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{
"id": "jvasp-40548",
"created_at": "2022-09-04T14:37:55.961067Z",
"updated_at": "2022-09-04T14:37:55.961080Z",
"structure_string": "Rb2 U2 Au2 Se6\n1.0\n4.185279 -0.000000 -0.000000\n2.092640 7.550686 -0.000135\n-0.000000 -0.000291 10.735672\nRb U Au Se\n2 2 2 6\ndirect\n0.251384 0.497230 0.249995 Rb\n0.748616 0.502769 0.750005 Rb\n0.000000 0.000000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.547728 0.904546 0.249991 Au\n0.452272 0.095453 0.750009 Au\n0.628342 0.743316 0.038839 Se\n0.933070 0.133860 0.250004 Se\n0.628338 0.743323 0.461137 Se\n0.371662 0.256676 0.538862 Se\n0.066930 0.866142 0.749996 Se\n0.371658 0.256685 0.961161 Se\n",
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{
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{
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"created_at": "2022-09-04T14:37:54.035951Z",
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"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223522 0.000000 -0.000002\n-1.611760 2.791654 -0.000037\n-0.000016 -0.000477 33.598497\nMo W Se S\n2 2 2 6\ndirect\n0.333313 0.666627 0.093240 Mo\n0.666685 0.333372 0.284564 Mo\n0.333312 0.666626 0.469299 W\n0.666685 0.333372 0.655813 W\n0.666635 0.333271 0.042373 Se\n0.666657 0.333316 0.144165 Se\n0.333360 0.666722 0.330874 S\n0.333358 0.666718 0.702359 S\n0.666637 0.333278 0.422731 S\n0.666653 0.333308 0.515874 S\n0.333343 0.666688 0.238230 S\n0.333345 0.666692 0.609228 S\n",
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"volume": 302.35146617651554,
"volume_molar": 15.173359069227963,
"formula_full": "Mo2 W2 Se2 S6",
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{
"id": "jvasp-29076",
"created_at": "2022-09-04T14:37:34.239780Z",
"updated_at": "2022-09-04T14:37:34.239798Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.473716 0.000000 -0.000000\n-1.736857 3.008309 -0.000015\n-0.000000 -0.000203 38.896837\nTe Mo W S\n6 2 2 2\ndirect\n0.333362 0.666725 0.329521 Te\n0.333353 0.666708 0.704895 Te\n0.666644 0.333287 0.046689 Te\n0.666650 0.333298 0.141252 Te\n0.333355 0.666710 0.234532 Te\n0.333348 0.666698 0.609704 Te\n0.333318 0.666636 0.093826 Mo\n0.666686 0.333372 0.281845 Mo\n0.333312 0.666625 0.469636 W\n0.666686 0.333369 0.657510 W\n0.666642 0.333283 0.431454 S\n0.666649 0.333294 0.507885 S\n",
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{
"id": "jvasp-23765",
"created_at": "2022-09-04T14:37:34.718250Z",
"updated_at": "2022-09-04T14:37:34.718275Z",
"structure_string": "Nb4 Ge4 Ir4\n1.0\n3.939227 -0.000000 0.000000\n-0.000000 6.512599 0.000000\n0.000000 0.000000 7.477120\nNb Ge Ir\n4 4 4\ndirect\n0.750001 0.526363 0.820179 Nb\n0.250000 0.973637 0.320179 Nb\n0.750001 0.026363 0.679821 Nb\n0.250000 0.473637 0.179821 Nb\n0.250000 0.242288 0.877910 Ge\n0.250000 0.742288 0.622090 Ge\n0.750001 0.757712 0.122090 Ge\n0.750001 0.257712 0.377910 Ge\n0.250000 0.855822 0.937971 Ir\n0.250000 0.355822 0.562029 Ir\n0.750001 0.644178 0.437971 Ir\n0.750001 0.144178 0.062029 Ir\n",
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],
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"density": 12.388116385300133,
"density_atomic": 0.06255781179950923,
"volume": 191.8225662761136,
"volume_molar": 9.626520792159877,
"formula_full": "Nb4 Ge4 Ir4",
"formula_reduced": "NbGeIr",
"formula_anonymous": "ABC",
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{
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"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
"nsites": 12,
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"density_atomic": 0.07975844098556586,
"volume": 150.4542948898873,
"volume_molar": 7.550474514778751,
"formula_full": "Li2 S2 O6 F2",
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{
"id": "jvasp-20176",
"created_at": "2022-09-04T14:37:40.564027Z",
"updated_at": "2022-09-04T14:37:40.564042Z",
"structure_string": "Re8 P4\n1.0\n2.976751 -0.000000 0.000000\n-0.000000 5.583442 0.000000\n0.000000 0.000000 10.174457\nRe P\n8 4\ndirect\n0.750000 0.147084 0.787132 Re\n0.250000 0.852916 0.212868 Re\n0.750000 0.647084 0.712868 Re\n0.250000 0.352916 0.287132 Re\n0.250000 0.326388 0.564914 Re\n0.750000 0.673611 0.435086 Re\n0.250000 0.826388 0.935086 Re\n0.750000 0.173611 0.064914 Re\n0.250000 0.902479 0.602746 P\n0.750000 0.097521 0.397254 P\n0.250000 0.402479 0.897254 P\n0.750000 0.597521 0.102746 P\n",
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"formula_full": "Re8 P4",
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"spacegroup": 62
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{
"id": "jvasp-23762",
"created_at": "2022-09-04T14:37:40.489322Z",
"updated_at": "2022-09-04T14:37:40.489354Z",
"structure_string": "Y4 Sn4 Pt4\n1.0\n4.558508 0.000000 0.000000\n0.000000 7.204353 0.000000\n0.000000 0.000000 8.063043\nY Sn Pt\n4 4 4\ndirect\n0.750000 0.990322 0.695719 Y\n0.250000 0.009678 0.304280 Y\n0.750000 0.490322 0.804280 Y\n0.250000 0.509678 0.195720 Y\n0.750000 0.321448 0.415324 Sn\n0.250000 0.178552 0.915324 Sn\n0.250000 0.678551 0.584676 Sn\n0.750000 0.821448 0.084676 Sn\n0.250000 0.780568 0.909524 Pt\n0.250000 0.280569 0.590476 Pt\n0.750000 0.719431 0.409524 Pt\n0.750000 0.219431 0.090476 Pt\n",
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{
"id": "jvasp-20252",
"created_at": "2022-09-04T14:37:51.466923Z",
"updated_at": "2022-09-04T14:37:51.466943Z",
"structure_string": "Ti4 Mn8\n1.0\n2.360605 -4.088688 -0.000000\n2.360605 4.088688 -0.000000\n-0.000000 0.000000 7.799919\nTi Mn\n4 8\ndirect\n0.333334 0.666668 0.437003 Ti\n0.666668 0.333334 0.937003 Ti\n0.666668 0.333334 0.562997 Ti\n0.333334 0.666668 0.062997 Ti\n0.655431 0.827716 0.750000 Mn\n0.344571 0.172286 0.250000 Mn\n0.827716 0.172286 0.250000 Mn\n0.172286 0.344571 0.750000 Mn\n0.172286 0.827716 0.750000 Mn\n0.827716 0.655431 0.250000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n",
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{
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"created_at": "2022-09-04T14:37:34.261439Z",
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"structure_string": "Nb4 Cr4 P4\n1.0\n3.609200 0.000000 0.000000\n-0.000000 6.199578 0.000000\n0.000000 0.000000 7.345218\nNb Cr P\n4 4 4\ndirect\n0.250000 0.534398 0.672608 Nb\n0.250000 0.034398 0.827392 Nb\n0.750000 0.965602 0.172608 Nb\n0.750000 0.465602 0.327392 Nb\n0.750000 0.367899 0.949333 Cr\n0.250000 0.132101 0.449333 Cr\n0.750000 0.867900 0.550667 Cr\n0.250000 0.632101 0.050667 Cr\n0.250000 0.263335 0.136307 P\n0.250000 0.763336 0.363693 P\n0.750000 0.736665 0.863694 P\n0.750000 0.236665 0.636307 P\n",
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{
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"created_at": "2022-09-04T14:37:41.669233Z",
"updated_at": "2022-09-04T14:37:41.669254Z",
"structure_string": "Ho3 Ni9\n1.0\n4.729185 0.004595 7.164056\n2.154770 4.209772 7.164056\n0.007505 0.004595 8.584219\nHo Ni\n3 9\ndirect\n0.861281 0.861283 0.861282 Ho\n0.138719 0.138719 0.138719 Ho\n0.000000 0.000000 0.000000 Ho\n0.416924 0.416926 0.919087 Ni\n0.416924 0.919088 0.416925 Ni\n0.919086 0.416926 0.416925 Ni\n0.500000 0.500001 0.500000 Ni\n0.333139 0.333140 0.333139 Ni\n0.666860 0.666862 0.666861 Ni\n0.583075 0.080914 0.583075 Ni\n0.583075 0.583076 0.080914 Ni\n0.080913 0.583076 0.583075 Ni\n",
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{
"id": "jvasp-48930",
"created_at": "2022-09-04T14:37:40.432969Z",
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"structure_string": "Fe4 O4 F4\n1.0\n4.923055 -0.030037 0.004672\n-0.563307 4.890816 -0.004779\n-2.184129 -2.426418 4.550457\nFe O F\n4 4 4\ndirect\n0.675654 0.826093 0.748596 Fe\n0.925590 0.576028 0.248470 Fe\n0.075692 0.425933 0.748472 Fe\n0.325753 0.175993 0.248597 Fe\n0.742017 0.492460 0.481309 O\n0.009341 0.759576 0.015762 O\n0.992120 0.242343 0.981302 O\n0.259241 0.509683 0.515760 O\n0.500345 0.001352 0.498974 F\n0.500567 0.500466 0.998233 F\n0.999897 0.000917 0.498076 F\n0.500880 0.000772 -0.001158 F\n",
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}
]
}