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{
"id": "jvasp-87155",
"created_at": "2022-09-04T14:35:48.457096Z",
"updated_at": "2022-09-04T14:35:48.457127Z",
"structure_string": "Be26 Sb2\n1.0\n6.312790 0.000000 3.644691\n2.104264 5.951756 3.644691\n-0.000000 -0.000000 7.289382\nBe Sb\n26 2\ndirect\n0.931839 0.285519 0.714481 Be\n0.068161 0.714482 0.285518 Be\n0.214481 0.431839 0.568161 Be\n0.431838 0.568162 0.214481 Be\n0.568161 0.214482 0.431839 Be\n0.214481 0.568162 0.785518 Be\n0.214481 0.785519 0.431839 Be\n0.785518 0.568162 0.431839 Be\n0.285518 0.714482 0.931838 Be\n0.285519 0.068161 0.714481 Be\n0.068160 0.931839 0.714481 Be\n0.714481 0.931839 0.285518 Be\n0.931838 0.714482 0.068161 Be\n0.714481 0.285519 0.068161 Be\n0.931839 0.068161 0.285518 Be\n0.068161 0.285519 0.931838 Be\n0.785518 0.431839 0.214481 Be\n0.431838 0.785519 0.568161 Be\n0.431839 0.214482 0.785518 Be\n0.568161 0.785519 0.214481 Be\n0.785518 0.214482 0.568161 Be\n0.568161 0.431839 0.785518 Be\n0.285518 0.931839 0.068161 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.714481 0.068161 0.931838 Be\n0.749999 0.750001 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n",
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{
"id": "jvasp-21223",
"created_at": "2022-09-04T14:37:06.468109Z",
"updated_at": "2022-09-04T14:37:06.468127Z",
"structure_string": "Li8 Se2 O10\n1.0\n5.207365 0.008974 0.645075\n2.038969 4.791589 0.645075\n0.021893 0.014503 7.848700\nLi Se O\n8 2 10\ndirect\n0.363811 0.032883 0.353544 Li\n0.967116 0.636188 0.146455 Li\n0.566093 0.223656 0.943504 Li\n0.776343 0.433905 0.556495 Li\n0.433906 0.776343 0.056495 Li\n0.223656 0.566093 0.443504 Li\n0.636189 0.967116 0.646455 Li\n0.032883 0.363810 0.853544 Li\n0.828673 0.171326 0.249999 Se\n0.171326 0.828673 0.749999 Se\n0.866373 0.133625 0.750000 O\n0.133626 0.866374 0.249999 O\n0.414200 0.767159 0.571514 O\n0.232840 0.585799 0.928485 O\n0.585799 0.232839 0.428485 O\n0.767159 0.414200 0.071514 O\n0.348991 0.006881 0.841109 O\n0.993117 0.651008 0.658890 O\n0.006882 0.348991 0.341109 O\n0.651009 0.993117 0.158890 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.10225134215245041,
"volume": 195.59645456957662,
"volume_molar": 5.889546907874677,
"formula_full": "Li8 Se2 O10",
"formula_reduced": "Li4SeO5",
"formula_anonymous": "AB4C5",
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"spacegroup": 15
},
{
"id": "jvasp-112809",
"created_at": "2022-09-04T14:38:44.344371Z",
"updated_at": "2022-09-04T14:38:44.344399Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n5.037266 0.060469 2.959403\n1.722898 4.733723 2.959711\n0.085829 0.060306 5.841631\nLi Mn Ga O\n2 3 1 8\ndirect\n0.123113 0.123092 0.123102 Li\n0.876889 0.876909 0.876896 Li\n0.499998 0.000003 0.499998 Mn\n0.499999 0.499999 0.000001 Mn\n0.000002 0.499998 0.499999 Mn\n0.500000 0.500000 0.500000 Ga\n0.262958 0.262927 0.262931 O\n0.713576 0.257362 0.257366 O\n0.257367 0.713584 0.257388 O\n0.257363 0.257376 0.713580 O\n0.742635 0.286417 0.742610 O\n0.742639 0.742625 0.286417 O\n0.286426 0.742638 0.742632 O\n0.737045 0.737074 0.737067 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.565526425338502,
"density_atomic": 0.10225949524729264,
"volume": 136.90660183823522,
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"formula_full": "Li2 Mn3 Ga1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-55529",
"created_at": "2022-09-04T14:37:11.004897Z",
"updated_at": "2022-09-04T14:37:11.004929Z",
"structure_string": "Y4 Cr4 B16\n1.0\n3.464132 0.000000 0.000000\n0.000000 5.921126 -0.000000\n0.000000 -0.000000 11.442154\nY Cr B\n4 4 16\ndirect\n0.000000 0.375909 0.650712 Y\n0.000000 0.624092 0.349287 Y\n0.000000 0.875909 0.849287 Y\n0.000000 0.124092 0.150713 Y\n0.000000 0.378597 0.920965 Cr\n0.000000 0.621404 0.079034 Cr\n0.000000 0.878597 0.579034 Cr\n0.000000 0.121403 0.420966 Cr\n0.500000 0.637535 0.532473 B\n0.500000 0.362466 0.467527 B\n0.500000 0.219952 0.816150 B\n0.500000 0.780049 0.183850 B\n0.500000 0.719952 0.683849 B\n0.500000 0.280048 0.316150 B\n0.500000 0.386818 0.046763 B\n0.500000 0.474773 0.191533 B\n0.500000 0.886818 0.453237 B\n0.500000 0.113183 0.546762 B\n0.500000 0.862466 0.032473 B\n0.500000 0.525228 0.808467 B\n0.500000 0.974773 0.308467 B\n0.500000 0.025228 0.691532 B\n0.500000 0.613183 0.953237 B\n0.500000 0.137535 0.967527 B\n",
"nsites": 24,
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],
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"formula_full": "Y4 Cr4 B16",
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},
{
"id": "jvasp-117048",
"created_at": "2022-09-04T14:38:47.278946Z",
"updated_at": "2022-09-04T14:38:47.278963Z",
"structure_string": "Li6 Mn3 N6\n1.0\n6.352746 -0.004965 0.331126\n10.650784 4.673099 -0.000000\n0.008414 -0.019178 4.934984\nLi Mn N\n6 3 6\ndirect\n0.706855 0.961816 0.814702 Li\n0.706856 0.331327 0.814702 Li\n0.293146 0.038182 0.185298 Li\n0.293145 0.668672 0.185298 Li\n0.183016 0.908492 0.717048 Li\n0.816985 0.091507 0.282952 Li\n-0.000001 0.500000 0.000000 Mn\n-0.000000 0.404177 0.500000 Mn\n-0.000001 0.595823 0.500000 Mn\n0.597659 0.844944 0.793060 N\n0.597660 0.557394 0.793060 N\n0.402342 0.155055 0.206940 N\n0.402342 0.442605 0.206940 N\n0.534163 0.732918 0.336712 N\n0.465838 0.267081 0.663288 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.288586964253007,
"density_atomic": 0.1022597802188936,
"volume": 146.68523605166703,
"volume_molar": 5.889060926113103,
"formula_full": "Li6 Mn3 N6",
"formula_reduced": "Li2MnN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-16920",
"created_at": "2022-09-04T14:36:56.337903Z",
"updated_at": "2022-09-04T14:36:56.337912Z",
"structure_string": "Al1 Ni1 O3\n1.0\n3.656577 0.000000 0.000000\n0.000000 3.656577 -0.000000\n0.000000 -0.000000 3.656897\nAl Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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],
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"density": 4.539740914288455,
"density_atomic": 0.10226048066033791,
"volume": 48.89474377308758,
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"formula_full": "Al1 Ni1 O3",
"formula_reduced": "AlNiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-44355",
"created_at": "2022-09-04T14:38:06.344895Z",
"updated_at": "2022-09-04T14:38:06.344922Z",
"structure_string": "Li6 Mn2 Al4 O12\n1.0\n5.245438 0.006461 -0.023450\n-0.063217 -5.849733 -0.018561\n-1.383712 -0.017504 -7.642574\nLi Mn Al O\n6 2 4 12\ndirect\n0.164753 0.835406 0.082481 Li\n-0.002565 0.660380 0.756978 Li\n0.328914 0.654203 0.401113 Li\n0.671087 0.345796 0.598887 Li\n0.002565 0.339619 0.243022 Li\n0.835247 0.164593 0.917519 Li\n0.504860 0.829136 0.738988 Mn\n0.495140 0.170863 0.261011 Mn\n0.328485 0.332700 0.915239 Al\n0.159259 0.176193 0.582383 Al\n0.840741 0.823806 0.417617 Al\n0.671515 0.667299 0.084761 Al\n0.474665 0.170057 0.757607 O\n0.171152 0.860133 0.577592 O\n0.525335 0.829942 0.242392 O\n0.801330 0.822131 0.914391 O\n0.679475 0.680196 0.573675 O\n0.975458 0.677036 0.251463 O\n0.345720 0.647377 0.921256 O\n0.654280 0.352622 0.078743 O\n0.024542 0.322963 0.748536 O\n0.320525 0.319803 0.426325 O\n0.198670 0.177868 0.085608 O\n0.828848 0.139866 0.422407 O\n",
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],
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"volume": 234.69301421047868,
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"formula_full": "Li6 Mn2 Al4 O12",
"formula_reduced": "Li3MnAl2O6",
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},
{
"id": "jvasp-39286",
"created_at": "2022-09-04T14:37:42.982076Z",
"updated_at": "2022-09-04T14:37:42.982100Z",
"structure_string": "Li1 Ce1 O3\n1.0\n3.656662 0.000000 0.000000\n0.000000 3.656662 -0.000000\n-0.000000 -0.000000 3.656662\nLi Ce O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"volume": 48.8938747662463,
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"formula_full": "Li1 Ce1 O3",
"formula_reduced": "LiCeO3",
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"spacegroup": 221
},
{
"id": "jvasp-108929",
"created_at": "2022-09-04T14:38:27.732689Z",
"updated_at": "2022-09-04T14:38:27.732706Z",
"structure_string": "Na1 Co2 O4\n1.0\n2.863522 0.058741 0.000000\n-1.482362 2.450675 0.000000\n-0.000000 -0.000000 9.634391\nNa Co O\n1 2 4\ndirect\n0.333294 0.666708 -0.000000 Na\n0.000012 -0.000012 0.276094 Co\n0.000012 -0.000012 0.723906 Co\n0.666619 0.333382 0.167711 O\n0.333373 0.666629 0.366318 O\n0.333373 0.666629 0.633682 O\n0.666619 0.333382 0.832288 O\n",
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"elements": [
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],
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"density": 4.969662114768216,
"density_atomic": 0.10226614063716861,
"volume": 68.44885273255194,
"volume_molar": 5.888694657370549,
"formula_full": "Na1 Co2 O4",
"formula_reduced": "Na(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.340524971428572,
"spacegroup": 187
},
{
"id": "jvasp-114830",
"created_at": "2022-09-04T14:38:41.350774Z",
"updated_at": "2022-09-04T14:38:41.350804Z",
"structure_string": "Cr1 N1 O2\n1.0\n-1.551560 2.458709 2.563175\n1.551560 -2.458709 2.563175\n1.551560 2.458709 -2.563175\nCr N O\n1 1 2\ndirect\n0.006544 0.006544 -0.000000 Cr\n0.637142 0.637142 -0.000000 N\n0.707083 0.478158 0.228925 O\n0.249234 0.478159 0.771077 O\n",
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],
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"formula_full": "Cr1 N1 O2",
"formula_reduced": "CrNO2",
"formula_anonymous": "ABC2",
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"spacegroup": 44
},
{
"id": "jvasp-48686",
"created_at": "2022-09-04T14:36:02.558638Z",
"updated_at": "2022-09-04T14:36:02.558664Z",
"structure_string": "Li4 Fe3 O2 F6\n1.0\n-5.034655 0.007208 0.012705\n0.949704 5.237709 -0.027736\n-0.111745 -1.747446 -5.551726\nLi Fe O F\n4 3 2 6\ndirect\n0.262627 0.972841 0.864224 Li\n0.758991 -0.002350 0.633848 Li\n0.241011 0.002350 0.366152 Li\n0.737375 0.027159 0.135777 Li\n0.499172 0.496436 0.784706 Fe\n0.500831 0.503564 0.215295 Fe\n0.000000 0.500000 0.000000 Fe\n0.641477 0.243626 0.933519 O\n0.358526 0.756375 0.066482 O\n0.132996 0.206678 0.684990 F\n0.875599 0.766002 0.820690 F\n0.597508 0.253251 0.435430 F\n0.402494 0.746749 0.564570 F\n0.124404 0.233998 0.179310 F\n0.867006 0.793322 0.315010 F\n",
"nsites": 15,
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"elements": [
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],
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"formula_full": "Li4 Fe3 O2 F6",
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},
{
"id": "jvasp-89763",
"created_at": "2022-09-04T14:35:40.900985Z",
"updated_at": "2022-09-04T14:35:40.901006Z",
"structure_string": "Tl2 H12 N6 O24\n1.0\n5.995813 3.461684 3.454446\n-5.995813 3.461684 3.454446\n-0.000000 -6.923369 3.454446\nTl H N O\n2 12 6 24\ndirect\n0.754858 0.754858 0.754859 Tl\n0.245143 0.245143 0.245143 Tl\n0.638800 0.325737 0.373989 H\n0.373988 0.638800 0.325738 H\n0.325737 0.373988 0.638801 H\n0.361201 0.674264 0.626014 H\n0.626013 0.361201 0.674265 H\n0.674264 0.626013 0.361202 H\n0.155830 0.590519 0.302974 H\n0.302973 0.155830 0.590520 H\n0.409482 0.697027 0.844172 H\n0.844171 0.409482 0.697028 H\n0.697027 0.844171 0.409482 H\n0.590519 0.302973 0.155831 H\n0.337738 0.894398 0.132446 N\n0.894398 0.132445 0.337739 N\n0.132445 0.337738 0.894399 N\n0.662262 0.105602 0.867556 N\n0.867556 0.662263 0.105603 N\n0.105602 0.867555 0.662263 N\n0.700211 0.651577 0.063551 O\n0.352448 0.271803 0.557765 O\n0.442237 0.647552 0.728199 O\n0.728198 0.442237 0.647553 O\n0.647552 0.728198 0.442238 O\n0.936451 0.299790 0.348424 O\n0.348424 0.936451 0.299791 O\n0.299790 0.348424 0.936452 O\n0.063550 0.700211 0.651578 O\n0.651577 0.063550 0.700212 O\n0.005634 0.035142 0.292749 O\n0.632048 0.250775 0.944374 O\n0.035142 0.292748 0.005634 O\n0.994367 0.964859 0.707254 O\n0.707252 0.994367 0.964860 O\n0.964859 0.707252 0.994368 O\n0.749226 0.055628 0.367953 O\n0.367953 0.749226 0.055629 O\n0.055628 0.367953 0.749226 O\n0.250775 0.944373 0.632049 O\n0.271803 0.557764 0.352449 O\n0.944373 0.632048 0.250776 O\n0.292748 0.005634 0.035142 O\n0.557764 0.352448 0.271804 O\n",
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],
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"formula_full": "Tl2 H12 N6 O24",
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}
]
}