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{
"id": "jvasp-119606",
"created_at": "2022-09-04T14:38:36.087320Z",
"updated_at": "2022-09-04T14:38:36.087347Z",
"structure_string": "La10 Pb6 S2\n1.0\n9.664549 -0.000000 0.000000\n-4.832274 8.369745 0.000000\n-0.000000 -0.000000 7.077060\nLa Pb S\n10 6 2\ndirect\n0.756157 0.756157 0.750000 La\n0.666667 0.333334 0.500000 La\n0.333334 0.666667 -0.000000 La\n0.666667 0.333334 -0.000000 La\n0.000001 0.756157 0.250000 La\n0.333334 0.666667 0.500000 La\n0.243844 0.243844 0.250000 La\n0.000000 0.243844 0.750000 La\n0.243844 0.000000 0.750000 La\n0.756156 0.000000 0.250000 La\n0.395300 0.395299 0.750000 Pb\n0.604701 0.000000 0.750000 Pb\n0.000000 0.604701 0.750000 Pb\n0.604701 0.604701 0.250000 Pb\n0.395299 0.000000 0.250000 Pb\n0.000000 0.395299 0.250000 Pb\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
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{
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"structure_string": "Li1 Mg17 Al11\n1.0\n8.567259 -0.045200 3.008016\n-4.176515 7.480421 3.008016\n0.035123 0.059476 9.098595\nLi Mg Al\n1 17 11\ndirect\n0.366107 0.366108 0.815088 Li\n0.315628 0.601654 -0.000201 Mg\n0.394457 0.709662 0.605719 Mg\n0.001901 0.317761 0.399685 Mg\n0.287215 0.686217 0.314758 Mg\n0.601428 -0.001524 0.684912 Mg\n-0.001525 0.601429 0.684913 Mg\n0.686217 0.287215 0.314758 Mg\n0.342862 0.004037 0.996905 Mg\n0.004036 0.342863 0.996905 Mg\n0.709661 0.394458 0.605719 Mg\n0.601654 0.315628 -0.000201 Mg\n0.397952 0.397952 0.284820 Mg\n0.656690 0.656691 0.347470 Mg\n0.003219 0.003220 0.997630 Mg\n0.681069 0.681070 0.713312 Mg\n0.996118 0.996119 0.655596 Mg\n0.317761 0.001901 0.399685 Mg\n0.817188 0.002350 0.368434 Al\n0.818161 0.183736 0.813476 Al\n0.635100 0.000440 0.187495 Al\n0.000439 0.635100 0.187495 Al\n0.812720 0.631413 0.003076 Al\n0.002349 0.817188 0.368435 Al\n0.365624 0.180603 0.631096 Al\n0.190208 0.190208 0.175400 Al\n0.180603 0.365625 0.631096 Al\n0.183735 0.818161 0.813476 Al\n0.631412 0.812721 0.003076 Al\n",
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{
"id": "jvasp-119598",
"created_at": "2022-09-04T14:38:52.451780Z",
"updated_at": "2022-09-04T14:38:52.451817Z",
"structure_string": "Mn4 Ag4 O16\n1.0\n5.892671 0.000000 0.000000\n0.000000 7.421997 0.000000\n-0.000000 0.000000 7.216682\nMn Ag O\n4 4 16\ndirect\n0.750000 0.165549 0.500025 Mn\n0.250000 0.665549 0.999975 Mn\n0.250000 0.834452 0.499975 Mn\n0.750000 0.334451 0.000025 Mn\n0.750000 0.750004 0.249970 Ag\n0.250000 0.250004 0.250030 Ag\n0.250000 0.249996 0.750030 Ag\n0.750000 0.749996 0.749970 Ag\n0.484310 0.785933 0.999989 O\n0.984310 0.285932 0.500010 O\n0.984310 0.214068 0.000010 O\n0.484310 0.714068 0.499990 O\n0.015690 0.785933 0.999989 O\n0.515690 0.285932 0.500010 O\n0.750000 0.462968 0.816087 O\n0.750000 0.462951 0.183977 O\n0.250000 0.537032 0.183913 O\n0.750000 0.037032 0.316087 O\n0.015690 0.714068 0.499990 O\n0.250000 -0.037049 0.316023 O\n0.250000 0.537050 0.816023 O\n0.750000 0.037049 0.683977 O\n0.250000 0.962968 0.683913 O\n0.515690 0.214068 0.000010 O\n",
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{
"id": "jvasp-119597",
"created_at": "2022-09-04T14:38:51.458982Z",
"updated_at": "2022-09-04T14:38:51.459011Z",
"structure_string": "Si2 Hg4 O4 F12\n1.0\n7.374745 0.000000 0.000000\n-0.000000 4.370241 2.328751\n-0.000000 0.549107 9.199310\nSi Hg O F\n2 4 4 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.498565 0.812052 0.687110 Hg\n-0.001434 0.187949 0.812890 Hg\n0.501434 0.187948 0.312890 Hg\n0.001434 0.812052 0.187110 Hg\n0.056341 0.603850 -0.000644 O\n0.556341 0.396150 0.500644 O\n0.943658 0.396150 0.000644 O\n0.443659 0.603850 0.499356 O\n0.355943 0.030803 0.844237 F\n0.855943 0.969198 0.655763 F\n0.360690 0.715676 0.155121 F\n0.860690 0.284324 0.344879 F\n0.639309 0.284324 0.844879 F\n0.622335 0.716284 0.993234 F\n0.877664 0.716284 0.493234 F\n0.377664 0.283716 0.006766 F\n0.122335 0.283717 0.506766 F\n0.144056 0.030803 0.344237 F\n0.139310 0.715677 0.655120 F\n0.644056 0.969197 0.155763 F\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-119596",
"created_at": "2022-09-04T14:38:26.029708Z",
"updated_at": "2022-09-04T14:38:26.029730Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n12.601910 -0.442504 1.577140\n10.250096 7.344351 1.577140\n0.269044 0.081258 8.243485\nBa Sr I\n2 4 12\ndirect\n0.753083 0.246917 0.250000 Ba\n0.246916 0.753084 0.750000 Ba\n0.018269 0.626997 0.230717 Sr\n0.626997 0.018269 0.730717 Sr\n0.373003 0.981731 0.269282 Sr\n0.981730 0.373003 0.769282 Sr\n0.029766 0.154216 0.512342 I\n0.154216 0.029766 0.012343 I\n0.724155 0.739724 0.517312 I\n0.739723 0.724156 0.017312 I\n0.260276 0.275845 0.982687 I\n0.970234 0.845785 0.487657 I\n0.845784 0.970234 0.987657 I\n0.503218 0.644298 0.389290 I\n0.496781 0.355703 0.610709 I\n0.355703 0.496782 0.110710 I\n0.275844 0.260277 0.482688 I\n0.644297 0.503219 0.889290 I\n",
"nsites": 18,
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{
"id": "jvasp-119595",
"created_at": "2022-09-04T14:38:53.265970Z",
"updated_at": "2022-09-04T14:38:53.265987Z",
"structure_string": "Bi4 C4 O12\n1.0\n5.099046 0.022111 0.007441\n-0.027258 6.382827 -2.024655\n-0.007450 -1.181940 8.736648\nBi C O\n4 4 12\ndirect\n0.749971 0.742146 0.164399 Bi\n0.249973 0.742169 0.664412 Bi\n0.750027 0.257831 0.335589 Bi\n0.250029 0.257854 0.835602 Bi\n0.749997 0.753034 0.834021 C\n0.249994 0.752989 0.334011 C\n0.750006 0.247012 0.665990 C\n0.250004 0.246967 0.165980 C\n0.250000 0.248451 0.313402 O\n0.749997 0.248513 0.813417 O\n0.529929 0.248282 0.592884 O\n0.970087 0.248270 0.592880 O\n0.029913 0.751731 0.407121 O\n0.970077 0.751752 0.907123 O\n0.250003 0.751488 0.186584 O\n0.750001 0.751549 0.686599 O\n0.029924 0.248248 0.092878 O\n0.529915 0.751764 0.907130 O\n0.470071 0.751718 0.407116 O\n0.470085 0.248236 0.092871 O\n",
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{
"id": "jvasp-119594",
"created_at": "2022-09-04T14:38:49.423227Z",
"updated_at": "2022-09-04T14:38:49.423254Z",
"structure_string": "Li4 Nb3 V3 Fe2 O16\n1.0\n5.932551 0.044644 0.096045\n2.950448 5.147039 0.096045\n0.049450 0.028901 9.868093\nLi Nb V Fe O\n4 3 3 2 16\ndirect\n0.343319 0.343318 0.100810 Li\n0.984048 0.984047 0.001746 Li\n0.982560 0.982559 0.509594 Li\n0.669568 0.669568 0.609223 Li\n0.169556 0.169556 0.783940 Nb\n0.839513 0.346686 0.285425 Nb\n0.346687 0.839512 0.285425 Nb\n0.178517 0.646427 0.786432 V\n0.826904 0.826903 0.286037 V\n0.646428 0.178516 0.786432 V\n0.338290 0.338289 0.508135 Fe\n0.666699 0.666698 0.996201 Fe\n0.835885 0.835884 0.889307 O\n0.830045 0.318732 0.898107 O\n0.667762 0.667762 0.411917 O\n0.520202 0.981368 0.163314 O\n0.981369 0.520201 0.163314 O\n0.162803 0.162803 0.409419 O\n0.032953 0.488804 0.662523 O\n0.485376 0.485375 0.668881 O\n0.159071 0.677785 0.395969 O\n-0.001665 -0.001665 0.181852 O\n-0.003463 -0.003463 0.689059 O\n0.329201 0.329201 0.906116 O\n0.523359 0.523359 0.156369 O\n0.677786 0.159070 0.395969 O\n0.488805 0.032952 0.662523 O\n0.318733 0.830044 0.898107 O\n",
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"volume": 299.99058960990396,
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"formula_full": "Li4 Nb3 V3 Fe2 O16",
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{
"id": "jvasp-119593",
"created_at": "2022-09-04T14:38:51.782554Z",
"updated_at": "2022-09-04T14:38:51.782582Z",
"structure_string": "Li5 Mn1 F8\n1.0\n5.190090 -0.022207 0.000000\n-2.163225 4.717837 0.000000\n-0.000000 -0.000000 5.739152\nLi Mn F\n5 1 8\ndirect\n0.500000 -0.000000 0.236804 Li\n0.500000 -0.000000 0.763196 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.763196 Li\n-0.000000 0.500000 0.236804 Li\n0.500000 0.500000 0.500000 Mn\n0.726580 0.273419 -0.000000 F\n0.740290 0.259709 0.500000 F\n0.269653 0.269654 0.736139 F\n0.730346 0.730347 0.736139 F\n0.269653 0.269654 0.263860 F\n0.730346 0.730347 0.263860 F\n0.259709 0.740291 0.500000 F\n0.273419 0.726581 -0.000000 F\n",
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"volume": 140.2531664231204,
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"formula_full": "Li5 Mn1 F8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 65
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{
"id": "jvasp-119592",
"created_at": "2022-09-04T14:38:35.994679Z",
"updated_at": "2022-09-04T14:38:35.994697Z",
"structure_string": "Li12 Ti4 O14\n1.0\n5.813415 0.000000 0.000000\n-0.000000 4.758583 1.807846\n-0.000000 -0.015334 9.877040\nLi Ti O\n12 4 14\ndirect\n0.775717 0.227983 0.134364 Li\n0.224379 0.227963 0.134354 Li\n0.500059 0.814827 0.128718 Li\n0.000059 0.185173 0.371283 Li\n0.724379 0.772037 0.365647 Li\n0.275716 0.772017 0.365637 Li\n0.724285 0.227983 0.634364 Li\n0.275622 0.227964 0.634354 Li\n0.999942 0.814827 0.628717 Li\n0.499942 0.185173 0.871283 Li\n0.775622 0.772037 0.865647 Li\n0.224284 0.772017 0.865636 Li\n0.999919 0.261655 0.865035 Ti\n0.499918 0.738346 0.634965 Ti\n0.000082 0.738346 0.134965 Ti\n0.500083 0.261654 0.365035 Ti\n0.499953 0.950235 0.754983 O\n0.000000 0.500000 0.000000 O\n0.770385 -0.000009 0.000007 O\n0.500048 0.049765 0.245017 O\n0.250072 0.500020 0.249976 O\n0.750073 0.499980 0.250024 O\n0.000047 0.950235 0.254983 O\n0.270385 0.000010 0.499993 O\n0.500000 0.500000 0.500000 O\n0.729616 -0.000009 0.500007 O\n0.999954 0.049765 0.745017 O\n0.249928 0.500020 0.749976 O\n0.749928 0.499980 0.750024 O\n0.229616 0.000010 0.999993 O\n",
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{
"id": "jvasp-119591",
"created_at": "2022-09-04T14:38:35.944469Z",
"updated_at": "2022-09-04T14:38:35.944490Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.015684 0.000000 0.000000\n-0.000000 6.752338 4.956596\n-0.000000 0.083222 9.973089\nLi Co P O\n2 4 4 16\ndirect\n0.405322 0.504649 0.504583 Li\n0.594677 0.504649 0.004583 Li\n0.065386 0.494054 0.247259 Co\n0.406680 -0.002778 0.756227 Co\n0.593320 -0.002777 0.256227 Co\n0.934613 0.494054 0.747260 Co\n0.436275 0.753342 0.630368 P\n0.087260 0.244361 0.120462 P\n0.563724 0.753342 0.130368 P\n0.912739 0.244361 0.620462 P\n0.522138 0.948268 0.600763 O\n0.136798 0.721515 0.673218 O\n0.499871 0.758397 0.474407 O\n0.035137 0.266233 0.957746 O\n0.590895 0.568087 0.780241 O\n0.389845 0.243529 0.157129 O\n0.955937 0.050360 0.268120 O\n0.409105 0.568087 0.280241 O\n0.500128 0.758397 0.974407 O\n0.044062 0.050360 0.768120 O\n0.964260 0.432514 0.096544 O\n0.477861 0.948268 0.100762 O\n0.610154 0.243528 0.657130 O\n0.863201 0.721516 0.173218 O\n-0.035137 0.266233 0.457746 O\n0.035739 0.432514 0.596544 O\n",
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"density_atomic": 0.07745112699735962,
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"formula_full": "Li2 Co4 P4 O16",
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{
"id": "jvasp-119590",
"created_at": "2022-09-04T14:38:35.880433Z",
"updated_at": "2022-09-04T14:38:35.880465Z",
"structure_string": "Mn4 F12\n1.0\n7.455052 -0.000000 0.000000\n0.000000 5.168489 0.000254\n-0.000000 -0.000106 5.369926\nMn F\n4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.095183 0.982979 F\n0.547161 0.298362 0.205290 F\n0.952838 0.298362 0.205290 F\n0.047258 0.798364 0.294703 F\n0.452742 0.798364 0.294703 F\n0.750000 0.595283 0.516854 F\n0.250000 0.404716 0.483146 F\n0.547258 0.201635 0.705297 F\n0.952742 0.201635 0.705297 F\n0.047161 0.701638 0.794710 F\n0.452839 0.701638 0.794710 F\n0.750000 0.904816 0.017021 F\n",
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"volume": 206.91052123752323,
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{
"id": "jvasp-11959",
"created_at": "2022-09-04T14:35:55.272679Z",
"updated_at": "2022-09-04T14:35:55.272706Z",
"structure_string": "Al3 Ni5\n1.0\n3.776346 0.000000 0.000000\n0.000000 4.974357 -0.575156\n0.000000 -0.037897 5.007355\nAl Ni\n3 5\ndirect\n0.000000 0.500000 0.500000 Al\n0.500001 0.219163 0.780838 Al\n0.500001 0.780837 0.219163 Al\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.000000 -0.000000 0.500000 Ni\n0.500001 0.278416 0.278416 Ni\n0.500001 0.721584 0.721584 Ni\n",
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"Ni"
],
"chemical_system": "Al-Ni",
"density": 6.615482218282582,
"density_atomic": 0.08512420757549027,
"volume": 93.98031685528937,
"volume_molar": 7.0745337096494145,
"formula_full": "Al3 Ni5",
"formula_reduced": "Al3Ni5",
"formula_anonymous": "A3B5",
"energy_above_hull": 1.42042755,
"spacegroup": 65
}
]
}