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{
"count": 146323,
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"results": [
{
"id": "mp-1227500",
"created_at": "2022-09-04T14:39:22.455456Z",
"structure_string": "Ca4 La8 Mn12 O36\n1.0\n5.556094 0.000000 0.000000\n0.000000 7.740467 0.000000\n0.000000 0.000000 16.629375\nCa La Mn O\n4 8 12 36\ndirect\n0.007310 0.750000 0.342553 Ca\n0.492690 0.750000 0.842553 Ca\n0.992690 0.250000 0.657447 Ca\n0.507310 0.250000 0.157447 Ca\n0.003209 0.750000 0.005892 La\n0.006657 0.750000 0.676159 La\n0.493343 0.750000 0.176159 La\n0.496791 0.750000 0.505892 La\n0.993343 0.250000 0.323841 La\n0.996791 0.250000 0.994108 La\n0.503209 0.250000 0.494108 La\n0.506657 0.250000 0.823841 La\n0.499485 0.500943 0.332545 Mn\n0.500000 0.500000 0.000000 Mn\n0.500515 0.499057 0.667455 Mn\n0.999485 0.000943 0.167455 Mn\n0.000515 0.999057 0.832545 Mn\n0.000000 0.000000 0.500000 Mn\n0.499485 0.999057 0.332545 Mn\n0.500000 0.000000 0.000000 Mn\n0.500515 0.000943 0.667455 Mn\n0.000000 0.500000 0.500000 Mn\n0.999485 0.499057 0.167455 Mn\n0.000515 0.500943 0.832545 Mn\n0.719434 0.459370 0.239403 O\n0.728058 0.461046 0.908203 O\n0.721747 0.466745 0.573554 O\n0.771942 0.038954 0.408203 O\n0.778253 0.033255 0.073554 O\n0.780566 0.040630 0.739403 O\n0.278253 0.966745 0.426446 O\n0.271942 0.961046 0.091797 O\n0.280566 0.959370 0.760597 O\n0.219434 0.540630 0.260597 O\n0.221747 0.533255 0.926446 O\n0.228058 0.538954 0.591797 O\n0.278253 0.533255 0.426446 O\n0.271942 0.538954 0.091797 O\n0.280566 0.540630 0.760597 O\n0.219434 0.959370 0.260597 O\n0.221747 0.966745 0.926446 O\n0.228058 0.961046 0.591797 O\n0.719434 0.040630 0.239403 O\n0.728058 0.038954 0.908203 O\n0.721747 0.033255 0.573554 O\n0.771942 0.461046 0.408203 O\n0.778253 0.466745 0.073554 O\n0.780566 0.459370 0.739403 O\n0.933200 0.750000 0.497229 O\n0.929313 0.750000 0.160460 O\n0.921966 0.750000 0.829296 O\n0.578034 0.750000 0.329296 O\n0.566800 0.750000 0.997229 O\n0.570687 0.750000 0.660460 O\n0.078034 0.250000 0.170704 O\n0.070687 0.250000 0.839540 O\n0.066800 0.250000 0.502771 O\n0.429313 0.250000 0.339540 O\n0.433200 0.250000 0.002771 O\n0.421966 0.250000 0.670704 O\n",
"nsites": 60,
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"elements": [
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"La",
"Mn",
"O"
],
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"density": 5.8204223165474955,
"density_atomic": 0.08389548234323825,
"volume": 715.1755770891738,
"volume_molar": 7.178146655575392,
"formula_full": "Ca4 La8 Mn12 O36",
"formula_reduced": "CaLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.97719803,
"energy_per_atom": -8.449619967166667,
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"total_magnetization": 44.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.487000Z",
"spacegroup": 62
},
{
"id": "mp-1306566",
"created_at": "2022-09-04T14:39:22.457097Z",
"structure_string": "Li10 Fe6 Sb4 O20\n1.0\n4.332913 5.405113 -0.131497\n-6.496115 4.957245 -0.284181\n2.567088 2.522774 7.445255\nLi Fe Sb O\n10 6 4 20\ndirect\n0.999630 0.001993 0.500760 Li\n0.512343 0.504086 0.494347 Li\n0.160074 0.331867 0.399646 Li\n0.653658 0.843255 0.412717 Li\n0.836707 0.670010 0.596924 Li\n0.336187 0.178079 0.595421 Li\n0.543578 0.952560 0.802374 Li\n0.055831 0.439484 0.809378 Li\n0.461172 0.057494 0.178704 Li\n0.951555 0.541959 0.211777 Li\n0.752045 0.751610 0.005617 Fe\n0.909598 0.099523 0.885473 Fe\n0.594944 0.401698 0.109663 Fe\n0.250396 0.250490 0.996455 Fe\n0.399378 0.595643 0.896053 Fe\n0.097927 0.898156 0.106831 Fe\n0.711536 0.303390 0.703794 Sb\n0.205916 0.798297 0.700355 Sb\n0.295212 0.698752 0.302981 Sb\n0.795348 0.199546 0.295171 Sb\n0.227291 0.004189 0.845542 O\n0.712712 0.532623 0.880493 O\n0.786697 0.986845 0.140624 O\n0.274600 0.487343 0.168668 O\n0.576403 0.167866 0.940547 O\n0.087611 0.682258 0.926141 O\n0.413734 0.817604 0.077061 O\n0.910715 0.314721 0.066525 O\n0.696288 0.075692 0.513011 O\n0.183005 0.593690 0.541450 O\n0.310214 0.903936 0.463262 O\n0.822321 0.414161 0.422000 O\n0.104610 0.137268 0.236165 O\n0.594111 0.641397 0.259724 O\n0.904690 0.861348 0.748973 O\n0.345204 0.376281 0.778345 O\n0.022859 0.220082 0.655850 O\n0.502413 0.732335 0.658803 O\n0.003880 0.769565 0.337813 O\n0.497603 0.262906 0.334565 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.741016939603118,
"density_atomic": 0.09426622478993466,
"volume": 424.330136155734,
"volume_molar": 6.38843952159949,
"formula_full": "Li10 Fe6 Sb4 O20",
"formula_reduced": "Li5Fe3(SbO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -262.56783317,
"energy_per_atom": -6.564195829249999,
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"band_gap": 0.9343000000000004,
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"total_magnetization": 23.9999618,
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"updated_at": "2021-11-28T01:34:34.523000Z",
"spacegroup": 1
},
{
"id": "mp-1222268",
"created_at": "2022-09-04T14:39:22.491957Z",
"structure_string": "Mg2 As2 H32 N2 O20\n1.0\n6.178190 0.000000 0.000000\n0.000000 7.141576 0.000000\n0.000000 7.010128 11.504800\nMg As H N O\n2 2 32 2 20\ndirect\n0.624917 0.623459 0.875310 Mg\n0.375083 0.623459 0.375310 Mg\n0.004800 0.997212 0.503781 As\n0.995200 0.997212 0.003781 As\n0.605627 0.798951 0.017116 H\n0.608740 0.166127 0.017214 H\n0.391260 0.166127 0.517214 H\n0.394373 0.798951 0.517116 H\n0.771083 0.213337 0.278270 H\n0.228917 0.213337 0.778270 H\n0.830348 0.014835 0.803817 H\n0.824085 0.378390 0.800892 H\n0.175915 0.378390 0.300892 H\n0.169652 0.014835 0.303817 H\n0.364042 0.732085 0.005953 H\n0.368921 0.257001 0.008590 H\n0.631079 0.257001 0.508590 H\n0.635958 0.732085 0.505953 H\n0.790005 0.017600 0.686204 H\n0.789620 0.610475 0.684822 H\n0.210380 0.610475 0.184822 H\n0.209995 0.017600 0.186204 H\n0.289683 0.793273 0.705758 H\n0.710317 0.793273 0.205758 H\n0.001060 0.618163 0.994866 H\n0.003314 0.392483 0.994483 H\n0.996686 0.392483 0.494483 H\n0.998940 0.618163 0.494866 H\n0.181156 0.665839 0.833319 H\n0.818844 0.665839 0.333319 H\n0.537417 0.370436 0.239240 H\n0.523412 0.116093 0.262757 H\n0.476588 0.116093 0.762757 H\n0.462583 0.370436 0.739240 H\n0.645236 0.310766 0.144571 H\n0.354764 0.310766 0.644571 H\n0.622826 0.252998 0.232008 N\n0.377174 0.252998 0.732008 N\n0.320121 0.707189 0.791716 O\n0.679879 0.707189 0.291716 O\n0.016964 0.145827 0.353841 O\n0.983036 0.145827 0.853841 O\n0.263952 0.941905 0.560333 O\n0.736048 0.941905 0.060333 O\n0.875647 0.149210 0.552104 O\n0.878373 0.749445 0.551442 O\n0.121627 0.749445 0.051442 O\n0.124353 0.149210 0.052104 O\n0.943485 0.546425 0.952455 O\n0.056515 0.546425 0.452455 O\n0.518912 0.713465 0.990405 O\n0.524576 0.304533 0.995357 O\n0.475424 0.304533 0.495357 O\n0.481088 0.713465 0.490405 O\n0.732576 0.952548 0.768151 O\n0.726575 0.510129 0.765025 O\n0.273425 0.510129 0.265025 O\n0.267424 0.952548 0.268151 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Mg",
"As",
"H",
"N",
"O"
],
"chemical_system": "As-H-Mg-N-O",
"density": 1.8931049806553122,
"density_atomic": 0.11425983638475629,
"volume": 507.61494008001165,
"volume_molar": 5.270566588001373,
"formula_full": "Mg2 As2 H32 N2 O20",
"formula_reduced": "MgAsH16NO10",
"formula_anonymous": "ABCD10E16",
"energy": -316.45536773,
"energy_per_atom": -5.456127029827586,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:45.736000Z",
"spacegroup": 7
},
{
"id": "mp-1043153",
"created_at": "2022-09-04T14:39:22.461566Z",
"structure_string": "Ca4 Co4 Ni4 P8 O36\n1.0\n6.464154 0.000000 0.000000\n0.000000 7.519108 0.000000\n0.000000 0.096429 14.180988\nCa Co Ni P O\n4 4 4 8 36\ndirect\n0.000000 0.129449 0.777954 Ca\n0.000000 0.372062 0.279789 Ca\n0.500000 0.870021 0.221742 Ca\n0.500000 0.623179 0.718509 Ca\n0.000000 0.653568 0.882782 Co\n0.500000 0.346877 0.117302 Co\n0.500000 0.154387 0.617807 Co\n0.000000 0.848633 0.383627 Co\n0.750238 0.999609 0.000499 Ni\n0.750952 0.498659 0.500007 Ni\n0.249048 0.498659 0.500007 Ni\n0.249762 0.999609 0.000499 Ni\n0.500000 0.648396 0.937363 P\n0.000000 0.351825 0.062126 P\n0.000000 0.147676 0.561800 P\n0.500000 0.850696 0.439413 P\n0.000000 0.607865 0.694214 P\n0.500000 0.392112 0.305904 P\n0.500000 0.115416 0.804935 P\n0.000000 0.891254 0.194639 P\n0.302147 0.396053 0.366346 O\n0.802270 0.603824 0.633527 O\n0.198356 0.896546 0.134073 O\n0.697649 0.101225 0.864932 O\n0.197730 0.603824 0.633527 O\n0.697853 0.396053 0.366346 O\n0.302351 0.101225 0.864932 O\n0.801644 0.896546 0.134073 O\n0.500000 0.665174 0.488378 O\n0.000000 0.330480 0.511456 O\n0.000000 0.169963 0.012150 O\n0.500000 0.830156 0.987364 O\n0.000000 0.856422 0.947593 O\n0.500000 0.143679 0.052304 O\n0.500000 0.350826 0.555998 O\n0.000000 0.643863 0.448218 O\n0.000000 0.781349 0.756938 O\n0.500000 0.218747 0.242997 O\n0.500000 0.290092 0.744031 O\n0.000000 0.717601 0.257787 O\n0.688047 0.864396 0.370391 O\n0.186958 0.133911 0.630414 O\n0.811668 0.365417 0.130372 O\n0.311904 0.635465 0.868704 O\n0.813042 0.133911 0.630414 O\n0.311953 0.864396 0.370391 O\n0.688096 0.635465 0.868704 O\n0.188332 0.365417 0.130372 O\n0.000000 0.041813 0.270539 O\n0.500000 0.972253 0.723489 O\n0.500000 0.542535 0.228915 O\n0.000000 0.457293 0.771052 O\n0.000000 0.999667 0.488949 O\n0.500000 0.993794 0.514054 O\n0.500000 0.498187 0.009764 O\n0.000000 0.501637 0.989393 O\n",
"nsites": 56,
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"elements": [
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"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Co-Ni-O-P",
"density": 3.5043240207088706,
"density_atomic": 0.08124628656449193,
"volume": 689.2622711506716,
"volume_molar": 7.412204316833271,
"formula_full": "Ca4 Co4 Ni4 P8 O36",
"formula_reduced": "CaCoNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -410.94820057,
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"updated_at": "2021-11-28T01:34:32.124000Z",
"spacegroup": 6
},
{
"id": "mp-752747",
"created_at": "2022-09-04T14:39:22.465676Z",
"structure_string": "Li20 V4 O12 F8\n1.0\n-2.020211 4.012686 5.620077\n-9.665851 -0.000106 0.245095\n-2.020465 -4.014588 5.620687\nLi V O F\n20 4 12 8\ndirect\n0.248778 0.999444 0.249285 Li\n0.998780 0.499443 0.499285 Li\n0.498779 0.499443 0.999284 Li\n0.748777 0.999444 0.749284 Li\n0.190406 0.829052 0.689274 Li\n0.940407 0.329051 0.939271 Li\n0.440407 0.329050 0.439272 Li\n0.690406 0.829052 0.189274 Li\n0.560158 0.673098 0.558858 Li\n0.310158 0.173098 0.808858 Li\n0.810158 0.173097 0.308859 Li\n0.060159 0.673098 0.058858 Li\n0.904569 0.796880 0.402994 Li\n0.654566 0.296878 0.652989 Li\n0.154574 0.296880 0.152989 Li\n0.404569 0.796878 0.902986 Li\n0.846631 0.704984 0.845319 Li\n0.596628 0.204984 0.095323 Li\n0.096635 0.204986 0.595323 Li\n0.346631 0.704986 0.345325 Li\n0.750223 0.501376 0.248834 V\n0.000241 0.001380 0.998817 V\n0.500238 0.001373 0.498829 V\n0.250238 0.501371 0.748832 V\n0.000345 0.501292 0.999005 O\n0.750348 0.001295 0.248999 O\n0.250354 0.001295 0.748994 O\n0.500340 0.501292 0.499011 O\n0.910333 0.860734 0.909292 O\n0.660349 0.360733 0.159299 O\n0.160352 0.360736 0.659297 O\n0.410331 0.860737 0.409295 O\n0.840279 0.641765 0.339019 O\n0.590273 0.141759 0.589036 O\n0.090276 0.141762 0.089034 O\n0.340281 0.641763 0.839016 O\n0.671568 0.826636 0.670255 F\n0.421570 0.326621 0.920243 F\n0.921570 0.326619 0.420243 F\n0.171569 0.826635 0.170255 F\n0.079582 0.677074 0.578384 F\n0.829579 0.177092 0.828382 F\n0.329578 0.177091 0.328383 F\n0.579581 0.677075 0.078384 F\n",
"nsites": 44,
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"elements": [
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"V",
"O",
"F"
],
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"density_atomic": 0.10182522359283518,
"volume": 432.1129720857889,
"volume_molar": 5.914193504824027,
"formula_full": "Li20 V4 O12 F8",
"formula_reduced": "Li5VO3F2",
"formula_anonymous": "AB2C3D5",
"energy": -261.02697705,
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"updated_at": "2021-11-28T01:34:39.582000Z",
"spacegroup": 12
},
{
"id": "mp-1306224",
"created_at": "2022-09-04T14:39:22.467371Z",
"structure_string": "Mn4 O6\n1.0\n2.743442 -4.226044 -0.025420\n5.479767 0.002597 -0.003189\n2.738646 1.441045 4.699883\nMn O\n4 6\ndirect\n0.643641 0.699506 0.952155 Mn\n0.856188 0.295600 0.546568 Mn\n0.143599 0.703847 0.453073 Mn\n0.356811 0.301022 0.047721 Mn\n0.548129 0.480789 0.744106 O\n0.749551 0.835035 0.251062 O\n0.048552 0.226493 0.243892 O\n0.951778 0.773974 0.756263 O\n0.249702 0.164999 0.749438 O\n0.452050 0.518735 0.255723 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.82254907658826,
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"volume": 108.72110246815849,
"volume_molar": 6.547337826456339,
"formula_full": "Mn4 O6",
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"formula_anonymous": "A2B3",
"energy": -85.97185073999998,
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"updated_at": "2021-11-28T01:34:35.068000Z",
"spacegroup": 15
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{
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