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{
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{
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{
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"structure_string": "Sc4 H12 O12\n1.0\n-3.933603 3.933603 3.907352\n3.959854 -3.959854 3.959854\n3.907352 3.933603 -3.933603\nSc H O\n4 12 12\ndirect\n0.500000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n-0.000000 0.500000 -0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.650949 0.958948 0.690721 H\n0.349050 0.041051 0.309278 H\n0.277856 0.823712 0.452209 H\n0.960227 0.692001 0.650949 H\n0.039772 0.307998 0.349050 H\n0.722144 0.176288 0.547790 H\n0.825646 0.454143 0.277856 H\n0.547790 0.371502 0.825646 H\n0.452209 0.628497 0.174354 H\n0.690721 0.731773 0.039772 H\n0.309278 0.268227 0.960227 H\n0.174354 0.545856 0.722144 H\n0.847363 0.173745 0.674782 O\n0.152636 0.826255 0.325217 O\n0.829950 0.685475 0.518789 O\n0.170049 0.314525 0.481210 O\n0.172580 0.673618 0.847363 O\n0.325217 0.498961 0.172580 O\n0.674782 0.501038 0.827419 O\n0.688838 0.855523 0.170049 O\n0.311161 0.144477 0.829950 O\n0.481210 0.166686 0.311161 O\n0.827419 0.326381 0.152636 O\n0.518789 0.833314 0.688838 O\n",
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{
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{
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"structure_string": "Cu2 H2 O4\n1.0\n-2.796586 0.000000 0.000000\n0.000000 0.000000 -4.389456\n0.000000 -5.665114 0.000000\nCu H O\n2 2 4\ndirect\n0.500001 0.785756 0.237274 Cu\n0.000000 0.285755 0.762725 Cu\n0.000000 0.330081 0.262638 H\n0.500001 0.830082 0.737361 H\n0.500001 0.038952 0.646256 O\n0.000000 0.538953 0.353743 O\n0.500001 0.531603 0.865209 O\n0.000000 0.031603 0.134790 O\n",
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{
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"created_at": "2022-09-04T14:36:33.680379Z",
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"structure_string": "Li4 V2 O4 F2\n1.0\n2.875036 0.000016 -0.000358\n-0.000108 5.067439 -0.003087\n-1.436820 -2.440979 7.161479\nLi V O F\n4 2 4 2\ndirect\n0.171947 0.503029 0.343999 Li\n0.829430 0.477229 0.658705 Li\n0.337376 0.022779 0.674626 Li\n0.994631 -0.003027 0.989336 Li\n0.662750 0.025328 0.325493 V\n0.503941 0.474670 0.007839 V\n0.083318 0.749999 0.166667 O\n0.583358 0.249997 0.166665 O\n0.244591 0.238116 0.489166 O\n0.922086 0.261883 0.844167 O\n0.749765 0.761446 0.499632 F\n0.416808 0.738552 0.833702 F\n",
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{
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"structure_string": "Li4 Al1 Cr3 O8\n1.0\n5.033085 0.002348 -0.000043\n1.675920 4.754802 -2.905766\n0.000059 -0.000040 5.811508\nLi Al Cr O\n4 1 3 8\ndirect\n0.000002 -0.000002 0.000004 Li\n-0.000003 0.000002 0.500006 Li\n0.503922 -0.001151 0.249389 Li\n0.496075 0.001152 0.750542 Li\n0.000001 0.499999 0.500005 Al\n0.499999 0.500000 0.251838 Cr\n0.000001 0.500000 0.000011 Cr\n0.499999 0.500000 0.748167 Cr\n0.752141 0.277179 0.388592 O\n0.247858 0.722820 0.611413 O\n0.259058 0.725277 0.112639 O\n0.740942 0.274723 0.887361 O\n0.235759 0.277594 0.630809 O\n0.235760 0.277592 0.146798 O\n0.764241 0.722407 0.853217 O\n0.764239 0.722407 0.369207 O\n",
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{
"id": "jvasp-42990",
"created_at": "2022-09-04T14:38:07.965962Z",
"updated_at": "2022-09-04T14:38:07.965988Z",
"structure_string": "Li5 V5 Co2 O12\n1.0\n5.009767 0.156729 -0.107095\n2.327843 4.438859 0.107095\n-0.632691 1.010196 9.585209\nLi V Co O\n5 5 2 12\ndirect\n0.158860 0.662921 0.507584 Li\n0.325747 0.844002 0.991846 Li\n0.662920 0.158861 0.992417 Li\n0.844001 0.325748 0.508154 Li\n0.923617 0.923619 0.750000 Li\n0.428475 0.428475 0.250000 V\n0.581157 0.581158 0.750000 V\n0.075933 0.075933 0.250000 V\n0.000183 0.505426 0.983576 V\n0.505425 0.000184 0.516424 V\n0.749846 0.749846 0.250000 Co\n0.246340 0.246340 0.750000 Co\n0.777246 0.059287 0.377606 O\n0.940156 0.221381 0.875256 O\n0.221379 0.940157 0.624744 O\n0.151582 0.352121 0.374192 O\n0.352121 0.151582 0.125808 O\n0.289539 0.547632 0.874472 O\n0.547631 0.289540 0.625529 O\n0.442401 0.727113 0.377952 O\n0.727113 0.442401 0.122048 O\n0.632384 0.856655 0.875033 O\n0.856654 0.632385 0.624967 O\n0.059286 0.777246 0.122394 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.771579915644109,
"density_atomic": 0.11508019373127272,
"volume": 208.550222430483,
"volume_molar": 5.232994979190325,
"formula_full": "Li5 V5 Co2 O12",
"formula_reduced": "Li5V5(CoO6)2",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 3.139881866666667,
"spacegroup": 5
},
{
"id": "jvasp-9695",
"created_at": "2022-09-04T14:37:07.587354Z",
"updated_at": "2022-09-04T14:37:07.587371Z",
"structure_string": "Li5 Re1 O6\n1.0\n4.950251 0.005627 -0.859568\n-1.314149 4.173728 -2.510683\n0.002548 -0.000476 5.044851\nLi Re O\n5 1 6\ndirect\n0.000000 0.333695 0.666305 Li\n0.000000 0.666305 0.333696 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.178185 0.821814 Li\n0.500000 0.821815 0.178186 Li\n0.000000 0.000000 0.000000 Re\n0.235703 0.386941 0.077751 O\n0.235703 0.077751 0.386941 O\n0.764297 0.922250 0.613059 O\n0.764297 0.613059 0.922249 O\n0.771065 0.230877 0.230877 O\n0.228935 0.769123 0.769123 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Re",
"O"
],
"chemical_system": "Li-O-Re",
"density": 5.04680690049055,
"density_atomic": 0.11508403647412224,
"volume": 104.27162939056552,
"volume_molar": 5.2328202455378205,
"formula_full": "Li5 Re1 O6",
"formula_reduced": "Li5ReO6",
"formula_anonymous": "AB5C6",
"energy_above_hull": 2.3489107500000004,
"spacegroup": 12
}
]
}