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{
"id": "mp-1210223",
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"structure_string": "Na4 Tb2 Ir3 O12\n1.0\n0.000000 0.000000 -3.207709\n-4.740588 -8.210938 0.000000\n-4.740588 8.210938 0.000000\nNa Tb Ir O\n4 2 3 12\ndirect\n0.500000 0.300980 0.300980 Na\n0.500000 0.000000 0.699020 Na\n0.500000 0.699020 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.666667 0.333333 Tb\n0.500000 0.333333 0.666667 Tb\n0.000000 0.670423 0.670423 Ir\n0.000000 0.000000 0.329577 Ir\n0.000000 0.329577 0.000000 Ir\n0.500000 0.543506 0.543506 O\n0.500000 0.000000 0.456494 O\n0.500000 0.456494 0.000000 O\n0.500000 0.803467 0.803467 O\n0.500000 0.000000 0.196533 O\n0.500000 0.196533 0.000000 O\n0.000000 0.756718 0.216224 O\n0.000000 0.459506 0.243282 O\n0.000000 0.540494 0.783776 O\n0.000000 0.783776 0.540494 O\n0.000000 0.216224 0.756718 O\n0.000000 0.243282 0.459506 O\n",
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{
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{
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{
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{
"id": "mp-1217040",
"created_at": "2022-09-04T14:39:59.825717Z",
"structure_string": "Ti1 Al1 Pd2\n1.0\n2.919742 0.000000 0.000000\n0.000000 2.919742 0.000000\n0.000000 0.000000 7.150953\nTi Al Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.228555 Pd\n0.500000 0.500000 0.771445 Pd\n",
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{
"id": "mp-1232416",
"created_at": "2022-09-04T14:46:16.673850Z",
"structure_string": "Pr4 Mn24 Co10\n1.0\n4.342340 -7.521153 0.000000\n4.342340 7.521153 0.000000\n0.000000 0.000000 8.017516\nPr Mn Co\n4 24 10\ndirect\n0.000000 0.000000 0.250000 Pr\n0.000000 0.000000 0.750000 Pr\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.327001 0.392370 0.250000 Mn\n0.607630 0.934631 0.250000 Mn\n0.065369 0.672999 0.250000 Mn\n0.607630 0.672999 0.250000 Mn\n0.065369 0.392370 0.250000 Mn\n0.327001 0.934631 0.250000 Mn\n0.672999 0.607630 0.750000 Mn\n0.392370 0.065369 0.750000 Mn\n0.934631 0.327001 0.750000 Mn\n0.392370 0.327001 0.750000 Mn\n0.934631 0.607630 0.750000 Mn\n0.672999 0.065369 0.750000 Mn\n0.172444 0.827556 0.533356 Mn\n0.172444 0.344888 0.533356 Mn\n0.655112 0.827556 0.533356 Mn\n0.827556 0.172444 0.466644 Mn\n0.827556 0.655112 0.466644 Mn\n0.344888 0.172444 0.466644 Mn\n0.827556 0.172444 0.033356 Mn\n0.827556 0.655112 0.033356 Mn\n0.344888 0.172444 0.033356 Mn\n0.172444 0.827556 0.966644 Mn\n0.172444 0.344888 0.966644 Mn\n0.655112 0.827556 0.966644 Mn\n0.333333 0.666667 0.395716 Co\n0.666667 0.333333 0.604284 Co\n0.666667 0.333333 0.895716 Co\n0.333333 0.666667 0.104284 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n",
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"volume": 523.6945805123634,
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"formula_full": "Pr4 Mn24 Co10",
"formula_reduced": "Pr2Mn12Co5",
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"updated_at": "2021-11-28T01:37:30.426000Z",
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{
"id": "mp-1078394",
"created_at": "2022-09-04T14:42:08.691744Z",
"structure_string": "Ba2 Lu1 Bi1 O6\n1.0\n5.273485 -3.047054 0.000000\n5.273485 3.047054 0.000000\n3.512877 0.000000 4.975326\nBa Lu Bi O\n2 1 1 6\ndirect\n0.749236 0.749236 0.749236 Ba\n0.250764 0.250764 0.250764 Ba\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Bi\n0.235537 0.746410 0.269856 O\n0.746410 0.269856 0.235537 O\n0.269856 0.235537 0.746410 O\n0.764463 0.253590 0.730144 O\n0.253590 0.730144 0.764463 O\n0.730144 0.764463 0.253590 O\n",
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"volume": 159.89298267674369,
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"formula_full": "Ba2 Lu1 Bi1 O6",
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{
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"created_at": "2022-09-04T14:40:32.123135Z",
"structure_string": "Bi2 Pb2 Cl2 O4\n1.0\n2.857823 -6.341799 0.000000\n2.857823 6.341799 0.000000\n0.000000 0.000000 5.654331\nBi Pb Cl O\n2 2 2 4\ndirect\n0.912429 0.087571 0.750000 Bi\n0.087571 0.912429 0.250000 Bi\n0.606771 0.393229 0.750000 Pb\n0.393229 0.606771 0.250000 Pb\n0.253934 0.746066 0.750000 Cl\n0.746066 0.253934 0.250000 Cl\n0.237727 0.237727 0.500000 O\n0.762273 0.762273 0.000000 O\n0.762273 0.762273 0.500000 O\n0.237727 0.237727 0.000000 O\n",
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{
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"structure_string": "Ba3 La1 Ta3 O12\n1.0\n9.463395 -2.905847 0.000000\n9.463395 2.905847 0.000000\n8.571121 0.000000 4.953350\nBa La Ta O\n3 1 3 12\ndirect\n0.710363 0.710363 0.710363 Ba\n0.288020 0.288020 0.288020 Ba\n0.133140 0.133140 0.133140 Ba\n0.853938 0.853938 0.853938 La\n0.576362 0.576362 0.576362 Ta\n0.423385 0.423385 0.423385 Ta\n0.999315 0.999315 0.999315 Ta\n0.208331 0.711231 0.208331 O\n0.208331 0.208331 0.711231 O\n0.711231 0.208331 0.208331 O\n0.795831 0.288446 0.795831 O\n0.795831 0.795831 0.288446 O\n0.288446 0.795831 0.795831 O\n0.379549 0.874639 0.379549 O\n0.379549 0.379549 0.874639 O\n0.874639 0.379549 0.379549 O\n0.623765 0.126210 0.623765 O\n0.623765 0.623765 0.126210 O\n0.126210 0.623765 0.623765 O\n",
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{
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"created_at": "2022-09-04T14:42:09.250486Z",
"structure_string": "Nd2 Bi2 Ru4 O14\n1.0\n-3.661406 3.709700 5.205261\n3.661406 -3.709700 5.205261\n3.661406 3.709700 -5.205261\nNd Bi Ru O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.626374 0.376374 0.250000 O\n0.373626 0.623626 0.750000 O\n0.327500 0.073869 0.654533 O\n0.919337 0.073869 0.246370 O\n0.921125 0.671125 0.250000 O\n0.919337 0.672967 0.845467 O\n0.327500 0.672967 0.253630 O\n0.327228 0.077228 0.250000 O\n0.672500 0.926131 0.345467 O\n0.080663 0.926131 0.753630 O\n0.078875 0.328875 0.750000 O\n0.080663 0.327033 0.154533 O\n0.672500 0.327033 0.746370 O\n0.672772 0.922772 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:47:02.927463Z",
"structure_string": "Ta4 Cr2 O12\n1.0\n4.836733 0.004804 0.030094\n0.004784 4.836766 0.030157\n0.057291 0.057411 9.236891\nTa Cr O\n4 2 12\ndirect\n0.497568 0.497589 0.167399 Ta\n0.004464 0.004412 0.671496 Ta\n0.502443 0.502422 0.832595 Ta\n0.995558 0.995588 0.328494 Ta\n0.499929 0.499925 0.500100 Cr\n0.999915 0.000011 0.999973 Cr\n0.282492 0.282471 0.311777 O\n0.213560 0.800839 0.824169 O\n0.800858 0.213549 0.824165 O\n0.786475 0.199159 0.175815 O\n0.199160 0.786479 0.175811 O\n0.696716 0.696694 0.322740 O\n0.303301 0.303309 0.677271 O\n0.717512 0.717530 0.688204 O\n0.311838 0.311841 0.999087 O\n0.186167 0.813850 0.500000 O\n0.813862 0.186161 0.499989 O\n0.688182 0.688171 0.000915 O\n",
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{
"id": "mp-677291",
"created_at": "2022-09-04T14:44:08.815245Z",
"structure_string": "Ca2 Bi10 O17\n1.0\n7.764931 0.000000 0.000000\n-3.684281 -6.969241 0.000000\n-1.851046 0.977477 -9.561027\nCa Bi O\n2 10 17\ndirect\n0.520624 0.011851 0.019419 Ca\n0.016813 0.508427 0.019324 Ca\n0.705137 0.616404 0.668711 Bi\n0.018465 0.011239 0.982356 Bi\n0.240549 0.143671 0.673408 Bi\n0.778857 0.388517 0.338192 Bi\n0.283282 0.886731 0.329864 Bi\n0.748881 0.108367 0.664461 Bi\n0.227017 0.608198 0.676080 Bi\n0.774005 0.886036 0.327890 Bi\n0.524316 0.497732 0.995084 Bi\n0.273384 0.380193 0.331586 Bi\n0.603992 0.553883 0.323022 O\n0.798283 0.626250 0.895304 O\n0.107361 0.045286 0.347839 O\n0.332542 0.167585 0.902851 O\n0.709470 0.361331 0.114488 O\n0.633464 0.317620 0.589866 O\n0.209864 0.864884 0.111283 O\n0.812304 0.167951 0.889868 O\n0.607762 0.062971 0.302748 O\n0.111355 0.556240 0.303176 O\n0.296619 0.669999 0.896204 O\n0.495644 0.773319 0.594207 O\n0.721376 0.858374 0.109990 O\n0.957877 0.955563 0.737064 O\n0.049918 0.283134 0.587556 O\n0.195420 0.325838 0.112053 O\n0.415416 0.462405 0.739105 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 7.837150752826677,
"density_atomic": 0.05604932276691341,
"volume": 517.4014344579922,
"volume_molar": 10.74435954390325,
"formula_full": "Ca2 Bi10 O17",
"formula_reduced": "Ca2Bi10O17",
"formula_anonymous": "A2B10C17",
"energy": -179.73789184,
"energy_per_atom": -6.197858339310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.05889184,
"band_gap": 1.5488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.433000Z",
"spacegroup": 1
}
]
}