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{
"id": "mp-720486",
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"structure_string": "V4 Cu52 Sn4 As8 S64\n1.0\n10.702174 0.000000 0.000000\n0.000000 10.703569 0.000000\n0.000000 0.000000 21.427917\nV Cu Sn As S\n4 52 4 8 64\ndirect\n0.000060 0.000000 0.000000 V\n0.999940 0.000000 0.500000 V\n0.500000 0.499472 0.250000 V\n0.500000 0.500528 0.750000 V\n0.001009 0.255787 0.999658 Cu\n0.999328 0.001095 0.127873 Cu\n0.001009 0.744213 0.000342 Cu\n0.002082 0.500313 0.124899 Cu\n0.000672 0.998905 0.627873 Cu\n0.998991 0.744213 0.499658 Cu\n0.002082 0.499687 0.875101 Cu\n0.244285 0.498996 0.249824 Cu\n0.244285 0.501004 0.750176 Cu\n0.249874 0.250032 0.125049 Cu\n0.250436 0.247968 0.625234 Cu\n0.250436 0.752032 0.374766 Cu\n0.249874 0.749968 0.874951 Cu\n0.250944 0.000873 0.250493 Cu\n0.250944 0.999127 0.749507 Cu\n0.250932 0.248645 0.374633 Cu\n0.250752 0.748966 0.124209 Cu\n0.250752 0.251034 0.875791 Cu\n0.250932 0.751355 0.625367 Cu\n0.256484 0.000000 0.000000 Cu\n0.256702 0.000000 0.500000 Cu\n0.500000 0.243537 0.250000 Cu\n0.499177 0.499638 0.122184 Cu\n0.500000 0.243594 0.750000 Cu\n0.500823 0.500362 0.622184 Cu\n0.499402 0.249089 0.000627 Cu\n0.500598 0.249089 0.499373 Cu\n0.499177 0.500362 0.877816 Cu\n0.500823 0.499638 0.377816 Cu\n0.499402 0.750911 0.999373 Cu\n0.500000 0.756406 0.250000 Cu\n0.500598 0.750911 0.500627 Cu\n0.500000 0.756463 0.750000 Cu\n0.743298 0.000000 0.000000 Cu\n0.743516 0.000000 0.500000 Cu\n0.749068 0.248645 0.125367 Cu\n0.749248 0.251034 0.624209 Cu\n0.749068 0.751355 0.874633 Cu\n0.749248 0.748966 0.375791 Cu\n0.749056 0.000873 0.249507 Cu\n0.749056 0.999127 0.750493 Cu\n0.750126 0.250032 0.374951 Cu\n0.749564 0.247968 0.874766 Cu\n0.749564 0.752032 0.125234 Cu\n0.750126 0.749968 0.625049 Cu\n0.755715 0.498996 0.250176 Cu\n0.755715 0.501004 0.749824 Cu\n0.997918 0.499687 0.624899 Cu\n0.998991 0.255787 0.500342 Cu\n0.997918 0.500313 0.375101 Cu\n0.000672 0.001095 0.372127 Cu\n0.999328 0.998905 0.872127 Cu\n0.000000 0.250226 0.750000 Sn\n0.250144 0.500000 0.500000 Sn\n0.749856 0.500000 0.000000 Sn\n0.000000 0.749774 0.250000 Sn\n0.000000 0.249766 0.250000 As\n0.249734 0.500000 0.000000 As\n0.500182 0.000272 0.624979 As\n0.499818 0.999728 0.124979 As\n0.499818 0.000272 0.875021 As\n0.500182 0.999728 0.375021 As\n0.750266 0.500000 0.500000 As\n0.000000 0.750234 0.750000 As\n0.120731 0.120373 0.059726 S\n0.120184 0.120371 0.560341 S\n0.120184 0.879629 0.439659 S\n0.120731 0.879627 0.940274 S\n0.124273 0.372174 0.186452 S\n0.130354 0.379015 0.682469 S\n0.130354 0.620985 0.317531 S\n0.124273 0.627826 0.813548 S\n0.127866 0.126985 0.311394 S\n0.134772 0.879093 0.184712 S\n0.134772 0.120907 0.815288 S\n0.127866 0.873015 0.688606 S\n0.127804 0.623601 0.064487 S\n0.120937 0.368740 0.433112 S\n0.127804 0.376399 0.935513 S\n0.120937 0.631260 0.566888 S\n0.380119 0.634562 0.435195 S\n0.372191 0.628056 0.938087 S\n0.372191 0.371944 0.061913 S\n0.380119 0.365438 0.564805 S\n0.373078 0.875714 0.814073 S\n0.371923 0.877657 0.313602 S\n0.373078 0.124286 0.185927 S\n0.371923 0.122343 0.686398 S\n0.376610 0.128334 0.435984 S\n0.376926 0.126640 0.936278 S\n0.376926 0.873360 0.063722 S\n0.376610 0.871666 0.564016 S\n0.380425 0.379334 0.310293 S\n0.379034 0.619967 0.190341 S\n0.380425 0.620666 0.689707 S\n0.379034 0.380033 0.809659 S\n0.619575 0.379334 0.189707 S\n0.620966 0.619967 0.309659 S\n0.620966 0.380033 0.690341 S\n0.619575 0.620666 0.810293 S\n0.623390 0.128334 0.064016 S\n0.623074 0.126640 0.563722 S\n0.623390 0.871666 0.935984 S\n0.623074 0.873360 0.436278 S\n0.626922 0.124286 0.314073 S\n0.628077 0.122343 0.813602 S\n0.626922 0.875714 0.685927 S\n0.628077 0.877657 0.186398 S\n0.619881 0.634562 0.064805 S\n0.627809 0.628056 0.561913 S\n0.627809 0.371944 0.438087 S\n0.619881 0.365438 0.935195 S\n0.872196 0.376399 0.564487 S\n0.879063 0.368740 0.066888 S\n0.872196 0.623601 0.435513 S\n0.879063 0.631260 0.933112 S\n0.872134 0.126985 0.188606 S\n0.865228 0.879093 0.315288 S\n0.865228 0.120907 0.684712 S\n0.872134 0.873015 0.811394 S\n0.875727 0.372174 0.313548 S\n0.869646 0.620985 0.182469 S\n0.869646 0.379015 0.817531 S\n0.875727 0.627826 0.686452 S\n0.879269 0.120373 0.440274 S\n0.879816 0.879629 0.060341 S\n0.879269 0.879627 0.559726 S\n0.879816 0.120371 0.939659 S\n",
"nsites": 132,
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"elements": [
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"Cu",
"Sn",
"As",
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],
"chemical_system": "As-Cu-S-Sn-V",
"density": 4.488267530850302,
"density_atomic": 0.05377660177601348,
"volume": 2454.5991312317783,
"volume_molar": 11.198440513372335,
"formula_full": "V4 Cu52 Sn4 As8 S64",
"formula_reduced": "VCu13Sn(AsS8)2",
"formula_anonymous": "ABC2D13E16",
"energy": -642.13072701,
"energy_per_atom": -4.864626719772727,
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"energy_uncorrected": -609.93872701,
"band_gap": 0.4736000000000002,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.857000Z",
"spacegroup": 17
},
{
"id": "mp-1516992",
"created_at": "2022-09-04T14:44:51.447924Z",
"structure_string": "Sm1 Eu1 Hf1 Ti1 O6\n1.0\n0.000000 -4.022952 -4.022952\n4.022952 0.000000 -4.022952\n4.022952 -4.022952 0.000000\nSm Eu Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745482 0.254518 0.254518 O\n0.254518 0.745482 0.745482 O\n0.745482 0.254518 0.745482 O\n0.254518 0.745482 0.254518 O\n0.745482 0.745482 0.254518 O\n0.254518 0.254518 0.745482 O\n",
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],
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"density": 7.966000758542074,
"density_atomic": 0.07679544334209204,
"volume": 130.21605924526176,
"volume_molar": 7.841794379874657,
"formula_full": "Sm1 Eu1 Hf1 Ti1 O6",
"formula_reduced": "SmEuHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -97.80219381,
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"updated_at": "2021-11-28T01:36:44.230000Z",
"spacegroup": 216
},
{
"id": "mp-683320",
"created_at": "2022-09-04T14:44:30.267759Z",
"structure_string": "Sr4 Dy2 Ga2 Cu4 O14\n1.0\n5.406632 0.000000 0.000000\n-0.003702 5.511962 0.000000\n-2.699923 -2.756525 11.559922\nSr Dy Ga Cu O\n4 2 2 4 14\ndirect\n0.150935 0.134545 0.697819 Sr\n0.650202 0.667055 0.696958 Sr\n0.344748 0.332818 0.302231 Sr\n0.845006 0.864658 0.302691 Sr\n0.500536 0.499248 0.999806 Dy\n0.999090 0.999001 0.000538 Dy\n0.209463 0.681137 0.499481 Ga\n0.708033 0.317635 0.499903 Ga\n0.927879 0.428659 0.143949 Cu\n0.572656 0.071233 0.856798 Cu\n0.072030 0.569712 0.856437 Cu\n0.427401 0.927443 0.143730 Cu\n0.688177 0.188978 0.122414 O\n0.201390 0.720142 0.646966 O\n0.684739 0.685614 0.128610 O\n0.858317 0.631991 0.499521 O\n0.815524 0.312003 0.872390 O\n0.308965 0.811423 0.878863 O\n0.188931 0.188175 0.121565 O\n0.356988 0.366039 0.499339 O\n0.316384 0.314044 0.870941 O\n0.348954 0.869701 0.352784 O\n0.696746 0.132525 0.647949 O\n0.184398 0.686063 0.129481 O\n0.848593 0.275894 0.353362 O\n0.809840 0.808083 0.877545 O\n",
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"elements": [
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],
"chemical_system": "Cu-Dy-Ga-O-Sr",
"density": 6.23295250324108,
"density_atomic": 0.07547192353524082,
"volume": 344.4989710360247,
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"formula_full": "Sr4 Dy2 Ga2 Cu4 O14",
"formula_reduced": "Sr2DyGaCu2O7",
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"energy": -138.57278509,
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"updated_at": "2021-11-28T01:36:44.722000Z",
"spacegroup": 1
},
{
"id": "mp-1225472",
"created_at": "2022-09-04T14:44:59.283591Z",
"structure_string": "Ga2 Hg6 As2 S2 Cl8\n1.0\n-3.755607 -6.514274 0.007077\n-3.769319 6.522383 0.003535\n0.016598 0.003763 -12.643478\nGa Hg As S Cl\n2 6 2 2 8\ndirect\n0.000326 0.000256 0.259850 Ga\n0.999348 0.999391 0.764605 Ga\n0.501874 0.003646 0.471039 Hg\n0.501866 0.498592 0.470939 Hg\n0.996862 0.498618 0.470859 Hg\n0.498030 0.996068 0.960679 Hg\n0.498051 0.501811 0.960682 Hg\n0.003706 0.501800 0.960809 Hg\n0.667308 0.334023 0.576017 As\n0.333913 0.667195 0.066291 As\n0.333415 0.666839 0.381702 S\n0.666145 0.332654 0.871827 S\n0.322024 0.160882 0.208829 Cl\n0.838865 0.678006 0.207990 Cl\n0.838709 0.160740 0.208416 Cl\n0.677481 0.838697 0.712343 Cl\n0.160632 0.321367 0.712424 Cl\n0.160910 0.839000 0.712414 Cl\n0.000348 0.000298 0.436618 Cl\n0.000187 0.000116 0.940268 Cl\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "As-Cl-Ga-Hg-S",
"density": 4.928342122858092,
"density_atomic": 0.03224974561057075,
"volume": 620.1599306087066,
"volume_molar": 18.67345197918732,
"formula_full": "Ga2 Hg6 As2 S2 Cl8",
"formula_reduced": "GaHg3AsSCl4",
"formula_anonymous": "ABCD3E4",
"energy": -59.56578066,
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"updated_at": "2021-11-28T01:36:46.573000Z",
"spacegroup": 156
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{
"id": "mp-556228",
"created_at": "2022-09-04T14:44:50.940019Z",
"structure_string": "Na5 Ca4 P4 O16 F1\n1.0\n-5.875124 5.875124 2.736124\n5.875124 -5.875124 2.736124\n5.875124 5.875124 -2.736124\nNa Ca P O F\n5 4 4 16 1\ndirect\n0.128811 0.334337 0.982190 Na\n0.853379 0.871189 0.205525 Na\n0.665663 0.647853 0.794475 Na\n0.250000 0.750000 0.500000 Na\n0.352147 0.146621 0.017810 Na\n0.552123 0.342198 0.433039 Ca\n0.657802 0.090841 0.209925 Ca\n0.880916 0.447877 0.790075 Ca\n0.909159 0.119084 0.566961 Ca\n0.364986 0.510487 0.354807 P\n0.155680 0.010179 0.645193 P\n0.989821 0.635014 0.145501 P\n0.489513 0.844320 0.854499 P\n0.889718 0.668945 0.014500 O\n0.221444 0.542012 0.754711 O\n0.066891 0.003852 0.479532 O\n0.457988 0.212699 0.679431 O\n0.412641 0.933109 0.936961 O\n0.659328 0.016545 0.742212 O\n0.533267 0.778556 0.320569 O\n0.996148 0.475680 0.063039 O\n0.331055 0.345555 0.220773 O\n0.787301 0.466733 0.245289 O\n0.124782 0.110282 0.779227 O\n0.983455 0.725666 0.642782 O\n0.274334 0.917116 0.257788 O\n0.524320 0.587359 0.520468 O\n0.082884 0.340672 0.357218 O\n0.654445 0.875218 0.985500 O\n0.750000 0.250000 0.500000 F\n",
"nsites": 30,
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"elements": [
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"F"
],
"chemical_system": "Ca-F-Na-O-P",
"density": 2.963277879738671,
"density_atomic": 0.07941296537291452,
"volume": 377.7720660489545,
"volume_molar": 7.58332185647607,
"formula_full": "Na5 Ca4 P4 O16 F1",
"formula_reduced": "Na5Ca4P4O16F",
"formula_anonymous": "AB4C4D5E16",
"energy": -208.39031943,
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"updated_at": "2021-11-28T01:36:40.936000Z",
"spacegroup": 82
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{
"id": "mp-757760",
"created_at": "2022-09-04T14:44:50.382812Z",
"structure_string": "Li4 Mn4 Co2 P6 O24\n1.0\n4.471866 7.315299 0.000000\n-4.471866 7.315299 0.000000\n0.000000 4.156122 7.147628\nLi Mn Co P O\n4 4 2 6 24\ndirect\n0.362142 0.637858 0.500000 Li\n0.654979 0.345021 0.000000 Li\n0.251455 0.151442 0.601679 Li\n0.848558 0.748545 0.398321 Li\n0.144611 0.646765 0.895453 Mn\n0.654302 0.153104 0.405885 Mn\n0.353235 0.855389 0.104547 Mn\n0.846896 0.345698 0.594115 Mn\n0.501968 0.005526 0.242791 Co\n0.994474 0.498032 0.757209 Co\n0.746497 0.561939 0.180873 P\n0.438061 0.253503 0.819127 P\n0.063124 0.936876 0.500000 P\n0.957626 0.042374 0.000000 P\n0.547279 0.749512 0.693500 P\n0.250488 0.452721 0.306500 P\n0.595292 0.314421 0.783955 O\n0.037022 0.092036 0.563228 O\n0.812728 0.537626 0.338860 O\n0.581024 0.750130 0.180832 O\n0.685579 0.404708 0.216045 O\n0.891871 0.582923 0.986481 O\n0.417077 0.108129 0.013519 O\n0.249870 0.418976 0.819168 O\n0.113171 0.000660 0.073119 O\n0.089094 0.741873 0.650847 O\n0.763543 0.062873 0.148515 O\n0.489350 0.820333 0.858836 O\n0.462374 0.187272 0.661140 O\n0.258127 0.910906 0.349153 O\n0.937127 0.236457 0.851485 O\n0.907964 0.962978 0.436772 O\n0.743786 0.600897 0.684179 O\n0.571986 0.901991 0.498193 O\n0.098009 0.428014 0.501807 O\n0.319319 0.595120 0.291964 O\n0.399103 0.256214 0.315821 O\n0.179667 0.510650 0.141164 O\n0.999340 0.886829 0.926881 O\n0.404880 0.680681 0.708036 O\n",
"nsites": 40,
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"elements": [
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"volume_molar": 7.040503381582719,
"formula_full": "Li4 Mn4 Co2 P6 O24",
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"spacegroup": 5
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{
"id": "mp-1204109",
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