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{
"id": "mp-9368",
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{
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{
"id": "mp-1096363",
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"structure_string": "Sc2 Ag1 Pt1\n1.0\n-5.179242 5.871464 8.261217\n5.179242 -5.871464 8.261217\n5.179242 5.871464 -8.261217\nSc Ag Pt\n2 1 1\ndirect\n0.000000 0.273469 0.273469 Sc\n0.000000 0.726531 0.726531 Sc\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
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"spacegroup": 71
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{
"id": "mp-1224066",
"created_at": "2022-09-04T14:44:57.126583Z",
"structure_string": "Ho1 Mn6 Al6\n1.0\n-2.466854 4.303589 4.408394\n2.466854 -4.303589 4.408394\n2.466854 4.303589 -4.408394\nHo Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.235559 0.500000 0.735559 Mn\n0.764441 0.500000 0.264441 Mn\n0.346326 0.346326 0.000000 Al\n0.653674 0.653674 0.000000 Al\n0.661354 0.000000 0.661354 Al\n0.338646 0.000000 0.338646 Al\n0.802883 0.302883 0.500000 Al\n0.197117 0.697117 0.500000 Al\n",
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"formula_full": "Ho1 Mn6 Al6",
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"spacegroup": 71
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{
"id": "mp-1211289",
"created_at": "2022-09-04T14:44:56.661884Z",
"structure_string": "Li2 B6 H6\n1.0\n0.000000 3.997731 3.997731\n3.997731 0.000000 3.997731\n3.997731 3.997731 0.000000\nLi B H\n2 6 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.847108 0.152892 0.152892 B\n0.152892 0.847108 0.847108 B\n0.152892 0.847108 0.152892 B\n0.847108 0.152892 0.847108 B\n0.152892 0.152892 0.847108 B\n0.847108 0.847108 0.152892 B\n0.698397 0.301603 0.301603 H\n0.301603 0.698397 0.698397 H\n0.301603 0.698397 0.301603 H\n0.698397 0.301603 0.698397 H\n0.301603 0.301603 0.698397 H\n0.698397 0.698397 0.301603 H\n",
"nsites": 14,
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"elements": [
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"volume": 127.78229953730073,
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"formula_full": "Li2 B6 H6",
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"spacegroup": 225
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{
"id": "mp-12240",
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"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.698566 0.000000 0.000000\n0.000000 7.698566 0.000000\n0.000000 0.000000 4.896432\nNa Li Be F\n4 2 4 14\ndirect\n0.832237 0.667763 0.495000 Na\n0.332237 0.832237 0.505000 Na\n0.667763 0.167763 0.505000 Na\n0.167763 0.332237 0.495000 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.859502 0.359502 0.929329 Be\n0.359502 0.140498 0.070671 Be\n0.140498 0.640498 0.929329 Be\n0.640498 0.859502 0.070671 Be\n0.583161 0.686291 0.207073 F\n0.416839 0.313709 0.207073 F\n0.313709 0.583161 0.792927 F\n0.686291 0.416839 0.792927 F\n0.000000 0.500000 0.818576 F\n0.500000 0.000000 0.181424 F\n0.357780 0.142220 0.759095 F\n0.857780 0.357780 0.240905 F\n0.142220 0.642220 0.240905 F\n0.642220 0.857780 0.759095 F\n0.083161 0.813709 0.792927 F\n0.186291 0.083161 0.207073 F\n0.813709 0.916839 0.207073 F\n0.916839 0.186291 0.792927 F\n",
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"formula_full": "Na4 Li2 Be4 F14",
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"updated_at": "2021-11-28T01:36:45.380000Z",
"spacegroup": 113
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{
"id": "mp-1103766",
"created_at": "2022-09-04T14:44:56.682165Z",
"structure_string": "Dy2 W2 Cl2 O8\n1.0\n4.955193 3.685271 -1.566537\n4.955193 -3.685271 -1.566537\n0.007572 0.000000 -6.982023\nDy W Cl O\n2 2 2 8\ndirect\n0.777451 0.777451 0.118707 Dy\n0.222549 0.222549 0.881293 Dy\n0.636749 0.636749 0.733992 W\n0.363251 0.363251 0.266008 W\n0.988484 0.988484 0.771525 Cl\n0.011516 0.011516 0.228475 Cl\n0.545595 0.545595 0.195013 O\n0.454405 0.454405 0.804987 O\n0.703608 0.703608 0.464932 O\n0.296392 0.296392 0.535068 O\n0.108544 0.492497 0.154229 O\n0.492497 0.108544 0.154229 O\n0.891456 0.507503 0.845771 O\n0.507503 0.891456 0.845771 O\n",
"nsites": 14,
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"elements": [
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"Cl",
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"formula_full": "Dy2 W2 Cl2 O8",
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{
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"structure_string": "Sm2 Ge4 Ir4\n1.0\n4.253649 0.000000 0.000000\n0.000000 4.253649 0.000000\n0.000000 0.000000 10.189976\nSm Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.256852 Sm\n0.500000 0.000000 0.743148 Sm\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.868515 Ge\n0.500000 0.000000 0.131485 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.628692 Ir\n0.500000 0.000000 0.371308 Ir\n",
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],
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"density": 12.250076566940924,
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"formula_full": "Sm2 Ge4 Ir4",
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{
"id": "mp-756347",
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"structure_string": "Y4 Pt4 O14\n1.0\n0.000000 5.150637 5.150637\n5.150637 0.000000 5.150637\n5.150637 5.150637 0.000000\nY Pt O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.125000 Y\n0.625000 0.625000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.284123 0.715877 0.715877 O\n0.534123 0.965877 0.965877 O\n0.715877 0.715877 0.284123 O\n0.284123 0.284123 0.715877 O\n0.000000 0.000000 0.000000 O\n0.284123 0.715877 0.284123 O\n0.715877 0.284123 0.715877 O\n0.965877 0.534123 0.965877 O\n0.534123 0.534123 0.965877 O\n0.965877 0.965877 0.534123 O\n0.250000 0.250000 0.250000 O\n0.534123 0.965877 0.534123 O\n0.715877 0.284123 0.284123 O\n0.965877 0.534123 0.534123 O\n",
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{
"id": "mp-762649",
"created_at": "2022-09-04T14:44:57.038390Z",
"structure_string": "Na3 Li1 Mn5 O9\n1.0\n5.341104 0.000000 0.000000\n-2.587435 4.684178 0.000000\n-2.655900 -1.473977 7.912902\nNa Li Mn O\n3 1 5 9\ndirect\n0.298071 0.151378 0.478702 Na\n0.642632 0.821420 0.481712 Na\n0.967393 0.474354 0.479822 Na\n0.771361 0.051084 0.169480 Li\n0.447001 0.396235 0.154053 Mn\n0.109173 0.734144 0.153703 Mn\n0.198978 0.930441 0.819494 Mn\n0.528112 0.602426 0.820143 Mn\n0.867645 0.269989 0.823679 Mn\n0.674774 0.394470 0.993228 O\n0.322958 0.678446 0.962930 O\n0.830690 0.736863 0.284059 O\n0.494072 0.073441 0.284093 O\n0.198657 0.448214 0.267108 O\n0.431273 0.876583 0.693547 O\n0.748617 0.555413 0.687791 O\n0.109882 0.197467 0.687867 O\n0.049934 0.017880 0.993181 O\n",
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"elements": [
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"volume": 197.9703776681059,
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"formula_full": "Na3 Li1 Mn5 O9",
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{
"id": "mp-760948",
"created_at": "2022-09-04T14:44:57.045940Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n3.013772 5.294655 0.000000\n-3.013772 5.294655 0.000000\n0.000000 0.064494 10.129730\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.666663 0.666663 0.895811 Li\n0.006982 0.006982 0.996567 Li\n0.004793 0.004793 0.497319 Li\n0.331549 0.331549 0.388364 Li\n0.831091 0.337030 0.216014 Ti\n0.337030 0.831091 0.216014 Ti\n0.164270 0.164270 0.721606 Ti\n0.672452 0.672452 0.495395 Mn\n0.333002 0.333002 0.000573 Mn\n0.831270 0.831270 0.214959 Nb\n0.645567 0.188327 0.710954 Nb\n0.188327 0.645567 0.710954 Nb\n0.840279 0.315091 0.606663 O\n0.518205 0.518205 0.323393 O\n0.665869 0.665869 0.105986 O\n0.002330 0.002330 0.316226 O\n0.003874 0.003874 0.815277 O\n0.315091 0.840279 0.606663 O\n0.968624 0.511839 0.327532 O\n0.511839 0.968624 0.327532 O\n0.154891 0.154891 0.109740 O\n0.847097 0.847097 0.598867 O\n0.479625 0.032278 0.825036 O\n0.032278 0.479625 0.825036 O\n0.314636 0.314636 0.596266 O\n0.691606 0.157486 0.105619 O\n0.484705 0.484705 0.847824 O\n0.157486 0.691606 0.105619 O\n",
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{
"id": "mp-849323",
"created_at": "2022-09-04T14:44:57.175343Z",
"structure_string": "V8 S16 O64\n1.0\n8.950380 0.000000 0.000000\n0.000000 9.082301 0.000000\n0.000000 0.000000 13.320343\nV S O\n8 16 64\ndirect\n0.894017 0.858419 0.126683 V\n0.605983 0.858419 0.626683 V\n0.394017 0.641581 0.126683 V\n0.105983 0.641581 0.626683 V\n0.894017 0.358419 0.373317 V\n0.605983 0.358419 0.873317 V\n0.394017 0.141581 0.373317 V\n0.105983 0.141581 0.873317 V\n0.935362 0.927308 0.720288 S\n0.564638 0.927308 0.220288 S\n0.311782 0.840079 0.486741 S\n0.188218 0.840079 0.986741 S\n0.811782 0.659921 0.486741 S\n0.688218 0.659921 0.986741 S\n0.064638 0.572692 0.220288 S\n0.435362 0.572692 0.720288 S\n0.564638 0.427309 0.279712 S\n0.935362 0.427309 0.779712 S\n0.311782 0.340079 0.013259 S\n0.188218 0.340079 0.513259 S\n0.811782 0.159921 0.013259 S\n0.688218 0.159921 0.513259 S\n0.435362 0.072692 0.779712 S\n0.064638 0.072692 0.279712 S\n0.302613 0.004945 0.472499 O\n0.197387 0.004945 0.972499 O\n0.008509 0.980755 0.357650 O\n0.491491 0.980755 0.857650 O\n0.526696 0.977475 0.325429 O\n0.973304 0.977475 0.825429 O\n0.765039 0.914358 0.719733 O\n0.734961 0.914358 0.219733 O\n0.275912 0.810022 0.082622 O\n0.224088 0.810022 0.582622 O\n0.028449 0.805754 0.016921 O\n0.471551 0.805754 0.516921 O\n0.992970 0.769582 0.716337 O\n0.507030 0.769582 0.216337 O\n0.265540 0.757437 0.401813 O\n0.234460 0.757437 0.901813 O\n0.765540 0.742563 0.401813 O\n0.734460 0.742563 0.901813 O\n0.007030 0.730418 0.216337 O\n0.492970 0.730418 0.716337 O\n0.971551 0.694246 0.516921 O\n0.528449 0.694246 0.016921 O\n0.775912 0.689978 0.082622 O\n0.724088 0.689978 0.582622 O\n0.234961 0.585642 0.219733 O\n0.265039 0.585642 0.719733 O\n0.473304 0.522525 0.825429 O\n0.026696 0.522525 0.325429 O\n0.508509 0.519245 0.357650 O\n0.991491 0.519245 0.857650 O\n0.802613 0.495055 0.472499 O\n0.697387 0.495055 0.972499 O\n0.302613 0.504945 0.027501 O\n0.197387 0.504945 0.527501 O\n0.491491 0.480755 0.642350 O\n0.008509 0.480755 0.142350 O\n0.526696 0.477475 0.174571 O\n0.973304 0.477475 0.674571 O\n0.734961 0.414358 0.280267 O\n0.765039 0.414358 0.780267 O\n0.275912 0.310022 0.417378 O\n0.224088 0.310022 0.917378 O\n0.471551 0.305754 0.983079 O\n0.028449 0.305754 0.483079 O\n0.507030 0.269582 0.283663 O\n0.992970 0.269582 0.783663 O\n0.265540 0.257437 0.098187 O\n0.234460 0.257437 0.598187 O\n0.765540 0.242563 0.098187 O\n0.734460 0.242563 0.598187 O\n0.492970 0.230418 0.783663 O\n0.007030 0.230418 0.283663 O\n0.528449 0.194246 0.483079 O\n0.971551 0.194246 0.983079 O\n0.775912 0.189978 0.417378 O\n0.724088 0.189978 0.917378 O\n0.265039 0.085642 0.780267 O\n0.234961 0.085642 0.280267 O\n0.473304 0.022525 0.674571 O\n0.026696 0.022525 0.174571 O\n0.991491 0.019245 0.642350 O\n0.508509 0.019245 0.142350 O\n0.802613 0.995055 0.027501 O\n0.697387 0.995055 0.527501 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"V",
"S",
"O"
],
"chemical_system": "O-S-V",
"density": 2.9820284053387174,
"density_atomic": 0.08126993247047608,
"volume": 1082.8112848742533,
"volume_molar": 7.410047697760468,
"formula_full": "V8 S16 O64",
"formula_reduced": "V(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -624.50189846,
"energy_per_atom": -7.0966124825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.93389846,
"band_gap": 1.3168,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7671139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.618000Z",
"spacegroup": 61
}
]
}