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{
"id": "mp-558733",
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{
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"structure_string": "Cs3 Sb1 I6\n1.0\n0.000000 6.658127 6.658127\n6.658127 0.000000 6.658127\n6.658127 6.658127 0.000000\nCs Sb I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.772321 0.227679 0.227679 I\n0.227679 0.227679 0.772321 I\n0.227679 0.772321 0.772321 I\n0.227679 0.772321 0.227679 I\n0.772321 0.227679 0.772321 I\n0.772321 0.772321 0.227679 I\n",
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{
"id": "mp-1199047",
"created_at": "2022-09-04T14:41:54.294346Z",
"structure_string": "Fe8 P48 W4\n1.0\n5.686030 0.000000 0.000000\n0.000000 11.121872 0.000000\n0.000000 0.000000 13.759949\nFe P W\n8 48 4\ndirect\n0.896482 0.959002 0.349675 Fe\n0.603518 0.459002 0.150325 Fe\n0.603518 0.040998 0.849675 Fe\n0.896482 0.540998 0.650325 Fe\n0.103518 0.040998 0.650325 Fe\n0.396482 0.540998 0.849675 Fe\n0.396482 0.959002 0.150325 Fe\n0.103518 0.459002 0.349675 Fe\n0.016846 0.695623 0.167944 P\n0.483154 0.195623 0.332056 P\n0.483154 0.304377 0.667944 P\n0.016846 0.804377 0.832056 P\n0.983154 0.304377 0.832056 P\n0.516846 0.804377 0.667944 P\n0.516846 0.695623 0.332056 P\n0.983154 0.195623 0.167944 P\n0.880913 0.771381 0.310614 P\n0.619087 0.271381 0.189386 P\n0.619087 0.228619 0.810614 P\n0.880913 0.728619 0.689386 P\n0.119087 0.228619 0.689386 P\n0.380913 0.728619 0.810614 P\n0.380913 0.771381 0.189386 P\n0.119087 0.271381 0.310614 P\n0.743831 0.897956 0.491456 P\n0.756169 0.397956 0.008544 P\n0.756169 0.102044 0.991456 P\n0.743831 0.602044 0.508544 P\n0.256169 0.102044 0.508544 P\n0.243831 0.602044 0.991456 P\n0.243831 0.897956 0.008544 P\n0.256169 0.397956 0.491456 P\n0.562226 0.644424 0.086789 P\n0.937774 0.144424 0.413211 P\n0.937774 0.355576 0.586789 P\n0.562226 0.855576 0.913211 P\n0.437774 0.355576 0.913211 P\n0.062226 0.855576 0.586789 P\n0.062226 0.644424 0.413211 P\n0.437774 0.144424 0.086789 P\n0.764895 0.938807 0.091524 P\n0.735105 0.438807 0.408476 P\n0.735105 0.061193 0.591524 P\n0.764895 0.561193 0.908476 P\n0.235105 0.061193 0.908476 P\n0.264895 0.561193 0.591524 P\n0.264895 0.938807 0.408476 P\n0.235105 0.438807 0.091524 P\n0.532970 0.999916 0.297213 P\n0.967030 0.499916 0.202787 P\n0.967030 0.000084 0.797213 P\n0.532970 0.500084 0.702787 P\n0.467030 0.000084 0.702787 P\n0.032970 0.500084 0.797213 P\n0.032970 0.999916 0.202787 P\n0.467030 0.499916 0.297213 P\n0.899374 0.750000 0.000000 W\n0.600626 0.250000 0.500000 W\n0.100626 0.250000 0.000000 W\n0.399374 0.750000 0.500000 W\n",
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"formula_full": "Fe8 P48 W4",
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"energy": -400.35395337,
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{
"id": "mp-1026976",
"created_at": "2022-09-04T14:41:54.303059Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.672732 -2.897257 0.000000\n1.672732 2.897257 0.000000\n0.000000 0.000000 38.140528\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331760 Te\n0.333333 0.666667 0.231698 Te\n0.333333 0.666667 0.093892 Mo\n0.666667 0.333333 0.657551 Mo\n0.333333 0.666667 0.469738 W\n0.666667 0.333333 0.281717 W\n0.333333 0.666667 0.701279 Se\n0.666667 0.333333 0.425801 Se\n0.666667 0.333333 0.513679 Se\n0.333333 0.666667 0.613810 Se\n0.666667 0.333333 0.054148 S\n0.666667 0.333333 0.133676 S\n",
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"elements": [
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],
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"density": 5.366470964413539,
"density_atomic": 0.032460197912485236,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -85.07891550000001,
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},
{
"id": "mp-862884",
"created_at": "2022-09-04T14:41:51.527716Z",
"structure_string": "Ca1 Pm1 Pd2\n1.0\n0.000000 3.568275 3.568275\n3.568275 0.000000 3.568275\n3.568275 3.568275 0.000000\nCa Pm Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"density_atomic": 0.04402050738745983,
"volume": 90.86674001262158,
"volume_molar": 13.680307468958283,
"formula_full": "Ca1 Pm1 Pd2",
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{
"id": "mp-1191597",
"created_at": "2022-09-04T14:41:32.083133Z",
"structure_string": "Sm6 Sb2 O14\n1.0\n3.818360 -5.406737 0.000000\n3.818361 5.406737 0.000000\n0.000000 0.000000 7.679238\nSm Sb O\n6 2 14\ndirect\n0.505702 0.505702 0.500000 Sm\n0.494298 0.494298 0.000000 Sm\n0.467833 0.000585 0.249154 Sm\n0.999415 0.532167 0.250846 Sm\n0.532167 0.999415 0.749154 Sm\n0.000585 0.467833 0.750846 Sm\n0.001522 0.001522 0.500000 Sb\n0.998478 0.998478 0.000000 Sb\n0.318099 0.070072 0.527264 O\n0.929928 0.681901 0.972736 O\n0.681901 0.929928 0.027264 O\n0.070072 0.318099 0.472736 O\n0.929455 0.683754 0.529136 O\n0.316246 0.070545 0.970864 O\n0.070545 0.316246 0.029136 O\n0.683754 0.929455 0.470864 O\n0.629371 0.370629 0.250000 O\n0.370629 0.629371 0.750000 O\n0.636040 0.363960 0.750000 O\n0.363960 0.636040 0.250000 O\n0.065451 0.934549 0.250000 O\n0.934549 0.065451 0.750000 O\n",
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"elements": [
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"formula_full": "Sm6 Sb2 O14",
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"spacegroup": 20
},
{
"id": "mp-1227967",
"created_at": "2022-09-04T14:41:32.106171Z",
"structure_string": "Ba1 Ga3 Sn1\n1.0\n-2.446057 2.446057 5.393816\n2.446057 -2.446057 5.393816\n2.446057 2.446057 -5.393816\nBa Ga Sn\n1 3 1\ndirect\n0.998209 0.998209 0.000000 Ba\n0.362742 0.362742 0.000000 Ga\n0.758605 0.258605 0.500000 Ga\n0.258605 0.758605 0.500000 Ga\n0.621839 0.621839 0.000000 Sn\n",
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{
"id": "mp-1247515",
"created_at": "2022-09-04T14:41:32.109880Z",
"structure_string": "Ca12 Re8 N16\n1.0\n5.806720 0.000000 0.000000\n0.000000 9.973530 0.000000\n0.000000 0.000000 9.285163\nCa Re N\n12 8 16\ndirect\n0.622041 0.159620 0.417367 Ca\n0.877959 0.840380 0.417367 Ca\n0.622041 0.340380 0.082633 Ca\n0.877959 0.659620 0.082633 Ca\n0.377959 0.840380 0.582633 Ca\n0.122041 0.159620 0.582633 Ca\n0.377959 0.659620 0.917367 Ca\n0.122041 0.340380 0.917367 Ca\n0.750000 0.500000 0.402608 Ca\n0.750000 0.000000 0.097392 Ca\n0.250000 0.500000 0.597392 Ca\n0.250000 0.000000 0.902608 Ca\n0.750000 0.500000 0.735717 Re\n0.750000 0.000000 0.764283 Re\n0.250000 0.500000 0.264283 Re\n0.250000 0.000000 0.235717 Re\n0.621212 0.250000 0.750000 Re\n0.878788 0.750000 0.750000 Re\n0.378788 0.750000 0.250000 Re\n0.121212 0.250000 0.250000 Re\n0.890026 0.350674 0.630574 N\n0.609974 0.649326 0.630574 N\n0.890026 0.149326 0.869426 N\n0.609974 0.850674 0.869426 N\n0.109974 0.649326 0.369426 N\n0.390026 0.350674 0.369426 N\n0.109974 0.850674 0.130574 N\n0.390026 0.149326 0.130574 N\n0.494490 0.419148 0.846016 N\n0.005510 0.580852 0.846016 N\n0.494490 0.080852 0.653984 N\n0.005510 0.919148 0.653984 N\n0.505510 0.580852 0.153984 N\n0.994490 0.419148 0.153984 N\n0.505510 0.919148 0.346016 N\n0.994490 0.080852 0.346016 N\n",
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"density": 6.777269993649589,
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"volume": 537.736251388924,
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{
"id": "mp-1205365",
"created_at": "2022-09-04T14:41:32.156057Z",
"structure_string": "La4 Zn10 Sn2\n1.0\n2.288152 -8.403945 0.000000\n2.288152 8.403945 0.000000\n0.000000 0.000000 9.160356\nLa Zn Sn\n4 10 2\ndirect\n0.207098 0.792902 0.250000 La\n0.792902 0.207098 0.750000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.814755 0.185245 0.391893 Zn\n0.185245 0.814755 0.608107 Zn\n0.814755 0.185245 0.108107 Zn\n0.185245 0.814755 0.891893 Zn\n0.656180 0.343820 0.485637 Zn\n0.343820 0.656180 0.514363 Zn\n0.656180 0.343820 0.014363 Zn\n0.343820 0.656180 0.985637 Zn\n0.397565 0.602435 0.250000 Zn\n0.602435 0.397565 0.750000 Zn\n0.556451 0.443549 0.250000 Sn\n0.443549 0.556451 0.750000 Sn\n",
"nsites": 16,
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"formula_full": "La4 Zn10 Sn2",
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{
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"created_at": "2022-09-04T14:41:32.084573Z",
"structure_string": "Tm16 Ga6 Co2\n1.0\n4.937566 -8.552116 0.000000\n4.937566 8.552116 0.000000\n0.000000 0.000000 6.835605\nTm Ga Co\n16 6 2\ndirect\n0.173281 0.826719 0.990347 Tm\n0.346561 0.173281 0.490347 Tm\n0.826719 0.653439 0.490347 Tm\n0.173281 0.346561 0.990347 Tm\n0.653439 0.826719 0.990347 Tm\n0.826719 0.173281 0.490347 Tm\n0.333333 0.666667 0.671662 Tm\n0.666667 0.333333 0.171662 Tm\n0.464192 0.535808 0.291743 Tm\n0.928383 0.464192 0.791743 Tm\n0.535808 0.071617 0.791743 Tm\n0.464192 0.928383 0.291743 Tm\n0.071617 0.535808 0.291743 Tm\n0.535808 0.464192 0.791743 Tm\n0.000000 0.000000 0.268277 Tm\n0.000000 0.000000 0.768277 Tm\n0.163440 0.836560 0.539363 Ga\n0.326880 0.163440 0.039363 Ga\n0.836560 0.673120 0.039363 Ga\n0.163440 0.326880 0.539363 Ga\n0.673120 0.836560 0.539363 Ga\n0.836560 0.163440 0.039363 Ga\n0.333333 0.666667 0.057706 Co\n0.666667 0.333333 0.557706 Co\n",
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