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{
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"results": [
{
"id": "mp-1218039",
"created_at": "2022-09-04T14:40:52.022117Z",
"structure_string": "Ta4 Si2 Ni6\n1.0\n2.426478 -4.202783 0.000000\n2.426478 4.202783 0.000000\n0.000000 0.000000 7.669350\nTa Si Ni\n4 2 6\ndirect\n0.333333 0.666667 0.942383 Ta\n0.666667 0.333333 0.057617 Ta\n0.666667 0.333333 0.442383 Ta\n0.333333 0.666667 0.557617 Ta\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.831526 0.168474 0.750000 Ni\n0.831526 0.663051 0.750000 Ni\n0.336949 0.168474 0.750000 Ni\n0.168474 0.831526 0.250000 Ni\n0.168474 0.336949 0.250000 Ni\n0.663051 0.831526 0.250000 Ni\n",
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"volume": 156.42345654148838,
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"formula_full": "Ta4 Si2 Ni6",
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},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
"structure_string": "Ta4 Si4 H132 C44 N20 Cl4\n1.0\n10.435975 0.000000 -1.843440\n0.000000 12.983762 0.000000\n-0.043833 0.000000 16.393015\nTa Si H C N Cl\n4 4 132 44 20 4\ndirect\n0.641618 0.208238 0.339587 Ta\n0.141618 0.291762 0.839587 Ta\n0.358382 0.791762 0.660413 Ta\n0.858382 0.708238 0.160413 Ta\n0.326724 0.323636 0.326650 Si\n0.826724 0.176364 0.826650 Si\n0.673276 0.676364 0.673350 Si\n0.173276 0.823636 0.173350 Si\n0.530585 0.252718 0.105329 H\n0.030585 0.247282 0.605329 H\n0.469415 0.747282 0.894671 H\n0.969415 0.752718 0.394671 H\n0.477142 0.153541 0.167551 H\n0.977142 0.346459 0.667551 H\n0.522858 0.846459 0.832449 H\n0.022858 0.653541 0.332449 H\n0.603752 0.128937 0.111867 H\n0.103752 0.371063 0.611867 H\n0.396248 0.871063 0.888133 H\n0.896248 0.628937 0.388133 H\n0.728982 0.332023 0.142119 H\n0.228982 0.167977 0.642119 H\n0.271018 0.667977 0.857881 H\n0.771018 0.832023 0.357881 H\n0.809376 0.211323 0.152769 H\n0.309376 0.288677 0.652769 H\n0.190624 0.788677 0.847231 H\n0.690624 0.711323 0.347231 H\n0.834309 0.301813 0.236281 H\n0.334309 0.198187 0.736281 H\n0.165691 0.698187 0.763719 H\n0.665691 0.801813 0.263719 H\n0.873296 0.093415 0.530663 H\n0.373296 0.406585 0.030663 H\n0.126704 0.906585 0.469337 H\n0.626704 0.593415 0.969337 H\n0.785648 0.987624 0.480256 H\n0.285648 0.512376 0.980256 H\n0.214352 0.012376 0.519744 H\n0.714352 0.487624 0.019744 H\n0.702352 0.092670 0.516603 H\n0.202352 0.407330 0.016603 H\n0.297648 0.907330 0.483397 H\n0.797648 0.592670 0.983397 H\n0.979497 0.110552 0.412844 H\n0.479497 0.389448 0.912844 H\n0.020503 0.889448 0.587156 H\n0.520503 0.610552 0.087156 H\n0.889291 0.127341 0.311110 H\n0.389291 0.372659 0.811110 H\n0.110709 0.872659 0.688890 H\n0.610709 0.627341 0.188890 H\n0.887952 0.006365 0.362196 H\n0.387952 0.493635 0.862196 H\n0.112048 0.993635 0.637804 H\n0.612048 0.506365 0.137804 H\n0.349634 0.191314 0.487231 H\n0.849634 0.308686 0.987231 H\n0.650366 0.808686 0.512769 H\n0.150366 0.691314 0.012769 H\n0.483519 0.113244 0.529290 H\n0.983519 0.386756 0.029290 H\n0.516481 0.886756 0.470710 H\n0.016481 0.613244 0.970710 H\n0.407556 0.094783 0.423614 H\n0.907556 0.405217 0.923614 H\n0.592444 0.905217 0.576386 H\n0.092444 0.594783 0.076386 H\n0.480088 0.340598 0.531007 H\n0.980088 0.159402 0.031007 H\n0.519912 0.659402 0.468993 H\n0.019912 0.840598 0.968993 H\n0.624738 0.361385 0.489977 H\n0.124738 0.138615 0.989977 H\n0.375262 0.638615 0.510023 H\n0.875262 0.861385 0.010023 H\n0.619095 0.263741 0.566300 H\n0.119095 0.236259 0.066300 H\n0.380905 0.736259 0.433700 H\n0.880905 0.763741 0.933700 H\n0.868536 0.407415 0.470127 H\n0.368536 0.092585 0.970127 H\n0.131464 0.592585 0.529873 H\n0.631464 0.907415 0.029873 H\n0.945119 0.379572 0.384737 H\n0.445119 0.120428 0.884737 H\n0.054881 0.620428 0.615263 H\n0.554881 0.879572 0.115263 H\n0.909205 0.277408 0.450483 H\n0.409205 0.222592 0.950483 H\n0.090795 0.722592 0.549517 H\n0.590795 0.777408 0.049517 H\n0.776250 0.474091 0.303718 H\n0.276250 0.025909 0.803718 H\n0.223750 0.525909 0.696282 H\n0.723750 0.974091 0.196282 H\n0.683401 0.488107 0.383948 H\n0.183401 0.011893 0.883948 H\n0.316599 0.511893 0.616052 H\n0.816599 0.988107 0.116052 H\n0.615162 0.428351 0.288390 H\n0.115162 0.071649 0.788390 H\n0.384838 0.571649 0.711610 H\n0.884838 0.928351 0.211610 H\n0.336976 0.472702 0.425483 H\n0.836976 0.027298 0.925483 H\n0.663024 0.527298 0.574517 H\n0.163024 0.972702 0.074517 H\n0.241873 0.371642 0.456468 H\n0.741873 0.128358 0.956468 H\n0.758127 0.628358 0.543532 H\n0.258127 0.871642 0.043532 H\n0.179659 0.449895 0.369766 H\n0.679659 0.050105 0.869766 H\n0.820341 0.550105 0.630234 H\n0.320341 0.949895 0.130234 H\n0.233972 0.166060 0.251824 H\n0.733972 0.333940 0.751824 H\n0.766028 0.833940 0.748176 H\n0.266028 0.666060 0.248176 H\n0.112970 0.257505 0.264672 H\n0.612970 0.242495 0.764672 H\n0.887030 0.742495 0.735328 H\n0.387030 0.757505 0.235328 H\n0.181226 0.176517 0.348414 H\n0.681226 0.323483 0.848414 H\n0.818774 0.823483 0.651586 H\n0.318774 0.676517 0.151586 H\n0.400859 0.468985 0.246644 H\n0.900859 0.031015 0.746644 H\n0.599141 0.531015 0.753356 H\n0.099141 0.968985 0.253356 H\n0.247731 0.422319 0.200316 H\n0.747731 0.077681 0.700316 H\n0.752269 0.577681 0.799684 H\n0.252269 0.922319 0.299684 H\n0.388312 0.352896 0.187728 H\n0.888312 0.147104 0.687728 H\n0.611688 0.647104 0.812272 H\n0.111688 0.852896 0.312272 H\n0.561464 0.187702 0.147799 C\n0.061464 0.312298 0.647799 C\n0.438536 0.812298 0.852201 C\n0.938536 0.687702 0.352201 C\n0.762247 0.269562 0.186579 C\n0.262247 0.230438 0.686579 C\n0.237753 0.730438 0.813421 C\n0.737753 0.769562 0.313421 C\n0.784465 0.072398 0.487534 C\n0.284465 0.427602 0.987534 C\n0.215535 0.927602 0.512466 C\n0.715535 0.572398 0.012466 C\n0.888409 0.090744 0.371497 C\n0.388409 0.409256 0.871497 C\n0.111591 0.909256 0.628503 C\n0.611591 0.590744 0.128503 C\n0.435267 0.151849 0.472654 C\n0.935267 0.348151 0.972654 C\n0.564733 0.848151 0.527346 C\n0.064733 0.651849 0.027346 C\n0.564075 0.303379 0.512238 C\n0.064075 0.196621 0.012238 C\n0.435925 0.696621 0.487762 C\n0.935925 0.803379 0.987762 C\n0.874057 0.349972 0.420902 C\n0.374057 0.150028 0.920902 C\n0.125943 0.650028 0.579098 C\n0.625943 0.849972 0.079098 C\n0.703496 0.436139 0.334108 C\n0.203496 0.063861 0.834108 C\n0.296504 0.563861 0.665892 C\n0.796504 0.936139 0.165892 C\n0.267156 0.412169 0.402686 C\n0.767156 0.087831 0.902686 C\n0.732844 0.587831 0.597314 C\n0.232844 0.912169 0.097314 C\n0.202524 0.220737 0.295357 C\n0.702524 0.279263 0.795357 C\n0.797476 0.779263 0.704643 C\n0.297476 0.720737 0.204643 C\n0.343997 0.398641 0.231495 C\n0.843997 0.101359 0.731495 C\n0.656003 0.601359 0.768505 C\n0.156003 0.898641 0.268505 C\n0.479875 0.272997 0.365932 N\n0.979875 0.227003 0.865932 N\n0.520125 0.727003 0.634068 N\n0.020125 0.772997 0.134068 N\n0.523704 0.227202 0.446006 N\n0.023704 0.272798 0.946006 N\n0.476296 0.772798 0.553994 N\n0.976296 0.727202 0.053994 N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
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"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
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"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
},
{
"id": "mp-21316",
"created_at": "2022-09-04T14:46:14.604165Z",
"structure_string": "Ta4 Si4 Ir4\n1.0\n3.814279 0.000000 0.000000\n0.000000 6.431281 0.000000\n0.000000 0.000000 7.327521\nTa Si Ir\n4 4 4\ndirect\n0.750000 0.524226 0.827822 Ta\n0.250000 0.975774 0.327822 Ta\n0.750000 0.024226 0.672178 Ta\n0.250000 0.475774 0.172178 Ta\n0.250000 0.232601 0.876019 Si\n0.250000 0.732601 0.623981 Si\n0.750000 0.767399 0.123981 Si\n0.750000 0.267399 0.376019 Si\n0.250000 0.854614 0.935104 Ir\n0.250000 0.354614 0.564896 Ir\n0.750000 0.645386 0.435104 Ir\n0.750000 0.145386 0.064896 Ir\n",
"nsites": 12,
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"formula_full": "Ta4 Si4 Ir4",
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"updated_at": "2021-11-28T01:37:24.016000Z",
"spacegroup": 62
},
{
"id": "mp-1208557",
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"structure_string": "Ta4 Si4 Ni4\n1.0\n3.683235 0.000000 0.000000\n0.000000 6.213513 0.000000\n0.000000 0.000000 7.079740\nTa Si Ni\n4 4 4\ndirect\n0.250000 0.520147 0.175195 Ta\n0.750000 0.479853 0.824805 Ta\n0.750000 0.979853 0.675195 Ta\n0.250000 0.020147 0.324805 Ta\n0.250000 0.779782 0.881434 Si\n0.750000 0.220218 0.118566 Si\n0.750000 0.720218 0.381434 Si\n0.250000 0.279782 0.618566 Si\n0.250000 0.653514 0.566998 Ni\n0.750000 0.346486 0.433002 Ni\n0.750000 0.846486 0.066998 Ni\n0.250000 0.153514 0.933002 Ni\n",
"nsites": 12,
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"formula_full": "Ta4 Si4 Ni4",
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{
"id": "mp-1208554",
"created_at": "2022-09-04T14:47:22.077201Z",
"structure_string": "Ta4 Si4 Pt4\n1.0\n3.856239 0.000000 0.000000\n0.000000 6.451746 0.000000\n0.000000 0.000000 7.429028\nTa Si Pt\n4 4 4\ndirect\n0.250000 0.525905 0.164531 Ta\n0.750000 0.474095 0.835469 Ta\n0.750000 0.974095 0.664531 Ta\n0.250000 0.025905 0.335469 Ta\n0.250000 0.767702 0.875026 Si\n0.750000 0.232298 0.124974 Si\n0.750000 0.732298 0.375026 Si\n0.250000 0.267702 0.624974 Si\n0.250000 0.652912 0.567572 Pt\n0.750000 0.347088 0.432428 Pt\n0.750000 0.847088 0.067572 Pt\n0.250000 0.152912 0.932428 Pt\n",
"nsites": 12,
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],
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"density": 14.52256799359755,
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"formula_full": "Ta4 Si4 Pt4",
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{
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"structure_string": "Ta4 Si4 Rh4\n1.0\n3.769304 0.000000 0.000000\n0.000000 6.416604 0.000000\n0.000000 0.000000 7.350515\nTa Si Rh\n4 4 4\ndirect\n0.250000 0.525730 0.673029 Ta\n0.750000 0.474270 0.326971 Ta\n0.250000 0.025730 0.826971 Ta\n0.750000 0.974270 0.173029 Ta\n0.250000 0.267083 0.124631 Si\n0.750000 0.732917 0.875369 Si\n0.250000 0.767083 0.375369 Si\n0.750000 0.232917 0.624631 Si\n0.750000 0.855003 0.563716 Rh\n0.250000 0.144997 0.436284 Rh\n0.750000 0.355003 0.936284 Rh\n0.250000 0.644997 0.063716 Rh\n",
"nsites": 12,
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"density": 11.65452092838909,
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"formula_full": "Ta4 Si4 Rh4",
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"spacegroup": 62
},
{
"id": "mp-1217785",
"created_at": "2022-09-04T14:44:53.908518Z",
"structure_string": "Ta4 Si6 Mo6\n1.0\n0.000000 0.000000 5.041317\n-4.872600 4.926364 2.520658\n-4.872600 -4.926364 -2.520658\nTa Si Mo\n4 6 6\ndirect\n0.421119 0.852445 0.694682 Ta\n0.578881 0.147555 0.305318 Ta\n0.921119 0.305318 0.147555 Ta\n0.078881 0.694682 0.852445 Ta\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n0.334712 0.501539 0.170964 Si\n0.665288 0.498461 0.829036 Si\n0.834712 0.829036 0.498461 Si\n0.165288 0.170964 0.501539 Si\n0.718945 0.705307 0.143196 Mo\n0.281055 0.294693 0.856804 Mo\n0.781055 0.143196 0.705307 Mo\n0.218945 0.856804 0.294693 Mo\n0.250000 0.500000 0.500000 Mo\n0.750000 0.500000 0.500000 Mo\n",
"nsites": 16,
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"elements": [
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"Si",
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],
"chemical_system": "Mo-Si-Ta",
"density": 10.071577017219424,
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"volume": 242.0255754281424,
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"formula_full": "Ta4 Si6 Mo6",
"formula_reduced": "Ta2(SiMo)3",
"formula_anonymous": "A2B3C3",
"energy": -152.40074336,
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{
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{
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],
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"formula_full": "Ta4 Si8 P4 H72 C24 N8 Cl24",
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"updated_at": "2021-11-28T01:35:25.358000Z",
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{
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"structure_string": "Ta4 Sn1 O12\n1.0\n4.739430 -0.020508 -1.714913\n-0.156003 5.544748 -0.462694\n0.866304 -0.412658 9.151791\nTa Sn O\n4 1 12\ndirect\n0.061261 0.358801 0.649176 Ta\n0.423987 0.141199 0.347241 Ta\n0.558483 0.859482 0.655923 Ta\n0.918223 0.645682 0.347538 Ta\n0.960531 0.242558 0.001139 Sn\n0.021402 0.440042 0.850525 O\n0.141423 0.333063 0.431944 O\n0.203798 0.058052 0.143587 O\n0.270856 0.089094 0.692178 O\n0.282562 0.833595 0.433231 O\n0.384882 0.592059 0.698450 O\n0.596342 0.412605 0.309375 O\n0.700414 0.165704 0.566727 O\n0.706268 0.912359 0.299445 O\n0.760818 0.969730 0.858968 O\n0.842581 0.668864 0.567249 O\n0.936667 0.527111 0.147307 O\n",
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"formula_full": "Ta4 Sn1 O12",
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{
"id": "mp-35718",
"created_at": "2022-09-04T14:41:05.655391Z",
"structure_string": "Ta4 Sn1 O12\n1.0\n-3.969604 3.969604 3.969604\n3.969604 -3.969604 3.969604\n3.969604 3.969604 -3.969604\nTa Sn O\n4 1 12\ndirect\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Sn\n0.756993 0.756993 0.513987 O\n0.243007 0.756993 0.000000 O\n0.486013 0.243007 0.243007 O\n0.000000 0.243007 0.756993 O\n0.756993 0.243007 0.000000 O\n0.243007 0.243007 0.486013 O\n0.243007 0.486013 0.243007 O\n0.756993 0.513987 0.756993 O\n0.513987 0.756993 0.756993 O\n0.000000 0.756993 0.243007 O\n0.243007 0.000000 0.756993 O\n0.756993 0.000000 0.243007 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ta",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ta",
"density": 6.865555194889881,
"density_atomic": 0.06794341572497863,
"volume": 250.20820367366582,
"volume_molar": 8.863464834291557,
"formula_full": "Ta4 Sn1 O12",
"formula_reduced": "Ta4SnO12",
"formula_anonymous": "AB4C12",
"energy": -159.49483924,
"energy_per_atom": -9.382049367058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.25083924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5645559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.346000Z",
"spacegroup": 229
},
{
"id": "mp-556489",
"created_at": "2022-09-04T14:43:52.368105Z",
"structure_string": "Ta4 Sn2 O12\n1.0\n2.461580 8.716340 0.000000\n-2.461580 8.716340 0.000000\n0.000000 0.140564 5.620158\nTa Sn O\n4 2 12\ndirect\n0.925363 0.413881 0.836732 Ta\n0.413881 0.925363 0.336732 Ta\n0.584777 0.073427 0.665226 Ta\n0.073427 0.584777 0.165226 Ta\n0.768583 0.229226 0.263323 Sn\n0.229226 0.768583 0.763323 Sn\n0.320558 0.391680 0.424741 O\n0.686170 0.602053 0.570799 O\n0.279424 0.158297 0.647336 O\n0.391680 0.320558 0.924741 O\n0.156997 0.989274 0.405585 O\n0.844389 0.009085 0.600421 O\n0.989274 0.156997 0.905585 O\n0.721940 0.840223 0.353562 O\n0.009085 0.844389 0.100421 O\n0.158297 0.279424 0.147336 O\n0.840223 0.721940 0.853562 O\n0.602053 0.686170 0.070799 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ta",
"density": 7.940150241922997,
"density_atomic": 0.074635572274026,
"volume": 241.17186284728467,
"volume_molar": 8.068727252320905,
"formula_full": "Ta4 Sn2 O12",
"formula_reduced": "Ta2SnO6",
"formula_anonymous": "AB2C6",
"energy": -168.56277639,
"energy_per_atom": -9.364598688333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.31877639,
"band_gap": 2.2854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.491000Z",
"spacegroup": 9
}
]
}