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{
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{
"id": "mp-6999",
"created_at": "2022-09-04T14:47:11.385700Z",
"structure_string": "Sc2 P2 S8\n1.0\n6.267451 0.000000 0.000000\n1.037949 6.490783 0.000000\n0.147280 0.342105 7.515488\nSc P S\n2 2 8\ndirect\n0.795586 0.304559 0.942990 Sc\n0.204414 0.695441 0.057010 Sc\n0.688417 0.737351 0.168243 P\n0.311583 0.262649 0.831757 P\n0.578747 0.230984 0.675395 S\n0.421253 0.769016 0.324605 S\n0.878727 0.964257 0.186501 S\n0.121273 0.035743 0.813499 S\n0.595157 0.708964 0.910170 S\n0.404843 0.291036 0.089830 S\n0.916814 0.480719 0.229436 S\n0.083186 0.519281 0.770564 S\n",
"nsites": 12,
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"P",
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],
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"density": 2.2180311746364993,
"density_atomic": 0.03924967121014691,
"volume": 305.7350451612888,
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"formula_full": "Sc2 P2 S8",
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"updated_at": "2021-11-28T01:37:53.359000Z",
"spacegroup": 2
},
{
"id": "mp-1192439",
"created_at": "2022-09-04T14:40:09.758301Z",
"structure_string": "Ba4 Er8 S16\n1.0\n4.021012 0.000000 0.000000\n0.000000 12.255250 0.000000\n0.000000 0.000000 14.476692\nBa Er S\n4 8 16\ndirect\n0.250000 0.241835 0.337378 Ba\n0.250000 0.741835 0.162622 Ba\n0.750000 0.758165 0.662622 Ba\n0.750000 0.258165 0.837378 Ba\n0.250000 0.078801 0.601094 Er\n0.250000 0.578801 0.898906 Er\n0.750000 0.921199 0.398906 Er\n0.750000 0.421199 0.101094 Er\n0.250000 0.566295 0.391662 Er\n0.250000 0.066295 0.108338 Er\n0.750000 0.433705 0.608338 Er\n0.750000 0.933705 0.891662 Er\n0.250000 0.081257 0.923507 S\n0.250000 0.581257 0.576493 S\n0.750000 0.918743 0.076493 S\n0.750000 0.418743 0.423507 S\n0.250000 0.293243 0.661556 S\n0.250000 0.793243 0.838444 S\n0.750000 0.706757 0.338444 S\n0.750000 0.206757 0.161556 S\n0.250000 0.376353 0.976892 S\n0.250000 0.876353 0.523108 S\n0.750000 0.623647 0.023108 S\n0.750000 0.123647 0.476892 S\n0.250000 0.477043 0.216739 S\n0.250000 0.977043 0.283261 S\n0.750000 0.522957 0.783261 S\n0.750000 0.022957 0.716739 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Er",
"S"
],
"chemical_system": "Ba-Er-S",
"density": 5.587396034255361,
"density_atomic": 0.039249231031645695,
"volume": 713.3897725900486,
"volume_molar": 15.343334383148795,
"formula_full": "Ba4 Er8 S16",
"formula_reduced": "Ba(ErS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.31076702,
"energy_per_atom": -6.368241679285714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -170.26276702,
"band_gap": 1.7408999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.009000Z",
"spacegroup": 62
},
{
"id": "mp-31438",
"created_at": "2022-09-04T14:47:12.936660Z",
"structure_string": "Y2 Zr2 Sb2\n1.0\n-2.141288 2.141288 8.335116\n2.141288 -2.141288 8.335116\n2.141288 2.141288 -8.335116\nY Zr Sb\n2 2 2\ndirect\n0.323381 0.323381 0.000000 Y\n0.676619 0.676619 0.000000 Y\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.133109 0.133109 0.000000 Sb\n0.866891 0.866891 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Zr",
"Sb"
],
"chemical_system": "Sb-Y-Zr",
"density": 6.55851926806048,
"density_atomic": 0.039249076664632614,
"volume": 152.86983821982764,
"volume_molar": 15.343394728637167,
"formula_full": "Y2 Zr2 Sb2",
"formula_reduced": "YZrSb",
"formula_anonymous": "ABC",
"energy": -43.59613421,
"energy_per_atom": -7.266022368333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.21213421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5279852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.800000Z",
"spacegroup": 139
},
{
"id": "mp-1034",
"created_at": "2022-09-04T14:39:12.124055Z",
"structure_string": "Th4 Cu2\n1.0\n-3.636506 3.636506 2.889997\n3.636506 -3.636506 2.889997\n3.636506 3.636506 -2.889997\nTh Cu\n4 2\ndirect\n0.160705 0.660705 0.821411 Th\n0.839295 0.339295 0.178589 Th\n0.339295 0.160705 0.500000 Th\n0.660705 0.839295 0.500000 Th\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Cu"
],
"chemical_system": "Cu-Th",
"density": 11.462413927619064,
"density_atomic": 0.039248697616408396,
"volume": 152.87131457558547,
"volume_molar": 15.343542909006924,
"formula_full": "Th4 Cu2",
"formula_reduced": "Th2Cu",
"formula_anonymous": "AB2",
"energy": -38.42725093,
"energy_per_atom": -6.404541821666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.42725093,
"band_gap": 0.0,
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"total_magnetization": 0.0001594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.879000Z",
"spacegroup": 140
},
{
"id": "mp-1022077",
"created_at": "2022-09-04T14:44:20.454757Z",
"structure_string": "Ba2 Mg12 Co2\n1.0\n4.983740 0.000000 0.000000\n0.000000 5.949523 0.000000\n0.000000 0.000000 13.748807\nBa Mg Co\n2 12 2\ndirect\n0.500000 0.500000 0.202070 Ba\n0.500000 0.000000 0.702070 Ba\n0.500000 0.244640 0.445127 Mg\n0.500000 0.755360 0.445127 Mg\n0.000000 0.765338 0.075021 Mg\n0.000000 0.234662 0.075021 Mg\n0.000000 0.000000 0.289345 Mg\n0.000000 0.500000 0.373773 Mg\n0.500000 0.744640 0.945127 Mg\n0.500000 0.255360 0.945127 Mg\n0.000000 0.265338 0.575021 Mg\n0.000000 0.734662 0.575021 Mg\n0.000000 0.500000 0.789345 Mg\n0.000000 0.000000 0.873773 Mg\n0.500000 0.000000 0.094511 Co\n0.500000 0.500000 0.594511 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Co"
],
"chemical_system": "Ba-Co-Mg",
"density": 2.7868730071395555,
"density_atomic": 0.0392479919748386,
"volume": 407.664168150498,
"volume_molar": 15.343818771316299,
"formula_full": "Ba2 Mg12 Co2",
"formula_reduced": "BaMg6Co",
"formula_anonymous": "ABC6",
"energy": -33.96249799,
"energy_per_atom": -2.122656124375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -33.96249799,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0083883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.386000Z",
"spacegroup": 38
},
{
"id": "mp-559602",
"created_at": "2022-09-04T14:41:47.759525Z",
"structure_string": "Ag2 Sb2 S32 F12\n1.0\n4.127113 9.231520 0.000000\n-4.127113 9.231520 0.000000\n0.000000 3.260429 16.050128\nAg Sb S F\n2 2 32 12\ndirect\n0.166867 0.833133 0.750000 Ag\n0.833133 0.166867 0.250000 Ag\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.086974 0.275808 0.582930 S\n0.990326 0.714774 0.936985 S\n0.298923 0.899467 0.171071 S\n0.958692 0.359786 0.332844 S\n0.100533 0.701077 0.328929 S\n0.098396 0.065931 0.849299 S\n0.523628 0.215587 0.258377 S\n0.901604 0.934069 0.150701 S\n0.215587 0.523628 0.758377 S\n0.784413 0.476372 0.241623 S\n0.899467 0.298923 0.671071 S\n0.701077 0.100533 0.828929 S\n0.065931 0.098396 0.349299 S\n0.913026 0.724192 0.417070 S\n0.009674 0.285226 0.063015 S\n0.041308 0.640214 0.667156 S\n0.714774 0.990326 0.436985 S\n0.640214 0.041308 0.167156 S\n0.681750 0.065533 0.713536 S\n0.934069 0.901604 0.650701 S\n0.065533 0.681750 0.213536 S\n0.318250 0.934467 0.286464 S\n0.285226 0.009674 0.563015 S\n0.498898 0.899008 0.627573 S\n0.899008 0.498898 0.127573 S\n0.724192 0.913026 0.917070 S\n0.476372 0.784413 0.741623 S\n0.100992 0.501102 0.872427 S\n0.501102 0.100992 0.372427 S\n0.934467 0.318250 0.786464 S\n0.359786 0.958692 0.832844 S\n0.275808 0.086974 0.082930 S\n0.257999 0.705928 0.478298 F\n0.568051 0.640609 0.464980 F\n0.742002 0.294072 0.521702 F\n0.562943 0.450567 0.112847 F\n0.359391 0.431949 0.035020 F\n0.450567 0.562943 0.612847 F\n0.437057 0.549433 0.887153 F\n0.640609 0.568051 0.964980 F\n0.705928 0.257998 0.978298 F\n0.549433 0.437057 0.387153 F\n0.294072 0.742001 0.021702 F\n0.431949 0.359391 0.535020 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"S",
"F"
],
"chemical_system": "Ag-F-S-Sb",
"density": 2.326262989380092,
"density_atomic": 0.03924760559042501,
"volume": 1223.0045445552034,
"volume_molar": 15.343969827981514,
"formula_full": "Ag2 Sb2 S32 F12",
"formula_reduced": "AgSb(S8F3)2",
"formula_anonymous": "ABC6D16",
"energy": -224.03970739,
"energy_per_atom": -4.667493903958333,
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"energy_uncorrected": -202.39970739,
"band_gap": 2.6392,
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"updated_at": "2021-11-28T01:35:24.488000Z",
"spacegroup": 15
},
{
"id": "mp-1213542",
"created_at": "2022-09-04T14:43:13.483348Z",
"structure_string": "Na64 Zn44 Sn64\n1.0\n16.143664 -0.000000 0.000000\n8.071832 -14.149787 9.592747\n8.071832 -14.149787 -9.592747\nNa Zn Sn\n64 44 64\ndirect\n0.440223 0.037039 0.737383 Na\n0.559777 0.962961 0.262617 Na\n0.559777 0.262617 0.962961 Na\n0.785355 0.237383 0.537039 Na\n0.440223 0.737383 0.037039 Na\n0.214645 0.762617 0.462961 Na\n0.214645 0.462961 0.762617 Na\n0.785355 0.537039 0.237383 Na\n0.743297 0.558881 0.558881 Na\n0.256703 0.441119 0.441119 Na\n0.138941 0.058881 0.058881 Na\n0.861059 0.941119 0.941119 Na\n0.145753 0.869913 0.869913 Na\n0.854247 0.130087 0.130087 Na\n0.114421 0.369913 0.369913 Na\n0.885579 0.630087 0.630087 Na\n0.157714 0.240416 0.601592 Na\n0.842286 0.759584 0.398408 Na\n0.842286 0.398408 0.759584 Na\n0.000278 0.101592 0.740416 Na\n0.157714 0.601592 0.240416 Na\n0.999722 0.898408 0.259584 Na\n0.999722 0.259584 0.898408 Na\n0.000278 0.740416 0.101592 Na\n0.336743 0.767034 0.576303 Na\n0.663257 0.232965 0.423697 Na\n0.663257 0.423697 0.232965 Na\n0.319919 0.076303 0.267035 Na\n0.336743 0.576303 0.767034 Na\n0.680081 0.923697 0.732966 Na\n0.680081 0.732966 0.923697 Na\n0.319919 0.267035 0.076303 Na\n0.585377 0.760609 0.446305 Na\n0.414623 0.239391 0.553695 Na\n0.414623 0.553695 0.239391 Na\n0.207709 0.946305 0.260609 Na\n0.585377 0.446305 0.760609 Na\n0.792291 0.053695 0.739391 Na\n0.792291 0.739391 0.053695 Na\n0.207709 0.260609 0.946305 Na\n0.214419 0.942791 0.638124 Na\n0.785581 0.057209 0.361876 Na\n0.785581 0.361876 0.057209 Na\n0.204667 0.138124 0.442791 Na\n0.214419 0.638124 0.942791 Na\n0.795333 0.861876 0.557209 Na\n0.795333 0.557209 0.861876 Na\n0.204667 0.442791 0.138124 Na\n0.394557 0.250000 0.750000 Na\n0.605443 0.750000 0.250000 Na\n0.605443 0.250000 0.750000 Na\n0.394557 0.750000 0.250000 Na\n0.301922 0.921277 0.921277 Na\n0.698078 0.078723 0.078723 Na\n0.855524 0.421277 0.421277 Na\n0.144476 0.578723 0.578723 Na\n0.393439 0.051178 0.557146 Na\n0.606561 0.948822 0.442854 Na\n0.606561 0.442854 0.948822 Na\n0.998237 0.057146 0.551178 Na\n0.393439 0.557146 0.051178 Na\n0.001763 0.942854 0.448822 Na\n0.001763 0.448822 0.942854 Na\n0.998237 0.551178 0.057146 Na\n0.374010 0.895914 0.741080 Zn\n0.625990 0.104086 0.258920 Zn\n0.625990 0.258920 0.104086 Zn\n0.988997 0.241080 0.395914 Zn\n0.374010 0.741080 0.895914 Zn\n0.011003 0.758920 0.604086 Zn\n0.011003 0.604086 0.758920 Zn\n0.988997 0.395914 0.241080 Zn\n0.497669 0.917556 0.917556 Zn\n0.502331 0.082444 0.082444 Zn\n0.667219 0.417556 0.417556 Zn\n0.332781 0.582444 0.582444 Zn\n0.674488 0.741932 0.741932 Zn\n0.325512 0.258068 0.258068 Zn\n0.841648 0.241932 0.241932 Zn\n0.158352 0.758068 0.758068 Zn\n0.509318 0.670873 0.670873 Zn\n0.490682 0.329127 0.329127 Zn\n0.148937 0.170873 0.170873 Zn\n0.851063 0.829127 0.829127 Zn\n0.555761 0.892739 0.648225 Zn\n0.444239 0.107261 0.351775 Zn\n0.444239 0.351775 0.107261 Zn\n0.903276 0.148225 0.392739 Zn\n0.555761 0.648225 0.892739 Zn\n0.096724 0.851775 0.607261 Zn\n0.096724 0.607261 0.851775 Zn\n0.903276 0.392739 0.148225 Zn\n0.454872 0.848424 0.606210 Zn\n0.545128 0.151576 0.393790 Zn\n0.545128 0.393790 0.151576 Zn\n0.090494 0.106210 0.348424 Zn\n0.454872 0.606210 0.848424 Zn\n0.909506 0.893790 0.651576 Zn\n0.909506 0.651576 0.893790 Zn\n0.090494 0.348424 0.106210 Zn\n0.358436 0.063698 0.922342 Zn\n0.641564 0.936302 0.077658 Zn\n0.641564 0.077658 0.936302 Zn\n0.655525 0.422342 0.563698 Zn\n0.358436 0.922342 0.063698 Zn\n0.344475 0.577658 0.436302 Zn\n0.344475 0.436302 0.577658 Zn\n0.655525 0.563698 0.422342 Zn\n0.102910 0.055957 0.897361 Sn\n0.897090 0.944043 0.102639 Sn\n0.897090 0.102639 0.944043 Sn\n0.943772 0.397361 0.555957 Sn\n0.102910 0.897361 0.055957 Sn\n0.056228 0.602639 0.444043 Sn\n0.056228 0.444043 0.602639 Sn\n0.943772 0.555957 0.397361 Sn\n0.392125 0.954721 0.455151 Sn\n0.607875 0.045279 0.544849 Sn\n0.607875 0.544849 0.045279 Sn\n0.198002 0.955151 0.454721 Sn\n0.392125 0.455151 0.954721 Sn\n0.801998 0.044849 0.545279 Sn\n0.801998 0.545279 0.044849 Sn\n0.198002 0.454721 0.955151 Sn\n0.388436 0.861564 0.361564 Sn\n0.611564 0.138436 0.638436 Sn\n0.611564 0.638436 0.138436 Sn\n0.388436 0.361564 0.861564 Sn\n0.451373 0.673659 0.432857 Sn\n0.548627 0.326341 0.567143 Sn\n0.548627 0.567143 0.326341 Sn\n0.442111 0.932857 0.173659 Sn\n0.451373 0.432857 0.673659 Sn\n0.557889 0.067143 0.826341 Sn\n0.557889 0.826341 0.067143 Sn\n0.442111 0.173659 0.932857 Sn\n0.509963 0.829496 0.829496 Sn\n0.490037 0.170504 0.170504 Sn\n0.831045 0.329496 0.329496 Sn\n0.168955 0.670504 0.670504 Sn\n0.522387 0.582755 0.582755 Sn\n0.477613 0.417245 0.417245 Sn\n0.312103 0.082755 0.082755 Sn\n0.687897 0.917245 0.917245 Sn\n0.336481 0.755896 0.755896 Sn\n0.663519 0.244104 0.244104 Sn\n0.151727 0.255896 0.255896 Sn\n0.848273 0.744104 0.744104 Sn\n0.235479 0.157474 0.815548 Sn\n0.764521 0.842526 0.184452 Sn\n0.764521 0.184452 0.842526 Sn\n0.791499 0.315548 0.657474 Sn\n0.235479 0.815548 0.157474 Sn\n0.208501 0.684452 0.342526 Sn\n0.208501 0.342526 0.684452 Sn\n0.791499 0.657474 0.315548 Sn\n0.232972 0.050036 0.730563 Sn\n0.767028 0.949964 0.269437 Sn\n0.767028 0.269437 0.949964 Sn\n0.986430 0.230563 0.550036 Sn\n0.232972 0.730563 0.050036 Sn\n0.013570 0.769437 0.449964 Sn\n0.013570 0.449964 0.769437 Sn\n0.986430 0.550036 0.230563 Sn\n0.656631 0.752167 0.590136 Sn\n0.343369 0.247833 0.409864 Sn\n0.343369 0.409864 0.247833 Sn\n0.001067 0.090136 0.252167 Sn\n0.656631 0.590136 0.752167 Sn\n0.998933 0.909864 0.747833 Sn\n0.998933 0.747833 0.909864 Sn\n0.001067 0.252167 0.090136 Sn\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Sn"
],
"chemical_system": "Na-Sn-Zn",
"density": 4.526630132273385,
"density_atomic": 0.03924672736292487,
"volume": 4382.53101741377,
"volume_molar": 15.34431318135566,
"formula_full": "Na64 Zn44 Sn64",
"formula_reduced": "Na16Zn11Sn16",
"formula_anonymous": "A11B16C16",
"energy": -423.5226022599999,
"energy_per_atom": -2.4623407108139532,
"energy_above_hull": null,
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"band_gap": 0.0396999999999994,
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