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{
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{
"id": "mp-978853",
"created_at": "2022-09-04T14:44:20.796650Z",
"structure_string": "Sr1 Ge2 Ir2\n1.0\n-2.117349 2.117349 5.417803\n2.117349 -2.117349 5.417803\n2.117349 2.117349 -5.417803\nSr Ge Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.370150 0.370150 0.000000 Ge\n0.629850 0.629850 0.000000 Ge\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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{
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"nsites": 10,
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"spacegroup": 225
},
{
"id": "mp-1038976",
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"structure_string": "Ce1 Mg5\n1.0\n1.590900 -2.755519 0.000000\n1.590900 2.755519 0.000000\n0.000000 0.000000 16.136789\nCe Mg\n1 5\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.821234 Mg\n0.666667 0.333333 0.661784 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.338216 Mg\n0.000000 0.000000 0.178766 Mg\n",
"nsites": 6,
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"volume": 141.47946464104066,
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"formula_full": "Ce1 Mg5",
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"updated_at": "2021-11-28T01:36:32.454000Z",
"spacegroup": 187
},
{
"id": "mp-1074738",
"created_at": "2022-09-04T14:44:20.862040Z",
"structure_string": "Mg8 Si4\n1.0\n4.621584 0.000000 0.000000\n0.000000 6.142438 0.000000\n0.000000 0.000000 7.974263\nMg Si\n8 4\ndirect\n0.250000 0.766238 0.082291 Mg\n0.750000 0.233762 0.917709 Mg\n0.750000 0.733762 0.582291 Mg\n0.250000 0.266238 0.417709 Mg\n0.250000 0.995522 0.741931 Mg\n0.750000 0.004478 0.258069 Mg\n0.750000 0.504478 0.241931 Mg\n0.250000 0.495522 0.758069 Mg\n0.250000 0.258569 0.083670 Si\n0.750000 0.741431 0.916330 Si\n0.750000 0.241431 0.583670 Si\n0.250000 0.758569 0.416330 Si\n",
"nsites": 12,
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"chemical_system": "Mg-Si",
"density": 2.2503847922282443,
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"volume": 226.37172882121624,
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"formula_full": "Mg8 Si4",
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"spacegroup": 62
},
{
"id": "mp-1201442",
"created_at": "2022-09-04T14:44:20.862708Z",
"structure_string": "Tl8 Si10 O24\n1.0\n5.900825 4.687606 0.000000\n-5.900825 4.687606 0.000000\n0.000000 1.059605 13.285407\nTl Si O\n8 10 24\ndirect\n0.075394 0.133444 0.622787 Tl\n0.866556 0.924606 0.877213 Tl\n0.924606 0.866556 0.377213 Tl\n0.133444 0.075394 0.122787 Tl\n0.033897 0.629200 0.632105 Tl\n0.370800 0.966103 0.867895 Tl\n0.966103 0.370800 0.367895 Tl\n0.629200 0.033897 0.132105 Tl\n0.637631 0.246032 0.582141 Si\n0.753968 0.362369 0.917859 Si\n0.362369 0.753968 0.417859 Si\n0.246032 0.637631 0.082141 Si\n0.381874 0.166944 0.397979 Si\n0.833056 0.618126 0.102021 Si\n0.618126 0.833056 0.602021 Si\n0.166944 0.381874 0.897979 Si\n0.510516 0.489484 0.750000 Si\n0.489484 0.510516 0.250000 Si\n0.534358 0.359386 0.659253 O\n0.640614 0.465642 0.840747 O\n0.465642 0.640614 0.340747 O\n0.359386 0.534358 0.159253 O\n0.564369 0.702679 0.707989 O\n0.297321 0.435631 0.792011 O\n0.435631 0.297321 0.292011 O\n0.702679 0.564369 0.207989 O\n0.853602 0.331119 0.563862 O\n0.668881 0.146398 0.936138 O\n0.146398 0.668881 0.436138 O\n0.331119 0.853602 0.063862 O\n0.538344 0.247869 0.475354 O\n0.752131 0.461656 0.024646 O\n0.461656 0.752131 0.524646 O\n0.247869 0.538344 0.975354 O\n0.590552 0.034983 0.632529 O\n0.965017 0.409448 0.867471 O\n0.409448 0.965017 0.367471 O\n0.034983 0.590552 0.132529 O\n0.176464 0.158195 0.440598 O\n0.841805 0.823536 0.059402 O\n0.823536 0.841805 0.559402 O\n0.158195 0.176464 0.940598 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Tl",
"density": 5.196257648486302,
"density_atomic": 0.05714531021469376,
"volume": 734.9684487179588,
"volume_molar": 10.538293934139025,
"formula_full": "Tl8 Si10 O24",
"formula_reduced": "Tl4Si5O12",
"formula_anonymous": "A4B5C12",
"energy": -302.70802235,
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"spacegroup": 15
},
{
"id": "mp-1185246",
"created_at": "2022-09-04T14:44:21.650674Z",
"structure_string": "Li1 Yb2 Cd1\n1.0\n0.000000 3.832413 3.832413\n3.832413 0.000000 3.832413\n3.832413 3.832413 0.000000\nLi Yb Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Yb",
"Cd"
],
"chemical_system": "Cd-Li-Yb",
"density": 6.865282724320901,
"density_atomic": 0.03553146232948679,
"volume": 112.57628416493532,
"volume_molar": 16.948755736974988,
"formula_full": "Li1 Yb2 Cd1",
"formula_reduced": "LiYb2Cd",
"formula_anonymous": "ABC2",
"energy": -6.64133649,
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"spacegroup": 225
},
{
"id": "mp-753977",
"created_at": "2022-09-04T14:44:20.611895Z",
"structure_string": "Li8 Mn6 O4 F12\n1.0\n6.187781 0.191419 0.159545\n-1.539690 4.480679 -5.082834\n1.877703 6.361266 5.058726\nLi Mn O F\n8 6 4 12\ndirect\n0.997943 0.999781 0.023806 Li\n0.997893 0.499884 0.523805 Li\n0.252044 0.750125 0.726600 Li\n0.251882 0.250191 0.226578 Li\n0.470330 0.492616 0.476609 Li\n0.470313 0.992567 0.976491 Li\n0.780133 0.757489 0.773808 Li\n0.780038 0.257433 0.273812 Li\n0.124847 0.625140 0.125110 Mn\n0.362741 0.880029 0.362266 Mn\n0.886920 0.370032 0.888084 Mn\n0.124951 0.125291 0.625093 Mn\n0.363528 0.380045 0.862396 Mn\n0.886296 0.869930 0.387943 Mn\n0.185675 0.917564 0.182238 O\n0.186504 0.417824 0.682522 O\n0.064357 0.833258 0.567465 O\n0.064259 0.333136 0.067762 O\n0.295348 0.057020 0.819526 F\n0.295212 0.557054 0.319592 F\n0.954695 0.192310 0.428690 F\n0.954717 0.692439 0.928725 F\n0.438607 0.206608 0.400208 F\n0.438860 0.706668 0.900060 F\n0.811252 0.042166 0.850128 F\n0.811087 0.541612 0.350423 F\n0.712338 0.967009 0.213391 F\n0.712984 0.466933 0.713640 F\n0.537141 0.783986 0.536620 F\n0.537105 0.283858 0.036613 F\n",
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"formula_full": "Li8 Mn6 O4 F12",
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{
"id": "mp-1031259",
"created_at": "2022-09-04T14:44:21.477531Z",
"structure_string": "Cs1 K1 Mg6 O7\n1.0\n8.046152 0.000000 0.000000\n0.000000 4.992207 0.000000\n0.000000 0.000000 4.992207\nCs K Mg O\n1 1 6 7\ndirect\n0.424163 0.000000 0.000000 Cs\n0.014868 0.000000 0.000000 K\n0.004913 0.500000 0.500000 Mg\n0.512453 0.500000 0.500000 Mg\n0.253302 0.000000 0.500000 Mg\n0.753437 0.000000 0.500000 Mg\n0.253302 0.500000 0.000000 Mg\n0.753437 0.500000 -0.000000 Mg\n0.730764 0.000000 0.000000 O\n0.259102 0.500000 0.500000 O\n0.758117 0.500000 0.500000 O\n0.014792 0.000000 0.500000 O\n0.501279 0.000000 0.500000 O\n0.014792 0.500000 -0.000000 O\n0.501279 0.500000 -0.000000 O\n",
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"volume": 200.5272520242821,
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"formula_full": "Cs1 K1 Mg6 O7",
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"formula_anonymous": "ABC6D7",
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{
"id": "mp-849770",
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"structure_string": "Co2 P2 O8\n1.0\n2.668605 4.324350 0.000000\n-2.668605 4.324350 0.000000\n0.000000 2.468710 8.414321\nCo P O\n2 2 8\ndirect\n0.698946 0.304221 0.747467 Co\n0.304221 0.698946 0.247467 Co\n0.926830 0.322461 0.374220 P\n0.322461 0.926830 0.874220 P\n0.698861 0.437329 0.257496 O\n0.777109 0.230833 0.540743 O\n0.055110 0.206906 0.814756 O\n0.560575 0.032339 0.883354 O\n0.206906 0.055110 0.314756 O\n0.437329 0.698861 0.757496 O\n0.032339 0.560575 0.383354 O\n0.230833 0.777109 0.040743 O\n",
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"formula_full": "Co2 P2 O8",
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{
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"structure_string": "Na2 Hf2 P2 C2 O14\n1.0\n6.655543 0.000000 0.000000\n0.000000 5.555237 0.000000\n0.000000 0.380584 9.300247\nNa Hf P C O\n2 2 2 2 14\ndirect\n0.506383 0.759194 0.796399 Na\n0.006383 0.240806 0.203601 Na\n0.233312 0.209097 0.657432 Hf\n0.733312 0.790903 0.342568 Hf\n0.740037 0.275578 0.561235 P\n0.240037 0.724422 0.438765 P\n0.265737 0.276660 0.926307 C\n0.765737 0.723340 0.073693 C\n0.753207 0.687151 0.944321 O\n0.263364 0.059481 0.867932 O\n0.275975 0.452085 0.822151 O\n0.926296 0.220698 0.655741 O\n0.550080 0.199709 0.644871 O\n0.256048 0.867913 0.578626 O\n0.731710 0.548548 0.517671 O\n0.231710 0.451452 0.482329 O\n0.756048 0.132087 0.421374 O\n0.050080 0.800291 0.355129 O\n0.426296 0.779302 0.344259 O\n0.775975 0.547915 0.177849 O\n0.763364 0.940519 0.132068 O\n0.253207 0.312849 0.055679 O\n",
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{
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"created_at": "2022-09-04T14:44:22.283485Z",
"structure_string": "Sr1 Mg2 Sb2\n1.0\n2.377204 -4.117438 0.000000\n2.377204 4.117438 0.000000\n0.000000 0.000000 7.887666\nSr Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.372265 Mg\n0.333333 0.666667 0.627735 Mg\n0.333333 0.666667 0.256161 Sb\n0.666667 0.333333 0.743839 Sb\n",
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{
"id": "mp-1204915",
"created_at": "2022-09-04T14:44:22.322071Z",
"structure_string": "K8 Se4 S12 O28\n1.0\n19.296121 0.000000 0.000000\n0.000000 5.686190 0.000000\n0.000000 0.069943 9.625896\nK Se S O\n8 4 12 28\ndirect\n0.106942 0.856999 0.999488 K\n0.606942 0.143001 0.500512 K\n0.893058 0.143001 0.000512 K\n0.393058 0.856999 0.499488 K\n0.253724 0.297835 0.155894 K\n0.753724 0.702165 0.344106 K\n0.746276 0.702165 0.844106 K\n0.246276 0.297835 0.655894 K\n0.102997 0.721906 0.460793 Se\n0.602997 0.278094 0.039207 Se\n0.897003 0.278094 0.539207 Se\n0.397003 0.721906 0.960793 Se\n0.079815 0.360454 0.407556 S\n0.579815 0.639546 0.092444 S\n0.920185 0.639546 0.592444 S\n0.420185 0.360454 0.907556 S\n0.215535 0.776531 0.367810 S\n0.715535 0.223469 0.132190 S\n0.784465 0.223469 0.632190 S\n0.284465 0.776531 0.867810 S\n0.050070 0.366558 0.185298 S\n0.550070 0.633442 0.314702 S\n0.949930 0.633442 0.814702 S\n0.449930 0.366558 0.685298 S\n0.256478 0.569166 0.408760 O\n0.756478 0.430834 0.091240 O\n0.743522 0.430834 0.591240 O\n0.243522 0.569166 0.908760 O\n0.206377 0.796714 0.216332 O\n0.706377 0.203286 0.283668 O\n0.793623 0.203286 0.783668 O\n0.293623 0.796714 0.716332 O\n0.238328 0.997159 0.431730 O\n0.738328 0.002841 0.068270 O\n0.761672 0.002841 0.568270 O\n0.261672 0.997159 0.931730 O\n0.007373 0.154237 0.179642 O\n0.507373 0.845763 0.320358 O\n0.992627 0.845763 0.820358 O\n0.492627 0.154237 0.679642 O\n0.115497 0.344434 0.107198 O\n0.615497 0.655566 0.392802 O\n0.884503 0.655566 0.892802 O\n0.384503 0.344434 0.607198 O\n0.014579 0.589554 0.162493 O\n0.514579 0.410446 0.337507 O\n0.985421 0.410446 0.837507 O\n0.485421 0.589554 0.662493 O\n0.615147 0.842198 0.746470 O\n0.115147 0.157802 0.753530 O\n0.384853 0.157802 0.253530 O\n0.884853 0.842198 0.246470 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"Se",
"S",
"O"
],
"chemical_system": "K-O-S-Se",
"density": 2.2976430700239825,
"density_atomic": 0.049234643479920834,
"volume": 1056.1668842226297,
"volume_molar": 12.231510851614036,
"formula_full": "K8 Se4 S12 O28",
"formula_reduced": "K2SeS3O7",
"formula_anonymous": "AB2C3D7",
"energy": -283.8221324,
"energy_per_atom": -5.45811793076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.5861324,
"band_gap": 0.0874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0034658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.788000Z",
"spacegroup": 14
}
]
}