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{
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{
"id": "mp-13212",
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"structure_string": "Gd2 Cu2 Ge2\n1.0\n2.133734 -3.695736 0.000000\n2.133734 3.695736 0.000000\n0.000000 0.000000 7.495701\nGd Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.497379 Gd\n0.000000 0.000000 0.997379 Gd\n0.333333 0.666667 0.229691 Cu\n0.666667 0.333333 0.729691 Cu\n0.666667 0.333333 0.264831 Ge\n0.333333 0.666667 0.764831 Ge\n",
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{
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"structure_string": "Ca1 V4 Ni2 O12\n1.0\n7.253081 -0.240824 0.407323\n-0.983116 7.184234 -0.406910\n-1.251689 1.128594 5.322552\nCa V Ni O\n1 4 2 12\ndirect\n0.547913 0.548037 0.250905 Ca\n0.184350 0.649026 0.659132 V\n0.373316 0.885195 0.124330 V\n0.648974 0.183587 0.841198 V\n0.884895 0.373394 0.375407 V\n0.075295 0.075355 0.749892 Ni\n0.915288 0.915385 0.249956 Ni\n0.041858 0.823114 0.618614 O\n0.068039 0.415191 0.687195 O\n0.163507 0.984086 0.110688 O\n0.322222 0.679636 0.425424 O\n0.414955 0.068014 0.812503 O\n0.332278 0.669814 0.944752 O\n0.679717 0.322392 0.074018 O\n0.615576 0.886051 0.243843 O\n0.669840 0.330932 0.555097 O\n0.822951 0.040926 0.881465 O\n0.884542 0.615940 0.256764 O\n0.984485 0.163924 0.388820 O\n",
"nsites": 19,
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"elements": [
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"V",
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"O"
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"formula_full": "Ca1 V4 Ni2 O12",
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"updated_at": "2021-11-28T01:35:59.387000Z",
"spacegroup": 5
},
{
"id": "mp-1079939",
"created_at": "2022-09-04T14:42:43.342275Z",
"structure_string": "Fe2 H8\n1.0\n3.687712 0.000000 0.000000\n0.000000 2.896848 0.000000\n0.000000 0.889615 4.083115\nFe H\n2 8\ndirect\n0.250000 0.503083 0.764339 Fe\n0.750000 0.496917 0.235661 Fe\n0.501449 0.206371 0.568763 H\n0.001449 0.793629 0.431237 H\n0.498551 0.793629 0.431237 H\n0.998551 0.206371 0.568763 H\n0.750000 0.546852 0.849842 H\n0.250000 0.453148 0.150158 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 10,
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"elements": [
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"H"
],
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"density_atomic": 0.22925862511010023,
"volume": 43.618860556271564,
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"formula_full": "Fe2 H8",
"formula_reduced": "FeH4",
"formula_anonymous": "AB4",
"energy": -41.93624231,
"energy_per_atom": -4.193624230999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.327000Z",
"spacegroup": 11
},
{
"id": "mp-1219471",
"created_at": "2022-09-04T14:42:43.381097Z",
"structure_string": "Sb2 W2 N2 O12\n1.0\n-3.661176 3.710690 5.233055\n3.661176 -3.710690 5.233055\n3.661176 3.710690 -5.233055\nSb W N O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.374957 0.624957 0.750000 N\n0.625043 0.375043 0.250000 N\n0.306146 0.056146 0.250000 O\n0.924823 0.674823 0.250000 O\n0.317662 0.689472 0.255033 O\n0.934439 0.062629 0.244967 O\n0.317662 0.062629 0.628190 O\n0.934439 0.689472 0.871810 O\n0.693854 0.943854 0.750000 O\n0.075177 0.325177 0.750000 O\n0.682338 0.310528 0.744967 O\n0.065561 0.937371 0.755033 O\n0.682338 0.937371 0.371810 O\n0.065561 0.310528 0.128190 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"W",
"N",
"O"
],
"chemical_system": "N-O-Sb-W",
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"density_atomic": 0.06329682613000662,
"volume": 284.37444814419985,
"volume_molar": 9.51412752928718,
"formula_full": "Sb2 W2 N2 O12",
"formula_reduced": "SbWNO6",
"formula_anonymous": "ABCD6",
"energy": -127.88032515999998,
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"updated_at": "2021-11-28T01:35:59.643000Z",
"spacegroup": 74
},
{
"id": "mp-1183738",
"created_at": "2022-09-04T14:42:43.383300Z",
"structure_string": "Ce1 Sb3\n1.0\n4.765546 0.000000 0.000000\n0.000000 4.765546 0.000000\n0.000000 0.000000 4.765546\nCe Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Sb"
],
"chemical_system": "Ce-Sb",
"density": 7.754305370437315,
"density_atomic": 0.036959151598299246,
"volume": 108.22759254528096,
"volume_molar": 16.294044910590216,
"formula_full": "Ce1 Sb3",
"formula_reduced": "CeSb3",
"formula_anonymous": "AB3",
"energy": -21.11220424,
"energy_per_atom": -5.27805106,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:59.193000Z",
"spacegroup": 221
},
{
"id": "mp-1225694",
"created_at": "2022-09-04T14:42:43.838189Z",
"structure_string": "Cu1 Ni3\n1.0\n1.395212 -1.987154 0.000000\n1.395212 1.987154 0.000000\n0.000000 0.000000 7.934886\nCu Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.745314 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.254686 Ni\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-Ni",
"density": 9.043592452453398,
"density_atomic": 0.09091123882708786,
"volume": 43.998960432251444,
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"formula_full": "Cu1 Ni3",
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"energy": -21.07098319,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:49.489000Z",
"spacegroup": 65
},
{
"id": "mp-570149",
"created_at": "2022-09-04T14:42:43.679194Z",
"structure_string": "Ca56 Mn4 Bi44\n1.0\n-8.606016 8.606016 11.296533\n8.606016 -8.606016 11.296533\n8.606016 8.606016 -11.296533\nCa Mn Bi\n56 4 44\ndirect\n0.307690 0.645611 0.018690 Ca\n0.399869 0.003367 0.648561 Ca\n0.395611 0.876921 0.837921 Ca\n0.161538 0.378829 0.134645 Ca\n0.039000 0.557690 0.162079 Ca\n0.253367 0.149869 0.148561 Ca\n0.996633 0.645195 0.396502 Ca\n0.211000 0.873079 0.018690 Ca\n0.479050 0.875000 0.104051 Ca\n0.850131 0.998693 0.103498 Ca\n0.625000 0.520950 0.395950 Ca\n0.350131 0.246633 0.851439 Ca\n0.854389 0.192310 0.981310 Ca\n0.744184 0.878829 0.217291 Ca\n0.770949 0.375000 0.895949 Ca\n0.121171 0.338462 0.865355 Ca\n0.942310 0.461000 0.837921 Ca\n0.753367 0.604805 0.103498 Ca\n0.711000 0.692310 0.337921 Ca\n0.496633 0.100131 0.351439 Ca\n0.899869 0.251307 0.396502 Ca\n0.354805 0.751307 0.351439 Ca\n0.354389 0.373079 0.662079 Ca\n0.505816 0.223107 0.634645 Ca\n0.244184 0.026893 0.865355 Ca\n0.623079 0.104389 0.162079 Ca\n0.854805 0.503367 0.603498 Ca\n0.895195 0.746633 0.896502 Ca\n0.895611 0.057690 0.518690 Ca\n0.123079 0.961000 0.518690 Ca\n0.628829 0.911538 0.634645 Ca\n0.088462 0.723107 0.717291 Ca\n0.126921 0.145611 0.337921 Ca\n0.270950 0.375000 0.395949 Ca\n0.539000 0.376921 0.481310 Ca\n0.625000 0.020949 0.895949 Ca\n0.748693 0.145195 0.648561 Ca\n0.005816 0.371171 0.282709 Ca\n0.128829 0.494184 0.717291 Ca\n0.501307 0.649869 0.896502 Ca\n0.973107 0.838462 0.217291 Ca\n0.588462 0.871171 0.365355 Ca\n0.125000 0.229051 0.604051 Ca\n0.248693 0.600131 0.603498 Ca\n0.776893 0.411538 0.282709 Ca\n0.621171 0.755816 0.782709 Ca\n0.442310 0.604389 0.481310 Ca\n0.125000 0.729051 0.104051 Ca\n0.626921 0.289000 0.981310 Ca\n0.979051 0.875000 0.604051 Ca\n0.395195 0.498693 0.148561 Ca\n0.276893 0.994184 0.365355 Ca\n0.661538 0.526893 0.782709 Ca\n0.001307 0.104805 0.851439 Ca\n0.807690 0.789000 0.662079 Ca\n0.473107 0.255816 0.134645 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.297132 0.431482 0.854401 Bi\n0.362509 0.862509 0.225019 Bi\n0.797132 0.942731 0.865650 Bi\n0.172919 0.807269 0.354401 Bi\n0.958191 0.050624 0.353380 Bi\n0.181482 0.827081 0.634350 Bi\n0.112509 0.112509 0.725019 Bi\n0.791809 0.199376 0.146620 Bi\n0.354811 0.208191 0.407567 Bi\n0.250000 0.250000 0.000000 Bi\n0.800624 0.947243 0.592433 Bi\n0.452868 0.818518 0.645599 Bi\n0.057269 0.922919 0.854401 Bi\n0.862509 0.637491 0.500000 Bi\n0.552757 0.699376 0.407567 Bi\n0.681482 0.047132 0.354401 Bi\n0.068518 0.202868 0.145599 Bi\n0.137491 0.362509 0.500000 Bi\n0.192731 0.547132 0.365650 Bi\n0.387491 0.387491 0.274981 Bi\n0.500000 0.000000 0.500000 Bi\n0.077081 0.931482 0.134350 Bi\n0.568518 0.422919 0.865650 Bi\n0.449376 0.541809 0.646620 Bi\n0.672919 0.318518 0.365650 Bi\n0.458191 0.104811 0.907567 Bi\n0.395189 0.041809 0.092433 Bi\n0.895189 0.802757 0.353380 Bi\n0.697243 0.604811 0.646620 Bi\n0.692731 0.327081 0.645599 Bi\n0.750000 0.750000 0.000000 Bi\n0.197243 0.550624 0.092433 Bi\n0.952868 0.307269 0.634350 Bi\n0.854811 0.447243 0.146620 Bi\n0.887491 0.612509 0.000000 Bi\n0.300624 0.708191 0.853380 Bi\n0.000000 0.500000 0.500000 Bi\n0.291809 0.145189 0.592433 Bi\n0.637491 0.137491 0.774981 Bi\n0.557269 0.702868 0.134350 Bi\n0.577081 0.442731 0.145599 Bi\n0.052757 0.645189 0.853380 Bi\n0.949376 0.302757 0.907567 Bi\n0.612509 0.887491 0.000000 Bi\n",
"nsites": 104,
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"elements": [
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],
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"density": 5.785095556272853,
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"volume": 3346.6436021539835,
"volume_molar": 19.37880658242762,
"formula_full": "Ca56 Mn4 Bi44",
"formula_reduced": "Ca14MnBi11",
"formula_anonymous": "AB11C14",
"energy": -404.13406065,
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"spacegroup": 142
},
{
"id": "mp-974769",
"created_at": "2022-09-04T14:42:43.680583Z",
"structure_string": "Eu1 Ni1 Ge3\n1.0\n-2.177879 2.177879 4.989814\n2.177879 -2.177879 4.989814\n2.177879 2.177879 -4.989814\nEu Ni Ge\n1 1 3\ndirect\n0.000840 0.000840 0.000000 Eu\n0.346678 0.346678 0.000000 Ni\n0.247820 0.747820 0.500000 Ge\n0.747820 0.247820 0.500000 Ge\n0.582342 0.582342 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"density": 7.517380277662549,
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"volume": 94.669883586512,
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"formula_full": "Eu1 Ni1 Ge3",
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"formula_anonymous": "ABC3",
"energy": -32.54761754,
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"spacegroup": 107
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{
"id": "mp-30808",
"created_at": "2022-09-04T14:42:43.681564Z",
"structure_string": "Tb1 Ni5\n1.0\n2.436670 -4.220437 0.000000\n2.436670 4.220437 0.000000\n0.000000 0.000000 3.940467\nTb Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Tb\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"volume": 81.04604541196316,
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"formula_full": "Tb1 Ni5",
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"energy": -35.48372233,
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{
"id": "mp-1185428",
"created_at": "2022-09-04T14:42:43.381433Z",
"structure_string": "Li1 Ti2 Ir1\n1.0\n0.000000 3.106063 3.106063\n3.106063 0.000000 3.106063\n3.106063 3.106063 0.000000\nLi Ti Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1197483",
"created_at": "2022-09-04T14:42:43.385206Z",
"structure_string": "Zn5 P6 H18 O30\n1.0\n8.539987 0.000000 0.000000\n-1.193852 9.854624 0.000000\n-3.721565 -4.246688 8.264516\nZn P H O\n5 6 18 30\ndirect\n0.446578 0.833033 0.269245 Zn\n0.553422 0.166967 0.730755 Zn\n0.063156 0.164491 0.928989 Zn\n0.936844 0.835509 0.071011 Zn\n0.500000 0.500000 0.500000 Zn\n0.367198 0.477247 0.127224 P\n0.632802 0.522753 0.872776 P\n0.190848 0.943568 0.429308 P\n0.809152 0.056432 0.570692 P\n0.264968 0.940770 0.020674 P\n0.735032 0.059230 0.979326 P\n0.550404 0.387805 0.032111 H\n0.449596 0.612195 0.967889 H\n0.083312 0.936659 0.598802 H\n0.916688 0.063341 0.401198 H\n0.376461 0.949992 0.853203 H\n0.623539 0.050008 0.146797 H\n0.698157 0.762702 0.541544 H\n0.301843 0.237298 0.458456 H\n0.729894 0.763917 0.706733 H\n0.270106 0.236083 0.293267 H\n0.378944 0.652999 0.707636 H\n0.621056 0.347001 0.292364 H\n0.284935 0.687418 0.558238 H\n0.715065 0.312582 0.441762 H\n0.959629 0.397080 0.160278 H\n0.040371 0.602920 0.839722 H\n0.935676 0.550481 0.156529 H\n0.064324 0.449519 0.843471 H\n0.414542 0.625314 0.112254 O\n0.585458 0.374686 0.887746 O\n0.674287 0.894646 0.459204 O\n0.325713 0.105354 0.540796 O\n0.266102 0.827653 0.342677 O\n0.733898 0.172347 0.657323 O\n0.445142 0.958156 0.154281 O\n0.554858 0.041844 0.845719 O\n0.186554 0.372251 0.981675 O\n0.813446 0.627749 0.018325 O\n0.364034 0.509109 0.287734 O\n0.635966 0.490891 0.712266 O\n0.024742 0.957886 0.307014 O\n0.975258 0.042114 0.692986 O\n0.223767 0.094304 0.069045 O\n0.776233 0.905696 0.930955 O\n0.116711 0.811172 0.990613 O\n0.883289 0.188828 0.009387 O\n0.515943 0.396868 0.122125 O\n0.484057 0.603132 0.877875 O\n0.138515 0.877457 0.533073 O\n0.861485 0.122543 0.466927 O\n0.275981 0.888384 0.855356 O\n0.724019 0.111616 0.144644 O\n0.714050 0.697500 0.597735 O\n0.285950 0.302500 0.402265 O\n0.383433 0.655369 0.611701 O\n0.616567 0.344631 0.388299 O\n0.982191 0.505727 0.230901 O\n0.017809 0.494273 0.769099 O\n",
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"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.413742438369365,
"density_atomic": 0.08482762712578677,
"volume": 695.5281197776729,
"volume_molar": 7.099268203117435,
"formula_full": "Zn5 P6 H18 O30",
"formula_reduced": "Zn5P6(H3O5)6",
"formula_anonymous": "A5B6C18D30",
"energy": -356.705517,
"energy_per_atom": -6.045856220338983,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.095517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.292000Z",
"spacegroup": 2
},
{
"id": "mp-1017546",
"created_at": "2022-09-04T14:42:43.403882Z",
"structure_string": "Zr2 N2\n1.0\n1.608315 -2.785683 0.000000\n1.608315 2.785683 0.000000\n0.000000 0.000000 5.709400\nZr N\n2 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 6.831220122481746,
"density_atomic": 0.07818739047511064,
"volume": 51.15914440543093,
"volume_molar": 7.7021892192667885,
"formula_full": "Zr2 N2",
"formula_reduced": "ZrN",
"formula_anonymous": "AB",
"energy": -39.83623925,
"energy_per_atom": -9.9590598125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.11423925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.480000Z",
"spacegroup": 194
}
]
}