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"results": [
{
"id": "mp-1216152",
"created_at": "2022-09-04T14:48:12.542832Z",
"structure_string": "Zn2 H18 C10 N2 O12\n1.0\n4.096648 7.117812 0.000000\n-4.096648 7.117812 0.000000\n0.000000 4.707645 7.393303\nZn H C N O\n2 18 10 2 12\ndirect\n0.504394 0.998548 0.500090 Zn\n0.998548 0.504394 0.000090 Zn\n0.409165 0.896640 0.976575 H\n0.159253 0.887010 0.095534 H\n0.365265 0.675478 0.055075 H\n0.896640 0.409165 0.476575 H\n0.675478 0.365265 0.555075 H\n0.887010 0.159253 0.595534 H\n0.613982 0.141728 0.903473 H\n0.825003 0.094119 0.944841 H\n0.603111 0.281742 0.024143 H\n0.141728 0.613982 0.403473 H\n0.281742 0.603111 0.524143 H\n0.094119 0.825003 0.444841 H\n0.250141 0.333362 0.250875 H\n0.661498 0.752082 0.248638 H\n0.835392 0.166406 0.250922 H\n0.333362 0.250141 0.750875 H\n0.166406 0.835392 0.750922 H\n0.752082 0.661498 0.748638 H\n0.317596 0.812475 0.086491 C\n0.812475 0.317596 0.586491 C\n0.688132 0.215791 0.913528 C\n0.215791 0.688132 0.413528 C\n0.247882 0.199926 0.249303 C\n0.796055 0.754054 0.247370 C\n0.698337 0.300557 0.253304 C\n0.199926 0.247882 0.749303 C\n0.300557 0.698337 0.753304 C\n0.754054 0.796055 0.747370 C\n0.354028 0.750245 0.250597 N\n0.750245 0.354028 0.750597 N\n0.346799 0.033103 0.337586 O\n0.775996 0.854262 0.334358 O\n0.533225 0.278678 0.340344 O\n0.033103 0.346799 0.837586 O\n0.278678 0.533225 0.840344 O\n0.854262 0.775996 0.834358 O\n0.655156 0.963931 0.659519 O\n0.223610 0.147838 0.661016 O\n0.466896 0.718115 0.666649 O\n0.963931 0.655156 0.159519 O\n0.718115 0.466896 0.166649 O\n0.147838 0.223610 0.161016 O\n",
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"H",
"C",
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"O"
],
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"density": 1.883562851302333,
"density_atomic": 0.10204906108911653,
"volume": 431.16516242688465,
"volume_molar": 5.90122113396128,
"formula_full": "Zn2 H18 C10 N2 O12",
"formula_reduced": "ZnH9C5NO6",
"formula_anonymous": "ABC5D6E9",
"energy": -262.70789342,
"energy_per_atom": -5.970633941363636,
"energy_above_hull": null,
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"total_magnetization": 3.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.729000Z",
"spacegroup": 9
},
{
"id": "mp-1220089",
"created_at": "2022-09-04T14:48:12.550774Z",
"structure_string": "Ni4 Ge3 As9\n1.0\n4.211035 5.880556 0.000000\n-4.211035 5.880556 0.000000\n0.000000 5.842552 5.878090\nNi Ge As\n4 3 9\ndirect\n0.000871 0.500967 0.498301 Ni\n0.500967 0.000871 0.498301 Ni\n0.997126 0.500683 0.002112 Ni\n0.500683 0.997126 0.002112 Ni\n0.655276 0.655276 0.495490 Ge\n0.344316 0.344316 0.504960 Ge\n0.344483 0.344483 0.807278 Ge\n0.654695 0.654695 0.195594 As\n0.808234 0.495927 0.846777 As\n0.194341 0.503582 0.151421 As\n0.495927 0.808234 0.846777 As\n0.503582 0.194341 0.151421 As\n0.153979 0.847320 0.655950 As\n0.847264 0.150934 0.343778 As\n0.150934 0.847264 0.343778 As\n0.847320 0.153979 0.655950 As\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ge",
"As"
],
"chemical_system": "As-Ge-Ni",
"density": 6.428282010226958,
"density_atomic": 0.05495997348534757,
"volume": 291.12095558535214,
"volume_molar": 10.957321079504368,
"formula_full": "Ni4 Ge3 As9",
"formula_reduced": "Ni4(GeAs3)3",
"formula_anonymous": "A3B4C9",
"energy": -81.65906141,
"energy_per_atom": -5.103691338125,
"energy_above_hull": null,
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"spacegroup": 8
},
{
"id": "mp-540438",
"created_at": "2022-09-04T14:48:12.553294Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n7.497131 -0.021570 -0.828697\n0.511727 7.181669 5.587857\n-0.521792 -7.156356 8.155724\nLi Mn P O\n4 4 12 36\ndirect\n0.296105 0.502976 0.368320 Li\n0.296180 0.002978 0.868356 Li\n0.703886 0.497034 0.631684 Li\n0.703836 0.997024 0.131639 Li\n0.172483 0.793496 0.635235 Mn\n0.827512 0.206467 0.364760 Mn\n0.172588 0.293368 0.135232 Mn\n0.827415 0.706631 0.864768 Mn\n0.157943 0.655710 0.113174 P\n0.157983 0.155740 0.613203 P\n0.842066 0.344293 0.886827 P\n0.842008 0.844255 0.386801 P\n0.291454 0.461035 0.684375 P\n0.291455 0.960967 0.184406 P\n0.708542 0.538958 0.315624 P\n0.708556 0.039038 0.815590 P\n0.371028 0.671509 0.899902 P\n0.371077 0.171462 0.399923 P\n0.628973 0.328491 0.100097 P\n0.628913 0.828546 0.600079 P\n0.011238 0.325047 0.971267 O\n0.011188 0.825085 0.471248 O\n0.988774 0.674962 0.028733 O\n0.988796 0.174914 0.528767 O\n0.167681 0.529284 0.197428 O\n0.167725 0.029350 0.697496 O\n0.832323 0.470721 0.802573 O\n0.832275 0.970641 0.302509 O\n0.151839 0.558246 0.620994 O\n0.151838 0.058178 0.121030 O\n0.848152 0.441740 0.379001 O\n0.848168 0.941821 0.878963 O\n0.242371 0.782588 0.840959 O\n0.242412 0.282540 0.340977 O\n0.757628 0.217412 0.159042 O\n0.757573 0.717464 0.659026 O\n0.204364 0.301370 0.702504 O\n0.204361 0.801319 0.202530 O\n0.795643 0.698622 0.297501 O\n0.795657 0.198685 0.797468 O\n0.326936 0.640516 0.036328 O\n0.326970 0.140499 0.536357 O\n0.673072 0.359481 0.963672 O\n0.673014 0.859495 0.463640 O\n0.325916 0.511680 0.831425 O\n0.325928 0.011631 0.331461 O\n0.674079 0.488321 0.168573 O\n0.674078 0.988378 0.668535 O\n0.433743 0.294057 0.090516 O\n0.433681 0.794147 0.590515 O\n0.566258 0.705943 0.909480 O\n0.566307 0.205872 0.409490 O\n0.538079 0.558111 0.369713 O\n0.538113 0.058178 0.869706 O\n0.461918 0.441889 0.630285 O\n0.461900 0.941833 0.130293 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6855694199142777,
"density_atomic": 0.07577781800552051,
"volume": 739.0025402410021,
"volume_molar": 7.947102355944426,
"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -432.90910505,
"energy_per_atom": -7.730519733035714,
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"formation_energy": null,
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"energy_uncorrected": -401.50510505,
"band_gap": 3.7311,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.413000Z",
"spacegroup": 2
},
{
"id": "mp-38695",
"created_at": "2022-09-04T14:48:12.563209Z",
"structure_string": "Li2 Tb2 Se4\n1.0\n-2.859250 2.859250 5.785456\n2.859250 -2.859250 5.785456\n2.859250 2.859250 -5.785456\nLi Tb Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.751927 0.751927 0.000000 Se\n0.501927 0.001927 0.500000 Se\n0.248073 0.248073 0.000000 Se\n0.998073 0.498073 0.500000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Tb",
"Se"
],
"chemical_system": "Li-Se-Tb",
"density": 5.683760680403617,
"density_atomic": 0.04228517585793542,
"volume": 189.19159818271598,
"volume_molar": 14.241730435820948,
"formula_full": "Li2 Tb2 Se4",
"formula_reduced": "LiTbSe2",
"formula_anonymous": "ABC2",
"energy": -42.36586193,
"energy_per_atom": -5.29573274125,
"energy_above_hull": null,
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"band_gap": 1.5368000000000004,
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"total_magnetization": 4.49e-05,
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"updated_at": "2021-11-28T01:38:35.914000Z",
"spacegroup": 141
},
{
"id": "mp-1184467",
"created_at": "2022-09-04T14:48:13.263296Z",
"structure_string": "Eu1 Pu1 Rh2\n1.0\n0.000000 3.449525 3.449525\n3.449525 0.000000 3.449525\n3.449525 3.449525 0.000000\nEu Pu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
"Eu",
"Pu",
"Rh"
],
"chemical_system": "Eu-Pu-Rh",
"density": 12.172375829093573,
"density_atomic": 0.048725028890701946,
"volume": 82.09333254522315,
"volume_molar": 12.35944010112057,
"formula_full": "Eu1 Pu1 Rh2",
"formula_reduced": "EuPuRh2",
"formula_anonymous": "ABC2",
"energy": -39.00185212,
"energy_per_atom": -9.75046303,
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"energy_uncorrected": -39.00185212,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:41.082000Z",
"spacegroup": 225
},
{
"id": "mp-761143",
"created_at": "2022-09-04T14:48:12.547091Z",
"structure_string": "K3 Li3 Sb3 P6 O24\n1.0\n-5.039974 0.000000 0.000000\n-0.021895 -8.605709 0.000000\n2.516818 4.101830 12.310164\nK Li Sb P O\n3 3 3 6 24\ndirect\n0.179204 0.792316 0.348984 K\n0.506471 0.502523 0.002247 K\n0.814645 0.163985 0.659651 K\n0.028119 0.743433 0.085935 Li\n0.972194 0.259386 0.905177 Li\n0.703123 0.054926 0.405213 Li\n0.335221 0.665528 0.669461 Sb\n0.663115 0.346303 0.323259 Sb\n0.999437 0.003276 0.002597 Sb\n0.089424 0.413395 0.161502 P\n0.251394 0.276450 0.492989 P\n0.410129 0.064472 0.829653 P\n0.583331 0.920602 0.176784 P\n0.754285 0.734381 0.514411 P\n0.911921 0.593338 0.824924 P\n0.067415 0.728464 0.926661 O\n0.050561 0.568015 0.724010 O\n0.054717 0.684182 0.543313 O\n0.298148 0.108841 0.938478 O\n0.267133 0.888534 0.758210 O\n0.098191 0.566539 0.128568 O\n0.298990 0.132077 0.534739 O\n0.326823 0.193709 0.776785 O\n0.400925 0.440440 0.580056 O\n0.382372 0.241449 0.389700 O\n0.274283 0.940658 0.142070 O\n0.616417 0.650055 0.794870 O\n0.383464 0.352660 0.183866 O\n0.723337 0.054009 0.853915 O\n0.621781 0.765142 0.617275 O\n0.590761 0.590847 0.419948 O\n0.633215 0.801952 0.242332 O\n0.757384 0.888748 0.482702 O\n0.893270 0.434894 0.851214 O\n0.727195 0.091488 0.256183 O\n0.707482 0.862725 0.073115 O\n0.940438 0.297620 0.463160 O\n0.975121 0.449730 0.268110 O\n0.916467 0.277599 0.063735 O\n",
"nsites": 39,
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"elements": [
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"P",
"O"
],
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"volume": 533.9231988165137,
"volume_molar": 8.244514508467976,
"formula_full": "K3 Li3 Sb3 P6 O24",
"formula_reduced": "KLiSb(PO4)2",
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"energy": -268.10542058,
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},
{
"id": "mp-1184522",
"created_at": "2022-09-04T14:48:12.583947Z",
"structure_string": "Gd1 Lu1 Cu2\n1.0\n0.000000 3.445046 3.445046\n3.445046 0.000000 3.445046\n3.445046 3.445046 0.000000\nGd Lu Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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"volume": 81.77396786863792,
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"formula_full": "Gd1 Lu1 Cu2",
"formula_reduced": "GdLuCu2",
"formula_anonymous": "ABC2",
"energy": -27.78034669,
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"energy_uncorrected": -27.78034669,
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"updated_at": "2021-11-28T01:38:40.805000Z",
"spacegroup": 225
},
{
"id": "mp-1245034",
"created_at": "2022-09-04T14:48:12.584683Z",
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}