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{
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"results": [
{
"id": "mp-1076359",
"created_at": "2022-09-04T14:39:36.150997Z",
"structure_string": "Sr4 Ca4 Mn7 Fe1 O24\n1.0\n5.451366 5.450973 0.000000\n-5.451366 5.450973 0.000000\n0.000000 0.002632 7.708161\nSr Ca Mn Fe O\n4 4 7 1 24\ndirect\n0.249888 0.750147 0.750084 Sr\n0.249822 0.249822 0.750108 Sr\n0.750147 0.249888 0.750084 Sr\n0.750182 0.750182 0.249899 Sr\n0.249890 0.750081 0.249985 Ca\n0.249943 0.249943 0.250014 Ca\n0.750052 0.750052 0.749976 Ca\n0.750081 0.249890 0.249985 Ca\n0.999962 0.500041 0.001165 Mn\n0.999983 0.999983 0.499044 Mn\n0.999950 0.500063 0.499017 Mn\n0.500041 0.999962 0.001165 Mn\n0.500071 0.500071 0.001059 Mn\n0.500063 0.999950 0.499017 Mn\n0.500058 0.500058 0.499009 Mn\n0.999981 0.999981 0.001208 Fe\n0.254752 0.999971 0.005018 O\n0.250652 0.500042 0.005601 O\n0.250626 0.999942 0.494465 O\n0.250074 0.500013 0.494445 O\n0.745246 0.000025 0.000883 O\n0.749332 0.499955 0.000532 O\n0.749352 0.000051 0.499268 O\n0.749924 0.499988 0.499414 O\n0.997882 0.997882 0.745306 O\n0.997413 0.502445 0.749321 O\n0.001993 0.001993 0.254800 O\n0.002533 0.497633 0.250602 O\n0.502445 0.997413 0.749321 O\n0.502556 0.502556 0.749928 O\n0.497633 0.002533 0.250602 O\n0.497487 0.497487 0.250051 O\n0.000025 0.745246 0.000883 O\n0.999971 0.254752 0.005018 O\n0.000051 0.749352 0.499268 O\n0.999942 0.250626 0.494465 O\n0.499955 0.749332 0.000532 O\n0.500042 0.250652 0.005601 O\n0.499988 0.749924 0.499414 O\n0.500013 0.250074 0.494445 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
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"density": 4.839847423437919,
"density_atomic": 0.08731720919339354,
"volume": 458.0998450306222,
"volume_molar": 6.896854372271482,
"formula_full": "Sr4 Ca4 Mn7 Fe1 O24",
"formula_reduced": "Sr4Ca4Mn7FeO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -302.3000544,
"energy_per_atom": -7.557501360000001,
"energy_above_hull": null,
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"energy_uncorrected": -271.8800544,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.068000Z",
"spacegroup": 8
},
{
"id": "mp-754998",
"created_at": "2022-09-04T14:39:36.153959Z",
"structure_string": "Ce2 Se1 O2\n1.0\n-1.974038 1.974038 6.247003\n1.974038 -1.974038 6.247003\n1.974038 1.974038 -6.247003\nCe Se O\n2 1 2\ndirect\n0.349791 0.349791 0.000000 Ce\n0.650209 0.650209 0.000000 Ce\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Se",
"O"
],
"chemical_system": "Ce-O-Se",
"density": 6.671062463012567,
"density_atomic": 0.05134844324674465,
"volume": 97.37393548570698,
"volume_molar": 11.727990917001728,
"formula_full": "Ce2 Se1 O2",
"formula_reduced": "Ce2SeO2",
"formula_anonymous": "AB2C2",
"energy": -41.82520148,
"energy_per_atom": -8.365040296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.97920148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9859978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.389000Z",
"spacegroup": 139
},
{
"id": "mp-686681",
"created_at": "2022-09-04T14:39:36.291423Z",
"structure_string": "Ca12 Ga12 Si6 H4 O48\n1.0\n7.792948 0.000000 0.000000\n-2.681650 7.509116 0.000000\n-2.562658 -3.655481 19.051504\nCa Ga Si H O\n12 12 6 4 48\ndirect\n0.901329 0.901861 0.096124 Ca\n0.481017 0.474069 0.238910 Ca\n0.673958 0.977745 0.333672 Ca\n0.145358 0.132616 0.573277 Ca\n0.336593 0.643685 0.668514 Ca\n0.954369 0.652361 0.331632 Ca\n0.573722 0.560417 0.429048 Ca\n0.800497 0.801801 0.902076 Ca\n0.622666 0.322252 0.668205 Ca\n0.236101 0.227528 0.763464 Ca\n0.996701 0.284457 0.999839 Ca\n0.285942 0.001749 0.999475 Ca\n0.416223 0.671823 0.081863 Ga\n0.007377 0.255570 0.246872 Ga\n0.667474 0.420664 0.086549 Ga\n0.743510 0.250766 0.498840 Ga\n0.410040 0.911301 0.834598 Ga\n0.251391 0.998792 0.250176 Ga\n0.753754 0.999833 0.749469 Ga\n0.582387 0.083584 0.165719 Ga\n0.911794 0.671179 0.586004 Ga\n0.258983 0.750308 0.500092 Ga\n0.578761 0.333003 0.917966 Ga\n0.924540 0.423297 0.832998 Ga\n0.087024 0.585755 0.167352 Si\n0.084601 0.328055 0.417141 Si\n0.670412 0.919441 0.581612 Si\n0.318727 0.077234 0.415677 Si\n0.332920 0.580770 0.916323 Si\n0.996265 0.748953 0.749958 Si\n0.657513 0.306240 0.328987 H\n0.232359 0.230449 0.114868 H\n0.328056 0.973994 0.664632 H\n0.986765 0.653134 0.993275 H\n0.735301 0.749483 0.275777 O\n0.444660 0.910634 0.087997 O\n0.088109 0.795087 0.185849 O\n0.927047 0.472841 0.097543 O\n0.674653 0.434157 0.337093 O\n0.285522 0.572722 0.151683 O\n0.043081 0.496840 0.238515 O\n0.640743 0.643105 0.096093 O\n0.744006 0.481178 0.519843 O\n0.955469 0.238627 0.339277 O\n0.544970 0.133808 0.422552 O\n0.336617 0.099069 0.666492 O\n0.969217 0.244645 0.477299 O\n0.146905 0.146232 0.074616 O\n0.569928 0.308212 0.156630 O\n0.702698 0.132179 0.574248 O\n0.276335 0.273012 0.426440 O\n0.224005 0.216555 0.242085 O\n0.494043 0.036660 0.248260 O\n0.610247 0.890511 0.657729 O\n0.219091 0.787240 0.755203 O\n0.208008 0.947290 0.340063 O\n0.822164 0.083594 0.182990 O\n0.624236 0.888158 0.812167 O\n0.791390 0.805161 0.396209 O\n0.240820 0.967671 0.477681 O\n0.972202 0.947980 0.754900 O\n0.358607 0.792294 0.909675 O\n0.864294 0.883651 0.574656 O\n0.156565 0.721555 0.578322 O\n0.271274 0.546144 0.992398 O\n0.999989 0.780559 0.001041 O\n0.880983 0.615195 0.673871 O\n0.507142 0.774241 0.517766 O\n0.170856 0.436792 0.851497 O\n0.488724 0.691433 0.337647 O\n0.391801 0.411741 0.604754 O\n0.453007 0.468183 0.725408 O\n0.151047 0.550946 0.425565 O\n0.911895 0.643678 0.811658 O\n0.526555 0.545192 0.908243 O\n0.828408 0.391914 0.912933 O\n0.552333 0.262541 0.002658 O\n0.150940 0.352236 0.664354 O\n0.062761 0.068544 0.924217 O\n0.810889 0.245100 0.753472 O\n0.413769 0.145328 0.848344 O\n0.781348 0.997173 0.997970 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ca",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Ga-H-O-Si",
"density": 3.363394330271994,
"density_atomic": 0.07355191668647726,
"volume": 1114.8587785894633,
"volume_molar": 8.187605478277346,
"formula_full": "Ca12 Ga12 Si6 H4 O48",
"formula_reduced": "Ca6Ga6Si3(HO12)2",
"formula_anonymous": "A2B3C6D6E24",
"energy": -559.7599942,
"energy_per_atom": -6.826341392682927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -526.7839942,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9949092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.277000Z",
"spacegroup": 1
},
{
"id": "mp-759358",
"created_at": "2022-09-04T14:39:36.323049Z",
"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.235416 -4.348039 0.000000\n4.235416 4.348039 0.000000\n-0.228240 0.000000 6.065650\nLi Mn O F\n1 7 9 3\ndirect\n0.525556 0.525556 0.525556 Li\n0.760071 0.076079 0.551995 Mn\n0.940604 0.421581 0.246432 Mn\n0.421581 0.246432 0.940604 Mn\n0.985482 0.985482 0.985482 Mn\n0.551995 0.760071 0.076079 Mn\n0.076079 0.551995 0.760071 Mn\n0.246432 0.940604 0.421581 Mn\n0.962111 0.088157 0.301217 O\n0.690914 0.051654 0.876433 O\n0.844637 0.401932 0.575756 O\n0.876433 0.690914 0.051654 O\n0.401932 0.575756 0.844637 O\n0.088157 0.301217 0.962111 O\n0.575756 0.844637 0.401932 O\n0.301217 0.962111 0.088157 O\n0.051654 0.876433 0.690914 O\n0.400396 0.214366 0.584625 F\n0.584625 0.400396 0.214366 F\n0.214366 0.584625 0.400396 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.403910639396102,
"density_atomic": 0.08952269529400517,
"volume": 223.40703588422107,
"volume_molar": 6.726943084345753,
"formula_full": "Li1 Mn7 O9 F3",
"formula_reduced": "LiMn7(O3F)3",
"formula_anonymous": "AB3C7D9",
"energy": -159.97257979,
"energy_per_atom": -7.9986289895,
"energy_above_hull": null,
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"energy_uncorrected": -140.72757979,
"band_gap": 0.0924,
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"updated_at": "2021-11-28T01:34:25.673000Z",
"spacegroup": 146
},
{
"id": "mp-676210",
"created_at": "2022-09-04T14:39:36.329636Z",
"structure_string": "Li4 Ti4 Cl12\n1.0\n3.578120 6.526821 0.000000\n-3.578120 6.526821 0.000000\n0.000000 4.461398 11.510924\nLi Ti Cl\n4 4 12\ndirect\n0.342013 0.342013 0.872717 Li\n0.877490 0.877490 0.363127 Li\n0.947134 0.947134 0.697613 Li\n0.438512 0.438512 0.183123 Li\n0.709317 0.709317 0.971340 Ti\n0.886645 0.497503 0.168148 Ti\n0.497503 0.886645 0.168148 Ti\n0.158015 0.158015 0.448037 Ti\n0.582998 0.028922 0.808448 Cl\n0.028922 0.582998 0.808448 Cl\n0.071840 0.071840 0.296514 Cl\n0.832809 0.306773 0.579778 Cl\n0.306773 0.832809 0.579778 Cl\n0.305431 0.305431 0.071468 Cl\n0.057476 0.534878 0.313455 Cl\n0.534878 0.057476 0.313455 Cl\n0.337714 0.809030 0.057112 Cl\n0.809030 0.337714 0.057112 Cl\n0.557738 0.557738 0.308474 Cl\n0.842764 0.842764 0.058706 Cl\n",
"nsites": 20,
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"elements": [
"Li",
"Ti",
"Cl"
],
"chemical_system": "Cl-Li-Ti",
"density": 1.991078692731824,
"density_atomic": 0.03719916656639236,
"volume": 537.6464541027924,
"volume_molar": 16.18891312860948,
"formula_full": "Li4 Ti4 Cl12",
"formula_reduced": "LiTiCl3",
"formula_anonymous": "ABC3",
"energy": -98.7717337,
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"updated_at": "2021-11-28T01:34:24.345000Z",
"spacegroup": 8
},
{
"id": "mp-705495",
"created_at": "2022-09-04T14:39:36.110184Z",
"structure_string": "Ca4 B12 H20 O32\n1.0\n11.244848 0.000000 0.000000\n0.000000 6.165833 0.000000\n0.000000 3.095281 8.304050\nCa B H O\n4 12 20 32\ndirect\n0.292922 0.262351 0.136432 Ca\n0.792922 0.737649 0.363568 Ca\n0.707078 0.737649 0.863568 Ca\n0.207078 0.262351 0.636432 Ca\n0.291018 0.687335 0.833364 B\n0.791018 0.312665 0.666636 B\n0.708982 0.312665 0.166636 B\n0.208982 0.687335 0.333364 B\n0.328841 0.836249 0.537374 B\n0.828841 0.163751 0.962626 B\n0.671159 0.163751 0.462626 B\n0.171159 0.836249 0.037374 B\n0.448611 0.501085 0.719256 B\n0.948611 0.498915 0.780744 B\n0.551389 0.498915 0.280744 B\n0.051389 0.501085 0.219256 B\n0.419385 0.135244 0.421000 H\n0.919385 0.864756 0.079000 H\n0.580615 0.864756 0.579000 H\n0.080615 0.135244 0.921000 H\n0.604875 0.331393 0.818735 H\n0.104875 0.668607 0.681265 H\n0.395125 0.668607 0.181265 H\n0.895125 0.331393 0.318735 H\n0.474664 0.302681 0.574612 H\n0.974664 0.697319 0.925388 H\n0.525336 0.697319 0.425388 H\n0.025336 0.302681 0.074612 H\n0.521826 0.950241 0.201288 H\n0.021826 0.049759 0.298712 H\n0.478174 0.049759 0.798712 H\n0.978174 0.950241 0.701288 H\n0.529928 0.155600 0.032387 H\n0.029928 0.844400 0.467613 H\n0.470072 0.844400 0.967613 H\n0.970072 0.155600 0.532387 H\n0.249223 0.689082 0.479232 O\n0.749223 0.310918 0.020768 O\n0.750777 0.310918 0.520768 O\n0.250777 0.689082 0.979232 O\n0.269926 0.859056 0.686994 O\n0.769926 0.140944 0.813006 O\n0.730074 0.140944 0.313006 O\n0.230074 0.859056 0.186994 O\n0.338653 0.070120 0.418839 O\n0.838653 0.929880 0.081161 O\n0.661347 0.929880 0.581161 O\n0.161347 0.070120 0.918839 O\n0.354295 0.490856 0.841061 O\n0.854295 0.509144 0.658939 O\n0.645705 0.509144 0.158939 O\n0.145705 0.490856 0.341061 O\n0.444491 0.722557 0.582579 O\n0.944491 0.277443 0.917421 O\n0.555509 0.277443 0.417421 O\n0.055509 0.722557 0.082579 O\n0.568128 0.483203 0.791860 O\n0.068128 0.516797 0.708140 O\n0.431872 0.516797 0.208140 O\n0.931872 0.483203 0.291860 O\n0.423947 0.298427 0.668539 O\n0.923947 0.701573 0.831461 O\n0.576053 0.701573 0.331461 O\n0.076053 0.298427 0.168539 O\n0.477631 0.085059 0.124155 O\n0.977631 0.914941 0.375845 O\n0.522369 0.914941 0.875845 O\n0.022369 0.085059 0.624155 O\n",
"nsites": 68,
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"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.3712787235787207,
"density_atomic": 0.11810644844379035,
"volume": 575.7517976028447,
"volume_molar": 5.098909364687297,
"formula_full": "Ca4 B12 H20 O32",
"formula_reduced": "CaB3H5O8",
"formula_anonymous": "AB3C5D8",
"energy": -468.5344981,
"energy_per_atom": -6.890213207352941,
"energy_above_hull": null,
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"total_magnetization": 2.1e-06,
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"updated_at": "2021-11-28T01:34:29.234000Z",
"spacegroup": 14
},
{
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