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{
"id": "jvasp-117299",
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"structure_string": "Mn8 O13 F3\n1.0\n4.350009 0.002833 0.111421\n0.149179 7.237353 0.790662\n-0.046168 0.026119 7.282996\nMn O F\n8 13 3\ndirect\n0.501560 0.698428 0.949784 Mn\n0.520334 0.292406 0.063940 Mn\n0.483664 0.185078 0.445167 Mn\n0.499307 0.801154 0.554985 Mn\n0.018385 0.950336 0.208211 Mn\n0.010171 0.562003 0.292867 Mn\n0.991035 0.454085 0.694441 Mn\n0.013678 0.062293 0.793516 Mn\n0.766957 0.770192 0.347680 O\n0.761227 0.268955 0.846118 O\n0.728991 0.017030 0.599593 O\n0.737234 0.517699 0.098531 O\n0.724436 0.649071 0.731555 O\n0.743334 0.148831 0.239672 O\n0.229376 0.599816 0.514097 O\n0.265352 0.979871 0.403966 O\n0.263554 0.346510 0.268395 O\n0.227224 0.234271 0.642855 O\n0.233770 0.733199 0.150756 O\n0.242826 0.097591 0.020451 O\n0.262073 0.850593 0.770228 O\n0.744701 0.400620 0.469147 F\n0.257142 0.466200 0.908827 F\n0.773669 0.913762 0.985224 F\n",
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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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{
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"structure_string": "Li12 Fe4 O12\n1.0\n8.591851 -0.001046 -0.000013\n0.001080 8.591828 -0.000006\n0.000005 0.000003 3.675529\nLi Fe O\n12 4 12\ndirect\n0.105940 0.362888 0.500000 Li\n0.137118 0.605940 -0.000000 Li\n0.161506 0.161503 0.000000 Li\n0.338495 0.661510 0.500000 Li\n0.362894 0.105939 0.500000 Li\n0.394062 0.862904 -0.000001 Li\n0.605940 0.137116 0.000000 Li\n0.637111 0.894061 0.499999 Li\n0.661509 0.338496 0.500000 Li\n0.838493 0.838491 -0.000000 Li\n0.862900 0.394061 0.000000 Li\n0.894062 0.637102 0.500000 Li\n0.882161 0.117838 0.500001 Fe\n0.617834 0.617835 -0.000001 Fe\n0.382161 0.382160 -0.000000 Fe\n0.117837 0.882162 0.499999 Fe\n0.103417 0.103418 0.500000 O\n0.112503 0.672762 0.499999 O\n0.172761 0.387495 -0.000000 O\n0.327235 0.887499 0.499999 O\n0.387497 0.172760 0.000000 O\n0.396578 0.603416 -0.000000 O\n0.603416 0.396579 0.000000 O\n0.612500 0.827235 -0.000001 O\n0.672762 0.112504 0.500001 O\n0.827233 0.612500 -0.000000 O\n0.887499 0.327238 0.500001 O\n0.896581 0.896581 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:26.106573Z",
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"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n4.956982 -0.168591 -0.412461\n-0.260954 6.130285 -0.467696\n-0.069804 -0.473766 8.478466\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.736686 0.542839 0.242719 Li\n0.201694 0.526933 0.816034 Li\n0.362840 0.006222 0.778845 Li\n0.182539 0.225835 0.329148 Mn\n0.796360 0.762020 0.649726 Mn\n0.278149 0.754267 0.419510 P\n0.717508 0.242781 0.564486 P\n0.255296 0.255332 0.060478 C\n0.741391 0.741475 0.937610 C\n0.522847 0.732840 0.835826 O\n0.873127 0.455243 0.654227 O\n0.717153 0.069627 0.681343 O\n0.176789 0.836350 0.581166 O\n0.416561 0.286643 0.522399 O\n0.583075 0.705158 0.444791 O\n0.447948 0.291544 0.181054 O\n0.109467 0.538319 0.341568 O\n0.249434 0.923788 0.301041 O\n0.293662 0.271390 0.918048 O\n0.745017 0.705373 0.076712 O\n0.021196 0.200909 0.109930 O\n0.850410 0.162818 0.412589 O\n0.966767 0.788480 0.867810 O\n",
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{
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"created_at": "2022-09-04T14:38:26.218826Z",
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"structure_string": "Ni12 O14\n1.0\n5.009598 -0.010419 -0.519315\n-1.693125 5.547972 0.028095\n0.039872 0.036733 8.783979\nNi O\n12 14\ndirect\n0.855352 0.212855 0.712350 Ni\n0.991031 0.494073 0.993886 Ni\n0.010177 0.006750 0.996343 Ni\n0.151827 0.791640 0.291831 Ni\n0.299187 0.576161 0.574625 Ni\n0.287505 0.072858 0.573366 Ni\n0.132680 0.278963 0.289371 Ni\n0.571429 0.142857 0.142857 Ni\n0.425187 0.852734 0.860327 Ni\n0.717671 0.432979 0.425389 Ni\n0.843672 0.709553 0.711090 Ni\n0.571430 0.642857 0.142858 Ni\n0.409354 0.119571 0.354262 O\n0.271231 0.315551 0.084080 O\n0.105747 0.543721 0.783581 O\n0.113301 0.007594 0.778238 O\n0.412871 0.586668 0.341262 O\n0.561759 0.876988 0.659659 O\n0.037111 0.741992 0.502134 O\n0.871628 0.970162 0.201635 O\n0.863728 0.458758 0.217883 O\n0.729987 0.699044 0.944454 O\n0.733503 0.166142 0.931453 O\n0.279130 0.826955 0.067833 O\n0.581099 0.408724 0.626056 O\n0.029556 0.278120 0.507476 O\n",
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"structure_string": "Li6 Co6 Ni2 O16\n1.0\n5.609169 0.000124 -0.000218\n2.804581 4.857809 0.000291\n0.000405 -0.000640 9.072579\nLi Co Ni O\n6 6 2 16\ndirect\n0.168939 0.169030 0.447377 Li\n0.168967 0.661983 0.447372 Li\n0.661803 0.169103 0.447364 Li\n0.338165 0.830924 0.947364 Li\n0.831028 0.337978 0.947376 Li\n0.830992 0.830968 0.947374 Li\n0.831471 0.831526 0.214268 Co\n0.336958 0.831528 0.214266 Co\n0.831471 0.337016 0.214269 Co\n0.168489 0.663027 0.714267 Co\n0.168489 0.168518 0.714269 Co\n0.663004 0.168515 0.714265 Co\n0.333319 0.333353 0.991852 Ni\n0.666639 0.666692 0.491854 Ni\n0.314782 0.842628 0.594140 O\n0.842580 0.314831 0.594137 O\n0.516741 0.966456 0.340640 O\n0.666641 0.666692 0.103118 O\n0.516743 0.516810 0.340631 O\n0.685179 0.157420 0.094140 O\n0.483222 0.483229 0.840631 O\n-0.000043 0.000025 0.320607 O\n0.333319 0.333359 0.603118 O\n0.000003 0.000011 0.820607 O\n0.157381 0.685214 0.094136 O\n0.033556 0.483236 0.840635 O\n0.157380 0.157422 0.094139 O\n0.966405 0.516800 0.340634 O\n0.483216 0.033589 0.840642 O\n0.842580 0.842625 0.594139 O\n",
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"structure_string": "Fe6 O6 F6\n1.0\n13.935017 0.096708 0.000000\n-0.070480 4.621538 0.000000\n-0.000000 -0.000000 2.999321\nFe O F\n6 6 6\ndirect\n0.004250 0.002082 -0.000000 Fe\n0.169174 0.424309 0.500000 Fe\n0.338033 0.001868 -0.000000 Fe\n0.505962 0.578785 0.500000 Fe\n0.673477 0.994101 -0.000000 Fe\n0.811021 0.497881 0.500000 Fe\n0.760268 0.299303 -0.000000 O\n0.733926 0.813909 0.500000 O\n0.571764 0.738355 -0.000000 O\n0.398772 0.805280 0.500000 O\n0.273849 0.194358 0.500000 O\n0.099614 0.270162 -0.000000 O\n0.063865 0.763694 0.500000 F\n0.227173 0.691852 -0.000000 F\n0.442021 0.317230 -0.000000 F\n0.599741 0.226608 0.500000 F\n0.900148 0.689013 -0.000000 F\n0.926944 0.191213 0.500000 F\n",
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"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-O-P-Sn",
"density": 3.90592701852546,
"density_atomic": 0.08005434100704983,
"volume": 349.7624194737201,
"volume_molar": 7.522566152246098,
"formula_full": "Li4 Co1 Sn3 P4 O16",
"formula_reduced": "Li4CoSn3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 2.5742147857142856,
"spacegroup": 6
},
{
"id": "jvasp-117287",
"created_at": "2022-09-04T14:38:26.292913Z",
"updated_at": "2022-09-04T14:38:26.292940Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.556827 -0.000335 0.000155\n0.000520 7.498127 -2.554075\n-0.000244 -0.501815 7.816792\nLi V Si O\n4 4 4 16\ndirect\n0.833424 0.972410 0.076309 Li\n0.166577 0.972409 0.576307 Li\n0.338703 0.528870 0.337530 Li\n0.661299 0.528870 0.837530 Li\n0.665172 0.831195 0.648222 V\n0.843748 0.405701 0.442512 V\n0.334829 0.831194 0.148221 V\n0.156255 0.405700 0.942511 V\n0.162987 0.733761 0.790761 Si\n0.837014 0.733761 0.290762 Si\n0.347007 0.244251 0.524780 Si\n0.652995 0.244249 0.024780 Si\n0.818109 0.379300 0.956002 O\n0.181894 0.379300 0.456002 O\n0.306469 0.597335 0.874897 O\n0.693533 0.597335 0.374898 O\n0.228704 0.223279 0.708267 O\n0.771298 0.223280 0.208267 O\n0.887794 0.662596 0.713929 O\n0.850701 0.914000 0.487546 O\n0.318592 0.773593 0.632367 O\n0.681409 0.773592 0.132368 O\n0.611662 0.342083 0.581016 O\n0.388340 0.342082 0.081016 O\n0.340079 0.030440 0.379674 O\n0.149300 0.913999 -0.012455 O\n0.112207 0.662596 0.213929 O\n0.659922 0.030440 0.879675 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.1267614692726147,
"density_atomic": 0.08789254594512272,
"volume": 318.5708150664142,
"volume_molar": 6.851708179849553,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.542246685714286,
"spacegroup": 7
}
]
}