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{
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{
"id": "mp-1193084",
"created_at": "2022-09-04T14:44:19.670926Z",
"structure_string": "Ba2 Y4 Si4 O14 F4\n1.0\n5.226767 0.000000 0.000000\n-2.517977 6.442472 0.000000\n-2.491029 -1.639810 11.496350\nBa Y Si O F\n2 4 4 14 4\ndirect\n0.595563 0.381557 0.749830 Ba\n0.404437 0.618443 0.250170 Ba\n0.325311 0.797796 0.876820 Y\n0.674689 0.202204 0.123180 Y\n0.182228 0.805414 0.544213 Y\n0.817772 0.194586 0.455787 Y\n0.771796 0.931426 0.718244 Si\n0.228204 0.068574 0.281756 Si\n0.128406 0.248692 0.934119 Si\n0.871594 0.751308 0.065881 Si\n0.818443 0.069461 0.847417 O\n0.181557 0.930539 0.152583 O\n0.373738 0.147561 0.944367 O\n0.626262 0.852439 0.055633 O\n0.073838 0.297573 0.059699 O\n0.926162 0.702427 0.940301 O\n0.204667 0.446166 0.859884 O\n0.795333 0.553834 0.140116 O\n0.477203 0.727767 0.710164 O\n0.522797 0.272233 0.289836 O\n0.673120 0.058086 0.616537 O\n0.326880 0.941914 0.383463 O\n0.049238 0.878286 0.715897 O\n0.950762 0.121714 0.284103 O\n0.788362 0.827630 0.443253 F\n0.211638 0.172370 0.556747 F\n0.167824 0.518732 0.435317 F\n0.832176 0.481268 0.564683 F\n",
"nsites": 28,
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"Y",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-O-Si-Y",
"density": 4.472219203953771,
"density_atomic": 0.07232898555832826,
"volume": 387.1200430071007,
"volume_molar": 8.326040678592909,
"formula_full": "Ba2 Y4 Si4 O14 F4",
"formula_reduced": "BaY2Si2O7F2",
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"updated_at": "2021-11-28T01:36:26.313000Z",
"spacegroup": 2
},
{
"id": "mp-1010",
"created_at": "2022-09-04T14:44:40.930288Z",
"structure_string": "Mn1 B4\n1.0\n-1.477112 2.316516 2.686852\n1.477112 -2.316516 2.686852\n1.477112 2.316516 -2.686852\nMn B\n1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.543589 0.340641 0.202948 B\n0.137693 0.340641 0.797052 B\n0.456411 0.659359 0.797052 B\n0.862307 0.659359 0.202948 B\n",
"nsites": 5,
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"elements": [
"Mn",
"B"
],
"chemical_system": "B-Mn",
"density": 4.433316164878017,
"density_atomic": 0.13596199787703067,
"volume": 36.774981818979995,
"volume_molar": 4.429282339206767,
"formula_full": "Mn1 B4",
"formula_reduced": "MnB4",
"formula_anonymous": "AB4",
"energy": -37.23965215,
"energy_per_atom": -7.4479304299999995,
"energy_above_hull": null,
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"energy_uncorrected": -37.23965215,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.5681094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.161000Z",
"spacegroup": 71
},
{
"id": "mp-1195977",
"created_at": "2022-09-04T14:44:19.636122Z",
"structure_string": "Cs4 Ca4 P12 H8 O40\n1.0\n-8.216436 -0.000007 4.206144\n-0.015642 0.000003 -10.125786\n-0.000008 -12.473689 0.000004\nCs Ca P H O\n4 4 12 8 40\ndirect\n0.922976 0.453369 0.791315 Cs\n0.077026 0.046633 0.291316 Cs\n0.077022 0.546631 0.208685 Cs\n0.922974 0.953367 0.708685 Cs\n0.401707 0.212234 0.601881 Ca\n0.598290 0.287763 0.101886 Ca\n0.598288 0.787762 0.398113 Ca\n0.401709 0.712237 0.898118 Ca\n0.897767 0.662306 0.481291 P\n0.102233 0.837695 0.981292 P\n0.102233 0.337695 0.518708 P\n0.897767 0.162306 0.018710 P\n0.319925 0.634819 0.612704 P\n0.680078 0.865182 0.112704 P\n0.680076 0.365182 0.387295 P\n0.319924 0.134819 0.887298 P\n0.259707 0.348167 0.017038 P\n0.740293 0.151831 0.517037 P\n0.740294 0.651832 0.982963 P\n0.259707 0.848168 0.482962 P\n0.444746 0.515485 0.236672 H\n0.555254 0.984515 0.736673 H\n0.555254 0.484515 0.763327 H\n0.444746 0.015485 0.263327 H\n0.356762 0.477372 0.347784 H\n0.643238 0.022628 0.847785 H\n0.643238 0.522628 0.652216 H\n0.356762 0.977372 0.152216 H\n0.113047 0.339340 0.398745 O\n0.886953 0.160660 0.898745 O\n0.886952 0.660660 0.601255 O\n0.113048 0.839341 0.101255 O\n0.181761 0.263354 0.583007 O\n0.818239 0.236646 0.083008 O\n0.818239 0.736646 0.416993 O\n0.181762 0.763354 0.916993 O\n0.155983 0.504520 0.562485 O\n0.844018 0.995480 0.062485 O\n0.844018 0.495482 0.437514 O\n0.155984 0.004520 0.937515 O\n0.315444 0.114200 0.768503 O\n0.684556 0.385800 0.268502 O\n0.684556 0.885799 0.231496 O\n0.315446 0.614201 0.731497 O\n0.533861 0.846823 0.049834 O\n0.466138 0.653177 0.549832 O\n0.466138 0.153177 0.950167 O\n0.533861 0.346823 0.450167 O\n0.718643 0.224982 0.406662 O\n0.281357 0.275017 0.906663 O\n0.281357 0.775017 0.593337 O\n0.718642 0.724983 0.093338 O\n0.750601 0.013395 0.485969 O\n0.249399 0.486605 0.985970 O\n0.249399 0.986605 0.514031 O\n0.750602 0.513396 0.014032 O\n0.619358 0.645750 0.899388 O\n0.380644 0.854249 0.399389 O\n0.380644 0.354250 0.100612 O\n0.619355 0.145750 0.600611 O\n0.085093 0.227967 0.062358 O\n0.914907 0.272033 0.562357 O\n0.914907 0.772033 0.937643 O\n0.085094 0.727967 0.437643 O\n0.423930 0.060327 0.199197 O\n0.576067 0.439672 0.699196 O\n0.576069 0.939672 0.800803 O\n0.423930 0.560328 0.300803 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Cs",
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-Cs-H-O-P",
"density": 2.7366280600617463,
"density_atomic": 0.06547243256716007,
"volume": 1038.6050637456797,
"volume_molar": 9.197979246948906,
"formula_full": "Cs4 Ca4 P12 H8 O40",
"formula_reduced": "CsCaP3(HO5)2",
"formula_anonymous": "ABC2D3E10",
"energy": -478.39177723,
"energy_per_atom": -7.035173194558824,
"energy_above_hull": null,
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"energy_uncorrected": -450.91177723,
"band_gap": 5.1519,
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"is_magnetic": false,
"total_magnetization": 0.0003813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.182000Z",
"spacegroup": 14
},
{
"id": "mp-1227972",
"created_at": "2022-09-04T14:44:19.666696Z",
"structure_string": "Ce4 Cu5 Sb8\n1.0\n4.528562 0.000000 0.000000\n0.000000 4.528562 0.000000\n0.000000 0.000000 19.903095\nCe Cu Sb\n4 5 8\ndirect\n0.500000 0.500000 0.375852 Ce\n0.500000 0.500000 0.865412 Ce\n0.000000 0.000000 0.124307 Ce\n0.000000 0.000000 0.625458 Ce\n0.500000 0.000000 0.253293 Cu\n0.500000 0.000000 0.748577 Cu\n0.000000 0.500000 0.253293 Cu\n0.000000 0.500000 0.748577 Cu\n0.500000 0.500000 0.060585 Cu\n0.500000 0.000000 0.990946 Sb\n0.500000 0.000000 0.500100 Sb\n0.000000 0.500000 0.990946 Sb\n0.000000 0.500000 0.500100 Sb\n0.500000 0.500000 0.184988 Sb\n0.500000 0.500000 0.672149 Sb\n0.000000 0.000000 0.330384 Sb\n0.000000 0.000000 0.824882 Sb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Sb"
],
"chemical_system": "Ce-Cu-Sb",
"density": 7.535517386137784,
"density_atomic": 0.0416492964348327,
"volume": 408.17016024746897,
"volume_molar": 14.459165641423615,
"formula_full": "Ce4 Cu5 Sb8",
"formula_reduced": "Ce4Cu5Sb8",
"formula_anonymous": "A4B5C8",
"energy": -88.28034138,
"energy_per_atom": -5.192961257647059,
"energy_above_hull": null,
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"energy_uncorrected": -86.74434138,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.919000Z",
"spacegroup": 99
},
{
"id": "mp-1201073",
"created_at": "2022-09-04T14:44:19.672117Z",
"structure_string": "Cu16 H24 Cl8 O24\n1.0\n9.200387 0.000000 0.000000\n-1.085408 9.150075 0.000000\n-1.151843 -1.172278 9.153298\nCu H Cl O\n16 24 8 24\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.250148 0.760841 0.001421 Cu\n0.749852 0.239159 0.998579 Cu\n0.752623 0.999399 0.262254 Cu\n0.247377 0.000601 0.737746 Cu\n0.001824 0.252462 0.749375 Cu\n0.998176 0.747538 0.250625 Cu\n0.492998 0.748330 0.745976 Cu\n0.507002 0.251670 0.254024 Cu\n0.753820 0.737704 0.505733 Cu\n0.246180 0.262296 0.494267 Cu\n0.748109 0.497366 0.757777 Cu\n0.251891 0.502634 0.242223 Cu\n0.474276 0.765974 0.473284 H\n0.525724 0.234026 0.526716 H\n0.476939 0.478311 0.789173 H\n0.523061 0.521689 0.210827 H\n0.768872 0.460646 0.481929 H\n0.231128 0.539354 0.518071 H\n0.526098 0.730352 0.019344 H\n0.473902 0.269648 0.980656 H\n0.515950 0.017816 0.700242 H\n0.484050 0.982184 0.299758 H\n0.771198 0.963347 0.987645 H\n0.228802 0.036653 0.012355 H\n0.981899 0.798647 0.987141 H\n0.018101 0.201353 0.012859 H\n0.029946 0.527044 0.738020 H\n0.970054 0.472956 0.261980 H\n0.730395 0.521296 0.029287 H\n0.269605 0.478704 0.970713 H\n0.734152 0.018123 0.534684 H\n0.265848 0.981877 0.465316 H\n0.966960 0.974973 0.760680 H\n0.033040 0.025027 0.239320 H\n0.021498 0.697079 0.513465 H\n0.978502 0.302921 0.486535 H\n0.817007 0.818552 0.815627 Cl\n0.182993 0.181448 0.184373 Cl\n0.184230 0.683149 0.684742 Cl\n0.815770 0.316851 0.315258 Cl\n0.682729 0.687818 0.176070 Cl\n0.317271 0.312182 0.823930 Cl\n0.681718 0.185626 0.676249 Cl\n0.318282 0.814374 0.323751 Cl\n0.449223 0.952181 0.748173 O\n0.550777 0.047819 0.251827 O\n0.946050 0.731541 0.444089 O\n0.053950 0.268459 0.555911 O\n0.777069 0.452584 0.964356 O\n0.222931 0.547416 0.035644 O\n0.054094 0.761773 0.057344 O\n0.945906 0.238227 0.942656 O\n0.725082 0.033890 0.051495 O\n0.274918 0.966110 0.948505 O\n0.037861 0.042777 0.717373 O\n0.962139 0.957223 0.282627 O\n0.456875 0.778435 0.954524 O\n0.543125 0.221565 0.045476 O\n0.778521 0.948953 0.467892 O\n0.221479 0.051047 0.532108 O\n0.959729 0.459525 0.781714 O\n0.040271 0.540475 0.218286 O\n0.547415 0.549033 0.750861 O\n0.452585 0.450967 0.249139 O\n0.542969 0.721093 0.542623 O\n0.457031 0.278907 0.457377 O\n0.723324 0.528887 0.548027 O\n0.276676 0.471113 0.451973 O\n",
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"volume": 770.5633539671771,
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"formula_full": "Cu16 H24 Cl8 O24",
"formula_reduced": "Cu2H3ClO3",
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"energy": -357.66318593000005,
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"spacegroup": 2
},
{
"id": "mp-865171",
"created_at": "2022-09-04T14:44:19.673828Z",
"structure_string": "Yb2 Hg6\n1.0\n3.337727 -5.781113 0.000000\n3.337727 5.781113 0.000000\n0.000000 0.000000 5.201621\nYb Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.165698 0.331395 0.250000 Hg\n0.668605 0.834302 0.250000 Hg\n0.165698 0.834302 0.250000 Hg\n0.834302 0.668605 0.750000 Hg\n0.331395 0.165698 0.750000 Hg\n0.834302 0.165698 0.750000 Hg\n",
"nsites": 8,
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],
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"volume": 200.7386371904428,
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"formula_full": "Yb2 Hg6",
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"energy": -8.52236894,
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"updated_at": "2021-11-28T01:36:35.061000Z",
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{
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