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{
"id": "jvasp-119525",
"created_at": "2022-09-04T14:38:34.854671Z",
"updated_at": "2022-09-04T14:38:34.854698Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n4.465804 0.011705 0.024019\n0.016842 5.275528 -0.652425\n-0.062247 0.050289 9.890723\nLi Co O F\n2 6 4 12\ndirect\n-0.000020 0.000003 0.000004 Li\n0.499982 -0.000017 0.499993 Li\n0.499997 0.499994 -0.000001 Co\n0.000001 0.500010 0.500001 Co\n0.017898 0.270891 0.755244 Co\n0.982102 0.729110 0.244752 Co\n0.483019 0.273379 0.253659 Co\n0.516985 0.726624 0.746343 Co\n0.815041 0.518181 0.673012 O\n0.321228 0.474524 0.823836 O\n0.678780 0.525463 0.176161 O\n0.184979 0.481837 0.326989 O\n0.707236 0.019492 0.683577 F\n0.199842 0.721700 0.068706 F\n0.689439 0.288429 0.421957 F\n0.310576 0.711577 0.578043 F\n0.800152 0.278292 0.931289 F\n0.300019 0.237213 0.076085 F\n0.810019 0.778021 0.435695 F\n0.189998 0.221998 0.564303 F\n0.699972 0.762787 0.923920 F\n0.786969 0.029372 0.177759 F\n0.292750 0.980520 0.316423 F\n0.213012 0.970613 0.822241 F\n",
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"formula_full": "Li2 Co6 O4 F12",
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{
"id": "jvasp-43150",
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"structure_string": "Li4 Cr4 Fe2 O12\n1.0\n4.963798 0.034409 0.000000\n-2.464739 4.308774 -0.000000\n-0.000000 0.000000 9.954226\nLi Cr Fe O\n4 4 2 12\ndirect\n0.148486 0.648486 0.750000 Li\n0.351514 0.851513 0.250000 Li\n0.648486 0.148486 0.750000 Li\n0.851514 0.351514 0.250000 Li\n0.161365 0.838633 0.500000 Cr\n0.338634 0.661365 0.000000 Cr\n0.661366 0.338634 0.000000 Cr\n0.838634 0.161366 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.506294 0.168491 0.394146 O\n0.823215 0.823215 0.397888 O\n0.331509 0.993706 0.894147 O\n0.676784 0.676784 0.897888 O\n0.323216 0.323215 0.102112 O\n0.006293 0.668490 0.105854 O\n0.493706 0.831509 0.605854 O\n0.168490 0.506293 0.394146 O\n0.993707 0.331509 0.894147 O\n0.831509 0.493706 0.605854 O\n0.176784 0.176784 0.602112 O\n0.668491 0.006294 0.105854 O\n",
"nsites": 22,
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{
"id": "jvasp-35047",
"created_at": "2022-09-04T14:37:33.329500Z",
"updated_at": "2022-09-04T14:37:33.329532Z",
"structure_string": "Re2 C4\n1.0\n2.582147 0.000000 0.000000\n-1.291074 2.236213 0.000000\n0.000000 0.000000 10.096062\nRe C\n2 4\ndirect\n0.333496 0.666990 0.250000 Re\n0.666506 0.333009 0.750000 Re\n0.333339 0.666677 0.014896 C\n0.666663 0.333322 0.985103 C\n0.666663 0.333322 0.514896 C\n0.333339 0.666677 0.485104 C\n",
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{
"id": "jvasp-117244",
"created_at": "2022-09-04T14:38:48.873298Z",
"updated_at": "2022-09-04T14:38:48.873329Z",
"structure_string": "V2 Ni4 N6\n1.0\n5.627352 -0.012668 0.000000\n-3.383309 5.173241 0.000000\n0.000000 -0.000000 4.011079\nV Ni N\n2 4 6\ndirect\n-0.000000 0.682869 0.428689 V\n-0.000000 0.317130 0.928689 V\n0.301856 0.302490 0.428613 Ni\n0.698144 0.000634 0.428613 Ni\n0.698143 0.697509 0.928613 Ni\n0.301855 0.999365 0.928613 Ni\n0.339698 0.333136 0.928688 N\n0.660301 0.993436 0.928688 N\n0.660301 0.666863 0.428688 N\n0.339698 0.006563 0.428688 N\n-0.000000 0.636187 0.928710 N\n-0.000000 0.363813 0.428709 N\n",
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{
"id": "jvasp-81266",
"created_at": "2022-09-04T14:37:19.747496Z",
"updated_at": "2022-09-04T14:37:19.747523Z",
"structure_string": "Be1 Fe1 Co2\n1.0\n-9.064837 1.669427 -2.507422\n-6.228087 0.983271 0.426506\n-5.530470 2.956432 -0.781804\nBe Fe Co\n1 1 2\ndirect\n-0.000009 0.000009 0.000009 Be\n0.499991 0.000009 0.000009 Fe\n0.741538 0.006664 0.006664 Co\n0.258477 -0.006680 -0.006680 Co\n",
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{
"id": "jvasp-46460",
"created_at": "2022-09-04T14:38:07.785011Z",
"updated_at": "2022-09-04T14:38:07.785026Z",
"structure_string": "Li1 Mn3 Ni2 O8\n1.0\n-0.000000 4.036041 4.036041\n4.143601 -0.015547 4.051588\n4.143601 4.051588 -0.015547\nLi Mn Ni O\n1 3 2 8\ndirect\n0.881791 0.868209 0.868209 Li\n0.116990 0.133010 0.133010 Mn\n0.990957 0.504095 0.504095 Mn\n0.500853 0.504095 0.504095 Mn\n0.499863 0.500985 -0.000710 Ni\n0.499863 -0.000710 0.500985 Ni\n0.245059 0.261712 0.261712 O\n0.731516 0.261712 0.261712 O\n0.246996 0.742415 0.263594 O\n0.246996 0.263594 0.742415 O\n0.748486 0.724754 0.278275 O\n0.748486 0.278275 0.724754 O\n0.754483 0.728928 0.728928 O\n0.287661 0.728928 0.728928 O\n",
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"density_atomic": 0.1029143542414185,
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"formula_full": "Li1 Mn3 Ni2 O8",
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"spacegroup": 44
},
{
"id": "jvasp-111658",
"created_at": "2022-09-04T14:38:26.623917Z",
"updated_at": "2022-09-04T14:38:26.623938Z",
"structure_string": "Li3 Co3 B3 O9\n1.0\n8.191816 0.000000 -0.000000\n-4.095909 7.094321 -0.000000\n-0.000000 0.000000 3.009662\nLi Co B O\n3 3 3 9\ndirect\n0.043837 0.696392 0.000000 Li\n0.303608 0.347445 0.000000 Li\n0.652555 0.956162 0.000000 Li\n0.963133 0.319256 0.500000 Co\n0.680744 0.643876 0.500000 Co\n0.356124 0.036868 0.500000 Co\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.000000 0.500000 B\n0.446366 0.861151 0.500000 O\n0.771607 0.242590 0.000000 O\n0.805917 0.916299 0.500000 O\n0.757410 0.529017 0.000000 O\n0.110381 0.194083 0.500000 O\n0.083701 0.889618 0.500000 O\n0.138849 0.585215 0.500000 O\n0.470984 0.228393 0.000000 O\n0.414785 0.553634 0.500000 O\n",
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},
{
"id": "jvasp-92471",
"created_at": "2022-09-04T14:36:14.846581Z",
"updated_at": "2022-09-04T14:36:14.846614Z",
"structure_string": "Li2 Cr1 O2\n1.0\n1.432752 3.189173 0.372072\n-1.429523 3.190594 0.372288\n0.000727 0.703431 5.403551\nLi Cr O\n2 1 2\ndirect\n0.326562 0.326570 0.633430 Li\n0.673429 0.673437 0.366570 Li\n0.000007 -0.000007 0.000000 Cr\n0.397765 0.397765 0.262866 O\n0.602237 0.602231 0.737135 O\n",
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"spacegroup": 12
},
{
"id": "jvasp-42466",
"created_at": "2022-09-04T14:38:31.388535Z",
"updated_at": "2022-09-04T14:38:31.388557Z",
"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n5.753485 0.030634 -0.026297\n2.875918 4.983185 -0.023979\n0.056587 0.028446 9.519408\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.668379 0.668359 0.103627 Li\n0.000196 0.000178 0.005166 Li\n0.000424 0.000402 0.504487 Li\n0.335129 0.335106 0.607866 Li\n0.830707 0.830685 0.785154 Fe\n0.655399 0.175059 0.285250 Fe\n0.175078 0.655380 0.285250 Fe\n0.339088 0.831500 0.784725 Co\n0.168327 0.168307 0.285126 Co\n0.831521 0.339066 0.784725 Co\n0.666602 0.666581 0.507986 Sn\n0.331404 0.331382 0.004907 Sn\n0.154740 0.154717 0.897747 O\n0.687628 0.154148 0.894594 O\n0.331139 0.331119 0.391923 O\n0.032370 0.485750 0.169426 O\n0.485765 0.032351 0.169428 O\n0.843802 0.843785 0.394673 O\n0.515860 0.971134 0.668956 O\n0.516597 0.516575 0.668936 O\n0.313246 0.839536 0.395290 O\n-0.001749 -0.001767 0.193221 O\n0.999263 -0.000760 0.691839 O\n0.668273 0.668252 0.888512 O\n0.486221 0.486199 0.164503 O\n0.839561 0.313222 0.395290 O\n0.971156 0.515837 0.668955 O\n0.154167 0.687612 0.894593 O\n",
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{
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"created_at": "2022-09-04T14:38:07.541107Z",
"updated_at": "2022-09-04T14:38:07.541120Z",
"structure_string": "Li2 Mn3 Ni1 O8\n1.0\n-4.112288 4.112288 -0.059816\n4.112288 -0.059816 4.112288\n4.052474 4.052474 0.000000\nLi Mn Ni O\n2 3 1 8\ndirect\n0.122800 0.254402 0.122800 Li\n0.877200 0.745598 0.877199 Li\n0.500000 -0.000001 0.000000 Mn\n0.500000 -0.000001 0.500000 Mn\n-0.000000 0.500000 0.499999 Mn\n0.500000 0.500000 0.499999 Ni\n0.743290 0.466726 0.289983 O\n0.737918 0.024163 0.737918 O\n0.289983 0.013422 0.743289 O\n0.743290 0.466726 0.743289 O\n0.256710 0.533273 0.256710 O\n0.710016 0.986578 0.256710 O\n0.262081 0.975837 0.262081 O\n0.256710 0.533273 0.710016 O\n",
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{
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"updated_at": "2022-09-04T14:36:09.675855Z",
"structure_string": "Ni23 B6\n1.0\n6.373226 0.000000 3.679584\n2.124409 6.008735 3.679584\n-0.000000 -0.000000 7.359167\nNi B\n23 6\ndirect\n0.661531 -0.000000 -0.000001 Ni\n0.750001 0.749999 0.749999 Ni\n0.338470 -0.000000 -0.000000 Ni\n0.000000 0.000000 0.338470 Ni\n0.338470 0.661530 -0.000000 Ni\n0.618704 0.618702 0.618702 Ni\n0.381298 0.381297 0.856108 Ni\n0.381298 0.856108 0.381297 Ni\n0.856109 0.381297 0.381297 Ni\n0.618703 0.143892 0.618702 Ni\n0.143892 0.618702 0.618703 Ni\n0.618704 0.618702 0.143891 Ni\n0.381298 0.381297 0.381297 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.661531 0.000000 0.338469 Ni\n0.000000 0.661530 -0.000000 Ni\n0.661531 0.338469 -0.000001 Ni\n0.338470 0.000000 0.661530 Ni\n0.000000 0.338469 -0.000000 Ni\n0.000000 0.661530 0.338469 Ni\n0.000000 0.338469 0.661531 Ni\n0.000000 0.000000 0.661531 Ni\n0.725951 0.274049 0.274049 B\n0.725951 0.725950 0.274049 B\n0.274050 0.274049 0.725951 B\n0.725951 0.274049 0.725950 B\n0.274050 0.725950 0.274049 B\n0.274050 0.725950 0.725950 B\n",
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{
"id": "jvasp-85691",
"created_at": "2022-09-04T14:35:54.802438Z",
"updated_at": "2022-09-04T14:35:54.802453Z",
"structure_string": "Na2 Hf1 H6 O6\n1.0\n2.986175 1.723998 4.719139\n-2.986171 1.724068 4.719118\n0.000062 -3.447979 4.719106\nNa Hf H O\n2 1 6 6\ndirect\n0.168028 0.168018 0.168030 Na\n0.831972 0.831984 0.831970 Na\n0.500000 0.500001 0.500000 Hf\n0.077485 0.646998 0.325024 H\n0.646979 0.325041 0.077483 H\n0.325032 0.077490 0.646967 H\n0.922515 0.353004 0.674976 H\n0.353020 0.674961 0.922517 H\n0.674968 0.922511 0.353033 H\n0.128188 0.712646 0.414211 O\n0.712651 0.414225 0.128164 O\n0.414206 0.128190 0.712633 O\n0.871812 0.287355 0.585789 O\n0.287349 0.585777 0.871836 O\n0.585794 0.871811 0.287367 O\n",
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}
]
}