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{
"count": 146323,
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"results": [
{
"id": "mp-1233946",
"created_at": "2022-09-04T14:42:29.283972Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.067081 3.112974 4.721134\n5.111954 -1.745371 5.511292\n3.927188 1.831407 -5.747063\nMg Al H O\n1 4 12 12\ndirect\n0.244168 0.891433 0.626521 Mg\n0.500389 0.857167 0.317707 Al\n0.543390 0.182024 0.696884 Al\n0.975902 0.632397 0.650584 Al\n0.035804 0.300862 0.376701 Al\n0.934539 0.030086 0.519952 H\n0.771143 0.718969 0.033295 H\n0.581921 0.541913 0.803129 H\n0.427109 0.517060 0.140425 H\n0.854233 0.590178 0.204377 H\n0.843075 0.300998 0.569934 H\n0.320519 0.139461 0.220006 H\n0.743217 0.900614 0.813970 H\n0.553040 0.752592 0.998796 H\n0.476384 0.239142 0.005207 H\n0.093701 0.387902 0.108588 H\n0.944082 0.725897 0.002268 H\n0.914585 0.935273 0.578280 O\n0.135153 0.086785 0.437449 O\n0.453549 0.404973 0.676264 O\n0.564924 0.610957 0.348207 O\n0.007029 0.578443 0.403382 O\n0.006355 0.391432 0.639829 O\n0.509140 0.119746 0.393387 O\n0.550760 0.914835 0.636099 O\n0.389689 0.791418 0.961976 O\n0.607587 0.178149 0.021636 O\n0.971482 0.274919 0.052984 O\n0.070816 0.745044 0.981485 O\n",
"nsites": 29,
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"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.3699483654667732,
"density_atomic": 0.12306543149512014,
"volume": 235.64700214901472,
"volume_molar": 4.8934462641841,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.37813719,
"energy_per_atom": -5.978556454827586,
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"band_gap": 3.7012,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.849000Z",
"spacegroup": 1
},
{
"id": "mp-662547",
"created_at": "2022-09-04T14:42:20.038238Z",
"structure_string": "P4 Se4 Cl36\n1.0\n-6.122738 6.154286 8.699193\n6.122738 -6.154286 8.699193\n6.122738 6.154286 -8.699193\nP Se Cl\n4 4 36\ndirect\n0.780979 0.517927 0.279639 P\n0.219021 0.498660 0.736948 P\n0.261712 0.998660 0.279639 P\n0.738288 0.017927 0.736948 P\n0.779373 0.549783 0.829156 Se\n0.220627 0.049783 0.770410 Se\n0.644228 0.979252 0.123480 Se\n0.355772 0.479252 0.335024 Se\n0.434131 0.943329 0.877460 Cl\n0.859975 0.375337 0.735312 Cl\n0.762287 0.673233 0.272446 Cl\n0.643381 0.404087 0.826865 Cl\n0.168122 0.491365 0.159487 Cl\n0.318482 0.225220 0.043702 Cl\n0.705902 0.978117 0.544344 Cl\n0.618395 0.365181 0.104341 Cl\n0.620543 0.157560 0.278103 Cl\n0.760840 0.865181 0.746787 Cl\n0.356619 0.183484 0.760706 Cl\n0.379457 0.657560 0.537017 Cl\n0.831878 0.991365 0.323243 Cl\n0.585844 0.058478 0.742954 Cl\n0.381605 0.485946 0.746787 Cl\n0.077222 0.904087 0.760706 Cl\n0.208105 0.334558 0.320336 Cl\n0.900787 0.173233 0.910945 Cl\n0.060709 0.137943 0.698652 Cl\n0.237713 0.510159 0.910945 Cl\n0.681518 0.725220 0.906738 Cl\n0.933773 0.478117 0.272215 Cl\n0.294098 0.838441 0.272215 Cl\n0.066227 0.338441 0.544344 Cl\n0.939291 0.637943 0.077235 Cl\n0.514222 0.834558 0.126454 Cl\n0.184476 0.657110 0.742954 Cl\n0.140025 0.875337 0.515362 Cl\n0.791895 0.112232 0.126454 Cl\n0.922778 0.683484 0.826865 Cl\n0.815524 0.558478 0.472633 Cl\n0.099213 0.010159 0.272446 Cl\n0.414156 0.157110 0.472633 Cl\n0.485778 0.612232 0.320336 Cl\n0.565869 0.443329 0.509198 Cl\n0.239160 0.985946 0.104341 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"P",
"Se",
"Cl"
],
"chemical_system": "Cl-P-Se",
"density": 2.1732764180953907,
"density_atomic": 0.03355755946082794,
"volume": 1311.1799757476888,
"volume_molar": 17.94570539919538,
"formula_full": "P4 Se4 Cl36",
"formula_reduced": "PSeCl9",
"formula_anonymous": "ABC9",
"energy": -145.44723676,
"energy_per_atom": -3.3056190172727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.34323676,
"band_gap": 2.244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.137000Z",
"spacegroup": 46
},
{
"id": "mp-10543",
"created_at": "2022-09-04T14:42:29.211898Z",
"structure_string": "K6 Sb2 O8\n1.0\n7.476601 0.000000 0.000000\n0.000000 5.780269 0.000000\n0.000000 2.103987 6.293840\nK Sb O\n6 2 8\ndirect\n0.625396 0.250000 0.000000 K\n0.374604 0.750000 0.000000 K\n0.611316 0.750000 0.500000 K\n0.388684 0.250000 0.500000 K\n0.891203 0.750000 0.000000 K\n0.108797 0.250000 0.000000 K\n0.886651 0.250000 0.500000 Sb\n0.113349 0.750000 0.500000 Sb\n0.087258 0.005653 0.668535 O\n0.087258 0.494347 0.331465 O\n0.704335 0.428469 0.291495 O\n0.704335 0.071531 0.708505 O\n0.295665 0.571531 0.708505 O\n0.295665 0.928469 0.291495 O\n0.912742 0.994347 0.331465 O\n0.912742 0.505653 0.668535 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 3.700232484528422,
"density_atomic": 0.058823658275065395,
"volume": 271.99940413740296,
"volume_molar": 10.237616864697292,
"formula_full": "K6 Sb2 O8",
"formula_reduced": "K3SbO4",
"formula_anonymous": "AB3C4",
"energy": -84.66838489999999,
"energy_per_atom": -5.2917740562499995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.1723849,
"band_gap": 1.8402,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.205000Z",
"spacegroup": 13
},
{
"id": "mp-12159",
"created_at": "2022-09-04T14:42:26.532796Z",
"structure_string": "Na16 P8 O24 F8\n1.0\n5.504788 0.000000 0.000000\n0.000000 7.025124 0.000000\n0.000000 0.000000 19.231484\nNa P O F\n16 8 24 8\ndirect\n0.257564 0.420247 0.039330 Na\n0.757564 0.079753 0.960670 Na\n0.742436 0.920247 0.460670 Na\n0.242436 0.579753 0.539330 Na\n0.284227 0.061268 0.191358 Na\n0.784227 0.438732 0.808642 Na\n0.715773 0.561268 0.308642 Na\n0.215773 0.938732 0.691358 Na\n0.246693 0.711020 0.877954 Na\n0.746693 0.788980 0.122046 Na\n0.753307 0.211020 0.622046 Na\n0.253307 0.288980 0.377954 Na\n0.238158 0.220786 0.866034 Na\n0.738158 0.279214 0.133966 Na\n0.761842 0.720786 0.633966 Na\n0.261842 0.779214 0.366034 Na\n0.198482 0.526551 0.211702 P\n0.698482 0.973449 0.788298 P\n0.801518 0.026551 0.288298 P\n0.301518 0.473449 0.711702 P\n0.240126 0.979736 0.031226 P\n0.740126 0.520264 0.968774 P\n0.759874 0.479736 0.468774 P\n0.259874 0.020264 0.531226 P\n0.314186 0.381265 0.163160 O\n0.685814 0.881265 0.336840 O\n0.814186 0.118735 0.836840 O\n0.185814 0.618735 0.663160 O\n0.217323 0.478446 0.787075 O\n0.717323 0.021554 0.212925 O\n0.782677 0.978446 0.712925 O\n0.282677 0.521554 0.287075 O\n0.015279 0.965743 0.562426 O\n0.515279 0.534257 0.437574 O\n0.984721 0.465743 0.937574 O\n0.484721 0.034257 0.062426 O\n0.277709 0.004257 0.452538 O\n0.777709 0.495743 0.547462 O\n0.722291 0.504257 0.047462 O\n0.222291 0.995743 0.952538 O\n0.477117 0.938887 0.570486 O\n0.977117 0.561113 0.429514 O\n0.522883 0.438887 0.929514 O\n0.022883 0.061113 0.070486 O\n0.574283 0.447885 0.701738 O\n0.074283 0.052115 0.298262 O\n0.425717 0.947885 0.798262 O\n0.925717 0.552115 0.201738 O\n0.316176 0.730457 0.183959 F\n0.816176 0.769543 0.816041 F\n0.683824 0.230457 0.316041 F\n0.183824 0.269543 0.683959 F\n0.282380 0.250720 0.544608 F\n0.717620 0.750720 0.955392 F\n0.782380 0.249280 0.455392 F\n0.217620 0.749280 0.044608 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"P",
"O",
"F"
],
"chemical_system": "F-Na-O-P",
"density": 2.57124270729614,
"density_atomic": 0.07529751377840266,
"volume": 743.7164547664295,
"volume_molar": 7.997794957377877,
"formula_full": "Na16 P8 O24 F8",
"formula_reduced": "Na2PO3F",
"formula_anonymous": "ABC2D3",
"energy": -350.23097253000003,
"energy_per_atom": -6.254124509464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.04697253,
"band_gap": 4.9015,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.487000Z",
"spacegroup": 19
},
{
"id": "mp-550454",
"created_at": "2022-09-04T14:42:22.871565Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.100898 0.000722 1.267268\n1.501751 5.887816 2.411043\n-4.063444 0.058702 5.874852\nBa Mn As O\n2 2 2 1\ndirect\n0.753191 0.196339 0.702838 Ba\n0.246817 0.803655 0.297170 Ba\n0.614273 0.697264 0.925807 Mn\n0.385724 0.302744 0.074190 Mn\n0.964915 0.350016 0.279677 As\n0.035082 0.649979 0.720318 As\n0.499999 0.000005 0.999999 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"As",
"O"
],
"chemical_system": "As-Ba-Mn-O",
"density": 5.323140032634685,
"density_atomic": 0.04077180682958055,
"volume": 171.68726490976593,
"volume_molar": 14.770355371228844,
"formula_full": "Ba2 Mn2 As2 O1",
"formula_reduced": "Ba2Mn2As2O",
"formula_anonymous": "AB2C2D2",
"energy": -45.32546663,
"energy_per_atom": -6.4750666614285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -41.30246663,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.003000Z",
"spacegroup": 12
},
{
"id": "mp-1030655",
"created_at": "2022-09-04T14:42:22.897139Z",
"structure_string": "Na1 Mg6 Ga1 O8\n1.0\n8.481802 0.000000 0.000000\n0.000000 4.326170 0.000000\n0.000000 0.000000 4.326170\nNa Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240711 0.000000 0.500000 Mg\n0.759289 -0.000000 0.500000 Mg\n0.240711 0.500000 -0.000000 Mg\n0.759289 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ga\n0.277164 -0.000000 -0.000000 O\n0.722836 0.000000 0.000000 O\n0.253278 0.500000 0.500000 O\n0.746722 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Na-O",
"density": 3.834182442495502,
"density_atomic": 0.10079168134887279,
"volume": 158.7432592241298,
"volume_molar": 5.974839073430487,
"formula_full": "Na1 Mg6 Ga1 O8",
"formula_reduced": "NaMg6GaO8",
"formula_anonymous": "ABC6D8",
"energy": -97.58892621,
"energy_per_atom": -6.099307888125,
"energy_above_hull": null,
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"energy_uncorrected": -92.09292621,
"band_gap": 2.8837,
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"updated_at": "2021-11-28T01:35:45.991000Z",
"spacegroup": 123
},
{
"id": "mp-773184",
"created_at": "2022-09-04T14:42:22.943462Z",
"structure_string": "Li4 Mn2 Sn2 O8\n1.0\n3.016693 -3.197976 -4.404655\n0.253334 6.274679 -0.006624\n3.008424 -3.205760 4.404657\nLi Mn Sn O\n4 2 2 8\ndirect\n0.499999 0.999999 0.999998 Li\n0.500000 0.500000 0.499999 Li\n0.999999 0.499999 0.499998 Li\n0.499999 0.999999 0.499998 Li\n0.000005 0.000006 0.500010 Mn\n0.999993 0.499998 0.000016 Mn\n0.500002 0.499997 0.999996 Sn\n0.000004 0.000002 0.000000 Sn\n0.230775 0.992726 0.232200 O\n0.739477 0.507273 0.238047 O\n0.260524 0.492728 0.761952 O\n0.769223 0.007273 0.767794 O\n0.742343 0.979458 0.230827 O\n0.751370 0.520541 0.762884 O\n0.248631 0.479460 0.237113 O\n0.257654 0.020540 0.769167 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.810047337933597,
"density_atomic": 0.09213073065208305,
"volume": 173.66626625833933,
"volume_molar": 6.536516879195988,
"formula_full": "Li4 Mn2 Sn2 O8",
"formula_reduced": "Li2MnSnO4",
"formula_anonymous": "ABC2D4",
"energy": -107.53361884,
"energy_per_atom": -6.7208511775,
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"energy_uncorrected": -98.70161884,
"band_gap": 1.1925,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.243000Z",
"spacegroup": 74
},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
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{
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"structure_string": "K1 Sr1 Ce1 Nb1 O6\n1.0\n0.000000 -4.253130 -4.253130\n4.253130 0.000000 -4.253130\n4.253130 -4.253130 0.000000\nK Sr Ce Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.737191 0.262809 0.262809 O\n0.262809 0.737191 0.737191 O\n0.737191 0.262809 0.737191 O\n0.262809 0.737191 0.262809 O\n0.737191 0.737191 0.262809 O\n0.262809 0.262809 0.737191 O\n",
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{
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{
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{
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]
}