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{
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"results": [
{
"id": "mp-1224120",
"created_at": "2022-09-04T14:44:53.064735Z",
"structure_string": "La12 Mn3 Al4 Se28\n1.0\n10.687037 0.000000 0.000000\n5.334113 11.197084 0.000000\n5.333156 4.134416 10.413689\nLa Mn Al Se\n12 3 4 28\ndirect\n0.374928 0.794708 0.065971 La\n0.368346 0.300575 0.564362 La\n0.765358 0.552712 0.815357 La\n0.764949 0.051672 0.323363 La\n0.861254 0.746785 0.017800 La\n0.865637 0.251326 0.514639 La\n0.626215 0.190344 0.948162 La\n0.632464 0.683487 0.452726 La\n0.230822 0.430428 0.202369 La\n0.236593 0.934480 0.690880 La\n0.136532 0.240339 0.996901 La\n0.137100 0.729913 0.500382 La\n0.999918 0.740205 0.259988 Mn\n0.000201 0.261232 0.738540 Mn\n0.000276 0.001412 0.998571 Mn\n0.331954 0.991585 0.341458 Al\n0.334486 0.491902 0.841808 Al\n0.667616 0.907858 0.757900 Al\n0.665963 0.408320 0.259391 Al\n0.334111 0.678641 0.653344 Se\n0.332698 0.180106 0.154205 Se\n0.664933 0.098512 0.572918 Se\n0.668604 0.593086 0.068562 Se\n0.094706 0.991218 0.489573 Se\n0.099103 0.495451 0.992077 Se\n0.419032 0.799252 0.298189 Se\n0.418042 0.300276 0.796327 Se\n0.486700 0.958807 0.455378 Se\n0.481748 0.462531 0.960949 Se\n0.903711 0.757810 0.756099 Se\n0.903024 0.259460 0.255783 Se\n0.583218 0.952870 0.949714 Se\n0.581673 0.453370 0.450688 Se\n0.514327 0.793417 0.789012 Se\n0.514244 0.291913 0.291049 Se\n0.153490 0.245664 0.514247 Se\n0.145377 0.766346 0.001900 Se\n0.086732 0.953640 0.191367 Se\n0.084300 0.441314 0.711461 Se\n0.768590 0.923985 0.162222 Se\n0.761547 0.407832 0.677576 Se\n0.850839 0.756616 0.484184 Se\n0.853623 0.242997 0.989181 Se\n0.914852 0.056057 0.798833 Se\n0.908449 0.562270 0.289002 Se\n0.231473 0.085525 0.828824 Se\n0.240242 0.591012 0.317505 Se\n",
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"Se"
],
"chemical_system": "Al-La-Mn-Se",
"density": 5.530713865270069,
"density_atomic": 0.037716467058700645,
"volume": 1246.1400461196638,
"volume_molar": 15.96687396682023,
"formula_full": "La12 Mn3 Al4 Se28",
"formula_reduced": "La12Mn3(AlSe7)4",
"formula_anonymous": "A3B4C12D28",
"energy": -286.50767592,
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"updated_at": "2021-11-28T01:36:46.781000Z",
"spacegroup": 1
},
{
"id": "mp-1174656",
"created_at": "2022-09-04T14:44:53.068094Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.072742 0.000000 0.000000\n-1.690113 4.831495 0.000000\n-0.114655 -0.098137 8.730644\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.505060 0.499429 0.162407 Li\n0.005887 0.504816 0.330403 Li\n0.500000 0.500000 0.500000 Li\n0.994113 0.495184 0.669597 Li\n0.494940 0.500571 0.837593 Li\n0.500000 0.000000 0.000000 Li\n0.997897 0.993659 0.836994 Mn\n0.002103 0.006341 0.163006 Mn\n0.504864 0.003987 0.324086 Co\n0.000000 0.000000 0.500000 Co\n0.495136 0.996013 0.675914 Co\n0.233914 0.769937 0.830145 O\n0.780702 0.773927 0.000242 O\n0.250070 0.782998 0.175973 O\n0.768599 0.771838 0.319969 O\n0.255364 0.779064 0.504221 O\n0.761665 0.765135 0.673025 O\n0.766086 0.230063 0.169855 O\n0.238335 0.234865 0.326975 O\n0.744636 0.220936 0.495779 O\n0.231401 0.228162 0.680031 O\n0.749930 0.217002 0.824027 O\n0.219298 0.226073 0.999758 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.091660642886799,
"density_atomic": 0.11216068495280386,
"volume": 213.97872177848208,
"volume_molar": 5.369208259145403,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.70195569,
"energy_per_atom": -6.570914820416667,
"energy_above_hull": null,
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"band_gap": 0.6038000000000001,
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"updated_at": "2021-11-28T01:36:42.652000Z",
"spacegroup": 2
},
{
"id": "mp-755298",
"created_at": "2022-09-04T14:44:53.113492Z",
"structure_string": "Li4 Nb1 O4\n1.0\n-3.866442 3.866442 1.666737\n3.866442 -3.866442 1.666737\n3.866442 3.866442 -1.666737\nLi Nb O\n4 1 4\ndirect\n0.663632 0.158804 0.822436 Li\n0.158804 0.336368 0.495172 Li\n0.841196 0.663632 0.504828 Li\n0.336368 0.841196 0.177564 Li\n0.000000 0.000000 0.000000 Nb\n0.242711 0.078189 0.320900 O\n0.078189 0.757289 0.835478 O\n0.921811 0.242711 0.164522 O\n0.757289 0.921811 0.679100 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 3.0767388032765837,
"density_atomic": 0.09030097554183322,
"volume": 99.66669735290535,
"volume_molar": 6.668965339372392,
"formula_full": "Li4 Nb1 O4",
"formula_reduced": "Li4NbO4",
"formula_anonymous": "AB4C4",
"energy": -59.22812019,
"energy_per_atom": -6.580902243333333,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:44.884000Z",
"spacegroup": 87
},
{
"id": "mp-1187745",
"created_at": "2022-09-04T14:44:53.202432Z",
"structure_string": "U1 Hg1 O3\n1.0\n4.289145 0.000000 0.000000\n0.000000 4.289145 0.000000\n0.000000 0.000000 4.289145\nU Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Hg",
"O"
],
"chemical_system": "Hg-O-U",
"density": 10.240573700867028,
"density_atomic": 0.06336622268695738,
"volume": 78.90639189116675,
"volume_molar": 9.503707976646574,
"formula_full": "U1 Hg1 O3",
"formula_reduced": "UHgO3",
"formula_anonymous": "ABC3",
"energy": -39.66570288,
"energy_per_atom": -7.9331405759999996,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.769000Z",
"spacegroup": 221
},
{
"id": "mp-758927",
"created_at": "2022-09-04T14:44:52.727379Z",
"structure_string": "Mn3 Cr1 Ni2 P6 O24\n1.0\n7.276578 -4.263801 0.000000\n7.276578 4.263801 0.000000\n4.778151 0.000000 6.949666\nMn Cr Ni P O\n3 1 2 6 24\ndirect\n0.141739 0.141739 0.141739 Mn\n0.358444 0.358444 0.358444 Mn\n0.642027 0.642027 0.642027 Mn\n0.859602 0.859602 0.859602 Cr\n0.999859 0.999859 0.999859 Ni\n0.500585 0.500585 0.500585 Ni\n0.457000 0.749649 0.042131 P\n0.749649 0.042131 0.457000 P\n0.042131 0.457000 0.749649 P\n0.960165 0.541338 0.250214 P\n0.250214 0.960165 0.541338 P\n0.541338 0.250214 0.960165 P\n0.504220 0.314517 0.119958 O\n0.119958 0.504220 0.314517 O\n0.255434 0.909881 0.060371 O\n0.314517 0.119958 0.504220 O\n0.613908 0.811633 0.009374 O\n0.444042 0.583109 0.242907 O\n0.909881 0.060371 0.255434 O\n0.583109 0.242907 0.444042 O\n0.990987 0.382912 0.189256 O\n0.242907 0.444042 0.583109 O\n0.945615 0.740920 0.089538 O\n0.189256 0.990987 0.382912 O\n0.811633 0.009374 0.613908 O\n0.060371 0.255434 0.909881 O\n0.760030 0.554505 0.413782 O\n0.009374 0.613908 0.811633 O\n0.413782 0.760030 0.554505 O\n0.089538 0.945615 0.740920 O\n0.554505 0.413782 0.760030 O\n0.382912 0.189256 0.990987 O\n0.689268 0.883328 0.487756 O\n0.740920 0.089538 0.945615 O\n0.883328 0.487756 0.689268 O\n0.487756 0.689268 0.883328 O\n",
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"Cr",
"Ni",
"P",
"O"
],
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"density": 3.4810606723735487,
"density_atomic": 0.08348038743720756,
"volume": 431.2390143981848,
"volume_molar": 7.213839016415378,
"formula_full": "Mn3 Cr1 Ni2 P6 O24",
"formula_reduced": "Mn3CrNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -283.01409968,
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"updated_at": "2021-11-28T01:36:46.020000Z",
"spacegroup": 146
},
{
"id": "mp-1106013",
"created_at": "2022-09-04T14:44:53.161993Z",
"structure_string": "Mg1 Hg3 Cl8 O6\n1.0\n7.207775 0.000000 0.000000\n0.465677 8.079635 0.000000\n1.304449 2.470681 8.905539\nMg Hg Cl O\n1 3 8 6\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n0.397159 0.699463 0.258434 Hg\n0.602841 0.300537 0.741566 Hg\n0.190261 0.220472 0.669751 Cl\n0.809739 0.779528 0.330249 Cl\n0.725363 0.029577 0.725530 Cl\n0.274637 0.970423 0.274470 Cl\n0.848417 0.259125 0.008326 Cl\n0.151583 0.740875 0.991674 Cl\n0.470879 0.564379 0.747156 Cl\n0.529121 0.435621 0.252844 Cl\n0.075286 0.364011 0.260740 O\n0.924714 0.635989 0.739260 O\n0.026460 0.717776 0.626681 O\n0.973540 0.282224 0.373319 O\n0.200720 0.057058 0.594858 O\n0.799280 0.942942 0.405142 O\n",
"nsites": 18,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Hg-Mg-O",
"density": 3.220048316693632,
"density_atomic": 0.03470718032805616,
"volume": 518.6246716057594,
"volume_molar": 17.351282077881436,
"formula_full": "Mg1 Hg3 Cl8 O6",
"formula_reduced": "MgHg3(Cl4O3)2",
"formula_anonymous": "AB3C6D8",
"energy": -56.20629922,
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{
"id": "mp-1190421",
"created_at": "2022-09-04T14:44:53.204192Z",
"structure_string": "Cs2 Dy4 Ag6 Te10\n1.0\n2.291567 -8.255638 0.000000\n2.291567 8.255638 0.000000\n0.000000 0.000000 18.679087\nCs Dy Ag Te\n2 4 6 10\ndirect\n0.557655 0.442345 0.250000 Cs\n0.442345 0.557655 0.750000 Cs\n0.692217 0.307783 0.905797 Dy\n0.307783 0.692217 0.094203 Dy\n0.692217 0.307783 0.594203 Dy\n0.307783 0.692217 0.405797 Dy\n0.841363 0.158637 0.250000 Ag\n0.158637 0.841363 0.750000 Ag\n0.082678 0.917322 0.464750 Ag\n0.917322 0.082678 0.535250 Ag\n0.082678 0.917322 0.035250 Ag\n0.917322 0.082678 0.964750 Ag\n0.065370 0.934630 0.882041 Te\n0.934630 0.065370 0.117959 Te\n0.065370 0.934630 0.617959 Te\n0.934630 0.065370 0.382041 Te\n0.677519 0.322481 0.428817 Te\n0.322481 0.677519 0.571183 Te\n0.677519 0.322481 0.071183 Te\n0.322481 0.677519 0.928817 Te\n0.245587 0.754413 0.250000 Te\n0.754413 0.245587 0.750000 Te\n",
"nsites": 22,
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"density": 6.670351559037642,
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"formula_full": "Cs2 Dy4 Ag6 Te10",
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"updated_at": "2021-11-28T01:36:47.881000Z",
"spacegroup": 63
},
{
"id": "mp-1197543",
"created_at": "2022-09-04T14:44:53.213064Z",
"structure_string": "C4 N24 O4\n1.0\n5.715169 0.000000 0.000000\n0.000000 6.585774 0.000000\n0.000000 0.000000 14.304940\nC N O\n4 24 4\ndirect\n0.768413 0.750000 0.495828 C\n0.268413 0.750000 0.004172 C\n0.231587 0.250000 0.504172 C\n0.731587 0.250000 0.995828 C\n0.777848 0.750000 0.594605 N\n0.277848 0.750000 0.905395 N\n0.222152 0.250000 0.405395 N\n0.722152 0.250000 0.094605 N\n0.979836 0.750000 0.627183 N\n0.479836 0.750000 0.872817 N\n0.020164 0.250000 0.372817 N\n0.520164 0.250000 0.127183 N\n0.153743 0.750000 0.666285 N\n0.653743 0.750000 0.833715 N\n0.846257 0.250000 0.333715 N\n0.346257 0.250000 0.166285 N\n0.530323 0.750000 0.469779 N\n0.030323 0.750000 0.030221 N\n0.469677 0.250000 0.530221 N\n0.969677 0.250000 0.969779 N\n0.495595 0.750000 0.383771 N\n0.995595 0.750000 0.116229 N\n0.504405 0.250000 0.616229 N\n0.004405 0.250000 0.883771 N\n0.438631 0.750000 0.307378 N\n0.938631 0.750000 0.192622 N\n0.561369 0.250000 0.692622 N\n0.061369 0.250000 0.807378 N\n0.936490 0.750000 0.442922 O\n0.436490 0.750000 0.057078 O\n0.063510 0.250000 0.557078 O\n0.563510 0.250000 0.942922 O\n",
"nsites": 32,
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"elements": [
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"density": 1.3822931996522803,
"density_atomic": 0.05943305263992001,
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"formula_full": "C4 N24 O4",
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"energy": -257.95196597,
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},
{
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{
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