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{
"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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"structure_string": "Li3 F1\n1.0\n5.773581 -0.071723 -0.804196\n-2.372458 -4.080426 0.376523\n-1.593067 -1.393813 -2.157738\nLi F\n3 1\ndirect\n-0.030298 0.074994 0.709992 Li\n0.266765 0.721487 0.762143 Li\n0.624124 0.400182 0.854040 Li\n-0.003362 0.585285 0.149326 F\n",
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{
"id": "jvasp-115502",
"created_at": "2022-09-04T14:38:46.910961Z",
"updated_at": "2022-09-04T14:38:46.910979Z",
"structure_string": "B1 Sb1 O2\n1.0\n2.861141 0.000000 -0.000000\n0.000000 2.861141 0.000000\n-0.000000 0.000000 6.094322\nB Sb O\n1 1 2\ndirect\n0.500000 0.500000 0.594480 B\n0.000000 0.000000 0.131963 Sb\n0.000000 0.000000 0.483629 O\n0.500000 0.500000 0.799927 O\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.08017815766279619,
"volume": 49.88889887970146,
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"formula_full": "B1 Sb1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-115742",
"created_at": "2022-09-04T14:38:46.909882Z",
"updated_at": "2022-09-04T14:38:46.909910Z",
"structure_string": "Co1 C1 O1\n1.0\n5.291772 0.000000 0.000000\n0.000000 5.291772 0.000000\n0.000000 0.000000 9.313520\nCo C O\n1 1 1\ndirect\n0.000000 0.000000 0.824179 Co\n0.000000 0.000000 0.140771 C\n0.000000 0.000000 -0.015990 O\n",
"nsites": 3,
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"elements": [
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"volume": 260.805111914019,
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{
"id": "jvasp-117793",
"created_at": "2022-09-04T14:38:46.908498Z",
"updated_at": "2022-09-04T14:38:46.908529Z",
"structure_string": "I1 Br1\n1.0\n4.329666 0.000000 0.000000\n0.000000 4.329666 -0.000000\n0.000000 -0.000000 4.119789\nI Br\n1 1\ndirect\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.000000 Br\n",
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"density": 4.446657248511769,
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"volume": 77.229596199192,
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"spacegroup": 123
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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",
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],
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"formula_full": "H12 Pb1 C8 O4",
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"spacegroup": 2
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{
"id": "jvasp-114011",
"created_at": "2022-09-04T14:38:46.907290Z",
"updated_at": "2022-09-04T14:38:46.907313Z",
"structure_string": "B2 O1\n1.0\n4.501941 0.596131 0.367119\n0.954510 -2.151318 -0.133329\n-1.711508 -3.059223 -3.178257\nB O\n2 1\ndirect\n0.489521 0.645874 0.065685 B\n-0.008920 0.801096 0.662926 B\n0.067359 -0.009167 0.941770 O\n",
"nsites": 3,
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"volume": 28.466254674689594,
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"formula_full": "B2 O1",
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"formula_anonymous": "AB2",
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"spacegroup": 8
},
{
"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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"volume": 135.67010006199553,
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"formula_full": "Ti1 Zn1 Bi2 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-115601",
"created_at": "2022-09-04T14:38:46.904200Z",
"updated_at": "2022-09-04T14:38:46.904227Z",
"structure_string": "Ba1 O1\n1.0\n5.291772 0.000000 0.000000\n0.000000 5.291772 0.000000\n0.000000 0.000000 7.408481\nBa O\n1 1\ndirect\n0.000000 0.000000 0.840871 Ba\n0.000000 0.000000 0.159129 O\n",
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{
"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",
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{
"id": "jvasp-115499",
"created_at": "2022-09-04T14:38:46.900371Z",
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"structure_string": "B2 S2 O2\n1.0\n3.395359 0.000000 0.000000\n0.000000 3.395359 -0.000000\n0.000000 0.000000 4.963023\nB S O\n2 2 2\ndirect\n0.500000 0.000000 0.890276 B\n0.000000 0.500000 0.109723 B\n0.000000 0.500000 0.491410 S\n0.500000 0.000000 0.508590 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:46.899771Z",
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"structure_string": "Li1 As1 O1\n1.0\n4.086020 0.000000 0.000000\n-2.043010 3.538597 -0.000000\n0.000000 0.000000 2.854699\nLi As O\n1 1 1\ndirect\n0.333334 0.666667 0.000000 Li\n0.000000 0.000000 0.000000 As\n0.666667 0.333334 0.000000 O\n",
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}