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{
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{
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"structure_string": "Ca2 Mn4 O8\n1.0\n1.491603 7.318089 0.000000\n-1.491603 7.318089 0.000000\n0.000000 4.889324 8.121188\nCa Mn O\n2 4 8\ndirect\n0.660882 0.660882 0.823624 Ca\n0.339118 0.339118 0.176376 Ca\n0.397736 0.397736 0.812691 Mn\n0.853905 0.853905 0.484378 Mn\n0.146095 0.146095 0.515622 Mn\n0.602264 0.602264 0.187309 Mn\n0.128861 0.128861 0.292342 O\n0.567152 0.567152 0.667150 O\n0.432848 0.432848 0.332850 O\n0.871139 0.871139 0.707658 O\n0.886219 0.886219 0.966549 O\n0.254436 0.254436 0.617592 O\n0.113781 0.113781 0.033451 O\n0.745564 0.745564 0.382408 O\n",
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{
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"created_at": "2022-09-04T14:46:57.556186Z",
"structure_string": "Ca1 La2 Fe2 Te2 O12\n1.0\n-2.786615 -4.847633 -0.001816\n-5.571253 -0.001172 -0.004601\n-0.010332 0.004509 -9.918370\nCa La Fe Te O\n1 2 2 2 12\ndirect\n0.666301 0.667615 0.055230 Ca\n0.001446 0.998691 0.494992 La\n0.000638 0.000565 0.971582 La\n0.327835 0.335941 0.742383 Fe\n0.667148 0.667049 0.364879 Fe\n0.667083 0.665159 0.734620 Te\n0.333311 0.333872 0.235770 Te\n0.966233 0.372003 0.632147 O\n0.658758 0.957785 0.625804 O\n0.376433 0.648669 0.633659 O\n0.635530 0.065424 0.126365 O\n0.299734 0.639490 0.128263 O\n0.063440 0.302215 0.126434 O\n0.040031 0.609187 0.355712 O\n0.349188 0.037895 0.353834 O\n0.612325 0.348826 0.354731 O\n0.399675 0.967061 0.853446 O\n0.638445 0.404342 0.859672 O\n0.958946 0.640709 0.856728 O\n",
"nsites": 19,
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"volume": 267.8366505590469,
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"formula_full": "Ca1 La2 Fe2 Te2 O12",
"formula_reduced": "CaLa2Fe2(TeO6)2",
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"spacegroup": 1
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{
"id": "mp-1030337",
"created_at": "2022-09-04T14:46:57.567406Z",
"structure_string": "Te6 Mo3 W1 S2\n1.0\n1.725219 -2.988167 0.000000\n1.725219 2.988167 0.000000\n0.000000 0.000000 39.341029\nTe Mo W S\n6 3 1 2\ndirect\n0.333333 0.666667 0.328885 Te\n0.666667 0.333333 0.046809 Te\n0.666667 0.333333 0.422612 Te\n0.666667 0.333333 0.140979 Te\n0.666667 0.333333 0.516796 Te\n0.333333 0.666667 0.234743 Te\n0.333333 0.666667 0.093856 Mo\n0.333333 0.666667 0.469704 Mo\n0.666667 0.333333 0.281772 Mo\n0.666667 0.333333 0.657530 W\n0.333333 0.666667 0.695478 S\n0.333333 0.666667 0.619583 S\n",
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"formula_full": "Te6 Mo3 W1 S2",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 156
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{
"id": "mp-1218543",
"created_at": "2022-09-04T14:46:57.573960Z",
"structure_string": "Sr6 Co4 O13\n1.0\n2.743152 -10.112495 0.000000\n2.743152 10.112495 0.000000\n0.000000 0.000000 5.492421\nSr Co O\n6 4 13\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.179341 0.820659 0.500000 Sr\n0.681582 0.318418 0.000000 Sr\n0.318418 0.681582 0.000000 Sr\n0.820659 0.179341 0.500000 Sr\n0.393300 0.606700 0.500000 Co\n0.906270 0.093730 0.000000 Co\n0.093730 0.906270 0.000000 Co\n0.606700 0.393300 0.500000 Co\n0.648817 0.828841 0.739113 O\n0.171159 0.351183 0.260887 O\n0.828841 0.648817 0.739113 O\n0.351183 0.171159 0.260887 O\n0.171159 0.351183 0.739113 O\n0.648817 0.828841 0.260887 O\n0.351183 0.171159 0.739113 O\n0.828841 0.648817 0.260887 O\n0.302088 0.697912 0.500000 O\n0.808129 0.191871 0.000000 O\n0.191871 0.808129 0.000000 O\n0.697912 0.302088 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density": 5.282874043817106,
"density_atomic": 0.07547894628995454,
"volume": 304.72073512585666,
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"formula_full": "Sr6 Co4 O13",
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"spacegroup": 65
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{
"id": "mp-754522",
"created_at": "2022-09-04T14:46:57.574999Z",
"structure_string": "Li4 V4 Co4 O16\n1.0\n4.949428 0.000000 0.000000\n0.000000 6.070351 0.000000\n0.000000 0.000000 10.560030\nLi V Co O\n4 4 4 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.931175 0.750000 0.905719 V\n0.568825 0.750000 0.405719 V\n0.431175 0.250000 0.594281 V\n0.068825 0.250000 0.094281 V\n0.488771 0.750000 0.730233 Co\n0.011229 0.750000 0.230233 Co\n0.988771 0.250000 0.769767 Co\n0.511229 0.250000 0.269767 Co\n0.777878 0.522687 0.829551 O\n0.722122 0.522687 0.329551 O\n0.704749 0.750000 0.557029 O\n0.282068 0.750000 0.905753 O\n0.217932 0.750000 0.405753 O\n0.795251 0.750000 0.057029 O\n0.777878 0.977313 0.829551 O\n0.722122 0.977313 0.329551 O\n0.222122 0.022687 0.170449 O\n0.277878 0.022687 0.670449 O\n0.295251 0.250000 0.442971 O\n0.204749 0.250000 0.942971 O\n0.782068 0.250000 0.594247 O\n0.717932 0.250000 0.094247 O\n0.277878 0.477313 0.670449 O\n0.222122 0.477313 0.170449 O\n",
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"volume": 317.2736219524039,
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"formula_full": "Li4 V4 Co4 O16",
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"formula_anonymous": "ABCD4",
"energy": -210.04220164,
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{
"id": "mp-1044660",
"created_at": "2022-09-04T14:46:57.586833Z",
"structure_string": "Ca4 Sn8 P8 O32\n1.0\n2.639327 9.069031 0.000000\n-2.639327 9.069031 0.000000\n0.000000 8.823555 17.174423\nCa Sn P O\n4 8 8 32\ndirect\n0.468241 0.864093 0.837440 Ca\n0.135907 0.531759 0.662560 Ca\n0.864093 0.468241 0.337440 Ca\n0.531759 0.135907 0.162560 Ca\n0.182248 0.630842 0.978359 Sn\n0.369158 0.817752 0.521641 Sn\n0.817752 0.369158 0.021641 Sn\n0.500000 0.000000 0.000000 Sn\n0.630842 0.182248 0.478359 Sn\n0.677142 0.322858 0.250000 Sn\n0.322858 0.677142 0.750000 Sn\n0.000000 0.500000 0.500000 Sn\n0.050174 0.494191 0.865140 P\n0.721322 0.233970 0.616467 P\n0.949826 0.505809 0.134860 P\n0.233970 0.721322 0.116467 P\n0.494191 0.050174 0.365140 P\n0.505809 0.949826 0.634860 P\n0.278678 0.766030 0.383533 P\n0.766030 0.278678 0.883533 P\n0.746581 0.808467 0.105943 O\n0.673223 0.472916 0.919649 O\n0.808467 0.746581 0.605943 O\n0.766804 0.376327 0.557866 O\n0.204182 0.351634 0.069055 O\n0.563502 0.341554 0.695979 O\n0.623673 0.233196 0.942134 O\n0.928197 0.982724 0.125424 O\n0.233196 0.623673 0.442134 O\n0.527084 0.326777 0.580351 O\n0.829465 0.453109 0.140688 O\n0.591264 0.949110 0.290623 O\n0.326777 0.527084 0.080351 O\n0.982724 0.928197 0.625424 O\n0.253419 0.191533 0.894057 O\n0.170535 0.546891 0.859312 O\n0.949110 0.591264 0.790623 O\n0.376327 0.766804 0.057866 O\n0.453109 0.829465 0.640688 O\n0.408736 0.050890 0.709377 O\n0.017276 0.071803 0.374576 O\n0.351634 0.204182 0.569055 O\n0.071803 0.017276 0.874576 O\n0.341554 0.563502 0.195979 O\n0.472916 0.673223 0.419649 O\n0.191533 0.253419 0.394057 O\n0.050890 0.408736 0.209377 O\n0.648366 0.795818 0.430945 O\n0.795818 0.648366 0.930945 O\n0.658446 0.436498 0.804021 O\n0.436498 0.658446 0.304021 O\n0.546891 0.170535 0.359312 O\n",
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{
"id": "mp-675067",
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"structure_string": "Sm4 Zn2 S8\n1.0\n-4.158576 4.158576 4.441097\n4.158576 -4.158576 4.441097\n4.158576 4.158576 -4.441097\nSm Zn S\n4 2 8\ndirect\n0.875000 0.479239 0.104239 Sm\n0.229239 0.125000 0.604239 Sm\n0.375000 0.770761 0.895761 Sm\n0.520761 0.625000 0.395761 Sm\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.646646 0.993389 0.781125 S\n0.103354 0.384479 0.846743 S\n0.743389 0.896646 0.281125 S\n0.006611 0.787736 0.653257 S\n0.212264 0.865521 0.218875 S\n0.134479 0.353354 0.346743 S\n0.537736 0.256611 0.153257 S\n0.615521 0.462264 0.718875 S\n",
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{
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"structure_string": "Ta4 Ni4 Ge4\n1.0\n3.774063 0.000000 0.000000\n0.000000 6.297710 0.000000\n0.000000 0.000000 7.219730\nTa Ni Ge\n4 4 4\ndirect\n0.250000 0.517019 0.324116 Ta\n0.250000 0.017019 0.175884 Ta\n0.750000 0.982981 0.824116 Ta\n0.750000 0.482981 0.675884 Ta\n0.750000 0.838726 0.428837 Ni\n0.250000 0.161274 0.571163 Ni\n0.750000 0.338726 0.071163 Ni\n0.250000 0.661274 0.928837 Ni\n0.750000 0.717395 0.115891 Ge\n0.250000 0.782605 0.615891 Ge\n0.250000 0.282605 0.884109 Ge\n0.750000 0.217395 0.384109 Ge\n",
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{
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"structure_string": "Rb4 Sr8 Cl20\n1.0\n8.039110 0.000000 0.000000\n0.000000 9.095031 0.000000\n0.000000 0.060709 13.032831\nRb Sr Cl\n4 8 20\ndirect\n0.461904 0.494138 0.830131 Rb\n0.538096 0.505862 0.169869 Rb\n0.961904 0.505862 0.669869 Rb\n0.038096 0.494138 0.330131 Rb\n0.479449 0.999616 0.822769 Sr\n0.520551 0.000384 0.177231 Sr\n0.979449 0.000384 0.677231 Sr\n0.020551 0.999616 0.322769 Sr\n0.436598 0.753755 0.505394 Sr\n0.563402 0.246245 0.494606 Sr\n0.936598 0.246245 0.994606 Sr\n0.063402 0.753755 0.005394 Sr\n0.336674 0.469901 0.586420 Cl\n0.663326 0.530099 0.413580 Cl\n0.836674 0.530099 0.913580 Cl\n0.163326 0.469901 0.086420 Cl\n0.668697 0.789958 0.682242 Cl\n0.331303 0.210042 0.317758 Cl\n0.168697 0.210042 0.817758 Cl\n0.831303 0.789958 0.182242 Cl\n0.193967 0.777414 0.787901 Cl\n0.806033 0.222586 0.212099 Cl\n0.693967 0.222586 0.712099 Cl\n0.306033 0.777414 0.287901 Cl\n0.053045 0.790242 0.504061 Cl\n0.946955 0.209758 0.495939 Cl\n0.553045 0.209758 0.995939 Cl\n0.446955 0.790242 0.004061 Cl\n0.841435 0.961328 0.897242 Cl\n0.158565 0.038672 0.102758 Cl\n0.341435 0.038672 0.602758 Cl\n0.658565 0.961328 0.397242 Cl\n",
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