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{
"id": "jvasp-54684",
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"updated_at": "2022-09-04T14:37:57.792320Z",
"structure_string": "Fe4 H4 O8\n1.0\n2.862817 0.000000 0.000000\n0.000000 4.357644 0.000000\n0.000000 0.000000 9.571833\nFe H O\n4 4 8\ndirect\n0.249999 0.287054 0.641368 Fe\n0.250002 0.712945 0.141368 Fe\n0.749999 0.212945 0.358632 Fe\n0.750002 0.787054 0.858632 Fe\n0.250023 0.676257 0.408079 H\n0.249977 0.323742 0.908079 H\n0.750024 0.823741 0.591921 H\n0.749978 0.176258 0.091921 H\n0.250001 0.959782 0.300794 O\n0.250000 0.040217 0.800794 O\n0.750001 0.540217 0.699206 O\n0.750000 0.459783 0.199206 O\n0.249996 0.458081 0.445765 O\n0.250004 0.541919 0.945765 O\n0.749997 0.041919 0.554234 O\n0.750005 0.958080 0.054234 O\n",
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{
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"structure_string": "Sr10 Sb6\n1.0\n4.771918 -8.265205 0.000000\n4.771918 8.265205 -0.000000\n-0.000000 0.000000 7.366246\nSr Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Sr\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Sr\n0.000000 0.253322 0.250000 Sr\n0.746678 0.000000 0.750000 Sr\n0.253322 0.253322 0.750000 Sr\n0.746678 0.746678 0.250000 Sr\n0.253322 0.000000 0.250000 Sr\n0.000000 0.746678 0.750000 Sr\n0.000000 0.610284 0.250000 Sb\n0.389716 0.000000 0.750000 Sb\n0.610284 0.610284 0.750000 Sb\n0.389716 0.389716 0.250000 Sb\n0.610284 0.000000 0.250000 Sb\n0.000000 0.389716 0.750000 Sb\n",
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{
"id": "jvasp-46865",
"created_at": "2022-09-04T14:38:01.941665Z",
"updated_at": "2022-09-04T14:38:01.941693Z",
"structure_string": "Li2 V4 F10\n1.0\n0.000000 4.105875 0.000698\n10.187794 0.000000 0.000000\n0.000000 -2.052205 -5.015267\nLi V F\n2 4 10\ndirect\n0.178095 0.750000 0.356352 Li\n0.821902 0.250000 0.643649 Li\n0.143693 0.435129 0.287401 V\n0.143693 0.064870 0.287401 V\n0.856305 0.935129 0.712599 V\n0.856305 0.564870 0.712599 V\n0.322999 0.945989 0.645981 F\n0.322999 0.554010 0.645981 F\n0.054443 0.882437 0.108766 F\n0.054443 0.617563 0.108766 F\n0.238511 0.250000 0.477236 F\n0.761487 0.750000 0.522764 F\n0.945554 0.117563 0.891234 F\n0.945554 0.382437 0.891234 F\n0.676999 0.054010 0.354019 F\n0.676999 0.445990 0.354019 F\n",
"nsites": 16,
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{
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"created_at": "2022-09-04T14:38:01.939550Z",
"updated_at": "2022-09-04T14:38:01.939558Z",
"structure_string": "Li4 Si2 Ni2 O8\n1.0\n5.145032 -0.005501 0.014010\n-0.311809 5.387909 -0.109227\n-0.007294 -0.149035 6.134405\nLi Si Ni O\n4 2 2 8\ndirect\n0.799584 0.828016 0.241386 Li\n0.312167 0.685130 0.487443 Li\n0.691003 0.319843 0.009995 Li\n0.200107 0.170488 0.756348 Li\n0.820586 0.824815 0.742331 Si\n0.179250 0.174911 0.255981 Si\n0.307023 0.662502 0.990666 Ni\n0.687456 0.332182 0.521320 Ni\n0.210371 0.870617 0.241753 O\n0.141311 0.806416 0.745560 O\n0.695012 0.684538 0.956187 O\n0.693079 0.700138 0.513697 O\n0.312786 0.304180 0.041418 O\n0.303450 0.309833 0.482379 O\n0.860018 0.202495 0.259314 O\n0.784000 0.126703 0.754223 O\n",
"nsites": 16,
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"volume": 169.9585424955244,
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"formula_full": "Li4 Si2 Ni2 O8",
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{
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"created_at": "2022-09-04T14:37:39.785551Z",
"updated_at": "2022-09-04T14:37:39.785574Z",
"structure_string": "Sr2 Th2 Br12\n1.0\n4.407422 0.000000 0.000000\n0.000000 9.247773 0.000000\n0.000000 0.000000 11.788183\nSr Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.738125 Sr\n0.500000 0.250000 0.261875 Sr\n0.000000 0.750000 0.265885 Th\n0.000000 0.250000 0.734114 Th\n0.500000 0.567022 0.363913 Br\n0.500000 0.432978 0.636087 Br\n0.500000 0.067022 0.636087 Br\n0.500000 0.932978 0.363913 Br\n0.500000 0.750000 0.091317 Br\n0.500000 0.250000 0.908683 Br\n0.000000 0.750000 0.547992 Br\n0.000000 0.250000 0.452007 Br\n0.000000 0.549050 0.848381 Br\n0.000000 0.450950 0.151619 Br\n0.000000 0.049050 0.151619 Br\n0.000000 0.950950 0.848381 Br\n",
"nsites": 16,
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"volume": 480.47264322956175,
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"formula_full": "Sr2 Th2 Br12",
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"spacegroup": 51
},
{
"id": "jvasp-9283",
"created_at": "2022-09-04T14:37:56.498193Z",
"updated_at": "2022-09-04T14:37:56.498219Z",
"structure_string": "Mg4 Co4 O8\n1.0\n2.906852 0.008778 -0.036488\n1.435095 7.494049 0.177252\n0.099443 0.793637 8.113562\nMg Co O\n4 4 8\ndirect\n0.643451 0.682577 0.976320 Mg\n0.340437 0.289220 0.043764 Mg\n0.550032 0.869193 0.262980 Mg\n0.433851 0.102607 0.757106 Mg\n0.771787 0.426288 0.715732 Co\n0.127271 0.714842 0.652184 Co\n0.856603 0.256958 0.367896 Co\n0.212091 0.545511 0.304349 Co\n0.764271 0.441309 0.165106 O\n0.872196 0.225636 0.593870 O\n0.111688 0.746162 0.426213 O\n0.219612 0.530489 0.854974 O\n0.887434 0.195315 0.906153 O\n0.562981 0.843299 0.755355 O\n0.096451 0.776483 0.113929 O\n0.420894 0.128500 0.264727 O\n",
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"density": 4.343529401090392,
"density_atomic": 0.09079495853776563,
"volume": 176.221238025511,
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"formula_full": "Mg4 Co4 O8",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-29531",
"created_at": "2022-09-04T14:37:57.192285Z",
"updated_at": "2022-09-04T14:37:57.192299Z",
"structure_string": "Ti4 Cl12\n1.0\n6.002759 0.000000 -0.000000\n-3.001380 5.198542 0.000000\n0.000000 0.000000 11.670843\nTi Cl\n4 12\ndirect\n0.000000 0.000000 0.750000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.250000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666494 0.675160 0.129856 Cl\n0.008667 0.333506 0.129856 Cl\n0.324840 0.333506 0.370143 Cl\n0.333506 0.008667 0.629856 Cl\n0.324840 -0.008667 0.129856 Cl\n0.333506 0.324839 0.870143 Cl\n0.675160 0.008667 0.870143 Cl\n-0.008667 0.666493 0.870143 Cl\n-0.008667 0.324839 0.629856 Cl\n0.666494 -0.008667 0.370143 Cl\n0.675160 0.666493 0.629856 Cl\n0.008667 0.675160 0.370143 Cl\n",
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},
{
"id": "jvasp-20269",
"created_at": "2022-09-04T14:37:55.812869Z",
"updated_at": "2022-09-04T14:37:55.812882Z",
"structure_string": "Ta10 Si6\n1.0\n5.925271 -0.000000 -2.850745\n-1.371538 5.764354 -2.850739\n-0.007571 -0.009573 7.567472\nTa Si\n10 6\ndirect\n0.184882 0.013382 0.698265 Ta\n0.013383 0.513382 0.698265 Ta\n0.684886 0.184884 0.698258 Ta\n0.986617 0.486618 0.301735 Ta\n0.513372 0.684884 0.698257 Ta\n0.815118 0.986618 0.301735 Ta\n0.486627 0.315116 0.301743 Ta\n0.315114 0.815116 0.301742 Ta\n0.500000 0.500000 -0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.630766 0.130767 0.999994 Si\n0.869227 0.630767 0.999994 Si\n0.130773 0.369233 0.000006 Si\n0.369233 0.869233 0.000006 Si\n0.750003 0.750000 0.500000 Si\n0.249997 0.250000 0.500000 Si\n",
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{
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"created_at": "2022-09-04T14:37:40.091846Z",
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"structure_string": "N16\n1.0\n6.842252 -0.016614 0.564274\n0.518291 6.822613 0.564274\n-0.017968 -0.016614 6.865456\nN\n16\ndirect\n0.064352 0.542075 0.219475 N\n0.457924 0.780526 0.935648 N\n0.219475 0.064352 0.542075 N\n0.456686 0.456687 0.456687 N\n0.042075 0.564352 0.719475 N\n0.280525 0.957925 0.435648 N\n0.780525 0.935648 0.457924 N\n0.543313 0.543314 0.543313 N\n0.957924 0.435649 0.280525 N\n0.043313 0.043313 0.043313 N\n0.935647 0.457926 0.780525 N\n0.956686 0.956688 0.956686 N\n0.542075 0.219475 0.064352 N\n0.435648 0.280526 0.957925 N\n0.719474 0.042076 0.564352 N\n0.564352 0.719475 0.042075 N\n",
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{
"id": "jvasp-10720",
"created_at": "2022-09-04T14:37:58.176977Z",
"updated_at": "2022-09-04T14:37:58.177006Z",
"structure_string": "Li4 Er4 O8\n1.0\n0.000000 6.099003 -0.004658\n6.105373 0.000000 0.000000\n0.000000 -2.993663 -5.414380\nLi Er O\n4 4 8\ndirect\n0.708559 0.344384 0.935876 Li\n0.291441 0.844384 0.564124 Li\n0.291441 0.655615 0.064124 Li\n0.708559 0.155615 0.435876 Li\n0.766349 0.869217 0.021549 Er\n0.766349 0.630782 0.521549 Er\n0.233651 0.130782 0.978451 Er\n0.233651 0.369218 0.478451 Er\n0.012612 0.672037 0.343951 O\n0.545912 0.607739 0.738162 O\n0.987388 0.172037 0.156049 O\n0.987388 0.327963 0.656049 O\n0.454088 0.392260 0.261838 O\n0.454088 0.107740 0.761838 O\n0.545912 0.892260 0.238162 O\n0.012612 0.827963 0.843951 O\n",
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{
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"created_at": "2022-09-04T14:38:01.931320Z",
"updated_at": "2022-09-04T14:38:01.931350Z",
"structure_string": "Pt4 O12\n1.0\n4.884893 -0.000550 -0.001734\n0.000585 4.983427 -0.002346\n0.002587 0.003201 7.132847\nPt O\n4 12\ndirect\n0.000524 0.499746 0.498690 Pt\n0.000518 0.499739 0.998692 Pt\n0.500527 0.999747 0.498692 Pt\n0.500522 -0.000263 0.998696 Pt\n0.853951 0.149609 0.577809 O\n0.147089 0.849878 0.077811 O\n0.843934 0.442995 0.248690 O\n0.647109 0.649613 0.577821 O\n0.343946 0.056505 0.748696 O\n0.647091 0.649597 0.919569 O\n0.353949 0.349876 0.419565 O\n0.157111 0.556487 0.748690 O\n0.657107 0.942971 0.248693 O\n0.353938 0.349871 0.077824 O\n0.147102 0.849881 0.419568 O\n0.853939 0.149602 0.919571 O\n",
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},
{
"id": "jvasp-112523",
"created_at": "2022-09-04T14:38:42.039671Z",
"updated_at": "2022-09-04T14:38:42.039689Z",
"structure_string": "Pu4 B8 Os4\n1.0\n5.355933 0.000000 0.000000\n0.000000 5.791352 0.000000\n-0.000000 0.000000 6.468314\nPu B Os\n4 8 4\ndirect\n0.750000 0.498743 0.163245 Pu\n0.750000 0.998743 0.336754 Pu\n0.250000 0.501257 0.836754 Pu\n0.250000 0.001257 0.663245 Pu\n0.914692 0.132557 0.964256 B\n0.585307 0.632556 0.535743 B\n0.414693 0.867443 0.035743 B\n0.085307 0.367443 0.464256 B\n0.085307 0.867443 0.035743 B\n0.414693 0.367443 0.464256 B\n0.585307 0.132557 0.964256 B\n0.914692 0.632556 0.535743 B\n0.750000 0.311084 0.686748 Os\n0.750000 0.811083 0.813251 Os\n0.250000 0.688916 0.313251 Os\n0.250000 0.188916 0.186749 Os\n",
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]
}