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"results": [
{
"id": "mp-1033815",
"created_at": "2022-09-04T14:41:01.714519Z",
"structure_string": "Hf1 Mg14 Nb1 O16\n1.0\n8.683871 0.000000 -0.000000\n0.000000 8.683871 -0.000000\n0.000000 0.000000 4.370566\nHf Mg Nb O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.251912 0.500000 Mg\n-0.000000 0.748088 0.500000 Mg\n0.500000 0.243913 0.500000 Mg\n0.500000 0.756087 0.500000 Mg\n0.251912 0.000000 0.500000 Mg\n0.243913 0.500000 0.500000 Mg\n0.748088 -0.000000 0.500000 Mg\n0.756087 0.500000 0.500000 Mg\n0.245981 0.245981 -0.000000 Mg\n0.245981 0.754019 0.000000 Mg\n0.754019 0.245981 -0.000000 Mg\n0.754019 0.754019 0.000000 Mg\n-0.000000 0.000000 0.000000 Nb\n0.263528 -0.000000 0.000000 O\n0.248111 0.500000 -0.000000 O\n0.736472 0.000000 0.000000 O\n0.751889 0.500000 0.000000 O\n0.250793 0.250793 0.500000 O\n0.250793 0.749207 0.500000 O\n0.749207 0.250793 0.500000 O\n0.749207 0.749207 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.263528 0.000000 O\n-0.000000 0.736472 -0.000000 O\n0.500000 0.248111 0.000000 O\n0.500000 0.751889 -0.000000 O\n",
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{
"id": "mp-1210653",
"created_at": "2022-09-04T14:41:01.716053Z",
"structure_string": "Lu16 Cd4 Ir4\n1.0\n0.000000 6.688659 6.688659\n6.688659 0.000000 6.688659\n6.688659 6.688659 0.000000\nLu Cd Ir\n16 4 4\ndirect\n0.349054 0.349054 0.349054 Lu\n0.349054 0.349054 0.952837 Lu\n0.349054 0.952837 0.349054 Lu\n0.952837 0.349054 0.349054 Lu\n0.810352 0.189648 0.189648 Lu\n0.189648 0.810352 0.810352 Lu\n0.189648 0.810352 0.189648 Lu\n0.810352 0.189648 0.810352 Lu\n0.189648 0.189648 0.810352 Lu\n0.810352 0.810352 0.189648 Lu\n0.937649 0.562351 0.562351 Lu\n0.562351 0.937649 0.937649 Lu\n0.562351 0.937649 0.562351 Lu\n0.937649 0.562351 0.937649 Lu\n0.562351 0.562351 0.937649 Lu\n0.937649 0.937649 0.562351 Lu\n0.581670 0.581670 0.581670 Cd\n0.581670 0.581670 0.254990 Cd\n0.581670 0.254990 0.581670 Cd\n0.254990 0.581670 0.581670 Cd\n0.141990 0.141990 0.141990 Ir\n0.141990 0.141990 0.574029 Ir\n0.141990 0.574029 0.141990 Ir\n0.574029 0.141990 0.141990 Ir\n",
"nsites": 24,
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"elements": [
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"density": 11.148338289219392,
"density_atomic": 0.04010181968329063,
"volume": 598.4765825975765,
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"formula_full": "Lu16 Cd4 Ir4",
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"updated_at": "2021-11-28T01:35:13.984000Z",
"spacegroup": 216
},
{
"id": "mp-772324",
"created_at": "2022-09-04T14:41:01.717636Z",
"structure_string": "Li6 Mg2 Ni6 O16\n1.0\n-4.257398 -2.432700 0.042054\n4.280531 -4.171308 4.809264\n-1.545254 5.817034 4.896578\nLi Mg Ni O\n6 2 6 16\ndirect\n0.994377 0.885770 0.615986 Li\n0.994329 0.385673 0.116048 Li\n0.501702 0.506237 0.998597 Li\n0.501635 0.006161 0.498644 Li\n0.504262 0.739767 0.767685 Li\n0.504228 0.239778 0.267662 Li\n0.498730 0.126018 0.875529 Mg\n0.498948 0.626125 0.375536 Mg\n0.998023 0.253207 0.749055 Ni\n0.500047 0.876729 0.129730 Ni\n0.998081 0.001773 0.003400 Ni\n0.998296 0.753449 0.249278 Ni\n0.499733 0.376381 0.629558 Ni\n0.998056 0.501587 0.503394 Ni\n0.208762 0.244446 0.979584 O\n0.209052 0.744487 0.479820 O\n0.772684 0.519769 0.247769 O\n0.772347 0.019644 0.747806 O\n0.256562 0.153055 0.643021 O\n0.257206 0.653766 0.143348 O\n0.742700 0.864111 0.348127 O\n0.742290 0.363749 0.847978 O\n0.757608 0.770690 0.027505 O\n0.757320 0.270460 0.527420 O\n0.253667 0.477612 0.742316 O\n0.253812 0.977767 0.242404 O\n0.262447 0.389578 0.408357 O\n0.262450 0.889603 0.908455 O\n0.735959 0.101935 0.111620 O\n0.735608 0.601523 0.611402 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.203366469602979,
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"volume": 275.9054639098915,
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"formula_full": "Li6 Mg2 Ni6 O16",
"formula_reduced": "Li3MgNi3O8",
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"energy": -174.89944293,
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"spacegroup": 3
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{
"id": "mp-999460",
"created_at": "2022-09-04T14:41:04.071507Z",
"structure_string": "Na1 Sc1 S2\n1.0\n6.714610 -1.884894 0.000000\n6.714610 1.884894 0.000000\n6.185491 0.000000 3.221570\nNa Sc S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.738810 0.738810 0.738810 S\n0.261190 0.261190 0.261190 S\n",
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"density": 2.689469751278976,
"density_atomic": 0.04905177171329539,
"volume": 81.54649384286782,
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"formula_full": "Na1 Sc1 S2",
"formula_reduced": "NaScS2",
"formula_anonymous": "ABC2",
"energy": -23.89119934,
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"total_magnetization": 1.2e-06,
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"updated_at": "2021-11-28T01:35:11.859000Z",
"spacegroup": 166
},
{
"id": "mp-1105546",
"created_at": "2022-09-04T14:41:01.560356Z",
"structure_string": "La1 Fe4 Cu3 O12\n1.0\n-3.754026 3.759325 -3.749864\n3.754016 -3.759341 -3.749870\n-3.754010 -3.759324 -3.749881\nLa Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.144313 0.832828 0.688516 O\n0.478657 0.167173 0.688515 O\n0.521343 0.832827 0.311485 O\n0.855687 0.167172 0.311484 O\n0.687906 0.854427 0.833478 O\n0.687906 0.521383 0.166523 O\n0.312094 0.478617 0.833477 O\n0.312094 0.145573 0.166522 O\n0.167247 0.311508 0.521246 O\n0.832755 0.311508 0.855737 O\n0.167245 0.688492 0.144263 O\n0.832753 0.688492 0.478754 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 211.6807877826034,
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"formula_full": "La1 Fe4 Cu3 O12",
"formula_reduced": "LaFe4(CuO4)3",
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"spacegroup": 204
},
{
"id": "mp-1176000",
"created_at": "2022-09-04T14:41:01.581767Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.970463 0.000000 0.000000\n0.102749 9.987182 0.000000\n-0.009060 -2.081058 -9.793405\nLi Mn Co O\n9 2 5 16\ndirect\n0.998432 0.268117 0.870807 Li\n0.495062 0.741439 0.866513 Li\n0.503762 0.255577 0.630958 Li\n0.993189 0.739634 0.618404 Li\n0.002827 0.261553 0.387426 Li\n0.500984 0.728976 0.373822 Li\n0.497482 0.276326 0.129232 Li\n0.005909 0.727630 0.122583 Li\n0.996650 0.502956 0.249461 Li\n0.990070 0.001444 0.996330 Mn\n0.508580 0.999745 0.252881 Mn\n0.504101 0.497132 0.012997 Co\n0.472495 0.001058 0.738891 Co\n0.002617 0.500181 0.754185 Co\n0.027926 0.997530 0.508798 Co\n0.495432 0.499957 0.492501 Co\n0.492544 0.107781 0.948787 O\n0.007704 0.620569 0.923991 O\n0.991990 0.122125 0.693234 O\n0.494123 0.610489 0.672676 O\n0.523822 0.108751 0.428658 O\n0.967412 0.612579 0.440860 O\n0.005419 0.105342 0.189788 O\n0.499131 0.621710 0.173282 O\n0.507363 0.387077 0.816932 O\n0.978355 0.890051 0.820965 O\n0.031776 0.387678 0.570757 O\n0.509848 0.878056 0.561204 O\n0.499627 0.382201 0.335807 O\n0.006939 0.890250 0.297513 O\n0.998254 0.378423 0.060245 O\n0.490177 0.897664 0.059512 O\n",
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"volume": 290.5365842039851,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Yb1 Sm1 Ag2\n1.0\n0.000000 3.671571 3.671571\n3.671571 0.000000 3.671571\n3.671571 3.671571 0.000000\nYb Sm Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
"id": "mp-1520768",
"created_at": "2022-09-04T14:41:01.587337Z",
"structure_string": "Li1 Ce1 Ti4 O12\n1.0\n0.000000 -3.753387 -3.778655\n0.000000 -3.753387 3.778655\n-7.745272 0.000000 0.000000\nLi Ce Ti O\n1 1 4 12\ndirect\n0.981151 0.018849 0.000000 Li\n0.524562 0.475438 0.500000 Ce\n0.489007 0.986683 0.229328 Ti\n0.489007 0.986683 0.770672 Ti\n0.013317 0.510993 0.770672 Ti\n0.013317 0.510993 0.229328 Ti\n0.302285 0.300614 0.270373 O\n0.699386 0.697715 0.270373 O\n0.699386 0.697715 0.729627 O\n0.302285 0.300614 0.729627 O\n0.186576 0.813424 0.186535 O\n0.771265 0.228735 0.309699 O\n0.771265 0.228735 0.690301 O\n0.186576 0.813424 0.813465 O\n0.591863 0.024081 0.000000 O\n0.447612 0.932879 0.500000 O\n0.975919 0.408137 0.000000 O\n0.067121 0.552388 0.500000 O\n",
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"formula_full": "Li1 Ce1 Ti4 O12",
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{
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"structure_string": "Cs1 Br2 F1\n1.0\n4.392318 0.000000 0.000000\n0.000000 4.392318 0.000000\n0.000000 0.000000 7.372593\nCs Br F\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.337556 Br\n0.500000 0.500000 0.662444 Br\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-1274319",
"created_at": "2022-09-04T14:41:01.590744Z",
"structure_string": "Li4 V6 O12\n1.0\n1.758946 -4.172979 -2.513649\n4.360358 -0.262933 5.001792\n-4.406177 -4.452725 2.543259\nLi V O\n4 6 12\ndirect\n0.996077 0.675871 0.675567 Li\n0.496252 0.175795 0.175437 Li\n0.998568 0.332513 0.332066 Li\n0.498601 0.832585 0.832103 Li\n0.248713 0.749356 0.248941 V\n0.252493 0.085697 0.583383 V\n0.252342 0.412632 0.914284 V\n0.748704 0.248854 0.749267 V\n0.752552 0.585626 0.083329 V\n0.752203 0.912876 0.414058 V\n0.387690 0.135226 0.855075 O\n0.887832 0.635363 0.354881 O\n0.620770 0.848515 0.134211 O\n0.120927 0.348449 0.634517 O\n0.865434 0.319558 0.037113 O\n0.365512 0.819758 0.536891 O\n0.382338 0.468821 0.184918 O\n0.882280 0.968659 0.684816 O\n0.629089 0.534808 0.814607 O\n0.128932 0.035021 0.314563 O\n0.116319 0.686962 0.969891 O\n0.616373 0.187056 0.470082 O\n",
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{
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"created_at": "2022-09-04T14:41:01.591523Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.342848 0.000000 0.000000\n-1.809866 8.157970 0.000000\n-3.213184 -3.998716 8.992448\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.460692 0.705879 0.927641 Na\n0.945769 0.199801 0.913230 Na\n0.727584 0.747599 0.731877 Na\n0.999510 0.481763 0.732751 Na\n0.000490 0.518237 0.267249 Na\n0.272416 0.252401 0.268123 Na\n0.539308 0.294121 0.072359 Na\n0.054231 0.800199 0.086770 Na\n0.549421 0.299517 0.656917 Fe\n0.071137 0.821610 0.653800 Fe\n0.928863 0.178390 0.346200 Fe\n0.450579 0.700483 0.343083 Fe\n0.308258 0.557031 0.573723 P\n0.809057 0.060714 0.577994 P\n0.691742 0.442969 0.426277 P\n0.190943 0.939286 0.422006 P\n0.736205 0.481817 0.935985 C\n0.220972 0.975275 0.934591 C\n0.779028 0.024725 0.065409 C\n0.263795 0.518183 0.064015 C\n0.702300 0.937409 0.925581 O\n0.176059 0.441226 0.923462 O\n0.589691 0.340372 0.873562 O\n0.078094 0.827491 0.870253 O\n0.785567 0.537444 0.844238 O\n0.276503 0.024498 0.843196 O\n0.915331 0.978292 0.675692 O\n0.225748 0.663527 0.671273 O\n0.430737 0.490748 0.676089 O\n0.742371 0.183364 0.679497 O\n0.843215 0.598316 0.570274 O\n0.342375 0.086134 0.566325 O\n0.936262 0.183606 0.536936 O\n0.426789 0.678036 0.526166 O\n0.063738 0.816394 0.463064 O\n0.573211 0.321964 0.473834 O\n0.657625 0.913866 0.433675 O\n0.156785 0.401684 0.429726 O\n0.257629 0.816636 0.320503 O\n0.569263 0.509252 0.323911 O\n0.774252 0.336473 0.328727 O\n0.084669 0.021708 0.324308 O\n0.723497 0.975502 0.156804 O\n0.214433 0.462556 0.155762 O\n0.921906 0.172509 0.129747 O\n0.410309 0.659628 0.126438 O\n0.823941 0.558774 0.076538 O\n0.297700 0.062591 0.074419 O\n",
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"elements": [
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],
"chemical_system": "C-Fe-Na-O-P",
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"density_atomic": 0.07842722835525145,
"volume": 612.0323388527084,
"volume_molar": 7.67863519633964,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.11880983,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -320.85880983,
"band_gap": 2.1587,
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"total_magnetization": 20.0053006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.359000Z",
"spacegroup": 2
},
{
"id": "mp-1225892",
"created_at": "2022-09-04T14:41:01.593245Z",
"structure_string": "Cs1 N3\n1.0\n0.000000 4.101117 0.000000\n0.000000 0.000000 5.741748\n4.101117 0.000000 0.000000\nCs N\n1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 N\n0.000000 0.792677 0.000000 N\n0.000000 0.207323 0.000000 N\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Cs-N",
"density": 3.0078342737685175,
"density_atomic": 0.041420138313472,
"volume": 96.57138201054704,
"volume_molar": 14.539161396381152,
"formula_full": "Cs1 N3",
"formula_reduced": "CsN3",
"formula_anonymous": "AB3",
"energy": -27.53220065,
"energy_per_atom": -6.8830501625,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.44920065,
"band_gap": 3.79,
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"total_magnetization": 0.0005313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.214000Z",
"spacegroup": 123
}
]
}