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{
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"results": [
{
"id": "mp-1215340",
"created_at": "2022-09-04T14:39:36.817895Z",
"structure_string": "Zr4 Al4 Fe4\n1.0\n-2.529586 -4.464642 0.000000\n-5.124780 0.037911 0.000000\n0.000000 0.000000 -8.321339\nZr Al Fe\n4 4 4\ndirect\n0.335182 0.333921 0.549378 Zr\n0.671434 0.670190 0.426054 Zr\n0.671434 0.670190 0.073946 Zr\n0.335182 0.333921 0.950622 Zr\n0.994377 0.995861 0.485471 Al\n0.994377 0.995861 0.014529 Al\n0.833558 0.343193 0.750000 Al\n0.344410 0.834033 0.750000 Al\n0.835352 0.832654 0.750000 Fe\n0.174511 0.640758 0.250000 Fe\n0.641249 0.176668 0.250000 Fe\n0.168936 0.172750 0.250000 Fe\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Fe-Zr",
"density": 6.046623213683325,
"density_atomic": 0.06276386689917712,
"volume": 191.19280874259402,
"volume_molar": 9.594916721230499,
"formula_full": "Zr4 Al4 Fe4",
"formula_reduced": "ZrAlFe",
"formula_anonymous": "ABC",
"energy": -87.95005063,
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"updated_at": "2021-11-28T01:34:41.800000Z",
"spacegroup": 38
},
{
"id": "mp-1228143",
"created_at": "2022-09-04T14:39:38.266578Z",
"structure_string": "Ca8 Be6 Al2 Si18 H4 O56\n1.0\n0.000000 -5.025769 -0.029255\n-11.738609 -2.512884 -0.014627\n0.000000 -0.113873 -19.655033\nCa Be Al Si H O\n8 6 2 18 4 56\ndirect\n0.672489 0.167118 0.652483 Ca\n0.160393 0.167118 0.347517 Ca\n0.655165 0.164008 0.845509 Ca\n0.180828 0.164008 0.154491 Ca\n0.327511 0.832882 0.347517 Ca\n0.839607 0.832882 0.652483 Ca\n0.344835 0.835992 0.154491 Ca\n0.819172 0.835992 0.845509 Ca\n0.052834 0.247701 0.750171 Be\n0.699466 0.247701 0.249829 Be\n0.947166 0.752299 0.249829 Be\n0.300534 0.752299 0.750171 Be\n0.301463 0.000000 0.899907 Be\n0.698537 0.000000 0.100093 Be\n0.404874 0.190251 0.500000 Al\n0.595126 0.809749 0.500000 Al\n0.829721 0.340557 0.500000 Si\n0.831400 0.337199 0.000000 Si\n0.170279 0.659443 0.500000 Si\n0.168600 0.662801 0.000000 Si\n0.223217 0.000000 0.754036 Si\n0.776783 0.000000 0.245964 Si\n0.923416 0.427535 0.643512 Si\n0.649048 0.427535 0.356488 Si\n0.921294 0.426885 0.855724 Si\n0.651821 0.426885 0.144276 Si\n0.076584 0.572465 0.356488 Si\n0.350952 0.572465 0.643512 Si\n0.078706 0.573115 0.144276 Si\n0.348179 0.573115 0.855724 Si\n0.409314 0.181372 0.000000 Si\n0.590686 0.818628 0.000000 Si\n0.275855 0.000000 0.606265 Si\n0.724145 0.000000 0.393735 Si\n0.397529 0.322775 0.749400 H\n0.279695 0.322775 0.250600 H\n0.602471 0.677225 0.250600 H\n0.720305 0.677225 0.749400 H\n0.923830 0.416890 0.560202 O\n0.659280 0.416890 0.439798 O\n0.912108 0.414059 0.938718 O\n0.673832 0.414059 0.061282 O\n0.076170 0.583110 0.439798 O\n0.340720 0.583110 0.560202 O\n0.087892 0.585941 0.061282 O\n0.326168 0.585941 0.938718 O\n0.382201 0.243063 0.749955 O\n0.374737 0.243063 0.250045 O\n0.617799 0.756937 0.250045 O\n0.625263 0.756937 0.749955 O\n0.958832 0.000000 0.613708 O\n0.041168 0.000000 0.386292 O\n0.985429 0.000000 0.882310 O\n0.014571 0.000000 0.117690 O\n0.421630 0.000000 0.684273 O\n0.578370 0.000000 0.315727 O\n0.424983 0.000000 0.819176 O\n0.575017 0.000000 0.180824 O\n0.343574 0.115268 0.572871 O\n0.541158 0.115268 0.427129 O\n0.355571 0.114907 0.932581 O\n0.529522 0.114907 0.067419 O\n0.656426 0.884732 0.427129 O\n0.458842 0.884732 0.572871 O\n0.644429 0.885093 0.067419 O\n0.470478 0.885093 0.932581 O\n0.909061 0.308619 0.680691 O\n0.782321 0.308619 0.319309 O\n0.904884 0.307992 0.819921 O\n0.787124 0.307992 0.180079 O\n0.090939 0.691381 0.319309 O\n0.217679 0.691381 0.680691 O\n0.095116 0.692008 0.180079 O\n0.212876 0.692008 0.819921 O\n0.203748 0.467104 0.665670 O\n0.329148 0.467104 0.334330 O\n0.205572 0.466212 0.835263 O\n0.328216 0.466212 0.164737 O\n0.796252 0.532896 0.334330 O\n0.670852 0.532896 0.665670 O\n0.794428 0.533788 0.164737 O\n0.671784 0.533788 0.835263 O\n0.983927 0.116519 0.751056 O\n0.899554 0.116519 0.248944 O\n0.016073 0.883481 0.248944 O\n0.100446 0.883481 0.751056 O\n0.637882 0.262769 0.537125 O\n0.099349 0.262769 0.462875 O\n0.624311 0.259718 0.969398 O\n0.115971 0.259718 0.030602 O\n0.362118 0.737231 0.462875 O\n0.900651 0.737231 0.537125 O\n0.375689 0.740282 0.030602 O\n0.884029 0.740282 0.969398 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Ca",
"Be",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Be-Ca-H-O-Si",
"density": 2.6267386433409725,
"density_atomic": 0.08106801938567287,
"volume": 1159.5201253505966,
"volume_molar": 7.4285036265044,
"formula_full": "Ca8 Be6 Al2 Si18 H4 O56",
"formula_reduced": "Ca4Be3AlSi9(HO14)2",
"formula_anonymous": "AB2C3D4E9F28",
"energy": -731.6370981499999,
"energy_per_atom": -7.7833733845744675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -693.16509815,
"band_gap": 0.629,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.606000Z",
"spacegroup": 12
},
{
"id": "mp-1028096",
"created_at": "2022-09-04T14:39:38.042714Z",
"structure_string": "Mg14 Mn1 Si1\n1.0\n6.207337 0.000000 -0.000000\n-3.103668 5.375711 0.000000\n0.000000 0.000000 10.209898\nMg Mn Si\n14 1 1\ndirect\n0.167583 0.833791 0.125000 Mg\n0.165127 0.832563 0.625000 Mg\n0.666209 0.332417 0.125000 Mg\n0.667437 0.334873 0.625000 Mg\n0.666209 0.833791 0.125000 Mg\n0.667437 0.832563 0.625000 Mg\n0.329617 0.170383 0.374102 Mg\n0.329617 0.170383 0.875898 Mg\n0.329617 0.659234 0.374102 Mg\n0.329617 0.659234 0.875898 Mg\n0.840766 0.170383 0.374102 Mg\n0.840766 0.170383 0.875898 Mg\n0.833333 0.666667 0.373278 Mg\n0.833333 0.666667 0.876722 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Si"
],
"chemical_system": "Mg-Mn-Si",
"density": 2.0631371670417913,
"density_atomic": 0.04696316332971982,
"volume": 340.6925527496287,
"volume_molar": 12.823115678387433,
"formula_full": "Mg14 Mn1 Si1",
"formula_reduced": "Mg14MnSi",
"formula_anonymous": "ABC14",
"energy": -35.80771472,
"energy_per_atom": -2.23798217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -35.87871472,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.8696937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.299000Z",
"spacegroup": 187
},
{
"id": "mp-504573",
"created_at": "2022-09-04T14:39:36.692203Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-0.001004 0.001422 5.972853\n5.178399 -0.001422 -2.976433\n1.733176 4.879747 2.976432\nCr Cu O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500001 0.500000 0.499999 Cr\n0.000000 0.000000 0.499999 Cr\n0.500000 0.500000 0.000000 Cr\n0.749999 0.125000 0.125001 Cu\n0.250000 0.875000 0.875000 Cu\n0.975467 0.737020 0.738447 O\n0.524533 0.286087 0.738447 O\n0.975468 0.738447 0.286086 O\n0.475467 0.261553 0.262980 O\n0.024533 0.261554 0.713913 O\n0.475467 0.713914 0.261554 O\n0.524533 0.738447 0.737020 O\n0.024532 0.262979 0.261554 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 5.095729605156711,
"density_atomic": 0.09277632520513218,
"volume": 150.90056616324733,
"volume_molar": 6.491031787134062,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy": -113.51742875,
"energy_per_atom": -8.108387767857142,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -100.02542875,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.165000Z",
"spacegroup": 227
},
{
"id": "mp-1175333",
"created_at": "2022-09-04T14:39:38.045243Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.451453 6.587112 0.000000\n-1.451453 6.587112 0.000000\n0.000000 2.587058 11.541032\nLi Mn Co O\n7 4 1 12\ndirect\n0.664553 0.664553 0.079075 Li\n0.999189 0.999189 0.252095 Li\n0.337150 0.337150 0.425473 Li\n0.335848 0.335848 0.909525 Li\n0.000525 0.000525 0.747150 Li\n0.667007 0.667007 0.592655 Li\n0.333570 0.333570 0.663528 Li\n0.005385 0.005385 0.995009 Mn\n0.988665 0.988665 0.506015 Mn\n0.334620 0.334620 0.166986 Mn\n0.662479 0.662479 0.337448 Mn\n0.687759 0.687759 0.819379 Co\n0.505468 0.505468 0.107805 O\n0.836212 0.836212 0.277915 O\n0.154822 0.154822 0.451469 O\n0.152040 0.152040 0.954562 O\n0.826222 0.826222 0.798585 O\n0.499437 0.499437 0.610552 O\n0.843931 0.843931 0.050813 O\n0.163122 0.163122 0.222198 O\n0.495135 0.495135 0.389915 O\n0.495934 0.495934 0.890370 O\n0.163683 0.163683 0.714209 O\n0.847231 0.847231 0.537269 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9071998778001786,
"density_atomic": 0.10875233132912719,
"volume": 220.68492423731672,
"volume_molar": 5.537481989029404,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -162.64099261,
"energy_per_atom": -6.776708025416667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.08699261,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.504000Z",
"spacegroup": 8
},
{
"id": "mp-1193069",
"created_at": "2022-09-04T14:39:37.162076Z",
"structure_string": "Ho6 Mn6 O18\n1.0\n2.806169 -5.435808 0.000000\n2.806169 5.435808 0.000000\n0.000000 0.000000 12.543845\nHo Mn O\n6 6 18\ndirect\n0.027540 0.027540 0.339053 Ho\n0.972460 0.972460 0.839053 Ho\n0.700551 0.366904 0.286858 Ho\n0.366904 0.700551 0.286858 Ho\n0.299449 0.633096 0.786858 Ho\n0.633096 0.299449 0.786858 Ho\n0.400507 0.400507 0.041999 Mn\n0.042483 0.683897 0.021719 Mn\n0.683897 0.042483 0.021719 Mn\n0.599493 0.599493 0.541999 Mn\n0.957517 0.316103 0.521719 Mn\n0.316103 0.957517 0.521719 Mn\n0.412588 0.412588 0.417525 O\n0.059133 0.651693 0.424186 O\n0.651693 0.059133 0.424186 O\n0.587412 0.587412 0.917525 O\n0.940867 0.348307 0.924186 O\n0.348307 0.940867 0.924186 O\n0.712602 0.712602 0.249598 O\n0.016818 0.318142 0.247526 O\n0.318142 0.016818 0.247526 O\n0.287398 0.287398 0.749598 O\n0.983182 0.681858 0.747526 O\n0.681858 0.983182 0.747526 O\n0.981206 0.981206 0.528878 O\n0.018794 0.018794 0.028878 O\n0.705492 0.382827 0.090796 O\n0.382827 0.705492 0.090796 O\n0.294508 0.617173 0.590796 O\n0.617173 0.294508 0.590796 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"O"
],
"chemical_system": "Ho-Mn-O",
"density": 6.973972823492783,
"density_atomic": 0.07839396830657434,
"volume": 382.6825028512317,
"volume_molar": 7.681892995197394,
"formula_full": "Ho6 Mn6 O18",
"formula_reduced": "HoMnO3",
"formula_anonymous": "ABC3",
"energy": -254.19275562,
"energy_per_atom": -8.473091854,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -231.81875562,
"band_gap": 0.4942000000000002,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:26.688000Z",
"spacegroup": 36
},
{
"id": "mp-5671",
"created_at": "2022-09-04T14:39:38.049181Z",
"structure_string": "Sr1 Co2 P2\n1.0\n-1.894638 1.894638 5.802159\n1.894638 -1.894638 5.802159\n1.894638 1.894638 -5.802159\nSr Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.651052 0.651052 0.000000 P\n0.348948 0.348948 0.000000 P\n",
"nsites": 5,
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"elements": [
"Sr",
"Co",
"P"
],
"chemical_system": "Co-P-Sr",
"density": 5.330445086509914,
"density_atomic": 0.06001611791746501,
"volume": 83.31095334883321,
"volume_molar": 10.034205758329339,
"formula_full": "Sr1 Co2 P2",
"formula_reduced": "Sr(CoP)2",
"formula_anonymous": "AB2C2",
"energy": -30.90395059,
"energy_per_atom": -6.180790118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -30.90395059,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.7635131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.618000Z",
"spacegroup": 139
},
{
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