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{
"id": "jvasp-30324",
"created_at": "2022-09-04T14:37:53.258103Z",
"updated_at": "2022-09-04T14:37:53.258125Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n5.206096 2.753919 -0.077182\n-5.206096 2.753919 0.077182\n-1.643293 0.000000 4.553029\nMg Mn O\n2 3 8\ndirect\n0.267479 0.732521 0.336932 Mg\n0.732521 0.267479 0.663068 Mg\n0.000000 -0.000000 0.500000 Mn\n0.281115 0.281115 0.000000 Mn\n0.718886 0.718886 -0.000000 Mn\n0.099630 0.900370 0.913924 O\n0.122653 0.347144 0.597636 O\n0.652856 0.877348 0.597636 O\n0.380645 0.619355 0.065172 O\n0.619355 0.380645 0.934828 O\n0.347144 0.122652 0.402364 O\n0.877348 0.652856 0.402364 O\n0.900370 0.099630 0.086076 O\n",
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{
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"structure_string": "Al12 Mo1\n1.0\n6.225536 -0.000000 -2.201059\n-3.112768 5.391472 -2.201059\n-0.000000 0.000000 6.603178\nAl Mo\n12 1\ndirect\n0.495087 0.307610 0.187476 Al\n0.307610 0.812523 0.120133 Al\n0.187476 0.879867 0.692390 Al\n0.692390 0.812523 0.504913 Al\n0.812524 0.120133 0.307611 Al\n0.692390 0.187476 0.879867 Al\n0.812524 0.504913 0.692390 Al\n0.187476 0.495086 0.307610 Al\n0.307611 0.187476 0.495087 Al\n0.120133 0.307610 0.812524 Al\n0.879867 0.692389 0.187476 Al\n0.504913 0.692389 0.812524 Al\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "jvasp-20179",
"created_at": "2022-09-04T14:37:56.891185Z",
"updated_at": "2022-09-04T14:37:56.891210Z",
"structure_string": "Al12 Re1\n1.0\n6.184212 -0.000000 -2.186450\n-3.092107 5.355685 -2.186450\n-0.000000 -0.000000 6.559348\nAl Re\n12 1\ndirect\n0.496713 0.307465 0.189247 Al\n0.307464 0.810752 0.118218 Al\n0.189246 0.881781 0.692534 Al\n0.692534 0.810752 0.503286 Al\n0.810753 0.118218 0.307465 Al\n0.692534 0.189247 0.881782 Al\n0.810752 0.503286 0.692535 Al\n0.189246 0.496713 0.307465 Al\n0.307465 0.189247 0.496713 Al\n0.118218 0.307465 0.810753 Al\n0.881781 0.692534 0.189246 Al\n0.503286 0.692534 0.810753 Al\n0.000000 0.000000 0.000000 Re\n",
"nsites": 13,
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],
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"density": 3.8980448086418797,
"density_atomic": 0.05983885639292329,
"volume": 217.25014118982088,
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"formula_full": "Al12 Re1",
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{
"id": "jvasp-20930",
"created_at": "2022-09-04T14:37:59.176119Z",
"updated_at": "2022-09-04T14:37:59.176137Z",
"structure_string": "Ba3 P2 O8\n1.0\n5.259608 -0.001801 5.712720\n2.228122 4.764342 5.712720\n-0.002832 -0.001801 7.765220\nBa P O\n3 2 8\ndirect\n0.208328 0.208328 0.208328 Ba\n0.791672 0.791672 0.791672 Ba\n0.000000 0.000000 0.000000 Ba\n0.407725 0.407725 0.407724 P\n0.592276 0.592275 0.592275 P\n0.282764 0.282764 0.733266 O\n0.282764 0.733266 0.282764 O\n0.733266 0.282764 0.282763 O\n0.266734 0.717236 0.717236 O\n0.717236 0.717236 0.266734 O\n0.665442 0.665442 0.665442 O\n0.334558 0.334558 0.334558 O\n0.717236 0.266734 0.717236 O\n",
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"density": 5.132977264186866,
"density_atomic": 0.06676089261028027,
"volume": 194.72477811056373,
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"formula_full": "Ba3 P2 O8",
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"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-14003",
"created_at": "2022-09-04T14:38:04.249858Z",
"updated_at": "2022-09-04T14:38:04.249892Z",
"structure_string": "Li1 Sc1 Mo3 O8\n1.0\n2.879834 -4.988019 -0.000000\n2.879834 4.988019 0.000000\n0.000000 -0.000000 4.965391\nLi Sc Mo O\n1 1 3 8\ndirect\n0.666666 0.333332 0.303300 Li\n0.333332 0.666666 0.272822 Sc\n0.293543 0.146771 0.747873 Mo\n0.853227 0.706456 0.747873 Mo\n0.853228 0.146771 0.747873 Mo\n0.666666 0.333332 0.942987 O\n0.167659 0.335319 0.989513 O\n0.664680 0.832339 0.989513 O\n0.167659 0.832340 0.989513 O\n0.000000 0.000000 0.462976 O\n0.505980 0.011960 0.517917 O\n0.988038 0.494019 0.517917 O\n0.505980 0.494019 0.517917 O\n",
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"density": 5.44438353433889,
"density_atomic": 0.09113062526058588,
"volume": 142.6523735882071,
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"formula_full": "Li1 Sc1 Mo3 O8",
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{
"id": "jvasp-42033",
"created_at": "2022-09-04T14:37:40.886674Z",
"updated_at": "2022-09-04T14:37:40.886702Z",
"structure_string": "Pr1 Al8 Cu4\n1.0\n-0.000000 0.000000 -5.224469\n4.447420 4.447420 2.612235\n4.447420 -4.447420 -2.612235\nPr Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.221804 0.221804 Al\n0.278196 0.778195 0.221805 Al\n-0.000000 0.348718 0.348718 Al\n0.651282 0.651283 0.348718 Al\n-0.000000 0.651282 0.651282 Al\n0.348717 0.348718 0.651283 Al\n0.500000 0.778195 0.778195 Al\n0.721804 0.221805 0.778195 Al\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.999999 0.000000 0.500000 Cu\n0.499999 0.000000 0.500000 Cu\n",
"nsites": 13,
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"elements": [
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"density": 4.9086495885557335,
"density_atomic": 0.06290061772883264,
"volume": 206.67523578295493,
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"formula_full": "Pr1 Al8 Cu4",
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"spacegroup": 139
},
{
"id": "jvasp-38179",
"created_at": "2022-09-04T14:37:57.519713Z",
"updated_at": "2022-09-04T14:37:57.519724Z",
"structure_string": "Nd1 Al8 Cu4\n1.0\n0.000000 0.000000 -5.216306\n-4.439061 -4.439061 2.608152\n-4.439061 4.439061 -2.608152\nNd Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500001 0.221205 0.221205 Al\n0.278796 0.778795 0.221205 Al\n0.000000 0.348378 0.348378 Al\n0.651623 0.651623 0.348378 Al\n0.348378 0.348378 0.651623 Al\n-0.000000 0.651623 0.651623 Al\n0.500001 0.778795 0.778795 Al\n0.721204 0.221205 0.778795 Al\n0.000000 0.499999 0.000000 Cu\n0.500000 0.499999 -0.000000 Cu\n1.000000 0.000000 0.499999 Cu\n0.500001 0.000000 0.499999 Cu\n",
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],
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{
"id": "jvasp-58246",
"created_at": "2022-09-04T14:37:57.073461Z",
"updated_at": "2022-09-04T14:37:57.073489Z",
"structure_string": "Zr1 Co6 Ge6\n1.0\n2.543249 -4.405037 0.000000\n2.543249 4.405037 -0.000000\n0.000000 0.000000 7.753796\nZr Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.749940 Co\n-0.000000 0.500000 0.250060 Co\n0.500000 -0.000000 0.250060 Co\n0.500000 0.500000 0.250060 Co\n-0.000000 0.500000 0.749940 Co\n0.500000 -0.000000 0.749940 Co\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.339355 Ge\n0.000000 0.000000 0.660645 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.500000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:06.301929Z",
"updated_at": "2022-09-04T14:38:06.301946Z",
"structure_string": "Li6 W1 O6\n1.0\n5.614662 0.015862 0.005554\n2.715562 4.914142 0.003377\n2.721086 1.612750 4.638693\nLi W O\n6 1 6\ndirect\n0.086227 0.719804 0.509643 Li\n0.490387 0.913761 0.280181 Li\n0.280236 0.490420 0.913820 Li\n0.719764 0.509579 0.086179 Li\n0.509614 0.086238 0.719819 Li\n0.913773 0.280195 0.490356 Li\n0.000000 0.000000 0.000000 W\n0.204746 0.901272 0.646976 O\n0.352971 0.795163 0.098802 O\n0.098875 0.352962 0.795247 O\n0.901126 0.647038 0.204752 O\n0.647030 0.204836 0.901197 O\n0.795255 0.098728 0.353024 O\n",
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},
{
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"created_at": "2022-09-04T14:38:06.297332Z",
"updated_at": "2022-09-04T14:38:06.297347Z",
"structure_string": "Li6 P1 S5 Br1\n1.0\n5.092644 5.092644 -0.000000\n5.092644 -0.000000 -5.092644\n-0.000000 5.092644 -5.092644\nLi P S Br\n6 1 5 1\ndirect\n0.023282 0.476718 0.023282 Li\n0.476718 0.023282 0.476718 Li\n0.023282 0.476718 0.476718 Li\n0.476718 0.023282 0.023282 Li\n0.023282 0.023282 0.476718 Li\n0.476718 0.476718 0.023282 Li\n0.500000 0.500000 0.500000 P\n0.616754 0.616754 0.149735 S\n0.616754 0.149735 0.616754 S\n0.149735 0.616754 0.616754 S\n0.616754 0.616754 0.616754 S\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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},
{
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"created_at": "2022-09-04T14:38:06.315525Z",
"updated_at": "2022-09-04T14:38:06.315553Z",
"structure_string": "Ca2 Ti3 O8\n1.0\n4.845335 -0.011687 -1.535062\n-0.894743 5.317786 -2.864692\n-0.040130 -0.082863 6.366546\nCa Ti O\n2 3 8\ndirect\n0.661873 0.725511 0.451020 Ca\n0.338126 0.274491 0.548981 Ca\n0.500000 1.000000 0.000001 Ti\n0.999998 0.733976 0.000000 Ti\n0.999998 0.266024 -0.000000 Ti\n0.047898 0.395640 0.791280 O\n0.952102 0.604360 0.208722 O\n0.093983 0.899987 0.799974 O\n0.906017 0.100013 0.200027 O\n0.394094 0.324806 0.208577 O\n0.394095 0.883770 0.208578 O\n0.605906 0.116230 0.791424 O\n0.605906 0.675194 0.791424 O\n",
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],
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"density": 3.5970223210514556,
"density_atomic": 0.08005723109687873,
"volume": 162.3838324394265,
"volume_molar": 7.5222945853729275,
"formula_full": "Ca2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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}
]
}