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{
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"results": [
{
"id": "mp-775265",
"created_at": "2022-09-04T14:48:10.609603Z",
"structure_string": "Li8 Mn12 F32\n1.0\n9.552700 0.000000 0.000000\n0.000000 6.864314 0.000000\n0.000000 0.382959 11.382092\nLi Mn F\n8 12 32\ndirect\n0.055279 0.901426 0.856942 Li\n0.444721 0.901426 0.356942 Li\n0.606728 0.588488 0.859762 Li\n0.893272 0.588488 0.359762 Li\n0.106728 0.411512 0.640238 Li\n0.393272 0.411512 0.140238 Li\n0.555279 0.098574 0.643058 Li\n0.944721 0.098574 0.143058 Li\n0.196642 0.907403 0.566350 Mn\n0.303358 0.907403 0.066350 Mn\n0.843703 0.760398 0.643756 Mn\n0.656297 0.760398 0.143756 Mn\n0.454026 0.610264 0.623460 Mn\n0.045974 0.610264 0.123460 Mn\n0.954026 0.389736 0.876540 Mn\n0.545974 0.389736 0.376540 Mn\n0.343703 0.239602 0.856244 Mn\n0.156297 0.239602 0.356244 Mn\n0.696642 0.092597 0.933650 Mn\n0.803358 0.092597 0.433650 Mn\n0.247437 0.960914 0.890986 F\n0.252563 0.960914 0.390986 F\n0.402448 0.918872 0.625565 F\n0.097552 0.918872 0.125565 F\n0.039549 0.872231 0.690906 F\n0.460451 0.872231 0.190906 F\n0.616299 0.799092 0.963364 F\n0.883701 0.799092 0.463364 F\n0.991897 0.672132 0.938808 F\n0.650507 0.676154 0.704139 F\n0.508103 0.672132 0.438808 F\n0.849493 0.676154 0.204139 F\n0.233122 0.604377 0.582609 F\n0.266878 0.604377 0.082609 F\n0.425429 0.511033 0.806533 F\n0.074571 0.511033 0.306533 F\n0.925429 0.488967 0.693467 F\n0.574571 0.488967 0.193467 F\n0.733122 0.395623 0.917391 F\n0.766878 0.395623 0.417391 F\n0.150507 0.323846 0.795861 F\n0.491897 0.327868 0.561192 F\n0.349493 0.323846 0.295861 F\n0.008103 0.327868 0.061192 F\n0.116299 0.200908 0.536636 F\n0.383701 0.200908 0.036636 F\n0.539549 0.127769 0.809094 F\n0.960451 0.127769 0.309094 F\n0.902448 0.081128 0.874435 F\n0.597552 0.081128 0.374435 F\n0.747437 0.039086 0.609014 F\n0.752563 0.039086 0.109014 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.94290375449849,
"density_atomic": 0.06967195087983213,
"volume": 746.3548722740356,
"volume_molar": 8.643565572588585,
"formula_full": "Li8 Mn12 F32",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -341.22251608,
"energy_per_atom": -6.561971463076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -306.42251608,
"band_gap": 2.7261,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.518000Z",
"spacegroup": 14
},
{
"id": "mp-632532",
"created_at": "2022-09-04T14:48:09.862709Z",
"structure_string": "Yb4 S6\n1.0\n5.526868 4.204824 0.000000\n-5.526868 4.204824 0.000000\n0.000000 3.083359 4.825842\nYb S\n4 6\ndirect\n0.568443 0.834724 0.792477 Yb\n0.431557 0.165276 0.207523 Yb\n0.834724 0.568443 0.292477 Yb\n0.165276 0.431557 0.707523 Yb\n0.187691 0.430859 0.205856 S\n0.883208 0.116792 0.250000 S\n0.569141 0.812309 0.294144 S\n0.812309 0.569141 0.794144 S\n0.116792 0.883208 0.750000 S\n0.430859 0.187691 0.705856 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 6.548494620894174,
"density_atomic": 0.04458307205557151,
"volume": 224.3003799185325,
"volume_molar": 13.5076846039088,
"formula_full": "Yb4 S6",
"formula_reduced": "Yb2S3",
"formula_anonymous": "A2B3",
"energy": -50.01650783000001,
"energy_per_atom": -5.0016507830000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -46.99850783000001,
"band_gap": 1.5016999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.521000Z",
"spacegroup": 15
},
{
"id": "mp-557980",
"created_at": "2022-09-04T14:48:07.909022Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n12.399050 0.000000 0.000000\n0.000000 7.174622 0.000000\n0.000000 2.726751 8.991120\nCu S Br N\n4 16 4 16\ndirect\n0.832100 0.871873 0.419867 Cu\n0.167900 0.128127 0.580133 Cu\n0.332100 0.628127 0.580133 Cu\n0.667900 0.371873 0.419867 Cu\n0.923279 0.239202 0.151707 S\n0.893148 0.624575 0.758702 S\n0.423279 0.260798 0.848293 S\n0.425129 0.477765 0.310723 S\n0.393148 0.875425 0.241298 S\n0.616955 0.309850 0.977642 S\n0.106852 0.375425 0.241298 S\n0.076721 0.760798 0.848293 S\n0.574871 0.522235 0.689277 S\n0.074871 0.977765 0.310723 S\n0.883045 0.809850 0.977642 S\n0.576721 0.739202 0.151707 S\n0.383045 0.690150 0.022358 S\n0.606852 0.124575 0.758702 S\n0.925129 0.022235 0.689277 S\n0.116955 0.190150 0.022358 S\n0.161807 0.453877 0.614166 Br\n0.338193 0.953877 0.614166 Br\n0.838193 0.546123 0.385834 Br\n0.661807 0.046123 0.385834 Br\n0.987280 0.228526 0.004010 N\n0.512720 0.728526 0.004010 N\n0.445576 0.471316 0.721170 N\n0.487280 0.271474 0.995990 N\n0.377880 0.659871 0.365884 N\n0.664752 0.142720 0.908671 N\n0.122120 0.159871 0.365884 N\n0.622120 0.340129 0.634116 N\n0.945576 0.028684 0.278830 N\n0.877880 0.840129 0.634116 N\n0.054424 0.971316 0.721170 N\n0.012720 0.771474 0.995990 N\n0.835248 0.642720 0.908671 N\n0.335248 0.857280 0.091329 N\n0.554424 0.528684 0.278830 N\n0.164752 0.357280 0.091329 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"S",
"Br",
"N"
],
"chemical_system": "Br-Cu-N-S",
"density": 2.7216549675236776,
"density_atomic": 0.050010219542770046,
"volume": 799.8365207293473,
"volume_molar": 12.041820282051969,
"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
"energy": -215.95146017,
"energy_per_atom": -5.398786504249999,
"energy_above_hull": null,
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"energy_uncorrected": -208.03946017,
"band_gap": 0.5752000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.522000Z",
"spacegroup": 14
},
{
"id": "mp-1066581",
"created_at": "2022-09-04T14:48:14.819606Z",
"structure_string": "V1 Ga1 Fe1 Co1\n1.0\n0.000000 2.868984 2.868984\n2.868984 0.000000 2.868984\n2.868984 2.868984 0.000000\nV Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n",
"nsites": 4,
"nelements": 4,
"elements": [
"V",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-V",
"density": 8.277895572126218,
"density_atomic": 0.08469262951505399,
"volume": 47.229611630950785,
"volume_molar": 7.110584232042971,
"formula_full": "V1 Ga1 Fe1 Co1",
"formula_reduced": "VGaFeCo",
"formula_anonymous": "ABCD",
"energy": -28.79978646,
"energy_per_atom": -7.199946615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -28.79978646,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9927187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.523000Z",
"spacegroup": 216
},
{
"id": "mp-761940",
"created_at": "2022-09-04T14:48:11.432677Z",
"structure_string": "Li8 Mn4 Co12 O32\n1.0\n5.745395 5.737984 0.000000\n-5.745395 5.737984 0.000000\n0.000000 0.020075 8.117843\nLi Mn Co O\n8 4 12 32\ndirect\n0.997421 0.748855 0.871773 Li\n0.251145 0.002579 0.128227 Li\n0.752619 0.494952 0.122007 Li\n0.496679 0.754895 0.377247 Li\n0.003008 0.253954 0.370998 Li\n0.746046 0.996992 0.629002 Li\n0.245105 0.503321 0.622753 Li\n0.505048 0.247381 0.877993 Li\n0.374786 0.625214 0.000000 Mn\n0.873467 0.879006 0.246001 Mn\n0.625552 0.374448 0.500000 Mn\n0.120994 0.126533 0.753999 Mn\n0.624322 0.876363 0.000439 Co\n0.874363 0.125637 0.000000 Co\n0.123637 0.375678 0.999561 Co\n0.624831 0.125401 0.248975 Co\n0.375569 0.374856 0.249700 Co\n0.124777 0.624705 0.249541 Co\n0.374129 0.124189 0.500126 Co\n0.124453 0.875547 0.500000 Co\n0.875811 0.625871 0.499874 Co\n0.375295 0.875223 0.750459 Co\n0.625144 0.624431 0.750300 Co\n0.874599 0.375169 0.751025 Co\n0.387747 0.862133 0.988489 O\n0.614235 0.635222 0.983417 O\n0.889730 0.360345 0.985132 O\n0.862323 0.886127 0.012955 O\n0.113873 0.137677 0.987045 O\n0.639655 0.110270 0.014868 O\n0.364778 0.385765 0.016583 O\n0.137867 0.612253 0.011511 O\n0.637732 0.888219 0.238243 O\n0.862597 0.112957 0.238540 O\n0.140196 0.394471 0.235229 O\n0.612504 0.362433 0.263467 O\n0.358446 0.613817 0.238683 O\n0.388756 0.140447 0.266865 O\n0.111939 0.858055 0.263629 O\n0.890554 0.634852 0.266309 O\n0.609657 0.137066 0.490671 O\n0.387582 0.361101 0.486803 O\n0.109368 0.639808 0.483991 O\n0.142250 0.113906 0.511022 O\n0.886094 0.857750 0.488978 O\n0.360192 0.890632 0.516009 O\n0.638899 0.612418 0.513197 O\n0.862934 0.390343 0.509329 O\n0.365148 0.109446 0.733691 O\n0.141945 0.888061 0.736371 O\n0.859553 0.611244 0.733135 O\n0.386183 0.641554 0.761317 O\n0.637567 0.387496 0.736533 O\n0.605529 0.859804 0.764771 O\n0.887043 0.137403 0.761460 O\n0.111781 0.362268 0.761757 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.636425938543257,
"density_atomic": 0.1046256474584272,
"volume": 535.2416100674693,
"volume_molar": 5.755893422205952,
"formula_full": "Li8 Mn4 Co12 O32",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -389.57371727,
"energy_per_atom": -6.956673522678571,
"energy_above_hull": null,
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"energy_uncorrected": -341.26171727,
"band_gap": 0.0,
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"total_magnetization": 15.999948,
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"updated_at": "2021-11-28T01:38:27.526000Z",
"spacegroup": 5
},
{
"id": "mp-1233500",
"created_at": "2022-09-04T14:48:08.302156Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.487719 -0.077870 0.230649\n2.450029 7.024784 0.179048\n2.937872 2.227044 9.453004\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.419637 0.493485 0.285768 K\n0.570393 0.464135 0.718747 K\n0.764708 0.864435 0.042065 Mg\n0.010828 0.479238 0.986255 Mn\n0.500183 0.990508 0.506681 Mn\n0.274479 0.126653 0.205056 P\n0.159497 0.313316 0.687996 P\n0.122021 0.896653 0.776068 P\n0.870643 0.104571 0.231594 P\n0.827928 0.680805 0.315922 P\n0.740083 0.886717 0.783569 P\n0.996180 0.492275 0.517456 H\n0.455207 0.030292 0.007713 H\n0.085650 0.035665 0.260612 O\n0.973906 0.429769 0.628309 O\n0.234971 0.325443 0.102394 O\n0.098138 0.111394 0.790118 O\n0.345019 0.105628 0.332622 O\n0.182076 0.406627 0.792246 O\n0.337895 0.268623 0.570424 O\n0.065774 0.782751 0.932571 O\n0.433454 0.973558 0.114777 O\n0.722467 0.148641 0.363444 O\n0.313371 0.822016 0.683487 O\n0.654288 0.053302 0.864372 O\n0.863096 0.252618 0.089865 O\n0.646983 0.716497 0.434095 O\n0.797515 0.611813 0.197972 O\n0.650892 0.890897 0.671005 O\n0.851474 0.908147 0.205565 O\n0.758919 0.695630 0.905705 O\n0.016100 0.580404 0.362314 O\n0.959930 0.914639 0.697496 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
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"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.4283483093742873,
"density_atomic": 0.06700514437457601,
"volume": 492.4994984791242,
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"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -244.03580589,
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"band_gap": 3.836,
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"updated_at": "2021-11-28T01:38:27.531000Z",
"spacegroup": 1
},
{
"id": "mp-8039",
"created_at": "2022-09-04T14:48:07.737535Z",
"structure_string": "Al1 F3\n1.0\n3.639829 0.000000 0.000000\n0.000000 3.639829 0.000000\n0.000000 0.000000 3.639829\nAl F\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 4,
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"elements": [
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"F"
],
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"density": 2.891779724992506,
"density_atomic": 0.08295012574367396,
"volume": 48.22174727450673,
"volume_molar": 7.259953744505647,
"formula_full": "Al1 F3",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -24.95885924,
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"energy_uncorrected": -23.57285924,
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"updated_at": "2021-11-28T01:38:27.535000Z",
"spacegroup": 221
},
{
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