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{
"id": "jvasp-45965",
"created_at": "2022-09-04T14:38:07.838521Z",
"updated_at": "2022-09-04T14:38:07.838547Z",
"structure_string": "Li8 Sb1 S6\n1.0\n6.813129 0.000002 0.000000\n-3.406566 1.966780 6.300710\n3.406567 -5.900342 -0.000000\nLi Sb S\n8 1 6\ndirect\n0.107480 0.364513 0.473553 Li\n0.526446 0.635487 0.216521 Li\n0.216521 0.635487 0.892520 Li\n0.340652 0.021953 0.340652 Li\n0.659348 0.978047 0.659348 Li\n0.783479 0.364513 0.107480 Li\n0.473554 0.364513 0.783479 Li\n0.892520 0.635487 0.526447 Li\n0.000000 0.000000 0.000000 Sb\n0.245961 0.756868 0.602930 S\n0.397069 0.243132 0.092024 S\n0.092024 0.243132 0.754039 S\n0.907976 0.756868 0.245961 S\n0.602931 0.756868 0.907976 S\n0.754039 0.243132 0.397070 S\n",
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{
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"structure_string": "Cu4 Sn1 P10\n1.0\n7.344190 0.004822 0.003410\n3.676272 6.367490 0.000000\n3.676272 2.122497 6.003326\nCu Sn P\n4 1 10\ndirect\n0.000034 -0.000011 -0.000011 Cu\n0.380031 0.370635 0.370635 Cu\n0.380031 0.878698 0.370635 Cu\n0.380031 0.370635 0.878699 Cu\n0.711804 0.429399 0.429399 Sn\n0.504386 0.506354 0.994630 P\n0.504386 0.994630 0.506354 P\n0.381081 0.872973 0.872974 P\n0.872192 0.380544 0.873632 P\n0.001049 0.504030 0.504030 P\n0.504386 0.994630 0.994630 P\n0.872193 0.873631 0.380545 P\n0.872192 0.873631 0.873632 P\n0.001048 0.504030 0.990893 P\n0.001049 0.990893 0.504030 P\n",
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{
"id": "jvasp-45083",
"created_at": "2022-09-04T14:38:07.415572Z",
"updated_at": "2022-09-04T14:38:07.415604Z",
"structure_string": "Li3 Fe3 Cu1 O8\n1.0\n5.677568 0.000848 0.000031\n-0.000932 5.765346 0.024745\n-2.838169 -2.813131 4.032769\nLi Fe Cu O\n3 3 1 8\ndirect\n0.001038 0.501933 0.002063 Li\n0.499778 0.501915 0.500708 Li\n0.000947 0.501914 0.500721 Li\n0.503128 0.000561 0.006261 Fe\n-0.005618 0.000604 0.497502 Fe\n0.503118 0.000605 0.497499 Fe\n-0.000643 -0.001958 -0.001282 Cu\n0.260867 0.782585 0.521745 O\n0.753384 0.778801 0.506771 O\n0.272071 0.778773 0.025462 O\n0.743997 0.231922 0.487980 O\n0.753426 0.778807 0.025455 O\n0.244613 0.214531 0.489225 O\n0.725298 0.214523 0.969937 O\n0.244600 0.214496 0.969953 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.11329229838959223,
"volume": 132.40087996465255,
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"formula_full": "Li3 Fe3 Cu1 O8",
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{
"id": "jvasp-43010",
"created_at": "2022-09-04T14:38:14.919234Z",
"updated_at": "2022-09-04T14:38:14.919245Z",
"structure_string": "Li3 Mn4 O8\n1.0\n-0.000000 4.010872 4.010872\n4.010872 -0.000000 4.010872\n4.142272 4.142272 -0.131400\nLi Mn O\n3 4 8\ndirect\n0.144830 0.144830 0.065508 Li\n-0.000000 -0.000000 0.500000 Li\n0.855169 0.855169 0.934491 Li\n0.500000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.724597 0.256322 0.262758 O\n0.256322 0.256322 0.262758 O\n0.256322 0.724597 0.262758 O\n0.266726 0.266726 0.699820 O\n0.743677 0.275403 0.737241 O\n0.733273 0.733273 0.300179 O\n0.743677 0.743677 0.737241 O\n0.275403 0.743677 0.737241 O\n",
"nsites": 15,
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"formula_full": "Li3 Mn4 O8",
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{
"id": "jvasp-59767",
"created_at": "2022-09-04T14:38:28.384806Z",
"updated_at": "2022-09-04T14:38:28.384836Z",
"structure_string": "Fe1 Cu2 C6 N6\n1.0\n6.235810 -0.000000 3.600247\n2.078603 5.879177 3.600247\n0.000000 -0.000000 7.200493\nFe Cu C N\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Cu\n0.185336 0.814663 0.185337 C\n0.814663 0.185337 0.814663 C\n0.185336 0.814663 0.814663 C\n0.814663 0.185337 0.185337 C\n0.185337 0.185337 0.814663 C\n0.814663 0.814663 0.185338 C\n0.300247 0.699753 0.699753 N\n0.699753 0.300247 0.699753 N\n0.300247 0.699753 0.300247 N\n0.699753 0.300247 0.300247 N\n0.300247 0.300247 0.699753 N\n0.699753 0.699753 0.300248 N\n",
"nsites": 15,
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],
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"density_atomic": 0.05682240576130173,
"volume": 263.9803753296131,
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"formula_full": "Fe1 Cu2 C6 N6",
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},
{
"id": "jvasp-86704",
"created_at": "2022-09-04T14:35:42.101491Z",
"updated_at": "2022-09-04T14:35:42.101512Z",
"structure_string": "Cd2 Ru1 C6 N6\n1.0\n6.370397 -0.000000 -0.000000\n-3.185198 5.516925 0.000000\n-0.000000 0.000000 6.672942\nCd Ru C N\n2 1 6 6\ndirect\n0.666667 0.333333 0.499983 Cd\n0.333333 0.666668 0.500017 Cd\n0.000000 0.000000 0.000000 Ru\n0.250095 0.000002 0.183218 C\n0.000002 0.749908 0.816782 C\n0.749908 0.749905 0.183218 C\n0.749905 -0.000002 0.816782 C\n-0.000002 0.250093 0.183218 C\n0.250093 0.250095 0.816782 C\n0.385775 0.385776 0.696140 N\n0.999999 0.385775 0.303860 N\n0.614226 0.614224 0.303860 N\n0.385776 0.000001 0.303860 N\n0.000001 0.614226 0.696140 N\n0.614224 1.000000 0.696140 N\n",
"nsites": 15,
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],
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"density": 3.412808845815018,
"density_atomic": 0.06396027624969913,
"volume": 234.5205630669952,
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"formula_full": "Cd2 Ru1 C6 N6",
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},
{
"id": "jvasp-42817",
"created_at": "2022-09-04T14:35:47.053819Z",
"updated_at": "2022-09-04T14:35:47.053844Z",
"structure_string": "Li8 Co1 O5 F1\n1.0\n5.243399 0.008417 -0.027492\n-2.143334 4.814675 0.023259\n-2.461346 -1.228364 5.021623\nLi Co O F\n8 1 5 1\ndirect\n0.241598 0.466366 0.355533 Li\n0.125003 0.229552 0.662022 Li\n0.409856 0.888315 0.647185 Li\n0.719125 0.365371 0.011497 Li\n0.325266 0.682111 0.981022 Li\n0.570909 0.096410 0.342709 Li\n0.900008 0.795154 0.364365 Li\n0.762835 0.523295 0.656944 Li\n0.949739 0.961924 0.974452 Co\n0.495512 0.581123 0.761138 O\n0.865299 0.104412 0.231498 O\n0.161791 0.771198 0.228832 O\n0.811695 0.203110 0.751715 O\n0.115031 0.887458 0.756330 O\n0.546335 0.444205 0.274760 F\n",
"nsites": 15,
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],
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"spacegroup": 1
},
{
"id": "jvasp-98027",
"created_at": "2022-09-04T14:35:45.969529Z",
"updated_at": "2022-09-04T14:35:45.969554Z",
"structure_string": "Li3 B3 Pt9\n1.0\n9.336740 0.000000 0.000000\n-4.668370 8.085854 -0.000000\n-0.000000 0.000000 2.808512\nLi B Pt\n3 3 9\ndirect\n-0.000000 0.362203 0.000000 Li\n0.637797 0.637797 0.000000 Li\n0.362203 -0.000000 0.000000 Li\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666666 0.000000 B\n0.681804 0.165137 0.500000 Pt\n0.483334 0.318196 0.500000 Pt\n0.834862 0.516666 0.500000 Pt\n0.165137 0.681803 0.500000 Pt\n0.318196 0.483334 0.500000 Pt\n0.516666 0.834862 0.500000 Pt\n-0.000000 0.822601 0.000000 Pt\n0.177399 0.177399 0.000000 Pt\n0.822601 -0.000000 0.000000 Pt\n",
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],
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"formula_full": "Li3 B3 Pt9",
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{
"id": "jvasp-86026",
"created_at": "2022-09-04T14:35:45.682460Z",
"updated_at": "2022-09-04T14:35:45.682481Z",
"structure_string": "La4 Ni3 O8\n1.0\n3.915426 0.000000 -0.582270\n-0.086591 3.914469 -0.582270\n-0.006279 -0.006419 13.413381\nLa Ni O\n4 3 8\ndirect\n0.299175 0.299175 0.598350 La\n0.700826 0.700825 0.401649 La\n0.434058 0.434058 0.868118 La\n0.565943 0.565942 0.131882 La\n0.124011 0.124010 0.248021 Ni\n0.875990 0.875989 0.751979 Ni\n0.000000 0.000000 0.000000 Ni\n0.374056 0.874056 0.748112 O\n0.250000 0.750000 0.500000 O\n0.874057 0.374056 0.748112 O\n0.750001 0.250000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.625944 0.125944 0.251888 O\n0.125944 0.625944 0.251888 O\n0.000000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:45.387018Z",
"updated_at": "2022-09-04T14:35:45.387034Z",
"structure_string": "Li3 Cr3 Fe1 O8\n1.0\n2.826465 1.643819 4.736856\n5.755699 -0.022725 -0.016113\n2.826465 5.013949 -0.016113\nLi Cr Fe O\n3 3 1 8\ndirect\n0.500004 0.999999 1.000000 Li\n1.000001 0.999999 0.500003 Li\n1.000001 0.500003 0.999999 Li\n0.500001 0.999999 0.500001 Cr\n0.500001 0.500000 0.999999 Cr\n1.000000 0.500000 0.500000 Cr\n0.500000 0.499999 0.499999 Fe\n0.257225 0.257224 0.257224 O\n0.718369 0.265808 0.265807 O\n0.265808 0.265808 0.718368 O\n0.265808 0.718368 0.265808 O\n0.734194 0.281633 0.734193 O\n0.734194 0.734193 0.281633 O\n0.281634 0.734193 0.734193 O\n0.742775 0.742773 0.742773 O\n",
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{
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"created_at": "2022-09-04T14:35:44.016599Z",
"updated_at": "2022-09-04T14:35:44.016622Z",
"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n4.939563 2.872917 -0.366286\n-4.939563 2.872917 0.366286\n0.001122 0.000000 7.407871\nK Ca P H O\n3 1 2 1 8\ndirect\n-0.000000 0.000000 0.500000 K\n0.667899 0.332102 0.186990 K\n0.332102 0.667899 0.813010 K\n0.000000 0.000000 0.000000 Ca\n0.662353 0.337648 0.746249 P\n0.337648 0.662353 0.253750 P\n0.500000 0.500001 0.500000 H\n0.817870 0.182131 0.776628 O\n0.182131 0.817871 0.223372 O\n0.621904 0.378097 0.536001 O\n0.378097 0.621904 0.463999 O\n0.821459 0.619388 0.828745 O\n0.380613 0.178542 0.828745 O\n0.178542 0.380613 0.171255 O\n0.619388 0.821460 0.171255 O\n",
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{
"id": "jvasp-63235",
"created_at": "2022-09-04T14:35:46.040150Z",
"updated_at": "2022-09-04T14:35:46.040183Z",
"structure_string": "B6 O9\n1.0\n2.181773 -3.778942 0.000000\n2.181773 3.778942 0.000000\n0.000000 -0.000000 8.351902\nB O\n6 9\ndirect\n0.566985 0.504478 0.007109 B\n0.495521 0.062506 0.340442 B\n0.937493 0.433014 0.673775 B\n0.099823 0.271095 0.223571 B\n0.728903 0.828727 0.556904 B\n0.171272 0.900176 0.890237 B\n0.883770 0.815311 0.986943 O\n0.184688 0.068459 0.320277 O\n0.931541 0.116229 0.653610 O\n0.333369 0.510533 0.115295 O\n0.489466 0.822835 0.448628 O\n0.177164 0.666630 0.781962 O\n0.734807 0.517865 0.577082 O\n0.482133 0.216943 0.910415 O\n0.783056 0.265192 0.243748 O\n",
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}
]
}