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{
"id": "jvasp-85481",
"created_at": "2022-09-04T14:35:58.055722Z",
"updated_at": "2022-09-04T14:35:58.055738Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n4.675528 -0.001231 2.700595\n1.573733 4.398941 2.676541\n-0.005478 -0.034439 5.408853\nCa Fe W O\n2 1 1 6\ndirect\n0.247517 0.240251 0.264599 Ca\n0.752494 0.759747 0.735401 Ca\n0.500000 0.499999 0.500001 Fe\n0.000001 0.000003 0.000000 W\n0.249544 0.666584 0.834191 O\n0.206286 0.795215 0.293848 O\n0.793713 0.204788 0.706149 O\n0.295066 0.205077 0.705727 O\n0.750446 0.333414 0.165808 O\n0.704932 0.794918 0.294278 O\n",
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{
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"structure_string": "Ti1 Cr1 O4\n1.0\n5.471378 0.307448 -0.000000\n2.670986 4.785012 -0.000000\n-4.071181 -2.546230 2.640586\nTi Cr O\n1 1 4\ndirect\n0.750001 0.250001 0.500001 Ti\n0.000000 0.000000 0.000000 Cr\n0.537865 0.037865 0.500001 O\n0.202215 0.202215 0.000000 O\n0.962137 0.462136 0.500001 O\n0.797786 0.797785 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:36:03.353041Z",
"structure_string": "Be1 Zn1 Fe2\n1.0\n3.499503 0.000000 0.000000\n-0.000000 3.499503 0.000000\n-0.000000 0.000000 3.645461\nBe Zn Fe\n1 1 2\ndirect\n0.000000 -0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n",
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"formula_full": "Be1 Zn1 Fe2",
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{
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"created_at": "2022-09-04T14:38:49.213246Z",
"updated_at": "2022-09-04T14:38:49.213266Z",
"structure_string": "Mn4 Si3 Ni5\n1.0\n4.616149 -0.016415 0.000000\n-2.298064 4.003499 0.000000\n-0.000000 -0.000000 7.262061\nMn Si Ni\n4 3 5\ndirect\n0.319233 0.680769 0.825707 Mn\n0.678657 0.321345 0.675654 Mn\n0.678657 0.321345 0.324346 Mn\n0.319233 0.680769 0.174293 Mn\n0.987417 0.012585 0.242601 Si\n0.987417 0.012585 0.757399 Si\n0.193925 0.806076 0.500000 Si\n0.681597 0.811915 0.500000 Ni\n0.188087 0.318405 0.500000 Ni\n0.816435 0.183567 -0.000000 Ni\n0.331876 0.182501 -0.000000 Ni\n0.817501 0.668126 -0.000000 Ni\n",
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"volume": 133.93437391648848,
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"formula_full": "Mn4 Si3 Ni5",
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"formula_anonymous": "A3B4C5",
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{
"id": "jvasp-19638",
"created_at": "2022-09-04T14:38:29.450624Z",
"updated_at": "2022-09-04T14:38:29.450653Z",
"structure_string": "Fe4 C1\n1.0\n3.821472 -0.000000 -0.000000\n0.000000 3.821472 0.000000\n-0.000000 0.000000 3.821472\nFe C\n4 1\ndirect\n0.270629 0.270629 0.270629 Fe\n0.729371 0.270629 0.729371 Fe\n0.729371 0.729371 0.270629 Fe\n0.270629 0.729371 0.729371 Fe\n0.000000 0.000000 0.000000 C\n",
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"density": 7.004003465887605,
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"volume": 55.80743287293414,
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{
"id": "jvasp-72739",
"created_at": "2022-09-04T14:35:52.305537Z",
"updated_at": "2022-09-04T14:35:52.305566Z",
"structure_string": "Be2 Si1 Tc1\n1.0\n-1.714699 1.714699 3.796343\n1.714699 -1.714699 3.796343\n1.714699 1.714699 -3.796343\nBe Si Tc\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Tc\n",
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"formula_full": "Be2 Si1 Tc1",
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"formula_anonymous": "ABC2",
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"spacegroup": 139
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{
"id": "jvasp-10052",
"created_at": "2022-09-04T14:38:10.325723Z",
"updated_at": "2022-09-04T14:38:10.325746Z",
"structure_string": "Ca2 Co4 O8\n1.0\n6.049881 -0.018734 -0.027106\n3.008717 5.248717 -0.027106\n2.997399 1.730550 4.894734\nCa Co O\n2 4 8\ndirect\n0.125000 0.625001 0.624999 Ca\n0.625000 0.125001 0.624999 Ca\n0.989345 0.989347 0.010654 Co\n0.260655 0.260656 0.239344 Co\n0.625000 0.625001 0.124999 Co\n0.625000 0.625001 0.624998 Co\n0.401490 0.401491 0.331639 O\n0.416398 0.860136 0.361733 O\n0.401490 0.401491 0.865381 O\n0.860135 0.416399 0.361733 O\n0.389866 0.833604 0.888264 O\n0.833603 0.389867 0.888264 O\n0.848510 0.848512 0.384616 O\n0.848511 0.848512 0.918358 O\n",
"nsites": 14,
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"elements": [
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"density": 4.716616639262921,
"density_atomic": 0.08958597931689591,
"volume": 156.2744539575469,
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"formula_full": "Ca2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
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"created_at": "2022-09-04T14:37:30.785234Z",
"updated_at": "2022-09-04T14:37:30.785260Z",
"structure_string": "Li2 V4 Fe2 O12\n1.0\n6.683365 -0.281291 -0.125774\n-0.965006 6.619310 0.125774\n-1.520766 1.372082 5.127955\nLi V Fe O\n2 4 2 12\ndirect\n0.260289 0.260290 0.250000 Li\n0.739709 0.739710 0.750001 Li\n0.196333 0.614501 0.783426 V\n0.385498 0.803666 0.283426 V\n0.614501 0.196333 0.716575 V\n0.803665 0.385498 0.216575 V\n0.084967 0.084967 0.750001 Fe\n0.915032 0.915033 0.250000 Fe\n0.811965 0.013506 0.854194 O\n0.585246 0.293032 0.366988 O\n0.640161 0.894124 0.275078 O\n0.706967 0.414753 0.866988 O\n0.293031 0.585247 0.133013 O\n0.105875 0.359838 0.775079 O\n0.414752 0.706968 0.633013 O\n0.188033 0.986493 0.145807 O\n0.894123 0.640162 0.224922 O\n0.013506 0.811966 0.645808 O\n0.359838 0.105875 0.724923 O\n0.986493 0.188034 0.354193 O\n",
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"formula_full": "Li2 V4 Fe2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-44634",
"created_at": "2022-09-04T14:38:16.773926Z",
"updated_at": "2022-09-04T14:38:16.773950Z",
"structure_string": "Li4 V1 Fe3 O8\n1.0\n-5.043156 0.010679 0.012088\n0.011880 -5.531707 0.022585\n0.022670 0.061460 6.402490\nLi V Fe O\n4 1 3 8\ndirect\n0.991442 0.083309 0.618951 Li\n0.501184 0.424751 0.127714 Li\n0.993656 0.573853 0.875127 Li\n0.499547 0.909377 0.376863 Li\n0.501620 0.919278 0.876133 V\n0.989602 0.085544 0.129321 Fe\n0.503622 0.420257 0.622101 Fe\n-0.004722 0.580923 0.374630 Fe\n0.377921 0.071438 0.104217 O\n0.392430 0.079982 0.651016 O\n0.885184 0.415046 0.124047 O\n0.883141 0.416143 0.623688 O\n0.377759 0.576758 0.378152 O\n0.393417 0.612299 0.869567 O\n0.885137 0.913123 0.371598 O\n0.855469 0.917921 0.876885 O\n",
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"formula_full": "Li4 V1 Fe3 O8",
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{
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"structure_string": "Li4 Fe6 F16\n1.0\n5.222541 0.035805 0.446676\n0.070879 5.532184 1.308975\n0.003615 -0.620812 9.901336\nLi Fe F\n4 6 16\ndirect\n0.303113 0.212869 0.801077 Li\n0.803753 0.900297 0.806443 Li\n0.196246 0.099703 0.193557 Li\n0.696887 0.787132 0.198923 Li\n0.752336 0.340134 -0.000547 Fe\n0.739956 0.176901 0.485226 Fe\n0.247664 0.659866 0.000547 Fe\n0.707357 0.603115 0.511611 Fe\n0.260044 0.823100 0.514774 Fe\n0.292642 0.396886 0.488390 Fe\n0.112302 0.151899 0.385485 F\n0.873644 0.077469 0.132182 F\n0.373683 0.841397 0.131522 F\n0.588260 0.920341 0.382857 F\n0.060565 0.665157 0.385034 F\n0.601240 0.456959 0.340044 F\n0.887697 0.848101 0.614516 F\n0.126356 0.922532 0.867819 F\n0.939434 0.334843 0.614967 F\n0.411739 0.079660 0.617144 F\n0.626316 0.158604 0.868478 F\n0.400493 0.352256 0.105383 F\n0.599506 0.647744 0.894617 F\n0.092920 0.419615 0.893344 F\n0.398759 0.543041 0.659956 F\n0.907079 0.580385 0.106656 F\n",
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{
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"created_at": "2022-09-04T14:36:38.074150Z",
"updated_at": "2022-09-04T14:36:38.074158Z",
"structure_string": "Sm1 Co3 B2\n1.0\n2.527212 -4.377260 -0.000000\n2.527212 4.377260 -0.000000\n0.000000 0.000000 3.027677\nSm Co B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n",
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{
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"created_at": "2022-09-04T14:38:08.188679Z",
"updated_at": "2022-09-04T14:38:08.188707Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.584224 0.020164\n4.977108 0.000000 0.000000\n0.000000 -2.508775 -8.043456\nLi H Se O\n4 4 2 10\ndirect\n0.560117 0.410474 0.898090 Li\n0.682387 0.900957 0.503941 Li\n0.439883 0.910475 0.101911 Li\n0.317614 0.400957 0.496060 Li\n0.994778 0.774211 0.045570 H\n0.041797 0.015429 0.180415 H\n0.005223 0.274210 0.954431 H\n0.958204 0.515430 0.819586 H\n0.721401 0.401759 0.293531 Se\n0.278599 0.901759 0.706470 Se\n0.313051 0.236305 0.709264 O\n0.381833 0.776358 0.554850 O\n0.618167 0.276358 0.445151 O\n0.909169 0.440097 0.913846 O\n0.545036 0.281218 0.110651 O\n0.982126 0.811035 0.677928 O\n0.017875 0.311035 0.322073 O\n0.454965 0.781218 0.889350 O\n0.090831 0.940097 0.086155 O\n0.686950 0.736305 0.290737 O\n",
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],
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"density": 2.600540742482707,
"density_atomic": 0.08956468591987723,
"volume": 223.3022959282367,
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"formula_full": "Li4 H4 Se2 O10",
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}
]
}