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{
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"results": [
{
"id": "mp-21526",
"created_at": "2022-09-04T14:48:19.504357Z",
"structure_string": "K16 Pb16\n1.0\n-5.864609 5.864609 9.639350\n5.864609 -5.864609 9.639350\n5.864609 5.864609 -9.639350\nK Pb\n16 16\ndirect\n0.625000 0.244063 0.119063 K\n0.994063 0.375000 0.119063 K\n0.255937 0.875000 0.880937 K\n0.125000 0.505937 0.880937 K\n0.125000 0.005937 0.380937 K\n0.755937 0.875000 0.380937 K\n0.494063 0.375000 0.619063 K\n0.625000 0.744063 0.619063 K\n0.622182 0.122182 0.744365 K\n0.872182 0.627818 0.000000 K\n0.627818 0.872182 0.000000 K\n0.377818 0.877818 0.255635 K\n0.127818 0.127818 0.755635 K\n0.877818 0.622182 0.500000 K\n0.122182 0.377818 0.500000 K\n0.372182 0.372182 0.244365 K\n0.071635 0.752842 0.441951 Pb\n0.870316 0.189109 0.441951 Pb\n0.747158 0.428365 0.558049 Pb\n0.178365 0.120316 0.181207 Pb\n0.939109 0.997158 0.818793 Pb\n0.502842 0.560891 0.181207 Pb\n0.379684 0.321635 0.818793 Pb\n0.310891 0.629684 0.558049 Pb\n0.678365 0.497158 0.058049 Pb\n0.879684 0.060891 0.058049 Pb\n0.002842 0.821635 0.941951 Pb\n0.571635 0.129684 0.318793 Pb\n0.810891 0.252842 0.681207 Pb\n0.247158 0.689109 0.318793 Pb\n0.370316 0.928365 0.681207 Pb\n0.439109 0.620316 0.941951 Pb\n",
"nsites": 32,
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],
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"density": 4.934516760612845,
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"volume": 1326.1292856936118,
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"formula_full": "K16 Pb16",
"formula_reduced": "KPb",
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"updated_at": "2021-11-28T01:38:48.861000Z",
"spacegroup": 142
},
{
"id": "mp-1102795",
"created_at": "2022-09-04T14:48:19.519005Z",
"structure_string": "Er4 Zn4 Pt4\n1.0\n4.125750 0.000000 0.000000\n0.000000 6.926600 0.000000\n0.000000 0.000000 8.174355\nEr Zn Pt\n4 4 4\ndirect\n0.250000 0.042639 0.315882 Er\n0.250000 0.542639 0.184118 Er\n0.750000 0.957361 0.684118 Er\n0.750000 0.457361 0.815882 Er\n0.250000 0.636628 0.562873 Zn\n0.250000 0.136628 0.937127 Zn\n0.750000 0.363372 0.437127 Zn\n0.750000 0.863372 0.062873 Zn\n0.250000 0.251181 0.622721 Pt\n0.250000 0.751181 0.877279 Pt\n0.750000 0.748819 0.377279 Pt\n0.750000 0.248819 0.122721 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Zn",
"Pt"
],
"chemical_system": "Er-Pt-Zn",
"density": 12.162549650079,
"density_atomic": 0.05136942856041088,
"volume": 233.60197565538226,
"volume_molar": 11.72319982675671,
"formula_full": "Er4 Zn4 Pt4",
"formula_reduced": "ErZnPt",
"formula_anonymous": "ABC",
"energy": -59.4603472,
"energy_per_atom": -4.955028933333334,
"energy_above_hull": null,
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"energy_uncorrected": -59.4603472,
"band_gap": 0.0,
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"total_magnetization": 8.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.644000Z",
"spacegroup": 62
},
{
"id": "mp-974335",
"created_at": "2022-09-04T14:48:19.520815Z",
"structure_string": "Ru1 Rh3\n1.0\n3.842328 0.000000 0.000000\n0.000000 3.842328 0.000000\n0.000000 0.000000 3.842328\nRu Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ru",
"Rh"
],
"chemical_system": "Rh-Ru",
"density": 11.995640381280094,
"density_atomic": 0.07051421645893478,
"volume": 56.72614971662448,
"volume_molar": 8.540321459158667,
"formula_full": "Ru1 Rh3",
"formula_reduced": "RuRh3",
"formula_anonymous": "AB3",
"energy": -31.14835445,
"energy_per_atom": -7.7870886125,
"energy_above_hull": null,
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"energy_uncorrected": -31.14835445,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.603000Z",
"spacegroup": 221
},
{
"id": "mp-1212686",
"created_at": "2022-09-04T14:48:19.527757Z",
"structure_string": "Ga12 O20\n1.0\n6.052041 0.000000 0.000000\n0.000000 8.046011 0.000000\n0.000000 0.000000 8.702219\nGa O\n12 20\ndirect\n0.250000 0.312249 0.205087 Ga\n0.750000 0.687751 0.794913 Ga\n0.750000 0.812249 0.294913 Ga\n0.250000 0.187751 0.705087 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.250000 0.695698 0.198518 Ga\n0.750000 0.304302 0.801482 Ga\n0.750000 0.195698 0.301482 Ga\n0.250000 0.804302 0.698518 Ga\n0.001027 0.324413 0.332148 O\n0.998973 0.675587 0.667852 O\n0.998973 0.824413 0.167852 O\n0.501027 0.675587 0.667852 O\n0.001027 0.175587 0.832148 O\n0.498973 0.324413 0.332148 O\n0.498973 0.175587 0.832148 O\n0.501027 0.824413 0.167852 O\n0.250000 0.113682 0.101818 O\n0.750000 0.886318 0.898182 O\n0.750000 0.613682 0.398182 O\n0.250000 0.386318 0.601818 O\n0.250000 0.618696 0.401471 O\n0.750000 0.381304 0.598529 O\n0.750000 0.118696 0.098529 O\n0.250000 0.881304 0.901471 O\n0.250000 0.501266 0.080504 O\n0.750000 0.498734 0.919496 O\n0.750000 0.001266 0.419496 O\n0.250000 0.998734 0.580504 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ga",
"O"
],
"chemical_system": "Ga-O",
"density": 4.5325627389216505,
"density_atomic": 0.07551574065208255,
"volume": 423.75271332411296,
"volume_molar": 7.974682772092924,
"formula_full": "Ga12 O20",
"formula_reduced": "Ga3O5",
"formula_anonymous": "A3B5",
"energy": -199.53331994,
"energy_per_atom": -6.235416248125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:58.613000Z",
"spacegroup": 62
},
{
"id": "mp-1235376",
"created_at": "2022-09-04T14:48:19.588666Z",
"structure_string": "Li1 La2 Fe2 Te2 O12\n1.0\n-2.605944 -4.533138 0.000111\n-5.197161 -0.008519 -0.007304\n-0.015792 0.010911 -10.810146\nLi La Fe Te O\n1 2 2 2 12\ndirect\n0.000701 0.999136 0.250003 Li\n0.001816 0.998374 0.510835 La\n0.001686 0.998751 0.989149 La\n0.333689 0.331881 0.750032 Fe\n0.669914 0.663605 0.250016 Fe\n0.667305 0.666055 0.749962 Te\n0.332730 0.332468 0.250023 Te\n0.996913 0.379699 0.648177 O\n0.626707 0.998938 0.649104 O\n0.380069 0.624823 0.648185 O\n0.647407 0.024750 0.147884 O\n0.318425 0.649937 0.146679 O\n0.028059 0.323544 0.147080 O\n0.029609 0.648260 0.352779 O\n0.320561 0.029001 0.353832 O\n0.647149 0.326977 0.351676 O\n0.378128 0.996985 0.851287 O\n0.622799 0.379737 0.852236 O\n0.996332 0.627076 0.851061 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Li",
"La",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-La-Li-O-Te",
"density": 5.505763697186098,
"density_atomic": 0.0746736906255196,
"volume": 254.44035028726415,
"volume_molar": 8.064608444492691,
"formula_full": "Li1 La2 Fe2 Te2 O12",
"formula_reduced": "LiLa2Fe2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -138.26382175,
"energy_per_atom": -7.27704325,
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"energy_uncorrected": -125.50782175,
"band_gap": 0.7869000000000002,
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"updated_at": "2021-11-28T01:38:50.468000Z",
"spacegroup": 149
},
{
"id": "mp-743972",
"created_at": "2022-09-04T14:48:19.525717Z",
"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 55,
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"elements": [
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"Fe",
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"H",
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],
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"density": 3.341927044775775,
"density_atomic": 0.07891748325950725,
"volume": 696.9304864822094,
"volume_molar": 7.630933617329349,
"formula_full": "K2 Na1 Nb2 Fe7 Si8 H4 O31",
"formula_reduced": "K2NaNb2Fe7Si8H4O31",
"formula_anonymous": "AB2C2D4E7F8G31",
"energy": -431.88874126,
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"updated_at": "2021-11-28T01:39:08.478000Z",
"spacegroup": 2
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{
"id": "mp-1427",
"created_at": "2022-09-04T14:48:19.531494Z",
"structure_string": "Lu16 O24\n1.0\n-5.182375 5.182375 5.182375\n5.182375 -5.182375 5.182375\n5.182375 5.182375 -5.182375\nLu O\n16 24\ndirect\n0.716511 0.466511 0.250000 Lu\n0.750000 0.783489 0.033489 Lu\n0.033489 0.750000 0.783489 Lu\n0.250000 0.716511 0.466511 Lu\n0.466511 0.250000 0.716511 Lu\n0.783489 0.033489 0.750000 Lu\n0.283489 0.533489 0.750000 Lu\n0.250000 0.216511 0.966511 Lu\n0.966511 0.250000 0.216511 Lu\n0.750000 0.283489 0.533489 Lu\n0.533489 0.750000 0.283489 Lu\n0.216511 0.966511 0.250000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.488853 0.761204 0.032616 O\n0.271412 0.738796 0.227649 O\n0.011147 0.043763 0.272351 O\n0.456237 0.467384 0.228588 O\n0.467384 0.228588 0.456237 O\n0.032616 0.488853 0.761204 O\n0.738796 0.227649 0.271412 O\n0.272351 0.011147 0.043763 O\n0.761204 0.032616 0.488853 O\n0.227649 0.271412 0.738796 O\n0.043763 0.272351 0.011147 O\n0.228588 0.456237 0.467384 O\n0.511147 0.238796 0.967384 O\n0.728588 0.261204 0.772351 O\n0.988853 0.956237 0.727649 O\n0.543763 0.532616 0.771412 O\n0.771412 0.543763 0.532616 O\n0.956237 0.727649 0.988853 O\n0.772351 0.728588 0.261204 O\n0.238796 0.967384 0.511147 O\n0.727649 0.988853 0.956237 O\n0.261204 0.772351 0.728588 O\n0.967384 0.511147 0.238796 O\n0.532616 0.771412 0.543763 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Lu-O",
"density": 9.495146486828867,
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"volume": 556.732402074836,
"volume_molar": 8.381802227368945,
"formula_full": "Lu16 O24",
"formula_reduced": "Lu2O3",
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"energy": -356.04940621,
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"updated_at": "2021-11-28T01:38:52.612000Z",
"spacegroup": 206
},
{
"id": "mp-1219139",
"created_at": "2022-09-04T14:48:19.532738Z",
"structure_string": "Sm1 Er3 Fe34\n1.0\n0.000000 0.000000 -8.263686\n-8.433022 0.000000 0.000000\n-4.216511 7.300065 0.000000\nSm Er Fe\n1 3 34\ndirect\n0.250000 0.666724 0.666551 Sm\n0.750000 0.333300 0.333400 Er\n0.750000 0.999942 0.000117 Er\n0.250000 0.999920 0.000161 Er\n0.608608 0.666690 0.666620 Fe\n0.392434 0.333321 0.333358 Fe\n0.107566 0.333321 0.333358 Fe\n0.891392 0.666690 0.666620 Fe\n0.488720 0.834903 0.834874 Fe\n0.488767 0.834930 0.330139 Fe\n0.488720 0.330223 0.834874 Fe\n0.512822 0.165998 0.165998 Fe\n0.512894 0.165984 0.668031 Fe\n0.512822 0.668004 0.165998 Fe\n0.987178 0.165998 0.165998 Fe\n0.987106 0.165984 0.668031 Fe\n0.987178 0.668004 0.165998 Fe\n0.011280 0.834903 0.834874 Fe\n0.011233 0.834930 0.330139 Fe\n0.011280 0.330223 0.834874 Fe\n0.500879 0.499331 0.499300 Fe\n0.500864 0.499317 0.001367 Fe\n0.500879 0.001369 0.499300 Fe\n0.999121 0.499331 0.499300 Fe\n0.999136 0.499317 0.001367 Fe\n0.999121 0.001369 0.499300 Fe\n0.750000 0.670372 0.363398 Fe\n0.750000 0.363400 0.966251 Fe\n0.750000 0.966212 0.670359 Fe\n0.750000 0.363429 0.670359 Fe\n0.750000 0.966230 0.363398 Fe\n0.750000 0.670349 0.966251 Fe\n0.250000 0.328542 0.635425 Fe\n0.250000 0.635433 0.036022 Fe\n0.250000 0.035922 0.328571 Fe\n0.250000 0.635507 0.328571 Fe\n0.250000 0.036033 0.635425 Fe\n0.250000 0.328545 0.036022 Fe\n",
"nsites": 38,
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"elements": [
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],
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"density": 8.326320920038293,
"density_atomic": 0.07469642718369063,
"volume": 508.7258043353511,
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"formula_full": "Sm1 Er3 Fe34",
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"spacegroup": 187
},
{
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{
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}