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{
"id": "jvasp-29810",
"created_at": "2022-09-04T14:37:32.543078Z",
"updated_at": "2022-09-04T14:37:32.543086Z",
"structure_string": "Al8 H24 O24\n1.0\n8.794405 -0.087471 0.110378\n-0.051370 5.066547 0.029346\n0.114734 0.103252 9.349546\nAl H O\n8 24 24\ndirect\n0.332047 0.007640 0.487696 Al\n0.668191 0.011289 0.506502 Al\n0.839188 0.521484 0.507247 Al\n0.168941 0.503551 0.489216 Al\n0.828902 0.966659 0.009376 Al\n0.158363 0.017713 0.987647 Al\n0.329771 0.522404 0.984753 Al\n0.662813 0.459956 0.006411 Al\n0.459358 0.344693 0.203406 H\n0.541523 0.822311 0.884031 H\n0.696384 0.168596 0.795042 H\n0.401780 0.965151 0.100890 H\n0.389830 0.149424 0.819143 H\n0.789129 0.283730 0.219692 H\n0.107873 0.650137 0.814553 H\n0.013509 0.849176 0.209605 H\n0.607578 0.845913 0.182463 H\n0.080705 0.423602 0.122399 H\n0.964280 0.320729 0.885839 H\n0.811724 0.673551 0.798137 H\n0.264185 0.297919 0.278180 H\n0.613252 0.649807 0.694164 H\n0.988770 0.185420 0.380353 H\n0.484919 0.696215 0.376079 H\n0.482637 0.337267 0.615506 H\n0.199498 0.196234 0.699043 H\n0.029613 0.843317 0.611410 H\n0.596789 0.401238 0.369726 H\n0.304492 0.694963 0.697478 H\n0.891594 0.147546 0.679614 H\n0.233761 0.802749 0.274176 H\n0.791527 0.798970 0.298518 H\n0.191121 0.718791 0.872056 O\n0.984148 0.129945 0.884847 O\n0.800828 0.272760 0.114997 O\n0.823875 0.647465 0.901405 O\n0.175901 0.334638 0.097633 O\n0.315076 0.840831 0.092809 O\n0.670381 0.140967 0.897579 O\n0.514119 0.631704 0.883677 O\n0.478695 0.346349 0.099886 O\n0.004658 0.854482 0.105581 O\n0.687318 0.705394 0.618391 O\n0.822141 0.836544 0.397257 O\n0.192861 0.818798 0.373419 O\n0.808116 0.210856 0.621220 O\n0.323289 0.679663 0.593637 O\n0.693587 0.326548 0.394821 O\n0.177847 0.177596 0.596409 O\n0.490843 0.146031 0.603636 O\n0.507728 0.885290 0.380698 O\n-0.002123 0.377268 0.390909 O\n0.010589 0.651293 0.609539 O\n0.301817 0.221795 0.870094 O\n0.318464 0.324467 0.369343 O\n0.688204 0.764130 0.125238 O\n",
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"volume": 416.4565088997191,
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"formula_full": "Al8 H24 O24",
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},
{
"id": "jvasp-22033",
"created_at": "2022-09-04T14:37:32.957517Z",
"updated_at": "2022-09-04T14:37:32.957541Z",
"structure_string": "Ca8 Ga16 S32\n1.0\n11.341124 0.015419 -3.149712\n-6.541787 9.264252 -3.149712\n-0.014293 -0.027637 11.761278\nCa Ga S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622711 0.872711 0.745425 Ca\n0.127288 0.377288 0.754575 Ca\n0.377288 0.127288 0.254575 Ca\n0.872711 0.622712 0.245425 Ca\n0.886295 0.863063 0.998830 Ga\n0.531823 0.641004 0.999655 Ga\n0.358995 0.468177 0.500345 Ga\n0.641349 0.032168 0.500345 Ga\n0.468177 0.358995 0.000345 Ga\n0.358650 0.967832 0.499655 Ga\n0.641004 0.531823 0.499655 Ga\n0.032168 0.641349 0.000345 Ga\n0.387466 0.864234 0.001170 Ga\n0.863063 0.886296 0.498830 Ga\n0.135766 0.612534 0.498830 Ga\n0.113704 0.136936 0.001170 Ga\n0.612534 0.135766 0.998830 Ga\n0.136936 0.113704 0.501170 Ga\n0.967832 0.358650 0.999655 Ga\n0.864233 0.387466 0.501170 Ga\n0.087672 0.587345 0.672284 S\n0.084612 0.084939 0.672284 S\n0.412655 0.912328 0.827716 S\n0.915060 0.915387 0.827716 S\n0.815512 0.149330 0.997496 S\n0.084939 0.084612 0.172284 S\n0.151835 0.318016 0.502505 S\n0.850669 0.184488 0.502505 S\n0.681983 0.848165 0.997496 S\n0.184488 0.850670 0.002505 S\n0.848165 0.681983 0.497496 S\n0.149330 0.815512 0.497495 S\n0.318016 0.151835 0.002505 S\n0.159484 0.346509 0.002673 S\n0.343837 0.656811 0.497328 S\n0.653490 0.840516 0.497328 S\n0.343188 0.656162 0.002673 S\n0.587345 0.087672 0.172284 S\n0.840516 0.653490 0.997328 S\n0.346509 0.159484 0.502673 S\n0.656811 0.343837 0.997328 S\n0.585511 0.085177 0.673360 S\n0.411818 0.412150 0.826641 S\n0.914822 0.414489 0.826641 S\n0.587849 0.588182 0.673360 S\n0.414489 0.914822 0.326641 S\n0.588182 0.587849 0.173360 S\n0.085177 0.585511 0.173359 S\n0.412150 0.411818 0.326641 S\n0.912328 0.412655 0.327716 S\n0.656162 0.343189 0.502673 S\n0.915387 0.915060 0.327716 S\n",
"nsites": 56,
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],
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"volume": 1234.9358372158488,
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"formula_full": "Ca8 Ga16 S32",
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"spacegroup": 70
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{
"id": "jvasp-98483",
"created_at": "2022-09-04T14:35:57.965711Z",
"updated_at": "2022-09-04T14:35:57.965723Z",
"structure_string": "Sm12 Si8 Cl4 O32\n1.0\n6.295936 0.000000 0.000000\n-0.000000 7.045851 0.000000\n0.000000 0.000000 18.065009\nSm Si Cl O\n12 8 4 32\ndirect\n0.116324 0.200479 0.250000 Sm\n0.873525 0.481560 0.408401 Sm\n0.373524 0.018439 0.591599 Sm\n0.626476 0.981560 0.091599 Sm\n0.126476 0.518439 0.908401 Sm\n0.126476 0.518439 0.591599 Sm\n0.616324 0.299521 0.750000 Sm\n0.373524 0.018439 0.908401 Sm\n0.873525 0.481560 0.091599 Sm\n0.883677 0.799521 0.750000 Sm\n0.383676 0.700479 0.250000 Sm\n0.626476 0.981560 0.408401 Sm\n0.377963 0.472461 0.099584 Si\n0.877963 0.027539 0.900416 Si\n0.122037 0.972461 0.400416 Si\n0.622038 0.527539 0.599584 Si\n0.377963 0.472461 0.400416 Si\n0.877963 0.027539 0.599584 Si\n0.622038 0.527539 0.900416 Si\n0.122037 0.972461 0.099584 Si\n0.756339 0.446542 0.250000 Cl\n0.743662 0.946542 0.250000 Cl\n0.243662 0.553458 0.750000 Cl\n0.256338 0.053458 0.750000 Cl\n0.029415 0.840305 0.881500 O\n0.970585 0.159694 0.381500 O\n0.470585 0.340306 0.618500 O\n0.529416 0.659694 0.118500 O\n0.213714 0.485679 0.469660 O\n0.470585 0.340306 0.881500 O\n0.713714 0.014321 0.530340 O\n0.286287 0.985679 0.030340 O\n0.786287 0.514321 0.969660 O\n0.786287 0.514321 0.530340 O\n0.286287 0.985679 0.469660 O\n0.713714 0.014321 0.969660 O\n0.213714 0.485679 0.030340 O\n0.221711 0.462084 0.325374 O\n0.721711 0.037916 0.674626 O\n0.278289 0.962084 0.174626 O\n0.778290 0.537916 0.825374 O\n0.529416 0.659694 0.381500 O\n0.778290 0.537916 0.674626 O\n0.721711 0.037916 0.825374 O\n0.221711 0.462084 0.174626 O\n0.549386 0.300368 0.404501 O\n0.049386 0.199632 0.595500 O\n0.950615 0.800367 0.095499 O\n0.450615 0.699632 0.904501 O\n0.450615 0.699632 0.595500 O\n0.950615 0.800367 0.404501 O\n0.049386 0.199632 0.904501 O\n0.549386 0.300368 0.095499 O\n0.970585 0.159694 0.118500 O\n0.278289 0.962084 0.325374 O\n0.029415 0.840305 0.618500 O\n",
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"elements": [
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],
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"density_atomic": 0.06988051311858547,
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"formula_full": "Sm12 Si8 Cl4 O32",
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},
{
"id": "jvasp-96563",
"created_at": "2022-09-04T14:35:56.733253Z",
"updated_at": "2022-09-04T14:35:56.733270Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.211596 -0.000000 0.000000\n0.000000 8.211596 0.000000\n-0.000000 -0.000000 8.211596\nLi Mg Mn O\n8 4 12 32\ndirect\n0.497337 0.997337 0.502664 Li\n0.247337 0.247337 0.247337 Li\n0.252664 0.752664 0.747337 Li\n0.747337 0.252664 0.752664 Li\n0.997337 0.502664 0.497337 Li\n0.752664 0.747337 0.252664 Li\n0.502664 0.497337 0.997337 Li\n0.002663 0.002663 0.002663 Li\n0.625000 0.625000 0.625000 Mg\n0.875000 0.375000 0.125000 Mg\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.120188 0.129812 0.625000 Mn\n0.870189 0.125000 0.379812 Mn\n0.370188 0.375000 0.620189 Mn\n0.129812 0.625000 0.120188 Mn\n0.875000 0.879812 0.629812 Mn\n0.625000 0.120188 0.129812 Mn\n0.379812 0.870189 0.125000 Mn\n0.620189 0.370188 0.375000 Mn\n0.629812 0.875000 0.879812 Mn\n0.375000 0.620189 0.370188 Mn\n0.125000 0.379812 0.870189 Mn\n0.879812 0.629812 0.875000 Mn\n0.616175 0.883826 0.116175 O\n0.357918 0.376065 0.849372 O\n0.876066 0.650629 0.642083 O\n0.623935 0.349372 0.142083 O\n0.633825 0.133825 0.366175 O\n0.849372 0.357918 0.376065 O\n0.373935 0.607918 0.599372 O\n0.116175 0.616175 0.883826 O\n0.107918 0.900629 0.626065 O\n0.349372 0.142083 0.623935 O\n0.133825 0.366175 0.633825 O\n0.642083 0.876066 0.650629 O\n0.650629 0.642083 0.876066 O\n0.883826 0.116175 0.616175 O\n0.142083 0.623935 0.349372 O\n0.626065 0.107918 0.900629 O\n0.857918 0.123935 0.150628 O\n0.900629 0.626065 0.107918 O\n0.376065 0.849372 0.357918 O\n0.383825 0.383825 0.383825 O\n0.599372 0.373935 0.607918 O\n0.400629 0.873935 0.892083 O\n0.873935 0.892083 0.400629 O\n0.150628 0.857918 0.123935 O\n0.366175 0.633825 0.133825 O\n0.099372 0.126065 0.392083 O\n0.866175 0.866175 0.866175 O\n0.392083 0.099372 0.126065 O\n0.607918 0.599372 0.373935 O\n0.126065 0.392083 0.099372 O\n0.892083 0.400629 0.873935 O\n0.123935 0.150628 0.857918 O\n",
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"formula_full": "Li8 Mg4 Mn12 O32",
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{
"id": "jvasp-96871",
"created_at": "2022-09-04T14:35:56.654605Z",
"updated_at": "2022-09-04T14:35:56.654631Z",
"structure_string": "K16 Ge4 H16 N8 O12\n1.0\n10.501962 0.000000 -3.000044\n0.000000 6.400803 0.000000\n0.029986 0.000000 12.162056\nK Ge H N O\n16 4 16 8 12\ndirect\n0.637700 0.387020 0.613620 K\n0.198961 0.112160 0.326438 K\n0.801039 0.612160 0.173562 K\n0.198961 0.387840 0.826438 K\n0.855164 0.181606 0.401052 K\n0.144836 0.681606 0.098948 K\n0.144836 0.818394 0.598949 K\n0.855164 0.318394 0.901052 K\n0.801039 0.887839 0.673563 K\n0.485673 0.621808 0.147184 K\n0.485673 0.878191 0.647184 K\n0.514327 0.378192 0.852817 K\n0.637700 0.112980 0.113620 K\n0.362300 0.612979 0.386381 K\n0.362300 0.887020 0.886381 K\n0.514327 0.121808 0.352817 K\n0.300705 0.191431 0.101067 Ge\n0.699295 0.691431 0.398933 Ge\n0.300705 0.308569 0.601067 Ge\n0.699295 0.808569 0.898934 Ge\n0.014776 0.812937 0.319532 H\n0.935564 0.080221 0.197200 H\n0.064436 0.580221 0.302801 H\n0.064436 0.919778 0.802801 H\n0.935565 0.419778 0.697200 H\n0.985224 0.187062 0.680469 H\n0.014776 0.687062 0.819532 H\n0.985224 0.312938 0.180469 H\n0.109103 0.052365 0.959457 H\n0.890898 0.552365 0.540544 H\n0.890897 0.947635 0.040544 H\n0.109103 0.447635 0.459457 H\n0.066852 0.181237 0.060745 H\n0.933148 0.681237 0.439255 H\n0.933148 0.818763 0.939255 H\n0.066852 0.318763 0.560746 H\n0.903433 0.222917 0.160856 N\n0.096567 0.777083 0.839145 N\n0.903433 0.277083 0.660856 N\n0.096567 0.722917 0.339144 N\n0.874653 0.689372 0.493164 N\n0.874653 0.810627 0.993165 N\n0.125347 0.310628 0.506836 N\n0.125347 0.189372 0.006836 N\n0.340248 0.557657 0.666272 O\n0.394764 0.263618 0.008356 O\n0.605236 0.763618 0.491644 O\n0.605236 0.736381 0.991645 O\n0.394765 0.236382 0.508356 O\n0.301749 0.382991 0.206676 O\n0.698251 0.882990 0.293324 O\n0.698251 0.617009 0.793325 O\n0.301749 0.117009 0.706676 O\n0.659752 0.442343 0.333728 O\n0.340248 0.942342 0.166272 O\n0.659752 0.057657 0.833729 O\n",
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{
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"created_at": "2022-09-04T14:35:56.575721Z",
"updated_at": "2022-09-04T14:35:56.575738Z",
"structure_string": "Fe24 O32\n1.0\n8.144257 -0.000000 0.000000\n0.000000 8.144257 0.000000\n0.000000 0.000000 8.144257\nFe O\n24 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.375000 0.375000 0.875000 Fe\n0.625000 0.625000 0.125000 Fe\n0.875000 0.375000 0.375000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.875000 0.875000 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.750000 0.750000 Fe\n0.500000 0.250000 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.375000 0.875000 0.375000 Fe\n0.750000 0.500000 0.750000 Fe\n0.250000 0.500000 0.250000 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.250000 0.000000 0.750000 Fe\n0.750000 0.000000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Fe\n0.750000 0.750000 0.500000 Fe\n0.000000 0.250000 0.750000 Fe\n0.511545 0.511545 0.738455 O\n0.988455 0.988455 0.261545 O\n0.988455 0.261545 0.988455 O\n0.011545 0.738455 0.011545 O\n0.011545 0.011545 0.738455 O\n0.511545 0.738455 0.511545 O\n0.738455 0.011545 0.011545 O\n0.761545 0.261545 0.761545 O\n0.238455 0.738455 0.238455 O\n0.261545 0.488455 0.488455 O\n0.738455 0.511545 0.511545 O\n0.261545 0.988455 0.988455 O\n0.488455 0.488455 0.261545 O\n0.488455 0.261545 0.488455 O\n0.738455 0.238455 0.238455 O\n0.511545 0.011545 0.238455 O\n0.761545 0.988455 0.488455 O\n0.238455 0.011545 0.511545 O\n0.488455 0.761545 0.988455 O\n0.511545 0.238455 0.011545 O\n0.988455 0.488455 0.761545 O\n0.011545 0.511545 0.238455 O\n0.238455 0.511545 0.011545 O\n0.761545 0.488455 0.988455 O\n0.011545 0.238455 0.511545 O\n0.988455 0.761545 0.488455 O\n0.761545 0.761545 0.261545 O\n0.488455 0.988455 0.761545 O\n0.738455 0.738455 0.738455 O\n0.261545 0.261545 0.261545 O\n0.261545 0.761545 0.761545 O\n0.238455 0.238455 0.738455 O\n",
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"formula_full": "Fe24 O32",
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{
"id": "jvasp-98074",
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