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{
"id": "jvasp-112300",
"created_at": "2022-09-04T14:38:26.140315Z",
"updated_at": "2022-09-04T14:38:26.140341Z",
"structure_string": "Lu10 Ga6\n1.0\n8.367044 0.000000 0.000000\n-4.183523 7.246072 0.000000\n-0.000000 -0.000000 6.279703\nLu Ga\n10 6\ndirect\n0.666666 0.333333 -0.000000 Lu\n0.333333 0.666666 -0.000000 Lu\n0.333333 0.666666 0.500000 Lu\n0.666666 0.333333 0.500000 Lu\n0.757507 0.757507 0.750000 Lu\n0.242492 -0.000000 0.750000 Lu\n0.000000 0.242492 0.750000 Lu\n0.242492 0.242492 0.250000 Lu\n0.757507 -0.000000 0.250000 Lu\n0.000000 0.757507 0.250000 Lu\n0.399834 0.399834 0.750000 Ga\n0.600165 -0.000000 0.750000 Ga\n0.000000 0.600166 0.750000 Ga\n0.600166 0.600166 0.250000 Ga\n0.399834 -0.000000 0.250000 Ga\n0.000000 0.399834 0.250000 Ga\n",
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{
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"updated_at": "2022-09-04T14:38:26.140253Z",
"structure_string": "Ga18 Rh4\n1.0\n6.465560 0.000000 0.000000\n0.000000 6.476755 0.340012\n-0.000000 -0.052518 8.917440\nGa Rh\n18 4\ndirect\n0.500000 -0.000000 0.500000 Ga\n0.604853 0.202756 0.957580 Ga\n0.104853 0.797244 0.542420 Ga\n0.395147 0.797245 0.042420 Ga\n0.895147 0.202756 0.457580 Ga\n0.197587 0.396508 0.004879 Ga\n0.697587 0.603493 0.495121 Ga\n0.802413 0.603493 0.995121 Ga\n0.284430 0.101757 0.772821 Ga\n0.302413 0.396507 0.504879 Ga\n0.715570 0.898243 0.227178 Ga\n0.215570 0.101757 0.272821 Ga\n0.990502 0.398609 0.727739 Ga\n0.490502 0.601391 0.772260 Ga\n0.009498 0.601391 0.272260 Ga\n0.509498 0.398609 0.227739 Ga\n0.000000 0.000000 0.000000 Ga\n0.784430 0.898243 0.727178 Ga\n0.128311 0.739593 0.831110 Rh\n0.871689 0.260407 0.168890 Rh\n0.371689 0.739593 0.331110 Rh\n0.628311 0.260407 0.668890 Rh\n",
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"elements": [
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{
"id": "jvasp-112358",
"created_at": "2022-09-04T14:38:26.137711Z",
"updated_at": "2022-09-04T14:38:26.137733Z",
"structure_string": "Li4 Ti4 Cr4 O16\n1.0\n4.950625 0.000011 -0.000001\n-0.000031 9.571740 -0.000007\n-0.000002 0.000003 5.926722\nLi Ti Cr O\n4 4 4 16\ndirect\n0.559924 0.966907 0.125000 Li\n0.559925 0.966907 0.625000 Li\n0.940074 0.466907 0.125000 Li\n0.940075 0.466907 0.624999 Li\n0.504890 0.643328 0.124999 Ti\n0.504890 0.643328 0.625000 Ti\n0.995109 0.143328 0.125000 Ti\n0.995109 0.143328 0.624999 Ti\n0.008287 0.862041 0.875000 Cr\n0.491714 0.362041 0.375000 Cr\n0.008287 0.862041 0.374999 Cr\n0.491714 0.362041 0.874999 Cr\n0.205569 0.214401 0.875000 O\n0.205570 0.214401 0.375000 O\n0.720411 0.285074 0.624999 O\n0.720411 0.285075 0.125000 O\n0.779589 0.785074 0.625000 O\n0.779588 0.785074 0.125000 O\n0.788624 0.037273 0.875000 O\n0.309391 0.457974 0.624999 O\n0.711376 0.537272 0.875000 O\n0.711376 0.537273 0.374999 O\n0.190610 0.957974 0.625000 O\n0.190610 0.957974 0.124999 O\n0.294431 0.714402 0.375000 O\n0.309390 0.457974 0.125000 O\n0.788623 0.037273 0.375000 O\n0.294430 0.714401 0.875000 O\n",
"nsites": 28,
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"O"
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"formula_full": "Li4 Ti4 Cr4 O16",
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"spacegroup": 26
},
{
"id": "jvasp-117331",
"created_at": "2022-09-04T14:38:26.135918Z",
"updated_at": "2022-09-04T14:38:26.135939Z",
"structure_string": "Lu3 Al9 Ni6\n1.0\n8.906755 -0.000000 0.000000\n-4.453377 7.713476 0.000000\n-0.000000 -0.000000 4.034384\nLu Al Ni\n3 9 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666666 0.333334 0.500000 Lu\n0.333333 0.666667 0.500000 Lu\n-0.000000 0.703028 0.500000 Al\n0.703027 0.000000 0.500000 Al\n0.296972 0.296973 0.500000 Al\n0.296972 0.000000 0.500000 Al\n-0.000000 0.296973 0.500000 Al\n-0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.500000 0.500000 -0.000000 Al\n0.703027 0.703028 0.500000 Al\n0.635157 0.817578 -0.000000 Ni\n0.817577 0.182422 -0.000000 Ni\n0.817577 0.635157 -0.000000 Ni\n0.364843 0.182422 -0.000000 Ni\n0.182422 0.817578 -0.000000 Ni\n0.182422 0.364843 -0.000000 Ni\n",
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"volume": 277.17041469687024,
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"formula_full": "Lu3 Al9 Ni6",
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{
"id": "jvasp-117328",
"created_at": "2022-09-04T14:38:26.128219Z",
"updated_at": "2022-09-04T14:38:26.128247Z",
"structure_string": "Tb6 Ni1 Br10\n1.0\n7.173240 -0.014649 -0.902904\n-2.892420 8.061175 -2.903176\n-0.017298 -0.016241 9.039724\nTb Ni Br\n6 1 10\ndirect\n0.120055 0.039499 0.750387 Tb\n0.879945 0.960502 0.249613 Tb\n0.977078 0.301293 0.095468 Tb\n0.022922 0.698708 0.904532 Tb\n0.365426 0.139309 0.179667 Tb\n0.634574 0.860691 0.820333 Tb\n0.000000 0.000000 0.000000 Ni\n0.200544 0.727934 0.637514 Br\n0.799456 0.272067 0.362486 Br\n0.730012 0.915121 0.535401 Br\n0.269988 0.084879 0.464598 Br\n0.448692 0.816886 0.089069 Br\n0.373621 0.470784 0.276988 Br\n0.089141 0.369531 0.818487 Br\n0.551308 0.183114 0.910931 Br\n0.626379 0.529217 0.723012 Br\n0.910859 0.630469 0.181513 Br\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.763780698409911,
"density_atomic": 0.03257769565808606,
"volume": 521.8294190731215,
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"formula_full": "Tb6 Ni1 Br10",
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"spacegroup": 2
},
{
"id": "jvasp-112298",
"created_at": "2022-09-04T14:38:26.126018Z",
"updated_at": "2022-09-04T14:38:26.126044Z",
"structure_string": "Ba2 Sm2 Co4 O12\n1.0\n3.866696 -0.000000 0.000000\n0.000000 7.607637 0.000000\n-0.000000 -0.000000 7.735334\nBa Sm Co O\n2 2 4 12\ndirect\n0.500000 0.000000 0.250001 Ba\n0.500000 0.000000 0.749999 Ba\n0.500000 0.500000 0.250004 Sm\n0.500000 0.500000 0.749996 Sm\n-0.000000 0.748646 0.500000 Co\n-0.000000 0.251354 0.500000 Co\n-0.000000 0.748641 -0.000000 Co\n-0.000000 0.251359 -0.000000 Co\n-0.000000 0.722328 0.750000 O\n-0.000000 0.722328 0.249999 O\n0.500000 0.277669 0.500000 O\n0.500000 0.722332 0.500000 O\n0.500000 0.277650 -0.000000 O\n0.000000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.277672 0.750000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.722350 -0.000000 O\n-0.000000 0.277672 0.249999 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.0878943814014788,
"volume": 227.5458303602499,
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"formula_full": "Ba2 Sm2 Co4 O12",
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"spacegroup": 123
},
{
"id": "jvasp-117315",
"created_at": "2022-09-04T14:38:26.124061Z",
"updated_at": "2022-09-04T14:38:26.124081Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
"nsites": 24,
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],
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"volume": 198.13075037092426,
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"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 6
},
{
"id": "jvasp-112280",
"created_at": "2022-09-04T14:38:26.122536Z",
"updated_at": "2022-09-04T14:38:26.122561Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.821930 -0.040748 0.267358\n-0.000828 4.864060 0.737525\n0.067410 0.208889 14.436653\nLi Mn Co O\n7 2 3 12\ndirect\n0.091030 0.418528 0.817339 Li\n0.743228 0.762733 0.514699 Li\n0.412113 0.079397 0.175876 Li\n0.595904 0.909154 0.807534 Li\n0.246717 0.252837 0.507681 Li\n0.912089 0.579320 0.175917 Li\n0.168327 0.833515 0.663607 Li\n-0.000463 -0.004152 0.001162 Mn\n0.499601 0.496489 0.001032 Mn\n0.332082 0.669414 0.335112 Co\n0.831969 0.169044 0.335334 Co\n0.668263 0.334432 0.663776 Co\n0.797543 0.470026 0.403741 O\n0.536194 0.197709 0.928373 O\n0.205390 0.526247 0.590011 O\n0.869327 0.872079 0.261105 O\n0.036688 0.699146 0.927394 O\n0.707042 0.069751 0.586462 O\n0.369244 0.371232 0.261277 O\n0.628588 0.599157 0.742826 O\n0.296994 0.968090 0.404812 O\n0.960923 0.292627 0.077847 O\n0.130331 0.141127 0.739126 O\n0.460864 0.792098 0.077959 O\n",
"nsites": 24,
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],
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"density": 4.430070129080204,
"density_atomic": 0.12143717268693799,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-111375",
"created_at": "2022-09-04T14:38:26.121175Z",
"updated_at": "2022-09-04T14:38:26.121196Z",
"structure_string": "Cr1 Ru1\n1.0\n2.663660 -0.000000 0.000000\n-1.331830 2.306797 0.000000\n-0.000000 0.000000 4.180315\nCr Ru\n1 1\ndirect\n0.666667 0.333334 -0.000000 Cr\n0.333334 0.666667 0.499999 Ru\n",
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"spacegroup": 187
},
{
"id": "jvasp-117286",
"created_at": "2022-09-04T14:38:26.120607Z",
"updated_at": "2022-09-04T14:38:26.120635Z",
"structure_string": "Li2 Mn4 F12\n1.0\n4.680163 0.000000 0.000000\n0.000000 4.680163 0.000000\n-0.000000 -0.000000 9.474983\nLi Mn F\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.165671 Mn\n0.000000 0.000000 0.334329 Mn\n0.000000 0.000000 0.665670 Mn\n0.500000 0.500000 0.834329 Mn\n0.202453 0.202453 0.828820 F\n0.702452 0.297547 0.671179 F\n0.297547 0.702452 0.671179 F\n0.801414 0.801414 0.500000 F\n0.198585 0.198585 0.500000 F\n0.797547 0.797547 0.171179 F\n0.297547 0.702452 0.328820 F\n0.797547 0.797547 0.828820 F\n0.202453 0.202453 0.171179 F\n0.301415 0.698585 -0.000000 F\n0.702452 0.297547 0.328820 F\n0.698585 0.301415 -0.000000 F\n",
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],
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"volume": 207.53932370300427,
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"formula_full": "Li2 Mn4 F12",
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"spacegroup": 136
},
{
"id": "jvasp-114137",
"created_at": "2022-09-04T14:38:26.120478Z",
"updated_at": "2022-09-04T14:38:26.120504Z",
"structure_string": "C1 I1 N1\n1.0\n3.320645 1.917175 1.953455\n-3.320645 1.917175 1.953455\n-0.000000 -3.834351 1.953455\nC I N\n1 1 1\ndirect\n0.342538 0.342538 0.342537 C\n-0.004129 -0.004129 -0.004129 I\n0.541591 0.541591 0.541589 N\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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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 33
}
]
}