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{
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{
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{
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{
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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",
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{
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{
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"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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"elements": [
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"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.931263607937711,
"density_atomic": 0.0681794879078098,
"volume": 308.0105269842383,
"volume_molar": 8.832774995527911,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.81599001,
"band_gap": 0.9810999999999996,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:26.831000Z",
"spacegroup": 1
},
{
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"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",
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"elements": [
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],
"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,
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"energy_uncorrected": -135.62490984,
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"is_magnetic": false,
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"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",
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"elements": [
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"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",
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"energy": -179.63232476999997,
"energy_per_atom": -8.165105671363635,
"energy_above_hull": null,
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"energy_uncorrected": -170.46432477,
"band_gap": 1.209,
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"total_magnetization": 5.2e-05,
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"updated_at": "2021-11-28T01:38:25.959000Z",
"spacegroup": 74
},
{
"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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"volume": 242.20797196969772,
"volume_molar": 18.232631254945677,
"formula_full": "K2 Sn1 Hg1 Se4",
"formula_reduced": "K2SnHgSe4",
"formula_anonymous": "ABC2D4",
"energy": -28.16340954,
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"updated_at": "2021-11-28T01:38:25.368000Z",
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]
}