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{
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{
"id": "mp-26854",
"created_at": "2022-09-04T14:44:11.450313Z",
"structure_string": "Cr4 P8 O28\n1.0\n6.546937 0.000000 -2.620667\n0.000000 8.196780 0.000000\n0.006525 0.000000 8.832318\nCr P O\n4 8 28\ndirect\n0.377397 0.085532 0.612644 Cr\n0.622603 0.914468 0.387356 Cr\n0.122603 0.585532 0.887356 Cr\n0.877397 0.414468 0.112643 Cr\n0.178379 0.729779 0.247231 P\n0.424414 0.239974 0.961120 P\n0.678379 0.770221 0.747231 P\n0.924414 0.260026 0.461120 P\n0.321621 0.229779 0.252769 P\n0.075586 0.739974 0.538880 P\n0.575586 0.760026 0.038880 P\n0.821621 0.270221 0.752769 P\n0.370622 0.155722 0.104510 O\n0.564310 0.615220 0.680010 O\n0.064310 0.884780 0.180010 O\n0.307394 0.400354 0.916630 O\n0.629378 0.844278 0.895490 O\n0.392275 0.083087 0.377155 O\n0.692606 0.599646 0.083370 O\n0.362938 0.108518 0.830487 O\n0.156007 0.234300 0.527614 O\n0.607725 0.916913 0.622845 O\n0.892275 0.416913 0.877155 O\n0.910421 0.747638 0.811187 O\n0.589579 0.247638 0.688813 O\n0.870622 0.344278 0.604510 O\n0.107725 0.583087 0.122845 O\n0.935690 0.115220 0.819990 O\n0.089579 0.252362 0.188813 O\n0.637062 0.891482 0.169513 O\n0.656007 0.265700 0.027614 O\n0.343993 0.734300 0.972386 O\n0.192606 0.900354 0.583370 O\n0.862938 0.391482 0.330487 O\n0.137062 0.608518 0.669513 O\n0.435690 0.384780 0.319990 O\n0.410421 0.752362 0.311187 O\n0.807394 0.099646 0.416630 O\n0.843993 0.765700 0.472386 O\n0.129378 0.655722 0.395490 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.165312246899369,
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"volume": 474.1159304010102,
"volume_molar": 7.137982173583116,
"formula_full": "Cr4 P8 O28",
"formula_reduced": "CrP2O7",
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"energy_uncorrected": -287.81422225,
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"updated_at": "2021-11-28T01:36:33.446000Z",
"spacegroup": 14
},
{
"id": "mp-428",
"created_at": "2022-09-04T14:44:11.450919Z",
"structure_string": "Pr1 Mg3\n1.0\n0.000000 3.723186 3.723186\n3.723186 0.000000 3.723186\n3.723186 3.723186 0.000000\nPr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Mg"
],
"chemical_system": "Mg-Pr",
"density": 3.4397637133994663,
"density_atomic": 0.038751257213191316,
"volume": 103.22245748038233,
"volume_molar": 15.540504213499434,
"formula_full": "Pr1 Mg3",
"formula_reduced": "PrMg3",
"formula_anonymous": "AB3",
"energy": -10.08604381,
"energy_per_atom": -2.5215109525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -10.08604381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.679000Z",
"spacegroup": 225
},
{
"id": "mp-2724",
"created_at": "2022-09-04T14:44:11.451969Z",
"structure_string": "Tb1 Sb1\n1.0\n0.000000 3.114590 3.114590\n3.114590 0.000000 3.114590\n3.114590 3.114590 0.000000\nTb Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Sb-Tb",
"density": 7.71322842344794,
"density_atomic": 0.03309766419664478,
"volume": 60.42722495815117,
"volume_molar": 18.195062721708574,
"formula_full": "Tb1 Sb1",
"formula_reduced": "TbSb",
"formula_anonymous": "AB",
"energy": -11.2367957,
"energy_per_atom": -5.61839785,
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"energy_uncorrected": -11.0447957,
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"updated_at": "2021-11-28T01:36:25.813000Z",
"spacegroup": 225
},
{
"id": "mp-936636",
"created_at": "2022-09-04T14:44:11.452992Z",
"structure_string": "Yb3 Bi14 Te24\n1.0\n8.295009 0.000000 0.000000\n-2.686208 7.893640 0.000000\n-2.666154 -4.014380 20.954895\nYb Bi Te\n3 14 24\ndirect\n0.127265 0.749970 0.044700 Yb\n0.769977 0.137535 0.201534 Yb\n0.849913 0.602870 0.923855 Yb\n0.093751 0.784642 0.388892 Bi\n0.393030 0.282807 0.118703 Bi\n0.133862 0.761115 0.713232 Bi\n0.425912 0.256350 0.434925 Bi\n0.256351 0.397074 0.280286 Bi\n0.921192 0.669624 0.254029 Bi\n0.645608 0.904724 0.086510 Bi\n0.742845 0.092239 0.886782 Bi\n0.397237 0.241085 0.774296 Bi\n0.253868 0.346107 0.633879 Bi\n0.950526 0.660880 0.575203 Bi\n0.558107 0.819393 0.431696 Bi\n0.242494 0.371005 0.949617 Bi\n0.594829 0.822214 0.751746 Bi\n0.627405 0.501786 0.163735 Te\n0.140427 0.500362 0.167370 Te\n0.600910 0.478345 0.501520 Te\n0.846829 0.360099 0.051190 Te\n0.969152 0.991517 0.293494 Te\n0.135306 0.503832 0.494306 Te\n0.505422 0.630857 0.324824 Te\n0.991545 0.982712 0.120505 Te\n0.623523 0.487641 0.836284 Te\n0.369310 0.875723 0.212733 Te\n0.995831 0.995939 0.632210 Te\n0.115195 0.486288 0.840956 Te\n0.509609 0.648288 0.667057 Te\n0.987936 0.995620 0.459479 Te\n0.874904 0.382450 0.376707 Te\n0.495742 0.125349 0.329669 Te\n0.368981 0.883754 0.543870 Te\n0.974952 0.977503 0.960979 Te\n0.469062 0.620950 0.997623 Te\n0.002180 0.983023 0.792384 Te\n0.892112 0.394465 0.708180 Te\n0.517211 0.157043 0.664135 Te\n0.377771 0.875999 0.873609 Te\n0.501920 0.135822 0.995633 Te\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Yb",
"Bi",
"Te"
],
"chemical_system": "Bi-Te-Yb",
"density": 7.875291344184356,
"density_atomic": 0.02988162355052601,
"volume": 1372.0807348594776,
"volume_molar": 20.153325169287836,
"formula_full": "Yb3 Bi14 Te24",
"formula_reduced": "Yb3(Bi7Te12)2",
"formula_anonymous": "A3B14C24",
"energy": -113.55135924,
"energy_per_atom": -2.7695453473170732,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -103.42335924,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.523000Z",
"spacegroup": 1
},
{
"id": "mp-760975",
"created_at": "2022-09-04T14:44:11.454570Z",
"structure_string": "Li4 Ti1 V3 O8\n1.0\n2.916571 5.063665 0.000000\n-2.916571 5.063665 0.000000\n0.000000 6.737386 4.963749\nLi Ti V O\n4 1 3 8\ndirect\n0.493954 0.506046 0.500000 Li\n0.491112 0.015823 0.495327 Li\n0.984177 0.508888 0.504673 Li\n0.992596 0.007404 0.500000 Li\n0.997892 0.002108 0.000000 Ti\n0.492323 0.507677 0.000000 V\n0.495410 0.002329 0.000757 V\n0.997671 0.504590 0.999243 V\n0.004220 0.013594 0.233525 O\n0.000844 0.518197 0.236670 O\n0.511251 0.015198 0.232214 O\n0.483474 0.490073 0.769397 O\n0.509927 0.516526 0.230603 O\n0.481803 0.999156 0.763330 O\n0.984802 0.488749 0.767786 O\n0.986406 0.995780 0.766475 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.03711612568165,
"density_atomic": 0.10912962306079345,
"volume": 146.61463634935117,
"volume_molar": 5.518337359825034,
"formula_full": "Li4 Ti1 V3 O8",
"formula_reduced": "Li4TiV3O8",
"formula_anonymous": "AB3C4D8",
"energy": -123.84007336,
"energy_per_atom": -7.740004585,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:34.123000Z",
"spacegroup": 5
},
{
"id": "mp-1235046",
"created_at": "2022-09-04T14:44:11.459587Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n-4.748685 4.712201 -2.961216\n4.757944 4.709179 -2.971289\n0.001489 -4.716738 -2.970903\nLi Fe O F\n1 8 14 2\ndirect\n0.091380 0.079938 0.690731 Li\n0.741494 0.243005 0.507168 Fe\n0.517971 0.988056 0.986891 Fe\n0.257548 0.261674 0.512552 Fe\n0.757759 0.756822 0.488684 Fe\n0.506069 0.489069 0.011855 Fe\n0.987308 0.983079 0.029787 Fe\n0.266132 0.737231 0.505805 Fe\n0.009182 0.490787 0.022799 Fe\n0.993621 0.167644 0.379282 O\n0.916763 0.229334 0.860372 O\n0.580448 0.254861 0.153992 O\n0.337480 0.008146 0.649960 O\n0.525459 0.327890 0.666380 O\n0.773515 0.570915 0.158614 O\n0.729652 0.905147 0.826591 O\n0.238854 0.411368 0.868107 O\n0.496810 0.661858 0.350873 O\n0.672558 0.971727 0.328124 O\n0.185309 0.478837 0.368104 O\n0.425162 0.729948 0.850666 O\n0.087490 0.762767 0.174787 O\n0.021940 0.831009 0.662999 O\n0.836643 0.517907 0.659330 F\n0.265673 0.076167 0.142690 F\n",
"nsites": 25,
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"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.466899020837911,
"density_atomic": 0.09396637156053425,
"volume": 266.05262696447426,
"volume_molar": 6.408825476591342,
"formula_full": "Li1 Fe8 O14 F2",
"formula_reduced": "LiFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -181.09158187,
"energy_per_atom": -7.2436632748,
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"updated_at": "2021-11-28T01:36:33.310000Z",
"spacegroup": 1
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{
"id": "mp-4632",
"created_at": "2022-09-04T14:44:11.461922Z",
"structure_string": "Sr3 P2 O8\n1.0\n6.863555 -2.730276 0.000000\n6.863555 2.730276 0.000000\n5.777470 0.000000 4.602568\nSr P O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.207822 0.207822 0.207822 Sr\n0.792178 0.792178 0.792178 Sr\n0.406323 0.406323 0.406323 P\n0.593677 0.593677 0.593677 P\n0.329199 0.329199 0.329199 O\n0.670801 0.670801 0.670801 O\n0.277033 0.744027 0.277033 O\n0.277033 0.277033 0.744027 O\n0.744027 0.277033 0.277033 O\n0.722967 0.255973 0.722967 O\n0.722967 0.722967 0.255973 O\n0.255973 0.722967 0.722967 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.358853264838477,
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"volume": 172.4987208746427,
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"formula_full": "Sr3 P2 O8",
"formula_reduced": "Sr3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -98.64179395,
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{
"id": "mp-30594",
"created_at": "2022-09-04T14:44:11.468981Z",
"structure_string": "Cu16 Pd4\n1.0\n5.907522 0.000000 0.000000\n0.000000 5.907522 0.000000\n0.000000 0.000000 7.233708\nCu Pd\n16 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.250000 Cu\n0.500000 0.500000 0.750000 Cu\n0.192255 0.603935 0.000000 Cu\n0.396065 0.192255 0.500000 Cu\n0.603935 0.807745 0.500000 Cu\n0.807745 0.396065 0.000000 Cu\n0.096756 0.297178 0.249247 Cu\n0.702822 0.096756 0.749247 Cu\n0.297178 0.903244 0.749247 Cu\n0.903244 0.702822 0.249247 Cu\n0.903244 0.702822 0.750753 Cu\n0.297178 0.903244 0.250753 Cu\n0.702822 0.096756 0.250753 Cu\n0.096756 0.297178 0.750753 Cu\n0.397712 0.207585 0.000000 Pd\n0.792415 0.397712 0.500000 Pd\n0.207585 0.602288 0.500000 Pd\n0.602288 0.792415 0.000000 Pd\n",
"nsites": 20,
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"elements": [
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"density": 9.48785326625881,
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"volume": 252.4478457952966,
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"formula_full": "Cu16 Pd4",
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"updated_at": "2021-11-28T01:36:28.152000Z",
"spacegroup": 84
},
{
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{
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{
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]
}