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{
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{
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{
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"structure_string": "Sr4 Ti10 Al34 O76\n1.0\n5.576042 11.444287 0.000000\n-5.576042 11.444287 0.000000\n0.000000 1.428470 9.747179\nSr Ti Al O\n4 10 34 76\ndirect\n0.186346 0.922645 0.562793 Sr\n0.813654 0.077355 0.437207 Sr\n0.077355 0.813654 0.937207 Sr\n0.922645 0.186346 0.062793 Sr\n0.892542 0.107458 0.750000 Ti\n0.107458 0.892542 0.250000 Ti\n0.567786 0.810409 0.869722 Ti\n0.432214 0.189591 0.130278 Ti\n0.189591 0.432214 0.630278 Ti\n0.810409 0.567786 0.369722 Ti\n0.778341 0.015765 0.134274 Ti\n0.221659 0.984235 0.865726 Ti\n0.984235 0.221659 0.365726 Ti\n0.015765 0.778341 0.634274 Ti\n0.528662 0.265667 0.613059 Al\n0.471338 0.734333 0.386941 Al\n0.734333 0.471338 0.886941 Al\n0.265667 0.528662 0.113059 Al\n0.653720 0.133536 0.866670 Al\n0.346280 0.866464 0.133330 Al\n0.866464 0.346280 0.633330 Al\n0.133536 0.653720 0.366670 Al\n0.622094 0.377906 0.750000 Al\n0.377906 0.622094 0.250000 Al\n0.348332 0.596177 0.585049 Al\n0.651668 0.403823 0.414951 Al\n0.403823 0.651668 0.914951 Al\n0.596177 0.348332 0.085049 Al\n0.394835 0.149495 0.819018 Al\n0.605165 0.850505 0.180982 Al\n0.850505 0.605165 0.680982 Al\n0.149495 0.394835 0.319018 Al\n0.801451 0.805022 0.910589 Al\n0.198549 0.194978 0.089411 Al\n0.194978 0.198549 0.589411 Al\n0.805022 0.801451 0.410589 Al\n0.457717 0.932580 0.591519 Al\n0.542283 0.067420 0.408481 Al\n0.067420 0.542283 0.908481 Al\n0.932580 0.457717 0.091519 Al\n0.675811 0.937566 0.655218 Al\n0.324189 0.062434 0.344782 Al\n0.062434 0.324189 0.844782 Al\n0.937566 0.675811 0.155218 Al\n0.589839 0.615534 0.633589 Al\n0.410161 0.384466 0.366411 Al\n0.384466 0.410161 0.866411 Al\n0.615534 0.589839 0.133589 Al\n0.273447 0.022809 0.690436 O\n0.726553 0.977191 0.309564 O\n0.977191 0.726553 0.809564 O\n0.022808 0.273447 0.190436 O\n0.568507 0.326705 0.918259 O\n0.431493 0.673295 0.081741 O\n0.673295 0.431493 0.581741 O\n0.326705 0.568507 0.418259 O\n0.819512 0.071100 0.919373 O\n0.180488 0.928900 0.080627 O\n0.928900 0.180488 0.580627 O\n0.071100 0.819512 0.419373 O\n0.716800 0.971175 0.808615 O\n0.283200 0.028825 0.191385 O\n0.028825 0.283200 0.691385 O\n0.971175 0.716800 0.308615 O\n0.688381 0.207103 0.696002 O\n0.311619 0.792897 0.303998 O\n0.792897 0.311619 0.803998 O\n0.207103 0.688381 0.196002 O\n0.625121 0.897593 0.506200 O\n0.374879 0.102407 0.493800 O\n0.102407 0.374879 0.993800 O\n0.897593 0.625121 0.006200 O\n0.430319 0.672720 0.555468 O\n0.569681 0.327280 0.444532 O\n0.327280 0.569681 0.944532 O\n0.672720 0.430319 0.055468 O\n0.748343 0.759913 0.763966 O\n0.251657 0.240087 0.236034 O\n0.240087 0.251657 0.736034 O\n0.759913 0.748343 0.263966 O\n0.360019 0.353671 0.547356 O\n0.639981 0.646329 0.452644 O\n0.646329 0.639981 0.952644 O\n0.353671 0.360019 0.047356 O\n0.283227 0.808931 0.836034 O\n0.716773 0.191069 0.163966 O\n0.191069 0.716773 0.663966 O\n0.808931 0.283227 0.336034 O\n0.477623 0.228487 0.797084 O\n0.522377 0.771513 0.202916 O\n0.771513 0.522377 0.702916 O\n0.228487 0.477623 0.297084 O\n0.604758 0.103427 0.046124 O\n0.395242 0.896573 0.953876 O\n0.896573 0.395242 0.453876 O\n0.103427 0.604758 0.546124 O\n0.598924 0.103182 0.552559 O\n0.401076 0.896818 0.447441 O\n0.896818 0.401076 0.947441 O\n0.103182 0.598924 0.052559 O\n0.845502 0.853119 0.555137 O\n0.154498 0.146881 0.444863 O\n0.146881 0.154498 0.944863 O\n0.853119 0.845502 0.055137 O\n0.502290 0.990007 0.743774 O\n0.497710 0.009993 0.256226 O\n0.009993 0.497710 0.756226 O\n0.990007 0.502290 0.243774 O\n0.637060 0.854763 0.000388 O\n0.362940 0.145237 0.999612 O\n0.145237 0.362940 0.499612 O\n0.854763 0.637060 0.500388 O\n0.954720 0.957260 0.164729 O\n0.045280 0.042740 0.835271 O\n0.042740 0.045280 0.335271 O\n0.957260 0.954720 0.664729 O\n0.533343 0.774565 0.697824 O\n0.466657 0.225435 0.302176 O\n0.225435 0.466657 0.802176 O\n0.774565 0.533343 0.197824 O\n0.451644 0.443470 0.692679 O\n0.548356 0.556530 0.307321 O\n0.556530 0.548356 0.807321 O\n0.443470 0.451644 0.192679 O\n",
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"formula_full": "Sr4 Ti10 Al34 O76",
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"spacegroup": 15
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{
"id": "mp-1035174",
"created_at": "2022-09-04T14:39:06.537718Z",
"structure_string": "Li1 Mg14 Bi1 O16\n1.0\n8.677462 0.000000 0.000000\n0.000000 8.677462 0.000000\n0.000000 0.000000 4.370186\nLi Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.241212 0.500000 Mg\n0.000000 0.758788 0.500000 Mg\n0.500000 0.233044 0.500000 Mg\n0.500000 0.766956 0.500000 Mg\n0.241212 -0.000000 0.500000 Mg\n0.233044 0.500000 0.500000 Mg\n0.758788 -0.000000 0.500000 Mg\n0.766956 0.500000 0.500000 Mg\n0.236855 0.236855 0.000000 Mg\n0.236855 0.763145 -0.000000 Mg\n0.763145 0.236855 0.000000 Mg\n0.763145 0.763145 -0.000000 Mg\n0.500000 0.500000 0.000000 Bi\n0.256154 -0.000000 0.000000 O\n0.233767 0.500000 0.000000 O\n0.743846 -0.000000 0.000000 O\n0.766233 0.500000 0.000000 O\n0.252233 0.252233 0.500000 O\n0.252233 0.747767 0.500000 O\n0.747767 0.252233 0.500000 O\n0.747767 0.747767 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.256154 0.000000 O\n0.000000 0.743846 -0.000000 O\n0.500000 0.233767 0.000000 O\n0.500000 0.766233 -0.000000 O\n",
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{
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{
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"structure_string": "Mn4 Zn2 O10\n1.0\n1.839563 -4.847768 0.000000\n1.839563 4.847768 0.000000\n0.000000 0.000000 11.645003\nMn Zn O\n4 2 10\ndirect\n0.780907 0.219093 0.598379 Mn\n0.219093 0.780907 0.401621 Mn\n0.219093 0.780907 0.098379 Mn\n0.780907 0.219093 0.901621 Mn\n0.081995 0.918005 0.750000 Zn\n0.918005 0.081995 0.250000 Zn\n0.302314 0.697686 0.250000 O\n0.697686 0.302314 0.750000 O\n0.764876 0.235124 0.074924 O\n0.235124 0.764876 0.925076 O\n0.235124 0.764876 0.574924 O\n0.764876 0.235124 0.425076 O\n0.958754 0.041246 0.618320 O\n0.041246 0.958754 0.381680 O\n0.958754 0.041246 0.881680 O\n0.041246 0.958754 0.118320 O\n",
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{
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"structure_string": "Tb6 Mg6 Se18\n1.0\n6.929893 0.000000 0.000000\n-3.464946 6.001463 0.000000\n0.000000 0.000000 19.291840\nTb Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.347606 Tb\n0.000000 0.000000 0.652394 Tb\n0.666667 0.333333 0.680939 Tb\n0.666667 0.333333 0.985727 Tb\n0.333333 0.666667 0.014273 Tb\n0.333333 0.666667 0.319061 Tb\n0.000000 0.000000 0.161124 Mg\n0.000000 0.000000 0.838876 Mg\n0.666667 0.333333 0.494457 Mg\n0.666667 0.333333 0.172209 Mg\n0.333333 0.666667 0.827791 Mg\n0.333333 0.666667 0.505543 Mg\n0.993730 0.360169 0.583418 Se\n0.006270 0.639831 0.416582 Se\n0.639831 0.633561 0.583418 Se\n0.360169 0.366439 0.416582 Se\n0.366439 0.006270 0.583418 Se\n0.633561 0.993730 0.416582 Se\n0.660397 0.693502 0.916751 Se\n0.672937 0.973164 0.749915 Se\n0.306498 0.966894 0.916751 Se\n0.026836 0.699772 0.749915 Se\n0.033106 0.339603 0.916751 Se\n0.300228 0.327063 0.749915 Se\n0.327063 0.026836 0.250085 Se\n0.339603 0.306498 0.083249 Se\n0.973164 0.300228 0.250085 Se\n0.693502 0.033106 0.083249 Se\n0.699772 0.672937 0.250085 Se\n0.966894 0.660397 0.083249 Se\n",
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{
"id": "mp-1233743",
"created_at": "2022-09-04T14:39:06.565768Z",
"structure_string": "Mg1 Hg8 N4 O16\n1.0\n5.493889 0.102258 -0.906710\n0.015947 6.890158 -0.593197\n0.203143 -1.212744 13.900770\nMg Hg N O\n1 8 4 16\ndirect\n0.616535 0.255827 0.941541 Mg\n0.448994 0.792850 0.272156 Hg\n0.461334 0.277634 0.264557 Hg\n0.534897 0.289272 0.708833 Hg\n0.538272 0.804004 0.734550 Hg\n0.817582 0.532776 0.542397 Hg\n0.289436 0.896079 0.961175 Hg\n0.145738 0.553265 0.431369 Hg\n0.836669 0.953843 0.062763 Hg\n0.998631 0.035805 0.622801 N\n0.099481 0.416734 0.886493 N\n0.881119 0.464505 0.137126 N\n0.992477 0.035412 0.379203 N\n0.170848 0.513673 0.828987 O\n0.015816 0.217303 0.659749 O\n0.919580 0.395468 0.215814 O\n0.985072 0.861386 0.329083 O\n0.467892 0.001231 0.184896 O\n0.452783 0.557723 0.350742 O\n0.544284 0.090635 0.807890 O\n0.535176 0.535349 0.639274 O\n0.677827 0.417141 0.078584 O\n0.192205 0.126991 0.398451 O\n0.792004 0.953505 0.608963 O\n0.248542 0.331286 0.944917 O\n0.025896 0.576379 0.114387 O\n0.801844 0.111944 0.408662 O\n0.872153 0.405404 0.889760 O\n0.184531 0.939169 0.600083 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Hg",
"N",
"O"
],
"chemical_system": "Hg-Mg-N-O",
"density": 6.1570240317051566,
"density_atomic": 0.05539681190027171,
"volume": 523.495829547147,
"volume_molar": 10.87091576829616,
"formula_full": "Mg1 Hg8 N4 O16",
"formula_reduced": "MgHg8(NO4)4",
"formula_anonymous": "AB4C8D16",
"energy": -139.88940867,
"energy_per_atom": -4.82377271275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.89740867,
"band_gap": 0.4633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.621000Z",
"spacegroup": 1
},
{
"id": "mp-770949",
"created_at": "2022-09-04T14:39:06.015905Z",
"structure_string": "Li4 V2 P2 C2 O14\n1.0\n8.413782 0.108849 0.000270\n0.475832 5.065488 -0.000165\n0.000209 -0.000229 6.450784\nLi V P C O\n4 2 2 2 14\ndirect\n0.100655 0.787130 0.245374 Li\n0.276649 0.269779 0.457959 Li\n0.723367 0.730186 0.957915 Li\n0.899314 0.212799 0.745326 Li\n0.323978 0.799074 0.757693 V\n0.676005 0.200991 0.257553 V\n0.417344 0.730546 0.253092 P\n0.582657 0.269478 0.753027 P\n0.044596 0.679955 0.748461 C\n0.955424 0.320011 0.248424 C\n0.071831 0.929015 0.760293 O\n0.090766 0.401281 0.275295 O\n0.174584 0.516673 0.712643 O\n0.303569 0.789176 0.063841 O\n0.309684 0.844830 0.436792 O\n0.427839 0.137550 0.732087 O\n0.456642 0.428552 0.284867 O\n0.543359 0.571471 0.784888 O\n0.572143 0.862507 0.232063 O\n0.696378 0.210876 0.563720 O\n0.690349 0.155159 0.936672 O\n0.825466 0.483354 0.212573 O\n0.909255 0.598633 0.775258 O\n0.928147 0.070975 0.260206 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.6583812571711274,
"density_atomic": 0.0874005757733812,
"volume": 274.59773334021287,
"volume_molar": 6.890275843965445,
"formula_full": "Li4 V2 P2 C2 O14",
"formula_reduced": "Li2VPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -183.742367,
"energy_per_atom": -7.655931958333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.724367,
"band_gap": 1.9669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0063899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.355000Z",
"spacegroup": 4
},
{
"id": "mp-775891",
"created_at": "2022-09-04T14:39:05.770032Z",
"structure_string": "Mn3 Fe3 Sb2 O16\n1.0\n2.954126 5.164979 0.000000\n-2.954126 5.164979 0.000000\n0.000000 0.219080 9.286849\nMn Fe Sb O\n3 3 2 16\ndirect\n0.829520 0.829520 0.213414 Mn\n0.662307 0.166554 0.711877 Mn\n0.166554 0.662307 0.711877 Mn\n0.829493 0.332244 0.209447 Fe\n0.332244 0.829493 0.209447 Fe\n0.165615 0.165615 0.709417 Fe\n0.666783 0.666783 0.489838 Sb\n0.332319 0.332319 0.990505 Sb\n0.830931 0.333229 0.600944 O\n0.521418 0.521418 0.343691 O\n0.672777 0.672777 0.106918 O\n0.992965 0.992965 0.307010 O\n0.992704 0.992704 0.807731 O\n0.333229 0.830931 0.600944 O\n0.963118 0.529338 0.340538 O\n0.529338 0.963118 0.340538 O\n0.165296 0.165296 0.097847 O\n0.834207 0.834207 0.603939 O\n0.489937 0.041241 0.839501 O\n0.041241 0.489937 0.839501 O\n0.340484 0.340484 0.607889 O\n0.662785 0.164339 0.100209 O\n0.480310 0.480310 0.832695 O\n0.164339 0.662785 0.100209 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Mn-O-Sb",
"density": 4.8741977125067875,
"density_atomic": 0.08468671498083057,
"volume": 283.3974609291737,
"volume_molar": 7.111080836425352,
"formula_full": "Mn3 Fe3 Sb2 O16",
"formula_reduced": "Mn3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -180.69353157,
"energy_per_atom": -7.5288971487500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.92953157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9996215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.917000Z",
"spacegroup": 8
},
{
"id": "mp-1226788",
"created_at": "2022-09-04T14:39:07.305889Z",
"structure_string": "Cd2 Ge2 As2 P2\n1.0\n-2.947913 2.972904 5.621362\n2.947913 -2.972904 5.621362\n2.947913 2.972904 -5.621362\nCd Ge As P\n2 2 2 2\ndirect\n0.869700 0.619700 0.250000 Cd\n0.630300 0.880300 0.750000 Cd\n0.369870 0.119870 0.250000 Ge\n0.130130 0.380130 0.750000 Ge\n0.250000 0.473127 0.223127 As\n0.750000 0.026873 0.276873 As\n0.467074 0.250000 0.717074 P\n0.032926 0.750000 0.782926 P\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cd",
"Ge",
"As",
"P"
],
"chemical_system": "As-Cd-Ge-P",
"density": 4.903373004818047,
"density_atomic": 0.0405969021107787,
"volume": 197.05937113551224,
"volume_molar": 14.833990888189197,
"formula_full": "Cd2 Ge2 As2 P2",
"formula_reduced": "CdGeAsP",
"formula_anonymous": "ABCD",
"energy": -31.89964959,
"energy_per_atom": -3.98745619875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.89964959,
"band_gap": 0.0976999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.887000Z",
"spacegroup": 24
}
]
}