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{
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{
"id": "mp-541259",
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"structure_string": "Sb2 Br10 F12\n1.0\n4.738620 5.782080 0.000000\n-4.738620 5.782080 0.000000\n0.000000 3.437457 12.135494\nSb Br F\n2 10 12\ndirect\n0.358651 0.641349 0.750000 Sb\n0.641349 0.358651 0.250000 Sb\n0.000000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.139547 0.699911 0.427136 Br\n0.300089 0.860453 0.072864 Br\n0.860453 0.300089 0.572864 Br\n0.699911 0.139547 0.927136 Br\n0.924514 0.690371 0.322289 Br\n0.309629 0.075486 0.177711 Br\n0.075486 0.309629 0.677711 Br\n0.690371 0.924514 0.822289 Br\n0.625754 0.620926 0.726532 F\n0.379074 0.374246 0.773468 F\n0.374246 0.379074 0.273468 F\n0.620926 0.625754 0.226532 F\n0.339511 0.905011 0.723231 F\n0.094989 0.660489 0.776769 F\n0.660489 0.094989 0.276769 F\n0.905011 0.339511 0.223231 F\n0.371642 0.645378 0.595025 F\n0.354622 0.628358 0.904975 F\n0.628358 0.354622 0.404975 F\n0.645378 0.371642 0.095025 F\n",
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{
"id": "mp-766834",
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"structure_string": "Li7 Ti16 O32\n1.0\n5.922419 9.752811 0.000000\n-5.922419 9.752811 0.000000\n0.000000 0.007277 5.085871\nLi Ti O\n7 16 32\ndirect\n0.327861 0.327861 0.570928 Li\n0.926507 0.663467 0.437506 Li\n0.663467 0.926507 0.437506 Li\n0.173508 0.921704 0.063787 Li\n0.670453 0.420942 0.063093 Li\n0.921704 0.173508 0.063787 Li\n0.420942 0.670453 0.063093 Li\n0.740223 0.740223 0.978897 Ti\n0.486144 0.999564 0.973404 Ti\n0.240286 0.240286 0.999177 Ti\n0.999564 0.486144 0.973404 Ti\n0.240187 0.741770 0.521507 Ti\n0.741770 0.240187 0.521507 Ti\n0.490371 0.490371 0.530233 Ti\n0.992583 0.992583 0.515123 Ti\n0.507185 0.757881 0.480923 Ti\n0.258427 0.009245 0.491884 Ti\n0.009245 0.258427 0.491884 Ti\n0.757881 0.507185 0.480923 Ti\n0.003395 0.761093 0.010013 Ti\n0.510808 0.249705 0.030060 Ti\n0.249705 0.510808 0.030060 Ti\n0.761093 0.003395 0.010013 Ti\n0.670934 0.916520 0.805370 O\n0.172071 0.417018 0.803469 O\n0.417018 0.172071 0.803469 O\n0.916520 0.670934 0.805370 O\n0.175584 0.671782 0.804398 O\n0.924539 0.924539 0.793108 O\n0.418193 0.418193 0.789634 O\n0.671782 0.175584 0.804398 O\n0.427493 0.920905 0.698413 O\n0.174636 0.174636 0.701898 O\n0.673080 0.673080 0.700515 O\n0.920905 0.427493 0.698413 O\n0.420338 0.668423 0.695518 O\n0.171899 0.919267 0.696142 O\n0.919267 0.171899 0.696142 O\n0.668423 0.420338 0.695518 O\n0.828663 0.331193 0.291481 O\n0.331193 0.828663 0.291481 O\n0.080334 0.080334 0.292411 O\n0.580974 0.580974 0.288357 O\n0.082038 0.830433 0.282391 O\n0.830433 0.082038 0.282391 O\n0.579251 0.333065 0.287094 O\n0.333065 0.579251 0.287094 O\n0.328382 0.072010 0.199458 O\n0.831548 0.581475 0.209983 O\n0.072010 0.328382 0.199458 O\n0.581475 0.831548 0.209983 O\n0.830597 0.830597 0.214539 O\n0.332017 0.332017 0.202785 O\n0.079066 0.583463 0.201252 O\n0.583463 0.079066 0.201252 O\n",
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"elements": [
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"density": 3.7489734790374,
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"volume": 587.5221896631392,
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"formula_full": "Li7 Ti16 O32",
"formula_reduced": "Li7Ti16O32",
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"energy": -476.4314582999999,
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"spacegroup": 8
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{
"id": "mp-743256",
"created_at": "2022-09-04T14:40:56.741703Z",
"structure_string": "K4 I4 Cl16 O4\n1.0\n13.731481 0.000000 0.000000\n0.000000 4.815401 0.000000\n0.000000 3.286384 12.771294\nK I Cl O\n4 4 16 4\ndirect\n0.661879 0.846128 0.429525 K\n0.838121 0.846128 0.929525 K\n0.338121 0.153872 0.570475 K\n0.161879 0.153872 0.070475 K\n0.056297 0.302934 0.703971 I\n0.443703 0.302934 0.203971 I\n0.943703 0.697066 0.296029 I\n0.556297 0.697066 0.796029 I\n0.220522 0.518292 0.724969 Cl\n0.279478 0.518292 0.224969 Cl\n0.779478 0.481708 0.275031 Cl\n0.720522 0.481708 0.775031 Cl\n0.896201 0.071848 0.684218 Cl\n0.603799 0.071848 0.184218 Cl\n0.103799 0.928152 0.315782 Cl\n0.396201 0.928152 0.815782 Cl\n0.001977 0.369253 0.887232 Cl\n0.498023 0.369253 0.387232 Cl\n0.998023 0.630747 0.112768 Cl\n0.501977 0.630747 0.612768 Cl\n0.108332 0.218916 0.536574 Cl\n0.391668 0.218916 0.036574 Cl\n0.891668 0.781084 0.463426 Cl\n0.608332 0.781084 0.963426 Cl\n0.284753 0.718341 0.459660 O\n0.215247 0.718341 0.959660 O\n0.715247 0.281659 0.540340 O\n0.784753 0.281659 0.040340 O\n",
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"volume": 844.4710029455267,
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"formula_full": "K4 I4 Cl16 O4",
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"spacegroup": 14
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{
"id": "mp-1095624",
"created_at": "2022-09-04T14:40:56.741953Z",
"structure_string": "Tb2 Ga8 Co1\n1.0\n4.253662 0.000000 0.000000\n0.000000 4.253662 0.000000\n0.000000 0.000000 11.067516\nTb Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.695083 Tb\n0.000000 0.000000 0.304917 Tb\n0.500000 0.000000 0.884934 Ga\n0.000000 0.500000 0.884934 Ga\n0.500000 0.000000 0.115066 Ga\n0.000000 0.500000 0.115066 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.700581 Ga\n0.500000 0.500000 0.299419 Ga\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Tb2 Ga8 Co1",
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"energy": -45.99059045,
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},
{
"id": "mp-1222857",
"created_at": "2022-09-04T14:40:56.748618Z",
"structure_string": "La1 Mg11 Al1\n1.0\n7.217170 3.006785 0.000000\n-7.217170 3.006785 0.000000\n0.000000 2.941235 7.103118\nLa Mg Al\n1 11 1\ndirect\n0.000000 0.000000 0.000000 La\n0.713272 0.500824 0.782322 Mg\n0.286728 0.499176 0.217678 Mg\n0.499176 0.286728 0.217678 Mg\n0.500824 0.713272 0.782322 Mg\n0.649542 0.995797 0.352371 Mg\n0.350458 0.004203 0.647629 Mg\n0.004203 0.350458 0.647629 Mg\n0.995797 0.649542 0.352371 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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"elements": [
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"density": 2.333626365448761,
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"volume": 308.2821188619063,
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"formula_full": "La1 Mg11 Al1",
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{
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"structure_string": "Pm1 Al1 Au2\n1.0\n0.000000 3.482079 3.482079\n3.482079 0.000000 3.482079\n3.482079 3.482079 0.000000\nPm Al Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"formula_full": "Pm1 Al1 Au2",
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{
"id": "mp-540356",
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"structure_string": "Li2 Fe2 P8 O24\n1.0\n6.085825 8.519480 0.000000\n-6.085825 8.519480 0.000000\n0.000000 0.881105 5.149241\nLi Fe P O\n2 2 8 24\ndirect\n0.423650 0.423650 0.577047 Li\n0.576350 0.576350 0.422953 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.215605 0.632190 0.176693 P\n0.058162 0.300780 0.534931 P\n0.699220 0.941838 0.465069 P\n0.367810 0.784395 0.823307 P\n0.784395 0.367810 0.823307 P\n0.300780 0.058162 0.534931 P\n0.632190 0.215605 0.176693 P\n0.941838 0.699220 0.465069 P\n0.089862 0.710589 0.373793 O\n0.335321 0.560569 0.321045 O\n0.167530 0.551728 0.012171 O\n0.289411 0.910138 0.626207 O\n0.145982 0.145982 0.608885 O\n0.448272 0.832470 0.987829 O\n0.764485 0.235515 0.000000 O\n0.668611 0.926689 0.754867 O\n0.331389 0.073311 0.245133 O\n0.854018 0.854018 0.391115 O\n0.910138 0.289411 0.626207 O\n0.073311 0.331389 0.245133 O\n0.664679 0.439431 0.678955 O\n0.926689 0.668611 0.754867 O\n0.907235 0.607443 0.304846 O\n0.439431 0.664679 0.678955 O\n0.092765 0.392557 0.695154 O\n0.832470 0.448272 0.987829 O\n0.551728 0.167530 0.012171 O\n0.392557 0.092765 0.695154 O\n0.710589 0.089862 0.373793 O\n0.560569 0.335321 0.321045 O\n0.235515 0.764485 0.000000 O\n0.607443 0.907235 0.304846 O\n",
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{
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"structure_string": "Ho2 Cl2 O2\n1.0\n3.887130 0.000000 0.000000\n0.000000 3.887130 0.000000\n0.000000 0.000000 6.723240\nHo Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.834065 Ho\n0.500000 0.000000 0.165935 Ho\n0.500000 0.000000 0.629028 Cl\n0.000000 0.500000 0.370972 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ho2 Cl2 O2",
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{
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"structure_string": "Pu4 U4 C12\n1.0\n-4.036367 4.036367 4.036367\n4.036367 -4.036367 4.036367\n4.036367 4.036367 -4.036367\nPu U C\n4 4 12\ndirect\n0.900907 0.900907 0.900907 Pu\n0.599093 0.500000 0.000000 Pu\n0.000000 0.599093 0.500000 Pu\n0.500000 0.000000 0.599093 Pu\n0.098250 0.500000 0.000000 U\n0.401750 0.401750 0.401750 U\n0.000000 0.098250 0.500000 U\n0.500000 0.000000 0.098250 U\n0.750000 0.461630 0.711630 C\n0.250000 0.038370 0.788370 C\n0.250000 0.213457 0.963457 C\n0.750000 0.286543 0.536543 C\n0.038370 0.788370 0.250000 C\n0.461630 0.711630 0.750000 C\n0.286543 0.536543 0.750000 C\n0.213457 0.963457 0.250000 C\n0.711630 0.750000 0.461630 C\n0.788370 0.250000 0.038370 C\n0.963457 0.250000 0.213457 C\n0.536543 0.750000 0.286543 C\n",
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{
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"structure_string": "Y6 Ga2 Co6\n1.0\n2.064282 -4.982831 0.000000\n2.064282 4.982831 0.000000\n0.000000 0.000000 12.895086\nY Ga Co\n6 2 6\ndirect\n0.000277 0.999723 0.250000 Y\n0.999723 0.000277 0.750000 Y\n0.708457 0.291543 0.602977 Y\n0.291543 0.708457 0.397023 Y\n0.291543 0.708457 0.102977 Y\n0.708457 0.291543 0.897023 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.696574 0.303426 0.250000 Co\n0.303426 0.696574 0.750000 Co\n0.418325 0.581675 0.595839 Co\n0.581675 0.418325 0.404161 Co\n0.581675 0.418325 0.095839 Co\n0.418325 0.581675 0.904161 Co\n",
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"energy_uncorrected": -92.26816413,
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"updated_at": "2021-11-28T01:34:57.438000Z",
"spacegroup": 63
},
{
"id": "mp-14285",
"created_at": "2022-09-04T14:40:56.770663Z",
"structure_string": "Co4 P8\n1.0\n5.545048 0.000000 0.000000\n0.000000 5.540781 0.000000\n0.000000 2.322861 5.110446\nCo P\n4 8\ndirect\n0.501252 0.728126 0.788424 Co\n0.001252 0.271874 0.711576 Co\n0.498748 0.271874 0.211576 Co\n0.998748 0.728126 0.288424 Co\n0.127276 0.842301 0.868438 P\n0.627276 0.157699 0.631562 P\n0.872724 0.157699 0.131562 P\n0.372724 0.842301 0.368438 P\n0.628707 0.660853 0.182558 P\n0.128707 0.339147 0.317442 P\n0.371293 0.339147 0.817442 P\n0.871293 0.660853 0.682558 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"P"
],
"chemical_system": "Co-P",
"density": 5.113650295149522,
"density_atomic": 0.07642688298068802,
"volume": 157.0128144965984,
"volume_molar": 7.8796105835190335,
"formula_full": "Co4 P8",
"formula_reduced": "CoP2",
"formula_anonymous": "AB2",
"energy": -78.13519836,
"energy_per_atom": -6.51126653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -78.13519836,
"band_gap": 0.4377999999999993,
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"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.170000Z",
"spacegroup": 14
},
{
"id": "mp-1293121",
"created_at": "2022-09-04T14:40:56.774718Z",
"structure_string": "Li2 V2 P2 O10\n1.0\n-0.852491 -0.008571 5.042295\n-0.005960 5.969008 -0.010957\n-7.437388 -2.977031 0.167935\nLi V P O\n2 2 2 10\ndirect\n0.052144 0.861852 0.724844 Li\n0.943049 0.136245 0.275674 Li\n0.500693 0.780890 0.998135 V\n0.500227 0.241558 0.004524 V\n0.721887 0.358246 0.718753 P\n0.279361 0.643096 0.281586 P\n0.334233 0.916510 0.888470 O\n0.670422 0.031402 0.107133 O\n0.422108 0.420869 0.837665 O\n0.580152 0.590173 0.167239 O\n0.755700 0.275439 0.517221 O\n0.237755 0.756116 0.483380 O\n0.822477 0.174020 0.794602 O\n0.820794 0.622239 0.813465 O\n0.177832 0.380596 0.201393 O\n0.181164 0.810751 0.185917 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5134591961477186,
"density_atomic": 0.07171388885077662,
"volume": 223.10880439482304,
"volume_molar": 8.39745390538082,
"formula_full": "Li2 V2 P2 O10",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -123.43818769,
"energy_per_atom": -7.714886730625,
"energy_above_hull": null,
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"energy_uncorrected": -113.16818769,
"band_gap": 1.5127,
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"is_magnetic": true,
"total_magnetization": 2.0000115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.657000Z",
"spacegroup": 5
}
]
}