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{
"id": "jvasp-112197",
"created_at": "2022-09-04T14:38:45.512459Z",
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"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855065 0.026831 -0.233346\n-0.563846 4.323288 -0.553964\n-0.226463 -0.071559 15.040204\nCd H C O\n1 16 10 4\ndirect\n0.506414 0.008784 0.145015 Cd\n0.529357 0.827894 0.523873 H\n0.238590 0.598481 0.918747 H\n0.834315 0.613846 0.963384 H\n0.952834 0.477051 0.761463 H\n0.534771 0.490374 0.799233 H\n0.670124 0.373500 0.600664 H\n0.246901 0.363571 0.636656 H\n0.392787 0.269140 0.438254 H\n0.962600 0.226816 0.471296 H\n0.037346 0.034409 0.850946 H\n0.628435 0.068123 0.892833 H\n0.778521 0.930849 0.687613 H\n0.360031 0.935448 0.726128 H\n0.302625 0.719889 0.360049 H\n0.878281 0.671870 0.394082 H\n0.107121 0.808314 0.560706 H\n0.161929 0.337283 0.026563 C\n0.022039 0.455096 0.942643 C\n0.851676 0.200854 0.867919 C\n0.730483 0.332512 0.783094 C\n0.579290 0.084290 0.704670 C\n0.186911 0.100964 0.456862 C\n0.318797 0.969253 0.540703 C\n0.082299 0.846372 0.376965 C\n0.928528 0.950640 0.292356 C\n0.453692 0.217403 0.620498 C\n0.429664 0.485401 0.075468 O\n0.994895 0.814521 0.215148 O\n0.715177 0.151035 0.296648 O\n0.023975 0.078375 0.046166 O\n",
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{
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"structure_string": "Fe1 H1 O2\n1.0\n2.897493 -0.000004 0.000096\n-1.448751 2.509290 -0.000189\n0.000125 -0.000248 4.447154\nFe H O\n1 1 2\ndirect\n0.999959 0.000024 0.995814 Fe\n0.666624 0.333238 0.539855 H\n0.333293 0.666731 0.192544 O\n0.666626 0.333310 0.761648 O\n",
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{
"id": "jvasp-118597",
"created_at": "2022-09-04T14:38:51.555354Z",
"updated_at": "2022-09-04T14:38:51.555375Z",
"structure_string": "Li2 Al1 O3\n1.0\n4.642582 -1.947387 -0.519719\n4.642582 1.947387 -0.519719\n-0.530462 0.000000 2.742020\nLi Al O\n2 1 3\ndirect\n0.813976 0.813976 0.813756 Li\n0.186025 0.186025 0.186244 Li\n0.500000 0.500000 0.500000 Al\n0.644576 0.644576 0.144262 O\n1.000000 1.000000 0.499999 O\n0.355424 0.355424 0.855738 O\n",
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"formula_full": "Li2 Al1 O3",
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"spacegroup": 71
},
{
"id": "jvasp-87063",
"created_at": "2022-09-04T14:36:05.774740Z",
"updated_at": "2022-09-04T14:36:05.774768Z",
"structure_string": "Li4 O4\n1.0\n3.126962 -0.000000 0.000000\n-1.563481 2.708029 -0.000000\n0.000000 0.000000 7.638627\nLi O\n4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.648265 O\n0.666667 0.333333 0.148265 O\n0.666667 0.333333 0.351735 O\n0.333333 0.666667 0.851736 O\n",
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"volume": 64.68315843125364,
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},
{
"id": "jvasp-86322",
"created_at": "2022-09-04T14:35:42.415955Z",
"updated_at": "2022-09-04T14:35:42.415981Z",
"structure_string": "Li4 O4\n1.0\n3.126962 -0.000000 0.000000\n-1.563481 2.708029 -0.000000\n0.000000 0.000000 7.638627\nLi O\n4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.648265 O\n0.666667 0.333333 0.148265 O\n0.666667 0.333333 0.351735 O\n0.333333 0.666667 0.851736 O\n",
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},
{
"id": "jvasp-122006",
"created_at": "2022-09-04T14:38:54.350610Z",
"updated_at": "2022-09-04T14:38:54.350635Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n5.417425 -0.019368 1.573325\n2.462750 4.825321 1.573325\n0.043035 0.026246 4.957196\nLi Mn Co O\n5 1 2 8\ndirect\n0.746570 0.746570 0.502219 Li\n0.268151 0.731849 0.499999 Li\n0.731849 0.268151 0.499999 Li\n0.253430 0.253430 0.497780 Li\n0.500000 0.500000 -0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.638913 0.638913 0.221655 O\n0.113349 0.638792 0.227930 O\n0.638792 0.113348 0.227931 O\n0.129614 0.129614 0.220618 O\n0.870386 0.870386 0.779381 O\n0.361208 0.886652 0.772068 O\n0.886651 0.361208 0.772068 O\n0.361087 0.361087 0.778344 O\n",
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"density": 4.306344886254274,
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"volume": 129.37155944503647,
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"formula_full": "Li5 Mn1 Co2 O8",
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{
"id": "jvasp-116928",
"created_at": "2022-09-04T14:38:45.353868Z",
"updated_at": "2022-09-04T14:38:45.353900Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.827626 0.050177 -0.005843\n-0.099288 5.717102 -0.070557\n0.015421 0.034874 8.002035\nLi Co O\n5 3 8\ndirect\n0.999706 0.240288 0.767762 Li\n0.500000 0.500000 0.000000 Li\n0.500001 -0.000000 0.500000 Li\n0.000295 0.759712 0.232238 Li\n0.500001 0.000000 0.000000 Li\n-0.000090 0.755063 0.756458 Co\n0.000089 0.244936 0.243541 Co\n0.500000 0.500000 0.500000 Co\n0.500066 0.523156 0.737757 O\n-0.000000 0.747880 0.981908 O\n0.000127 0.274929 0.488912 O\n0.500224 0.024865 0.253857 O\n0.499777 0.975135 0.746143 O\n-0.000001 0.252119 0.018091 O\n-0.000128 0.725070 0.511087 O\n0.499935 0.476844 0.262243 O\n",
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{
"id": "jvasp-23973",
"created_at": "2022-09-04T14:37:39.854786Z",
"updated_at": "2022-09-04T14:37:39.854805Z",
"structure_string": "H16 O4 F8\n1.0\n0.000000 3.381931 0.024882\n6.022140 0.000000 0.000000\n0.000000 -1.418091 -11.130511\nH O F\n16 4 8\ndirect\n0.176995 0.911894 0.308246 H\n0.444238 0.864616 0.120435 H\n0.555762 0.364616 0.379565 H\n0.444238 0.635384 0.620435 H\n0.243449 0.689940 0.950829 H\n0.756551 0.189940 0.549171 H\n0.756551 0.310060 0.049171 H\n0.243449 0.810060 0.450829 H\n0.555763 0.135384 0.879565 H\n0.103016 0.302430 0.653428 H\n0.103016 0.197570 0.153428 H\n0.896984 0.697570 0.346572 H\n0.176995 0.588106 0.808246 H\n0.823005 0.088106 0.691754 H\n0.823005 0.411894 0.191754 H\n0.896984 0.802430 0.846572 H\n0.045054 0.658754 0.876414 O\n0.954946 0.158754 0.623586 O\n0.045054 0.841246 0.376414 O\n0.954946 0.341246 0.123587 O\n0.451013 0.239641 0.941963 F\n0.326910 0.002412 0.199839 F\n0.673090 0.502412 0.300161 F\n0.673090 -0.002412 0.800161 F\n0.326910 0.497588 0.699839 F\n0.548987 0.760359 0.058037 F\n0.451013 0.260359 0.441963 F\n0.548987 0.739641 0.558037 F\n",
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{
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"created_at": "2022-09-04T14:36:59.997461Z",
"updated_at": "2022-09-04T14:36:59.997477Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.219873 -2.436344 -0.006364\n-4.217872 2.432878 -0.003182\n1.395631 0.805767 -9.448169\nLi Si Ni O\n7 2 3 12\ndirect\n0.673448 0.666668 0.996837 Li\n0.916665 0.666668 0.750000 Li\n0.835128 0.342764 0.502816 Li\n0.322108 0.342764 0.997184 Li\n0.159882 0.666668 0.503162 Li\n0.511223 0.990572 0.502816 Li\n0.998202 0.990573 0.997183 Li\n0.583388 0.333222 0.750000 Si\n0.249943 0.000112 0.750000 Si\n0.751375 -0.002751 0.250000 Ni\n0.081957 0.336085 0.250000 Ni\n0.416666 0.666667 0.250000 Ni\n0.252868 0.295519 0.644390 O\n0.795245 0.666668 0.370448 O\n0.712025 0.338357 0.138164 O\n0.951609 0.295520 0.855610 O\n0.511365 0.666668 0.644576 O\n0.881721 0.037815 0.644390 O\n0.449617 0.338357 0.361835 O\n0.321965 0.666668 0.855423 O\n0.038086 0.666667 0.129552 O\n0.580463 0.037815 0.855610 O\n0.383715 -0.005023 0.138164 O\n0.121307 -0.005023 0.361836 O\n",
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"formula_full": "Li7 Si2 Ni3 O12",
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{
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"structure_string": "Al2 B2 O6\n1.0\n4.071235 -0.002963 3.380454\n1.585241 3.749929 3.380454\n-0.004473 -0.002963 5.291730\nAl B O\n2 2 6\ndirect\n0.499999 0.500001 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.749999 0.750001 0.749999 B\n0.250000 0.250000 0.250000 B\n0.749999 0.057744 0.442257 O\n0.442257 0.750000 0.057742 O\n0.942256 0.557744 0.249999 O\n0.250000 0.942258 0.557741 O\n0.557742 0.250001 0.942256 O\n0.057743 0.442258 0.749999 O\n",
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{
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"created_at": "2022-09-04T14:38:39.663345Z",
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"structure_string": "Fe4 H8 O8\n1.0\n3.128321 0.000204 -0.526812\n1.543744 5.385102 -0.381308\n0.006766 0.124008 9.600389\nFe H O\n4 8 8\ndirect\n0.435188 0.491504 0.505152 Fe\n0.171296 0.258497 0.744851 Fe\n0.935333 -0.008673 0.005144 Fe\n0.671151 0.758674 0.244858 Fe\n0.238480 0.406896 0.027084 H\n0.479400 0.676589 0.778991 H\n0.979081 0.176871 0.278854 H\n0.738291 0.907065 0.527098 H\n0.868173 0.842928 0.722901 H\n0.127065 0.073407 0.471009 H\n0.367979 0.343105 0.222915 H\n0.627374 0.573131 0.971143 H\n0.533368 0.517830 0.728239 O\n0.317132 0.498574 0.276606 O\n0.073114 0.232167 0.521762 O\n0.817256 -0.001595 0.776588 O\n0.573255 0.732014 0.021771 O\n0.033224 0.017989 0.228228 O\n0.789226 0.751592 0.473413 O\n0.289351 0.251428 0.973395 O\n",
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{
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"created_at": "2022-09-04T14:38:06.845626Z",
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"structure_string": "Ni1 H2 O2\n1.0\n3.367314 -0.000379 0.000124\n-1.683985 2.916749 0.000000\n0.000125 0.000072 4.118972\nNi H O\n1 2 2\ndirect\n0.999957 0.999979 0.979906 Ni\n0.666725 0.333364 0.028936 H\n0.333365 0.666682 0.438221 H\n0.666585 0.333292 0.787873 O\n0.333368 0.666684 0.198795 O\n",
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}
]
}