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{
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"results": [
{
"id": "mp-504566",
"created_at": "2022-09-04T14:47:24.634652Z",
"structure_string": "La8 Co4 O16\n1.0\n-0.000421 -5.513680 0.002733\n-2.760638 -2.763104 12.751370\n-5.514122 -0.000423 0.001525\nLa Co O\n8 4 16\ndirect\n0.931428 0.137779 0.431164 La\n0.181509 0.637797 0.181177 La\n0.681109 0.637786 0.681213 La\n0.431447 0.137780 0.931511 La\n0.318577 0.362212 0.318857 La\n0.568603 0.862225 0.068523 La\n0.068511 0.862222 0.568810 La\n0.818834 0.362204 0.818740 La\n0.500005 0.000000 0.499998 Co\n0.749999 0.500001 0.250003 Co\n0.249993 0.500000 0.750017 Co\n0.000003 0.000000 0.999984 Co\n0.250017 0.999975 0.750016 O\n0.500007 0.499998 0.499999 O\n0.999993 0.499997 0.000001 O\n0.749987 0.000019 0.249989 O\n0.250012 0.000018 0.249934 O\n0.499959 0.500004 0.000018 O\n0.999990 0.499996 0.500059 O\n0.750036 0.999988 0.749998 O\n0.840919 0.318197 0.340883 O\n0.090829 0.818184 0.090823 O\n0.590857 0.818198 0.590846 O\n0.340878 0.318181 0.840864 O\n0.409154 0.181798 0.409152 O\n0.659058 0.681806 0.159113 O\n0.159146 0.681817 0.659117 O\n0.909140 0.181819 0.909189 O\n",
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"volume": 387.61638067201204,
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"formula_full": "La8 Co4 O16",
"formula_reduced": "La2CoO4",
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"spacegroup": 139
},
{
"id": "mp-1190304",
"created_at": "2022-09-04T14:47:24.636563Z",
"structure_string": "V10 Ga6\n1.0\n7.351339 0.000000 0.000000\n-3.675669 6.366446 0.000000\n0.000000 0.000000 4.904587\nV Ga\n10 6\ndirect\n0.666667 0.333333 0.000000 V\n0.333333 0.666667 0.000000 V\n0.333333 0.666667 0.500000 V\n0.666667 0.333333 0.500000 V\n0.756903 0.756903 0.750000 V\n0.243097 0.000000 0.750000 V\n0.000000 0.243097 0.750000 V\n0.243097 0.243097 0.250000 V\n0.756903 0.000000 0.250000 V\n0.000000 0.756903 0.250000 V\n0.394208 0.394208 0.750000 Ga\n0.605792 0.000000 0.750000 Ga\n0.000000 0.605792 0.750000 Ga\n0.605792 0.605792 0.250000 Ga\n0.394208 0.000000 0.250000 Ga\n0.000000 0.394208 0.250000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"V",
"Ga"
],
"chemical_system": "Ga-V",
"density": 6.711436911592945,
"density_atomic": 0.06970341079565742,
"volume": 229.5440039068621,
"volume_molar": 8.63966438838196,
"formula_full": "V10 Ga6",
"formula_reduced": "V5Ga3",
"formula_anonymous": "A3B5",
"energy": -110.8500597,
"energy_per_atom": -6.92812873125,
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"energy_uncorrected": -110.8500597,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:11.810000Z",
"spacegroup": 193
},
{
"id": "mp-1080295",
"created_at": "2022-09-04T14:47:24.638669Z",
"structure_string": "Ce2 Se4\n1.0\n-2.783333 2.783333 6.834821\n2.783333 -2.783333 6.834821\n2.783333 2.783333 -6.834821\nCe Se\n2 4\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.958391 0.458391 0.500000 Se\n0.791609 0.791609 0.000000 Se\n0.541609 0.041609 0.500000 Se\n0.208391 0.208391 0.000000 Se\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 4.673371924387856,
"density_atomic": 0.028329165163491942,
"volume": 211.79586356933157,
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"formula_full": "Ce2 Se4",
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"formula_anonymous": "AB2",
"energy": -36.7792283,
"energy_per_atom": -6.129871383333334,
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"updated_at": "2021-11-28T01:38:04.307000Z",
"spacegroup": 141
},
{
"id": "mp-1210781",
"created_at": "2022-09-04T14:47:24.649815Z",
"structure_string": "Mg1 V2 P2 H8 O14\n1.0\n6.352576 0.000000 0.000000\n-0.039008 6.366717 0.000000\n-3.149985 -3.153351 6.743903\nMg V P H O\n1 2 2 8 14\ndirect\n0.842040 0.837442 0.681486 Mg\n0.564771 0.565564 0.127762 V\n0.118258 0.120524 0.238569 V\n0.091259 0.593060 0.182290 P\n0.590971 0.093800 0.183979 P\n0.536098 0.729954 0.800819 H\n0.607492 0.139712 0.564882 H\n0.157282 0.947312 0.572782 H\n0.419280 0.603840 0.563035 H\n0.964646 0.421073 0.580152 H\n0.098203 0.561219 0.816448 H\n0.263211 0.079121 0.809753 H\n0.732489 0.260124 0.801634 H\n0.142245 0.856225 0.318855 O\n0.539387 0.830149 0.047184 O\n0.568177 0.657524 0.682628 O\n0.855243 0.178932 0.319665 O\n0.827102 0.507238 0.045339 O\n0.220344 0.543613 0.046094 O\n0.504225 0.221974 0.047342 O\n0.035742 0.576437 0.689517 O\n0.998718 0.999081 0.995623 O\n0.463355 0.144428 0.321176 O\n0.177140 0.464450 0.318434 O\n0.686538 0.684547 0.370767 O\n0.662266 0.109834 0.684139 O\n0.117918 0.021523 0.686046 O\n",
"nsites": 27,
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"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P-V",
"density": 2.55810722976761,
"density_atomic": 0.0989890220397826,
"volume": 272.7575183958176,
"volume_molar": 6.083645070844084,
"formula_full": "Mg1 V2 P2 H8 O14",
"formula_reduced": "MgV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -183.1236591,
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"updated_at": "2021-11-28T01:38:08.373000Z",
"spacegroup": 1
},
{
"id": "mp-1116",
"created_at": "2022-09-04T14:47:24.642082Z",
"structure_string": "Sr4 Mg34\n1.0\n5.254352 -9.100805 0.000000\n5.254352 9.100805 0.000000\n0.000000 0.000000 10.311687\nSr Mg\n4 34\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.250000 Sr\n0.165131 0.330262 0.520814 Mg\n0.669738 0.834869 0.520814 Mg\n0.165131 0.834869 0.520814 Mg\n0.834869 0.165131 0.020814 Mg\n0.333333 0.666667 0.102127 Mg\n0.666667 0.333333 0.602127 Mg\n0.666667 0.333333 0.897873 Mg\n0.333333 0.666667 0.397873 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.329013 0.961487 0.250000 Mg\n0.367526 0.329013 0.750000 Mg\n0.961487 0.632474 0.750000 Mg\n0.038513 0.367526 0.250000 Mg\n0.632474 0.670987 0.250000 Mg\n0.367526 0.038513 0.750000 Mg\n0.670987 0.632474 0.750000 Mg\n0.670987 0.038513 0.750000 Mg\n0.961487 0.329013 0.750000 Mg\n0.038513 0.670987 0.250000 Mg\n0.632474 0.961487 0.250000 Mg\n0.329013 0.367526 0.250000 Mg\n0.165131 0.834869 0.979186 Mg\n0.330262 0.165131 0.479186 Mg\n0.834869 0.669738 0.479186 Mg\n0.165131 0.330262 0.979186 Mg\n0.669738 0.834869 0.979186 Mg\n0.330262 0.165131 0.020814 Mg\n0.834869 0.669738 0.020814 Mg\n0.834869 0.165131 0.479186 Mg\n",
"nsites": 38,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Sr",
"density": 1.981579582434847,
"density_atomic": 0.03853229763471694,
"volume": 986.1856762406676,
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"formula_full": "Sr4 Mg34",
"formula_reduced": "Sr2Mg17",
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"energy": -62.2470613,
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"updated_at": "2021-11-28T01:38:07.638000Z",
"spacegroup": 194
},
{
"id": "mp-673816",
"created_at": "2022-09-04T14:47:24.648269Z",
"structure_string": "Sr10 Mn5 Zn9 As10 O10\n1.0\n11.557806 1.938212 23.591379\n5.672392 6.122882 9.211480\n-1.437473 1.123945 11.759797\nSr Mn Zn As O\n10 5 9 10 10\ndirect\n0.470860 0.414948 0.117101 Sr\n0.642883 0.331195 0.144507 Sr\n0.823522 0.464786 0.766008 Sr\n0.707842 0.627006 0.172576 Sr\n0.003965 0.487580 0.826084 Sr\n0.184024 0.119697 0.167372 Sr\n0.122355 0.720048 0.892052 Sr\n0.427851 0.088309 0.086944 Sr\n0.351874 0.608255 0.903286 Sr\n0.460691 0.817535 0.707232 Sr\n0.016499 0.017816 0.121510 Mn\n0.068883 0.126784 0.157776 Mn\n0.563850 0.743661 0.835986 Mn\n0.679957 0.987909 0.835803 Mn\n0.977125 0.669080 0.004221 Mn\n0.076223 0.384113 0.455286 Zn\n0.324161 0.290204 0.396255 Zn\n0.988711 0.936875 0.665826 Zn\n0.486058 0.127309 0.583544 Zn\n0.362564 0.776123 0.514132 Zn\n0.712916 0.082310 0.481238 Zn\n0.836842 0.198209 0.513067 Zn\n0.755958 0.758330 0.433402 Zn\n0.004838 0.721240 0.418676 Zn\n0.837895 0.365421 0.551818 As\n0.025020 0.179057 0.819226 As\n0.276558 0.384205 0.634428 As\n0.212886 0.955547 0.482640 As\n0.475375 0.356321 0.623011 As\n0.370363 0.950288 0.522920 As\n0.718144 0.235849 0.540783 As\n0.717934 0.928248 0.188820 As\n0.929499 0.659464 0.327854 As\n0.087358 0.753557 0.428565 As\n0.932666 0.296455 0.150096 O\n0.276687 0.841732 0.043451 O\n0.135215 0.697451 0.098352 O\n0.577163 0.696657 0.004207 O\n0.456523 0.269927 0.079041 O\n0.752562 0.846897 0.945155 O\n0.461989 0.710234 0.978757 O\n0.921466 0.962218 0.922406 O\n0.677388 0.791295 0.924896 O\n0.056855 0.369854 0.033693 O\n",
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"formula_full": "Sr10 Mn5 Zn9 As10 O10",
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"energy": -224.60843415,
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{
"id": "mp-1179003",
"created_at": "2022-09-04T14:47:24.657527Z",
"structure_string": "Sr1 Y1 Cu3 Se4\n1.0\n6.285544 0.000000 0.000000\n0.000000 6.285544 0.000000\n0.000000 0.000000 6.285544\nSr Y Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.237293 0.237293 0.237293 Se\n0.762707 0.762707 0.237293 Se\n0.237293 0.762707 0.762707 Se\n0.762707 0.237293 0.762707 Se\n",
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"volume": 248.32967070423425,
"volume_molar": 16.616402576281633,
"formula_full": "Sr1 Y1 Cu3 Se4",
"formula_reduced": "SrYCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.4203839,
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"updated_at": "2021-11-28T01:38:09.978000Z",
"spacegroup": 215
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{
"id": "mp-1223241",
"created_at": "2022-09-04T14:47:24.662829Z",
"structure_string": "La2 C1 N2 O2\n1.0\n0.000000 2.959399 6.296365\n2.817416 0.000000 6.296365\n2.817416 2.959399 0.000000\nLa C N O\n2 1 2 2\ndirect\n0.150058 0.151764 0.849942 La\n0.848236 0.849942 0.151764 La\n0.473984 0.526016 0.526016 C\n0.516398 0.483602 0.195276 N\n0.804724 0.195276 0.483602 N\n0.753300 0.746700 0.746700 O\n0.253300 0.246700 0.246700 O\n",
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"density": 5.532692375071082,
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"volume": 104.99639574326241,
"volume_molar": 9.032901063694158,
"formula_full": "La2 C1 N2 O2",
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"formula_anonymous": "AB2C2D2",
"energy": -58.35547087,
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{
"id": "mp-1187014",
"created_at": "2022-09-04T14:47:24.669516Z",
"structure_string": "Sm1 Eu1 Rh2\n1.0\n0.000000 3.506111 3.506111\n3.506111 0.000000 3.506111\n3.506111 3.506111 0.000000\nSm Eu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume": 86.19994318716331,
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"formula_full": "Sm1 Eu1 Rh2",
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"spacegroup": 225
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{
"id": "mp-1346287",
"created_at": "2022-09-04T14:47:24.671973Z",
"structure_string": "Ca2 Ti2 P4 O14\n1.0\n6.607080 0.000000 0.000000\n0.859090 6.614919 0.000000\n0.517733 2.751799 6.187808\nCa Ti P O\n2 2 4 14\ndirect\n0.857880 0.271641 0.173448 Ca\n0.142120 0.728359 0.826552 Ca\n0.640755 0.094080 0.791335 Ti\n0.359245 0.905920 0.208665 Ti\n0.139374 0.231843 0.745671 P\n0.860626 0.768157 0.254329 P\n0.626318 0.641305 0.672801 P\n0.373682 0.358695 0.327199 P\n0.774386 0.606442 0.481946 O\n0.225614 0.393558 0.518054 O\n0.973288 0.105063 0.715778 O\n0.026712 0.894937 0.284222 O\n0.584052 0.257139 0.427221 O\n0.415948 0.742861 0.572779 O\n0.373410 0.596005 0.154017 O\n0.626590 0.403995 0.845983 O\n0.932226 0.618904 0.139042 O\n0.067774 0.381096 0.860958 O\n0.682664 0.949419 0.143302 O\n0.317336 0.050581 0.856698 O\n0.270941 0.207338 0.257149 O\n0.729059 0.792662 0.742851 O\n",
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"formula_full": "Ca2 Ti2 P4 O14",
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"spacegroup": 2
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{
"id": "mp-22980",
"created_at": "2022-09-04T14:47:24.677018Z",
"structure_string": "Li2 Co1 Cl4\n1.0\n3.644883 -5.146693 0.000000\n3.644883 5.146693 0.000000\n0.000000 0.000000 3.627450\nLi Co Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.772096 0.772096 0.500000 Cl\n0.762800 0.237200 0.000000 Cl\n0.227904 0.227904 0.500000 Cl\n0.237200 0.762800 0.000000 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Li",
"density": 2.6187290209264678,
"density_atomic": 0.051434527424338045,
"volume": 136.09534976864015,
"volume_molar": 11.708362186974062,
"formula_full": "Li2 Co1 Cl4",
"formula_reduced": "Li2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -29.68845501,
"energy_per_atom": -4.241207858571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.23245501,
"band_gap": 0.0789999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0005063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.867000Z",
"spacegroup": 65
},
{
"id": "mp-1228346",
"created_at": "2022-09-04T14:47:24.678097Z",
"structure_string": "Ba2 Si3 Au1\n1.0\n2.161894 -3.744511 0.000000\n2.161894 3.744511 0.000000\n0.000000 0.000000 10.039557\nBa Si Au\n2 3 1\ndirect\n0.666667 0.333333 0.246798 Ba\n0.666667 0.333333 0.753202 Ba\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.000000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Au"
],
"chemical_system": "Au-Ba-Si",
"density": 5.678763784235541,
"density_atomic": 0.036912817711437104,
"volume": 162.54516376681138,
"volume_molar": 16.3144976010165,
"formula_full": "Ba2 Si3 Au1",
"formula_reduced": "Ba2Si3Au",
"formula_anonymous": "AB2C3",
"energy": -26.02804261,
"energy_per_atom": -4.338007101666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.02804261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0179678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.988000Z",
"spacegroup": 187
}
]
}