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{
"id": "jvasp-44763",
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"updated_at": "2022-09-04T14:38:04.785406Z",
"structure_string": "Li4 Mn3 Fe1 P4 O16\n1.0\n0.000000 4.733451 0.000152\n6.080743 0.000000 0.000000\n0.000000 -0.011694 -10.418954\nLi Mn Fe P O\n4 3 1 4 16\ndirect\n0.002613 0.249177 0.002352 Li\n0.002613 0.750822 0.002352 Li\n0.498138 0.750849 0.498570 Li\n0.498138 0.249151 0.498570 Li\n0.971081 0.500000 0.718753 Mn\n0.528322 0.500000 0.219152 Mn\n0.474530 0.000000 0.781251 Mn\n0.032142 0.000000 0.281552 Fe\n0.080734 0.500000 0.407704 P\n0.413165 0.500000 0.908903 P\n0.591002 0.000000 0.094225 P\n0.913495 0.000000 0.589077 P\n0.211523 0.703705 0.336458 O\n0.237417 0.000000 0.592386 O\n0.266688 0.000000 0.097016 O\n0.279610 0.297003 0.838693 O\n0.279610 0.702996 0.838693 O\n0.287518 0.500000 0.046672 O\n0.714092 0.000000 0.955823 O\n0.779354 0.202601 0.659513 O\n0.726849 0.202804 0.163778 O\n0.736991 0.500000 0.906392 O\n0.756860 0.500000 0.406938 O\n0.779354 0.797398 0.659513 O\n0.211523 0.296295 0.336458 O\n0.788237 0.000000 0.451013 O\n0.726849 0.797196 0.163778 O\n0.211554 0.500000 0.544412 O\n",
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{
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"structure_string": "Na2 Sr2 P6 O18\n1.0\n6.874642 0.000139 0.017779\n0.909408 7.108095 -0.007660\n1.307560 0.666686 7.583093\nNa Sr P O\n2 2 6 18\ndirect\n0.460077 0.371707 0.349058 Na\n0.539923 0.628293 0.650942 Na\n0.011629 0.729791 0.642420 Sr\n0.988371 0.270209 0.357580 Sr\n0.397779 0.881111 0.273610 P\n0.206133 0.662619 0.050791 P\n0.602221 0.118889 0.726390 P\n0.164011 0.209644 0.732633 P\n0.835989 0.790356 0.267366 P\n0.793867 0.337382 0.949208 P\n0.259028 0.652717 0.856093 O\n0.354155 0.733074 0.424453 O\n0.645845 0.266926 0.575547 O\n0.313175 0.831274 0.103309 O\n0.686825 0.168727 0.896691 O\n0.231128 0.489576 0.174653 O\n0.768872 0.510424 0.825347 O\n0.740972 0.347283 0.143907 O\n0.633020 0.854053 0.195171 O\n0.028700 0.255029 0.919119 O\n0.822675 0.616391 0.396633 O\n0.177325 0.383609 0.603366 O\n0.662182 0.914961 0.700874 O\n0.366980 0.145947 0.804828 O\n0.916231 0.946726 0.337913 O\n0.083769 0.053274 0.662087 O\n0.971300 0.744971 0.080881 O\n0.337818 0.085039 0.299126 O\n",
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"formula_full": "Na2 Sr2 P6 O18",
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{
"id": "jvasp-45927",
"created_at": "2022-09-04T14:38:09.289241Z",
"updated_at": "2022-09-04T14:38:09.289264Z",
"structure_string": "Li4 Mn1 Cr3 P4 O16\n1.0\n0.000000 4.733118 0.003197\n6.249272 0.000000 0.000000\n0.000000 -0.122726 -10.151600\nLi Mn Cr P O\n4 1 3 4 16\ndirect\n0.994202 0.253285 0.004575 Li\n0.994202 0.746714 0.004575 Li\n0.503149 0.747497 0.498301 Li\n0.503149 0.252502 0.498301 Li\n0.964896 0.500000 0.716535 Mn\n0.553893 0.500000 0.215130 Cr\n0.437514 0.000000 0.786568 Cr\n0.056254 0.000000 0.286227 Cr\n0.088079 0.500000 0.402798 P\n0.419270 0.500000 0.909506 P\n0.577371 0.000000 0.095243 P\n0.915141 0.000000 0.592890 P\n0.216317 0.699357 0.333479 O\n0.241864 0.000000 0.601594 O\n0.250647 0.000000 0.101972 O\n0.283504 0.303450 0.838026 O\n0.283504 0.696549 0.838026 O\n0.300201 0.500000 0.052270 O\n0.684651 0.000000 0.950458 O\n0.782566 0.201432 0.658044 O\n0.713019 0.199428 0.162430 O\n0.743809 0.500000 0.908373 O\n0.761025 0.500000 0.398691 O\n0.782566 0.798568 0.658044 O\n0.216317 0.300643 0.333479 O\n0.806984 0.000000 0.446767 O\n0.713019 0.800571 0.162430 O\n0.212880 0.500000 0.545265 O\n",
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"formula_full": "Li4 Mn1 Cr3 P4 O16",
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{
"id": "jvasp-30774",
"created_at": "2022-09-04T14:38:04.765085Z",
"updated_at": "2022-09-04T14:38:04.765106Z",
"structure_string": "Bi4 Sb4 O20\n1.0\n5.303690 0.470494 0.000000\n-1.591083 7.811102 0.000000\n0.000000 0.000000 9.969054\nBi Sb O\n4 4 20\ndirect\n0.159728 0.118214 0.108788 Bi\n0.840273 0.881785 0.891211 Bi\n0.659728 0.618214 0.391212 Bi\n0.340273 0.381785 0.608788 Bi\n0.745085 0.987252 0.590381 Sb\n0.254915 0.012747 0.409619 Sb\n0.754915 0.512747 0.090381 Sb\n0.245085 0.487252 0.909618 Sb\n0.585614 0.630448 0.930896 O\n0.914386 0.869551 0.430897 O\n0.661172 0.061371 0.770776 O\n0.056248 0.661912 0.008148 O\n0.220389 0.004475 0.922586 O\n0.395037 0.303904 0.807209 O\n0.161172 0.561371 0.729224 O\n0.779611 0.995524 0.077414 O\n0.085614 0.130448 0.569103 O\n0.338828 -0.061372 0.229224 O\n0.556248 0.161911 0.491852 O\n0.443753 0.838088 0.508148 O\n-0.104963 0.803904 0.692790 O\n0.838828 0.438628 0.270776 O\n0.720389 0.504475 0.577414 O\n0.604963 0.696096 0.192790 O\n0.943752 0.338088 -0.008148 O\n0.414386 0.369551 0.069103 O\n0.279611 0.495524 0.422586 O\n0.104963 0.196096 0.307209 O\n",
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{
"id": "jvasp-46893",
"created_at": "2022-09-04T14:38:04.686012Z",
"updated_at": "2022-09-04T14:38:04.686043Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904892 0.000000 0.000000\n0.000000 5.904892 0.000000\n0.000000 0.000000 8.245129\nLi Ti Co O\n4 4 4 16\ndirect\n0.000000 0.227086 0.000000 Li\n0.000000 0.772914 0.500000 Li\n0.227086 0.000000 0.250000 Li\n0.772914 0.000000 0.750000 Li\n0.223329 0.500000 0.250000 Ti\n0.500000 0.223329 0.000000 Ti\n0.500000 0.776671 0.500000 Ti\n0.776671 0.500000 0.750000 Ti\n0.744119 0.744119 0.125000 Co\n0.744119 0.255880 0.375000 Co\n0.255880 0.744119 0.875000 Co\n0.255880 0.255880 0.625000 Co\n0.736538 0.989512 0.495077 O\n0.736538 0.010487 0.004923 O\n0.737053 0.486735 0.987908 O\n0.737053 0.513264 0.512093 O\n0.513264 0.737053 0.737908 O\n0.513264 0.262946 0.762093 O\n0.486735 0.737053 0.262093 O\n0.010487 0.736538 0.245077 O\n0.262946 0.513264 0.487908 O\n0.262946 0.486735 0.012093 O\n0.263462 0.989512 0.504923 O\n0.263462 0.010487 0.995078 O\n0.989512 0.263462 0.745078 O\n0.010487 0.263462 0.254923 O\n0.486735 0.262946 0.237907 O\n0.989512 0.736538 0.754923 O\n",
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"formula_full": "Li4 Ti4 Co4 O16",
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{
"id": "jvasp-57297",
"created_at": "2022-09-04T14:38:14.674531Z",
"updated_at": "2022-09-04T14:38:14.674558Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n0.000000 5.183504 -0.002452\n12.224342 0.000000 0.000000\n0.000000 -2.617513 -6.088565\nEr Mo O F\n4 4 16 4\ndirect\n0.360891 0.050501 0.199667 Er\n0.360891 0.449499 0.699667 Er\n0.639109 0.949499 0.800334 Er\n0.639109 0.550501 0.300333 Er\n0.076810 0.144228 0.628698 Mo\n0.076810 0.355772 0.128698 Mo\n0.923190 0.644228 0.871303 Mo\n0.923190 0.855772 0.371302 Mo\n0.241552 0.654349 0.096095 O\n0.189755 0.279087 0.705256 O\n0.002270 0.069151 0.837175 O\n0.758448 0.154349 0.403905 O\n0.002270 0.430849 0.337175 O\n0.997730 0.569150 0.662826 O\n0.997730 0.930849 0.162825 O\n0.810245 0.779087 0.794744 O\n0.308945 0.065214 0.537269 O\n0.189755 0.220913 0.205256 O\n0.758448 0.345651 0.903906 O\n0.308944 0.434786 0.037268 O\n0.810245 0.720913 0.294744 O\n0.241552 0.845651 0.596095 O\n0.691055 0.934786 0.462732 O\n0.691056 0.565214 0.962732 O\n0.545112 0.099444 0.963566 F\n0.545111 0.400556 0.463565 F\n0.454888 0.900556 0.036435 F\n0.454888 0.599444 0.536435 F\n",
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{
"id": "jvasp-44761",
"created_at": "2022-09-04T14:38:04.578971Z",
"updated_at": "2022-09-04T14:38:04.578984Z",
"structure_string": "Li12 Ni4 O12\n1.0\n8.595241 -0.000000 0.000000\n-0.000000 8.595241 0.000000\n0.000000 0.000000 3.626058\nLi Ni O\n12 4 12\ndirect\n0.365259 0.104304 0.500000 Li\n0.604304 0.134741 0.000000 Li\n0.163785 0.163785 0.000000 Li\n0.663784 0.336215 0.500000 Li\n0.104304 0.365259 0.500000 Li\n0.865259 0.395696 0.000000 Li\n0.134741 0.604304 0.000000 Li\n0.895696 0.634741 0.500000 Li\n0.336215 0.663784 0.500000 Li\n0.836215 0.836215 0.000000 Li\n0.395696 0.865259 0.000000 Li\n0.634741 0.895696 0.500000 Li\n0.115721 0.884279 0.500000 Ni\n0.615721 0.615721 0.000000 Ni\n0.384279 0.384279 0.000000 Ni\n0.884279 0.115721 0.500000 Ni\n0.100636 0.100636 0.500000 O\n0.672529 0.112924 0.500000 O\n0.387076 0.172529 0.000000 O\n0.887076 0.327471 0.500000 O\n0.172529 0.387076 0.000000 O\n0.600636 0.399364 0.000000 O\n0.399364 0.600636 0.000000 O\n0.827471 0.612923 0.000000 O\n0.112924 0.672529 0.500000 O\n0.612923 0.827471 0.000000 O\n0.327471 0.887076 0.500000 O\n0.899364 0.899364 0.500000 O\n",
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{
"id": "jvasp-34692",
"created_at": "2022-09-04T14:38:13.925311Z",
"updated_at": "2022-09-04T14:38:13.925334Z",
"structure_string": "As16 S12\n1.0\n6.622815 -0.000000 0.000000\n-0.000000 9.823347 0.000000\n0.000000 0.000000 11.302866\nAs S\n16 12\ndirect\n0.203584 0.619649 0.069940 As\n0.606396 0.250000 0.087129 As\n0.296416 0.880351 0.569940 As\n0.296416 0.619649 0.569940 As\n0.326256 0.250000 0.810365 As\n0.826256 0.750000 0.689636 As\n0.703584 0.380351 0.430060 As\n0.106395 0.750000 0.412871 As\n0.673745 0.750000 0.189636 As\n0.393605 0.750000 0.912871 As\n0.796417 0.380351 0.930061 As\n0.893605 0.250000 0.587129 As\n0.203584 0.880351 0.069940 As\n0.703584 0.119649 0.430060 As\n0.796417 0.119649 0.930061 As\n0.173745 0.250000 0.310364 As\n0.947274 0.075736 0.296085 S\n0.552728 0.075736 0.796085 S\n0.290907 0.250000 0.011047 S\n0.947274 0.424264 0.296085 S\n0.209094 0.250000 0.511048 S\n0.552728 0.424264 0.796085 S\n0.709094 0.750000 0.988953 S\n0.447273 0.575737 0.203916 S\n0.790907 0.750000 0.488953 S\n0.052727 0.924264 0.703916 S\n0.447273 0.924264 0.203916 S\n0.052727 0.575737 0.703916 S\n",
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{
"id": "jvasp-30734",
"created_at": "2022-09-04T14:38:04.562981Z",
"updated_at": "2022-09-04T14:38:04.563009Z",
"structure_string": "Mg4 Sb8 O16\n1.0\n7.008117 0.011402 -0.302298\n-0.009738 6.332302 0.014683\n-0.424619 -0.023710 10.004454\nMg Sb O\n4 8 16\ndirect\n0.817843 0.211600 0.728307 Mg\n0.182154 0.711619 0.271698 Mg\n0.448233 0.212551 0.220829 Mg\n0.551771 0.712537 0.779168 Mg\n0.901647 0.385447 0.064253 Sb\n0.886706 0.146157 0.419259 Sb\n0.113340 0.646170 0.580758 Sb\n0.098323 0.885451 0.935748 Sb\n0.443998 0.251220 0.542068 Sb\n0.527216 0.724996 0.085750 Sb\n0.556008 0.751224 0.457915 Sb\n0.472765 0.224995 0.914235 Sb\n0.607609 0.433377 0.674167 O\n0.305668 0.051019 0.049974 O\n0.275843 0.505341 0.443134 O\n0.366490 0.514584 0.172308 O\n0.392397 0.933385 0.325819 O\n0.633492 0.014577 0.827691 O\n0.652102 0.204615 0.086681 O\n0.017828 0.754299 0.098908 O\n0.347873 0.704608 0.913308 O\n0.386360 0.802637 0.611355 O\n0.982152 0.254288 0.901099 O\n-0.007020 0.302106 0.582402 O\n0.724146 0.005330 0.556858 O\n0.007079 0.802193 0.417637 O\n0.613650 0.302635 0.388642 O\n0.694319 0.551033 0.950016 O\n",
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{
"id": "jvasp-59188",
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"structure_string": "Na12 Fe4 O12\n1.0\n0.000000 5.753412 0.035186\n12.625346 0.000000 0.000000\n0.000000 -3.293623 -5.314843\nNa Fe O\n12 4 12\ndirect\n0.447071 0.221322 0.307564 Na\n0.552929 0.721322 0.192435 Na\n0.542802 0.515866 0.781970 Na\n0.447071 0.278678 0.807564 Na\n0.542802 0.984134 0.281970 Na\n0.457197 0.484134 0.218029 Na\n0.064963 0.402313 0.360256 Na\n0.935037 0.902313 0.139743 Na\n0.935037 0.597687 0.639743 Na\n0.064963 0.097687 0.860256 Na\n0.457197 0.015866 0.718029 Na\n0.552929 0.778678 0.692434 Na\n0.917195 0.336721 0.743297 Fe\n0.082805 0.836721 0.756701 Fe\n0.082805 0.663279 0.256701 Fe\n0.917195 0.163279 0.243298 Fe\n0.970983 0.227850 0.548899 O\n0.029016 0.727850 0.951099 O\n0.029016 0.772150 0.451100 O\n0.970983 0.272150 0.048899 O\n0.452017 0.873131 0.953163 O\n0.547983 0.373130 0.546836 O\n0.179865 0.061570 0.300309 O\n0.820134 0.561570 0.199690 O\n0.820134 0.938430 0.699690 O\n0.179865 0.438430 0.800309 O\n0.547983 0.126870 0.046836 O\n0.452017 0.626870 0.453163 O\n",
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"formula_reduced": "Na3FeO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1683404285714285,
"spacegroup": 14
},
{
"id": "jvasp-36866",
"created_at": "2022-09-04T14:38:13.908691Z",
"updated_at": "2022-09-04T14:38:13.908720Z",
"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n0.000000 4.720725 -0.012504\n6.036889 0.000000 0.000000\n0.000000 -0.198125 -10.126371\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500001 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.478448 0.750000 0.218232 Fe\n0.521554 0.250000 0.781768 Fe\n0.949813 0.250000 0.283287 Cu\n0.050189 0.750000 0.716712 Cu\n0.576560 0.750000 0.905764 P\n0.084828 0.250000 0.594268 P\n0.915174 0.750000 0.405732 P\n0.423442 0.250000 0.094235 P\n0.702286 0.959701 0.837302 O\n0.702286 0.540299 0.837302 O\n0.229733 0.450500 0.667224 O\n0.229733 0.049500 0.667224 O\n0.760000 0.250000 0.600184 O\n0.801100 0.750000 0.548117 O\n0.198902 0.250000 0.451883 O\n0.748713 0.250000 0.093542 O\n0.770269 0.950500 0.332776 O\n0.770269 0.549500 0.332776 O\n0.297716 0.459701 0.162698 O\n0.297716 0.040299 0.162698 O\n0.251289 0.750000 0.906457 O\n0.711235 0.750000 0.048094 O\n0.240002 0.750000 0.399816 O\n0.288767 0.250000 0.951905 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Li-O-P",
"density": 3.7194038861580436,
"density_atomic": 0.09701967115580494,
"volume": 288.60126679912673,
"volume_molar": 6.207133757780913,
"formula_full": "Li4 Fe2 Cu2 P4 O16",
"formula_reduced": "Li2FeCu(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.4716403535714284,
"spacegroup": 11
},
{
"id": "jvasp-117297",
"created_at": "2022-09-04T14:38:26.115582Z",
"updated_at": "2022-09-04T14:38:26.115608Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.006655 -0.000000 0.000000\n0.000000 6.334478 0.000000\n-0.000000 -0.000000 10.653987\nLi Co Si O\n4 4 4 16\ndirect\n0.758997 0.015218 0.159302 Li\n0.758997 0.484783 0.659302 Li\n0.258997 0.515218 0.340698 Li\n0.258997 0.984783 0.840698 Li\n0.259061 0.224936 0.586250 Co\n0.259061 0.275064 0.086250 Co\n0.759060 0.724937 0.913750 Co\n0.759060 0.775064 0.413750 Co\n0.763280 0.983008 0.670890 Si\n0.763280 0.516992 0.170890 Si\n0.263280 0.483008 0.829111 Si\n0.263280 0.016992 0.329111 Si\n0.130812 0.801264 0.389544 O\n0.695947 0.770779 0.585536 O\n0.695947 0.729221 0.085536 O\n0.130812 0.698736 0.889544 O\n0.090362 0.489953 0.175773 O\n0.647879 0.547356 0.314966 O\n0.147879 0.452644 0.685034 O\n0.590361 0.989953 0.324227 O\n0.630812 0.301264 0.110457 O\n0.195947 0.270779 0.914464 O\n0.195947 0.229221 0.414464 O\n0.630812 0.198736 0.610457 O\n0.090362 0.010047 0.675773 O\n0.147879 0.047356 0.185034 O\n0.590361 0.510047 0.824227 O\n0.647879 0.952644 0.814966 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-O-Si",
"density": 3.1051180519912482,
"density_atomic": 0.0828680979525466,
"volume": 337.88636027381557,
"volume_molar": 7.267140080189248,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4402290714285715,
"spacegroup": 33
}
]
}