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{
"id": "jvasp-50177",
"created_at": "2022-09-04T14:37:10.862981Z",
"updated_at": "2022-09-04T14:37:10.862993Z",
"structure_string": "Li2 Nb1 O1 F5\n1.0\n4.972771 -0.003652 0.013700\n-2.489548 4.312091 -0.027440\n0.012649 -0.021952 4.599575\nLi Nb O F\n2 1 1 5\ndirect\n0.319305 0.653021 0.491914 Li\n0.680700 0.333716 0.491907 Li\n-0.000002 0.974882 0.980215 Nb\n0.999999 0.685329 0.751264 O\n-0.000001 0.324373 0.257994 F\n0.326498 0.331778 0.756366 F\n0.325618 0.008620 0.256998 F\n0.674384 0.683007 0.256991 F\n0.673488 0.005276 0.756357 F\n",
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{
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"structure_string": "Co1 H2 O2\n1.0\n3.402697 -0.000000 0.000000\n-1.701349 2.946822 0.000000\n-0.000000 -0.000000 4.196252\nCo H O\n1 2 2\ndirect\n0.666667 0.333333 0.972389 Co\n0.333333 0.666666 0.024253 H\n0.000000 0.000000 0.440378 H\n0.333333 0.666666 0.786141 O\n0.000000 0.000000 0.207039 O\n",
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{
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"created_at": "2022-09-04T14:38:46.801319Z",
"updated_at": "2022-09-04T14:38:46.801344Z",
"structure_string": "Li1 Zn1 P1\n1.0\n0.000000 2.859760 2.859760\n2.859760 -0.000000 2.859760\n2.859760 2.859760 0.000000\nLi Zn P\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 P\n",
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"volume": 46.77553436438835,
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"formula_full": "Li1 Zn1 P1",
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{
"id": "jvasp-44713",
"created_at": "2022-09-04T14:38:07.131549Z",
"updated_at": "2022-09-04T14:38:07.131579Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n0.000000 4.704613 -0.002980\n5.953619 0.000000 0.000000\n0.000000 -0.029162 -10.169849\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.516372 0.250000 0.226101 Mn\n0.483628 0.750000 0.773899 Mn\n0.983610 0.250000 0.723067 Fe\n0.016390 0.750000 0.276933 Fe\n0.077963 0.250000 0.414955 P\n0.411478 0.250000 0.899202 P\n0.588522 0.750000 0.100798 P\n0.922037 0.750000 0.585045 P\n0.214275 0.457928 0.342665 O\n0.246596 0.750000 0.587841 O\n0.261842 0.750000 0.104934 O\n0.267104 0.044260 0.828894 O\n0.267104 0.455741 0.828894 O\n0.295401 0.250000 0.041779 O\n0.704599 0.750000 0.958222 O\n0.785725 0.957928 0.657335 O\n0.732896 0.955741 0.171106 O\n0.738158 0.250000 0.895066 O\n0.753403 0.250000 0.412159 O\n0.785725 0.542072 0.657335 O\n0.214275 0.042072 0.342665 O\n0.791249 0.750000 0.443899 O\n0.732896 0.544260 0.171106 O\n0.208751 0.250000 0.556101 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.09829644127328455,
"volume": 284.852631868474,
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"formula_full": "Li4 Mn2 Fe2 P4 O16",
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{
"id": "jvasp-17901",
"created_at": "2022-09-04T14:36:53.109047Z",
"updated_at": "2022-09-04T14:36:53.109072Z",
"structure_string": "Se2 Cl2 O5\n1.0\n3.639838 -0.000000 -0.588558\n-0.095169 3.638594 -0.588558\n-0.152333 -0.156369 10.607190\nSe Cl O\n2 2 5\ndirect\n0.087565 0.087565 0.175128 Se\n0.912436 0.912434 0.824871 Se\n0.208011 0.208011 0.416021 Cl\n0.791989 0.791988 0.583978 Cl\n0.399965 0.899964 0.799928 O\n0.899966 0.399964 0.799928 O\n0.600036 0.100035 0.200071 O\n0.100035 0.600035 0.200071 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"density": 3.667911785778691,
"density_atomic": 0.06437283806313021,
"volume": 139.81052056728853,
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"formula_full": "Se2 Cl2 O5",
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"spacegroup": 139
},
{
"id": "jvasp-30641",
"created_at": "2022-09-04T14:37:29.391347Z",
"updated_at": "2022-09-04T14:37:29.391365Z",
"structure_string": "Se2 Cl2 O5\n1.0\n3.639838 -0.000000 -0.588558\n-0.095169 3.638593 -0.588558\n-0.152318 -0.156354 10.607281\nSe Cl O\n2 2 5\ndirect\n0.087564 0.087564 0.175127 Se\n0.912436 0.912436 0.824873 Se\n0.208006 0.208007 0.416012 Cl\n0.791993 0.791993 0.583987 Cl\n0.399966 0.899967 0.799932 O\n0.899967 0.399967 0.799932 O\n0.600034 0.100033 0.200068 O\n0.100033 0.600033 0.200067 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 9,
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],
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"volume": 139.81175233926635,
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"formula_full": "Se2 Cl2 O5",
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"spacegroup": 139
},
{
"id": "jvasp-9850",
"created_at": "2022-09-04T14:38:08.974658Z",
"updated_at": "2022-09-04T14:38:08.974675Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n3.068118 0.017062 0.002914\n1.485812 8.519099 -0.020270\n1.523193 0.485039 8.605286\nCa Cr O\n4 4 8\ndirect\n0.380061 0.302839 0.937052 Ca\n0.595889 0.725368 0.083037 Ca\n0.791744 0.097480 0.319102 Ca\n0.184199 0.930726 0.700981 Ca\n0.817101 0.603167 0.762751 Cr\n0.567940 0.250820 0.613420 Cr\n0.408004 0.777383 0.406666 Cr\n0.158850 0.425032 0.257330 Cr\n0.567753 0.558084 0.306540 O\n0.824398 0.786604 0.564698 O\n0.151545 0.241598 0.455389 O\n0.408202 0.470121 0.713537 O\n0.195957 0.729182 0.879086 O\n0.022866 0.184820 0.769402 O\n0.780000 0.299011 0.140999 O\n0.953090 0.843381 0.250677 O\n",
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"density": 3.6676523066005573,
"density_atomic": 0.07120690644522717,
"volume": 224.6973053422466,
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"formula_full": "Ca4 Cr4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-40729",
"created_at": "2022-09-04T14:37:59.596479Z",
"updated_at": "2022-09-04T14:37:59.596505Z",
"structure_string": "Li3 Al2 Cr1 O6\n1.0\n2.475080 4.287669 0.014525\n-2.475080 4.287669 -0.014525\n-1.680056 0.000000 4.742360\nLi Al Cr O\n3 2 1 6\ndirect\n0.165795 0.165795 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.834205 0.834206 0.500000 Li\n0.333225 0.333225 -0.000000 Al\n0.666776 0.666776 -0.000000 Al\n0.000000 0.000000 0.000000 Cr\n0.270926 0.729075 0.779847 O\n0.417453 0.926717 0.219022 O\n0.073283 0.582548 0.219022 O\n0.926716 0.417453 0.780978 O\n0.582547 0.073284 0.780978 O\n0.729074 0.270926 0.220153 O\n",
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],
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"volume": 100.86418205650736,
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"formula_full": "Li3 Al2 Cr1 O6",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-117615",
"created_at": "2022-09-04T14:38:51.466825Z",
"updated_at": "2022-09-04T14:38:51.466837Z",
"structure_string": "Ba1 Zn1 O1\n1.0\n4.957773 0.000000 0.000000\n-2.478886 4.293557 -0.000000\n0.000000 0.000000 4.652542\nBa Zn O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333333 0.000000 Zn\n0.333333 0.666667 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density": 3.667532735844598,
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"volume": 99.03624673843075,
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},
{
"id": "jvasp-56323",
"created_at": "2022-09-04T14:37:07.571224Z",
"updated_at": "2022-09-04T14:37:07.571251Z",
"structure_string": "Ba2 N6 Cl2\n1.0\n0.000000 5.637489 0.012328\n4.507333 0.000000 0.000000\n0.000000 -1.616985 -7.658645\nBa N Cl\n2 6 2\ndirect\n0.681187 0.250000 0.762707 Ba\n0.318814 0.750000 0.237293 Ba\n0.358712 0.750000 0.621805 N\n0.054453 0.250000 0.357955 N\n0.151172 0.750000 0.632844 N\n0.945548 0.750000 0.642046 N\n0.848829 0.250000 0.367157 N\n0.641289 0.250000 0.378196 N\n0.235994 0.250000 0.945072 Cl\n0.764007 0.750000 0.054928 Cl\n",
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{
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"created_at": "2022-09-04T14:35:55.717402Z",
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"structure_string": "K2 Ge4 P6 O24\n1.0\n7.184576 0.015976 5.262822\n2.677393 6.667080 5.262822\n0.023575 0.015975 8.905889\nK Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.347192 0.347192 0.347192 Ge\n0.652807 0.652808 0.652808 Ge\n0.146740 0.146740 0.146740 Ge\n0.853260 0.853260 0.853260 Ge\n0.535072 0.965257 0.251955 P\n0.251954 0.535072 0.965258 P\n0.965257 0.251955 0.535072 P\n0.748045 0.464928 0.034742 P\n0.034742 0.748045 0.464928 P\n0.464927 0.034743 0.748045 P\n0.791491 0.475664 0.832921 O\n0.524336 0.167079 0.208509 O\n0.167078 0.208509 0.524336 O\n0.208509 0.524336 0.167079 O\n0.475664 0.832921 0.791491 O\n0.832921 0.791491 0.475664 O\n0.481846 0.182031 0.529681 O\n0.630112 0.015672 0.776998 O\n0.182031 0.529680 0.481847 O\n0.529680 0.481847 0.182031 O\n0.518153 0.817969 0.470319 O\n0.817969 0.470320 0.518153 O\n0.470319 0.518153 0.817969 O\n0.874737 0.104339 0.739191 O\n0.776998 0.630113 0.015672 O\n0.104339 0.739191 0.874738 O\n0.125262 0.895661 0.260809 O\n0.895661 0.260809 0.125262 O\n0.260808 0.125262 0.895661 O\n0.369887 0.984328 0.223002 O\n0.223002 0.369887 0.984328 O\n0.984328 0.223003 0.369887 O\n0.739191 0.874737 0.104339 O\n0.015672 0.776997 0.630113 O\n",
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{
"id": "jvasp-43034",
"created_at": "2022-09-04T14:37:27.052901Z",
"updated_at": "2022-09-04T14:37:27.052925Z",
"structure_string": "Li4 V2 O6\n1.0\n4.970403 -0.004048 0.058331\n-2.478753 4.316579 -0.024235\n-0.922404 -1.449541 4.752182\nLi V O\n4 2 6\ndirect\n0.500665 0.000474 0.999529 Li\n0.000593 0.500416 0.499488 Li\n0.158864 0.339518 0.996489 Li\n0.842409 0.661399 0.002456 Li\n0.337560 0.173037 0.499080 V\n0.663622 0.827787 0.499908 V\n0.724434 0.226604 0.731199 O\n0.276754 0.774231 0.267779 O\n0.430538 0.579852 0.731416 O\n0.926153 0.072479 0.273992 O\n0.570647 0.420978 0.267569 O\n0.075027 0.928352 0.724994 O\n",
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],
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"density_atomic": 0.11744191140854077,
"volume": 102.1781734993741,
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"formula_full": "Li4 V2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
}
]
}