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{
"id": "jvasp-7112",
"created_at": "2022-09-04T14:38:32.699726Z",
"updated_at": "2022-09-04T14:38:32.699758Z",
"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\n",
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{
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"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
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{
"id": "jvasp-31243",
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"updated_at": "2022-09-04T14:38:32.364118Z",
"structure_string": "K2 Na1 Ti1 O1 F5\n1.0\n5.912642 -0.014049 0.019867\n2.944154 5.099424 0.000000\n2.968487 1.685759 4.827652\nK Na Ti O F\n2 1 1 1 5\ndirect\n0.256716 0.243284 0.256716 K\n0.756716 0.743284 0.756716 K\n0.500930 0.499069 0.500931 Na\n0.019223 0.980776 0.019223 Ti\n0.223596 0.776404 0.223596 O\n0.226375 0.238648 0.761352 F\n0.226374 0.773625 0.761352 F\n0.761351 0.238648 0.226375 F\n0.761351 0.773625 0.226375 F\n0.767368 0.232632 0.767368 F\n",
"nsites": 10,
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"density_atomic": 0.06870188488923204,
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"volume_molar": 8.765612136711372,
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{
"id": "jvasp-7109",
"created_at": "2022-09-04T14:38:32.360248Z",
"updated_at": "2022-09-04T14:38:32.360274Z",
"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.486825 0.000000 -0.000000\n0.000001 6.309788 -0.000000\n-0.000000 0.000000 6.405316\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702262 0.500000 H\n0.809197 0.525307 0.500000 H\n0.697727 0.272228 0.500000 H\n0.302274 0.272228 0.500000 H\n0.190804 0.525307 0.500000 H\n-0.000000 0.945495 0.000000 Pb\n0.500001 0.528902 0.500000 C\n0.500000 0.958708 0.000000 I\n-0.000000 0.444545 0.000000 I\n-0.000000 0.926676 0.500000 I\n0.679569 0.433430 0.500000 N\n0.320430 0.433430 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:38:32.398998Z",
"updated_at": "2022-09-04T14:38:32.399024Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
"nsites": 20,
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"formula_full": "K2 Hg4 S2 Cl6 O6",
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{
"id": "jvasp-117189",
"created_at": "2022-09-04T14:38:43.618895Z",
"updated_at": "2022-09-04T14:38:43.618921Z",
"structure_string": "Ba2 Nd1 Co1 Cu2 O7\n1.0\n3.920597 -0.000000 0.000000\n0.000000 3.929439 0.000000\n0.000000 -0.000000 11.780760\nBa Nd Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.184615 Ba\n0.500000 0.500000 0.815385 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.357588 Cu\n0.000000 0.000000 0.642412 Cu\n0.500000 0.000000 0.369511 O\n0.500000 0.000000 0.630490 O\n0.000000 0.000000 0.150955 O\n0.000000 0.000000 0.849045 O\n-0.000000 0.500000 0.370529 O\n-0.000000 0.500000 0.629471 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 13,
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],
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{
"id": "jvasp-46733",
"created_at": "2022-09-04T14:38:31.757316Z",
"updated_at": "2022-09-04T14:38:31.757344Z",
"structure_string": "Li4 Mn1 Co3 P4 O16\n1.0\n0.000000 4.712473 -0.009603\n5.950077 0.000000 0.000000\n0.000000 0.013635 -10.254048\nLi Mn Co P O\n4 1 3 4 16\ndirect\n0.996432 0.250697 0.996317 Li\n0.996432 0.749304 0.996317 Li\n0.502465 0.747917 0.503364 Li\n0.502465 0.252084 0.503364 Li\n0.018688 0.000000 0.279389 Mn\n0.979767 0.500000 0.723134 Co\n0.519900 0.500000 0.219645 Co\n0.477071 0.000000 0.778173 Co\n0.085854 0.500000 0.408044 P\n0.419065 0.500000 0.905294 P\n0.576005 0.000000 0.089333 P\n0.920368 0.000000 0.597846 P\n0.225577 0.705339 0.336382 O\n0.245278 0.000000 0.597299 O\n0.251208 0.000000 0.090899 O\n0.283402 0.293386 0.832625 O\n0.283402 0.706615 0.832625 O\n0.289419 0.500000 0.044664 O\n0.707033 0.000000 0.950316 O\n0.784486 0.207288 0.669644 O\n0.709929 0.207072 0.161881 O\n0.744037 0.500000 0.904207 O\n0.760912 0.500000 0.404400 O\n0.784486 0.792712 0.669644 O\n0.225577 0.294661 0.336382 O\n0.791965 0.000000 0.458534 O\n0.709929 0.792928 0.161881 O\n0.208830 0.500000 0.548396 O\n",
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{
"id": "jvasp-44591",
"created_at": "2022-09-04T14:38:32.350206Z",
"updated_at": "2022-09-04T14:38:32.350245Z",
"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.000000 5.076371 0.036773\n7.240806 0.000000 0.000000\n0.000000 -0.171189 -8.657943\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.758795 -0.002054 0.218458 Na\n0.758795 0.502054 0.218458 Na\n0.241205 0.497947 0.781542 Na\n0.241205 0.002054 0.781542 Na\n0.215417 0.250000 0.365641 Cr\n0.784582 0.750000 0.634359 Cr\n0.278559 0.250000 0.085455 C\n0.721441 0.750000 0.914545 C\n0.280387 0.750000 0.396838 S\n0.719612 0.250000 0.603162 S\n0.525681 0.750000 0.810652 O\n0.798591 0.082226 0.687580 O\n0.798591 0.417774 0.687580 O\n0.162179 0.750000 0.554296 O\n0.422863 0.250000 0.577152 O\n0.577136 0.750000 0.422848 O\n0.046374 0.250000 0.149335 O\n0.201409 0.582226 0.312421 O\n0.201409 0.917775 0.312421 O\n0.474319 0.250000 0.189348 O\n0.953625 0.750000 0.850665 O\n0.687818 0.750000 0.057533 O\n0.837820 0.250000 0.445704 O\n0.312181 0.250000 0.942467 O\n",
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{
"id": "jvasp-44547",
"created_at": "2022-09-04T14:38:31.643123Z",
"updated_at": "2022-09-04T14:38:31.643149Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
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{
"id": "jvasp-119003",
"created_at": "2022-09-04T14:38:32.326319Z",
"updated_at": "2022-09-04T14:38:32.326347Z",
"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
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"updated_at": "2022-09-04T14:38:31.622829Z",
"structure_string": "Sr2 Mn2 V4 Ag4 O16\n1.0\n5.619218 0.000000 0.000000\n-2.809610 4.970373 -0.056872\n0.000000 -0.065874 13.661851\nSr Mn V Ag O\n2 2 4 4 16\ndirect\n0.918746 0.000000 0.250000 Sr\n0.081255 0.000001 0.750000 Sr\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634502 0.350587 0.372086 V\n0.365498 0.649413 0.627914 V\n0.716085 0.350587 0.872086 V\n0.283915 0.649413 0.127914 V\n0.290579 0.686143 0.400976 Ag\n0.709422 0.313857 0.599024 Ag\n0.604436 0.313856 0.099024 Ag\n0.395564 0.686144 0.900976 Ag\n0.079199 0.307387 0.098558 O\n0.278163 0.177349 0.385227 O\n0.100813 0.822650 0.114773 O\n0.228189 0.307388 0.598558 O\n0.920801 0.692613 0.901442 O\n0.771812 0.692613 0.401442 O\n0.280731 0.680817 0.746745 O\n0.575509 0.789198 0.053413 O\n0.719269 0.319183 0.253255 O\n0.400085 0.680816 0.246745 O\n0.424491 0.210802 0.946587 O\n0.213689 0.789198 0.553413 O\n0.899187 0.177350 0.885227 O\n0.786311 0.210802 0.446588 O\n0.599915 0.319184 0.753255 O\n0.721838 0.822651 0.614773 O\n",
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{
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"structure_string": "Sr2 Y1 Tl1 Fe2 O7\n1.0\n3.825638 0.000000 -0.000000\n0.000000 3.825638 -0.000000\n0.000000 -0.000000 12.547794\nSr Y Tl Fe O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.198548 Sr\n0.500000 0.500000 0.801414 Sr\n0.500000 0.500000 0.500004 Y\n0.000000 0.000000 0.999982 Tl\n0.000000 0.000000 0.359161 Fe\n0.000000 0.000000 0.640845 Fe\n0.000000 0.500000 0.385770 O\n0.500000 0.000000 0.385770 O\n0.000000 0.500000 0.614258 O\n0.500000 0.000000 0.614258 O\n0.000000 0.000000 0.205476 O\n0.000000 0.000000 0.794533 O\n0.500000 0.500000 0.999983 O\n",
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]
}