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{
"id": "jvasp-103940",
"created_at": "2022-09-04T14:36:51.748268Z",
"updated_at": "2022-09-04T14:36:51.748278Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.430871 0.003373 -1.560805\n-0.597716 5.623625 -1.682741\n-0.032265 -0.019033 6.977235\nMg H C O\n2 4 6 8\ndirect\n0.522574 0.482781 0.185362 Mg\n0.030327 0.982790 0.185360 Mg\n0.847332 0.511885 0.715282 H\n0.937631 0.812336 0.694732 H\n0.124640 0.312323 0.694720 H\n0.235547 0.011894 0.715283 H\n0.171621 0.826060 0.698703 C\n0.894630 0.326050 0.698702 C\n0.400785 0.789520 0.896471 C\n0.183348 0.699819 0.479697 C\n0.663879 0.199817 0.479698 C\n0.863226 0.289518 0.896478 C\n0.406677 0.110598 0.454532 O\n0.743969 0.213605 0.321745 O\n0.415356 0.610591 0.454527 O\n0.610955 0.319531 0.920292 O\n0.676872 0.819533 0.920272 O\n0.097308 0.243844 0.038475 O\n0.308700 0.743837 0.038478 O\n0.945315 0.713605 0.321745 O\n",
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{
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"created_at": "2022-09-04T14:36:51.558051Z",
"updated_at": "2022-09-04T14:36:51.558085Z",
"structure_string": "Mn2 Nb6 S12\n1.0\n2.921146 -5.059573 0.000000\n2.921146 5.059573 -0.000000\n-0.000000 0.000000 12.297703\nMn Nb S\n2 6 12\ndirect\n0.666668 0.333334 0.250000 Mn\n0.333334 0.666668 0.750000 Mn\n0.333334 0.666668 0.498786 Nb\n0.666668 0.333334 0.998786 Nb\n0.666668 0.333334 0.501214 Nb\n0.333334 0.666668 0.001214 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.330040 0.997367 0.128415 S\n0.332674 0.330040 0.628415 S\n0.669961 0.002635 0.628415 S\n0.330040 0.332674 0.371585 S\n0.667328 0.997367 0.371585 S\n0.669962 0.667328 0.871585 S\n0.002635 0.669961 0.371585 S\n0.997367 0.330040 0.871585 S\n0.002634 0.332673 0.128415 S\n0.332673 0.002634 0.871585 S\n0.667328 0.669962 0.128415 S\n0.997367 0.667328 0.628415 S\n",
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"volume": 363.51398701611436,
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"formula_full": "Mn2 Nb6 S12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 182
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{
"id": "jvasp-50429",
"created_at": "2022-09-04T14:36:51.567389Z",
"updated_at": "2022-09-04T14:36:51.567417Z",
"structure_string": "Tb4 Ga4 O12\n1.0\n5.305843 0.000000 0.000000\n0.000000 5.600588 0.000000\n0.000000 0.000000 7.620040\nTb Ga O\n4 4 12\ndirect\n0.018485 0.067896 0.990926 Tb\n0.481515 0.567896 0.990926 Tb\n0.518484 0.432105 0.490926 Tb\n0.981515 0.932105 0.490926 Tb\n-0.000002 0.500000 0.240925 Ga\n0.500001 -0.000000 0.240925 Ga\n0.499998 0.000000 0.740925 Ga\n0.000002 0.500000 0.740925 Ga\n0.805232 0.196669 0.295501 O\n0.694768 0.696669 0.295501 O\n0.694766 0.696670 0.686351 O\n0.606680 0.965389 0.990927 O\n0.393319 0.034611 0.490927 O\n0.194767 0.803331 0.186351 O\n0.305232 0.303331 0.795501 O\n0.194768 0.803331 0.795501 O\n0.805233 0.196669 0.686351 O\n0.106680 0.534612 0.490927 O\n0.305233 0.303331 0.186351 O\n0.893319 0.465389 0.990927 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08832521921408111,
"volume": 226.43589427753756,
"volume_molar": 6.818144142279048,
"formula_full": "Tb4 Ga4 O12",
"formula_reduced": "TbGaO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-21188",
"created_at": "2022-09-04T14:36:51.518363Z",
"updated_at": "2022-09-04T14:36:51.518390Z",
"structure_string": "Ca4 Fe2 Ir2 O12\n1.0\n0.000000 5.304436 0.000064\n5.498936 0.000000 0.000000\n0.000000 -5.299505 -7.577540\nCa Fe Ir O\n4 2 2 12\ndirect\n0.265262 0.060105 0.249626 Ca\n0.734740 0.560105 0.250375 Ca\n0.265262 0.439896 0.749626 Ca\n0.734740 0.939896 0.750375 Ca\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500001 0.500000 0.500000 Ir\n0.500001 0.000000 0.000000 Ir\n0.760447 0.208069 0.950982 O\n0.654943 0.694763 0.952775 O\n0.239556 0.708069 0.549018 O\n0.851789 0.975822 0.256917 O\n0.148214 0.024179 0.743084 O\n0.239555 0.791932 0.049018 O\n0.345060 0.305238 0.047226 O\n0.654942 0.805238 0.452775 O\n0.345060 0.194763 0.547226 O\n0.851789 0.524179 0.756917 O\n0.760446 0.291931 0.450982 O\n0.148213 0.475822 0.243084 O\n",
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],
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"density": 6.3741466025327895,
"density_atomic": 0.09048728208800459,
"volume": 221.02553572720572,
"volume_molar": 6.655234438518209,
"formula_full": "Ca4 Fe2 Ir2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-14264",
"created_at": "2022-09-04T14:37:04.104186Z",
"updated_at": "2022-09-04T14:37:04.104218Z",
"structure_string": "Ta4 Sn2 O14\n1.0\n4.767783 -0.000000 -1.353283\n0.070904 5.182742 0.249804\n-0.119912 0.553954 8.652923\nTa Sn O\n4 2 14\ndirect\n0.610036 0.803557 0.675493 Ta\n0.065457 0.303557 0.675493 Ta\n0.389963 0.196442 0.324506 Ta\n0.934542 0.696442 0.324506 Ta\n0.769956 0.250000 0.000000 Sn\n0.230042 0.750000 -0.000000 Sn\n0.691049 0.996798 0.282780 O\n0.408270 0.503201 0.717220 O\n0.905455 0.027845 0.838314 O\n0.067141 0.472154 0.161686 O\n0.682976 0.164860 0.551889 O\n0.622773 0.750000 -0.000000 O\n0.377226 0.250000 -0.000000 O\n0.591729 0.496798 0.282780 O\n0.308950 0.003201 0.717220 O\n0.868912 0.664860 0.551889 O\n0.317023 0.835139 0.448110 O\n0.131087 0.335139 0.448110 O\n0.932858 0.527845 0.838313 O\n0.094544 0.972154 0.161686 O\n",
"nsites": 20,
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"elements": [
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"density": 9.271944540454216,
"density_atomic": 0.09422343599774673,
"volume": 212.26141658088423,
"volume_molar": 6.391340642835414,
"formula_full": "Ta4 Sn2 O14",
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"formula_anonymous": "AB2C7",
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"spacegroup": 15
},
{
"id": "jvasp-27509",
"created_at": "2022-09-04T14:36:51.511023Z",
"updated_at": "2022-09-04T14:36:51.511054Z",
"structure_string": "Er6 Ga2 S12\n1.0\n6.403530 0.000000 0.000000\n0.000000 8.221038 -1.871063\n0.000000 0.086312 8.430830\nEr Ga S\n6 2 12\ndirect\n0.745579 0.283523 0.085732 Er\n0.745579 0.914269 0.716477 Er\n0.245579 0.085731 0.283523 Er\n0.837628 0.402812 0.597188 Er\n0.337628 0.597188 0.402812 Er\n0.245579 0.716477 0.914269 Er\n0.212280 0.201874 0.798126 Ga\n0.712280 0.798126 0.201874 Ga\n0.028140 0.100956 0.564701 S\n0.528140 0.899044 0.435300 S\n0.063085 0.039354 0.960645 S\n0.543043 0.630571 0.694946 S\n0.043043 0.369429 0.305055 S\n0.543043 0.305054 0.369429 S\n0.043043 0.694946 0.630571 S\n0.566083 0.218719 0.781281 S\n0.066083 0.781281 0.218720 S\n0.563085 0.960645 0.039355 S\n0.528140 0.564701 0.100956 S\n0.028140 0.435299 0.899044 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.702729038868788,
"density_atomic": 0.04495756849818094,
"volume": 444.8639165351933,
"volume_molar": 13.395165622099128,
"formula_full": "Er6 Ga2 S12",
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},
{
"id": "jvasp-45399",
"created_at": "2022-09-04T14:36:51.489999Z",
"updated_at": "2022-09-04T14:36:51.490012Z",
"structure_string": "Sr4 P4 S12\n1.0\n0.000000 6.684582 0.008852\n7.579378 0.000000 0.000000\n0.000000 -6.387342 -9.434799\nSr P S\n4 4 12\ndirect\n0.708493 0.611762 0.749674 Sr\n0.291507 0.111761 0.750326 Sr\n0.291507 0.388239 0.250326 Sr\n0.708493 0.888239 0.249674 Sr\n0.370744 0.608818 0.933869 P\n0.629257 0.108818 0.566131 P\n0.629256 0.391182 0.066131 P\n0.370744 0.891182 0.433869 P\n0.782594 0.308222 0.963081 S\n0.217406 0.808222 0.536920 S\n0.137746 0.504111 0.738427 S\n0.862254 0.004111 0.761573 S\n0.862254 0.495889 0.261573 S\n0.405512 0.199643 0.057034 S\n0.594488 0.800357 0.942967 S\n0.405512 0.300357 0.557034 S\n0.782594 0.191778 0.463081 S\n0.594488 0.699643 0.442967 S\n0.137746 0.995889 0.238427 S\n0.217406 0.691778 0.036919 S\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.041877335844153235,
"volume": 477.5852999443452,
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"formula_full": "Sr4 P4 S12",
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},
{
"id": "jvasp-21305",
"created_at": "2022-09-04T14:36:51.424376Z",
"updated_at": "2022-09-04T14:36:51.424401Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n5.142240 0.204599 1.280082\n1.556682 6.628526 0.500252\n0.253752 -0.167144 6.820450\nZn Cu Si O\n2 2 4 12\ndirect\n0.749999 0.234907 0.765093 Zn\n0.250000 0.765094 0.234907 Zn\n0.249998 0.105354 0.894648 Cu\n0.749998 0.894650 0.105352 Cu\n0.242365 0.216248 0.386869 Si\n0.257633 0.613132 0.783752 Si\n0.742365 0.386870 0.216247 Si\n0.757634 0.783753 0.613131 Si\n0.633554 0.968047 0.789713 O\n0.866445 0.210285 0.031954 O\n0.626754 0.615392 0.138559 O\n0.873244 0.861443 0.384608 O\n0.373244 0.384608 0.861441 O\n0.013845 0.618058 0.676443 O\n0.986153 0.381944 0.323557 O\n0.513846 0.676444 0.618058 O\n0.366444 0.031954 0.210286 O\n0.486154 0.323559 0.381942 O\n0.126755 0.138559 0.615392 O\n0.133555 0.789716 0.968046 O\n",
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"elements": [
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"density_atomic": 0.0876133391017007,
"volume": 228.27574208516577,
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"formula_full": "Zn2 Cu2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-49671",
"created_at": "2022-09-04T14:37:04.126194Z",
"updated_at": "2022-09-04T14:37:04.126219Z",
"structure_string": "Zn4 Co2 Sb2 O12\n1.0\n0.000000 5.143325 -0.017472\n7.631298 0.000000 0.000000\n0.000000 0.001578 -5.205582\nZn Co Sb O\n4 2 2 12\ndirect\n0.486298 0.250000 0.555879 Zn\n0.513703 0.750000 0.444120 Zn\n0.988163 0.250000 0.024460 Zn\n0.011838 0.750000 0.975539 Zn\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.326434 0.434158 0.314779 O\n0.614332 0.250000 0.925621 O\n0.673568 0.934158 0.685220 O\n0.128385 0.750000 0.574999 O\n0.183185 0.067059 0.822174 O\n0.816816 0.932941 0.177825 O\n0.183185 0.432941 0.822174 O\n0.326434 0.065842 0.314779 O\n0.871616 0.250000 0.425001 O\n0.673568 0.565842 0.685220 O\n0.816816 0.567060 0.177825 O\n0.385669 0.750000 0.074378 O\n",
"nsites": 20,
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"formula_full": "Zn4 Co2 Sb2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-45340",
"created_at": "2022-09-04T14:36:51.340393Z",
"updated_at": "2022-09-04T14:36:51.340409Z",
"structure_string": "Y8 S8 O4\n1.0\n0.000000 6.867673 0.016763\n6.898792 0.000000 0.000000\n0.000000 -1.362777 -8.157695\nY S O\n8 8 4\ndirect\n0.249499 0.054735 0.137591 Y\n0.250500 0.554734 0.862408 Y\n0.750500 0.945265 0.862409 Y\n0.749499 0.445265 0.137591 Y\n0.320756 0.144092 0.576139 Y\n0.179244 0.644091 0.423860 Y\n0.679243 0.855908 0.423861 Y\n0.820756 0.355908 0.576139 Y\n0.924100 0.133067 0.318897 S\n0.530374 0.777299 0.076328 S\n0.969625 0.277299 0.923672 S\n0.469625 0.222701 0.923672 S\n0.575899 0.633066 0.681103 S\n0.424100 0.366933 0.318896 S\n0.030374 0.722701 0.076328 S\n0.075899 0.866933 0.681103 S\n0.350343 0.912679 0.383185 O\n0.649656 0.087320 0.616814 O\n0.149656 0.412680 0.616814 O\n0.850343 0.587320 0.383186 O\n",
"nsites": 20,
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"elements": [
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"volume": 386.3429586366444,
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"formula_full": "Y8 S8 O4",
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"spacegroup": 14
},
{
"id": "jvasp-50058",
"created_at": "2022-09-04T14:36:52.157826Z",
"updated_at": "2022-09-04T14:36:52.157859Z",
"structure_string": "Al8 O12\n1.0\n2.422137 -4.195263 0.000000\n2.422137 4.195263 0.000000\n-0.000000 0.000000 9.039856\nAl O\n8 12\ndirect\n0.666668 0.333334 0.961424 Al\n0.666668 0.333334 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666668 0.333334 0.538577 Al\n0.333334 0.666668 0.038577 Al\n0.333334 0.666668 0.750000 Al\n0.333334 0.666668 0.461424 Al\n0.031929 0.676703 0.887926 O\n0.968073 0.644776 0.387926 O\n0.323297 0.355226 0.887926 O\n0.355226 0.323297 0.387926 O\n0.031929 0.355226 0.612075 O\n0.323298 0.968072 0.612075 O\n0.644776 0.968073 0.887926 O\n0.676703 0.031929 0.387926 O\n0.676704 0.644776 0.112074 O\n0.355226 0.031929 0.112074 O\n0.968072 0.323298 0.112074 O\n0.644776 0.676704 0.612075 O\n",
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"elements": [
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"volume": 183.71702489302024,
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"formula_full": "Al8 O12",
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"spacegroup": 163
},
{
"id": "jvasp-54780",
"created_at": "2022-09-04T14:37:04.711996Z",
"updated_at": "2022-09-04T14:37:04.712012Z",
"structure_string": "Sb4 H4 O12\n1.0\n5.373006 5.362724 0.000000\n0.000000 5.362724 5.007192\n5.373006 0.000000 5.007192\nSb H O\n4 4 12\ndirect\n0.997968 0.496866 0.002440 Sb\n0.997275 0.997559 0.503134 Sb\n0.496867 0.997967 0.002726 Sb\n0.997561 0.997273 0.002033 Sb\n0.588216 0.052082 0.264499 H\n0.052083 0.588215 0.595205 H\n0.404796 0.735501 0.947918 H\n0.735502 0.404794 0.411785 H\n0.308745 0.308743 0.941256 O\n0.930911 0.930910 0.319090 O\n0.897364 0.337506 0.341910 O\n0.337508 0.897362 0.923221 O\n0.681711 0.070252 0.690165 O\n0.076780 0.658090 0.662493 O\n0.680911 0.680910 0.069090 O\n0.058745 0.058744 0.691256 O\n0.942128 0.309834 0.929748 O\n0.658091 0.076779 0.102637 O\n0.070253 0.681710 0.057873 O\n0.309836 0.942127 0.318290 O\n",
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"elements": [
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],
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"density": 3.930826169198034,
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"volume": 288.5539421147565,
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"formula_full": "Sb4 H4 O12",
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"spacegroup": 43
}
]
}