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{
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"results": [
{
"id": "jvasp-120709",
"created_at": "2022-09-04T14:38:51.832157Z",
"updated_at": "2022-09-04T14:38:51.832183Z",
"structure_string": "Sr1 Mn7 O12\n1.0\n6.060915 -0.000000 -2.142857\n-3.030458 5.248907 -2.142857\n-0.000000 -0.000000 6.428571\nSr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.311233 0.820054 0.131286 O\n0.688768 0.179947 0.868714 O\n0.491180 0.311233 0.179946 O\n0.508821 0.688768 0.820053 O\n0.131286 0.311233 0.820053 O\n0.820054 0.131286 0.311232 O\n0.179947 0.491180 0.311232 O\n0.820054 0.508821 0.688767 O\n0.688768 0.820054 0.508820 O\n0.179947 0.868715 0.688767 O\n0.868715 0.688768 0.179946 O\n0.311233 0.179947 0.491179 O\n",
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{
"id": "jvasp-46801",
"created_at": "2022-09-04T14:38:07.589493Z",
"updated_at": "2022-09-04T14:38:07.589519Z",
"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n5.004693 -0.022078 -0.041574\n2.110849 4.537814 0.041574\n-0.507912 0.800328 9.001447\nLi Mn Cu O\n1 5 2 12\ndirect\n0.920365 0.920364 0.750000 Li\n0.085399 0.085399 0.250000 Mn\n0.423444 0.423444 0.250000 Mn\n0.575756 0.575755 0.750000 Mn\n0.512219 -0.003153 0.510644 Mn\n-0.003153 0.512219 0.989357 Mn\n0.244254 0.244254 0.750000 Cu\n0.753467 0.753466 0.250000 Cu\n0.666031 0.799681 0.885212 O\n0.761672 0.420279 0.144752 O\n0.746932 0.083157 0.355947 O\n0.420280 0.761672 0.355248 O\n0.553034 0.261825 0.636304 O\n0.083158 0.746931 0.144053 O\n0.261825 0.553034 0.863696 O\n0.316931 0.189222 0.122215 O\n0.916900 0.269278 0.861219 O\n0.189222 0.316931 0.377785 O\n0.269278 0.916899 0.638782 O\n0.799682 0.666030 0.614788 O\n",
"nsites": 20,
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"elements": [
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"density": 4.877488330250846,
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"formula_full": "Li1 Mn5 Cu2 O12",
"formula_reduced": "LiMn5(CuO6)2",
"formula_anonymous": "AB2C5D12",
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},
{
"id": "jvasp-46519",
"created_at": "2022-09-04T14:38:15.141367Z",
"updated_at": "2022-09-04T14:38:15.141398Z",
"structure_string": "Li1 Mn4 O8\n1.0\n2.881545 0.001027 0.000690\n-1.438026 -6.926490 -0.276630\n-1.439314 -0.105472 -6.666195\nLi Mn O\n1 4 8\ndirect\n-0.016871 -0.057907 -0.041285 Li\n0.392387 0.533945 0.185243 Mn\n0.202549 0.824859 0.514691 Mn\n0.870748 0.185134 0.490792 Mn\n0.680795 0.474762 0.821256 Mn\n0.878879 0.662483 0.029738 O\n0.581673 0.737881 0.359904 O\n0.836657 0.945461 0.662285 O\n0.894471 0.405908 0.317424 O\n0.180625 0.605541 0.690171 O\n0.240188 0.063832 0.350987 O\n0.492798 0.273569 0.646457 O\n0.197607 0.354179 0.975421 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.430032288844422,
"density_atomic": 0.0977809350032307,
"volume": 132.9502525167148,
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"formula_full": "Li1 Mn4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 8
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{
"id": "jvasp-38624",
"created_at": "2022-09-04T14:38:00.296322Z",
"updated_at": "2022-09-04T14:38:00.296349Z",
"structure_string": "Ni1 As1 O3\n1.0\n3.711713 0.000000 -0.000000\n0.000000 3.711713 0.000000\n-0.000000 0.000000 3.711713\nNi As O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"volume": 51.13557737445355,
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"formula_full": "Ni1 As1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-34785",
"created_at": "2022-09-04T14:37:08.572964Z",
"updated_at": "2022-09-04T14:37:08.572986Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n4.289838 -0.050717 5.805327\n1.875664 3.858388 5.805327\n-0.082122 -0.050717 7.217880\nK Na B H\n1 1 2 8\ndirect\n0.500000 0.499999 0.500001 K\n0.000000 0.000000 0.000000 Na\n0.738444 0.738443 0.738445 B\n0.261556 0.261556 0.261556 B\n0.677646 0.677644 0.677646 H\n0.322355 0.322354 0.322355 H\n0.468828 0.904852 0.904854 H\n0.904854 0.468826 0.904854 H\n0.904853 0.904852 0.468829 H\n0.095146 0.531172 0.095147 H\n0.095147 0.095146 0.531172 H\n0.531173 0.095146 0.095147 H\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.09777528072772952,
"volume": 122.73040701786238,
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"formula_full": "K1 Na1 B2 H8",
"formula_reduced": "KNa(BH4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 166
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{
"id": "jvasp-52229",
"created_at": "2022-09-04T14:37:00.953980Z",
"updated_at": "2022-09-04T14:37:00.953991Z",
"structure_string": "Li6 Cu2 F12\n1.0\n5.893511 0.002436 0.002494\n-0.129821 5.892082 0.002494\n-0.129821 -0.132767 5.890587\nLi Cu F\n6 2 12\ndirect\n0.066756 0.249200 0.556501 Li\n0.249200 0.556501 0.066755 Li\n0.443499 0.933244 0.750799 Li\n0.556501 0.066756 0.249200 Li\n0.750800 0.443499 0.933244 Li\n0.933245 0.750800 0.443498 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.806630 0.452669 0.599448 F\n0.694843 0.076607 0.917740 F\n0.599448 0.806629 0.452668 F\n0.547331 0.400552 0.193370 F\n0.452669 0.599448 0.806629 F\n0.082261 0.305157 0.923393 F\n0.305158 0.923393 0.082260 F\n0.193371 0.547331 0.400552 F\n0.917740 0.694843 0.076606 F\n0.076608 0.917739 0.694842 F\n0.400552 0.193370 0.547331 F\n0.923393 0.082261 0.305157 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.220462359851523,
"density_atomic": 0.0977724059095744,
"volume": 204.55669280039157,
"volume_molar": 6.159345987220183,
"formula_full": "Li6 Cu2 F12",
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"formula_anonymous": "AB3C6",
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{
"id": "jvasp-111144",
"created_at": "2022-09-04T14:38:38.330811Z",
"updated_at": "2022-09-04T14:38:38.330831Z",
"structure_string": "Mn1 Co1 O4\n1.0\n2.845711 0.000000 0.000000\n-0.000000 4.633792 1.652731\n-0.000000 0.093575 4.687625\nMn Co O\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.241834 0.282596 O\n0.500000 0.735964 0.286380 O\n0.500000 0.264037 0.713620 O\n0.000000 0.758166 0.717405 O\n",
"nsites": 6,
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],
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"volume": 61.37295091183897,
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"formula_full": "Mn1 Co1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 10
},
{
"id": "jvasp-30202",
"created_at": "2022-09-04T14:37:10.449216Z",
"updated_at": "2022-09-04T14:37:10.449236Z",
"structure_string": "Lu4 H12 O12\n1.0\n5.760229 0.000000 0.488258\n0.000000 10.176132 0.000000\n0.423003 0.000000 4.921959\nLu H O\n4 12 12\ndirect\n0.093824 0.340013 0.947243 Lu\n0.406175 0.840013 0.052757 Lu\n0.593824 0.159987 0.947244 Lu\n0.906175 0.659987 0.052757 Lu\n0.865302 0.194095 0.369269 H\n0.843028 0.930700 0.797941 H\n0.698069 0.865144 0.444875 H\n0.656971 0.430700 0.202060 H\n0.634697 0.694095 0.630732 H\n0.801931 0.365144 0.555126 H\n0.343028 0.569299 0.797941 H\n0.301931 0.134856 0.555126 H\n0.198069 0.634856 0.444874 H\n0.156971 0.069299 0.202060 H\n0.134697 0.805905 0.630731 H\n0.365302 0.305905 0.369269 H\n0.667358 0.794698 0.317500 O\n0.832641 0.294698 0.682501 O\n0.606896 0.672087 0.829259 O\n0.682360 0.962954 0.786874 O\n0.317639 0.037046 0.213126 O\n0.332641 0.205302 0.682501 O\n0.167358 0.705301 0.317499 O\n0.106896 0.827913 0.829259 O\n0.182360 0.537045 0.786874 O\n0.893103 0.172087 0.170741 O\n0.393103 0.327913 0.170741 O\n0.817640 0.462954 0.213126 O\n",
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],
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"formula_full": "Lu4 H12 O12",
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{
"id": "jvasp-78733",
"created_at": "2022-09-04T14:36:41.793653Z",
"updated_at": "2022-09-04T14:36:41.793682Z",
"structure_string": "Fe1\n1.0\n-1.722934 -1.722934 0.000000\n-1.722934 -0.000000 -1.722934\n0.000000 -1.722934 -1.722934\nFe\n1\ndirect\n0.000000 0.000000 0.000000 Fe\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:01.458436Z",
"updated_at": "2022-09-04T14:37:01.458455Z",
"structure_string": "Li1 Co1 Cu1 O4\n1.0\n2.782849 0.000000 0.000000\n-0.000000 4.668552 2.427793\n-0.000000 0.328788 5.682959\nLi Co Cu O\n1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.764814 0.727867 O\n0.500000 0.228445 0.671779 O\n0.000000 0.235186 0.272133 O\n0.500000 0.771555 0.328221 O\n",
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"formula_full": "Li1 Co1 Cu1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 10
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{
"id": "jvasp-50342",
"created_at": "2022-09-04T14:35:41.570231Z",
"updated_at": "2022-09-04T14:35:41.570264Z",
"structure_string": "Na2 Cu6 O8\n1.0\n5.470205 0.000000 -0.000000\n-0.000000 5.470205 -0.000000\n-0.000000 0.000000 5.470205\nNa Cu O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.250000 Cu\n0.000000 0.500000 0.749999 Cu\n0.250000 0.000000 0.500000 Cu\n0.500000 0.250000 0.000000 Cu\n0.500000 0.749999 0.000000 Cu\n0.749999 0.000000 0.500000 Cu\n0.250000 0.250000 0.250000 O\n0.250000 0.749999 0.250000 O\n0.250000 0.250000 0.749999 O\n0.250000 0.749999 0.749999 O\n0.749999 0.250000 0.250000 O\n0.749999 0.250000 0.749999 O\n0.749999 0.749999 0.250000 O\n0.749999 0.749999 0.749999 O\n",
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"volume": 163.68572504313886,
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"formula_full": "Na2 Cu6 O8",
"formula_reduced": "NaCu3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 223
},
{
"id": "jvasp-42929",
"created_at": "2022-09-04T14:38:12.289362Z",
"updated_at": "2022-09-04T14:38:12.289377Z",
"structure_string": "Co6 O4 F8\n1.0\n0.000000 5.438086 0.061405\n4.501763 0.000000 0.000000\n0.000000 -0.359420 -7.526320\nCo O F\n6 4 8\ndirect\n0.568962 0.489325 0.851098 Co\n0.902315 0.526733 0.173712 Co\n0.223989 0.487018 0.500905 Co\n0.776012 0.987017 0.499095 Co\n0.431038 0.989325 0.148903 Co\n0.097686 0.026734 0.826289 Co\n0.619684 0.690872 0.069895 O\n0.951218 0.693436 0.396235 O\n0.048783 0.193436 0.603765 O\n0.380316 0.190872 0.930106 O\n0.790160 0.793297 0.748003 F\n0.715872 0.218324 0.268769 F\n0.548117 0.302576 0.602793 F\n0.893997 0.298416 0.941144 F\n0.209841 0.293298 0.251998 F\n0.284129 0.718324 0.731232 F\n0.106004 0.798416 0.058856 F\n0.451884 0.802576 0.397207 F\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Co6 O4 F8",
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"spacegroup": 4
}
]
}