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{
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"results": [
{
"id": "mp-1212239",
"created_at": "2022-09-04T14:42:04.209731Z",
"structure_string": "Hg6 Pt2 N4 Cl16\n1.0\n3.269017 9.805509 0.000000\n-3.269017 9.805509 0.000000\n0.000000 1.501539 13.613180\nHg Pt N Cl\n6 2 4 16\ndirect\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.687181 0.717644 0.576064 Hg\n0.312819 0.282356 0.423936 Hg\n0.282356 0.312819 0.923936 Hg\n0.717644 0.687181 0.076064 Hg\n0.784275 0.215725 0.750000 Pt\n0.215725 0.784275 0.250000 Pt\n0.851416 0.999965 0.731033 N\n0.148584 0.000035 0.268967 N\n0.000035 0.148584 0.768967 N\n0.999965 0.851416 0.231033 N\n0.471052 0.036649 0.650371 Cl\n0.528948 0.963351 0.349629 Cl\n0.963351 0.528948 0.849629 Cl\n0.036649 0.471052 0.150371 Cl\n0.277552 0.848801 0.534164 Cl\n0.722448 0.151199 0.465836 Cl\n0.151199 0.722448 0.965836 Cl\n0.848801 0.277552 0.034164 Cl\n0.610832 0.090073 0.992285 Cl\n0.389168 0.909927 0.007715 Cl\n0.909927 0.389168 0.507715 Cl\n0.090073 0.610832 0.492285 Cl\n0.592075 0.565513 0.772594 Cl\n0.407925 0.434487 0.227406 Cl\n0.434487 0.407925 0.727406 Cl\n0.565513 0.592075 0.272594 Cl\n",
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"formula_full": "Hg6 Pt2 N4 Cl16",
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"updated_at": "2021-11-28T01:35:34.383000Z",
"spacegroup": 15
},
{
"id": "mp-1097631",
"created_at": "2022-09-04T14:42:04.257047Z",
"structure_string": "Ba2 Mg1 Tl1\n1.0\n-6.718384 7.199873 10.180575\n6.718384 -7.199873 10.180575\n6.718384 7.199873 -10.180575\nBa Mg Tl\n2 1 1\ndirect\n0.000000 0.259968 0.259968 Ba\n0.000000 0.740032 0.740032 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Tl"
],
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"density": 0.4243171338101535,
"density_atomic": 0.002030663830611936,
"volume": 1969.7992054128472,
"volume_molar": 296.56020209830797,
"formula_full": "Ba2 Mg1 Tl1",
"formula_reduced": "Ba2MgTl",
"formula_anonymous": "ABC2",
"energy": -2.74159245,
"energy_per_atom": -0.6853981125,
"energy_above_hull": null,
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"energy_uncorrected": -2.74159245,
"band_gap": 0.0,
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"total_magnetization": 1.8060041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.515000Z",
"spacegroup": 71
},
{
"id": "mp-1523192",
"created_at": "2022-09-04T14:42:04.269314Z",
"structure_string": "Ba1 Sr1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.254123 -4.254123\n4.254123 0.000000 -4.254123\n4.254123 -4.254123 -0.000000\nBa Sr Gd Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735569 0.264431 0.264431 O\n0.264431 0.735569 0.735569 O\n0.735569 0.264431 0.735569 O\n0.264431 0.735569 0.264431 O\n0.735569 0.735569 0.264431 O\n0.264431 0.264431 0.735569 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ba-Gd-O-Sb-Sr",
"density": 6.470032958640749,
"density_atomic": 0.06494412601418507,
"volume": 153.97851374296428,
"volume_molar": 9.272802837757252,
"formula_full": "Ba1 Sr1 Gd1 Sb1 O6",
"formula_reduced": "BaSrGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.76681521999998,
"energy_per_atom": -8.176681521999999,
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"updated_at": "2021-11-28T01:35:43.498000Z",
"spacegroup": 216
},
{
"id": "mp-557063",
"created_at": "2022-09-04T14:41:57.167153Z",
"structure_string": "Sm14 V2 Se16 O8\n1.0\n3.990218 0.000000 0.000000\n0.000000 14.333891 0.000000\n0.000000 0.000000 15.749427\nSm V Se O\n14 2 16 8\ndirect\n0.500000 0.507489 0.310313 Sm\n0.500000 0.492511 0.689687 Sm\n0.500000 0.007489 0.189687 Sm\n0.500000 0.992511 0.810313 Sm\n0.500000 0.719597 0.164657 Sm\n0.500000 0.280403 0.835343 Sm\n0.500000 0.219597 0.335343 Sm\n0.500000 0.780403 0.664657 Sm\n0.000000 0.709540 0.381118 Sm\n0.000000 0.290460 0.618882 Sm\n0.000000 0.209540 0.118882 Sm\n0.000000 0.790460 0.881118 Sm\n0.000000 0.500000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.854531 0.471342 Se\n0.500000 0.145469 0.528658 Se\n0.500000 0.354531 0.028658 Se\n0.500000 0.645469 0.971342 Se\n0.500000 0.880204 0.032854 Se\n0.500000 0.119796 0.967146 Se\n0.500000 0.380204 0.467146 Se\n0.500000 0.619796 0.532854 Se\n0.000000 0.569863 0.171601 Se\n0.000000 0.430137 0.828399 Se\n0.000000 0.069863 0.328399 Se\n0.000000 0.930137 0.671601 Se\n0.000000 0.844119 0.235541 Se\n0.000000 0.155881 0.764459 Se\n0.000000 0.344119 0.264459 Se\n0.000000 0.655881 0.735541 Se\n0.500000 0.672816 0.311697 O\n0.500000 0.327184 0.688303 O\n0.500000 0.172816 0.188303 O\n0.500000 0.827184 0.811697 O\n0.000000 0.545671 0.380389 O\n0.000000 0.454329 0.619611 O\n0.000000 0.045671 0.119611 O\n0.000000 0.954329 0.880389 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"V",
"Se",
"O"
],
"chemical_system": "O-Se-Sm-V",
"density": 6.6331276690738274,
"density_atomic": 0.044405269738196064,
"volume": 900.7939876467683,
"volume_molar": 13.56177047342635,
"formula_full": "Sm14 V2 Se16 O8",
"formula_reduced": "Sm7V(Se2O)4",
"formula_anonymous": "AB4C7D8",
"energy": -284.68351593,
"energy_per_atom": -7.11708789825,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -268.23551593,
"band_gap": 1.4652000000000005,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:34.271000Z",
"spacegroup": 55
},
{
"id": "mp-1361329",
"created_at": "2022-09-04T14:42:04.310682Z",
"structure_string": "Li8 Cr2 Fe6 O16\n1.0\n5.196032 0.000000 0.000000\n-1.725957 5.714323 0.000000\n-0.860204 -3.368771 10.178649\nLi Cr Fe O\n8 2 6 16\ndirect\n0.499146 0.749729 0.999838 Li\n0.500228 0.125876 0.749590 Li\n0.502941 0.376254 0.249804 Li\n0.500000 0.000000 0.500000 Li\n0.500854 0.250271 0.000162 Li\n0.497059 0.623746 0.750196 Li\n0.499772 0.874124 0.250410 Li\n0.500000 0.500000 0.500000 Li\n0.001186 0.686601 0.376206 Cr\n0.998814 0.313399 0.623794 Cr\n0.998989 0.938106 0.874089 Fe\n0.000000 0.562293 0.125754 Fe\n0.001106 0.186716 0.375621 Fe\n0.000000 0.437707 0.874246 Fe\n0.998894 0.813284 0.624379 Fe\n0.001011 0.061894 0.125911 Fe\n0.773453 0.349538 0.439654 O\n0.227238 0.527222 0.311777 O\n0.770658 0.598269 0.938398 O\n0.228852 0.777680 0.810149 O\n0.226315 0.153267 0.560844 O\n0.770410 0.975289 0.687391 O\n0.771148 0.222320 0.189851 O\n0.229342 0.401731 0.061602 O\n0.773685 0.846733 0.439156 O\n0.229590 0.024711 0.312609 O\n0.771363 0.098013 0.939534 O\n0.225981 0.277571 0.808572 O\n0.772762 0.472778 0.688223 O\n0.774019 0.722429 0.191428 O\n0.226547 0.650462 0.560346 O\n0.228637 0.901987 0.060466 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.124009832711822,
"density_atomic": 0.10588226859813735,
"volume": 302.22246296452073,
"volume_molar": 5.687581915019471,
"formula_full": "Li8 Cr2 Fe6 O16",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -207.91060724,
"energy_per_atom": -6.49720647625,
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"energy_uncorrected": -179.38460724,
"band_gap": 0.4877000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.927000Z",
"spacegroup": 2
},
{
"id": "mp-1105701",
"created_at": "2022-09-04T14:42:04.190155Z",
"structure_string": "Hf6 Fe4 Si6\n1.0\n3.853833 0.000000 0.000000\n-1.926916 4.955811 0.000000\n0.000000 0.000000 12.856829\nHf Fe Si\n6 4 6\ndirect\n0.077968 0.155935 0.386643 Hf\n0.922032 0.844065 0.613357 Hf\n0.077968 0.155935 0.113357 Hf\n0.922032 0.844065 0.886643 Hf\n0.363165 0.726330 0.250000 Hf\n0.636835 0.273670 0.750000 Hf\n0.219723 0.439446 0.918473 Fe\n0.780277 0.560554 0.081527 Fe\n0.219723 0.439446 0.581527 Fe\n0.780277 0.560554 0.418473 Fe\n0.388349 0.776698 0.457565 Si\n0.611651 0.223302 0.542435 Si\n0.388349 0.776698 0.042435 Si\n0.611651 0.223302 0.957565 Si\n0.663561 0.327122 0.250000 Si\n0.336439 0.672878 0.750000 Si\n",
"nsites": 16,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Hf-Si",
"density": 9.892415568109863,
"density_atomic": 0.06515961182517517,
"volume": 245.550879629676,
"volume_molar": 9.242137255448283,
"formula_full": "Hf6 Fe4 Si6",
"formula_reduced": "Hf3Fe2Si3",
"formula_anonymous": "A2B3C3",
"energy": -138.04847091000002,
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"updated_at": "2021-11-28T01:35:38.173000Z",
"spacegroup": 63
},
{
"id": "mp-1247366",
"created_at": "2022-09-04T14:41:55.483248Z",
"structure_string": "Ti6 Si12 N22\n1.0\n9.722536 0.000000 -0.000000\n0.000000 9.722536 0.000000\n0.000000 0.000000 4.810547\nTi Si N\n6 12 22\ndirect\n0.303067 0.803067 0.935665 Ti\n0.696933 0.196933 0.935665 Ti\n0.196933 0.303067 0.935665 Ti\n0.803067 0.696933 0.935665 Ti\n0.500000 0.500000 0.968800 Ti\n0.000000 -0.000000 0.968800 Ti\n0.417225 0.296953 0.530431 Si\n0.582775 0.703047 0.530431 Si\n0.082775 0.796953 0.530431 Si\n0.917225 0.203047 0.530431 Si\n0.296953 0.582775 0.530431 Si\n0.703047 0.417225 0.530431 Si\n0.796953 0.917225 0.530431 Si\n0.203047 0.082775 0.530431 Si\n0.880331 0.380331 0.049137 Si\n0.119669 0.619669 0.049137 Si\n0.619669 0.880331 0.049137 Si\n0.380331 0.119669 0.049137 Si\n0.318154 0.424824 0.680181 N\n0.681846 0.575176 0.680181 N\n0.181846 0.924824 0.680181 N\n0.818154 0.075176 0.680181 N\n0.424824 0.681846 0.680181 N\n0.575176 0.318154 0.680181 N\n0.924824 0.818154 0.680181 N\n0.075176 0.181846 0.680181 N\n0.410512 0.288089 0.173912 N\n0.589488 0.711911 0.173912 N\n0.089488 0.788089 0.173912 N\n0.910512 0.211911 0.173912 N\n0.288089 0.589488 0.173912 N\n0.711911 0.410512 0.173912 N\n0.788089 0.910512 0.173912 N\n0.211911 0.089488 0.173912 N\n0.842947 0.342947 0.698664 N\n0.157053 0.657053 0.698664 N\n0.657053 0.842947 0.698664 N\n0.342947 0.157053 0.698664 N\n0.500000 -0.000000 0.094707 N\n0.000000 0.500000 0.094707 N\n",
"nsites": 40,
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"elements": [
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"Si",
"N"
],
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"density": 3.4047585722791145,
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"volume": 454.7299738202641,
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"formula_full": "Ti6 Si12 N22",
"formula_reduced": "Ti3Si6N11",
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"energy": -339.8065121000001,
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"updated_at": "2021-11-28T01:35:32.620000Z",
"spacegroup": 100
},
{
"id": "mp-1193615",
"created_at": "2022-09-04T14:41:56.373196Z",
"structure_string": "Na2 Mn2 P4 N2 O20\n1.0\n8.365467 4.537982 0.000000\n-8.365467 4.537982 0.000000\n0.000000 1.591409 5.384189\nNa Mn P N O\n2 2 4 2 20\ndirect\n0.971483 0.828719 0.865503 Na\n0.828719 0.971483 0.365503 Na\n0.127729 0.608199 0.611195 Mn\n0.608199 0.127729 0.111195 Mn\n0.333086 0.780124 0.022727 P\n0.780124 0.333086 0.522727 P\n0.204560 0.947505 0.253550 P\n0.947505 0.204560 0.753550 P\n0.346002 0.430807 0.135196 N\n0.430807 0.346002 0.635196 N\n0.305349 0.678192 0.281478 O\n0.678192 0.305349 0.781478 O\n0.300018 0.684195 0.817808 O\n0.684195 0.300018 0.317808 O\n0.517093 0.951805 0.931030 O\n0.951805 0.517093 0.431030 O\n0.199338 0.835838 0.051325 O\n0.835838 0.199338 0.551325 O\n0.162730 0.833859 0.514245 O\n0.833859 0.162730 0.014245 O\n0.073827 0.984035 0.217987 O\n0.984035 0.073827 0.717987 O\n0.393793 0.110806 0.181786 O\n0.110806 0.393793 0.681786 O\n0.969310 0.552869 0.882467 O\n0.552869 0.969310 0.382467 O\n0.627765 0.688210 0.068569 O\n0.688210 0.627765 0.568569 O\n0.508012 0.498539 0.600133 O\n0.498539 0.508012 0.100133 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.549963735415848,
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"volume": 408.7928125366686,
"volume_molar": 8.206026195907038,
"formula_full": "Na2 Mn2 P4 N2 O20",
"formula_reduced": "NaMnP2NO10",
"formula_anonymous": "ABCD2E10",
"energy": -197.17283067,
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{
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{
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"created_at": "2022-09-04T14:41:59.578677Z",
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{
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{
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}