pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | 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 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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6.0581... | [
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[
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1.8856108829028... | [
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[
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[
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1,
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14,
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1.8570035136... | [
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32
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] | alex<agm003312140> | Immm | Ce-Ge-Si | 0.018056 | null | null | 0.01488 | 2,629.92028 | 81.320625 |
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32
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[
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3.655276... | [
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[
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[
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[
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14,
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32
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1,
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[
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32
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1,
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[
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[
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[
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[
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] | [
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29,
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1,
1,
1
] | mp-1206396 | P-3m1 | Cu-Te-Tm | 0.09598 | 0.3385 | null | 0.000008 | 3,833.444566 | 50.165592 |
[
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[
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[
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] | [
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29,
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52
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1,
1,
1
] | mp-1216671 | P3m1 | Cu-Te-Tm | 0.031559 | 0.6497 | null | -0 | 3,833.444566 | 38.769779 |
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] | [
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69,
29,
29,
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52
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[
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[
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1.7138838270854175
],
[
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1.2843340656963984,
4.892434776204158
],
[
2.691808589858144,
3.860074318182681,
-1.4646671220333236
],
[
2.6856382983437084,
0,
-1.464174548621772
],
[
4.21567311... | [
[
5.371276596687417,
0,
-2.928349097243544
],
[
-3.4720440760364526,
5.14440838387908,
-0.024974978585620547
],
[
0,
0,
6.38109173
]
] | [
56,
56,
56,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002365582> | P-1 | Ba-Mo-O | 0.004597 | null | null | 0 | 2,490.467239 | 77.286591 |
[
[
3.180595770922467,
0.26709911523359997,
6.644384108327802
],
[
3.1046399474028696,
3.198025805,
-0.03546253733775567
],
[
3.0286841238832714,
6.128952494766399,
2.1600524869966864
],
[
0.07595582351959734,
2.9309266897664,
2.2421658106655586
],
[
... | [
[
6.209279894805739,
0,
-0.07092507467551173
],
[
-3.9164520656838874e-16,
6.39605161,
3.9164520656838874e-16
],
[
0,
0,
8.87536167
]
] | [
56,
56,
56,
56,
56,
56,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003573871> | P2_1/c | Ba-Mo-O | 0 | null | null | 0 | 2,490.467239 | 77.376045 |
[
[
1.5355457740333402,
-1.3069697607782862,
3.841346505
],
[
0,
0,
0
],
[
3.760383332736767,
1.3069697607782862,
1.7243436391565994
],
[
2.224837558703427,
2.6139395215565724,
5.5656901441566
],
[
4.5583395166871234,
1.535150997373046,
0.121... | [
[
0.846253989363253,
-5.227879043113145,
2.117002865843401
],
[
5.2959291067701075,
0,
-2.117002865843401
],
[
-0.846253989363253,
5.227879043113145,
5.5656901441566
]
] | [
56,
56,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-19276 | I4_1/a | Ba-Mo-O | 0 | 3.7927 | 55.92696 | -0.000002 | 2,880.709307 | 41.456905 |
[
[
2.0745665,
2.0745665,
2.0745665000000004
],
[
0,
0,
0
],
[
-1.2703056119216638e-16,
2.0745665,
1.2703056119216638e-16
],
[
0,
0,
2.0745665
],
[
2.0745665,
0,
1.2703056119216638e-16
]
] | [
[
4.149133,
0,
2.5406112238433275e-16
],
[
-2.5406112238433275e-16,
4.149133,
2.5406112238433275e-16
],
[
0,
0,
4.149133
]
] | [
56,
42,
8,
8,
8
] | [
1,
1,
1
] | mp-19322 | Pm-3m | Ba-Mo-O | 0.015251 | 0 | null | 0.028023 | 3,016.132817 | 141.713135 |
[
[
1.7283911748657022,
1.3991792527937803,
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],
[
3.375331675014305,
-1.0631835453397038,
0.49549674563205287
],
[
5.231922575923744,
0.14432258015377705,
-2.509059339469445
],
[
1.6445863463260249,
0.870935407078783,
-0.1712869823713159
... | [
[
2.034571096995758,
4.924725596266968,
2.6652748842581926
],
[
3.293881000297206,
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0.6273099105894495
],
[
0,
0,
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]
] | [
56,
56,
42,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003478545> | I4mm | Ba-Mo-O | 0.048047 | null | null | 0 | 2,619.192793 | 67.064705 |
[
[
1.9276859845076955,
3.160591224993863,
7.20304863
],
[
1.803918157085033e-8,
3.2184075354188137,
2.4010162100000003
],
[
0,
0,
4.80203242
],
[
0,
0,
0
],
[
-3.537211531156075e-10,
0.9198018650611767,
7.20304863
],
[
1.927686002900... | [
[
3.85537201,
0,
2.3607344957843986e-16
],
[
-1.9276860074531228,
6.378998760412676,
4.0804635250760325e-16
],
[
0,
0,
9.60406484
]
] | [
38,
38,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182512> | Cmcm | S-Sn-Sr | 0.060647 | null | null | -0.000367 | 1,814.696306 | 43.969151 |
[
[
0,
0,
-5.596002
],
[
0,
0,
0
],
[
0,
0,
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[
0,
0,
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],
[
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0.9661730982065619,
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],
[
-1.6734608950000003,
-0.9661730982065625,
-4.3383117425040005
... | [
[
-1.6734608950000005,
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],
[
-1.6734608949999996,
2.8985192946196863,
2.049398528560015e-16
],
[
0,
0,
-11.192004
]
] | [
28,
28,
42,
42,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-10208 | P6_3/mmc | Mo-Ni-P | 0 | 0 | 189.322701 | -0.000046 | 4,212.995566 | 198.722839 |
[
[
-1.779613655,
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[
-1.779613655,
1.027460422767784,
-14.12227667188588
],
[
-1.779613655,
1.027460422767784,
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],
[
-1.779613655,
1.027460422767784,
-17.740336747069403
],
[
-1.779613655,... | [
[
-1.7796136550000003,
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],
[
-1.7796136549999995,
3.0823812683033514,
2.179398166314672e-16
],
[
0,
0,
-23.37383854
]
] | [
52,
52,
52,
52,
52,
52,
42,
42,
74
] | [
1,
1,
1
] | alex<agm003266753> | P-6m2 | Mo-Te-W | 0.009225 | null | null | 0.00001 | 4,870.60246 | 19.401695 |
[
[
0.8741335766392099,
1.2561369190508684,
-5.0579995
],
[
0.8741335766392099,
1.2561369190508684,
-10.115999
],
[
4.422160853632746,
2.874564387687791,
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],
[
1.1588866901145913,
5.145445430071145,
-2.5289997499999997
],
[
0.9140981403257... | [
[
-2.227290802133778,
6.010627118806372,
3.9250103138962407e-16
],
[
6.41002829,
0,
3.9250103138962407e-16
],
[
0,
0,
-10.115999
]
] | [
38,
38,
38,
38,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-30294 | Ama2 | S-Sn-Sr | 0 | 2.4784 | null | 0 | 1,998.806281 | 34.953186 |
[
[
2.00015219,
3.519441114942493,
-1.0799464005366675
],
[
2.00015219,
0,
3.68140598
],
[
0,
0,
0
],
[
-3.358553755039807e-16,
5.484934525412817,
-0.057600885886981604
],
[
-9.515185411621092e-17,
1.5539477044721686,
5.260520044813647
],
... | [
[
4.00030438,
0,
2.449479977291069e-16
],
[
-4.310072296201916e-16,
7.038882229884986,
-2.1598928010733354
],
[
0,
0,
7.36281196
]
] | [
38,
38,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182815> | Cmmm | S-Sn-Sr | 0.040057 | null | null | 0.000018 | 1,998.806281 | 49.454113 |
[
[
5.25180954,
4.819072859390986,
-1.068575615450879
],
[
1.7506031799999997,
1.902730441622878,
7.212326190855527
],
[
1.75060318,
1.7111555522062663,
3.1023127094704117
],
[
5.25180954,
5.010647748807598,
3.0414378659342356
],
[
5.25180954,
1.... | [
[
7.00241272,
0,
4.2877411619283555e-16
],
[
-4.1159174485423707e-16,
6.721803301013864,
-2.1331871645953524
],
[
0,
0,
8.27693774
]
] | [
38,
38,
38,
38,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003446966> | P2_1/m | S-Sn-Sr | 0.040125 | null | null | 0.000035 | 1,998.806281 | 32.381489 |
[
[
-9.921932846962996,
-5.413513099566297,
-0.022023704842795946
],
[
-6.052051858158907,
-4.041076207744187,
-1.2525146643408893
],
[
-7.721686498506696,
-2.7068297645629475,
2.469251313143917
],
[
-3.8518055097026083,
-1.3343928727408376,
1.23876035364582... | [
[
-5.5240036744356,
0,
-2.4781428870714124
],
[
-2.762001836880894,
-6.747905972307135,
-1.2390714423763753
],
[
-5.5240036744356,
0,
4.917679392928587
]
] | [
38,
38,
38,
38,
50,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003659587> | I4 | S-Sn-Sr | 0.009902 | null | null | 0 | 2,226.636379 | 44.15126 |
[
[
3.3020682674999993,
4.578814045173425,
1.168123577182579
],
[
1.1006894225,
1.4693610848265743,
16.72278280281742
],
[
3.3020682674999997,
1.5547264801734253,
7.777329612817422
],
[
1.1006894224999997,
4.493448649826574,
10.113576767182579
],
[
3... | [
[
4.40275769,
0,
2.695911556239947e-16
],
[
-3.703439156818563e-16,
6.04817513,
3.703439156818563e-16
],
[
0,
0,
17.89090638
]
] | [
38,
38,
38,
38,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003625196> | Pnma | S-Sn-Sr | 0.095948 | null | null | 0.000033 | 1,911.284478 | 36.880783 |
[
[
1.9998217253377322,
1.4054749871227492,
10.05232224
],
[
-1.878657563410343e-8,
5.015772988173301,
3.3507740800000003
],
[
4.084972640325045e-10,
1.6910360395690933,
5.803483073245824
],
[
1.9998217061426595,
4.730211935726957,
12.505031233245823
],
... | [
[
3.99964341,
0,
2.4490752498936524e-16
],
[
-1.999821703448843,
6.42124797529605,
4.1181519874571543e-16
],
[
0,
0,
13.40309632
]
] | [
38,
38,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003449792> | Cmcm | S-Sn-Sr | 0.050381 | null | null | 0 | 1,700.842709 | 32.728294 |
[
[
0.0013463699020620072,
4.265368232205818,
2.125372842540351
],
[
-0.0013463079290986653,
4.265368232205818,
6.37612903754035
],
[
3.0253320140469397,
2.1207136291666315,
-0.00028445154226984444
],
[
3.02263933621578,
2.1207136291666315,
4.250471743457731... | [
[
6.04797141,
0,
3.703314414295602e-16
],
[
-3.0239857038821585,
6.38608186137245,
-2.1256678040019197
],
[
0,
0,
8.50151239
]
] | [
38,
38,
38,
38,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003417844> | C2/c | S-Sn-Sr | 0.019425 | null | null | 0.000063 | 2,080.895564 | 44.285744 |
[
[
1.7076928019396673,
2.9578106960234583,
-6.0376057994646235
],
[
0,
0,
-3.62256348
],
[
-5.123078404683294,
-2.957810696023458,
-3.6225634808030662
],
[
3.4153856027436267,
6.562685030869896e-34,
-1.2075211597323114
],
[
-1.079538496341833,
1... | [
[
-3.4153856038793333,
-5.915621392046916,
-2.4150423210707546
],
[
-3.41538560160792,
5.915621392046916,
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],
[
6.830771205487253,
0,
-2.415042319464623
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-1189162 | Im-3m | Er-Ge-Ir | 0 | 0 | null | 0.000131 | 6,181.179157 | 159.310364 |
[
[
-3.0092200794091784,
-2.2999192480135107,
-3.5876871463009747
],
[
-3.4318815077549845,
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],
[
-1.1333092448896005,
2.299919248013509,
-4.912301773079773
],
[
-3.887788312647679,
-2.0557174027854375,
-7.39582010666317... | [
[
-4.142529324298779,
0,
0.9557162806192538
],
[
-0.9653888281948937,
7.790526549737517,
-4.184454750060913
],
[
0.9653888281948937,
-7.790526549737517,
-5.271250449939088
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-18606 | Immm | Er-Ge-Ir | 0 | 0 | null | -0.00002 | 5,039.483632 | 116.624779 |
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