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{
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{
"id": "jvasp-109002",
"created_at": "2022-09-04T14:38:15.494202Z",
"updated_at": "2022-09-04T14:38:15.494229Z",
"structure_string": "Rb2 Tl2 Br6\n1.0\n7.096402 -0.000000 4.097110\n2.365467 6.690552 4.097110\n-0.000000 -0.000000 8.194219\nRb Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.757632 0.242368 0.242368 Br\n0.242368 0.242368 0.757632 Br\n0.242369 0.757632 0.757632 Br\n0.242369 0.757632 0.242368 Br\n0.757632 0.242368 0.757632 Br\n0.757632 0.757632 0.242368 Br\n",
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{
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"structure_string": "Mg1 Tl1 F3\n1.0\n4.102860 0.000728 0.003213\n-0.000772 4.102782 0.006385\n-0.003367 -0.006665 4.102990\nMg Tl F\n1 1 3\ndirect\n0.500000 0.511998 0.502001 Mg\n-0.000002 0.012031 0.001969 Tl\n0.000001 0.511991 0.502007 F\n0.500001 0.011993 0.502012 F\n0.499999 0.511989 0.002011 F\n",
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{
"id": "jvasp-53152",
"created_at": "2022-09-04T14:38:16.137296Z",
"updated_at": "2022-09-04T14:38:16.137316Z",
"structure_string": "Ca4 Th1 F12\n1.0\n3.910432 -0.046714 -0.026261\n-1.911787 3.623642 0.024728\n-1.859257 -0.986654 15.867837\nCa Th F\n4 1 12\ndirect\n0.932487 0.916153 0.983387 Ca\n0.148990 0.542608 0.790195 Ca\n0.368902 0.174711 0.598040 Ca\n0.585521 0.801296 0.404853 Ca\n0.759179 0.358996 0.194115 Th\n0.507508 0.790278 0.259560 F\n0.195446 0.156396 0.269379 F\n0.286388 0.155226 0.452648 F\n0.010892 0.927787 0.128679 F\n0.063560 0.518299 0.643780 F\n0.454329 0.199022 0.744462 F\n0.322968 0.561706 0.118853 F\n0.843460 0.884900 0.836816 F\n0.674475 0.832478 0.551423 F\n0.231644 0.562304 0.935588 F\n0.898776 0.479789 0.352786 F\n0.619467 0.238064 0.035441 F\n",
"nsites": 17,
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"density_atomic": 0.0761303162656669,
"volume": 223.301318500717,
"volume_molar": 7.910305717087707,
"formula_full": "Ca4 Th1 F12",
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"formula_anonymous": "AB4C12",
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"spacegroup": 12
},
{
"id": "jvasp-33819",
"created_at": "2022-09-04T14:38:05.455802Z",
"updated_at": "2022-09-04T14:38:05.455829Z",
"structure_string": "Dy2 Br6\n1.0\n9.577890 -0.000246 0.000000\n-4.789160 8.294886 -0.000010\n-0.000000 -0.000004 3.741623\nDy Br\n2 6\ndirect\n0.333337 0.666671 0.750006 Dy\n0.666665 0.333330 0.249994 Dy\n0.206400 0.412800 0.249997 Br\n0.587208 0.793603 0.249997 Br\n0.206399 0.793601 0.249997 Br\n0.793600 0.587200 0.750003 Br\n0.412792 0.206398 0.750003 Br\n0.793602 0.206399 0.750003 Br\n",
"nsites": 8,
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"elements": [
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"density": 4.493660559906807,
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"volume": 297.2582063782629,
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"formula_full": "Dy2 Br6",
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"spacegroup": 194
},
{
"id": "jvasp-21788",
"created_at": "2022-09-04T14:38:27.099264Z",
"updated_at": "2022-09-04T14:38:27.099282Z",
"structure_string": "Ba4 Be4 F16\n1.0\n5.312117 -0.000000 0.000000\n0.000000 7.088717 0.000000\n0.000000 0.000000 8.944869\nBa Be F\n4 4 16\ndirect\n0.250000 0.155320 0.186583 Ba\n0.750000 0.844680 0.813417 Ba\n0.750000 0.655321 0.313417 Ba\n0.250000 0.344680 0.686583 Ba\n0.250000 0.807457 0.555153 Be\n0.250000 0.692543 0.055153 Be\n0.750000 0.307457 0.944847 Be\n0.750000 0.192543 0.444847 Be\n0.488196 0.678764 0.579725 F\n0.988196 0.321237 0.420275 F\n0.250000 0.537495 0.178447 F\n0.750000 0.462505 0.821553 F\n0.750000 0.037495 0.321553 F\n0.250000 0.962505 0.678447 F\n0.250000 0.623025 0.890692 F\n0.988196 0.178764 0.920275 F\n0.750000 0.123024 0.609308 F\n0.250000 0.876976 0.390692 F\n0.011805 0.821237 0.079725 F\n0.511805 0.321237 0.420275 F\n0.011805 0.678764 0.579725 F\n0.488196 0.821237 0.079725 F\n0.750000 0.376976 0.109308 F\n0.511805 0.178764 0.920275 F\n",
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{
"id": "jvasp-109973",
"created_at": "2022-09-04T14:38:16.130561Z",
"updated_at": "2022-09-04T14:38:16.130589Z",
"structure_string": "In6 Hg2\n1.0\n6.693605 -0.000000 0.000000\n-3.346803 5.796832 0.000000\n0.000000 0.000000 5.598259\nIn Hg\n6 2\ndirect\n0.167817 0.335633 0.250000 In\n0.664367 0.832183 0.250000 In\n0.167817 0.832183 0.250000 In\n0.832184 0.664367 0.750000 In\n0.335633 0.167817 0.750000 In\n0.832184 0.167817 0.750000 In\n0.333334 0.666666 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
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"elements": [
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"density": 8.333105397439608,
"density_atomic": 0.03682868442814839,
"volume": 217.22198672634505,
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"formula_full": "In6 Hg2",
"formula_reduced": "In3Hg",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-108858",
"created_at": "2022-09-04T14:38:27.109117Z",
"updated_at": "2022-09-04T14:38:27.109138Z",
"structure_string": "Rb2 Ga1 Au1 F6\n1.0\n5.354577 -0.000000 3.091467\n1.784859 5.048344 3.091467\n-0.000000 -0.000000 6.182933\nRb Ga Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.749999 0.750000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.219776 0.219776 0.780224 F\n0.219776 0.780224 0.780224 F\n0.780225 0.780224 0.219776 F\n0.219776 0.780224 0.219776 F\n0.780225 0.219776 0.780224 F\n0.780225 0.219776 0.219776 F\n",
"nsites": 10,
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"elements": [
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"density": 5.480459576696344,
"density_atomic": 0.05983170112987193,
"volume": 167.1354785366004,
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"formula_full": "Rb2 Ga1 Au1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-24765",
"created_at": "2022-09-04T14:38:04.427917Z",
"updated_at": "2022-09-04T14:38:04.427948Z",
"structure_string": "Na6 Er2 Cl12\n1.0\n0.000000 6.729676 -0.017067\n7.240021 0.000000 0.000000\n0.000000 -6.572679 -10.033679\nNa Er Cl\n6 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.710430 0.913272 0.243139 Na\n0.289571 0.413272 0.256861 Na\n0.289571 0.086728 0.756862 Na\n0.710430 0.586728 0.743139 Na\n0.000000 0.000000 0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.245398 0.806492 0.578280 Cl\n0.754603 0.306492 0.921721 Cl\n0.385196 0.320872 0.568114 Cl\n0.614804 0.820872 0.931886 Cl\n0.614804 0.679128 0.431886 Cl\n0.905054 0.561055 0.259573 Cl\n0.094946 0.438945 0.740427 Cl\n0.905054 0.938945 0.759573 Cl\n0.245398 0.693508 0.078280 Cl\n0.094946 0.061055 0.240427 Cl\n0.385196 0.179128 0.068114 Cl\n0.754603 0.193508 0.421721 Cl\n",
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{
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"created_at": "2022-09-04T14:38:15.891450Z",
"updated_at": "2022-09-04T14:38:15.891482Z",
"structure_string": "Te1 F6\n1.0\n4.542288 0.094992 3.040332\n1.672715 4.224149 3.040331\n0.136688 0.094992 5.464185\nTe F\n1 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.082438 0.377967 0.772463 F\n0.772463 0.082437 0.377968 F\n0.622033 0.227537 0.917563 F\n0.227537 0.917562 0.622033 F\n0.917562 0.622032 0.227538 F\n0.377967 0.772462 0.082438 F\n",
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{
"id": "jvasp-40495",
"created_at": "2022-09-04T14:38:16.129491Z",
"updated_at": "2022-09-04T14:38:16.129512Z",
"structure_string": "Ca2 Ag1 Sn1\n1.0\n0.000000 3.746100 3.746100\n3.746100 -0.000000 3.746100\n3.746100 3.746100 0.000000\nCa Ag Sn\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Ag\n0.750000 0.750000 0.750000 Sn\n",
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{
"id": "jvasp-108019",
"created_at": "2022-09-04T14:38:05.522447Z",
"updated_at": "2022-09-04T14:38:05.522474Z",
"structure_string": "In1 Ag3 F6\n1.0\n5.346470 -0.000000 3.086786\n1.782157 5.040701 3.086786\n-0.000000 -0.000000 6.173572\nIn Ag F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750001 Ag\n0.500000 0.500000 0.500000 Ag\n0.762056 0.237944 0.237944 F\n0.237944 0.762056 0.762056 F\n0.237944 0.762056 0.237944 F\n0.762056 0.237944 0.762056 F\n0.237944 0.237944 0.762056 F\n0.762057 0.762056 0.237945 F\n",
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{
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"structure_string": "Ba1 Sr1 Zn2\n1.0\n-11.928827 -6.834277 -1.306946\n-8.622294 -3.985779 2.262089\n-5.607733 0.405891 0.416762\nBa Sr Zn\n1 1 2\ndirect\n0.500001 -0.000001 -0.000000 Ba\n0.000000 0.000000 0.000000 Sr\n0.750011 0.000091 -0.000092 Zn\n0.249991 -0.000092 0.000092 Zn\n",
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]
}