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{
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"results": [
{
"id": "mp-10275",
"created_at": "2022-09-04T14:39:45.237519Z",
"structure_string": "Er3 In1 C1\n1.0\n5.533707 0.000000 0.000000\n0.000000 5.533707 0.000000\n0.000000 0.000000 5.533707\nEr In C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "C-Er-In",
"density": 6.159974741033247,
"density_atomic": 0.029506759946152598,
"volume": 169.45269521711592,
"volume_molar": 20.409359655177017,
"formula_full": "Er3 In1 C1",
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},
{
"id": "mp-31037",
"created_at": "2022-09-04T14:41:46.927847Z",
"structure_string": "Cu4 Te8 I4\n1.0\n5.232337 0.000000 0.000000\n0.000000 8.653567 0.000000\n0.000000 5.660999 11.976014\nCu Te I\n4 8 4\ndirect\n0.134370 0.188628 0.249742 Cu\n0.634370 0.811372 0.250258 Cu\n0.865630 0.811372 0.750258 Cu\n0.365630 0.188628 0.749742 Cu\n0.475559 0.284216 0.350434 Te\n0.975559 0.715784 0.149566 Te\n0.524441 0.715784 0.649566 Te\n0.024441 0.284216 0.850434 Te\n0.288650 0.586415 0.346855 Te\n0.788650 0.413585 0.153145 Te\n0.711350 0.413585 0.653145 Te\n0.211350 0.586415 0.846855 Te\n0.881455 0.909008 0.386623 I\n0.381455 0.090992 0.113377 I\n0.118545 0.090992 0.613377 I\n0.618545 0.909008 0.886623 I\n",
"nsites": 16,
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"elements": [
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"Te",
"I"
],
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"density": 5.458839107636298,
"density_atomic": 0.02950644033090695,
"volume": 542.2544983591453,
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"formula_full": "Cu4 Te8 I4",
"formula_reduced": "CuTe2I",
"formula_anonymous": "ABC2",
"energy": -54.45964889,
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"updated_at": "2021-11-28T01:35:26.270000Z",
"spacegroup": 14
},
{
"id": "mp-6300",
"created_at": "2022-09-04T14:48:27.136761Z",
"structure_string": "Rb4 Hg4 Sb4 Se12\n1.0\n11.525869 0.000000 0.000000\n0.000000 8.067339 0.000000\n0.000000 2.538598 8.747678\nRb Hg Sb Se\n4 4 4 12\ndirect\n0.253654 0.019612 0.619604 Rb\n0.246346 0.019612 0.119604 Rb\n0.753654 0.980388 0.880396 Rb\n0.746346 0.980388 0.380396 Rb\n0.249296 0.589023 0.478039 Hg\n0.749296 0.410977 0.021961 Hg\n0.750704 0.410977 0.521961 Hg\n0.250704 0.589023 0.978039 Hg\n0.500164 0.443770 0.264732 Sb\n0.499836 0.556230 0.735268 Sb\n0.999836 0.443770 0.764732 Sb\n0.000164 0.556230 0.235268 Sb\n0.448173 0.762216 0.463630 Se\n0.948173 0.237784 0.036370 Se\n0.551827 0.237784 0.536370 Se\n0.051827 0.762216 0.963630 Se\n0.051194 0.764626 0.404204 Se\n0.551194 0.235374 0.095796 Se\n0.948806 0.235374 0.595796 Se\n0.225746 0.372850 0.781404 Se\n0.274254 0.372850 0.281404 Se\n0.774254 0.627150 0.218596 Se\n0.725746 0.627150 0.718596 Se\n0.448806 0.764626 0.904204 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Hg",
"Sb",
"Se"
],
"chemical_system": "Hg-Rb-Sb-Se",
"density": 5.264637858263647,
"density_atomic": 0.029506280533774094,
"volume": 813.3861525694036,
"volume_molar": 20.40969126253243,
"formula_full": "Rb4 Hg4 Sb4 Se12",
"formula_reduced": "RbHgSbSe3",
"formula_anonymous": "ABCD3",
"energy": -82.03467222,
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"updated_at": "2021-11-28T01:39:20.422000Z",
"spacegroup": 14
},
{
"id": "mp-650841",
"created_at": "2022-09-04T14:43:18.383978Z",
"structure_string": "Ga12 Br24\n1.0\n6.972263 -10.953775 0.000000\n6.972263 10.953775 0.000000\n-10.236669 0.000000 7.988007\nGa Br\n12 24\ndirect\n0.396219 0.616441 0.198285 Ga\n0.369288 0.198039 0.585413 Ga\n0.198285 0.396219 0.616441 Ga\n0.116441 0.896219 0.698285 Ga\n0.616441 0.198285 0.396219 Ga\n0.085413 0.698039 0.869288 Ga\n0.869288 0.085413 0.698039 Ga\n0.698285 0.116441 0.896219 Ga\n0.896219 0.698285 0.116441 Ga\n0.585413 0.369288 0.198039 Ga\n0.198039 0.585413 0.369288 Ga\n0.698039 0.869288 0.085413 Ga\n0.456352 0.421593 0.621210 Br\n0.421593 0.621210 0.456352 Br\n0.027347 0.566017 0.629378 Br\n0.129378 0.066017 0.527347 Br\n0.921593 0.956352 0.121210 Br\n0.356628 0.301917 0.000385 Br\n0.581582 0.294652 0.833554 Br\n0.856628 0.500385 0.801917 Br\n0.333554 0.794652 0.081582 Br\n0.066017 0.527347 0.129378 Br\n0.621210 0.456352 0.421593 Br\n0.000385 0.356628 0.301917 Br\n0.294652 0.833554 0.581582 Br\n0.566017 0.629378 0.027347 Br\n0.527347 0.129378 0.066017 Br\n0.794652 0.081582 0.333554 Br\n0.500385 0.801917 0.856628 Br\n0.121210 0.921593 0.956352 Br\n0.081582 0.333554 0.794652 Br\n0.833554 0.581582 0.294652 Br\n0.956352 0.121210 0.921593 Br\n0.629378 0.027347 0.566017 Br\n0.301917 0.000385 0.356628 Br\n0.801917 0.856628 0.500385 Br\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ga",
"Br"
],
"chemical_system": "Br-Ga",
"density": 3.7485705010480577,
"density_atomic": 0.02950505929120211,
"volume": 1220.1297290981743,
"volume_molar": 20.410536039138535,
"formula_full": "Ga12 Br24",
"formula_reduced": "GaBr2",
"formula_anonymous": "AB2",
"energy": -116.05240594,
"energy_per_atom": -3.223677942777778,
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"energy_uncorrected": -103.23640594,
"band_gap": 3.3479,
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"updated_at": "2021-11-28T01:36:08.887000Z",
"spacegroup": 161
},
{
"id": "mp-561370",
"created_at": "2022-09-04T14:40:08.473914Z",
"structure_string": "S88\n1.0\n9.021433 0.000000 0.000000\n0.000000 16.270058 0.000000\n0.000000 0.000000 20.320624\nS\n88\ndirect\n0.982183 0.413864 0.392798 S\n0.286720 0.258133 0.975883 S\n0.660080 0.083584 0.094482 S\n0.478349 0.161273 0.219390 S\n0.904131 0.428256 0.986311 S\n0.459411 0.855907 0.394415 S\n0.586922 0.178572 0.627122 S\n0.543724 0.582073 0.140759 S\n0.644541 0.719694 0.884440 S\n0.422342 0.221678 0.687826 S\n0.929837 0.530931 0.425372 S\n0.541788 0.449009 0.943673 S\n0.456276 0.082073 0.140759 S\n0.543724 0.917927 0.640759 S\n0.269858 0.881562 0.929773 S\n0.339920 0.583584 0.094482 S\n0.143843 0.969502 0.728254 S\n0.070163 0.469069 0.925372 S\n0.521651 0.838727 0.719390 S\n0.038407 0.391626 0.719511 S\n0.577658 0.721678 0.687826 S\n0.730142 0.381562 0.929773 S\n0.760549 0.368823 0.183450 S\n0.070163 0.030931 0.425372 S\n0.269858 0.618438 0.429773 S\n0.954892 0.333362 0.470320 S\n0.760549 0.131177 0.683450 S\n0.038407 0.108374 0.219511 S\n0.495494 0.472411 0.362847 S\n0.949646 0.302141 0.169415 S\n0.904131 0.071744 0.486311 S\n0.541788 0.050991 0.443673 S\n0.856157 0.030498 0.228254 S\n0.456276 0.417927 0.640759 S\n0.355459 0.219694 0.884440 S\n0.929837 0.969069 0.925372 S\n0.961593 0.891626 0.719511 S\n0.156976 0.167481 0.018007 S\n0.495494 0.027589 0.862847 S\n0.156976 0.332519 0.518007 S\n0.459411 0.644093 0.894415 S\n0.209593 0.007107 0.636148 S\n0.504506 0.527589 0.862847 S\n0.413078 0.821428 0.127122 S\n0.987682 0.275686 0.750706 S\n0.413078 0.678572 0.627122 S\n0.012318 0.724314 0.250706 S\n0.095869 0.571744 0.486311 S\n0.017817 0.913864 0.392798 S\n0.050354 0.697859 0.669415 S\n0.045108 0.833362 0.470320 S\n0.660080 0.416416 0.594482 S\n0.504506 0.972411 0.362847 S\n0.644541 0.780306 0.384440 S\n0.017817 0.586136 0.892798 S\n0.961593 0.608374 0.219511 S\n0.521651 0.661273 0.219390 S\n0.730142 0.118438 0.429773 S\n0.843024 0.667481 0.018007 S\n0.540589 0.144093 0.894415 S\n0.856157 0.469502 0.728254 S\n0.422342 0.278322 0.187826 S\n0.586922 0.321428 0.127122 S\n0.355459 0.280306 0.384440 S\n0.713280 0.741867 0.475883 S\n0.713280 0.758133 0.975883 S\n0.949646 0.197859 0.669415 S\n0.987682 0.224314 0.250706 S\n0.458212 0.550991 0.443673 S\n0.095869 0.928256 0.986311 S\n0.339920 0.916416 0.594482 S\n0.458212 0.949009 0.943673 S\n0.790407 0.507107 0.636148 S\n0.239451 0.868823 0.183450 S\n0.012318 0.775686 0.750706 S\n0.286720 0.241867 0.475883 S\n0.790407 0.992893 0.136148 S\n0.045108 0.666638 0.970320 S\n0.143843 0.530498 0.228254 S\n0.577658 0.778322 0.187826 S\n0.209593 0.492893 0.136148 S\n0.982183 0.086136 0.892798 S\n0.478349 0.338727 0.719390 S\n0.239451 0.631177 0.683450 S\n0.050354 0.802141 0.169415 S\n0.843024 0.832519 0.518007 S\n0.954892 0.166638 0.970320 S\n0.540589 0.355907 0.394415 S\n",
"nsites": 88,
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"elements": [
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"density": 1.5709463179141958,
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"volume": 2982.6457095158835,
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"formula_full": "S88",
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"energy": -361.51170129,
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},
{
"id": "mp-1186490",
"created_at": "2022-09-04T14:42:04.966294Z",
"structure_string": "Pm3 Dy1\n1.0\n5.137230 0.000000 0.000000\n0.000000 5.137230 0.000000\n0.000000 0.000000 5.137230\nPm Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Pm\n0.500000 0.000000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
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"density": 7.31812758814555,
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"volume": 135.57731541886403,
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"formula_full": "Pm3 Dy1",
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"updated_at": "2021-11-28T01:35:32.084000Z",
"spacegroup": 221
},
{
"id": "mp-28002",
"created_at": "2022-09-04T14:42:42.742659Z",
"structure_string": "Rb3 Mn2 Br7\n1.0\n-2.704192 2.704192 13.905905\n2.704192 -2.704192 13.905905\n2.704192 2.704192 -13.905905\nRb Mn Br\n3 2 7\ndirect\n0.180824 0.180824 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.819176 0.819176 0.000000 Rb\n0.400082 0.400082 0.000000 Mn\n0.599918 0.599918 0.000000 Mn\n0.904080 0.404080 0.500000 Br\n0.404080 0.904080 0.500000 Br\n0.305558 0.305558 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.694442 0.694442 0.000000 Br\n0.095920 0.595920 0.500000 Br\n0.595920 0.095920 0.500000 Br\n",
"nsites": 12,
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"elements": [
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"volume": 406.75630802752545,
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"formula_full": "Rb3 Mn2 Br7",
"formula_reduced": "Rb3Mn2Br7",
"formula_anonymous": "A2B3C7",
"energy": -51.85333345000001,
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"updated_at": "2021-11-28T01:35:52.199000Z",
"spacegroup": 139
},
{
"id": "mp-1213070",
"created_at": "2022-09-04T14:48:28.904682Z",
"structure_string": "Eu8 Sn4\n1.0\n5.416220 0.000000 0.000000\n0.000000 7.425283 0.000000\n0.000000 0.000000 10.114089\nEu Sn\n8 4\ndirect\n0.250000 0.685321 0.571742 Eu\n0.750000 0.314679 0.428258 Eu\n0.750000 0.814679 0.071742 Eu\n0.250000 0.185321 0.928258 Eu\n0.250000 0.528831 0.204023 Eu\n0.750000 0.471169 0.795977 Eu\n0.750000 0.971169 0.704023 Eu\n0.250000 0.028831 0.295977 Eu\n0.250000 0.726594 0.896090 Sn\n0.750000 0.273406 0.103910 Sn\n0.750000 0.773406 0.396090 Sn\n0.250000 0.226594 0.603910 Sn\n",
"nsites": 12,
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"elements": [
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"density": 6.901469186107273,
"density_atomic": 0.02950157267252598,
"volume": 406.7579763696895,
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"formula_full": "Eu8 Sn4",
"formula_reduced": "Eu2Sn",
"formula_anonymous": "AB2",
"energy": -105.72741468,
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"updated_at": "2021-11-28T01:39:18.325000Z",
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{
"id": "mp-23021",
"created_at": "2022-09-04T14:48:18.209477Z",
"structure_string": "K2 Re1 Br6\n1.0\n0.000000 5.343064 5.343064\n5.343064 0.000000 5.343064\n5.343064 5.343064 0.000000\nK Re Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.237380 0.762620 0.237380 Br\n0.237380 0.762620 0.762620 Br\n0.762620 0.762620 0.237380 Br\n0.762620 0.237380 0.237380 Br\n0.237380 0.237380 0.762620 Br\n0.762620 0.237380 0.762620 Br\n",
"nsites": 9,
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"elements": [
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],
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"formula_full": "K2 Re1 Br6",
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"formula_anonymous": "AB2C6",
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},
{
"id": "mp-1030574",
"created_at": "2022-09-04T14:43:06.476722Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699194 -2.943090 0.000000\n1.699194 2.943090 0.000000\n0.000000 0.000000 40.670182\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.705941 Te\n0.666667 0.333333 0.421479 Te\n0.666667 0.333333 0.514125 Te\n0.333333 0.666667 0.613295 Te\n0.333333 0.666667 0.093873 Mo\n0.333333 0.666667 0.467797 W\n0.666667 0.333333 0.281626 W\n0.666667 0.333333 0.659601 W\n0.666667 0.333333 0.053349 Se\n0.666667 0.333333 0.134413 Se\n0.333333 0.666667 0.318677 S\n0.333333 0.666667 0.244570 S\n",
"nsites": 12,
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"elements": [
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"W",
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.633097119204718,
"density_atomic": 0.029500448966953922,
"volume": 406.7734702425129,
"volume_molar": 20.413725793617367,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
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"updated_at": "2021-11-28T01:35:55.963000Z",
"spacegroup": 156
},
{
"id": "mp-567734",
"created_at": "2022-09-04T14:45:14.111686Z",
"structure_string": "Al4 As12 Se16 Cl16\n1.0\n6.602813 10.637104 0.000000\n-6.602813 10.637104 0.000000\n0.000000 8.703165 11.583344\nAl As Se Cl\n4 12 16 16\ndirect\n0.231526 0.311742 0.419948 Al\n0.311742 0.231526 0.919948 Al\n0.768474 0.688258 0.580052 Al\n0.688258 0.768474 0.080052 Al\n0.701069 0.071532 0.614136 As\n0.928468 0.298931 0.885864 As\n0.376591 0.795832 0.551106 As\n0.298931 0.928468 0.385864 As\n0.795832 0.376591 0.051106 As\n0.204168 0.623409 0.948894 As\n0.160188 0.640894 0.576443 As\n0.640894 0.160188 0.076443 As\n0.623409 0.204168 0.448894 As\n0.839812 0.359106 0.423557 As\n0.071532 0.701069 0.114136 As\n0.359106 0.839812 0.923557 As\n0.147628 0.937884 0.585813 Se\n0.200801 0.981667 0.833049 Se\n0.018333 0.799199 0.666951 Se\n0.221847 0.792663 0.380997 Se\n0.799199 0.018333 0.166951 Se\n0.595101 0.339558 0.122311 Se\n0.981667 0.200801 0.333049 Se\n0.207337 0.778153 0.119003 Se\n0.792663 0.221847 0.880997 Se\n0.852372 0.062116 0.414187 Se\n0.660442 0.404899 0.377689 Se\n0.778153 0.207337 0.619003 Se\n0.062116 0.852372 0.914187 Se\n0.937884 0.147628 0.085813 Se\n0.404899 0.660442 0.877689 Se\n0.339558 0.595101 0.622311 Se\n0.944864 0.701384 0.432229 Cl\n0.323107 0.436488 0.399780 Cl\n0.803445 0.625445 0.734535 Cl\n0.374555 0.196555 0.765465 Cl\n0.879391 0.638032 0.055491 Cl\n0.563512 0.676893 0.100220 Cl\n0.638032 0.879391 0.555491 Cl\n0.298616 0.055136 0.067771 Cl\n0.120609 0.361968 0.944509 Cl\n0.055136 0.298616 0.567771 Cl\n0.701384 0.944864 0.932229 Cl\n0.625445 0.803445 0.234535 Cl\n0.436488 0.323107 0.899780 Cl\n0.676893 0.563512 0.600220 Cl\n0.361968 0.120609 0.444509 Cl\n0.196555 0.374555 0.265465 Cl\n",
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"nelements": 4,
"elements": [
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"Se",
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],
"chemical_system": "Al-As-Cl-Se",
"density": 2.895895612638831,
"density_atomic": 0.029500194848532214,
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"volume_molar": 20.41390164004165,
"formula_full": "Al4 As12 Se16 Cl16",
"formula_reduced": "AlAs3(SeCl)4",
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"updated_at": "2021-11-28T01:36:57.631000Z",
"spacegroup": 15
},
{
"id": "mp-1030136",
"created_at": "2022-09-04T14:39:41.670639Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n1.725851 -2.989261 0.000000\n1.725851 2.989261 0.000000\n0.000000 0.000000 39.424022\nTe Mo W S\n6 1 3 2\ndirect\n0.000000 0.000000 0.329022 Te\n0.333333 0.666667 0.046906 Te\n0.333333 0.666667 0.422481 Te\n0.333333 0.666667 0.140859 Te\n0.333333 0.666667 0.516939 Te\n0.000000 0.000000 0.234564 Te\n0.000000 0.000000 0.093862 Mo\n0.000000 0.000000 0.469719 W\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657534 W\n0.000000 0.000000 0.695421 S\n0.000000 0.000000 0.619644 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.030140035606186,
"density_atomic": 0.029500079564157344,
"volume": 406.7785638985199,
"volume_molar": 20.41398141622951,
"formula_full": "Te6 Mo1 W3 S2",
"formula_reduced": "Te6MoW3S2",
"formula_anonymous": "AB2C3D6",
"energy": -83.38546027,
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"energy_uncorrected": -79.84746027,
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"updated_at": "2021-11-28T01:34:34.778000Z",
"spacegroup": 156
}
]
}