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{
"id": "jvasp-48084",
"created_at": "2022-09-04T14:38:28.006608Z",
"updated_at": "2022-09-04T14:38:28.006639Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.962793 -0.000129 -0.003328\n0.000641 5.508068 0.000115\n0.038002 0.001573 6.061036\nLi Co Si O\n2 2 2 8\ndirect\n0.023075 0.338125 0.253845 Li\n0.523165 0.661871 0.753941 Li\n0.522963 0.171645 -0.000087 Co\n0.023035 0.828310 0.500048 Co\n0.018383 0.840067 0.003119 Si\n0.518362 0.159953 0.503005 Si\n0.149760 0.115652 0.023733 O\n0.687358 0.864101 0.984743 O\n0.089561 0.679496 0.226372 O\n0.633048 0.291715 0.276088 O\n0.187340 0.135875 0.484690 O\n0.649819 0.884374 0.523779 O\n0.589525 0.320523 0.726179 O\n0.133130 0.708290 0.776290 O\n",
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000000 6.007370 0.000075\n4.777976 0.000000 0.000000\n0.000000 -0.001973 -10.126922\nLi V Si O\n4 4 4 16\ndirect\n0.006429 0.727087 0.784505 Li\n0.006429 0.272913 0.284505 Li\n0.506637 0.227100 0.715493 Li\n0.506636 0.772901 0.215493 Li\n0.256528 0.750012 0.499999 V\n0.256528 0.249989 0.999999 V\n0.756530 0.249989 -0.000001 V\n0.756530 0.750011 0.499998 V\n0.006571 0.828915 0.093617 Si\n0.006571 0.171086 0.593616 Si\n0.506487 0.328935 0.406383 Si\n0.506487 0.671065 0.906383 Si\n0.232848 0.975017 0.152466 O\n0.506511 0.984022 0.415669 O\n0.506511 0.015979 0.915669 O\n0.232848 0.024984 0.652466 O\n0.780365 0.024955 0.652493 O\n0.006501 0.014140 0.442193 O\n0.506557 0.485884 0.557806 O\n0.280210 0.524965 0.847533 O\n0.732692 0.475063 0.347504 O\n0.006547 0.484000 0.084331 O\n0.006547 0.516001 0.584331 O\n0.732692 0.524938 0.847504 O\n0.780365 0.975046 0.152493 O\n0.506557 0.514117 0.057806 O\n0.280210 0.475035 0.347533 O\n0.006501 0.985860 0.942193 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 V4 Si4 O16",
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{
"id": "jvasp-108735",
"created_at": "2022-09-04T14:38:18.442582Z",
"updated_at": "2022-09-04T14:38:18.442603Z",
"structure_string": "Sr1 Nd1 Mn1 O4\n1.0\n3.662219 -0.030967 -5.765486\n-0.335652 3.646936 -5.765486\n0.028488 0.030967 6.830217\nSr Nd Mn O\n1 1 1 4\ndirect\n0.643009 0.643008 -0.000000 Sr\n0.360150 0.360150 -0.000000 Nd\n0.002558 0.002558 -0.000000 Mn\n0.835063 0.835062 -0.000000 O\n0.173417 0.173417 -0.000000 O\n0.992903 0.492902 0.500000 O\n0.492903 0.992903 0.500001 O\n",
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],
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"volume": 92.4704171388472,
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"formula_full": "Sr1 Nd1 Mn1 O4",
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"spacegroup": 107
},
{
"id": "jvasp-56345",
"created_at": "2022-09-04T14:37:37.227776Z",
"updated_at": "2022-09-04T14:37:37.227795Z",
"structure_string": "Li2 Mg2 V2 O8\n1.0\n5.161762 0.009923 0.000000\n-2.063135 4.731529 -0.000000\n-0.000000 0.000000 6.244038\nLi Mg V O\n2 2 2 8\ndirect\n0.838319 0.161680 0.250000 Li\n0.161680 0.838320 0.750000 Li\n0.499999 0.500000 0.000000 Mg\n0.499999 0.500000 0.500000 Mg\n0.144994 0.855005 0.250000 V\n0.855004 0.144994 0.750000 V\n0.259025 0.740974 0.472637 O\n0.736282 0.772982 0.750000 O\n0.263717 0.227018 0.250000 O\n0.740973 0.259026 0.972637 O\n0.740973 0.259026 0.527363 O\n0.772981 0.736283 0.250000 O\n0.227017 0.263717 0.750000 O\n0.259025 0.740974 0.027363 O\n",
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"elements": [
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"volume_molar": 6.565257724457113,
"formula_full": "Li2 Mg2 V2 O8",
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{
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"created_at": "2022-09-04T14:38:16.918641Z",
"updated_at": "2022-09-04T14:38:16.918660Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.948572 -0.002611 0.000000\n1.887320 4.574537 0.000000\n0.000000 -0.000000 6.068349\nLi Co P O\n2 2 2 8\ndirect\n0.331435 0.331437 0.750000 Li\n0.668563 0.668564 0.250000 Li\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.351127 0.351129 0.250000 P\n0.648871 0.648872 0.750000 P\n0.243503 0.694850 0.250000 O\n0.756495 0.305151 0.750000 O\n0.245680 0.245681 0.458403 O\n0.754321 0.754320 0.958404 O\n0.245680 0.245681 0.041597 O\n0.694850 0.243505 0.250000 O\n0.754321 0.754320 0.541596 O\n0.305150 0.756496 0.750000 O\n",
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"density_atomic": 0.10189102223405598,
"volume": 137.40170324172732,
"volume_molar": 5.910374268467359,
"formula_full": "Li2 Co2 P2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-86614",
"created_at": "2022-09-04T14:35:52.771932Z",
"updated_at": "2022-09-04T14:35:52.771958Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.349507 -0.000000 0.000000\n-0.000000 6.730412 -0.000000\n-0.000000 0.000000 6.730412\nFe W Cl O\n2 2 2 8\ndirect\n0.281971 0.250000 0.250000 Fe\n0.718030 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305078 0.750000 0.750000 Cl\n0.694922 0.250000 0.250000 Cl\n0.198506 0.250000 0.534618 O\n0.198506 0.965381 0.250000 O\n0.801494 0.034618 0.750000 O\n0.801494 0.465381 0.750000 O\n0.801494 0.750000 0.465381 O\n0.198506 0.534618 0.250000 O\n0.198506 0.250000 0.965381 O\n0.801494 0.750000 0.034618 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05777380550799037,
"volume": 242.32435230640536,
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"formula_full": "Fe2 W2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-120735",
"created_at": "2022-09-04T14:38:53.202949Z",
"updated_at": "2022-09-04T14:38:53.202976Z",
"structure_string": "P2 H2 Pb2 O8\n1.0\n6.641227 -0.000000 0.000000\n0.000000 4.662531 0.512688\n-0.000000 -0.052660 5.796091\nP H Pb O\n2 2 2 8\ndirect\n0.792454 0.488581 0.247404 P\n0.207547 0.488581 0.747404 P\n0.475996 0.514084 0.984268 H\n0.524004 0.514084 0.484268 H\n0.206580 -0.000431 0.269493 Pb\n0.793420 -0.000431 0.769493 Pb\n0.656801 0.359526 0.067973 O\n0.650862 0.632992 0.426835 O\n0.349138 0.632992 0.926835 O\n0.343199 0.359526 0.567973 O\n0.918393 0.254929 0.387098 O\n0.922966 0.734017 0.131728 O\n0.077035 0.734017 0.631728 O\n0.081607 0.254929 0.887098 O\n",
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],
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"volume": 179.65483418464947,
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"formula_reduced": "PHPbO4",
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},
{
"id": "jvasp-44514",
"created_at": "2022-09-04T14:38:08.313995Z",
"updated_at": "2022-09-04T14:38:08.314011Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n5.137466 0.117647 0.628830\n2.577566 4.211218 0.335613\n0.828927 0.040749 7.569978\nLi Cr P O\n2 2 2 8\ndirect\n0.342552 0.315678 0.834727 Li\n0.661514 0.667211 0.313214 Li\n0.046857 -0.039859 0.533113 Cr\n-0.017034 -0.024772 -0.020719 Cr\n0.298868 0.368322 0.239716 P\n0.681839 0.659794 0.727773 P\n0.767052 0.297890 0.763312 O\n0.064638 0.281182 0.351488 O\n0.173625 0.524848 0.062514 O\n0.627489 0.062568 0.186282 O\n-0.008238 0.649703 0.718422 O\n0.428206 0.879186 0.886115 O\n0.549596 0.798580 0.556747 O\n0.314476 0.609326 0.339795 O\n",
"nsites": 14,
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],
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"density_atomic": 0.0878766316796245,
"volume": 159.31425377158723,
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"formula_full": "Li2 Cr2 P2 O8",
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},
{
"id": "jvasp-111768",
"created_at": "2022-09-04T14:38:41.304875Z",
"updated_at": "2022-09-04T14:38:41.304901Z",
"structure_string": "Ti2 Cr2 Cu2 Se8\n1.0\n6.484385 0.003509 -3.597087\n-2.130689 5.999020 -3.802397\n0.004950 -0.003509 7.415273\nTi Cr Cu Se\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Cr\n0.623847 0.873846 0.749999 Cu\n0.376154 0.126153 0.250000 Cu\n0.233519 0.743279 0.490239 Se\n0.753039 0.743279 0.009760 Se\n0.755313 0.739422 0.484108 Se\n0.755313 0.271204 0.015891 Se\n0.766482 0.256721 0.509760 Se\n0.246961 0.256721 0.990239 Se\n0.244688 0.260578 0.515891 Se\n0.244687 0.728796 0.984108 Se\n",
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],
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"formula_full": "Ti2 Cr2 Cu2 Se8",
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{
"id": "jvasp-57444",
"created_at": "2022-09-04T14:37:49.413460Z",
"updated_at": "2022-09-04T14:37:49.413479Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.672992 -4.629758 0.000000\n2.672992 4.629758 -0.000000\n0.000000 0.000000 11.089733\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n-0.000000 0.500000 0.166667 Al\n0.500000 -0.000000 0.500000 Al\n-0.000000 0.500000 0.666667 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.213666 0.815378 0.084606 O\n0.213666 0.398288 0.248727 O\n0.398288 0.184622 0.915394 O\n0.184622 0.398288 0.751273 O\n0.815378 0.601712 0.751273 O\n0.601712 0.786333 0.417939 O\n0.398288 0.213666 0.417939 O\n0.184621 0.786334 0.582061 O\n0.815378 0.213666 0.582061 O\n0.786334 0.184621 0.084606 O\n0.786333 0.601712 0.248727 O\n0.601712 0.815378 0.915394 O\n",
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"formula_full": "Li3 Al3 Si3 O12",
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},
{
"id": "jvasp-43243",
"created_at": "2022-09-04T14:36:30.477504Z",
"updated_at": "2022-09-04T14:36:30.477523Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.537627 0.005059 0.018925\n-1.199800 4.945327 0.016942\n-1.700142 -0.418284 7.156113\nLi Co P O\n2 2 2 8\ndirect\n0.734246 0.710253 0.986491 Li\n0.265755 0.289748 0.013507 Li\n0.964139 0.769157 0.584884 Co\n0.035862 0.230844 0.415114 Co\n0.345145 0.812821 0.254880 P\n0.654856 0.187181 0.745119 P\n0.149556 0.615748 0.371285 O\n0.318443 0.088689 0.619353 O\n0.646258 0.329642 0.924824 O\n0.197641 0.057982 0.210814 O\n0.802360 0.942019 0.789185 O\n0.353743 0.670360 0.075175 O\n0.681558 0.911313 0.380645 O\n0.850445 0.384254 0.628714 O\n",
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"formula_full": "Li2 Co2 P2 O8",
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{
"id": "jvasp-40171",
"created_at": "2022-09-04T14:38:16.862745Z",
"updated_at": "2022-09-04T14:38:16.862763Z",
"structure_string": "K4 Si4 Bi4 S16\n1.0\n0.000000 6.546008 -0.016297\n6.712770 0.000000 0.000000\n0.000000 -5.215280 -16.227023\nK Si Bi S\n4 4 4 16\ndirect\n0.219886 0.246877 0.965105 K\n0.780114 0.746877 0.534895 K\n0.780114 0.753123 0.034895 K\n0.219886 0.253123 0.465105 K\n0.292665 0.734108 0.844536 Si\n0.707335 0.234108 0.655464 Si\n0.707335 0.265892 0.155464 Si\n0.292665 0.765892 0.344536 Si\n0.739016 0.711938 0.279076 Bi\n0.260984 0.211938 0.220924 Bi\n0.260984 0.288062 0.720924 Bi\n0.739016 0.788062 0.779076 Bi\n0.903478 0.190755 0.781610 S\n0.096523 0.690755 0.718390 S\n0.487650 0.504307 0.360819 S\n0.512351 0.004307 0.139181 S\n0.512351 0.495693 0.639181 S\n0.487650 0.995693 0.860819 S\n0.090242 0.757540 0.421342 S\n0.480961 0.996783 0.630735 S\n0.909758 0.242460 0.578658 S\n0.090242 0.742460 0.921342 S\n0.519039 0.003217 0.369265 S\n0.480961 0.503217 0.130735 S\n0.903478 0.309245 0.281610 S\n0.519039 0.496783 0.869265 S\n0.909758 0.257540 0.078658 S\n0.096523 0.809245 0.218390 S\n",
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"elements": [
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],
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"volume": 713.615888954373,
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"formula_full": "K4 Si4 Bi4 S16",
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"spacegroup": 14
}
]
}