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{
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"results": [
{
"id": "mp-639135",
"created_at": "2022-09-04T14:47:18.038467Z",
"structure_string": "Pr12 Ru4 Cl12\n1.0\n4.107338 0.000000 0.000000\n0.000000 12.458868 0.000000\n0.000000 0.000000 14.516433\nPr Ru Cl\n12 4 12\ndirect\n0.250000 0.836959 0.089510 Pr\n0.250000 0.415924 0.854799 Pr\n0.250000 0.084076 0.354799 Pr\n0.750000 0.915924 0.645201 Pr\n0.750000 0.163041 0.910490 Pr\n0.750000 0.829330 0.400533 Pr\n0.750000 0.584076 0.145201 Pr\n0.250000 0.663041 0.589510 Pr\n0.250000 0.170670 0.599467 Pr\n0.750000 0.336959 0.410490 Pr\n0.750000 0.670670 0.900533 Pr\n0.250000 0.329330 0.099467 Pr\n0.250000 0.903832 0.515656 Ru\n0.750000 0.403832 0.984344 Ru\n0.250000 0.596168 0.015656 Ru\n0.750000 0.096168 0.484344 Ru\n0.750000 0.898699 0.955777 Cl\n0.250000 0.101301 0.044223 Cl\n0.250000 0.398699 0.544223 Cl\n0.750000 0.942524 0.213269 Cl\n0.750000 0.601301 0.455777 Cl\n0.750000 0.223177 0.235276 Cl\n0.250000 0.057476 0.786731 Cl\n0.250000 0.723177 0.264724 Cl\n0.750000 0.276823 0.735276 Cl\n0.750000 0.557476 0.713269 Cl\n0.250000 0.442524 0.286731 Cl\n0.250000 0.776823 0.764724 Cl\n",
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"density": 5.634500627598118,
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"volume": 742.8462609402367,
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"formula_full": "Pr12 Ru4 Cl12",
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"formula_anonymous": "AB3C3",
"energy": -163.32586082999998,
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},
{
"id": "mp-558475",
"created_at": "2022-09-04T14:47:29.505456Z",
"structure_string": "K16 Nb8 S40 O4\n1.0\n7.682153 0.000000 0.000000\n0.000000 12.936570 0.000000\n0.000000 0.000000 18.152515\nK Nb S O\n16 8 40 4\ndirect\n0.789062 0.939991 0.835163 K\n0.856467 0.902403 0.535558 K\n0.210938 0.439991 0.835163 K\n0.856467 0.597597 0.035558 K\n0.210938 0.060009 0.335163 K\n0.143533 0.402403 0.535558 K\n0.813879 0.240153 0.200230 K\n0.143533 0.097597 0.035558 K\n0.667587 0.235127 0.968269 K\n0.186121 0.759847 0.700230 K\n0.789062 0.560009 0.335163 K\n0.813879 0.259847 0.700230 K\n0.667587 0.264873 0.468269 K\n0.186121 0.740153 0.200230 K\n0.332413 0.764873 0.468269 K\n0.332413 0.735127 0.968269 K\n0.742494 0.963065 0.104580 Nb\n0.257506 0.036935 0.604580 Nb\n0.214465 0.398406 0.294180 Nb\n0.742494 0.536935 0.604580 Nb\n0.214465 0.101594 0.794180 Nb\n0.785535 0.898406 0.294180 Nb\n0.257506 0.463065 0.104580 Nb\n0.785535 0.601594 0.794180 Nb\n0.026365 0.350826 0.049271 S\n0.752381 0.772092 0.190280 S\n0.250327 0.930313 0.852559 S\n0.537541 0.489274 0.705909 S\n0.576652 0.436178 0.116407 S\n0.266433 0.340331 0.996643 S\n0.462459 0.510726 0.205909 S\n0.752381 0.727908 0.690280 S\n0.030429 0.495596 0.202379 S\n0.973635 0.850826 0.049271 S\n0.462459 0.989274 0.705909 S\n0.993017 0.173403 0.859662 S\n0.247619 0.272092 0.190280 S\n0.576652 0.063822 0.616407 S\n0.425569 0.242053 0.775910 S\n0.590077 0.543837 0.897765 S\n0.030429 0.004404 0.702379 S\n0.969571 0.995596 0.202379 S\n0.247619 0.227908 0.690280 S\n0.006983 0.826597 0.359662 S\n0.423348 0.563822 0.616407 S\n0.026365 0.149174 0.549271 S\n0.993017 0.326597 0.359662 S\n0.006983 0.673403 0.859662 S\n0.425569 0.257947 0.275910 S\n0.749673 0.430313 0.852559 S\n0.973635 0.649174 0.549271 S\n0.423348 0.936178 0.116407 S\n0.969571 0.504404 0.702379 S\n0.574431 0.757947 0.275910 S\n0.733567 0.840331 0.996643 S\n0.537541 0.010726 0.205909 S\n0.266433 0.159669 0.496643 S\n0.409923 0.456163 0.397765 S\n0.574431 0.742053 0.775910 S\n0.590077 0.956163 0.397765 S\n0.409923 0.043837 0.897765 S\n0.250327 0.569687 0.352559 S\n0.749673 0.069687 0.352559 S\n0.733567 0.659669 0.496643 S\n0.771948 0.416153 0.557284 O\n0.771948 0.083847 0.057284 O\n0.228052 0.916153 0.557284 O\n0.228052 0.583847 0.057284 O\n",
"nsites": 68,
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"elements": [
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"S",
"O"
],
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"density": 2.4994671921167018,
"density_atomic": 0.03769380791796612,
"volume": 1804.0098296248,
"volume_molar": 15.976472244741416,
"formula_full": "K16 Nb8 S40 O4",
"formula_reduced": "K4Nb2S10O",
"formula_anonymous": "AB2C4D10",
"energy": -377.02885825,
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"updated_at": "2021-11-28T01:38:11.194000Z",
"spacegroup": 29
},
{
"id": "mp-1038988",
"created_at": "2022-09-04T14:42:05.043655Z",
"structure_string": "Ce3 Mg1\n1.0\n3.254025 0.000000 0.000000\n0.000000 5.491523 0.000000\n0.000000 0.000000 5.938444\nCe Mg\n3 1\ndirect\n0.000000 0.000000 0.999594 Ce\n0.500000 0.000000 0.489627 Ce\n0.500000 0.500000 0.846316 Ce\n0.000000 0.500000 0.331129 Mg\n",
"nsites": 4,
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"density": 6.957992667634934,
"density_atomic": 0.03769412217259382,
"volume": 106.1173405679751,
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"formula_full": "Ce3 Mg1",
"formula_reduced": "Ce3Mg",
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"updated_at": "2021-11-28T01:35:32.825000Z",
"spacegroup": 25
},
{
"id": "mp-31484",
"created_at": "2022-09-04T14:44:59.716651Z",
"structure_string": "K8 Ga2 Au16\n1.0\n2.958745 10.616187 0.000000\n-2.958745 10.616187 0.000000\n0.000000 1.490296 10.978901\nK Ga Au\n8 2 16\ndirect\n0.484408 0.484408 0.836912 K\n0.515592 0.515592 0.163088 K\n0.284990 0.284990 0.898634 K\n0.715010 0.715010 0.101366 K\n0.223456 0.223456 0.594752 K\n0.776544 0.776544 0.405248 K\n0.046044 0.046044 0.656091 K\n0.953956 0.953956 0.343909 K\n0.672993 0.672993 0.765625 Ga\n0.327007 0.327007 0.234375 Ga\n0.790351 0.790351 0.732661 Au\n0.209649 0.209649 0.267339 Au\n0.623952 0.623952 0.574412 Au\n0.376048 0.376048 0.425588 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.099075 0.099075 0.148834 Au\n0.900925 0.900925 0.851166 Au\n0.852467 0.353043 0.368108 Au\n0.646957 0.147533 0.631892 Au\n0.147533 0.646957 0.631892 Au\n0.353043 0.852467 0.368108 Au\n0.114867 0.649229 0.080185 Au\n0.350771 0.885133 0.919815 Au\n0.885133 0.350771 0.919815 Au\n0.649229 0.114867 0.080185 Au\n",
"nsites": 26,
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"elements": [
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],
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"density": 8.676258141795483,
"density_atomic": 0.03769713861280752,
"volume": 689.7075204314461,
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"formula_full": "K8 Ga2 Au16",
"formula_reduced": "K4GaAu8",
"formula_anonymous": "AB4C8",
"energy": -76.14981078,
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"updated_at": "2021-11-28T01:36:52.936000Z",
"spacegroup": 12
},
{
"id": "mp-1223522",
"created_at": "2022-09-04T14:45:28.383094Z",
"structure_string": "K2 Fe2 Se2 S2\n1.0\n5.847838 3.591243 0.000000\n-5.847838 3.591243 0.000000\n0.000000 2.133097 5.052540\nK Fe Se S\n2 2 2 2\ndirect\n0.358072 0.641928 0.500000 K\n0.638718 0.361282 0.000000 K\n0.003281 0.996719 0.500000 Fe\n0.005541 0.994459 0.000000 Fe\n0.088636 0.311070 0.147076 Se\n0.688930 0.911364 0.852924 Se\n0.927838 0.711015 0.343155 S\n0.288985 0.072162 0.656845 S\n",
"nsites": 8,
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"elements": [
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"Fe",
"Se",
"S"
],
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"density": 3.2232915968326017,
"density_atomic": 0.037697287812462725,
"volume": 212.21685867159917,
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"formula_full": "K2 Fe2 Se2 S2",
"formula_reduced": "KFeSeS",
"formula_anonymous": "ABCD",
"energy": -41.953106180000006,
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"spacegroup": 5
},
{
"id": "mp-1180460",
"created_at": "2022-09-04T14:39:34.115983Z",
"structure_string": "Mo3 C8 Se13 N2\n1.0\n9.622523 5.387933 0.000000\n-9.622523 5.387933 0.000000\n0.000000 0.851042 6.651460\nMo C Se N\n3 8 13 2\ndirect\n0.997656 0.141951 0.534503 Mo\n0.843411 0.843411 0.562000 Mo\n0.141951 0.997656 0.534503 Mo\n0.363801 0.734614 0.865304 C\n0.734614 0.363801 0.865304 C\n0.224099 0.603671 0.968871 C\n0.357149 0.609368 0.041283 C\n0.465371 0.689829 0.872000 C\n0.603671 0.224099 0.968871 C\n0.689829 0.465371 0.872000 C\n0.609368 0.357149 0.041283 C\n0.716444 0.987829 0.605844 Se\n0.987829 0.716444 0.605844 Se\n0.277304 0.277304 0.550731 Se\n0.820109 0.999718 0.287435 Se\n0.999718 0.820109 0.287435 Se\n0.190646 0.190646 0.251778 Se\n0.004788 0.375836 0.399385 Se\n0.619978 0.619978 0.450910 Se\n0.375836 0.004788 0.399385 Se\n0.995831 0.336288 0.736457 Se\n0.614932 0.614932 0.798299 Se\n0.336288 0.995831 0.736457 Se\n0.985374 0.985374 0.837437 Se\n0.323555 0.720449 0.087393 N\n0.720449 0.323555 0.087393 N\n",
"nsites": 26,
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"volume": 689.6966614458624,
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"formula_full": "Mo3 C8 Se13 N2",
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},
{
"id": "mp-1189633",
"created_at": "2022-09-04T14:48:10.191046Z",
"structure_string": "Sb8 S12\n1.0\n3.877402 0.000000 0.000000\n0.000000 11.214265 0.000000\n0.000000 0.000000 12.201114\nSb S\n8 12\ndirect\n0.500000 0.174301 0.285223 Sb\n0.000000 0.674301 0.714777 Sb\n0.000000 0.466334 0.395577 Sb\n0.500000 0.966334 0.604423 Sb\n0.000000 0.830639 0.219325 Sb\n0.500000 0.330639 0.780675 Sb\n0.500000 0.532307 0.114879 Sb\n0.000000 0.032307 0.885121 Sb\n0.000000 0.055835 0.372113 S\n0.500000 0.555835 0.627887 S\n0.500000 0.309834 0.452532 S\n0.000000 0.809834 0.547468 S\n0.000000 0.372671 0.210419 S\n0.500000 0.872671 0.789581 S\n0.500000 0.940827 0.126013 S\n0.000000 0.440827 0.873987 S\n0.000000 0.685352 0.056748 S\n0.500000 0.185352 0.943252 S\n0.500000 0.622940 0.300716 S\n0.000000 0.122940 0.699284 S\n",
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"volume": 530.531444368149,
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"formula_full": "Sb8 S12",
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"updated_at": "2021-11-28T01:38:24.402000Z",
"spacegroup": 31
},
{
"id": "mp-574085",
"created_at": "2022-09-04T14:41:24.468055Z",
"structure_string": "Dy5 Sn13\n1.0\n-2.197197 2.237944 24.275871\n2.197197 -2.237944 24.275871\n2.197197 2.237944 -24.275871\nDy Sn\n5 13\ndirect\n0.671246 0.671246 0.000000 Dy\n0.396748 0.896748 0.500000 Dy\n0.328754 0.328754 0.000000 Dy\n0.603252 0.103252 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.279687 0.779687 0.500000 Sn\n0.157385 0.157385 0.000000 Sn\n0.884734 0.384734 0.500000 Sn\n0.780413 0.280413 0.500000 Sn\n0.115266 0.615266 0.500000 Sn\n0.053128 0.053128 0.000000 Sn\n0.219587 0.719587 0.500000 Sn\n0.720313 0.220313 0.500000 Sn\n0.447592 0.447592 0.000000 Sn\n0.552408 0.552408 0.000000 Sn\n0.842615 0.842615 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.946872 0.946872 0.000000 Sn\n",
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"volume": 477.4776246903817,
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"formula_full": "Dy5 Sn13",
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{
"id": "mp-1415",
"created_at": "2022-09-04T14:45:40.359711Z",
"structure_string": "Ca1 Se1\n1.0\n0.000000 2.982329 2.982329\n2.982329 0.000000 2.982329\n2.982329 2.982329 0.000000\nCa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Se\n",
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},
{
"id": "mp-1206347",
"created_at": "2022-09-04T14:41:18.276803Z",
"structure_string": "La4 Co2 Sn5\n1.0\n2.321411 7.167546 0.000000\n-2.321411 7.167546 0.000000\n0.000000 6.900960 8.768095\nLa Co Sn\n4 2 5\ndirect\n0.937450 0.937450 0.722293 La\n0.062550 0.062550 0.277707 La\n0.331500 0.331500 0.284211 La\n0.668500 0.668500 0.715789 La\n0.772835 0.772835 0.140660 Co\n0.227165 0.227165 0.859340 Co\n0.653616 0.653616 0.022132 Sn\n0.346384 0.346384 0.977868 Sn\n0.626671 0.626671 0.442032 Sn\n0.373329 0.373329 0.557968 Sn\n0.000000 0.000000 0.000000 Sn\n",
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"elements": [
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"volume": 291.7815111300158,
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"formula_full": "La4 Co2 Sn5",
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"formation_energy_per_atom": null,
"energy_uncorrected": -60.80917629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6574707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.337000Z",
"spacegroup": 12
},
{
"id": "mp-1103978",
"created_at": "2022-09-04T14:48:07.821947Z",
"structure_string": "Tb10 Ir4\n1.0\n0.000000 6.523912 0.000000\n-0.006246 0.000000 7.204962\n7.901150 -3.261956 -0.929223\nTb Ir\n10 4\ndirect\n0.971234 0.917696 0.182622 Tb\n0.788612 0.582304 0.817378 Tb\n0.028766 0.082304 0.817378 Tb\n0.211388 0.417696 0.182622 Tb\n0.653714 0.818112 0.440885 Tb\n0.212829 0.681888 0.559115 Tb\n0.346286 0.181888 0.559115 Tb\n0.787171 0.318112 0.440885 Tb\n0.428557 0.750000 0.000000 Tb\n0.571443 0.250000 0.000000 Tb\n0.825835 0.573000 0.220369 Ir\n0.605466 0.927000 0.779631 Ir\n0.174165 0.427000 0.779631 Ir\n0.394534 0.073000 0.220369 Ir\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tb",
"Ir"
],
"chemical_system": "Ir-Tb",
"density": 10.544584213272753,
"density_atomic": 0.03770007549395811,
"volume": 371.35204151630063,
"volume_molar": 15.973816182318044,
"formula_full": "Tb10 Ir4",
"formula_reduced": "Tb5Ir2",
"formula_anonymous": "A2B5",
"energy": -90.672686,
"energy_per_atom": -6.476620428571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.672686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.996000Z",
"spacegroup": 15
},
{
"id": "mp-1206553",
"created_at": "2022-09-04T14:47:28.247420Z",
"structure_string": "Rb2 Li1 Ru1 Cl6\n1.0\n3.556626 -6.160257 0.000000\n3.556626 6.160257 0.000000\n0.000000 0.000000 6.053254\nRb Li Ru Cl\n2 1 1 6\ndirect\n0.333333 0.666667 0.246756 Rb\n0.666667 0.333333 0.753244 Rb\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Ru\n0.842522 0.157478 0.269010 Cl\n0.157478 0.842522 0.730990 Cl\n0.842522 0.685043 0.269010 Cl\n0.157478 0.314957 0.730990 Cl\n0.314957 0.157478 0.269010 Cl\n0.685043 0.842522 0.730990 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ru",
"Cl"
],
"chemical_system": "Cl-Li-Rb-Ru",
"density": 3.0779539242190195,
"density_atomic": 0.037700236687463175,
"volume": 265.25032410009766,
"volume_molar": 15.973747883664084,
"formula_full": "Rb2 Li1 Ru1 Cl6",
"formula_reduced": "Rb2LiRuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.70371169,
"energy_per_atom": -4.170371169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.01971169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9960425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.974000Z",
"spacegroup": 164
}
]
}