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{
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{
"id": "mp-752928",
"created_at": "2022-09-04T14:47:44.017228Z",
"structure_string": "Li2 Co2 S4\n1.0\n4.501807 0.000000 0.000000\n0.000000 3.412532 0.000000\n0.000000 0.062995 7.804028\nLi Co S\n2 2 4\ndirect\n0.250000 0.015755 0.124063 Li\n0.750000 0.984245 0.875937 Li\n0.750000 0.757259 0.370123 Co\n0.250000 0.242741 0.629877 Co\n0.750000 0.259943 0.174134 S\n0.250000 0.750912 0.443972 S\n0.750000 0.249088 0.556028 S\n0.250000 0.740057 0.825866 S\n",
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{
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"structure_string": "Al4 Hg2 O8\n1.0\n0.000000 4.281905 4.281905\n4.281905 0.000000 4.281905\n4.281905 4.281905 0.000000\nAl Hg O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.397490 0.807529 0.397490 O\n0.397490 0.397490 0.807529 O\n0.852510 0.442471 0.852510 O\n0.852510 0.852510 0.442471 O\n0.852510 0.852510 0.852510 O\n0.442471 0.852510 0.852510 O\n0.807529 0.397490 0.397490 O\n0.397490 0.397490 0.397490 O\n",
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"Hg",
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"density": 6.737775668397361,
"density_atomic": 0.08916346905474382,
"volume": 157.0149765191886,
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"formula_full": "Al4 Hg2 O8",
"formula_reduced": "Al2HgO4",
"formula_anonymous": "AB2C4",
"energy": -90.77839864,
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"spacegroup": 227
},
{
"id": "mp-1184330",
"created_at": "2022-09-04T14:47:44.061442Z",
"structure_string": "Eu1 Cd1 Ag2\n1.0\n0.000000 3.640606 3.640606\n3.640606 0.000000 3.640606\n3.640606 3.640606 0.000000\nEu Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"chemical_system": "Ag-Cd-Eu",
"density": 8.26114183276324,
"density_atomic": 0.041448512967962904,
"volume": 96.50527156647932,
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"formula_full": "Eu1 Cd1 Ag2",
"formula_reduced": "EuCdAg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:19.213000Z",
"spacegroup": 225
},
{
"id": "mp-1200568",
"created_at": "2022-09-04T14:47:44.062954Z",
"structure_string": "Zn18 S18\n1.0\n-1.938662 -3.357861 0.000000\n1.938662 -3.357861 0.000000\n0.000000 -2.238574 56.511004\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000017 Zn\n0.944437 0.944437 0.166690 Zn\n0.888885 0.888885 0.333346 Zn\n0.833326 0.833326 0.500021 Zn\n0.796273 0.796273 0.611181 Zn\n0.722218 0.722218 0.833347 Zn\n0.648146 0.648146 0.055563 Zn\n0.574069 0.574069 0.277794 Zn\n0.537031 0.537031 0.388906 Zn\n0.481449 0.481449 0.555654 Zn\n0.425922 0.425922 0.722233 Zn\n0.351850 0.351850 0.944450 Zn\n0.296295 0.296295 0.111115 Zn\n0.259250 0.259250 0.222251 Zn\n0.185185 0.185185 0.444444 Zn\n0.111104 0.111104 0.666687 Zn\n0.074071 0.074071 0.777788 Zn\n0.037033 0.037033 0.888901 Zn\n0.986123 0.986123 0.041632 S\n0.930556 0.930556 0.208332 S\n0.874998 0.874998 0.375005 S\n0.819464 0.819464 0.541608 S\n0.782419 0.782419 0.652742 S\n0.708336 0.708336 0.874992 S\n0.634275 0.634275 0.097174 S\n0.560207 0.560207 0.319380 S\n0.523162 0.523162 0.430513 S\n0.467551 0.467551 0.597347 S\n0.412047 0.412047 0.763860 S\n0.337963 0.337963 0.986112 S\n0.282436 0.282436 0.152691 S\n0.245383 0.245383 0.263852 S\n0.171314 0.171314 0.486058 S\n0.097251 0.097251 0.708248 S\n0.060215 0.060215 0.819354 S\n0.023173 0.023173 0.930482 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "S-Zn",
"density": 3.9598848751383615,
"density_atomic": 0.04892993848558435,
"volume": 735.7458667275099,
"volume_molar": 12.307681036170182,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.94938347,
"energy_per_atom": -3.748593985277777,
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"band_gap": 1.9999,
"is_gap_direct": true,
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"total_magnetization": 5.39e-05,
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"updated_at": "2021-11-28T01:38:20.141000Z",
"spacegroup": 160
},
{
"id": "mp-1342876",
"created_at": "2022-09-04T14:47:45.046690Z",
"structure_string": "Ca2 Mn2 Ir2 O12\n1.0\n5.359121 0.000000 0.000000\n0.000000 5.227856 0.000000\n0.000000 5.214395 7.489839\nCa Mn Ir O\n2 2 2 12\ndirect\n0.690525 0.766192 0.748499 Ca\n0.309475 0.766192 0.248499 Ca\n0.756479 0.002225 0.001324 Mn\n0.243521 0.002225 0.501324 Mn\n0.757849 0.500861 0.500101 Ir\n0.242151 0.500861 0.000101 Ir\n0.741317 0.662143 0.248629 O\n0.455746 0.839458 0.958398 O\n0.456437 0.254661 0.541163 O\n0.949604 0.748995 0.953414 O\n0.956661 0.153374 0.547169 O\n0.230095 0.337043 0.251448 O\n0.258683 0.662143 0.748629 O\n0.544254 0.839458 0.458398 O\n0.543563 0.254661 0.041163 O\n0.043339 0.153374 0.047169 O\n0.050396 0.748995 0.453414 O\n0.769905 0.337043 0.751448 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Mn-O",
"density": 6.065244346728802,
"density_atomic": 0.08577936826116232,
"volume": 209.84066873980143,
"volume_molar": 7.020500246242311,
"formula_full": "Ca2 Mn2 Ir2 O12",
"formula_reduced": "CaMnIrO6",
"formula_anonymous": "ABCD6",
"energy": -131.08412048,
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"updated_at": "2021-11-28T01:38:23.162000Z",
"spacegroup": 7
},
{
"id": "mp-1194142",
"created_at": "2022-09-04T14:47:43.646501Z",
"structure_string": "Cs4 Tb4 Si4 S16\n1.0\n6.397462 0.000000 0.000000\n0.000000 6.742069 0.000000\n0.000000 0.000000 17.842040\nCs Tb Si S\n4 4 4 16\ndirect\n0.502568 0.492657 0.967886 Cs\n0.997432 0.507343 0.467886 Cs\n0.002568 0.007343 0.032114 Cs\n0.497432 0.992657 0.532114 Cs\n0.292505 0.482031 0.228233 Tb\n0.207495 0.517969 0.728233 Tb\n0.792505 0.017969 0.771767 Tb\n0.707495 0.982031 0.271767 Tb\n0.789890 0.516496 0.166763 Si\n0.710110 0.483504 0.666763 Si\n0.289890 0.983504 0.833237 Si\n0.210110 0.016496 0.333237 Si\n0.054261 0.512144 0.095753 S\n0.445739 0.487856 0.595753 S\n0.554261 0.987856 0.904247 S\n0.945739 0.012144 0.404247 S\n0.610375 0.430323 0.779398 S\n0.889625 0.569677 0.279398 S\n0.110375 0.069677 0.220602 S\n0.389625 0.930323 0.720602 S\n0.569894 0.749682 0.146566 S\n0.930106 0.250318 0.646566 S\n0.069894 0.750318 0.853434 S\n0.430106 0.249682 0.353434 S\n0.603147 0.253999 0.154690 S\n0.896853 0.746001 0.654690 S\n0.103147 0.246001 0.845310 S\n0.396853 0.753999 0.345310 S\n",
"nsites": 28,
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"elements": [
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"Tb",
"Si",
"S"
],
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"density": 3.8682324250846274,
"density_atomic": 0.03638418195224578,
"volume": 769.5651928288504,
"volume_molar": 16.551535411470997,
"formula_full": "Cs4 Tb4 Si4 S16",
"formula_reduced": "CsTbSiS4",
"formula_anonymous": "ABCD4",
"energy": -158.38938259,
"energy_per_atom": -5.656763663928571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:22.145000Z",
"spacegroup": 19
},
{
"id": "mp-1018164",
"created_at": "2022-09-04T14:47:43.652877Z",
"structure_string": "Pt1 C1\n1.0\n0.000000 2.364768 2.364768\n2.364768 0.000000 2.364768\n2.364768 2.364768 0.000000\nPt C\n1 1\ndirect\n0.250000 0.250000 0.250000 Pt\n0.000000 0.000000 0.000000 C\n",
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"density": 13.00236839292123,
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"volume": 26.448169244537592,
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"formula_full": "Pt1 C1",
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"updated_at": "2021-11-28T01:38:18.576000Z",
"spacegroup": 216
},
{
"id": "mp-1096358",
"created_at": "2022-09-04T14:47:43.730595Z",
"structure_string": "Ti1 Cd1 Cu2\n1.0\n-4.934573 5.166044 7.239351\n4.934573 -5.166044 7.239351\n4.934573 5.166044 -7.239351\nTi Cd Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Cd\n0.237902 0.000000 0.237902 Cu\n0.762098 0.000000 0.762098 Cu\n",
"nsites": 4,
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"volume": 738.1885492812426,
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"formula_full": "Ti1 Cd1 Cu2",
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"updated_at": "2021-11-28T01:38:20.209000Z",
"spacegroup": 71
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{
"id": "mp-20573",
"created_at": "2022-09-04T14:47:43.766798Z",
"structure_string": "Dy3 Mg3 In3\n1.0\n3.769087 -6.528251 0.000000\n3.769087 6.528251 0.000000\n0.000000 0.000000 4.676309\nDy Mg In\n3 3 3\ndirect\n0.565749 0.000000 0.000000 Dy\n0.000000 0.565749 0.000000 Dy\n0.434251 0.434251 0.000000 Dy\n0.757552 0.757552 0.500000 Mg\n0.242448 0.000000 0.500000 Mg\n0.000000 0.242448 0.500000 Mg\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.500000 In\n0.333333 0.666667 0.500000 In\n",
"nsites": 9,
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"density": 6.529329790434231,
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"volume": 230.1262722027933,
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"formula_full": "Dy3 Mg3 In3",
"formula_reduced": "DyMgIn",
"formula_anonymous": "ABC",
"energy": -30.34404251,
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"updated_at": "2021-11-28T01:38:23.123000Z",
"spacegroup": 189
},
{
"id": "mp-1185785",
"created_at": "2022-09-04T14:47:44.277092Z",
"structure_string": "Mg6 Os2\n1.0\n2.953878 -5.116267 0.000000\n2.953878 5.116267 0.000000\n0.000000 0.000000 4.680579\nMg Os\n6 2\ndirect\n0.176623 0.353247 0.250000 Mg\n0.176623 0.823377 0.250000 Mg\n0.646753 0.823377 0.250000 Mg\n0.353247 0.176623 0.750000 Mg\n0.823377 0.176623 0.750000 Mg\n0.823377 0.646753 0.750000 Mg\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
"nsites": 8,
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"elements": [
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],
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"volume": 141.47357572830904,
"volume_molar": 10.649672335704958,
"formula_full": "Mg6 Os2",
"formula_reduced": "Mg3Os",
"formula_anonymous": "AB3",
"energy": -30.67472709,
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"updated_at": "2021-11-28T01:38:22.221000Z",
"spacegroup": 194
},
{
"id": "mp-28037",
"created_at": "2022-09-04T14:47:44.318255Z",
"structure_string": "Mo12 S6 Br12\n1.0\n3.355395 -9.296535 0.000000\n3.355395 9.296535 0.000000\n0.000000 0.000000 12.065929\nMo S Br\n12 6 12\ndirect\n0.744292 0.744292 0.938481 Mo\n0.744292 0.744292 0.561519 Mo\n0.255708 0.255708 0.438481 Mo\n0.255708 0.255708 0.061519 Mo\n0.012341 0.155718 0.898165 Mo\n0.155718 0.012341 0.601835 Mo\n0.987659 0.844282 0.398165 Mo\n0.844282 0.987659 0.101835 Mo\n0.987659 0.844282 0.101835 Mo\n0.844282 0.987659 0.398165 Mo\n0.012341 0.155718 0.601835 Mo\n0.155718 0.012341 0.898165 Mo\n0.380911 0.380911 0.628064 S\n0.380911 0.380911 0.871936 S\n0.619089 0.619089 0.128064 S\n0.619089 0.619089 0.371936 S\n0.911619 0.911619 0.750000 S\n0.088381 0.088381 0.250000 S\n0.974072 0.631125 0.250000 Br\n0.631125 0.974072 0.250000 Br\n0.025928 0.368875 0.750000 Br\n0.368875 0.025928 0.750000 Br\n0.110807 0.395057 0.063454 Br\n0.395057 0.110807 0.436546 Br\n0.395057 0.110807 0.063454 Br\n0.110807 0.395057 0.436546 Br\n0.604943 0.889193 0.563454 Br\n0.889193 0.604943 0.936546 Br\n0.604943 0.889193 0.936546 Br\n0.889193 0.604943 0.563454 Br\n",
"nsites": 30,
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"elements": [
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],
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"density": 5.079215140191505,
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"volume": 752.758248079553,
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"formula_full": "Mo12 S6 Br12",
"formula_reduced": "Mo2SBr2",
"formula_anonymous": "AB2C2",
"energy": -204.93326876,
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"updated_at": "2021-11-28T01:38:18.554000Z",
"spacegroup": 63
},
{
"id": "mp-778009",
"created_at": "2022-09-04T14:47:44.331802Z",
"structure_string": "Li4 Bi24 B12 O56\n1.0\n16.154822 0.000000 0.000000\n0.000000 8.741470 0.000000\n0.000000 8.537325 9.337846\nLi Bi B O\n4 24 12 56\ndirect\n0.891517 0.883059 0.438461 Li\n0.391517 0.116941 0.061539 Li\n0.608483 0.883059 0.938461 Li\n0.108483 0.116941 0.561539 Li\n0.511867 0.655292 0.787423 Bi\n0.672750 0.012622 0.441444 Bi\n0.165203 0.593012 0.833127 Bi\n0.821605 0.555047 0.801636 Bi\n0.996983 0.233242 0.069181 Bi\n0.143923 0.846654 0.432046 Bi\n0.643923 0.153346 0.067954 Bi\n0.496983 0.766758 0.430819 Bi\n0.321605 0.444953 0.698364 Bi\n0.665203 0.406988 0.666873 Bi\n0.011867 0.344708 0.712577 Bi\n0.172750 0.987378 0.058556 Bi\n0.827250 0.012622 0.941444 Bi\n0.988133 0.655292 0.287423 Bi\n0.334797 0.593012 0.333127 Bi\n0.678395 0.555047 0.301636 Bi\n0.503017 0.233242 0.569181 Bi\n0.356077 0.846654 0.932046 Bi\n0.856077 0.153346 0.567954 Bi\n0.003017 0.766758 0.930819 Bi\n0.178395 0.444953 0.198364 Bi\n0.834797 0.406988 0.166873 Bi\n0.327250 0.987378 0.558556 Bi\n0.488133 0.344708 0.212577 Bi\n0.997298 0.793591 0.642814 B\n0.330038 0.463201 0.967950 B\n0.308682 0.034409 0.276848 B\n0.808682 0.965591 0.223152 B\n0.830038 0.536799 0.532050 B\n0.497298 0.206409 0.857186 B\n0.502702 0.793591 0.142814 B\n0.169962 0.463201 0.467950 B\n0.191318 0.034409 0.776848 B\n0.691318 0.965591 0.723152 B\n0.669962 0.536799 0.032050 B\n0.002702 0.206409 0.357186 B\n0.910901 0.541446 0.951456 O\n0.914502 0.854790 0.611970 O\n0.413659 0.473015 0.985417 O\n0.726101 0.440464 0.008410 O\n0.952806 0.172627 0.286015 O\n0.248143 0.092922 0.323713 O\n0.228124 0.721161 0.623365 O\n0.407476 0.708874 0.633522 O\n0.391000 0.054311 0.295009 O\n0.581362 0.061450 0.285187 O\n0.591587 0.697729 0.605148 O\n0.784643 0.051322 0.279550 O\n0.029768 0.696899 0.598259 O\n0.298181 0.368798 0.922016 O\n0.798181 0.631202 0.577984 O\n0.529768 0.303101 0.901741 O\n0.091587 0.302271 0.894852 O\n0.907476 0.291126 0.866478 O\n0.284643 0.948678 0.220450 O\n0.728124 0.278839 0.876635 O\n0.081362 0.938550 0.214813 O\n0.891000 0.945689 0.204991 O\n0.913659 0.526985 0.514583 O\n0.748143 0.907078 0.176287 O\n0.414502 0.145210 0.888030 O\n0.452806 0.827373 0.213985 O\n0.226101 0.559536 0.491590 O\n0.410901 0.458554 0.548544 O\n0.589099 0.541446 0.451456 O\n0.773899 0.440464 0.508410 O\n0.547194 0.172627 0.786015 O\n0.585498 0.854790 0.111970 O\n0.251857 0.092922 0.823713 O\n0.086341 0.473015 0.485417 O\n0.109000 0.054311 0.795009 O\n0.918638 0.061450 0.785187 O\n0.271876 0.721161 0.123365 O\n0.715357 0.051322 0.779550 O\n0.092524 0.708874 0.133522 O\n0.908413 0.697729 0.105148 O\n0.470232 0.696899 0.098259 O\n0.201819 0.368798 0.422016 O\n0.701819 0.631202 0.077984 O\n0.970232 0.303101 0.401741 O\n0.215357 0.948678 0.720450 O\n0.408413 0.302271 0.394852 O\n0.418638 0.938550 0.714813 O\n0.609000 0.945689 0.704991 O\n0.592524 0.291126 0.366478 O\n0.771876 0.278839 0.376635 O\n0.751857 0.907078 0.676287 O\n0.047194 0.827373 0.713985 O\n0.273899 0.559536 0.991590 O\n0.586341 0.526985 0.014583 O\n0.085498 0.145210 0.388030 O\n0.089099 0.458554 0.048544 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 7.642444730308272,
"density_atomic": 0.07280108923367812,
"volume": 1318.6615888652111,
"volume_molar": 8.272047607241198,
"formula_full": "Li4 Bi24 B12 O56",
"formula_reduced": "LiBi6B3O14",
"formula_anonymous": "AB3C6D14",
"energy": -656.5238012799999,
"energy_per_atom": -6.838789596666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.05180128,
"band_gap": 2.5046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.426000Z",
"spacegroup": 14
}
]
}