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{
"id": "jvasp-47593",
"created_at": "2022-09-04T14:38:16.024267Z",
"updated_at": "2022-09-04T14:38:16.024296Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.810225 1.638833 4.656959\n-2.810225 4.936901 -0.007213\n-2.810225 -1.638833 -4.656959\nLi Fe Co O\n2 2 2 8\ndirect\n0.749999 0.124959 0.625039 Li\n0.249999 0.875040 0.374958 Li\n0.500000 0.499999 -0.000001 Fe\n-0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.525080 0.734291 0.790789 O\n0.974918 0.734290 0.240625 O\n0.974603 0.288389 0.237005 O\n0.525395 0.737599 0.237005 O\n0.474603 0.262401 0.762993 O\n0.025395 0.711610 0.762993 O\n0.025080 0.265709 0.759373 O\n0.474918 0.265708 0.209208 O\n",
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{
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"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
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{
"id": "jvasp-43385",
"created_at": "2022-09-04T14:38:16.760109Z",
"updated_at": "2022-09-04T14:38:16.760136Z",
"structure_string": "Li4 V4 Fe4 O16\n1.0\n0.000000 5.880536 0.000021\n5.880510 0.000000 0.000000\n0.000000 -0.000041 -8.186840\nLi V Fe O\n4 4 4 16\ndirect\n0.759098 0.999997 0.750000 Li\n0.240903 0.999997 0.250000 Li\n0.000000 0.759094 0.000000 Li\n0.000000 0.240901 0.500000 Li\n0.500000 0.774063 0.000000 V\n0.774067 0.499997 0.749999 V\n0.225934 0.499997 0.250001 V\n0.500000 0.225931 0.500000 V\n0.253864 0.253863 0.874999 Fe\n0.746137 0.253863 0.125001 Fe\n0.253868 0.746131 0.625001 Fe\n0.746133 0.746131 0.374999 Fe\n0.023595 0.268918 0.243516 O\n0.976406 0.268918 0.756485 O\n0.510561 0.266762 0.732437 O\n0.489440 0.266762 0.267563 O\n0.266765 0.489436 0.482436 O\n0.733235 0.489436 0.517564 O\n0.266765 0.510558 0.017564 O\n0.268921 0.976401 0.993515 O\n0.489438 0.733232 0.232437 O\n0.510563 0.733232 0.767563 O\n0.023594 0.731075 0.256485 O\n0.976407 0.731075 0.743515 O\n0.731079 0.023593 0.493513 O\n0.731080 0.976401 0.006485 O\n0.733236 0.510558 0.982436 O\n0.268922 0.023593 0.506487 O\n",
"nsites": 28,
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{
"id": "jvasp-117297",
"created_at": "2022-09-04T14:38:26.115582Z",
"updated_at": "2022-09-04T14:38:26.115608Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.006655 -0.000000 0.000000\n0.000000 6.334478 0.000000\n-0.000000 -0.000000 10.653987\nLi Co Si O\n4 4 4 16\ndirect\n0.758997 0.015218 0.159302 Li\n0.758997 0.484783 0.659302 Li\n0.258997 0.515218 0.340698 Li\n0.258997 0.984783 0.840698 Li\n0.259061 0.224936 0.586250 Co\n0.259061 0.275064 0.086250 Co\n0.759060 0.724937 0.913750 Co\n0.759060 0.775064 0.413750 Co\n0.763280 0.983008 0.670890 Si\n0.763280 0.516992 0.170890 Si\n0.263280 0.483008 0.829111 Si\n0.263280 0.016992 0.329111 Si\n0.130812 0.801264 0.389544 O\n0.695947 0.770779 0.585536 O\n0.695947 0.729221 0.085536 O\n0.130812 0.698736 0.889544 O\n0.090362 0.489953 0.175773 O\n0.647879 0.547356 0.314966 O\n0.147879 0.452644 0.685034 O\n0.590361 0.989953 0.324227 O\n0.630812 0.301264 0.110457 O\n0.195947 0.270779 0.914464 O\n0.195947 0.229221 0.414464 O\n0.630812 0.198736 0.610457 O\n0.090362 0.010047 0.675773 O\n0.147879 0.047356 0.185034 O\n0.590361 0.510047 0.824227 O\n0.647879 0.952644 0.814966 O\n",
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{
"id": "jvasp-36133",
"created_at": "2022-09-04T14:38:26.713637Z",
"updated_at": "2022-09-04T14:38:26.713659Z",
"structure_string": "Sn4 P4 O16 F4\n1.0\n6.450310 0.000000 0.000000\n0.000000 7.196389 0.000000\n0.000000 0.000000 7.809678\nSn P O F\n4 4 16 4\ndirect\n0.750000 0.252137 0.876256 Sn\n0.750000 0.247863 0.376256 Sn\n0.250000 0.747863 0.123744 Sn\n0.250000 0.752137 0.623744 Sn\n0.750000 0.865364 0.125208 P\n0.750000 0.634636 0.625208 P\n0.250000 0.134636 0.874793 P\n0.250000 0.365364 0.374792 P\n0.250000 0.484355 0.211010 O\n0.250000 0.015646 0.711010 O\n0.750000 0.515646 0.788990 O\n0.750000 0.984355 0.288990 O\n0.938833 0.765825 0.624881 O\n0.561167 0.734175 0.124881 O\n0.438833 0.234175 0.375119 O\n0.061167 0.265825 0.875120 O\n0.561167 0.765825 0.624881 O\n0.438833 0.265825 0.875120 O\n0.938833 0.734175 0.124881 O\n0.250000 0.485278 0.539381 O\n0.250000 0.014722 0.039380 O\n0.750000 0.514722 0.460620 O\n0.750000 0.985278 0.960620 O\n0.061167 0.234175 0.375119 O\n0.250000 0.649623 0.873657 F\n0.750000 0.350377 0.126343 F\n0.750000 0.149623 0.626343 F\n0.250000 0.850377 0.373657 F\n",
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"formula_full": "Sn4 P4 O16 F4",
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},
{
"id": "jvasp-43016",
"created_at": "2022-09-04T14:38:16.332393Z",
"updated_at": "2022-09-04T14:38:16.332417Z",
"structure_string": "Li2 Fe2 Ni2 O8\n1.0\n5.742663 0.000000 0.000000\n2.871331 4.949848 0.083718\n2.871331 1.728880 4.638856\nLi Fe Ni O\n2 2 2 8\ndirect\n0.123170 0.126830 0.126830 Li\n0.876829 0.873170 0.873171 Li\n0.500000 -0.000000 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Ni\n0.499999 0.500000 0.500001 Ni\n0.264127 0.262762 0.262763 O\n0.267874 0.253887 0.710364 O\n0.267874 0.710363 0.253888 O\n0.710348 0.262762 0.262763 O\n0.289651 0.737238 0.737239 O\n0.732124 0.746113 0.289637 O\n0.732124 0.289636 0.746114 O\n0.735872 0.737238 0.737239 O\n",
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{
"id": "jvasp-109750",
"created_at": "2022-09-04T14:38:20.588579Z",
"updated_at": "2022-09-04T14:38:20.588604Z",
"structure_string": "Ga1 Cu1 Sn1 Se4\n1.0\n5.140667 0.028221 -4.604878\n-1.007641 5.041023 -4.604878\n-0.023009 -0.028221 6.901509\nGa Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.653507 0.655881 0.556700 Se\n0.099181 0.096805 0.443299 Se\n0.903195 0.346493 0.002375 Se\n0.344119 0.900819 0.997625 Se\n",
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{
"id": "jvasp-112324",
"created_at": "2022-09-04T14:38:26.567456Z",
"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
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{
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"created_at": "2022-09-04T14:38:26.557026Z",
"updated_at": "2022-09-04T14:38:26.557046Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.336577 0.012699 0.575717\n-1.257972 5.889238 -1.489277\n-0.035470 -0.023436 9.081281\nLi Co P O\n4 4 4 16\ndirect\n0.636028 0.006646 0.240885 Li\n0.363979 0.993337 0.759110 Li\n0.189555 0.156466 0.423581 Li\n0.810466 0.843540 0.576410 Li\n0.850005 0.534820 0.277993 Co\n0.149995 0.465174 0.722006 Co\n0.278285 0.340808 0.093169 Co\n0.721715 0.659194 0.906829 Co\n0.679384 0.318748 0.573307 P\n0.320617 0.681252 0.426694 P\n0.804320 0.191116 0.948706 P\n0.195676 0.808886 0.051295 P\n0.800021 0.562270 0.668175 O\n0.199976 0.437733 0.331823 O\n0.404811 0.233073 0.636809 O\n0.595194 0.766922 0.363195 O\n0.872479 0.172943 0.587472 O\n0.127530 0.827063 0.412528 O\n0.693736 0.950189 0.859266 O\n0.608401 0.335175 0.936530 O\n0.151932 0.792065 0.881382 O\n0.848062 0.207933 0.118619 O\n0.077491 0.288013 0.886408 O\n0.922507 0.711991 0.113595 O\n0.654667 0.316943 0.404991 O\n0.391598 0.664832 0.063473 O\n0.306259 0.049815 0.140734 O\n0.345324 0.683050 0.595009 O\n",
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-117418",
"created_at": "2022-09-04T14:38:26.549355Z",
"updated_at": "2022-09-04T14:38:26.549385Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n4.928550 -0.210895 -2.904454\n-1.647691 4.643355 -2.914670\n0.065844 0.210895 5.720325\nLi V Co O\n2 2 2 8\ndirect\n0.372226 0.122226 0.250000 Li\n0.627773 0.877773 0.750000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.499999 -0.000000 V\n-0.000000 0.499999 -0.000000 Co\n-0.000000 0.000000 0.500001 Co\n0.212083 0.738657 0.473426 O\n0.765230 0.738656 0.026574 O\n0.758930 0.735400 0.476470 O\n0.758931 0.282461 0.023530 O\n0.241068 0.717538 0.976471 O\n0.241069 0.264599 0.523530 O\n0.234769 0.261343 0.973427 O\n0.787916 0.261342 0.526574 O\n",
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"formula_full": "Li2 V2 Co2 O8",
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{
"id": "jvasp-117436",
"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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{
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"created_at": "2022-09-04T14:38:09.749510Z",
"updated_at": "2022-09-04T14:38:09.749540Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.773213 0.000000 0.000000\n2.886607 5.076439 -0.027905\n2.886607 1.665837 4.795414\nLi V Cr O\n2 2 2 8\ndirect\n0.125101 0.124899 0.124898 Li\n0.874899 0.875103 0.875100 Li\n0.000001 0.500001 0.499999 V\n0.500000 0.500001 0.499999 V\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.257322 0.264534 0.264533 O\n0.259304 0.264291 0.717103 O\n0.259304 0.717104 0.264289 O\n0.713612 0.264534 0.264533 O\n0.286389 0.735467 0.735465 O\n0.740697 0.735711 0.282895 O\n0.740697 0.282897 0.735709 O\n0.742679 0.735467 0.735465 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.100981979301887,
"density_atomic": 0.09942524347483904,
"volume": 140.80931070128983,
"volume_molar": 6.056953495441012,
"formula_full": "Li2 V2 Cr2 O8",
"formula_reduced": "LiVCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.837129371428573,
"spacegroup": 74
}
]
}