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{
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"results": [
{
"id": "mp-695780",
"created_at": "2022-09-04T14:47:24.694195Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n0.029475 -6.539323 5.580818\n5.065030 6.522110 2.946816\n-5.145672 6.526991 2.655527\nLi Mn P O\n8 4 8 28\ndirect\n0.569387 0.809763 0.572525 Li\n0.569398 0.309802 0.072519 Li\n0.430601 0.690198 0.927487 Li\n0.430601 0.190232 0.427462 Li\n0.994771 0.066043 0.772445 Li\n0.994779 0.566054 0.272411 Li\n0.005226 0.433951 0.727586 Li\n0.005226 0.933955 0.227559 Li\n0.283270 0.403015 0.634873 Mn\n0.716718 0.596968 0.365124 Mn\n0.283301 0.902947 0.134898 Mn\n0.716718 0.097058 0.865049 Mn\n0.820076 0.241765 0.461353 P\n0.820067 0.741780 0.961342 P\n0.179930 0.258226 0.038662 P\n0.179930 0.758223 0.538659 P\n0.300038 0.513595 0.234620 P\n0.300006 0.013579 0.734608 P\n0.699998 0.986420 0.265387 P\n0.699956 0.486409 0.765383 P\n0.786903 0.990986 0.139062 O\n0.786896 0.490965 0.639077 O\n0.213105 0.509032 0.360933 O\n0.213101 0.009038 0.860923 O\n0.847021 0.108970 0.385915 O\n0.846986 0.608959 0.885901 O\n0.153008 0.391050 0.114102 O\n0.152978 0.891008 0.614108 O\n0.663901 0.814897 0.384236 O\n0.663896 0.314875 0.884238 O\n0.336090 0.685131 0.115763 O\n0.336100 0.185094 0.615747 O\n0.782196 0.890133 0.812667 O\n0.782220 0.390127 0.312684 O\n0.217786 0.609859 0.687322 O\n0.217795 0.109872 0.187335 O\n0.675192 0.656223 0.045618 O\n0.675182 0.156223 0.545599 O\n0.324825 0.843783 0.454416 O\n0.324811 0.343778 0.954396 O\n0.999911 0.786931 0.090545 O\n0.999902 0.286912 0.590587 O\n0.000104 0.713077 0.409422 O\n0.000091 0.213081 0.909451 O\n0.542308 0.060315 0.183151 O\n0.542270 0.560272 0.683147 O\n0.457727 0.439737 0.316846 O\n0.457697 0.939688 0.816861 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.88532979993505,
"density_atomic": 0.08589036610495993,
"volume": 558.8519664864734,
"volume_molar": 7.011427512884054,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.02912493,
"energy_per_atom": -7.5214401027083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -335.12112493,
"band_gap": 4.2766,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.231000Z",
"spacegroup": 2
},
{
"id": "mp-769763",
"created_at": "2022-09-04T14:47:24.711904Z",
"structure_string": "Li20 Cu4 H8 O16\n1.0\n5.508731 0.000000 0.000000\n0.000000 7.473067 0.000000\n0.000000 0.000000 10.792693\nLi Cu H O\n20 4 8 16\ndirect\n0.047490 0.750000 0.046971 Li\n0.065869 0.250000 0.217486 Li\n0.052821 0.250000 0.726122 Li\n0.278380 0.506023 0.345556 Li\n0.278380 0.993977 0.345556 Li\n0.221620 0.006023 0.845556 Li\n0.221620 0.493977 0.845556 Li\n0.447179 0.750000 0.226122 Li\n0.434131 0.750000 0.717486 Li\n0.452510 0.250000 0.546971 Li\n0.547490 0.750000 0.453029 Li\n0.565869 0.250000 0.282514 Li\n0.552821 0.250000 0.773878 Li\n0.778380 0.506023 0.154444 Li\n0.778380 0.993977 0.154444 Li\n0.721620 0.006023 0.654444 Li\n0.721620 0.493977 0.654444 Li\n0.947179 0.750000 0.273878 Li\n0.934131 0.750000 0.782514 Li\n0.952510 0.250000 0.953029 Li\n0.997052 0.750000 0.523834 Cu\n0.502948 0.250000 0.023834 Cu\n0.497052 0.750000 0.976166 Cu\n0.002948 0.250000 0.476166 Cu\n0.248152 0.487849 0.109810 H\n0.248152 0.012151 0.109810 H\n0.251848 0.987849 0.609810 H\n0.251848 0.512151 0.609810 H\n0.748152 0.487849 0.390190 H\n0.748152 0.012151 0.390190 H\n0.751848 0.987849 0.890190 H\n0.751848 0.512151 0.890190 H\n0.145487 0.543153 0.173758 O\n0.145487 0.956847 0.173758 O\n0.216786 0.750000 0.401082 O\n0.263460 0.250000 0.372373 O\n0.236540 0.750000 0.872373 O\n0.283214 0.250000 0.901082 O\n0.354513 0.043153 0.673758 O\n0.354513 0.456847 0.673758 O\n0.645487 0.956847 0.326242 O\n0.645487 0.543153 0.326242 O\n0.716786 0.750000 0.098918 O\n0.763460 0.250000 0.127627 O\n0.736540 0.750000 0.627627 O\n0.783214 0.250000 0.598918 O\n0.854513 0.043153 0.826242 O\n0.854513 0.456847 0.826242 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-Li-O",
"density": 2.455684034984577,
"density_atomic": 0.10803412832188046,
"volume": 444.30404304265045,
"volume_molar": 5.574294765499875,
"formula_full": "Li20 Cu4 H8 O16",
"formula_reduced": "Li5Cu(HO2)2",
"formula_anonymous": "AB2C4D5",
"energy": -244.41464842,
"energy_per_atom": -5.091971842083333,
"energy_above_hull": null,
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"energy_uncorrected": -233.42264842000003,
"band_gap": 2.4666,
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"updated_at": "2021-11-28T01:38:05.980000Z",
"spacegroup": 62
},
{
"id": "mp-776598",
"created_at": "2022-09-04T14:47:24.714969Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.301209 0.000000 0.000000\n-0.127069 8.163004 0.000000\n-2.823127 -4.075375 7.173875\nLi Mn B O\n4 6 6 18\ndirect\n0.587620 0.020013 0.719591 Li\n0.878978 0.279832 0.301511 Li\n0.740290 0.691669 0.982363 Li\n0.254152 0.692603 0.978965 Li\n0.858413 0.694125 0.654844 Mn\n0.326432 0.618234 0.597227 Mn\n0.490671 0.366665 0.017906 Mn\n0.994775 0.335382 0.003004 Mn\n0.677445 0.997982 0.376805 Mn\n0.168927 0.003207 0.354811 Mn\n0.587840 0.343493 0.679508 B\n0.079587 0.343612 0.663909 B\n0.990812 0.991143 0.000692 B\n0.503494 0.982456 0.994852 B\n0.926010 0.661584 0.330938 B\n0.415158 0.675215 0.330292 B\n0.909211 0.042401 0.864036 O\n0.457739 0.084971 0.904827 O\n0.516288 0.148139 0.559909 O\n0.980139 0.155633 0.534458 O\n0.687173 0.410185 0.868426 O\n0.177723 0.407924 0.850527 O\n0.070513 0.121655 0.186519 O\n0.604498 0.078536 0.188977 O\n0.072334 0.463957 0.589231 O\n0.563893 0.469059 0.611734 O\n0.983664 0.798434 0.940495 O\n0.459073 0.786255 0.895125 O\n0.831888 0.472379 0.225343 O\n0.318303 0.490949 0.214264 O\n0.077887 0.739407 0.517412 O\n0.525859 0.747059 0.523300 O\n0.871804 0.785464 0.262463 O\n0.403243 0.800368 0.259405 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.196179000526134,
"density_atomic": 0.09214063861814088,
"volume": 369.0011325068675,
"volume_molar": 6.535814001634611,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.57681197,
"energy_per_atom": -8.07578858735294,
"energy_above_hull": null,
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"energy_uncorrected": -252.20281197,
"band_gap": 0.4947999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.020000Z",
"spacegroup": 1
},
{
"id": "mp-1228963",
"created_at": "2022-09-04T14:48:15.065819Z",
"structure_string": "Al1 Ag1 Sn1 Se4\n1.0\n-3.028106 3.028106 5.406207\n3.028106 -3.028106 5.406207\n3.028106 3.028106 -5.406207\nAl Ag Sn Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Sn\n0.862673 0.367191 0.014159 Se\n0.353032 0.848514 0.985841 Se\n0.632809 0.646968 0.495482 Se\n0.151486 0.137327 0.504518 Se\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-Al-Se-Sn",
"density": 4.768387617941062,
"density_atomic": 0.03530231864841963,
"volume": 198.28725896771562,
"volume_molar": 17.058768348830796,
"formula_full": "Al1 Ag1 Sn1 Se4",
"formula_reduced": "AlAgSnSe4",
"formula_anonymous": "ABCD4",
"energy": -29.96964545,
"energy_per_atom": -4.281377921428572,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -28.081645450000003,
"band_gap": 1.1072000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.066000Z",
"spacegroup": 82
},
{
"id": "mp-1208902",
"created_at": "2022-09-04T14:47:24.686883Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.825359 0.000000 0.000000\n0.000000 5.460934 0.000000\n0.000000 5.429429 7.824247\nSm Zn Pt O\n4 2 2 12\ndirect\n0.427454 0.228842 0.749036 Sm\n0.572546 0.771158 0.250964 Sm\n0.927454 0.771158 0.750964 Sm\n0.072546 0.228842 0.249036 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.041033 0.362358 0.752969 O\n0.958967 0.637642 0.247031 O\n0.541033 0.637642 0.747031 O\n0.458967 0.362358 0.252969 O\n0.702107 0.874857 0.939504 O\n0.297893 0.125143 0.060496 O\n0.202107 0.125143 0.560496 O\n0.797893 0.874857 0.439504 O\n0.192971 0.749753 0.944158 O\n0.807029 0.250247 0.055842 O\n0.692971 0.250247 0.555842 O\n0.307029 0.749753 0.444158 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Zn",
"Pt",
"O"
],
"chemical_system": "O-Pt-Sm-Zn",
"density": 8.769012415854135,
"density_atomic": 0.08035220907173672,
"volume": 248.9041711615474,
"volume_molar": 7.494679772429856,
"formula_full": "Sm4 Zn2 Pt2 O12",
"formula_reduced": "Sm2ZnPtO6",
"formula_anonymous": "ABC2D6",
"energy": -145.02172759,
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"updated_at": "2021-11-28T01:38:04.381000Z",
"spacegroup": 14
},
{
"id": "mp-849792",
"created_at": "2022-09-04T14:47:24.694641Z",
"structure_string": "Mn11 Fe1 P12 O48\n1.0\n18.103403 0.000000 0.000000\n0.000000 4.929780 0.000000\n0.000000 0.019292 9.829600\nMn Fe P O\n11 1 12 48\ndirect\n0.000000 0.930132 0.284511 Mn\n0.666335 0.930136 0.284426 Mn\n0.333665 0.930136 0.284426 Mn\n0.667201 0.567697 0.783120 Mn\n0.332799 0.567697 0.783120 Mn\n0.000000 0.569941 0.784204 Mn\n0.166770 0.430435 0.215553 Mn\n0.833230 0.430435 0.215553 Mn\n0.500000 0.431443 0.215890 Mn\n0.167004 0.071035 0.714843 Mn\n0.832996 0.071035 0.714843 Mn\n0.500000 0.041737 0.724536 Fe\n0.166777 0.915044 0.400627 P\n0.833223 0.915044 0.400627 P\n0.500000 0.913371 0.400025 P\n0.166737 0.584831 0.900599 P\n0.833263 0.584831 0.900599 P\n0.500000 0.587060 0.903913 P\n0.000000 0.415470 0.099395 P\n0.666584 0.416114 0.099270 P\n0.333416 0.416114 0.099270 P\n0.000000 0.085332 0.598961 P\n0.665286 0.084999 0.599356 P\n0.334714 0.084999 0.599356 P\n0.166820 0.853672 0.554980 O\n0.833180 0.853672 0.554980 O\n0.500000 0.850768 0.552991 O\n0.233446 0.772532 0.329352 O\n0.099995 0.772312 0.329367 O\n0.900005 0.772312 0.329367 O\n0.766554 0.772532 0.329352 O\n0.566758 0.771823 0.327480 O\n0.433242 0.771823 0.327480 O\n0.000000 0.774413 0.618522 O\n0.666297 0.773205 0.618288 O\n0.333703 0.773205 0.618288 O\n0.000000 0.726219 0.118853 O\n0.333102 0.726633 0.118580 O\n0.666898 0.726633 0.118580 O\n0.233626 0.727914 0.828952 O\n0.100115 0.727881 0.828650 O\n0.766374 0.727914 0.828952 O\n0.565814 0.735598 0.829662 O\n0.899885 0.727881 0.828650 O\n0.434186 0.735598 0.829662 O\n0.166638 0.646190 0.054357 O\n0.833362 0.646190 0.054357 O\n0.500000 0.655622 0.056506 O\n0.000000 0.354303 0.945201 O\n0.665954 0.355175 0.944974 O\n0.334046 0.355175 0.944974 O\n0.066737 0.272436 0.170841 O\n0.933263 0.272436 0.170841 O\n0.733323 0.272625 0.170524 O\n0.400164 0.273122 0.170294 O\n0.266677 0.272625 0.170524 O\n0.599836 0.273122 0.170294 O\n0.166919 0.274204 0.880759 O\n0.833081 0.274204 0.880759 O\n0.500000 0.280622 0.882566 O\n0.166731 0.225945 0.381289 O\n0.500000 0.224025 0.380128 O\n0.833269 0.225945 0.381289 O\n0.066747 0.227918 0.670546 O\n0.933253 0.227918 0.670546 O\n0.732247 0.226763 0.671639 O\n0.267753 0.226763 0.671639 O\n0.401873 0.223621 0.670649 O\n0.598127 0.223621 0.670649 O\n0.000000 0.146898 0.444982 O\n0.666080 0.146463 0.445433 O\n0.333920 0.146463 0.445433 O\n",
"nsites": 72,
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"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.40686189591886,
"density_atomic": 0.0820746223801328,
"volume": 877.2504571087557,
"volume_molar": 7.337396853448984,
"formula_full": "Mn11 Fe1 P12 O48",
"formula_reduced": "Mn11Fe(PO4)12",
"formula_anonymous": "AB11C12D48",
"energy": -586.4591063700001,
"energy_per_atom": -8.145265366250001,
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"updated_at": "2021-11-28T01:38:08.076000Z",
"spacegroup": 6
},
{
"id": "mp-26577",
"created_at": "2022-09-04T14:47:24.701437Z",
"structure_string": "Li6 Ni6 P6 O24\n1.0\n5.024627 -6.758362 0.000000\n5.024627 6.758362 0.000000\n-4.065690 0.000000 7.375127\nLi Ni P O\n6 6 6 24\ndirect\n0.717119 0.124497 0.891415 Li\n0.610041 0.203041 0.432222 Li\n0.203041 0.432222 0.610041 Li\n0.891415 0.717119 0.124497 Li\n0.432222 0.610041 0.203041 Li\n0.124497 0.891415 0.717119 Li\n0.235614 0.068184 0.455374 Ni\n0.932746 0.542957 0.781088 Ni\n0.455374 0.235614 0.068184 Ni\n0.542957 0.781088 0.932746 Ni\n0.068184 0.455374 0.235614 Ni\n0.781088 0.932746 0.542957 Ni\n0.281979 0.877384 0.089996 P\n0.385783 0.792061 0.566823 P\n0.792061 0.566823 0.385783 P\n0.089996 0.281979 0.877384 P\n0.566823 0.385783 0.792061 P\n0.877384 0.089996 0.281979 P\n0.082439 0.743181 0.023861 O\n0.276671 0.912267 0.581466 O\n0.405874 0.772129 0.085408 O\n0.294457 0.976188 0.960815 O\n0.976188 0.960815 0.294457 O\n0.592209 0.914777 0.640312 O\n0.960815 0.294457 0.976188 O\n0.772129 0.085408 0.405874 O\n0.743181 0.023861 0.082439 O\n0.581466 0.276671 0.912267 O\n0.350848 0.023795 0.285480 O\n0.023861 0.082439 0.743181 O\n0.686333 0.357364 0.684619 O\n0.369408 0.312674 0.651514 O\n0.651514 0.369408 0.312674 O\n0.640312 0.592209 0.914777 O\n0.085408 0.405874 0.772129 O\n0.914777 0.640312 0.592209 O\n0.023795 0.285480 0.350848 O\n0.912267 0.581466 0.276671 O\n0.285480 0.350848 0.023795 O\n0.357364 0.684619 0.686333 O\n0.684619 0.686333 0.357364 O\n0.312674 0.651514 0.369408 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
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"density": 3.1946015140386224,
"density_atomic": 0.08385027927832779,
"volume": 500.8927860644044,
"volume_molar": 7.182016341305738,
"formula_full": "Li6 Ni6 P6 O24",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -294.92097221,
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"updated_at": "2021-11-28T01:38:05.249000Z",
"spacegroup": 146
},
{
"id": "mp-1233731",
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{
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{
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"structure_string": "Ca4 Sn3 S10\n1.0\n5.023652 0.000000 0.000000\n0.000000 5.023652 0.000000\n-2.511826 -2.511826 16.557289\nCa Sn S\n4 3 10\ndirect\n0.434429 0.434429 0.868859 Ca\n0.565571 0.565571 0.131141 Ca\n0.307479 0.307479 0.614957 Ca\n0.692521 0.692521 0.385043 Ca\n0.000000 0.000000 0.000000 Sn\n0.153902 0.153902 0.307804 Sn\n0.846098 0.846098 0.692196 Sn\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.074818 0.074818 0.149635 S\n0.925182 0.925182 0.850365 S\n0.637475 0.137475 0.274950 S\n0.137475 0.637475 0.274950 S\n0.362525 0.862525 0.725050 S\n0.862525 0.362525 0.725050 S\n0.225471 0.225471 0.450941 S\n0.774529 0.774529 0.549059 S\n",
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"elements": [
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"density": 3.3265493086003377,
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"formula_full": "Ca4 Sn3 S10",
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{
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"elements": [
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{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
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}