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{
"id": "mp-5396",
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"structure_string": "Mn1 Co2 Sb1\n1.0\n0.000000 3.011613 3.011613\n3.011613 0.000000 3.011613\n3.011613 3.011613 0.000000\nMn Co Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Sr6 Bi2\n1.0\n3.892973 -6.742828 0.000000\n3.892973 6.742828 0.000000\n0.000000 0.000000 6.296381\nSr Bi\n6 2\ndirect\n0.171171 0.342341 0.250000 Sr\n0.657659 0.828829 0.250000 Sr\n0.171171 0.828829 0.250000 Sr\n0.828829 0.657659 0.750000 Sr\n0.342341 0.171171 0.750000 Sr\n0.828829 0.171171 0.750000 Sr\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
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{
"id": "mp-1103824",
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"structure_string": "Tm2 Ga12\n1.0\n6.017156 0.000000 0.000000\n0.000000 6.017156 0.000000\n0.000000 0.000000 7.542076\nTm Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.160053 Ga\n0.000000 0.000000 0.160053 Ga\n0.000000 0.000000 0.839947 Ga\n0.500000 0.500000 0.839947 Ga\n0.808298 0.691702 0.347148 Ga\n0.308298 0.808298 0.347148 Ga\n0.691702 0.191702 0.347148 Ga\n0.191702 0.308298 0.347148 Ga\n0.691702 0.808298 0.652852 Ga\n0.191702 0.691702 0.652852 Ga\n0.808298 0.308298 0.652852 Ga\n0.308298 0.191702 0.652852 Ga\n",
"nsites": 14,
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"volume": 273.069658116951,
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"formula_full": "Tm2 Ga12",
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{
"id": "mp-1215348",
"created_at": "2022-09-04T14:46:58.012814Z",
"structure_string": "Zr5 Si3\n1.0\n3.723335 0.000000 0.000000\n0.000000 6.461146 0.000000\n0.000000 0.300303 7.150323\nZr Si\n5 3\ndirect\n0.500000 0.292009 0.837680 Zr\n0.500000 0.689667 0.139045 Zr\n0.500000 0.836557 0.708973 Zr\n0.500000 0.147542 0.332394 Zr\n0.000000 0.543743 0.484358 Zr\n0.000000 0.131365 0.605799 Si\n0.000000 0.369161 0.133500 Si\n0.000000 0.599956 0.868253 Si\n",
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"formula_full": "Zr5 Si3",
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},
{
"id": "mp-22636",
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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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"density": 12.087661220868483,
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"volume": 171.59821266751075,
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"formula_full": "Ta4 Ni4 Ge4",
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"spacegroup": 62
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{
"id": "mp-775414",
"created_at": "2022-09-04T14:46:58.016042Z",
"structure_string": "Mg1 Cr7 S12 O48\n1.0\n8.297586 0.001072 -0.002244\n-4.150500 2.392985 7.441624\n4.145221 -11.985567 7.445358\nMg Cr S O\n1 7 12 48\ndirect\n0.357663 0.392859 0.678160 Mg\n0.152732 0.376292 0.075053 Cr\n0.354222 0.889415 0.178178 Cr\n0.150071 0.878101 0.574775 Cr\n0.643413 0.608464 0.323204 Cr\n0.848724 0.122374 0.424493 Cr\n0.645156 0.110888 0.820264 Cr\n0.848459 0.623326 0.924385 Cr\n0.041229 0.021234 0.231535 S\n0.040720 0.523588 0.729761 S\n0.461709 0.876021 0.374014 S\n0.538226 0.621585 0.126052 S\n0.251769 0.271201 0.478092 S\n0.251478 0.768879 0.979130 S\n0.748939 0.231626 0.019764 S\n0.750210 0.732117 0.520500 S\n0.460874 0.377805 0.875469 S\n0.539390 0.121979 0.625189 S\n0.958356 0.478345 0.268674 S\n0.956829 0.978599 0.769480 S\n0.297417 0.866986 0.054404 O\n0.107440 0.664113 0.257601 O\n0.013451 0.131559 0.163583 O\n0.009366 0.633764 0.663246 O\n0.378443 0.924463 0.307896 O\n0.026574 0.071068 0.326643 O\n0.019413 0.567808 0.827384 O\n0.326145 0.818501 0.476455 O\n0.348110 0.459371 0.141968 O\n0.346448 0.959296 0.640168 O\n0.045645 0.211981 0.489349 O\n0.046142 0.710393 0.991909 O\n0.509971 0.769166 0.149436 O\n0.485116 0.725855 0.350388 O\n0.239459 0.046516 0.189127 O\n0.234690 0.547634 0.689824 O\n0.673147 0.680789 0.023430 O\n0.384146 0.382344 0.377540 O\n0.382322 0.886721 0.880726 O\n0.296618 0.366825 0.552495 O\n0.106456 0.159553 0.757987 O\n0.625529 0.578025 0.190998 O\n0.280998 0.115669 0.487252 O\n0.285000 0.617844 0.987153 O\n0.716204 0.383057 0.011916 O\n0.716871 0.884077 0.509314 O\n0.378960 0.426503 0.811507 O\n0.891701 0.835188 0.244717 O\n0.702380 0.633349 0.444813 O\n0.616928 0.113839 0.118085 O\n0.622875 0.620472 0.618004 O\n0.327211 0.314221 0.979712 O\n0.760087 0.452854 0.309660 O\n0.756475 0.950799 0.810676 O\n0.514222 0.269084 0.647407 O\n0.490233 0.230360 0.851245 O\n0.959905 0.794571 0.503377 O\n0.954058 0.289281 0.007700 O\n0.654493 0.035357 0.357479 O\n0.653433 0.537626 0.860729 O\n0.674311 0.176991 0.522225 O\n0.977732 0.432038 0.172063 O\n0.972224 0.928328 0.673636 O\n0.621184 0.069083 0.691204 O\n0.983474 0.366027 0.336254 O\n0.979547 0.862510 0.836768 O\n0.887710 0.337846 0.742696 O\n0.703564 0.134351 0.944109 O\n",
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],
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"density": 2.882042052656107,
"density_atomic": 0.07658599256552527,
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"formula_full": "Mg1 Cr7 S12 O48",
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{
"id": "mp-804134",
"created_at": "2022-09-04T14:46:58.017833Z",
"structure_string": "Li5 Ni3 Sb2 O10\n1.0\n5.239860 0.000000 0.000000\n-1.096730 5.249298 0.000000\n-1.749478 -2.719328 7.232849\nLi Ni Sb O\n5 3 2 10\ndirect\n0.458301 0.115147 0.384500 Li\n0.803000 0.684049 0.808188 Li\n0.500000 0.500000 0.500000 Li\n0.197000 0.315951 0.191812 Li\n0.541699 0.884853 0.615500 Li\n0.000000 0.500000 0.000000 Ni\n0.909514 0.099147 0.897791 Ni\n0.090486 0.900853 0.102209 Ni\n0.702386 0.300774 0.702346 Sb\n0.297614 0.699226 0.297654 Sb\n0.382050 0.388394 0.835360 O\n0.470554 0.827794 0.938636 O\n0.027411 0.225615 0.552900 O\n0.736310 0.989193 0.245739 O\n0.128562 0.579720 0.656233 O\n0.871438 0.420280 0.343767 O\n0.263690 0.010807 0.754261 O\n0.972589 0.774385 0.447100 O\n0.529446 0.172206 0.061364 O\n0.617950 0.611606 0.164640 O\n",
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{
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"structure_string": "Er1 Cd1 Rh2\n1.0\n0.000000 3.309802 3.309802\n3.309802 0.000000 3.309802\n3.309802 3.309802 0.000000\nEr Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Sm1 Ga3 B4 O12\n1.0\n3.746326 -4.785939 0.000000\n3.746326 4.785939 0.000000\n-2.367722 0.000000 5.597684\nSm Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Sm\n0.050036 0.949964 0.500000 Ga\n0.949964 0.500000 0.050036 Ga\n0.500000 0.050036 0.949964 Ga\n0.447402 0.552598 0.000000 B\n0.552598 0.000000 0.447402 B\n0.000000 0.447402 0.552598 B\n0.000000 0.000000 0.000000 B\n0.288057 0.524499 0.126217 O\n0.524499 0.126217 0.288057 O\n0.711943 0.873783 0.475501 O\n0.126217 0.288057 0.524499 O\n0.475501 0.711943 0.873783 O\n0.873783 0.475501 0.711943 O\n0.854704 0.145296 0.000000 O\n0.145296 0.000000 0.854704 O\n0.000000 0.854704 0.145296 O\n0.592420 0.407580 0.000000 O\n0.407580 0.000000 0.592420 O\n0.000000 0.592420 0.407580 O\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n2.064116 5.136380 0.000000\n-2.064116 5.136380 0.000000\n0.000000 0.953892 17.313912\nMg Si\n8 12\ndirect\n0.138963 0.138963 0.976983 Mg\n0.345819 0.345819 0.539528 Mg\n0.973012 0.973012 0.811955 Mg\n0.610879 0.610879 0.673447 Mg\n0.654181 0.654181 0.460472 Mg\n0.861037 0.861037 0.023017 Mg\n0.389121 0.389121 0.326553 Mg\n0.026988 0.026988 0.188045 Mg\n0.277320 0.277320 0.835153 Si\n0.910951 0.910951 0.661276 Si\n0.650469 0.650469 0.840887 Si\n0.300286 0.300286 0.697087 Si\n0.927576 0.927576 0.444850 Si\n0.545617 0.545617 0.073691 Si\n0.699714 0.699714 0.302913 Si\n0.722680 0.722680 0.164847 Si\n0.089049 0.089049 0.338724 Si\n0.349531 0.349531 0.159113 Si\n0.454383 0.454383 0.926309 Si\n0.072424 0.072424 0.555150 Si\n",
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{
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"structure_string": "K2 Li4 H6 O6\n1.0\n0.000000 -5.164591 0.000000\n-5.622994 0.000000 1.346048\n-0.035391 0.000000 -6.322274\nK Li H O\n2 4 6 6\ndirect\n0.750000 0.843682 0.744420 K\n0.250000 0.156318 0.255580 K\n0.495220 0.346507 0.822667 Li\n0.995220 0.653493 0.177333 Li\n0.504780 0.653493 0.177333 Li\n0.004780 0.346507 0.822667 Li\n0.750000 0.229867 0.113558 H\n0.250000 0.770133 0.886442 H\n0.750000 0.018979 0.337620 H\n0.250000 0.981021 0.662380 H\n0.750000 0.379275 0.465617 H\n0.250000 0.620725 0.534383 H\n0.750000 0.384810 0.073881 O\n0.250000 0.615190 0.926119 O\n0.750000 0.916711 0.191240 O\n0.250000 0.083289 0.808760 O\n0.750000 0.318903 0.596442 O\n0.250000 0.681097 0.403558 O\n",
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"H",
"O"
],
"chemical_system": "H-K-Li-O",
"density": 1.8787270016530089,
"density_atomic": 0.09790707180118031,
"volume": 183.84780250146346,
"volume_molar": 6.1508741393360715,
"formula_full": "K2 Li4 H6 O6",
"formula_reduced": "KLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -90.80957519999998,
"energy_per_atom": -5.0449763999999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.6875752,
"band_gap": 4.2639,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.123000Z",
"spacegroup": 11
},
{
"id": "mp-768878",
"created_at": "2022-09-04T14:46:58.032887Z",
"structure_string": "Cu6 Re6 O24\n1.0\n7.026080 0.000000 0.000000\n-1.743918 8.435879 0.000000\n-2.884162 -1.910327 9.540326\nCu Re O\n6 6 24\ndirect\n0.958306 0.795970 0.018944 Cu\n0.465952 0.388223 0.232513 Cu\n0.750016 0.195086 0.411606 Cu\n0.249984 0.804914 0.588394 Cu\n0.534048 0.611777 0.767487 Cu\n0.041694 0.204030 0.981056 Cu\n0.498862 0.777218 0.107626 Re\n0.996143 0.469688 0.253023 Re\n0.200039 0.087691 0.345555 Re\n0.799961 0.912309 0.654445 Re\n0.003857 0.530312 0.746977 Re\n0.501138 0.222782 0.892374 Re\n0.243731 0.770267 0.011215 O\n0.937914 0.605797 0.141384 O\n0.354802 0.216072 0.009698 O\n0.502924 0.602095 0.182529 O\n0.595185 0.951510 0.239301 O\n0.068032 0.992690 0.168061 O\n0.762837 0.361509 0.273168 O\n0.139427 0.346100 0.185487 O\n0.441036 0.222026 0.362890 O\n0.250425 0.936754 0.442801 O\n0.955560 0.808895 0.586979 O\n0.155715 0.581376 0.416845 O\n0.844285 0.418624 0.583155 O\n0.044440 0.191105 0.413021 O\n0.749575 0.063246 0.557199 O\n0.558964 0.777974 0.637110 O\n0.860573 0.653900 0.814513 O\n0.237163 0.638491 0.726832 O\n0.931968 0.007310 0.831939 O\n0.404815 0.048490 0.760699 O\n0.497076 0.397905 0.817471 O\n0.645198 0.783928 0.990302 O\n0.062086 0.394203 0.858616 O\n0.756269 0.229733 0.988785 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cu",
"Re",
"O"
],
"chemical_system": "Cu-O-Re",
"density": 5.528130230488777,
"density_atomic": 0.06366428315825254,
"volume": 565.466195708409,
"volume_molar": 9.459213959938188,
"formula_full": "Cu6 Re6 O24",
"formula_reduced": "CuReO4",
"formula_anonymous": "ABC4",
"energy": -280.87987136,
"energy_per_atom": -7.802218648888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.39187136,
"band_gap": 0.6119999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.078000Z",
"spacegroup": 2
}
]
}