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"results": [
{
"id": "jvasp-116899",
"created_at": "2022-09-04T14:38:46.826562Z",
"updated_at": "2022-09-04T14:38:46.826590Z",
"structure_string": "Li4 Fe2 B4 O12\n1.0\n7.688973 0.000000 0.000000\n-0.000000 4.692435 2.539107\n-0.000000 0.062991 5.788025\nLi Fe B O\n4 2 4 12\ndirect\n0.435970 0.608195 0.199274 Li\n0.935970 0.391806 0.300726 Li\n0.064030 0.608195 0.699274 Li\n0.564030 0.391806 0.800725 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.258446 0.120674 0.131590 B\n0.758445 0.879327 0.368409 B\n0.241554 0.120674 0.631590 B\n0.741554 0.879327 0.868409 B\n0.265219 0.877251 0.604705 O\n0.765219 0.122750 0.895294 O\n0.081150 0.224597 0.653920 O\n0.395053 0.273151 0.586264 O\n0.604947 0.726850 0.413735 O\n0.104947 0.273151 0.086264 O\n0.234781 0.877251 0.104705 O\n0.734781 0.122750 0.395294 O\n0.418850 0.224597 0.153920 O\n0.581150 0.775404 0.846079 O\n0.918850 0.775404 0.346079 O\n0.895053 0.726850 0.913735 O\n",
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{
"id": "jvasp-113188",
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"updated_at": "2022-09-04T14:38:46.864014Z",
"structure_string": "Ba2 Cu2 Si4 O12\n1.0\n6.263687 -0.052414 -4.057232\n-1.879011 5.975437 -4.057232\n0.038801 0.052414 7.462802\nBa Cu Si O\n2 2 4 12\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500001 Ba\n0.125838 0.125838 0.000000 Cu\n0.874163 0.874163 0.000002 Cu\n0.726586 0.273415 0.000001 Si\n0.273414 0.273414 0.546830 Si\n0.273415 0.726586 0.000001 Si\n0.726586 0.726586 0.453171 Si\n0.935180 0.935180 0.615610 O\n0.319569 0.319569 0.384391 O\n0.064821 0.680431 0.000001 O\n0.766093 0.500001 0.266094 O\n0.500000 0.766093 0.266094 O\n0.680431 0.064821 0.000001 O\n0.233907 0.500000 0.733907 O\n0.064821 0.064821 0.384391 O\n0.935180 0.319570 0.000001 O\n0.500000 0.233907 0.733907 O\n0.319570 0.935180 0.000001 O\n0.680431 0.680431 0.615610 O\n",
"nsites": 20,
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"volume": 281.26528512761934,
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"formula_full": "Ba2 Cu2 Si4 O12",
"formula_reduced": "BaCu(SiO3)2",
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"spacegroup": 139
},
{
"id": "jvasp-113192",
"created_at": "2022-09-04T14:38:46.877920Z",
"updated_at": "2022-09-04T14:38:46.877944Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.572066 -0.017523 8.482943\n2.523825 4.967750 8.482943\n-0.028658 -0.017523 10.149258\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282652 0.282652 0.282652 Ba\n0.131081 0.131081 0.131080 Ba\n0.717348 0.717349 0.717347 Ba\n0.868920 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414049 0.414049 0.414048 Mn\n0.585952 0.585952 0.585950 Mn\n0.500000 0.500001 0.499999 Mn\n0.311238 0.776835 0.776833 O\n0.605807 0.605807 0.163399 O\n0.605807 0.163401 0.605806 O\n0.394193 0.394194 0.836599 O\n0.394194 0.836600 0.394192 O\n0.223166 0.223167 0.688762 O\n0.836600 0.394194 0.394192 O\n0.776834 0.311238 0.776833 O\n0.163401 0.605807 0.605806 O\n0.776835 0.776835 0.311236 O\n0.223167 0.688763 0.223165 O\n0.688763 0.223167 0.223165 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.07065845321162209,
"volume": 283.0517665041434,
"volume_molar": 8.522887901273025,
"formula_full": "Ba4 Ce1 Mn3 O12",
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"formula_anonymous": "AB3C4D12",
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},
{
"id": "jvasp-113136",
"created_at": "2022-09-04T14:38:46.884867Z",
"updated_at": "2022-09-04T14:38:46.884890Z",
"structure_string": "Dy1 Mg2 Ti3 S8\n1.0\n6.413138 0.008256 3.992142\n2.217959 6.017664 3.991164\n0.007779 0.006103 7.553837\nDy Mg Ti S\n1 2 3 8\ndirect\n0.499995 0.499997 0.499990 Dy\n0.871763 0.871750 0.871764 Mg\n0.128244 0.128253 0.128251 Mg\n0.500018 0.500013 0.999968 Ti\n0.999975 0.500009 0.500016 Ti\n0.500011 0.999975 0.500016 Ti\n0.740755 0.740760 0.740759 S\n0.245815 0.245837 0.728451 S\n0.245811 0.728448 0.245829 S\n0.728445 0.245808 0.245810 S\n0.754183 0.271549 0.754158 S\n0.271556 0.754185 0.754181 S\n0.259260 0.259250 0.259250 S\n0.754179 0.754157 0.271556 S\n",
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],
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"density": 3.4867845332451712,
"density_atomic": 0.048094861308980816,
"volume": 291.09138937023533,
"volume_molar": 12.521380862939465,
"formula_full": "Dy1 Mg2 Ti3 S8",
"formula_reduced": "DyMg2Ti3S8",
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"spacegroup": 166
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{
"id": "jvasp-111141",
"created_at": "2022-09-04T14:38:46.906058Z",
"updated_at": "2022-09-04T14:38:46.906078Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n4.749770 -0.064986 -3.829413\n-1.126423 4.614728 -3.829413\n0.051754 0.064986 6.100987\nTi Zn Bi O\n1 1 2 6\ndirect\n0.802033 0.802032 0.000001 Ti\n0.270124 0.270124 0.000000 Zn\n0.003579 0.503580 0.500001 Bi\n0.503579 0.003579 0.500000 Bi\n0.072601 0.072601 0.000000 O\n0.615599 0.615599 0.000001 O\n0.611546 0.110191 -0.000000 O\n0.611546 0.611546 0.501355 O\n0.110192 0.611546 0.000001 O\n0.110192 0.110192 0.498646 O\n",
"nsites": 10,
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"elements": [
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"Zn",
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],
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"density": 7.677043298358215,
"density_atomic": 0.07370820833352684,
"volume": 135.67010006199553,
"volume_molar": 8.170244394966218,
"formula_full": "Ti1 Zn1 Bi2 O6",
"formula_reduced": "TiZn(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.021370833333333,
"spacegroup": 107
},
{
"id": "jvasp-102782",
"created_at": "2022-09-04T14:38:46.946451Z",
"updated_at": "2022-09-04T14:38:46.946482Z",
"structure_string": "Ce1 Cu1 Si2 Ni1\n1.0\n3.784155 -0.009091 -4.156086\n-0.573553 3.740447 -4.156086\n0.007822 0.009091 5.620749\nCe Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Cu\n0.624302 0.624303 -0.000001 Si\n0.375697 0.375698 -0.000000 Si\n0.749999 0.250000 0.499999 Ni\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.06264428692152006,
"volume": 79.81573812571183,
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"formula_full": "Ce1 Cu1 Si2 Ni1",
"formula_reduced": "CeCuSi2Ni",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-120587",
"created_at": "2022-09-04T14:38:46.903561Z",
"updated_at": "2022-09-04T14:38:46.903586Z",
"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.932034 0.014927 0.447827\n-2.605264 4.187813 0.447827\n-0.012315 -0.022245 9.514218\nLi Fe Co O\n3 5 2 12\ndirect\n0.673024 0.841862 0.744135 Li\n0.158139 0.326977 0.255866 Li\n0.076750 0.923250 0.500000 Li\n0.923478 0.076522 0.000000 Fe\n-0.005582 0.518292 0.736367 Fe\n0.481708 0.005583 0.263633 Fe\n0.582504 0.417496 0.000000 Fe\n0.423013 0.576988 0.500000 Fe\n0.746754 0.253246 0.500000 Co\n0.249440 0.750560 0.000000 Co\n0.035611 0.229886 0.614744 O\n0.394430 0.860254 0.613098 O\n0.222403 0.046717 0.113192 O\n0.537423 0.714630 0.107919 O\n0.770114 0.964389 0.385256 O\n0.874850 0.362313 0.107207 O\n0.953283 0.777598 0.886809 O\n0.705571 0.536125 0.614880 O\n0.637687 0.125151 0.892794 O\n0.285370 0.462578 0.892082 O\n0.463876 0.294429 0.385121 O\n0.139746 0.605570 0.386902 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-O",
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"density_atomic": 0.11168708743003007,
"volume": 196.97890334710894,
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"formula_full": "Li3 Fe5 Co2 O12",
"formula_reduced": "Li3Fe5(CoO6)2",
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},
{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.1125049083698263,
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"formula_full": "H12 Pb1 C8 O4",
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"spacegroup": 2
},
{
"id": "jvasp-117252",
"created_at": "2022-09-04T14:38:46.922035Z",
"updated_at": "2022-09-04T14:38:46.922070Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.724759 0.029874 -0.021936\n2.831819 4.714080 -1.662303\n0.039490 -0.002534 9.915199\nLi Ti Fe O\n4 2 6 16\ndirect\n0.314744 0.370402 0.561739 Li\n0.814860 0.370430 0.061746 Li\n0.185172 0.629599 0.938258 Li\n0.685231 0.629567 0.438256 Li\n0.749903 0.500037 0.749989 Ti\n0.250123 0.499962 0.250002 Ti\n0.500012 0.000001 0.000002 Fe\n0.250049 0.999991 0.249998 Fe\n0.749944 0.000019 0.750005 Fe\n0.750086 0.999962 0.250002 Fe\n0.249911 0.000034 0.750002 Fe\n-0.000020 -0.000006 0.499998 Fe\n0.113458 0.231962 0.628815 O\n0.345520 0.768014 0.371170 O\n0.845478 0.767996 0.871146 O\n0.886526 0.768009 0.371174 O\n0.386410 0.768115 0.871200 O\n0.613618 0.231895 0.128807 O\n0.154541 0.232003 0.128855 O\n0.604372 0.791431 0.131911 O\n0.384071 0.231920 0.358324 O\n0.883914 0.231998 0.858330 O\n0.895741 0.208561 0.368092 O\n0.395625 0.208573 0.868097 O\n0.615923 0.768083 0.641677 O\n0.104251 0.791438 0.631904 O\n0.654455 0.231996 0.628834 O\n0.116086 0.768008 0.141670 O\n",
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],
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"formula_full": "Li4 Ti2 Fe6 O16",
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},
{
"id": "jvasp-120588",
"created_at": "2022-09-04T14:38:46.943309Z",
"updated_at": "2022-09-04T14:38:46.943340Z",
"structure_string": "Li4 Co2 B2 O8\n1.0\n4.994998 0.001243 0.000003\n0.157786 4.992506 -0.000003\n0.000002 -0.000002 6.010081\nLi Co B O\n4 2 2 8\ndirect\n0.325182 0.674820 0.500001 Li\n0.674820 0.325181 -0.000001 Li\n0.191181 0.191182 0.750000 Li\n0.808819 0.808818 0.250000 Li\n0.818017 0.818017 0.750000 Co\n0.181984 0.181984 0.250000 Co\n0.316906 0.683095 0.000000 B\n0.683095 0.316905 0.500000 B\n0.204649 0.806898 0.206029 O\n0.193104 0.795352 0.793971 O\n0.795351 0.193103 0.706028 O\n0.806897 0.204649 0.293971 O\n0.279652 0.387175 0.006894 O\n0.612825 0.720349 0.993106 O\n0.387175 0.279651 0.493106 O\n0.720349 0.612825 0.506894 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.10675522960826775,
"volume": 149.87556168171892,
"volume_molar": 5.641073305821085,
"formula_full": "Li4 Co2 B2 O8",
"formula_reduced": "Li2CoBO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 20
},
{
"id": "jvasp-116929",
"created_at": "2022-09-04T14:38:47.523765Z",
"updated_at": "2022-09-04T14:38:47.523774Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.825360 -0.092931 0.044396\n-1.247546 4.728656 -0.997175\n-0.201987 -0.115739 12.457146\nLi Mn Co O\n6 2 2 10\ndirect\n0.298560 0.597071 0.097782 Li\n0.900963 0.801781 0.296908 Li\n0.500855 0.001894 0.510110 Li\n0.099757 0.200246 0.708624 Li\n0.707571 0.415063 0.885771 Li\n0.392372 0.784327 0.793992 Li\n0.001176 0.002967 0.990877 Mn\n0.200479 0.400649 0.401327 Mn\n0.799568 0.598593 0.604288 Co\n0.599620 0.199382 0.200979 Co\n0.747434 0.494814 0.738356 O\n0.636077 0.272072 0.057163 O\n0.238404 0.476217 0.253548 O\n0.837420 0.673797 0.448568 O\n0.430488 0.859674 0.644434 O\n0.054615 0.109624 0.865360 O\n0.967458 0.935767 0.150310 O\n0.561580 0.123552 0.349481 O\n0.159310 0.318724 0.543187 O\n0.366269 0.733795 0.958936 O\n",
"nsites": 20,
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],
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"density": 4.3294059425003235,
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"volume": 164.68919570563918,
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"formula_full": "Li6 Mn2 Co2 O10",
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},
{
"id": "jvasp-106639",
"created_at": "2022-09-04T14:38:48.650493Z",
"updated_at": "2022-09-04T14:38:48.650517Z",
"structure_string": "Ba2 Gd1 U1 O6\n1.0\n5.408504 -0.000000 3.122601\n1.802835 5.099187 3.122601\n-0.000000 -0.000000 6.245203\nBa Gd U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.499999 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 U\n0.756596 0.243403 0.243403 O\n0.243402 0.756597 0.756596 O\n0.243402 0.756597 0.243403 O\n0.756596 0.243403 0.756597 O\n0.243403 0.243403 0.756596 O\n0.756595 0.756597 0.243403 O\n",
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"volume": 172.23628670419586,
"volume_molar": 10.37231162512384,
"formula_full": "Ba2 Gd1 U1 O6",
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"spacegroup": 225
}
]
}