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{
"id": "mp-756213",
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"structure_string": "Li8 Bi1 S6\n1.0\n6.731299 -3.466529 0.000000\n6.731299 3.466529 0.000000\n4.946083 0.000000 5.732667\nLi Bi S\n8 1 6\ndirect\n0.784325 0.103493 0.476589 Li\n0.896507 0.523411 0.215675 Li\n0.523411 0.215675 0.896507 Li\n0.345728 0.345728 0.345728 Li\n0.654272 0.654272 0.654272 Li\n0.476589 0.784325 0.103493 Li\n0.103493 0.476589 0.784325 Li\n0.215675 0.896507 0.523411 Li\n0.000000 0.000000 0.000000 Bi\n0.902087 0.248529 0.600756 S\n0.751471 0.399244 0.097913 S\n0.399244 0.097913 0.751471 S\n0.600756 0.902087 0.248529 S\n0.248529 0.600756 0.902087 S\n0.097913 0.751471 0.399244 S\n",
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{
"id": "mp-1223998",
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"structure_string": "In1 Bi3 Se6\n1.0\n19.565760 -2.078284 0.000000\n19.565760 2.078284 0.000000\n19.345003 0.000000 3.592917\nIn Bi Se\n1 3 6\ndirect\n0.199971 0.199971 0.199971 In\n0.699992 0.699992 0.699992 Bi\n0.299557 0.299557 0.299557 Bi\n0.801732 0.801732 0.801732 Bi\n0.605786 0.605786 0.605786 Se\n0.107979 0.107979 0.107979 Se\n0.888752 0.888752 0.888752 Se\n0.393948 0.393948 0.393948 Se\n0.999978 0.999978 0.999978 Se\n0.502304 0.502304 0.502304 Se\n",
"nsites": 10,
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"formula_full": "In1 Bi3 Se6",
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"spacegroup": 160
},
{
"id": "mp-5488",
"created_at": "2022-09-04T14:46:54.925757Z",
"structure_string": "Li2 In2 O4\n1.0\n-2.192010 2.192010 4.745201\n2.192010 -2.192010 4.745201\n2.192010 2.192010 -4.745201\nLi In O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.267698 0.267698 0.000000 O\n0.017698 0.517698 0.500000 O\n0.732302 0.732302 0.000000 O\n0.482302 0.982302 0.500000 O\n",
"nsites": 8,
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"density_atomic": 0.08771832300349286,
"volume": 91.20101395100141,
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"formula_full": "Li2 In2 O4",
"formula_reduced": "LiInO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:50.132000Z",
"spacegroup": 141
},
{
"id": "mp-1225966",
"created_at": "2022-09-04T14:47:04.967458Z",
"structure_string": "Eu2 Cu5 Ni5\n1.0\n4.004938 0.000000 0.000000\n0.000000 5.069784 0.000000\n0.000000 0.000000 8.794042\nEu Cu Ni\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.333067 Cu\n0.000000 0.000000 0.831705 Cu\n0.000000 0.000000 0.168295 Cu\n0.000000 0.500000 0.666933 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ni\n0.500000 0.750373 0.250924 Ni\n0.500000 0.249627 0.749076 Ni\n0.500000 0.249627 0.250924 Ni\n0.500000 0.750373 0.749076 Ni\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-Eu-Ni",
"density": 8.510512779728527,
"density_atomic": 0.06720590859217986,
"volume": 178.55572897345417,
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"formula_full": "Eu2 Cu5 Ni5",
"formula_reduced": "Eu2(CuNi)5",
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"updated_at": "2021-11-28T01:37:50.139000Z",
"spacegroup": 47
},
{
"id": "mp-1201755",
"created_at": "2022-09-04T14:46:58.798155Z",
"structure_string": "Na4 Mg2 S4 O24\n1.0\n8.643994 0.000000 0.000000\n0.000000 5.177716 0.000000\n0.000000 1.399909 11.352305\nNa Mg S O\n4 2 4 24\ndirect\n0.433959 0.115477 0.139096 Na\n0.933959 0.884523 0.360904 Na\n0.566041 0.884523 0.860904 Na\n0.066041 0.115477 0.639096 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.209399 0.368249 0.362639 S\n0.709399 0.631751 0.137361 S\n0.790601 0.631751 0.637361 S\n0.290601 0.368249 0.862639 S\n0.213575 0.322290 0.234377 O\n0.713575 0.677710 0.265623 O\n0.786425 0.677710 0.765623 O\n0.286425 0.322290 0.734377 O\n0.361678 0.298060 0.418204 O\n0.861678 0.701940 0.081796 O\n0.638322 0.701940 0.581796 O\n0.138322 0.298060 0.918204 O\n0.083514 0.222729 0.426584 O\n0.583514 0.777271 0.073416 O\n0.916486 0.777271 0.573416 O\n0.416486 0.222729 0.926584 O\n0.183150 0.653607 0.355068 O\n0.683150 0.346393 0.144932 O\n0.816850 0.346393 0.644932 O\n0.316850 0.653607 0.855068 O\n0.501938 0.908711 0.330283 O\n0.001938 0.091289 0.169717 O\n0.498062 0.091289 0.669717 O\n0.998062 0.908711 0.830283 O\n0.198091 0.892111 0.097712 O\n0.698091 0.107889 0.402288 O\n0.801909 0.107889 0.902288 O\n0.301909 0.892111 0.597712 O\n",
"nsites": 34,
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"elements": [
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"Mg",
"S",
"O"
],
"chemical_system": "Mg-Na-O-S",
"density": 2.1335472953723826,
"density_atomic": 0.06691788158426426,
"volume": 508.08542044455726,
"volume_molar": 8.99929976476737,
"formula_full": "Na4 Mg2 S4 O24",
"formula_reduced": "Na2Mg(SO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -187.31731359,
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"spacegroup": 14
},
{
"id": "mp-1188961",
"created_at": "2022-09-04T14:46:59.783054Z",
"structure_string": "Tm12 Ga2 Ni4\n1.0\n-4.627679 -4.658453 4.870172\n-4.627679 4.658453 -4.870172\n4.627679 -4.658453 -4.870172\nTm Ga Ni\n12 2 4\ndirect\n0.699204 0.263139 0.962342 Tm\n0.300796 0.736861 0.037658 Tm\n0.699204 0.736861 0.436065 Tm\n0.300796 0.263139 0.563935 Tm\n0.802958 0.126210 0.323252 Tm\n0.802958 0.479706 0.676748 Tm\n0.197042 0.873790 0.676748 Tm\n0.197042 0.520294 0.323252 Tm\n0.600814 0.783006 0.817809 Tm\n0.965197 0.783006 0.182191 Tm\n0.034803 0.216994 0.817809 Tm\n0.399186 0.216994 0.182191 Tm\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.856116 0.500000 0.356116 Ni\n0.143884 0.500000 0.643884 Ni\n0.000000 0.121967 0.121967 Ni\n0.000000 0.878033 0.878033 Ni\n",
"nsites": 18,
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"elements": [
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"Ga",
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],
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"density": 9.495324595495081,
"density_atomic": 0.04286109575918049,
"volume": 419.9612651327177,
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"formula_full": "Tm12 Ga2 Ni4",
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"energy": -89.90640487,
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"spacegroup": 71
},
{
"id": "mp-1195188",
"created_at": "2022-09-04T14:46:58.661121Z",
"structure_string": "Ca6 Si16 P28\n1.0\n13.533496 0.000000 0.000000\n0.000000 6.257722 0.000000\n0.000000 0.204086 12.215043\nCa Si P\n6 16 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.343496 0.321623 0.167454 Ca\n0.843496 0.178377 0.832546 Ca\n0.656504 0.678377 0.832546 Ca\n0.156504 0.821623 0.167454 Ca\n0.687138 0.036586 0.583822 Si\n0.187138 0.463414 0.416178 Si\n0.312862 0.963414 0.416178 Si\n0.812862 0.536586 0.583822 Si\n0.686029 0.042238 0.388907 Si\n0.186029 0.457762 0.611093 Si\n0.313971 0.957762 0.611093 Si\n0.813971 0.542238 0.388907 Si\n0.687746 0.383097 0.150245 Si\n0.187746 0.116903 0.849755 Si\n0.312254 0.616903 0.849755 Si\n0.812254 0.883097 0.150245 Si\n0.954156 0.382471 0.152889 Si\n0.454156 0.117529 0.847111 Si\n0.045844 0.617529 0.847111 Si\n0.545844 0.882471 0.152889 Si\n0.952948 0.370758 0.338320 P\n0.452948 0.129242 0.661680 P\n0.047052 0.629242 0.661680 P\n0.547052 0.870758 0.338320 P\n0.552561 0.224511 0.081719 P\n0.052561 0.275489 0.918281 P\n0.447439 0.775489 0.918281 P\n0.947439 0.724511 0.081719 P\n0.947261 0.357509 0.641260 P\n0.447261 0.142491 0.358740 P\n0.052739 0.642491 0.358740 P\n0.552739 0.857509 0.641260 P\n0.105624 0.288254 0.091267 P\n0.605624 0.211746 0.908733 P\n0.894376 0.711746 0.908733 P\n0.394376 0.788254 0.091267 P\n0.820931 0.217131 0.074696 P\n0.320931 0.282869 0.925304 P\n0.179069 0.782869 0.925304 P\n0.679069 0.717131 0.074696 P\n0.671616 0.389410 0.333534 P\n0.171616 0.110590 0.666466 P\n0.328384 0.610590 0.666466 P\n0.828384 0.889410 0.333534 P\n0.677270 0.371653 0.646792 P\n0.177270 0.128347 0.353208 P\n0.322730 0.628347 0.353208 P\n0.822730 0.871653 0.646792 P\n",
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"volume": 1034.4780134602013,
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"formula_full": "Ca6 Si16 P28",
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{
"id": "mp-1196943",
"created_at": "2022-09-04T14:46:57.654541Z",
"structure_string": "La16 Zn8 Se16 O16\n1.0\n8.994159 -11.534265 0.000000\n8.994159 11.534265 0.000000\n0.000000 0.000000 5.776965\nLa Zn Se O\n16 8 16 16\ndirect\n0.568518 0.068518 0.750000 La\n0.931482 0.431482 0.250000 La\n0.431482 0.931482 0.250000 La\n0.068518 0.568518 0.750000 La\n0.680899 0.680899 0.275214 La\n0.319101 0.319101 0.724786 La\n0.819101 0.819101 0.775214 La\n0.180899 0.180899 0.224786 La\n0.807304 0.557228 0.767725 La\n0.442772 0.192696 0.232275 La\n0.942772 0.692696 0.267725 La\n0.307304 0.057228 0.732275 La\n0.192696 0.442772 0.232275 La\n0.557228 0.807304 0.767725 La\n0.057228 0.307304 0.732275 La\n0.692696 0.942772 0.267725 La\n0.069747 0.930253 0.500000 Zn\n0.569747 0.430253 0.000000 Zn\n0.930253 0.069747 0.500000 Zn\n0.430253 0.569747 0.000000 Zn\n0.310672 0.689328 0.500000 Zn\n0.810672 0.189328 0.000000 Zn\n0.689328 0.310672 0.500000 Zn\n0.189328 0.810672 0.000000 Zn\n0.333353 0.833353 0.750000 Se\n0.166647 0.666647 0.250000 Se\n0.666647 0.166647 0.250000 Se\n0.833353 0.333353 0.750000 Se\n0.915287 0.915287 0.289847 Se\n0.084713 0.084713 0.710153 Se\n0.584713 0.584713 0.789847 Se\n0.415287 0.415287 0.210153 Se\n0.042702 0.789832 0.760813 Se\n0.210168 0.957298 0.239187 Se\n0.710168 0.457298 0.260813 Se\n0.542702 0.289832 0.739187 Se\n0.957298 0.210168 0.239187 Se\n0.789832 0.042702 0.760813 Se\n0.289832 0.542702 0.739187 Se\n0.457298 0.710168 0.260813 Se\n0.940329 0.565099 0.005174 O\n0.434901 0.059671 0.994826 O\n0.934901 0.559671 0.505174 O\n0.440329 0.065099 0.494826 O\n0.059671 0.434901 0.994826 O\n0.565099 0.940329 0.005174 O\n0.065099 0.440329 0.494826 O\n0.559671 0.934901 0.505174 O\n0.688190 0.813369 0.024174 O\n0.186631 0.311810 0.975826 O\n0.686631 0.811810 0.524174 O\n0.188190 0.313369 0.475826 O\n0.311810 0.186631 0.975826 O\n0.813369 0.688190 0.024174 O\n0.313369 0.188190 0.475826 O\n0.811810 0.686631 0.524174 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 5.90879751626913,
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"volume": 1198.6164064689565,
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"formula_full": "La16 Zn8 Se16 O16",
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{
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