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{
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"results": [
{
"id": "mp-1094643",
"created_at": "2022-09-04T14:48:11.471803Z",
"structure_string": "Mg3 Ga3\n1.0\n1.611558 5.600718 0.000000\n-1.611558 5.600718 0.000000\n0.000000 1.743683 6.581985\nMg Ga\n3 3\ndirect\n0.992354 0.992354 0.023842 Mg\n0.949202 0.949202 0.591060 Mg\n0.670509 0.670509 0.665802 Mg\n0.620962 0.620962 0.271832 Ga\n0.326298 0.326298 0.331070 Ga\n0.274008 0.274008 0.949727 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.942312257708137,
"density_atomic": 0.05049806301100998,
"volume": 118.81643853729267,
"volume_molar": 11.92548862455775,
"formula_full": "Mg3 Ga3",
"formula_reduced": "MgGa",
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"energy": -14.3202371,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:33.076000Z",
"spacegroup": 8
},
{
"id": "mp-1184448",
"created_at": "2022-09-04T14:48:11.474272Z",
"structure_string": "Gd2 Tl1 Hg1\n1.0\n0.000000 3.786938 3.786938\n3.786938 0.000000 3.786938\n3.786938 3.786938 0.000000\nGd Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
"Gd",
"Tl",
"Hg"
],
"chemical_system": "Gd-Hg-Tl",
"density": 10.999405144694544,
"density_atomic": 0.03682692107157268,
"volume": 108.6161939040749,
"volume_molar": 16.352550212644825,
"formula_full": "Gd2 Tl1 Hg1",
"formula_reduced": "Gd2TlHg",
"formula_anonymous": "ABC2",
"energy": -32.67038362,
"energy_per_atom": -8.167595905,
"energy_above_hull": null,
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"energy_uncorrected": -32.67038362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0153375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.072000Z",
"spacegroup": 225
},
{
"id": "mp-1234243",
"created_at": "2022-09-04T14:48:11.479550Z",
"structure_string": "Er4 Mg1 Zr4 O14\n1.0\n2.837520 0.000000 2.006431\n-0.845012 7.760469 13.233606\n-0.845012 0.000000 13.233606\nEr Mg Zr O\n4 1 4 14\ndirect\n0.991291 0.228043 0.026312 Er\n0.942305 0.000000 0.528847 Er\n0.991291 0.771957 0.482397 Er\n0.978275 0.500000 0.510863 Er\n0.630966 0.500000 0.184517 Mg\n0.969132 0.000000 0.015434 Zr\n0.133725 0.500000 0.933137 Zr\n0.944649 0.214172 0.563503 Zr\n0.944649 0.785828 0.991848 Zr\n0.249792 0.000000 0.125104 O\n0.212177 0.230859 0.163053 O\n0.194587 0.000000 0.652706 O\n0.416078 0.500000 0.041961 O\n0.191399 0.244081 0.660219 O\n0.191399 0.755919 0.148382 O\n0.663755 0.251755 0.416368 O\n0.713919 0.000000 0.893041 O\n0.919208 0.500000 0.290397 O\n0.729684 0.276171 0.858986 O\n0.729684 0.723829 0.411330 O\n0.212177 0.769141 0.624770 O\n0.886104 0.500000 0.806948 O\n0.663755 0.748245 0.919877 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Er",
"Mg",
"Zr",
"O"
],
"chemical_system": "Er-Mg-O-Zr",
"density": 6.990855157732316,
"density_atomic": 0.07551680079240562,
"volume": 304.5679869732115,
"volume_molar": 7.974570819750114,
"formula_full": "Er4 Mg1 Zr4 O14",
"formula_reduced": "Er4MgZr4O14",
"formula_anonymous": "AB4C4D14",
"energy": -205.54542031000005,
"energy_per_atom": -8.936757404782611,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -195.92742031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.984881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.686000Z",
"spacegroup": 25
},
{
"id": "mp-1234499",
"created_at": "2022-09-04T14:48:11.485411Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.489300 0.013698 0.110255\n0.018643 12.686633 -0.103502\n0.166407 -0.097530 12.872988\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.674997 0.786148 0.639788 Mg\n0.639060 0.736069 0.856424 Tl\n0.334620 0.247266 0.252586 Tl\n0.814263 0.332133 0.976144 Pb\n0.354289 0.194532 0.614203 Pb\n0.175680 0.655793 0.033800 Pb\n0.642546 0.386557 0.694137 Pb\n0.640188 0.117200 0.799601 Pb\n0.650948 0.810703 0.367107 Pb\n0.185414 0.843365 0.465965 Pb\n0.822017 0.982629 0.160318 Pb\n0.362697 0.615449 0.302829 Pb\n0.181781 0.482606 0.663243 Pb\n0.815839 0.171108 0.510541 Pb\n0.364009 0.877391 0.181327 Pb\n0.346479 0.308781 0.882194 Pb\n0.162754 0.031826 0.833271 Pb\n0.667418 0.686648 0.092976 Pb\n0.817277 0.524234 0.329355 Pb\n0.910382 0.874240 0.964815 Br\n0.114036 0.145347 0.030884 Br\n0.111111 0.455165 0.134996 Br\n0.600914 0.432959 0.133741 Br\n0.367945 0.560240 0.862861 Br\n0.401389 0.634027 0.566342 Br\n0.110715 0.362402 0.465975 Br\n0.120617 0.042997 0.359404 Br\n0.602501 0.075539 0.360618 Br\n0.010902 0.755936 0.255225 Br\n0.871639 0.954617 0.618044 Br\n0.427771 0.926055 0.615870 Br\n0.888879 0.531517 0.871042 Br\n0.617219 0.366217 0.434977 Br\n0.365143 0.883673 0.929131 Br\n0.881465 0.655660 0.540350 Br\n0.607602 0.129435 0.060635 Br\n0.991022 0.250225 0.744701 Br\n0.626278 0.205688 0.639452 O\n0.369356 0.144141 0.792042 O\n0.387161 0.695289 0.136807 O\n0.624347 0.640136 0.313702 O\n0.634514 0.854625 0.188654 O\n0.369937 0.358189 0.699986 O\n0.619554 0.298446 0.855027 O\n0.379388 0.799712 0.347033 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.366752857905909,
"density_atomic": 0.03246503131835494,
"volume": 1386.106779282794,
"volume_molar": 18.54962251829164,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.66884032,
"energy_per_atom": -4.125974229333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.17284032,
"band_gap": 0.7287000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.857000Z",
"spacegroup": 1
},
{
"id": "mp-627344",
"created_at": "2022-09-04T14:48:11.490671Z",
"structure_string": "V6 H12 O20\n1.0\n8.977764 0.000000 0.000000\n0.000000 6.010363 0.000000\n0.000000 0.155789 8.955539\nV H O\n6 12 20\ndirect\n0.752160 0.742517 0.492094 V\n0.247840 0.742517 0.992094 V\n0.616252 0.725044 0.856100 V\n0.892376 0.728800 0.134845 V\n0.383748 0.725044 0.356100 V\n0.107624 0.728800 0.634845 V\n0.707568 0.344660 0.543501 H\n0.292432 0.344660 0.043501 H\n0.639085 0.338464 0.936308 H\n0.360915 0.338464 0.436308 H\n0.522999 0.120952 0.144563 H\n0.681812 0.193792 0.190848 H\n0.953807 0.220581 0.929575 H\n0.955184 0.286270 0.763306 H\n0.318188 0.193792 0.690848 H\n0.477001 0.120952 0.644563 H\n0.046193 0.220581 0.429575 H\n0.044816 0.286270 0.263306 H\n0.768284 0.448325 0.483994 O\n0.231716 0.448325 0.983994 O\n0.658136 0.829317 0.678457 O\n0.826258 0.839195 0.303813 O\n0.341864 0.829317 0.178457 O\n0.173742 0.839195 0.803813 O\n0.555901 0.823657 0.410819 O\n0.935233 0.837293 0.576489 O\n0.064767 0.837293 0.076489 O\n0.444099 0.823657 0.910819 O\n0.611543 0.434095 0.847086 O\n0.907852 0.458246 0.152203 O\n0.388457 0.434095 0.347086 O\n0.092148 0.458246 0.652203 O\n0.750298 0.789996 0.990522 O\n0.249702 0.789996 0.490522 O\n0.602336 0.225550 0.119104 O\n0.894957 0.207010 0.839170 O\n0.397664 0.225550 0.619104 O\n0.105043 0.207010 0.339170 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"V",
"H",
"O"
],
"chemical_system": "H-O-V",
"density": 2.1914263580966358,
"density_atomic": 0.07863628354069264,
"volume": 483.2374864248994,
"volume_molar": 7.658221483577192,
"formula_full": "V6 H12 O20",
"formula_reduced": "V3(H3O5)2",
"formula_anonymous": "A3B6C10",
"energy": -260.27414657,
"energy_per_atom": -6.849319646578948,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -236.33414657,
"band_gap": 1.2196,
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"is_magnetic": true,
"total_magnetization": 1.9992253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.272000Z",
"spacegroup": 7
},
{
"id": "mp-642209",
"created_at": "2022-09-04T14:48:11.508476Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.816389 0.000000 0.000000\n0.000000 8.826494 0.000000\n0.000000 0.000000 9.591577\nMg Si O\n8 8 24\ndirect\n0.729993 0.664861 0.753710 Mg\n0.725930 0.664171 0.498226 Mg\n0.270007 0.335139 0.253710 Mg\n0.770007 0.164861 0.253710 Mg\n0.274070 0.335829 0.998226 Mg\n0.774070 0.164171 0.998226 Mg\n0.229993 0.835139 0.753710 Mg\n0.225930 0.835829 0.498226 Mg\n0.911006 0.359040 0.758356 Si\n0.588994 0.859040 0.258356 Si\n0.411006 0.140960 0.758356 Si\n0.088994 0.640960 0.258356 Si\n0.891655 0.356304 0.492632 Si\n0.608345 0.856304 0.992632 Si\n0.391655 0.143696 0.492632 Si\n0.108345 0.643696 0.992632 Si\n0.465578 0.204468 0.125399 O\n0.991081 0.498961 0.374579 O\n0.008919 0.501039 0.874579 O\n0.034422 0.704468 0.625399 O\n0.892157 0.791935 0.340861 O\n0.534422 0.795532 0.625399 O\n0.491081 0.001039 0.374579 O\n0.392157 0.708065 0.340861 O\n0.585642 0.295194 0.408132 O\n0.862587 0.658848 0.121593 O\n0.914358 0.795194 0.908132 O\n0.107843 0.208065 0.840861 O\n0.085642 0.204806 0.408132 O\n0.414358 0.704806 0.908132 O\n0.214048 0.041731 0.626511 O\n0.362587 0.841152 0.121593 O\n0.965578 0.295532 0.125399 O\n0.508919 0.998961 0.874579 O\n0.785952 0.958269 0.126511 O\n0.637413 0.158848 0.621593 O\n0.607843 0.291935 0.840861 O\n0.285952 0.541731 0.126511 O\n0.137413 0.341152 0.621593 O\n0.714048 0.458269 0.626511 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.270574986890391,
"density_atomic": 0.0980980077637999,
"volume": 407.75547752521015,
"volume_molar": 6.138902203294581,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -286.47235868,
"energy_per_atom": -7.161808967000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:40.248000Z",
"spacegroup": 33
},
{
"id": "mp-1208624",
"created_at": "2022-09-04T14:48:11.523711Z",
"structure_string": "Sr1 P4 N2 O12\n1.0\n-3.806422 3.806422 5.140582\n3.806422 -3.806422 5.140582\n3.806422 3.806422 -5.140582\nSr P N O\n1 4 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.562019 0.999361 0.128446 P\n0.870915 0.433574 0.871554 P\n0.566426 0.437981 0.437341 P\n0.000639 0.129085 0.562659 P\n0.422054 0.922054 0.500000 N\n0.077946 0.577946 0.500000 N\n0.617640 0.260538 0.251452 O\n0.009086 0.366188 0.748548 O\n0.633812 0.382360 0.642898 O\n0.739462 0.990914 0.357102 O\n0.613887 0.912520 0.937697 O\n0.974823 0.676190 0.062303 O\n0.323810 0.386113 0.298633 O\n0.087480 0.025177 0.701367 O\n0.341676 0.898875 0.061629 O\n0.837246 0.280047 0.938371 O\n0.719953 0.658324 0.557199 O\n0.101125 0.162754 0.442801 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"P",
"N",
"O"
],
"chemical_system": "N-O-P-Sr",
"density": 2.405166412931431,
"density_atomic": 0.06377455675210537,
"volume": 297.9244540084202,
"volume_molar": 9.442857883604487,
"formula_full": "Sr1 P4 N2 O12",
"formula_reduced": "SrP4(NO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -131.84266125,
"energy_per_atom": -6.939087434210526,
"energy_above_hull": null,
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"energy_uncorrected": -123.59866125000002,
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"updated_at": "2021-11-28T01:38:32.616000Z",
"spacegroup": 82
},
{
"id": "mp-1214794",
"created_at": "2022-09-04T14:48:11.557260Z",
"structure_string": "As4 Ru4 Se4\n1.0\n6.133796 0.000000 0.000000\n0.000000 6.150871 0.000000\n0.000000 2.389117 5.747282\nAs Ru Se\n4 4 4\ndirect\n0.867752 0.644356 0.620951 As\n0.132248 0.355644 0.379049 As\n0.367752 0.355644 0.879049 As\n0.632248 0.644356 0.120951 As\n0.502742 0.775186 0.705979 Ru\n0.497258 0.224814 0.294021 Ru\n0.002742 0.224814 0.794021 Ru\n0.997258 0.775186 0.205979 Ru\n0.129017 0.840034 0.813739 Se\n0.870983 0.159966 0.186261 Se\n0.629017 0.159966 0.686261 Se\n0.370983 0.840034 0.313739 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ru",
"Se"
],
"chemical_system": "As-Ru-Se",
"density": 7.809772388408348,
"density_atomic": 0.055341737776279376,
"volume": 216.83453541900613,
"volume_molar": 10.881734116020505,
"formula_full": "As4 Ru4 Se4",
"formula_reduced": "AsRuSe",
"formula_anonymous": "ABC",
"energy": -76.60178673,
"energy_per_atom": -6.3834822275,
"energy_above_hull": null,
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"total_magnetization": 6.93e-05,
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"updated_at": "2021-11-28T01:38:33.319000Z",
"spacegroup": 14
},
{
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