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{
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"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
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{
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"created_at": "2022-09-04T14:48:31.736557Z",
"structure_string": "Mg4 Cu2 W2 O12\n1.0\n5.175746 0.000000 0.000000\n0.000000 5.001219 0.000000\n0.000000 4.851618 8.527565\nMg Cu W O\n4 2 2 12\ndirect\n0.051994 0.294410 0.732203 Mg\n0.551994 0.705590 0.767797 Mg\n0.948006 0.705590 0.267797 Mg\n0.448006 0.294410 0.232203 Mg\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.289708 0.700777 0.608877 O\n0.789708 0.299223 0.891123 O\n0.710292 0.299223 0.391123 O\n0.210292 0.700777 0.108877 O\n0.200873 0.361301 0.447653 O\n0.700873 0.638699 0.052347 O\n0.799127 0.638699 0.552347 O\n0.299127 0.361301 0.947653 O\n0.392559 0.038479 0.802759 O\n0.892559 0.961521 0.697241 O\n0.107441 0.038479 0.302759 O\n0.607441 0.961521 0.197241 O\n",
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"formula_full": "Mg4 Cu2 W2 O12",
"formula_reduced": "Mg2CuWO6",
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{
"id": "mp-1086677",
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"structure_string": "Na2 Sn1 O6\n1.0\n4.222196 -3.235848 0.000000\n4.222196 3.235848 0.000000\n1.742275 0.000000 5.026145\nNa Sn O\n2 1 6\ndirect\n0.678338 0.678338 0.678338 Na\n0.321662 0.321662 0.321662 Na\n0.000000 0.000000 0.000000 Sn\n0.219966 0.912123 0.642081 O\n0.912123 0.642081 0.219966 O\n0.642081 0.219966 0.912123 O\n0.780034 0.087877 0.357919 O\n0.087877 0.357919 0.780034 O\n0.357919 0.780034 0.087877 O\n",
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"volume": 137.33825090665465,
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"formula_full": "Na2 Sn1 O6",
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"formula_anonymous": "AB2C6",
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{
"id": "mp-1221647",
"created_at": "2022-09-04T14:39:07.137195Z",
"structure_string": "Mn1 Cr1\n1.0\n1.414325 -2.017123 0.000000\n1.414325 2.017123 0.000000\n0.000000 0.000000 3.984864\nMn Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n",
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"elements": [
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"density": 7.80980876609525,
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"volume": 22.736577891234298,
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"formula_full": "Mn1 Cr1",
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"energy": -18.68134768,
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"updated_at": "2021-11-28T01:34:41.586000Z",
"spacegroup": 65
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{
"id": "mp-1276017",
"created_at": "2022-09-04T14:48:31.270684Z",
"structure_string": "Sr4 Y4 Co4 O16\n1.0\n-3.754474 3.761174 0.003377\n-1.879605 1.883055 6.245512\n7.707212 7.714998 0.003233\nSr Y Co O\n4 4 4 16\ndirect\n0.856018 0.291797 0.254897 Sr\n0.360839 0.291372 0.495825 Sr\n0.851746 0.294061 0.750404 Sr\n0.346095 0.294083 0.999217 Sr\n0.657672 0.718618 0.512728 Y\n0.154118 0.717717 0.737151 Y\n0.620256 0.716131 0.011887 Y\n0.124976 0.716593 0.238645 Y\n0.993966 0.000983 0.000917 Co\n0.502625 0.996839 0.251582 Co\n0.006773 0.995526 0.498433 Co\n0.496097 0.004028 0.750492 Co\n0.710672 0.663666 0.212020 O\n0.144381 0.663875 0.536200 O\n0.628247 0.672906 0.720003 O\n0.194203 0.672925 0.030440 O\n0.818236 0.370275 0.483867 O\n0.319060 0.358589 0.765443 O\n0.814759 0.361651 0.983376 O\n0.320594 0.368683 0.266715 O\n0.289816 0.925179 0.376262 O\n0.756787 0.009579 0.624342 O\n0.248654 0.968189 0.876590 O\n0.742759 0.015520 0.121948 O\n0.774742 0.953698 0.373427 O\n0.247849 0.013704 0.623442 O\n0.764735 0.935583 0.873096 O\n0.253320 0.008230 0.130649 O\n",
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"formula_full": "Sr4 Y4 Co4 O16",
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"spacegroup": 1
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{
"id": "mp-1517283",
"created_at": "2022-09-04T14:39:05.114072Z",
"structure_string": "Ba1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.090823 -4.090823\n4.090823 0.000000 -4.090823\n4.090823 -4.090823 0.000000\nBa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731074 0.268926 0.268926 O\n0.268926 0.731074 0.731074 O\n0.731074 0.268926 0.731074 O\n0.268926 0.731074 0.268926 O\n0.731074 0.731074 0.268926 O\n0.268926 0.268926 0.731074 O\n",
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],
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"volume": 136.91847798056858,
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"formula_full": "Ba1 Ca1 Dy1 Fe1 O6",
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"energy": -72.96519682,
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{
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"structure_string": "Ce1 H3\n1.0\n0.000000 2.725240 2.725240\n2.725240 0.000000 2.725240\n2.725240 2.725240 0.000000\nCe H\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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{
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"structure_string": "Rb1 Te1\n1.0\n0.000000 3.737975 3.737975\n3.737975 0.000000 3.737975\n3.737975 3.737975 0.000000\nRb Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-1219439",
"created_at": "2022-09-04T14:39:07.147862Z",
"structure_string": "Sc12 Fe8 Si24\n1.0\n5.070517 0.000000 0.000000\n2.535258 9.216206 0.000000\n0.000000 0.000000 14.428049\nSc Fe Si\n12 8 24\ndirect\n0.534627 0.930747 0.822778 Sc\n0.465373 0.069253 0.177222 Sc\n0.965373 0.069253 0.322778 Sc\n0.034627 0.930747 0.677222 Sc\n0.789201 0.421598 0.819226 Sc\n0.210799 0.578402 0.180774 Sc\n0.710799 0.578402 0.319226 Sc\n0.289201 0.421598 0.680774 Sc\n0.875228 0.249544 0.590048 Sc\n0.124772 0.750456 0.409952 Sc\n0.624772 0.750456 0.090048 Sc\n0.375228 0.249544 0.909952 Sc\n0.955693 0.088614 0.878541 Fe\n0.044307 0.911386 0.121459 Fe\n0.544307 0.911386 0.378541 Fe\n0.455693 0.088614 0.621459 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641412 0.717177 0.490257 Si\n0.358588 0.282823 0.509743 Si\n0.858588 0.282823 0.990257 Si\n0.141412 0.717177 0.009743 Si\n0.662020 0.175961 0.750000 Si\n0.837980 0.824039 0.250000 Si\n0.337980 0.824039 0.250000 Si\n0.162020 0.175961 0.750000 Si\n0.248854 0.000000 0.500000 Si\n0.748854 0.000000 0.000000 Si\n0.751146 0.000000 0.500000 Si\n0.251146 0.000000 0.000000 Si\n0.726999 0.546001 0.635274 Si\n0.273001 0.453999 0.364726 Si\n0.773001 0.453999 0.135274 Si\n0.226999 0.546001 0.864726 Si\n0.587392 0.825216 0.643847 Si\n0.412608 0.174784 0.356153 Si\n0.912608 0.174784 0.143847 Si\n0.087392 0.825216 0.856153 Si\n0.663405 0.673190 0.913210 Si\n0.336595 0.326810 0.086790 Si\n0.836595 0.326810 0.413210 Si\n0.163405 0.673190 0.586790 Si\n",
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"formula_full": "Sc12 Fe8 Si24",
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{
"id": "mp-759945",
"created_at": "2022-09-04T14:39:05.721028Z",
"structure_string": "Li8 Mn16 O4 F32\n1.0\n5.463000 0.000000 0.000000\n0.000000 9.456439 0.000000\n0.000000 0.000000 14.594568\nLi Mn O F\n8 16 4 32\ndirect\n0.752467 0.004137 0.898022 Li\n0.752467 0.995863 0.101978 Li\n0.247533 0.495863 0.398022 Li\n0.247533 0.504137 0.601978 Li\n0.266841 0.524186 0.097494 Li\n0.266841 0.475814 0.902506 Li\n0.733159 0.024186 0.402506 Li\n0.733159 0.975814 0.597494 Li\n0.771155 0.330584 0.058834 Mn\n0.771155 0.669416 0.941166 Mn\n0.769212 0.666143 0.238208 Mn\n0.769212 0.333857 0.761792 Mn\n0.230788 0.166143 0.261792 Mn\n0.230788 0.833857 0.738208 Mn\n0.228845 0.830584 0.441166 Mn\n0.228845 0.169416 0.558834 Mn\n0.238082 0.839890 0.936985 Mn\n0.238082 0.160110 0.063015 Mn\n0.234546 0.174042 0.759166 Mn\n0.234546 0.825958 0.240834 Mn\n0.765454 0.674042 0.740834 Mn\n0.765454 0.325958 0.259166 Mn\n0.761918 0.660110 0.436985 Mn\n0.761918 0.339890 0.563015 Mn\n0.952877 0.194156 0.159107 O\n0.952877 0.805844 0.840893 O\n0.047123 0.305844 0.659107 O\n0.047123 0.694156 0.340893 O\n0.880875 0.149081 0.496742 F\n0.880875 0.850919 0.503258 F\n0.907972 0.838855 0.164579 F\n0.907972 0.161145 0.835421 F\n0.912301 0.495737 0.160453 F\n0.912301 0.504263 0.839547 F\n0.968646 0.500000 0.500000 F\n0.031354 0.000000 0.000000 F\n0.087699 0.995737 0.339547 F\n0.087699 0.004263 0.660453 F\n0.092028 0.338855 0.335421 F\n0.092028 0.661145 0.664579 F\n0.119125 0.350919 0.996742 F\n0.119125 0.649081 0.003258 F\n0.412942 0.649314 0.495072 F\n0.412942 0.350686 0.504928 F\n0.426629 0.665542 0.172938 F\n0.426629 0.334458 0.827062 F\n0.394702 0.004711 0.166872 F\n0.394702 0.995289 0.833128 F\n0.453674 0.325995 0.158461 F\n0.453674 0.674005 0.841539 F\n0.430606 0.000000 0.500000 F\n0.569394 0.500000 0.000000 F\n0.546326 0.174005 0.658461 F\n0.546326 0.825995 0.341539 F\n0.605298 0.495289 0.666872 F\n0.605298 0.504711 0.333128 F\n0.573371 0.165542 0.327062 F\n0.573371 0.834458 0.672938 F\n0.587058 0.149314 0.004928 F\n0.587058 0.850686 0.995072 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5381416944969164,
"density_atomic": 0.07957949522292623,
"volume": 753.963063373572,
"volume_molar": 7.567452825794086,
"formula_full": "Li8 Mn16 O4 F32",
"formula_reduced": "Li2Mn4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -410.92688389,
"energy_per_atom": -6.8487813981666665,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -366.70688389,
"band_gap": 2.1718,
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"total_magnetization": 80.0654302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.757000Z",
"spacegroup": 18
},
{
"id": "mp-1226956",
"created_at": "2022-09-04T14:39:05.123831Z",
"structure_string": "Cd10 P6 O26\n1.0\n0.000000 0.000000 -6.697285\n-4.780709 -8.280546 0.000000\n-4.780756 8.280574 0.000000\nCd P O\n10 6 26\ndirect\n0.500410 0.666669 0.333336 Cd\n0.000410 0.333331 0.666664 Cd\n0.497776 0.333331 0.666664 Cd\n0.997776 0.666669 0.333336 Cd\n0.746735 0.002624 0.757801 Cd\n0.746735 0.242191 0.244815 Cd\n0.746735 0.755183 0.997370 Cd\n0.246735 0.997376 0.242199 Cd\n0.246735 0.757809 0.755185 Cd\n0.246735 0.244817 0.002630 Cd\n0.747125 0.369909 0.975187 P\n0.747124 0.024815 0.394721 P\n0.747125 0.605276 0.630093 P\n0.247125 0.630091 0.024813 P\n0.247124 0.975185 0.605279 P\n0.247125 0.394724 0.369907 P\n0.747438 0.489064 0.160473 O\n0.747439 0.839526 0.328601 O\n0.747438 0.671407 0.510939 O\n0.247438 0.510936 0.839527 O\n0.247439 0.160474 0.671399 O\n0.247438 0.328593 0.489061 O\n0.559748 0.259949 0.919605 O\n0.559748 0.080385 0.340337 O\n0.559748 0.659655 0.740047 O\n0.059748 0.740051 0.080395 O\n0.059748 0.919615 0.659663 O\n0.059748 0.340345 0.259953 O\n0.430384 0.744877 0.077645 O\n0.430382 0.922364 0.667238 O\n0.430383 0.332768 0.255125 O\n0.930384 0.255123 0.922355 O\n0.930382 0.077636 0.332762 O\n0.930383 0.667232 0.744875 O\n0.751564 0.463126 0.878065 O\n0.751564 0.121944 0.585066 O\n0.751564 0.414934 0.536875 O\n0.251564 0.536874 0.121935 O\n0.251564 0.878056 0.414934 O\n0.251564 0.585066 0.463125 O\n0.740832 0.999999 0.999991 O\n0.240832 0.000001 0.000009 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 5.404942784636075,
"density_atomic": 0.07920751018728815,
"volume": 530.2527487695288,
"volume_molar": 7.602992122540522,
"formula_full": "Cd10 P6 O26",
"formula_reduced": "Cd5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -258.74921267,
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"energy_uncorrected": -240.88721267,
"band_gap": 0.1273000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0018804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.304000Z",
"spacegroup": 173
},
{
"id": "mp-19829",
"created_at": "2022-09-04T14:39:05.412767Z",
"structure_string": "Yb4 Cr4 Sb12\n1.0\n6.026710 0.000000 0.000000\n0.000000 6.223525 0.000000\n0.000000 0.000000 13.149513\nYb Cr Sb\n4 4 12\ndirect\n0.250000 0.501761 0.308426 Yb\n0.750000 0.498239 0.691574 Yb\n0.250000 0.001761 0.691574 Yb\n0.750000 0.998239 0.308426 Yb\n0.500000 0.750000 0.904034 Cr\n0.000000 0.250000 0.095966 Cr\n0.500000 0.250000 0.095966 Cr\n0.000000 0.750000 0.904034 Cr\n0.000000 0.750000 0.502035 Sb\n0.500000 0.250000 0.497965 Sb\n0.000000 0.250000 0.497965 Sb\n0.500000 0.750000 0.502035 Sb\n0.750000 0.892760 0.063845 Sb\n0.250000 0.107240 0.936155 Sb\n0.750000 0.392760 0.936155 Sb\n0.250000 0.607240 0.063845 Sb\n0.750000 0.504040 0.215901 Sb\n0.250000 0.495960 0.784099 Sb\n0.750000 0.004040 0.784099 Sb\n0.250000 0.995960 0.215901 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cr",
"Sb"
],
"chemical_system": "Cr-Sb-Yb",
"density": 7.950003421899088,
"density_atomic": 0.040551189155863206,
"volume": 493.20378554443073,
"volume_molar": 14.850713099567077,
"formula_full": "Yb4 Cr4 Sb12",
"formula_reduced": "YbCrSb3",
"formula_anonymous": "ABC3",
"energy": -103.29846672,
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"updated_at": "2021-11-28T01:34:43.224000Z",
"spacegroup": 57
}
]
}