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{
"id": "jvasp-119368",
"created_at": "2022-09-04T14:38:31.577303Z",
"updated_at": "2022-09-04T14:38:31.577326Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.100326 0.051778 0.818702\n-2.535408 7.941347 0.721813\n-0.370757 -0.123159 8.571202\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.632604 0.318622 0.171503 Li\n0.367396 0.681378 0.828496 Li\n0.760806 0.413099 0.780684 Mn\n0.239193 0.586901 0.219315 Mn\n0.296576 0.110585 0.609656 Mn\n0.703425 0.889416 0.390344 Mn\n0.142893 0.739801 0.562335 P\n0.857108 0.260201 0.437664 P\n0.850327 0.738806 0.061388 P\n0.149673 0.261194 0.938612 P\n0.864222 0.924284 0.864243 H\n0.135777 0.075715 0.135755 H\n0.695874 0.261776 0.604417 O\n0.338589 0.876045 0.641397 O\n0.661411 0.123955 0.358602 O\n0.244131 0.195130 0.098561 O\n0.755869 0.804870 0.901438 O\n0.304125 0.738225 0.395583 O\n0.883060 0.307227 0.979410 O\n0.891432 0.879968 0.168025 O\n0.127048 0.222731 0.453593 O\n0.872953 0.777271 0.546406 O\n0.615170 0.582277 0.131245 O\n0.384830 0.417723 0.868754 O\n0.898334 0.425320 0.330459 O\n0.108568 0.120032 0.831974 O\n0.116940 0.692773 0.020590 O\n0.101665 0.574681 0.669541 O\n",
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{
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"structure_string": "Na12 Ni4 O8\n1.0\n0.000000 5.719251 -0.068504\n8.722446 0.000000 0.000000\n0.000000 -2.909499 -7.273126\nNa Ni O\n12 4 8\ndirect\n0.266495 0.284131 0.189969 Na\n0.236477 0.966891 0.372914 Na\n0.255014 0.536989 0.498100 Na\n0.266495 0.215870 0.689969 Na\n0.236477 0.533110 0.872914 Na\n0.255014 0.963012 -0.001901 Na\n0.733505 0.715870 0.810031 Na\n0.763522 0.466891 0.127086 Na\n0.733505 0.784131 0.310031 Na\n0.744986 0.463012 0.501900 Na\n0.763522 0.033110 0.627086 Na\n0.744986 0.036989 0.001900 Na\n0.200607 0.822596 0.670372 Ni\n0.799393 0.322596 0.829629 Ni\n0.200607 0.677405 0.170371 Ni\n0.799393 0.177404 0.329628 Ni\n0.445818 0.960118 0.724393 O\n0.445818 0.539883 0.224392 O\n0.554182 0.039883 0.275607 O\n0.034441 0.179710 0.888652 O\n0.965559 0.679710 0.611348 O\n0.034441 0.320290 0.388652 O\n0.965559 0.820290 0.111348 O\n0.554182 0.460117 0.775608 O\n",
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"volume": 364.56462185383884,
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"formula_full": "Na12 Ni4 O8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 14
},
{
"id": "jvasp-87971",
"created_at": "2022-09-04T14:36:19.937361Z",
"updated_at": "2022-09-04T14:36:19.937389Z",
"structure_string": "K16 Zn4 O12\n1.0\n6.961146 -0.042070 0.069427\n2.896021 8.106026 1.886813\n0.026860 0.012073 10.897112\nK Zn O\n16 4 12\ndirect\n0.162491 0.877611 0.621508 K\n0.900387 0.864593 0.203322 K\n0.837509 0.122389 0.378492 K\n0.223405 0.342494 0.009784 K\n0.622053 0.082519 0.883473 K\n0.377128 0.087178 0.336629 K\n0.622872 0.912822 0.663371 K\n0.022642 0.438723 0.294284 K\n0.977359 0.561277 0.705716 K\n0.489972 0.537266 0.801681 K\n0.510028 0.462735 0.198318 K\n0.690398 0.355949 0.587550 K\n0.776595 0.657506 0.990216 K\n0.377947 0.917481 0.116527 K\n0.309602 0.644051 0.412449 K\n0.099614 0.135407 0.796678 K\n0.833040 0.230221 0.060144 Zn\n0.166961 0.769779 0.939855 Zn\n0.284633 0.282136 0.563435 Zn\n0.715368 0.717864 0.436565 Zn\n0.061490 0.160453 0.181964 O\n0.938511 0.839547 0.818035 O\n0.352040 0.317915 0.722812 O\n0.395177 0.844617 0.889302 O\n0.604823 0.155383 0.110698 O\n0.148834 0.631104 0.098451 O\n0.851167 0.368896 0.901549 O\n0.446584 0.316973 0.422210 O\n0.553417 0.683027 0.577790 O\n0.071316 0.199771 0.533200 O\n0.928684 0.800230 0.466800 O\n0.647960 0.682085 0.277188 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 616.0481142042224,
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"formula_full": "K16 Zn4 O12",
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"formula_anonymous": "AB3C4",
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{
"id": "jvasp-9423",
"created_at": "2022-09-04T14:36:42.299687Z",
"updated_at": "2022-09-04T14:36:42.299738Z",
"structure_string": "Li4 Ga4 S8\n1.0\n6.262687 0.000000 0.000000\n0.000000 6.552438 0.000000\n0.000000 0.000000 7.834132\nLi Ga S\n4 4 8\ndirect\n0.619134 0.585698 0.122551 Li\n0.119134 0.914302 0.622551 Li\n0.619134 0.085698 0.377449 Li\n0.119134 0.414302 0.877449 Li\n0.622114 0.574638 0.625856 Ga\n0.122114 0.425363 0.374144 Ga\n0.122114 0.925363 0.125856 Ga\n0.622114 0.074637 0.874144 Ga\n0.990487 0.069513 0.880841 S\n0.990487 0.569513 0.619158 S\n0.490487 0.930488 0.119159 S\n0.490487 0.430487 0.380841 S\n0.504475 0.907815 0.633234 S\n0.004475 0.092186 0.366766 S\n0.004475 0.592186 0.133234 S\n0.504475 0.407815 0.866766 S\n",
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],
"chemical_system": "Ga-Li-S",
"density": 2.9089665299508876,
"density_atomic": 0.049769751311978985,
"volume": 321.4804088472307,
"volume_molar": 12.10000171037733,
"formula_full": "Li4 Ga4 S8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-119931",
"created_at": "2022-09-04T14:38:54.262029Z",
"updated_at": "2022-09-04T14:38:54.262056Z",
"structure_string": "Ba1 Ca1 Br1\n1.0\n5.995360 2.649922 0.000000\n3.360879 7.691847 0.000000\n0.000000 0.000000 3.947361\nBa Ca Br\n1 1 1\ndirect\n-0.047523 -0.042083 0.000000 Ba\n-0.047667 0.458052 0.000000 Ca\n0.452287 -0.041932 0.000000 Br\n",
"nsites": 3,
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"density": 2.909011519843831,
"density_atomic": 0.020425026156506494,
"volume": 146.87863687480933,
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"formula_anonymous": "ABC",
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"spacegroup": 10
},
{
"id": "jvasp-12752",
"created_at": "2022-09-04T14:38:14.187004Z",
"updated_at": "2022-09-04T14:38:14.187026Z",
"structure_string": "Rb2 Ge2 Cl6\n1.0\n0.000000 5.774635 -0.098676\n6.983369 0.000000 0.000000\n0.000000 -2.332159 -7.446950\nRb Ge Cl\n2 2 6\ndirect\n0.673992 0.750000 0.296338 Rb\n0.326007 0.250000 0.703662 Rb\n0.935553 0.750000 0.884930 Ge\n0.064447 0.250000 0.115071 Ge\n0.340539 0.750000 0.868768 Cl\n0.659461 0.250000 0.131233 Cl\n0.186447 0.499913 0.323502 Cl\n0.813552 -0.000087 0.676498 Cl\n0.186447 0.000087 0.323502 Cl\n0.813552 0.500087 0.676498 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.033121816690366894,
"volume": 301.91580653570816,
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"formula_full": "Rb2 Ge2 Cl6",
"formula_reduced": "RbGeCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 11
},
{
"id": "jvasp-105685",
"created_at": "2022-09-04T14:35:50.279550Z",
"updated_at": "2022-09-04T14:35:50.279569Z",
"structure_string": "Rb3 Dy1 Cl6\n1.0\n6.918504 0.000000 3.994400\n2.306168 6.522828 3.994400\n-0.000000 -0.000000 7.988800\nRb Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.768420 0.231580 0.231580 Cl\n0.231580 0.231580 0.768420 Cl\n0.231580 0.768420 0.768420 Cl\n0.231580 0.768420 0.231580 Cl\n0.768420 0.231580 0.768420 Cl\n0.768420 0.768420 0.231580 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.9092179701805154,
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},
{
"id": "jvasp-108572",
"created_at": "2022-09-04T14:38:17.543588Z",
"updated_at": "2022-09-04T14:38:17.543614Z",
"structure_string": "Na2 In1 Cu1 Cl6\n1.0\n6.119170 -0.000000 3.532904\n2.039723 5.769209 3.532904\n-0.000000 -0.000000 7.065809\nNa In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.745527 0.254473 0.254472 Cl\n0.254472 0.254473 0.745527 Cl\n0.254472 0.745528 0.745527 Cl\n0.254472 0.745528 0.254472 Cl\n0.745527 0.254473 0.745527 Cl\n0.745527 0.745528 0.254472 Cl\n",
"nsites": 10,
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"volume": 249.44263448852945,
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"formula_full": "Na2 In1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
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"formula_full": "Mo2 Se2 Cl14 O2",
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"spacegroup": 2
},
{
"id": "jvasp-48509",
"created_at": "2022-09-04T14:36:02.832238Z",
"updated_at": "2022-09-04T14:36:02.832268Z",
"structure_string": "Na12 Co2 O8\n1.0\n7.421553 0.000000 0.000000\n0.000000 7.421553 0.000000\n-0.000000 0.000000 5.405341\nNa Co O\n12 2 8\ndirect\n0.711131 0.711131 0.500000 Na\n0.788869 0.788869 0.000000 Na\n0.000000 0.500000 0.404872 Na\n0.000000 0.500000 0.904872 Na\n0.211131 0.788869 0.000000 Na\n0.211131 0.211131 0.000000 Na\n0.788869 0.211131 0.000000 Na\n0.288869 0.711131 0.500000 Na\n0.500000 0.000000 0.095128 Na\n0.500000 0.000000 0.595127 Na\n0.711131 0.288869 0.500000 Na\n0.288869 0.288869 0.500000 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.754713 0.674896 O\n0.754713 0.000000 0.325104 O\n0.500000 0.254714 0.825104 O\n0.500000 0.745286 0.825104 O\n0.245286 0.000000 0.325104 O\n0.254714 0.500000 0.174896 O\n0.000000 0.245286 0.674896 O\n0.745286 0.500000 0.174896 O\n",
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"volume": 297.72320356851344,
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"formula_full": "Na12 Co2 O8",
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},
{
"id": "jvasp-90017",
"created_at": "2022-09-04T14:35:56.573785Z",
"updated_at": "2022-09-04T14:35:56.573804Z",
"structure_string": "Co1 Cl2 O6\n1.0\n-3.560388 -2.524199 0.540909\n-3.560388 2.524199 0.540909\n-5.841081 0.000000 -6.282007\nCo Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.348567 0.348567 0.241716 Cl\n0.651433 0.651433 0.758285 Cl\n0.737816 0.234788 0.844267 O\n0.765212 0.262184 0.155733 O\n0.262184 0.765212 0.155733 O\n0.234788 0.737816 0.844267 O\n0.605641 0.605641 0.437857 O\n0.394359 0.394359 0.562143 O\n",
"nsites": 9,
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"volume": 128.86477943504684,
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"formula_full": "Co1 Cl2 O6",
"formula_reduced": "Co(ClO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-57779",
"created_at": "2022-09-04T14:37:13.917974Z",
"updated_at": "2022-09-04T14:37:13.918003Z",
"structure_string": "Mg4 S4 O16\n1.0\n4.762537 -0.000000 0.000000\n-0.000000 6.667796 0.000000\n0.000000 0.000000 8.651149\nMg S O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.976967 0.750000 0.321071 S\n0.476966 0.250000 0.178929 S\n0.023034 0.250000 0.678929 S\n0.523034 0.750000 0.821071 S\n0.661484 0.932889 0.875215 O\n0.161483 0.067112 0.624785 O\n0.661484 0.567112 0.875215 O\n0.161483 0.432889 0.624785 O\n0.338517 0.067112 0.124785 O\n0.838517 0.932889 0.375215 O\n0.960177 0.750000 0.147305 O\n0.274896 0.750000 0.374552 O\n0.039824 0.250000 0.852696 O\n0.539824 0.750000 0.647305 O\n0.838517 0.567112 0.375215 O\n0.774896 0.250000 0.125448 O\n0.725105 0.250000 0.625448 O\n0.225105 0.750000 0.874552 O\n0.460176 0.250000 0.352695 O\n0.338517 0.432889 0.124785 O\n",
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}
]
}