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{
"id": "jvasp-77386",
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"structure_string": "Li2 Hg1 Bi1\n1.0\n-11.382492 3.376491 -0.632148\n-8.007239 0.998566 2.097895\n-6.553160 4.824058 -0.356151\nLi Hg Bi\n2 1 1\ndirect\n0.754895 0.996830 0.996815 Li\n0.245107 0.003168 0.003186 Li\n0.000000 0.000000 0.000000 Hg\n0.499999 -0.000000 -0.000000 Bi\n",
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{
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"structure_string": "Mn4 Fe1 O8\n1.0\n-0.062307 2.978851 -4.898384\n1.584495 -2.523254 -4.898384\n-5.067600 1.480748 -2.517642\nMn Fe O\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 0.499999 0.000000 Mn\n0.500000 0.499999 0.000001 Fe\n0.469060 0.268263 0.799205 O\n0.977177 0.277922 0.777255 O\n0.500669 0.754432 0.777255 O\n0.975930 0.753940 0.778011 O\n0.024069 0.246058 0.221989 O\n0.499331 0.245566 0.222746 O\n0.022822 0.722076 0.222746 O\n0.530940 0.731735 0.200796 O\n",
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{
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"updated_at": "2022-09-04T14:38:11.337907Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n3.014439 -0.008686 0.018296\n-1.482502 8.155186 -0.146497\n-0.052057 -0.630652 8.303838\nCa Ti O\n4 4 8\ndirect\n0.731092 0.962220 0.326682 Ca\n0.268908 0.037780 0.673319 Ca\n0.876389 0.252941 0.059577 Ca\n0.123612 0.747059 0.940423 Ca\n0.584283 0.668307 0.597260 Ti\n0.050341 0.600848 0.278467 Ti\n0.949659 0.399152 0.721533 Ti\n0.415717 0.331693 0.402740 Ti\n0.852215 0.204340 0.532988 O\n0.529749 0.559248 0.805120 O\n0.470252 0.440753 0.194881 O\n0.147785 0.795661 0.467012 O\n0.686562 0.873075 0.774593 O\n0.618039 0.736066 0.159014 O\n0.313438 0.126925 0.225407 O\n0.381962 0.263935 0.840987 O\n",
"nsites": 16,
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"volume": 203.77520806566548,
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"formula_full": "Ca4 Ti4 O8",
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{
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"created_at": "2022-09-04T14:38:11.532409Z",
"updated_at": "2022-09-04T14:38:11.532438Z",
"structure_string": "Li2 P2 H4 O4\n1.0\n4.483213 2.615727 -1.522775\n-4.483213 2.615727 1.522775\n-0.125759 0.000000 6.420804\nLi P H O\n2 2 4 4\ndirect\n0.250240 0.250240 0.000000 Li\n0.749761 0.749761 0.000000 Li\n0.187121 0.812880 0.718777 P\n0.812880 0.187121 0.281222 P\n0.933518 0.638448 0.573856 H\n0.361553 0.066483 0.573856 H\n0.066483 0.361553 0.426144 H\n0.638448 0.933518 0.426144 H\n0.086873 0.913128 0.859820 O\n0.913127 0.086874 0.140179 O\n0.356294 0.643707 0.833089 O\n0.643707 0.356294 0.166911 O\n",
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"volume": 149.5899184044064,
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"formula_full": "Li2 P2 H4 O4",
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{
"id": "jvasp-97629",
"created_at": "2022-09-04T14:38:11.918754Z",
"updated_at": "2022-09-04T14:38:11.918780Z",
"structure_string": "P4 Pb2 Xe6 F36\n1.0\n8.573621 0.050643 1.025057\n0.077640 8.573419 1.025057\n0.119725 0.119349 10.667954\nP Pb Xe F\n4 2 6 36\ndirect\n0.198131 0.198132 0.396276 P\n-0.000000 0.500000 0.000000 P\n0.801868 0.801868 0.603724 P\n0.500000 -0.000000 0.000000 P\n0.288959 0.288959 0.719515 Pb\n0.711041 0.711041 0.280485 Pb\n0.000000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.321507 0.798209 0.661917 Xe\n0.201791 0.678492 0.338083 Xe\n0.798208 0.321508 0.661918 Xe\n0.678492 0.201791 0.338083 Xe\n0.064314 0.334862 0.400657 F\n0.873156 0.403158 0.940128 F\n0.334861 0.064314 0.400657 F\n0.903758 0.903758 0.678344 F\n0.723391 0.428649 0.374463 F\n0.276608 0.571351 0.625538 F\n0.620874 0.025592 0.869658 F\n0.126843 0.596842 0.059873 F\n0.665138 0.935686 0.599343 F\n0.428648 0.723392 0.374462 F\n0.379125 0.974408 0.130342 F\n0.917074 0.917074 0.187989 F\n0.082925 0.082926 0.812011 F\n0.624977 0.976183 0.312294 F\n0.976183 0.624978 0.312294 F\n0.614162 0.856133 0.058261 F\n0.693054 0.693054 0.523774 F\n0.974407 0.379125 0.130343 F\n0.287461 0.287461 0.264295 F\n0.856133 0.614162 0.058261 F\n0.935685 0.665138 0.599343 F\n0.385838 0.143867 0.941739 F\n0.143867 0.385838 0.941739 F\n0.375022 0.023817 0.687706 F\n0.025592 0.620875 0.869658 F\n0.596842 0.126843 0.059873 F\n0.306946 0.306946 0.476227 F\n0.531174 0.531174 0.186233 F\n0.883276 0.883277 0.463562 F\n0.023817 0.375022 0.687706 F\n0.571351 0.276608 0.625538 F\n0.468826 0.468826 0.813767 F\n0.096241 0.096242 0.321656 F\n0.403157 0.873157 0.940128 F\n0.116723 0.116723 0.536438 F\n0.712538 0.712539 0.735705 F\n",
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{
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"created_at": "2022-09-04T14:38:27.994049Z",
"updated_at": "2022-09-04T14:38:27.994074Z",
"structure_string": "Bi1 N2\n1.0\n3.915619 0.668423 -0.494082\n-1.402342 -3.022365 0.480397\n-0.901020 -0.736853 -4.704043\nBi N\n1 2\ndirect\n0.209360 0.254464 -0.041770 Bi\n-0.146268 0.254982 0.461305 N\n0.564908 0.254009 0.455171 N\n",
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},
{
"id": "jvasp-18260",
"created_at": "2022-09-04T14:38:12.210525Z",
"updated_at": "2022-09-04T14:38:12.210537Z",
"structure_string": "Tb3 Co2 Ge4\n1.0\n4.154576 -0.000000 -0.000000\n-2.077287 5.098637 -1.633368\n-0.000000 -0.016648 8.045739\nTb Co Ge\n3 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.623159 0.246316 0.692645 Tb\n0.376842 0.753684 0.307354 Tb\n0.306533 0.613066 0.626994 Co\n0.693468 0.386934 0.373006 Co\n0.901920 0.803841 0.602887 Ge\n0.707226 0.414451 0.081211 Ge\n0.292774 0.585549 0.918789 Ge\n0.098080 0.196159 0.397113 Ge\n",
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{
"id": "jvasp-9079",
"created_at": "2022-09-04T14:38:12.765302Z",
"updated_at": "2022-09-04T14:38:12.765328Z",
"structure_string": "Ti6 O10\n1.0\n3.861050 0.000000 0.000000\n-1.930525 4.891258 -0.113411\n0.000000 0.032681 9.333716\nTi O\n6 10\ndirect\n0.943485 0.886968 0.640003 Ti\n0.056517 0.113033 0.359997 Ti\n0.868554 0.737105 0.955241 Ti\n0.131448 0.262895 0.044759 Ti\n0.220782 0.441562 0.737056 Ti\n0.779219 0.558438 0.262945 Ti\n0.587478 0.174956 0.340543 O\n0.412523 0.825044 0.659458 O\n0.673385 0.346770 0.054660 O\n0.326616 0.653230 0.945340 O\n0.871344 0.742684 0.442586 O\n0.128658 0.257316 0.557415 O\n0.242476 0.484952 0.243561 O\n0.757526 0.515049 0.756439 O\n0.042575 0.085150 0.847086 O\n0.957427 0.914850 0.152915 O\n",
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{
"id": "jvasp-11693",
"created_at": "2022-09-04T14:38:12.454877Z",
"updated_at": "2022-09-04T14:38:12.454907Z",
"structure_string": "Mn3 Cd2 O8\n1.0\n4.753018 0.004134 -1.455356\n-0.852447 5.081865 -2.769558\n0.008454 0.003174 6.181549\nMn Cd O\n3 2 8\ndirect\n0.500000 0.999998 -0.000001 Mn\n-0.000002 0.741188 0.999998 Mn\n0.000001 0.258813 0.000001 Mn\n0.662698 0.721029 0.442059 Cd\n0.337301 0.278968 0.557939 Cd\n0.046095 0.396617 0.793235 O\n0.953905 0.603380 0.206764 O\n0.097746 0.902799 0.805600 O\n0.902251 0.097199 0.194397 O\n0.389926 0.324499 0.204333 O\n0.389926 0.879831 0.204332 O\n0.610074 0.120164 0.795666 O\n0.610073 0.675500 0.795665 O\n",
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{
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"structure_string": "As1 S2 N1 F6\n1.0\n5.214543 -0.014371 0.065321\n0.036450 5.273201 2.087965\n-0.022733 0.084234 5.670975\nAs S N F\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 As\n0.371373 0.641789 0.641789 S\n0.628627 0.358211 0.358211 S\n0.500000 0.500000 0.500000 N\n0.133319 0.087322 0.688791 F\n0.866681 0.912677 0.311209 F\n0.133319 0.688791 0.087322 F\n0.282245 0.103082 0.103082 F\n0.717755 0.896917 0.896918 F\n0.866681 0.311209 0.912678 F\n",
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{
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"structure_string": "K2 Sm2 Pd2 O6\n1.0\n3.933072 0.000000 0.000000\n-1.966536 6.387529 -1.662655\n0.000000 0.003629 7.361581\nK Sm Pd O\n2 2 2 6\ndirect\n0.355626 0.711252 0.436078 K\n0.644373 0.288748 0.563922 K\n0.350334 0.700671 0.922331 Sm\n0.649665 0.299329 0.077670 Sm\n0.006891 0.013782 0.770961 Pd\n0.993108 0.986219 0.229040 Pd\n0.830094 0.660191 0.133613 O\n0.847027 0.694056 0.722111 O\n0.169904 0.339809 0.866387 O\n0.493714 0.987430 0.190295 O\n0.506285 0.012571 0.809705 O\n0.152972 0.305944 0.277890 O\n",
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],
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},
{
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"created_at": "2022-09-04T14:38:12.741250Z",
"updated_at": "2022-09-04T14:38:12.741278Z",
"structure_string": "Li6 Cu1 F8\n1.0\n2.974925 4.917766 0.030600\n-2.772649 4.918844 0.000000\n-2.711679 -1.528517 4.988265\nLi Cu F\n6 1 8\ndirect\n0.310682 0.844658 0.467164 Li\n0.000001 0.499999 0.000000 Li\n0.000003 0.999998 -0.000001 Li\n0.500004 0.499997 0.000000 Li\n0.689317 0.155342 0.532834 Li\n0.500004 -0.000002 0.000000 Li\n-0.000000 0.500000 0.499996 Cu\n-0.000818 0.747214 0.265231 F\n0.558668 0.720664 0.817954 F\n0.447961 0.776020 0.224242 F\n-0.000817 0.253603 0.265231 F\n0.000819 0.746397 0.734769 F\n0.552044 0.223978 0.775758 F\n0.441335 0.279332 0.182045 F\n0.000820 0.252782 0.734769 F\n",
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}
]
}