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{
"id": "jvasp-12409",
"created_at": "2022-09-04T14:37:17.653585Z",
"updated_at": "2022-09-04T14:37:17.653605Z",
"structure_string": "Li8 Pb2 O8\n1.0\n5.518846 -0.061733 -0.000000\n-0.776468 5.464300 0.000000\n-0.000000 -0.000000 6.590191\nLi Pb O\n8 2 8\ndirect\n0.153571 0.846429 0.500000 Li\n0.846430 0.153571 0.000000 Li\n0.889899 0.597243 0.250000 Li\n0.110101 0.402757 0.750000 Li\n0.597243 0.889899 0.250000 Li\n0.402757 0.110101 0.750000 Li\n0.153571 0.846429 0.000000 Li\n0.846430 0.153571 0.500000 Li\n0.357464 0.357464 0.250000 Pb\n0.642536 0.642536 0.750000 Pb\n0.286729 0.740305 0.750000 O\n0.793191 0.793191 0.023803 O\n0.206809 0.206809 0.523803 O\n0.793191 0.793191 0.476197 O\n0.206809 0.206809 0.976196 O\n0.259695 0.713271 0.250000 O\n0.740306 0.286730 0.750000 O\n0.713271 0.259695 0.250000 O\n",
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{
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"structure_string": "Li4 Mn4 F16\n1.0\n4.563815 0.000000 0.000000\n-0.000000 5.806088 0.000000\n0.000000 0.000000 9.984321\nLi Mn F\n4 4 16\ndirect\n0.500001 0.000000 0.000000 Li\n0.500001 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.975613 0.750000 0.239685 Mn\n0.475612 0.250000 0.260314 Mn\n0.524389 0.750000 0.739685 Mn\n0.024389 0.250000 0.760314 Mn\n0.761815 0.498915 0.827691 F\n0.319938 0.750000 0.901407 F\n0.819938 0.250000 0.598593 F\n0.261814 0.501085 0.672309 F\n0.261814 0.998915 0.672309 F\n0.751709 0.750000 0.587329 F\n0.248292 0.250000 0.412671 F\n0.680064 0.250000 0.098593 F\n0.738187 0.498915 0.327691 F\n0.180063 0.750000 0.401407 F\n0.761815 0.001085 0.827691 F\n0.238186 0.501085 0.172309 F\n0.238186 0.998915 0.172309 F\n0.748293 0.750000 0.087329 F\n0.738187 0.001085 0.327691 F\n0.251708 0.250000 0.912671 F\n",
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"formula_full": "Li4 Mn4 F16",
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{
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"updated_at": "2022-09-04T14:38:11.800847Z",
"structure_string": "Fe8 N1\n1.0\n4.687568 -0.005208 -1.911137\n-2.567943 4.182589 -1.239910\n-0.003198 0.005208 5.062186\nFe N\n8 1\ndirect\n0.500000 0.250000 0.750000 Fe\n0.000000 0.294373 0.294373 Fe\n0.000000 0.705628 0.705628 Fe\n0.487087 0.243543 0.243543 Fe\n0.000000 0.243543 0.756458 Fe\n0.000000 0.756457 0.243543 Fe\n0.512914 0.756457 0.756458 Fe\n0.500001 0.750000 0.250000 Fe\n0.000000 0.000000 0.000000 N\n",
"nsites": 9,
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"volume": 99.2126253058506,
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},
{
"id": "jvasp-112082",
"created_at": "2022-09-04T14:38:42.521184Z",
"updated_at": "2022-09-04T14:38:42.521209Z",
"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n4.677305 -0.025715 1.238956\n0.260252 5.906839 0.338095\n-0.034912 -0.213391 6.762421\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.074651 0.687940 0.440232 Al\n0.517413 0.267184 0.574967 H\n0.802016 0.101539 0.634754 H\n0.423508 0.893664 0.908390 H\n0.157274 0.076371 0.844546 H\n0.512761 0.399437 0.898937 H\n0.619861 0.194485 0.056191 H\n0.576338 0.101072 0.632849 C\n0.382232 0.064052 0.850288 C\n0.534609 0.928245 0.488041 C\n0.194312 0.324403 0.159880 C\n0.441672 0.246623 0.988212 C\n0.015944 0.555692 0.743212 Cl\n0.728632 0.778429 0.409177 O\n0.252055 0.515001 0.241203 O\n0.967859 0.229558 0.220320 O\n0.288799 0.926134 0.448217 O\n",
"nsites": 17,
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],
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"formula_full": "Al1 H6 C5 Cl1 O4",
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{
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"created_at": "2022-09-04T14:37:07.838601Z",
"updated_at": "2022-09-04T14:37:07.838635Z",
"structure_string": "Mn4 O8\n1.0\n4.955307 0.007297 2.855919\n1.643188 4.670079 2.863492\n0.004599 -0.006474 5.719409\nMn O\n4 8\ndirect\n0.500001 0.500001 0.499998 Mn\n0.000000 0.500002 0.499999 Mn\n0.500000 0.500001 -0.000000 Mn\n0.499999 0.000001 0.500001 Mn\n0.291443 0.736172 0.736197 O\n0.736188 0.736200 0.736169 O\n0.736171 0.291446 0.736187 O\n0.736198 0.736189 0.291444 O\n0.263811 0.263804 0.263829 O\n0.708557 0.263829 0.263802 O\n0.263802 0.263812 0.708556 O\n0.263828 0.708557 0.263812 O\n",
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},
{
"id": "jvasp-54509",
"created_at": "2022-09-04T14:37:54.527294Z",
"updated_at": "2022-09-04T14:37:54.527312Z",
"structure_string": "Mn8 B8\n1.0\n6.675964 -0.000000 -0.000000\n0.000000 6.675964 -0.000000\n-0.000000 0.000000 3.957619\nMn B\n8 8\ndirect\n0.131326 0.368673 0.131248 Mn\n0.368673 0.131326 0.368752 Mn\n0.131326 0.631326 0.631249 Mn\n0.631326 0.131326 0.868752 Mn\n0.868673 0.631326 0.131248 Mn\n0.368673 0.868673 0.868752 Mn\n0.868673 0.368673 0.631249 Mn\n0.631326 0.868673 0.368752 Mn\n0.322985 0.822985 0.371991 B\n0.822985 0.322985 0.128009 B\n0.177015 0.677014 0.128009 B\n0.822985 0.677014 0.628009 B\n0.677014 0.822985 0.871992 B\n0.322985 0.177015 0.871992 B\n0.177015 0.322985 0.628009 B\n0.677014 0.177015 0.371991 B\n",
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{
"id": "jvasp-43602",
"created_at": "2022-09-04T14:36:40.278285Z",
"updated_at": "2022-09-04T14:36:40.278313Z",
"structure_string": "Li2 Fe2 F8\n1.0\n0.000000 4.850044 -0.553500\n4.842843 0.000000 0.000000\n0.000000 -0.693813 -5.553080\nLi Fe F\n2 2 8\ndirect\n0.500000 0.253371 0.250000 Li\n0.500000 0.746628 0.750000 Li\n0.000000 0.752721 0.250000 Fe\n0.000000 0.247278 0.750000 Fe\n0.241426 -0.000092 0.103965 F\n0.241425 0.502179 0.395701 F\n0.241426 0.000092 0.603965 F\n0.241426 0.497820 0.895701 F\n0.758574 0.502179 0.104299 F\n0.758574 -0.000092 0.396035 F\n0.758574 0.497820 0.604299 F\n0.758574 0.000092 0.896035 F\n",
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{
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"created_at": "2022-09-04T14:38:14.640118Z",
"updated_at": "2022-09-04T14:38:14.640147Z",
"structure_string": "Mn4 O8\n1.0\n4.955356 0.007307 2.855939\n1.643200 4.670140 2.863535\n0.004585 -0.006455 5.719473\nMn O\n4 8\ndirect\n0.500002 0.500000 0.499998 Mn\n0.000001 0.500000 0.499998 Mn\n0.500000 0.500001 -0.000001 Mn\n0.500000 -0.000000 0.500000 Mn\n0.291448 0.736179 0.736200 O\n0.736173 0.736202 0.736177 O\n0.736181 0.291448 0.736170 O\n0.736202 0.736171 0.291447 O\n0.263828 0.263800 0.263820 O\n0.708554 0.263819 0.263798 O\n0.263799 0.263827 0.708552 O\n0.263820 0.708552 0.263829 O\n",
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},
{
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"created_at": "2022-09-04T14:37:35.454252Z",
"updated_at": "2022-09-04T14:37:35.454264Z",
"structure_string": "Lu4 V4 O14\n1.0\n6.062174 -0.000000 3.499998\n2.020725 5.715473 3.499998\n-0.000000 -0.000000 6.999997\nLu V O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000001 0.500000 0.000000 Lu\n0.000001 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500001 V\n0.500000 0.500000 0.500001 V\n0.375000 0.375000 0.375000 O\n0.383834 0.383834 0.866167 O\n0.866166 0.383834 0.866167 O\n0.133834 0.616166 0.133834 O\n0.625000 0.625000 0.625001 O\n0.383834 0.866166 0.383834 O\n0.133834 0.133834 0.616166 O\n0.616166 0.133834 0.133834 O\n0.866166 0.866166 0.383835 O\n0.616166 0.133834 0.616167 O\n0.866166 0.383834 0.383835 O\n0.133834 0.616166 0.616166 O\n0.616166 0.616166 0.133834 O\n0.383834 0.866166 0.866167 O\n",
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{
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n6.938847 0.035614 3.226805\n4.754441 5.054123 3.226805\n0.003902 0.001698 7.583715\nLi Ni P O\n4 2 4 14\ndirect\n0.938126 0.646439 0.807045 Li\n0.353560 0.061875 0.692955 Li\n0.646441 0.938124 0.307045 Li\n0.061875 0.353560 0.192956 Li\n-0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.533779 0.247001 0.857364 P\n0.247001 0.533778 0.357364 P\n0.752999 0.466221 0.642637 P\n0.466222 0.752998 0.142637 P\n0.284215 0.940315 0.295633 O\n0.734801 0.661878 0.075674 O\n0.877701 0.332142 0.465911 O\n0.940316 0.284214 0.795633 O\n0.661879 0.734800 0.575674 O\n0.332143 0.877699 0.965910 O\n0.265199 0.338121 0.924327 O\n0.338122 0.265199 0.424327 O\n0.059684 0.715785 0.204368 O\n0.122300 0.667857 0.534090 O\n0.494272 0.505728 0.750000 O\n0.715786 0.059684 0.704368 O\n0.667858 0.122299 0.034090 O\n0.505729 0.494271 0.250001 O\n",
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{
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"created_at": "2022-09-04T14:38:26.194921Z",
"updated_at": "2022-09-04T14:38:26.194950Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n4.974316 0.014603 0.256521\n0.080674 6.622617 0.168338\n0.011212 0.088031 8.704847\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.739532 0.991626 0.743948 Na\n0.742977 0.492538 0.753983 Na\n0.261116 0.507491 0.245393 Na\n0.215210 0.754720 0.891899 Li\n0.263701 0.021621 0.272211 Li\n0.765232 0.224791 0.104984 Li\n0.228769 0.248750 0.640134 Fe\n0.789352 0.763145 0.352543 Fe\n0.728622 0.251976 0.405273 P\n0.290286 0.751033 0.587749 P\n0.275068 0.236226 0.956248 C\n0.699167 0.759873 0.050797 C\n0.538284 0.791748 0.171833 O\n0.856835 0.080439 0.306219 O\n0.784382 0.448680 0.307333 O\n0.417975 0.219312 0.425929 O\n0.173718 0.762567 0.426441 O\n0.842911 0.255128 0.566640 O\n0.596356 0.738438 0.919130 O\n0.201705 0.559663 0.684761 O\n0.195092 0.928667 0.690562 O\n0.446372 0.235180 0.837125 O\n0.020231 0.243492 0.933829 O\n0.956311 0.750280 0.066104 O\n0.603108 0.751646 0.566004 O\n0.367686 0.230966 0.092934 O\n",
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],
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"volume_molar": 6.639700126253761,
"formula_full": "Na3 Li3 Fe2 P2 C2 O14",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:36:18.637363Z",
"updated_at": "2022-09-04T14:36:18.637391Z",
"structure_string": "Be2 Ir1 Ru1\n1.0\n2.795165 -0.000000 0.000000\n-0.000000 2.795165 0.000000\n-0.000000 -0.000000 5.644725\nBe Ir Ru\n2 1 1\ndirect\n0.000000 0.000000 0.028919 Be\n0.499999 0.499999 0.222109 Be\n0.000000 0.000000 0.459406 Ir\n0.499999 0.499999 0.789565 Ru\n",
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}
]
}