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{
"id": "jvasp-50403",
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"structure_string": "Cd4 Ga8 O16\n1.0\n3.001702 0.000000 0.000000\n0.000000 9.228013 0.000000\n0.000000 0.000000 10.712534\nCd Ga O\n4 8 16\ndirect\n0.250000 0.757059 0.346745 Cd\n0.749999 0.742940 0.846745 Cd\n0.250000 0.257059 0.153255 Cd\n0.749999 0.242941 0.653255 Cd\n0.749999 0.083529 0.394771 Ga\n0.749999 0.064632 0.886812 Ga\n0.250000 0.416471 0.894771 Ga\n0.250000 0.435368 0.386812 Ga\n0.749999 0.564632 0.613187 Ga\n0.250000 0.935368 0.113188 Ga\n0.250000 0.916470 0.605228 Ga\n0.749999 0.583529 0.105228 Ga\n0.749999 0.470303 0.783221 O\n0.250000 0.115731 0.523330 O\n0.250000 0.204094 0.840679 O\n0.749999 0.295906 0.340680 O\n0.749999 0.384269 0.023330 O\n0.250000 0.418289 0.570556 O\n0.250000 0.529697 0.216779 O\n0.250000 0.918288 0.929443 O\n0.250000 0.615730 0.976670 O\n0.250000 0.704094 0.659320 O\n0.749999 0.795906 0.159320 O\n0.749999 0.884269 0.476670 O\n0.749999 0.081711 0.070557 O\n0.749999 0.970302 0.716779 O\n0.749999 0.581711 0.429443 O\n0.250000 0.029697 0.283221 O\n",
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{
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"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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{
"id": "jvasp-30721",
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"updated_at": "2022-09-04T14:38:14.116878Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n6.970145 -0.000105 -0.000001\n-0.000094 6.141812 -0.000002\n0.000028 0.000029 11.169373\nMg Sn O\n4 8 16\ndirect\n0.935038 0.249996 0.749999 Mg\n0.064962 0.750002 0.249998 Mg\n0.234505 0.250007 0.249994 Mg\n0.765495 0.749991 0.749995 Mg\n0.999889 0.499999 0.000014 Sn\n0.000109 -0.000001 0.500014 Sn\n0.000109 0.500001 0.500015 Sn\n0.999890 0.000001 0.000014 Sn\n0.597980 0.249987 0.549749 Sn\n0.402022 0.750010 0.049746 Sn\n0.402212 0.750010 0.450191 Sn\n0.597788 0.249988 0.950193 Sn\n0.782041 0.495276 0.632291 O\n0.217962 0.995289 0.132290 O\n0.218126 0.504712 0.367707 O\n0.217961 0.504724 0.132290 O\n0.218127 0.995300 0.367707 O\n0.781873 0.004700 0.867708 O\n0.834863 0.249993 0.079020 O\n0.885457 0.749996 0.102477 O\n0.164886 0.750006 0.920975 O\n0.165140 0.750005 0.579018 O\n0.114375 0.250005 0.897569 O\n0.114543 0.250004 0.602476 O\n0.782040 0.004708 0.632291 O\n0.885626 0.749994 0.397571 O\n0.835113 0.249993 0.420978 O\n0.781872 0.495285 0.867709 O\n",
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{
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"created_at": "2022-09-04T14:38:04.765085Z",
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"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-54745",
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"updated_at": "2022-09-04T14:38:09.885972Z",
"structure_string": "Ba4 H8 O16\n1.0\n0.000000 4.167832 -0.023458\n9.465524 0.000000 0.000000\n0.000000 -1.233726 -8.265963\nBa H O\n4 8 16\ndirect\n0.355513 0.304155 0.376849 Ba\n0.644486 0.804155 0.123151 Ba\n0.644486 0.695845 0.623151 Ba\n0.355513 0.195845 0.876848 Ba\n0.232179 0.563144 0.872696 H\n0.767819 0.063145 0.627304 H\n0.232179 0.936855 0.372696 H\n0.767820 0.436855 0.127304 H\n0.938370 0.387531 0.657977 H\n0.938371 0.112469 0.157978 H\n0.061628 0.612469 0.342022 H\n0.061628 0.887531 0.842022 H\n0.064597 0.809903 0.430336 O\n0.639477 0.510162 0.188657 O\n0.360523 0.010162 0.311343 O\n0.064597 0.690096 0.930336 O\n0.935401 0.190096 0.569664 O\n0.935402 0.309904 0.069664 O\n0.214545 0.797227 0.831394 O\n0.169868 0.004206 0.145381 O\n0.785454 0.202772 0.168606 O\n0.214546 0.702772 0.331394 O\n0.830131 -0.004206 0.854619 O\n0.169867 0.495793 0.645381 O\n0.639476 0.989837 0.688657 O\n0.830132 0.504206 0.354619 O\n0.785453 0.297228 0.668606 O\n0.360522 0.489838 0.811343 O\n",
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{
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"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.000000 4.706110 -0.000691\n5.959381 0.000000 0.000000\n0.000000 -0.083885 -10.152907\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.022280 0.750000 0.277880 Fe\n0.977719 0.250000 0.722120 Fe\n0.525165 0.250000 0.221665 Ni\n0.474834 0.750000 0.778335 Ni\n0.417178 0.250000 0.908290 P\n0.921433 0.750000 0.595589 P\n0.078566 0.250000 0.404411 P\n0.582821 0.750000 0.091710 P\n0.276615 0.044651 0.835640 O\n0.276615 0.455349 0.835640 O\n0.787674 0.541440 0.666254 O\n0.787674 0.958560 0.666254 O\n0.247323 0.750000 0.596553 O\n0.207847 0.250000 0.545983 O\n0.792152 0.750000 0.454017 O\n0.257204 0.750000 0.095567 O\n0.212325 0.041440 0.333746 O\n0.212325 0.458560 0.333746 O\n0.723384 0.544651 0.164360 O\n0.723384 0.955349 0.164360 O\n0.742795 0.250000 0.904433 O\n0.295417 0.250000 0.049818 O\n0.752676 0.250000 0.403447 O\n0.704582 0.750000 0.950182 O\n",
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{
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"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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{
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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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{
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"structure_string": "Lu4 H12 O12\n1.0\n-4.068890 4.046182 4.068890\n4.046182 -4.068890 4.068890\n4.091599 4.091599 -4.091599\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 -0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n-0.000000 0.500000 -0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.644637 0.960807 0.686227 H\n0.355363 0.039193 0.313773 H\n0.282007 0.830685 0.454158 H\n0.830685 0.548679 0.376527 H\n0.169315 0.451321 0.623472 H\n0.717993 0.169315 0.545841 H\n0.960807 0.316171 0.274580 H\n0.683828 0.644637 0.958409 H\n0.316171 0.355363 0.041591 H\n0.548679 0.717993 0.172151 H\n0.451321 0.282007 0.827848 H\n0.039193 0.683828 0.725420 H\n0.839669 0.169089 0.669693 O\n0.160331 0.830911 0.330307 O\n0.830911 0.670580 0.500604 O\n0.169089 0.329420 0.499395 O\n0.164770 0.684533 0.847244 O\n0.315467 0.480237 0.162711 O\n0.684533 0.519763 0.837289 O\n0.670580 0.839669 0.169975 O\n0.329420 0.160331 0.830025 O\n0.480237 0.164770 0.317526 O\n0.835230 0.315467 0.152755 O\n0.519763 0.835230 0.682474 O\n",
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{
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"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",
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},
{
"id": "jvasp-42988",
"created_at": "2022-09-04T14:38:13.902525Z",
"updated_at": "2022-09-04T14:38:13.902545Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 8.942062 -0.003120\n4.546642 0.000000 0.000000\n0.000000 -0.003230 -8.941643\nNa Co O\n12 4 12\ndirect\n0.866707 0.000000 0.618918 Na\n0.881131 0.500000 0.366714 Na\n0.859447 0.500000 0.859436 Na\n0.640548 0.000000 0.359465 Na\n0.618909 0.000000 0.866718 Na\n0.633310 0.500000 0.118971 Na\n0.366699 0.500000 0.881120 Na\n0.381096 0.000000 0.133289 Na\n0.359471 0.000000 0.640563 Na\n0.140531 0.500000 0.140547 Na\n0.118955 0.500000 0.633300 Na\n0.133300 0.000000 0.381076 Na\n0.115687 0.000000 0.884308 Co\n0.384294 0.500000 0.384300 Co\n0.615683 0.500000 0.615682 Co\n0.884300 0.000000 0.115688 Co\n0.905426 0.000000 0.905420 O\n0.892723 0.000000 0.316702 O\n0.816686 0.500000 0.607262 O\n0.683291 0.000000 0.107281 O\n0.607262 0.500000 0.816693 O\n0.594551 0.500000 0.405416 O\n0.405424 0.500000 0.594565 O\n0.392713 0.500000 0.183285 O\n0.316695 0.000000 0.892730 O\n0.183285 0.500000 0.392719 O\n0.107279 0.000000 0.683293 O\n0.094556 0.000000 0.094574 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.213888800147944,
"density_atomic": 0.0770215428646712,
"volume": 363.5346548328266,
"volume_molar": 7.818774509076058,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1603240571428572,
"spacegroup": 136
},
{
"id": "jvasp-59199",
"created_at": "2022-09-04T14:38:10.121049Z",
"updated_at": "2022-09-04T14:38:10.121076Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.058602 0.000000 0.000000\n0.000000 6.799233 0.000000\n0.000000 0.000000 10.168468\nLi Mn P O\n4 4 4 16\ndirect\n0.317513 0.787135 0.846766 Li\n0.817513 0.287135 0.653235 Li\n0.182486 0.787135 0.346765 Li\n0.682486 0.287135 0.153235 Li\n0.316843 0.286577 0.844908 Mn\n0.816843 0.786576 0.655092 Mn\n0.183156 0.286577 0.344908 Mn\n0.683156 0.786576 0.155092 Mn\n0.820008 0.036800 0.907305 P\n0.320008 0.536800 0.592696 P\n0.679991 0.036800 0.407305 P\n0.179991 0.536800 0.092695 P\n0.375899 0.029612 0.386097 O\n0.247972 0.543492 0.444728 O\n0.752028 0.043493 0.555273 O\n0.786934 0.224606 0.337886 O\n0.195251 0.349951 0.655260 O\n0.213066 0.724606 0.662114 O\n0.713066 0.224606 0.837886 O\n0.875898 0.529612 0.113904 O\n0.747972 0.043493 0.055273 O\n0.252028 0.543492 0.944728 O\n0.286934 0.724606 0.162114 O\n0.304748 0.349951 0.155260 O\n0.804748 0.849951 0.344740 O\n0.124101 0.029612 0.886097 O\n0.695251 0.849951 0.844740 O\n0.624101 0.529612 0.613904 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9788509750931653,
"density_atomic": 0.08005935181852321,
"volume": 349.74052829542995,
"volume_molar": 7.522095324542294,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5454009630541874,
"spacegroup": 33
}
]
}