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{
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{
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"created_at": "2022-09-04T14:48:07.192380Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.871939 -0.190103 0.292800\n-0.215810 5.789249 0.049429\n0.416325 0.066173 9.093238\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.152019 0.443228 0.552451 Ca\n0.555892 0.434793 0.799825 La\n0.085655 0.038654 0.246178 La\n0.777956 0.565595 0.423616 Co\n0.524200 0.988516 0.008203 Co\n0.023045 0.499623 0.009069 Sb\n0.523848 0.008425 0.501114 Sb\n0.483007 0.571777 0.215401 Pb\n0.982726 0.948034 0.772854 Pb\n0.720738 0.899678 0.327749 O\n0.130291 0.546605 0.792713 O\n0.348454 0.137004 0.677379 O\n0.954588 0.447216 0.231375 O\n0.257856 0.797627 0.439232 O\n0.752621 0.687999 0.975251 O\n0.783252 0.245898 0.551060 O\n0.293344 0.303896 0.024637 O\n0.369036 0.241597 0.381945 O\n0.809100 0.217603 0.960475 O\n0.638464 0.733499 0.610203 O\n0.214859 0.805235 0.040936 O\n",
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"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
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{
"id": "mp-568968",
"created_at": "2022-09-04T14:48:07.196099Z",
"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n-4.118846 4.118846 3.569253\n4.118846 -4.118846 3.569253\n4.118846 4.118846 -3.569253\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.901820 0.559371 0.000000 Se\n0.559371 0.901820 0.000000 Se\n0.098180 0.098180 0.657552 Se\n0.440629 0.440629 0.342448 Se\n",
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"spacegroup": 121
},
{
"id": "mp-10762",
"created_at": "2022-09-04T14:48:07.199217Z",
"structure_string": "Cd6 As4\n1.0\n6.479825 0.000000 0.000000\n0.000000 6.479825 0.000000\n0.000000 0.000000 6.479825\nCd As\n6 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.250000 0.750000 0.750000 As\n0.750000 0.750000 0.250000 As\n0.750000 0.250000 0.750000 As\n0.250000 0.250000 0.250000 As\n",
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"formula_full": "Cd6 As4",
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{
"id": "mp-1094412",
"created_at": "2022-09-04T14:48:07.216534Z",
"structure_string": "Mg8 Ti8\n1.0\n4.825116 0.000000 0.000000\n0.000000 5.174035 0.000000\n0.000000 0.000000 12.546538\nMg Ti\n8 8\ndirect\n0.000000 0.676298 0.000000 Mg\n0.000000 0.166808 0.368864 Mg\n0.000000 0.684219 0.500000 Mg\n0.000000 0.166808 0.631136 Mg\n0.500000 0.315781 0.000000 Mg\n0.500000 0.833192 0.131136 Mg\n0.500000 0.323702 0.500000 Mg\n0.500000 0.833192 0.868864 Mg\n0.000000 0.183621 0.139793 Ti\n0.000000 0.656866 0.247580 Ti\n0.000000 0.656866 0.752420 Ti\n0.000000 0.183621 0.860207 Ti\n0.500000 0.343134 0.252420 Ti\n0.500000 0.816379 0.360207 Ti\n0.500000 0.816379 0.639793 Ti\n0.500000 0.343134 0.747580 Ti\n",
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"formula_full": "Mg8 Ti8",
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{
"id": "mp-1097256",
"created_at": "2022-09-04T14:48:07.692457Z",
"structure_string": "Li2 Ga1 Hg1\n1.0\n-5.460114 5.573614 7.705546\n5.460114 -5.573614 7.705546\n5.460114 5.573614 -7.705546\nLi Ga Hg\n2 1 1\ndirect\n0.244165 0.000000 0.244165 Li\n0.755835 0.000000 0.755835 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
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{
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"structure_string": "Li1 La2 H1 O3\n1.0\n-1.790848 1.899197 6.465288\n1.790848 -1.899197 6.465288\n1.790848 1.899197 -6.465288\nLi La H O\n1 2 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.363446 0.363446 0.000000 La\n0.636554 0.636554 0.000000 La\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 O\n0.822774 0.822774 0.000000 O\n0.177226 0.177226 0.000000 O\n",
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{
"id": "mp-1218959",
"created_at": "2022-09-04T14:48:07.173813Z",
"structure_string": "Sr10 Ca4 Cu10 Bi11 O40\n1.0\n-7.958654 -2.653405 0.000000\n5.305462 -2.652476 -15.870477\n2.652271 -7.958357 0.000000\nSr Ca Cu Bi O\n10 4 10 11 40\ndirect\n0.409389 0.218779 0.790611 Sr\n0.609028 0.216454 0.391042 Sr\n0.808968 0.216441 0.992525 Sr\n0.007473 0.216441 0.591035 Sr\n0.207426 0.216454 0.192505 Sr\n0.392574 0.783546 0.607495 Sr\n0.592527 0.783559 0.208965 Sr\n0.791032 0.783559 0.807475 Sr\n0.990972 0.783546 0.408958 Sr\n0.190611 0.781221 0.009389 Sr\n0.501599 0.000000 0.497803 Ca\n0.702213 0.000000 0.101519 Ca\n0.897787 0.000000 0.698481 Ca\n0.098401 0.000000 0.302197 Ca\n0.049318 0.102291 0.949666 Cu\n0.250328 0.102293 0.547067 Cu\n0.451965 0.102293 0.150640 Cu\n0.652973 0.102291 0.748043 Cu\n0.850577 0.101154 0.349423 Cu\n0.749423 0.898846 0.450577 Cu\n0.947027 0.897709 0.051957 Cu\n0.148035 0.897707 0.649360 Cu\n0.349672 0.897707 0.252933 Cu\n0.550682 0.897709 0.850334 Cu\n0.197554 0.395124 0.802848 Bi\n0.397204 0.395127 0.402458 Bi\n0.597922 0.395127 0.002416 Bi\n0.797570 0.395124 0.602028 Bi\n0.997561 0.395122 0.202439 Bi\n0.602439 0.604878 0.597561 Bi\n0.802430 0.604876 0.197972 Bi\n0.002078 0.604873 0.797584 Bi\n0.202796 0.604873 0.397542 Bi\n0.402446 0.604876 0.997152 Bi\n0.300000 0.000000 0.900000 Bi\n0.132707 0.264292 0.867696 O\n0.332332 0.264295 0.468394 O\n0.531963 0.264295 0.067311 O\n0.731585 0.264292 0.668012 O\n0.932192 0.264385 0.267808 O\n0.667808 0.735615 0.532192 O\n0.868415 0.735708 0.131988 O\n0.068037 0.735705 0.732689 O\n0.267668 0.735705 0.331606 O\n0.467293 0.735708 0.932304 O\n0.496815 0.393631 0.703185 O\n0.697432 0.393666 0.303491 O\n0.896537 0.393681 0.903831 O\n0.097144 0.393681 0.502488 O\n0.296235 0.393666 0.102843 O\n0.303765 0.606334 0.697157 O\n0.502856 0.606319 0.297512 O\n0.703462 0.606319 0.896169 O\n0.902568 0.606334 0.496509 O\n0.103185 0.606369 0.096815 O\n0.251389 0.101626 0.048993 O\n0.450237 0.101626 0.649381 O\n0.651084 0.101389 0.249158 O\n0.850721 0.101442 0.849279 O\n0.050305 0.101389 0.449453 O\n0.649245 0.898584 0.650178 O\n0.849340 0.898584 0.251238 O\n0.049468 0.898362 0.851207 O\n0.249267 0.898534 0.450733 O\n0.448894 0.898362 0.050431 O\n0.549695 0.898611 0.350547 O\n0.749279 0.898558 0.950721 O\n0.948916 0.898611 0.550842 O\n0.149763 0.898374 0.150619 O\n0.348612 0.898374 0.751007 O\n0.151106 0.101638 0.749569 O\n0.350733 0.101466 0.349267 O\n0.550532 0.101638 0.948793 O\n0.750660 0.101416 0.548762 O\n0.950755 0.101416 0.149822 O\n",
"nsites": 75,
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"volume": 1116.8905148563751,
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"formula_full": "Sr10 Ca4 Cu10 Bi11 O40",
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{
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"structure_string": "Sr2 Li1 N1\n1.0\n-1.961748 1.961748 6.918031\n1.961748 -1.961748 6.918031\n1.961748 1.961748 -6.918031\nSr Li N\n2 1 1\ndirect\n0.664167 0.664167 0.000000 Sr\n0.350064 0.350064 0.000000 Sr\n0.980738 0.980738 0.000000 Li\n0.838031 0.838031 0.000000 N\n",
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{
"id": "mp-6119",
"created_at": "2022-09-04T14:48:07.192388Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n-1.925498 1.925498 14.385696\n1.925498 -1.925498 14.385696\n1.925498 1.925498 -14.385696\nNa Nd Ti O\n2 2 3 10\ndirect\n0.712019 0.712019 0.000000 Na\n0.287981 0.287981 0.000000 Na\n0.575261 0.575261 0.000000 Nd\n0.424739 0.424739 0.000000 Nd\n0.853264 0.853264 0.000000 Ti\n0.146736 0.146736 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.368218 0.868218 0.500000 O\n0.868218 0.368218 0.500000 O\n0.631782 0.131782 0.500000 O\n0.131782 0.631782 0.500000 O\n0.792028 0.792028 0.000000 O\n0.207972 0.207972 0.000000 O\n0.500000 0.000000 0.500000 O\n0.067349 0.067349 0.000000 O\n0.932651 0.932651 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Ti",
"O"
],
"chemical_system": "Na-Nd-O-Ti",
"density": 4.966296091670517,
"density_atomic": 0.0796841433015027,
"volume": 213.3423200106038,
"volume_molar": 7.55751459511071,
"formula_full": "Na2 Nd2 Ti3 O10",
"formula_reduced": "Na2Nd2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -142.49490984,
"energy_per_atom": -8.38205352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.62490984,
"band_gap": 2.0423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.976000Z",
"spacegroup": 139
},
{
"id": "mp-686765",
"created_at": "2022-09-04T14:48:07.193627Z",
"structure_string": "Y2 Ti4 Cd2 O12 F2\n1.0\n-3.547916 3.703688 5.089687\n3.547916 -3.703688 5.089687\n3.547916 3.703688 -5.089687\nY Ti Cd O F\n2 4 2 12 2\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.428187 0.168352 0.841515 O\n0.415401 0.165401 0.250000 O\n0.428187 0.586672 0.259835 O\n0.826837 0.168352 0.240165 O\n0.826837 0.586672 0.658485 O\n0.829103 0.579103 0.250000 O\n0.173163 0.413328 0.341515 O\n0.170897 0.420897 0.750000 O\n0.173163 0.831648 0.759835 O\n0.571813 0.413328 0.740165 O\n0.584599 0.834599 0.750000 O\n0.571813 0.831648 0.158485 O\n0.866247 0.116247 0.750000 F\n0.133753 0.883753 0.250000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Y",
"Ti",
"Cd",
"O",
"F"
],
"chemical_system": "Cd-F-O-Ti-Y",
"density": 5.115235582750785,
"density_atomic": 0.08223636220508107,
"volume": 267.5215611451342,
"volume_molar": 7.322965897958841,
"formula_full": "Y2 Ti4 Cd2 O12 F2",
"formula_reduced": "YTi2CdO6F",
"formula_anonymous": "ABCD2E6",
"energy": -179.63232476999997,
"energy_per_atom": -8.165105671363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.46432477,
"band_gap": 1.209,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.959000Z",
"spacegroup": 74
}
]
}