258
_cell_length_b 6.40616258
_cell_length_c 6.40616258
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027022 | 1.838 | null | -0.000001 | 1,583.397864 | 127.492805 |
[
1.1275513319041814,
0.7972991929253702,
1.9529761950000002,
0,
0,
0,
2.2551026638083624,
1.5945983858507393,
3.905952389999999
] | [
3.3826539957125434,
0,
1.9529761949999995,
1.1275513319041819,
3.1891967717014795,
1.9529761949999993,
0,
0,
3.9059523899999995
] | [
58,
1,
8
] | [
1,
1,
1
] | alex<agm001235398> | CeHO | F-43m | Ce-H-O | 3 | # generated using pymatgen
data_CeHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90595239
_cell_length_b 3.90595239
_cell_length_c 3.90595239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | 0.035614 | null | null | 0.023729 | 2,833.540445 | 94.076126 |
[
4.204293579713838,
2.9728845003147195,
7.282050089999999,
6.3064403695707565,
4.459326750472079,
10.923075135,
2.102146789856919,
1.486442250157359,
3.6410250449999992,
0,
0,
0,
3.0435806168135997,
4.6143805144704935,
5.27163626525298,
5.365006542614076,
1.331388486158945,
5.271636... | [
6.306440369570758,
0,
3.6410250449999992,
2.1021467898569175,
5.945769000629439,
3.6410250450000006,
0,
0,
7.282050089999999
] | [
55,
55,
55,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-632715 | Cs3CeF6 | Fm-3m | Ce-Cs-F | 10 | # generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28205009
_cell_length_b 7.28205009
_cell_length_c 7.28205009
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041451 | 0 | null | 0.003662 | 4,591.817991 | 11.332167 |
[
2.0460513200281243,
1.4367544499023137,
3.6686026340917897,
6.2706662166077995,
4.403314571034082,
10.433781687469514,
0,
0,
0,
4.158358768317962,
2.9200345104681973,
7.051192160780651,
4.526181053853385,
1.20489868731178,
5.536059917251672,
5.646752204763431,
1.9917731765988012,
8... | [
6.208831567175146,
0,
3.432798145780652,
2.1078859694607774,
5.840069020936394,
3.4327981457806516,
0,
0,
7.23678803
] | [
55,
55,
55,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003571577> | Cs3CeF6 | C2/m | Ce-Cs-F | 10 | # generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09462420
_cell_length_b 7.09462420
_cell_length_c 7.23678803
_cell_angle_alpha 61.06225233
_cell_angle_beta 61.06225233
_cell_angle_gamma 60.38730807
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.003818 | 4,591.817991 | 16.412336 |
[
2.9572077433394313,
2.0910616486926785,
5.12203406,
0.7393019358348578,
2.091061648692679,
3.841525544999999,
0.7393019358348579,
2.0910616486926794,
1.2805085150000002,
3.696509679174289,
4.182123297385359,
6.402542575,
2.2179058075045734,
3.294318033285698e-17,
1.2805085150000004,
2.... | [
4.435811615009147,
0,
2.5610170300000004,
1.4786038716697159,
4.182123297385359,
2.56101703,
0,
0,
5.122034059999999
] | [
28,
28,
28,
28,
28,
28,
28,
51
] | [
1,
1,
1
] | alex<agm002167845> | Ni7Sb | Fm-3m | Ni-Sb | 8 | # generated using pymatgen
data_Ni7Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12203406
_cell_length_b 5.12203406
_cell_length_c 5.12203406
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.040831 | null | null | 0.017843 | 1,934.356001 | 191.467239 |
[
0.07974181225023957,
4.567787679898692,
-0.1348482654405072,
-2.11377395712255,
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1.5833237919375593,
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9,
9,
9,
9,
9,
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] | [
1,
1,
1
] | alex<agm002149439> | Cs3CeF6 | I4/mmm | Ce-Cs-F | 10 | # generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41873774
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_cell_length_c 7.41873774
_cell_angle_alpha 92.08335692
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.068287 | null | null | 0.003403 | 4,591.817991 | 17.993031 |
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] | [
1,
1,
1
] | alex<agm002211035> | Cs3CeF6 | C2/m | Ce-Cs-F | 10 | # generated using pymatgen
data_Cs3CeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65483932
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_chemical_formula_structural... | 0.039154 | null | null | 0.003654 | 4,591.817991 | 18.35519 |
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1,
1,
1
] | alex<agm003368972> | Cs5Ce2F12 | C2/m | Ce-Cs-F | 19 | # generated using pymatgen
data_Cs5Ce2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41939059
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1,
1,
1
] | alex<agm003512248> | CsCe2F7 | Cmmm | Ce-Cs-F | 10 | # generated using pymatgen
data_CsCe2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64662614
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_chemical_formula_structural ... | 0 | null | null | 0.009484 | 3,416.124132 | 45.071133 |
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] | [
1,
1,
1
] | alex<agm001083719> | Cs2CeF4 | I4/mmm | Ce-Cs-F | 7 | # generated using pymatgen
data_Cs2CeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67446749
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_chemical_formula_structura... | 0.079366 | null | null | 0.00528 | 4,447.238431 | 29.738768 |
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1,
1
] | [
1,
1,
1
] | mp-643697 | Rb3MnH5 | I4/mcm | H-Mn-Rb | 18 | # generated using pymatgen
data_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98616699
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_chemical_formula_structural... | 0.047497 | 0 | null | null | 5,258.885084 | 13.375276 |
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] | [
1,
1,
1
] | alex<agm003485985> | Rb2MnH6 | P4_2/mnm | H-Mn-Rb | 18 | # generated using pymatgen
data_Rb2MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41863270
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076926 | null | null | 0.018245 | 4,978.456344 | 10.810925 |
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25,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002216124> | Rb2MnH6 | Fm-3m | H-Mn-Rb | 9 | # generated using pymatgen
data_Rb2MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08461688
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.018834 | 4,978.456344 | 12.641498 |
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] | [
1,
1,
1
] | alex<agm002280282> | RbMnH4 | C2/m | H-Mn-Rb | 12 | # generated using pymatgen
data_RbMnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41048274
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044953 | null | null | -0 | 4,356.622625 | 30.291388 |
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1,
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] | [
1,
1,
1
] | alex<agm003478805> | Rb2MnH5 | I4mm | H-Mn-Rb | 8 | # generated using pymatgen
data_Rb2MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06963247
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.04443 | null | null | 0.024893 | 4,978.456344 | 12.180476 |
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] | [
41,
41,
41,
5,
5,
5,
5
] | [
1,
1,
1
] | mp-10255 | Nb3B4 | Immm | B-Nb | 7 | # generated using pymatgen
data_Nb3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15729600
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 273.944222 | 0.000018 | 7,886.66812 | 289.17984 |
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] | [
1,
1,
1
] | alex<agm003676792> | CeAg5S6 | C2/m | Ag-Ce-S | 12 | # generated using pymatgen
data_CeAg5S6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58819509
_cell_length_b 6.58819509
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084405 | null | null | -0 | 1,584.942083 | 54.145084 |
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] | [
1,
1,
1
] | alex<agm002310851> | CeAgS2 | P-42_1m | Ag-Ce-S | 8 | # generated using pymatgen
data_CeAgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32342027
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057705 | null | null | 0.010385 | 2,080.985357 | 57.121716 |
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] | [
1,
1,
1
] | alex<agm003387365> | Ti2SnH2 | Fddd | H-Sn-Ti | 10 | # generated using pymatgen
data_Ti2SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17969525
_cell_length_b 5.17969525
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.027376 | null | null | 0.000001 | 1,600 | 107.28701 |
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] | [
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] | [
1,
1,
1
] | alex<agm002924457> | Ti2SnH2 | I4/mmm | H-Sn-Ti | 5 | # generated using pymatgen
data_Ti2SnH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58966264
_cell_length_b 3.58966264
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.026824 | null | null | -0.000001 | 1,600 | 115.677299 |
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] | [
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] | [
1,
1,
1
] | alex<agm001077603> | Ti4Sn2H | I4/mmm | H-Sn-Ti | 7 | # generated using pymatgen
data_Ti4Sn2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98946831
_cell_length_b 3.98946831
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.044846 | null | null | 0.000008 | 1,600 | 90.981506 |
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22,
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1
] | [
1,
1,
1
] | alex<agm003440262> | Ti4Sn2H | P2_1/m | H-Sn-Ti | 14 | # generated using pymatgen
data_Ti4Sn2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19774482
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22,
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1,
1,
1
] | alex<agm003758200> | Ti5SnH | Immm | H-Sn-Ti | 7 | # generated using pymatgen
data_Ti5SnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61947733
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1,
1,
1
] | alex<agm003337851> | Ti4Sn3H2 | C2/m | H-Sn-Ti | 9 | # generated using pymatgen
data_Ti4Sn3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81271131
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22,
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1,
1,
1
] | alex<agm003772760> | Ti6SnH | R-3m | H-Sn-Ti | 8 | # generated using pymatgen
data_Ti6SnH
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_cell_length_a 5.16533534
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] | [
1,
1,
1
] | alex<agm005403718> | Ti3SnH3 | Pm-3n | H-Sn-Ti | 14 | # generated using pymatgen
data_Ti3SnH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38827478
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41,
41,
41,
41,
5,
5,
5,
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5
] | [
1,
1,
1
] | mp-1102394 | Nb5B6 | Cmmm | B-Nb | 11 | # generated using pymatgen
data_Nb5B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16796800
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] | [
1,
1,
1
] | alex<agm003350119> | Ti7Sn3H2 | Cmmm | H-Sn-Ti | 12 | # generated using pymatgen
data_Ti7Sn3H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03521882
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1,
1,
1
] | [
1,
1,
1
] | alex<agm003700268> | Ti8SnH6 | R-3 | H-Sn-Ti | 15 | # generated using pymatgen
data_Ti8SnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60051437
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_chemical_formula_structural ... | 0.086556 | null | null | 0.000068 | 1,600 | 145.214722 |
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] | [
1,
1,
1
] | alex<agm003660114> | PrPb4S5 | I4/m | Pb-Pr-S | 10 | # generated using pymatgen
data_PrPb4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02192736
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083626 | null | null | -0.000001 | 1,848.600317 | 38.662235 |
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16,
16,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | mp-675293 | Yb(YS2)2 | I-42d | S-Y-Yb | 14 | # generated using pymatgen
data_Yb(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23128933
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_symmetry_Int_Tables_number 1
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24,
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24,
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14,
14,
6,
6
] | [
1,
1,
1
] | alex<agm005008242> | CeCr2SiC | Cmcm | C-Ce-Cr-Si | 10 | # generated using pymatgen
data_CeCr2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66772849
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.008009 | null | null | -0 | 3,148.503225 | 151.121277 |
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58,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | alex<agm002203076> | Ce2Cr2Si2C | C2/m | C-Ce-Cr-Si | 7 | # generated using pymatgen
data_Ce2Cr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80835535
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.008725 | 3,000.101391 | 111.584557 |
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8,
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8,
8,
8
] | [
1,
1,
1
] | mp-984788 | Ba4Er(RuO4)3 | R-3m | Ba-Er-O-Ru | 20 | # generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92818023
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.009922 | 3,551.489483 | 99.228165 |
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] | [
1,
1,
1
] | alex<agm004703223> | Ba4Er(RuO4)3 | Im-3m | Ba-Er-O-Ru | 20 | # generated using pymatgen
data_Ba4Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16586638
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_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.05515 | null | null | 0.01765 | 3,551.489483 | 134.504547 |
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5.7968327... | [
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] | [
1,
1,
1
] | alex<agm004672347> | Ba3ErRu2O9 | P-3m1 | Ba-Er-O-Ru | 15 | # generated using pymatgen
data_Ba3ErRu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87064867
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.018083 | null | null | 0.023102 | 3,409.620817 | 131.973007 |
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2.967030066797685,
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... | [
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3.356226502855108,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004492651> | Ba2Er(RuO4)3 | R-3m | Ba-Er-O-Ru | 18 | # generated using pymatgen
data_Ba2Er(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10742867
_cell_length_b 7.10742867
_cell_length_c 7.10742867
_cell_angle_alpha 61.82189919
_cell_angle_beta 61.82189919
_cell_angle_gamma 61.82189919
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.088378 | null | null | 0.00514 | 3,918.281497 | 98.705879 |
[
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2.9871132202136765,
5.172460442407683,
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3.7412646539818555,
2.1090080... | [
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] | [
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12,
48,
48,
48,
48
] | [
1,
1,
1
] | alex<agm002160318> | MgCd2 | C2 | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40914176
_cell_length_b 5.40914176
_cell_length_c 6.07147132
_cell_angle_alpha 92.26624161
_cell_angle_beta 114.56419471
_cell_angle_gamma 119.27487884
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067722 | null | null | -0.000108 | 1,221.951454 | 42.977924 |
[
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4.15470... | [
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] | [
41,
41,
41,
41,
5,
5
] | [
1,
1,
1
] | alex<agm002137830> | Nb2B | I4/mcm | B-Nb | 6 | # generated using pymatgen
data_Nb2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79672196
_cell_length_b 4.79672196
_cell_length_c 4.79672196
_cell_angle_alpha 105.52675157
_cell_angle_beta 105.52675157
_cell_angle_gamma 117.68585589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087533 | null | null | 0.000059 | 8,426.114362 | 235.932327 |
[
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2.79262377108343... | [
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1,
1,
6,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-642999 | TmH3(CO2)3 | R3m | C-H-O-Tm | 13 | # generated using pymatgen
data_TmH3(CO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93861457
_cell_length_b 6.12864630
_cell_length_c 6.12864630
_cell_angle_alpha 115.54154406
_cell_angle_beta 102.36970261
_cell_angle_gamma 102.36970261
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.099782 | 3.9281 | null | -0.000004 | 1,959.413181 | 43.029369 |
[
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4.130072337152913,
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1.7516644,
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... | [
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] | [
69,
69,
69,
69,
1,
6,
6,
8
] | [
1,
1,
1
] | alex<agm004811622> | Tm4HC2O | P2/m | C-H-O-Tm | 8 | # generated using pymatgen
data_Tm4HC2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50332880
_cell_length_b 5.92666683
_cell_length_c 6.06323168
_cell_angle_alpha 109.18072938
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.001118 | 2,954.623864 | 96.34481 |
[
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10.153008698597175,
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2.5390175382902944,
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1.0674508274999999,
2.178926288241572,
6.551134425228257,
1.06... | [
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1,
1,
1,
53,
53,
53,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-643385 | SrHIO | Pnma | H-I-O-Sr | 16 | # generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26980331
_cell_length_b 7.80571407
_cell_length_c 11.05517595
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037378 | 3.7425 | null | null | 3,817.397114 | 19.737823 |
[
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1.2419788470405222,
2.1423125497594007,
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2.483957694081045,
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3.7259365411215666,
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11.63921455
] | [
38,
38,
1,
1,
53,
53,
8,
8
] | [
1,
1,
1
] | alex<agm002280043> | SrHIO | P6_3mc | H-I-O-Sr | 8 | # generated using pymatgen
data_SrHIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30234093
_cell_length_b 4.30234093
_cell_length_c 11.63921455
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.052749 | null | null | -0 | 3,817.397114 | 24.190472 |
[
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9.919970958673886,
1.9326484999999998,
2.444744677213996,
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1.9326484999999998,
1.9243048773149136,
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3.617250579230255,
11.69034241722294,
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0.23135917539957207,
1.63482683... | [
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] | [
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69,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6710 | Ba2Tm(CuO2)4 | Cmmm | Ba-Cu-O-Tm | 15 | # generated using pymatgen
data_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86529700
_cell_length_b 3.88695800
_cell_length_c 13.86982093
_cell_angle_alpha 98.05495578
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.000012 | 1,938.407633 | 103.15226 |
[
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0,
1.9320612299999997,
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1.93206123,
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1.93206123,
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1.3769755948354143,
-1.183046300538099e-16,
1.93206123,
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... | [
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] | [
56,
69,
29,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174199> | BaTmCu2O5 | P4/mmm | Ba-Cu-O-Tm | 9 | # generated using pymatgen
data_BaTmCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86412246
_cell_length_b 3.86412246
_cell_length_c 7.59425548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.066831 | null | null | 0.002226 | 2,084.706756 | 123.651344 |
[
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1.492499696719896,
1.055356656469504,
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1.4306179727944344,
1.0115996698502967,
5.17017061,
3.7621901037624697,
1.0115996698502971,
6.51630440... | [
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4.221426625878016,
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0,
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] | [
11,
11,
3,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-644092 | Na2LiAlH6 | Fm-3m | Al-H-Li-Na | 10 | # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17017061
_cell_length_b 5.17017061
_cell_length_c 5.17017061
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003547 | 2.6364 | null | null | 990.255957 | 42.496471 |
[
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2.575636987311488,
4.480577123962656,
3.172256907037312,
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1.9734855470664245,
3.232754880639289,
3.937064851920421,
3.857605052408643,
1.2214062163447896,
3.... | [
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0,
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5.16814186
] | [
11,
11,
3,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm004939029> | Na2LiAlH6 | R-3 | Al-H-Li-Na | 10 | # generated using pymatgen
data_Na2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16814186
_cell_length_b 5.16814186
_cell_length_c 5.16814186
_cell_angle_alpha 60.16703452
_cell_angle_beta 60.16703452
_cell_angle_gamma 60.16703452
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000004 | 990.255957 | 41.649113 |
[
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2.751232855212898,
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3.9525690717508657,
1.7727141576598315,
6.828527355763999,... | [
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] | [
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3,
3,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm004959464> | NaLi2AlH6 | R3 | Al-H-Li-Na | 10 | # generated using pymatgen
data_NaLi2AlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94306966
_cell_length_b 4.94306966
_cell_length_c 5.32078553
_cell_angle_alpha 62.32176810
_cell_angle_beta 62.32176810
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.018598 | null | null | 0 | 1,515.674386 | 37.001945 |
[
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0.37883972... | [
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] | [
38,
38,
29,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004922471> | Sr2CuRuO6 | C2/m | Cu-O-Ru-Sr | 10 | # generated using pymatgen
data_Sr2CuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38770690
_cell_length_b 5.40913388
_cell_length_c 5.79806279
_cell_angle_alpha 116.53338212
_cell_angle_beta 117.68515779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.008745 | null | null | 0.014494 | 3,390.132072 | 110.616249 |
[
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4.2376788628624205,
3.283950505417772,
2.39039607,... | [
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] | [
41,
41,
41,
41,
5,
5,
5,
5
] | [
1,
1,
1
] | alex<agm002137829> | NbB | Pnma | B-Nb | 8 | # generated using pymatgen
data_NbB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18719476
_cell_length_b 4.70962397
_cell_length_c 6.17873604
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbB... | 0.006839 | null | null | 0.00006 | 8,091.200761 | 265.684357 |
[
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3.078630795688894,
1.2390917459307464,
0.841030382199324... | [
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] | [
38,
38,
29,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002229891> | Sr2CuRuO6 | I4/m | Cu-O-Ru-Sr | 10 | # generated using pymatgen
data_Sr2CuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31833064
_cell_length_b 5.31833064
_cell_length_c 5.81694542
_cell_angle_alpha 117.20278668
_cell_angle_beta 117.20278668
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.017326 | 3,390.132072 | 114.046371 |
[
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1.145511859746058,
0,
0,
0,
3.2399968171709346,
4.4518826626508... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004703193> | Sr4Cu(RuO4)3 | Im-3m | Cu-O-Ru-Sr | 20 | # generated using pymatgen
data_Sr4Cu(RuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87307116
_cell_length_b 6.87307116
_cell_length_c 6.87307116
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.053318 | null | null | 0.012842 | 4,034.666962 | 158.098114 |
[
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8,
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1,
1,
1
] | alex<agm004876697> | SrCu(RuO4)2 | C2/m | Cu-O-Ru-Sr | 12 | # generated using pymatgen
data_SrCu(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96959512
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1,
1,
1,
82,
82,
17,
17,
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8,
8,
8
] | [
1,
1,
1
] | mp-643378 | CuH4Pb2(ClO2)2 | P4mm | Cl-Cu-H-O-Pb | 13 | # generated using pymatgen
data_CuH4Pb2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62161098
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_chemical_formula_struc... | 0.089289 | 0.176 | null | null | 1,598.42937 | 21.852327 |
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8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-642804 | KCu2P2H3(O4F)2 | C2/m | Cu-F-H-K-O-P | 18 | # generated using pymatgen
data_KCu2P2H3(O4F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62965448
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_chemical_formula_str... | 0.013962 | 0.3524 | null | null | 2,306.526611 | 34.850388 |
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39,
39,
22,
22,
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644527 | LiY2Ti2S2O5 | Immm | Li-O-S-Ti-Y | 12 | # generated using pymatgen
data_LiY2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86304782
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_chemical_formula_structu... | 0.042812 | 0 | null | null | 1,763.404054 | 127.780441 |
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13,
13,
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53,
53,
53,
53
] | [
1,
1,
1
] | mp-636773 | Ce3(AlI)2 | C2/m | Al-Ce-I | 14 | # generated using pymatgen
data_Ce3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21671600
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_chemical_formula_structura... | 0.097197 | 0 | null | 0.004805 | 3,536.950954 | 27.50108 |
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58,
13,
13,
53,
53
] | [
1,
1,
1
] | alex<agm003604374> | CeAlI | R-3m | Al-Ce-I | 6 | # generated using pymatgen
data_CeAlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37459942
_cell_length_b 4.37530772
_cell_length_c 12.52877130
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_cell_angle_gamma 60.00535500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024469 | null | null | 0.010019 | 3,641.072385 | 23.096783 |
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58,
58,
13,
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53,
53
] | [
1,
1,
1
] | alex<agm002197135> | CeAlI | P-3m1 | Al-Ce-I | 6 | # generated using pymatgen
data_CeAlI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36675472
_cell_length_b 4.36675472
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024837 | null | null | 0.010481 | 3,641.072385 | 23.32316 |
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13,
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53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003523912> | Ce(AlI4)2 | C2/m | Al-Ce-I | 11 | # generated using pymatgen
data_Ce(AlI4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33907712
_cell_length_b 9.08631031
_cell_length_c 9.08631031
_cell_angle_alpha 74.68749849
_cell_angle_beta 82.92965524
_cell_angle_gamma 82.92965524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.089759 | null | null | 0.0035 | 4,433.464438 | 4.515273 |
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5.29700098
] | [
38,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | mp-2726 | SrCu5 | P6/mmm | Cu-Sr | 6 | # generated using pymatgen
data_SrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02160833
_cell_length_b 5.29700098
_cell_length_c 5.29700098
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 82.76091 | null | 1,824.238313 | 83.823166 |
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59,
59,
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16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675668 | Yb(PrS2)2 | I-42d | Pr-S-Yb | 14 | # generated using pymatgen
data_Yb(PrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43830865
_cell_length_b 7.43830865
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_cell_angle_alpha 109.29339669
_cell_angle_beta 109.56020571
_cell_angle_gamma 109.56020571
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.002486 | 2.015 | null | 0.000003 | 2,638.091352 | 64.062225 |
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] | [
56,
56,
1,
1,
77,
77
] | [
1,
1,
1
] | alex<agm002073443> | BaHIr | Cmc2_1 | Ba-H-Ir | 6 | # generated using pymatgen
data_BaHIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40460206
_cell_length_b 4.83751506
_cell_length_c 6.86403286
_cell_angle_alpha 110.63304173
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071041 | null | null | -0 | 6,266.315879 | 39.111481 |
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] | [
56,
56,
1,
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77,
77
] | [
1,
1,
1
] | alex<agm002073444> | BaHIr | P2_1/m | Ba-H-Ir | 6 | # generated using pymatgen
data_BaHIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32696005
_cell_length_b 4.71124490
_cell_length_c 7.29276885
_cell_angle_alpha 108.83479789
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069719 | null | null | 0 | 6,266.315879 | 51.506039 |
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56,
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56,
56,
56,
56,
56,
56,
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77,
77
] | [
1,
1,
1
] | alex<agm003522133> | Ba8HIr2 | C2/m | Ba-H-Ir | 11 | # generated using pymatgen
data_Ba8HIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56445019
_cell_length_b 8.76056800
_cell_length_c 8.76056800
_cell_angle_alpha 63.74128924
_cell_angle_beta 88.19075190
_cell_angle_gamma 88.19075190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045715 | null | null | -0.000047 | 4,062.685816 | 14.53604 |
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... | [
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56,
56,
1,
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77,
77
] | [
1,
1,
1
] | alex<agm003742595> | Ba4HIr | C2/c | Ba-H-Ir | 12 | # generated using pymatgen
data_Ba4HIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65023583
_cell_length_b 7.78027910
_cell_length_c 10.01342882
_cell_angle_alpha 104.72210110
_cell_angle_beta 104.20273379
_cell_angle_gamma 110.59329068
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.070616 | null | null | -0.000026 | 4,062.685816 | 16.006296 |
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] | [
56,
56,
1,
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1,
1,
1,
77
] | [
1,
1,
1
] | alex<agm002216045> | Ba2H5Ir | I4mm | Ba-H-Ir | 8 | # generated using pymatgen
data_Ba2H5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66008665
_cell_length_b 5.66008665
_cell_length_c 5.76822781
_cell_angle_alpha 119.38174403
_cell_angle_beta 119.38174403
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.00322 | null | null | 0.000001 | 5,099.650439 | 41.326496 |
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3.107081... | [
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16,
16,
16
] | [
1,
1,
1
] | mp-675748 | Zn2GeS4 | I-42m | Ge-S-Zn | 7 | # generated using pymatgen
data_Zn2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47754200
_cell_length_b 5.47754200
_cell_length_c 6.39653074
_cell_angle_alpha 115.35116679
_cell_angle_beta 115.35116679
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.013245 | 2.3269 | 41.619302 | 0 | 1,552.011648 | 41.888195 |
[
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0,
0,
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3.051282432... | [
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62,
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62,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675511 | Sm2PbS4 | I-42d | Pb-S-Sm | 14 | # generated using pymatgen
data_Sm2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46772689
_cell_length_b 7.46772689
_cell_length_c 7.46772689
_cell_angle_alpha 109.60931599
_cell_angle_beta 109.40221712
_cell_angle_gamma 109.40221712
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.042335 | 2.026 | null | -0.000002 | 2,253.217643 | 37.938351 |
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1.4352867462998273,
10.357339... | [
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13.80978601
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62,
62,
62,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003447891> | Sm2PbS4 | Cmcm | Pb-S-Sm | 14 | # generated using pymatgen
data_Sm2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04085397
_cell_length_b 6.95765107
_cell_length_c 13.80978601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.88126050
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.052744 | null | null | 0.000097 | 2,253.217643 | 31.076374 |
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3.210... | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003484980> | Sb(RhO3)2 | P4_2/mnm | O-Rh-Sb | 18 | # generated using pymatgen
data_Sb(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63072031
_cell_length_b 4.63072031
_cell_length_c 9.50558032
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_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.007432 | null | null | 0.007047 | 4,977.885928 | 211.321655 |
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] | [
38,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002268350> | SrCu5 | Pmmm | Cu-Sr | 6 | # generated using pymatgen
data_SrCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10695659
_cell_length_b 4.73515459
_cell_length_c 5.33666536
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.097243 | null | null | -0 | 1,824.238313 | 75.431419 |
[
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1.2277828... | [
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24,
24,
24,
24,
24,
24,
32,
32,
7,
7
] | [
1,
1,
1
] | mp-637918 | Cr3GeN | P-42_1m | Cr-Ge-N | 10 | # generated using pymatgen
data_Cr3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01024300
_cell_length_b 5.33098900
_cell_length_c 5.33098900
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018741 | 0 | null | 0.000428 | 3,233.545779 | 205.407639 |
[
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0,
0,
3.82135392
] | [
24,
24,
24,
32,
7
] | [
1,
1,
1
] | alex<agm002541048> | Cr3GeN | Pm-3m | Cr-Ge-N | 5 | # generated using pymatgen
data_Cr3GeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82135392
_cell_length_b 3.82135392
_cell_length_c 3.82135392
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074656 | null | null | -0.000025 | 3,233.545779 | 227.469955 |
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37,
37,
37,
37,
58,
58,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-676666 | Rb2CeO3 | C2/m | Ce-O-Rb | 12 | # generated using pymatgen
data_Rb2CeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42547442
_cell_length_b 6.42547442
_cell_length_c 6.93883762
_cell_angle_alpha 99.03242537
_cell_angle_beta 99.03242537
_cell_angle_gamma 119.84957820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.0878 | null | 0.000002 | 4,133.054245 | 48.741924 |
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1.4687314521430654,
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6.8018770911191... | [
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37,
37,
37,
37,
58,
58,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002172052> | Rb2CeO3 | Cc | Ce-O-Rb | 12 | # generated using pymatgen
data_Rb2CeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45187032
_cell_length_b 6.85387156
_cell_length_c 7.09083889
_cell_angle_alpha 61.09946225
_cell_angle_beta 82.50751987
_cell_angle_gamma 74.34710904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030938 | null | null | -0 | 4,133.054245 | 36.156731 |
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6.92413033
] | [
37,
58,
8,
8
] | [
1,
1,
1
] | alex<agm002170268> | RbCeO2 | R-3m | Ce-O-Rb | 4 | # generated using pymatgen
data_RbCeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67767555
_cell_length_b 3.67767555
_cell_length_c 6.92413033
_cell_angle_alpha 74.59920512
_cell_angle_beta 74.59920512
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075605 | null | null | 0.013001 | 3,739.250244 | 65.024902 |
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1.83985483,
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1.1799659193270846,
-2.8420634956560783e-... | [
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13.15541407
] | [
37,
37,
58,
58,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170269> | RbCeO2 | P6_3/mmc | Ce-O-Rb | 8 | # generated using pymatgen
data_RbCeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67970966
_cell_length_b 3.67970966
_cell_length_c 13.15541407
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077732 | null | null | 0.012965 | 3,739.250244 | 65.66011 |
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... | [
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37,
37,
58,
58,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174325> | Rb2Ce2O5 | P4/mmm | Ce-O-Rb | 9 | # generated using pymatgen
data_Rb2Ce2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36787108
_cell_length_b 4.36787108
_cell_length_c 9.32157150
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074759 | null | null | -0.000088 | 3,641.679622 | 68.164742 |
[
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4.646760892429806,
6.467642923269292,
2.662107784279174,
5.157414707483869,
6.05098444015930... | [
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58,
58,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003316700> | Rb2Ce2O5 | C2/m | Ce-O-Rb | 9 | # generated using pymatgen
data_Rb2Ce2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53301823
_cell_length_b 6.55009608
_cell_length_c 6.77499924
_cell_angle_alpha 62.87579546
_cell_angle_beta 70.45542418
_cell_angle_gamma 69.75550887
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045139 | null | null | 0.000025 | 3,641.679622 | 65.945862 |
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2.7087704511... | [
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37,
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37,
37,
58,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003672669> | Rb5CeO5 | C2/m | Ce-O-Rb | 11 | # generated using pymatgen
data_Rb5CeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54592946
_cell_length_b 6.90797609
_cell_length_c 7.77553660
_cell_angle_alpha 106.02106036
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.66666234
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.04446 | null | null | 0.00384 | 4,692.845338 | 28.157232 |
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4.05935845251... | [
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-643896 | Na2Hf(HO)6 | R-3 | H-Hf-Na-O | 15 | # generated using pymatgen
data_Na2Hf(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94045236
_cell_length_b 5.94045236
_cell_length_c 5.94045236
_cell_angle_alpha 61.21248380
_cell_angle_beta 61.21248380
_cell_angle_gamma 61.21248380
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.021808 | 4.3873 | null | null | 1,669.637565 | 33.904823 |
[
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0
] | [
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0,
11.04968319
] | [
38,
38,
38,
29
] | [
1,
1,
1
] | alex<agm003164124> | Sr3Cu | R-3m | Cu-Sr | 4 | # generated using pymatgen
data_Sr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36515236
_cell_length_b 4.36515236
_cell_length_c 11.04968319
_cell_angle_alpha 78.60780113
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08881 | null | null | 0.00044 | 2,707.974118 | 16.018631 |
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2.06450... | [
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1,
1
] | alex<agm004562860> | Na2Hf(HO2)2 | C2/m | H-Hf-Na-O | 9 | # generated using pymatgen
data_Na2Hf(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14144637
_cell_length_b 5.62912923
_cell_length_c 5.96616226
_cell_angle_alpha 108.40135422
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.20260952
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.088553 | null | null | 0.000041 | 1,799.381974 | 68.641663 |
[
2.908418,
2.908418,
2.9084180000000006,
0,
0,
0,
4.37059606532,
2.908418,
4.457110638021351e-16,
2.908418,
0,
4.37059606532,
-2.6762182408800773e-16,
4.37059606532,
2.9084180000000006,
2.908418,
0,
1.4462399346800001,
-8.855665534024696e-17,
1.4462399346800001,
2.908418,
1.... | [
5.816836,
0,
3.561784794282547e-16,
-3.561784794282547e-16,
5.816836,
3.561784794282547e-16,
0,
0,
5.816836
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11,
71,
46,
46,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6533 | NaLu(Pd3O4)2 | Pm-3 | Lu-Na-O-Pd | 16 | # generated using pymatgen
data_NaLu(Pd3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81683600
_cell_length_b 5.81683600
_cell_length_c 5.81683600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 0 | null | 0.000003 | 5,936.97937 | 167.483322 |
[
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1.7242338688619787,
4.901775448309087,
0,
0,
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-1.109220912528149e-15,
3.448467737723958,
2.422702911690914,
0,
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3.66223918,
2.9864606650000005,
1.7242338688619787,
1.207085533159027,
-1.109220912528149e-15,
3.448467737723958,
6.117392826840975,
3.873493073... | [
5.972921330000001,
0,
1.6919909063853154e-15,
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5.172701606585936,
3.6573594941717264e-16,
0,
0,
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56,
56,
56,
68,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673872> | Ba3ErNb2O9 | P-3m1 | Ba-Er-Nb-O | 15 | # generated using pymatgen
data_Ba3ErNb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97292133
_cell_length_b 5.97292133
_cell_length_c 7.32447836
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.01178 | null | null | 0.000002 | 3,490.696885 | 139.672165 |
[
-1.7194621956940528,
2.978195883975819,
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3.4389243913881047,
7.223573438525644e-16,
-1.2158433788724006,
3.4389243913881042,
5.956391767951638,
-1.2158433788724015,
1.7194621956940515,
2.9781958839758205,
1.215843378063799,
0,
0,
0,
3.4389243913881047,
7.802757463... | [
6.87784878277621,
0,
-2.431686757744801,
-3.438924391388106,
5.956391767951638,
-2.4316867561275997,
0,
0,
7.29506027
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56,
56,
56,
56,
68,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004704303> | Ba4ErNb3O12 | Im-3m | Ba-Er-Nb-O | 20 | # generated using pymatgen
data_Ba4ErNb3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29506027
_cell_length_b 7.29506027
_cell_length_c 7.29506027
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.024729 | null | null | 0.004371 | 3,647.530488 | 146.607224 |
[
5.414569750252985,
0.820264782748143,
0.27166048592193937,
-0.44430724922942155,
5.458295609661839,
3.8358452309219393,
1.6927020368762018,
3.766586610269237,
0.27166048592194014,
3.2775604641473617,
2.511973782140744,
3.8358452309219393,
2.6614600254795064,
5.386074647965629,
3.13690828... | [
6.450748820310286,
0,
-1.5104318865780606,
-1.4804863192867235,
6.278560392409982,
-1.5104318865780604,
0,
0,
7.12836949
] | [
19,
19,
20,
20,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004945223> | KCa(CO3)2 | C2/c | C-Ca-K-O | 20 | # generated using pymatgen
data_KCa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62522187
_cell_length_b 6.62522187
_cell_length_c 7.12836949
_cell_angle_alpha 103.17829763
_cell_angle_beta 103.17829763
_cell_angle_gamma 99.53217955
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.015241 | null | null | 0.006929 | 2,016.292952 | 36.144474 |
[
0.047816529015253406,
5.6533822866820005,
6.180067382223973,
2.8547286339842457,
2.7219267866820003,
6.187313205931391,
2.9503616920147535,
3.1409842133180006,
2.082353370379334,
5.757273796983745,
0.20952871331800002,
2.0895991940867535,
-1.794998797458952e-16,
2.9314555,
4.11627365,
... | [
5.805090325998999,
0,
0.03711927631072492,
-3.589997594917904e-16,
5.862911,
3.589997594917904e-16,
0,
0,
8.2325473
] | [
38,
38,
38,
38,
67,
67,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6676 | Sr2HoRuO6 | P2_1/c | Ho-O-Ru-Sr | 20 | # generated using pymatgen
data_Sr2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80520900
_cell_length_b 5.86291100
_cell_length_c 8.23254730
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.63364069
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.021411 | 3,524.632851 | 112.685852 |
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