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{
"id": "jvasp-46357",
"created_at": "2022-09-04T14:38:02.656878Z",
"updated_at": "2022-09-04T14:38:02.656889Z",
"structure_string": "Ta2 Fe2 O8\n1.0\n0.000000 4.673026 0.006553\n5.678883 0.000000 0.000000\n0.000000 -0.014900 -5.034771\nTa Fe O\n2 2 8\ndirect\n-0.000000 0.179650 0.750000 Ta\n-0.000000 0.820349 0.250000 Ta\n0.500000 0.667929 0.750000 Fe\n0.500000 0.332070 0.250000 Fe\n0.731467 0.383898 0.917516 O\n0.773980 0.113382 0.420828 O\n0.731467 0.616101 0.417516 O\n0.773980 0.886618 0.920828 O\n0.226021 0.113382 0.079172 O\n0.268534 0.383898 0.582484 O\n0.226021 0.886618 0.579172 O\n0.268534 0.616101 0.082485 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:05.935020Z",
"updated_at": "2022-09-04T14:36:05.935042Z",
"structure_string": "Sc3 Fe1 C4\n1.0\n3.275860 0.000000 -0.857828\n-0.375233 4.088965 -1.432932\n-0.009828 0.015439 6.646287\nSc Fe C\n3 1 4\ndirect\n0.000000 0.500001 0.000000 Sc\n0.188283 0.188283 0.376565 Sc\n0.811718 0.811718 0.623435 Sc\n0.500000 0.000000 -0.000000 Fe\n0.375571 0.210508 0.751143 C\n0.624430 0.789493 0.248858 C\n0.624429 0.459367 0.248857 C\n0.375571 0.540635 0.751143 C\n",
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"spacegroup": 71
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{
"id": "jvasp-50685",
"created_at": "2022-09-04T14:37:28.257081Z",
"updated_at": "2022-09-04T14:37:28.257104Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.372951 0.445241 -0.197559\n2.675782 5.191878 -0.299503\n1.365260 0.864496 5.339288\nLi Cu F\n2 3 8\ndirect\n0.323035 0.421343 0.821264 Li\n0.548603 0.708528 0.126583 Li\n0.054236 0.293008 0.357911 Cu\n-0.008212 0.992706 0.015512 Cu\n0.735580 0.905194 0.598320 Cu\n0.363285 0.128499 0.088234 F\n0.326143 0.228001 0.564660 F\n0.132155 0.813556 0.327358 F\n0.352493 0.717129 0.865494 F\n0.755709 0.309470 0.196383 F\n0.795628 0.162050 0.719797 F\n0.721580 0.662282 0.431055 F\n0.899583 0.658242 0.887437 F\n",
"nsites": 13,
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"elements": [
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"density": 4.090204656595899,
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"volume": 144.73460996122154,
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"formula_full": "Li2 Cu3 F8",
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{
"id": "jvasp-55702",
"created_at": "2022-09-04T14:38:09.751988Z",
"updated_at": "2022-09-04T14:38:09.752008Z",
"structure_string": "Tc2 H8 N2 O8\n1.0\n5.577592 -0.000004 -2.228232\n-0.890169 5.506098 -2.228236\n-0.244490 -0.287187 7.482889\nTc H N O\n2 8 2 8\ndirect\n0.125000 0.375000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.279558 0.207365 0.650712 H\n0.720442 0.792635 0.349288 H\n0.707365 0.871155 0.150712 H\n0.556652 0.220442 0.849288 H\n0.371154 0.943347 0.650712 H\n0.443347 0.779558 0.150712 H\n0.628845 0.056653 0.349288 H\n0.292635 0.128845 0.849288 H\n0.625000 0.875001 0.250000 N\n0.375000 0.125000 0.750000 N\n0.843150 0.416787 0.090272 O\n0.916786 0.747123 0.590272 O\n0.156850 0.583214 0.909727 O\n0.326514 0.656850 0.409728 O\n0.083214 0.252878 0.409728 O\n0.247122 0.173486 0.090272 O\n0.673486 0.343150 0.590272 O\n0.752877 0.826514 0.909728 O\n",
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"elements": [
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"density_atomic": 0.08982031573050454,
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"formula_full": "Tc2 H8 N2 O8",
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{
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"created_at": "2022-09-04T14:38:33.003780Z",
"updated_at": "2022-09-04T14:38:33.003803Z",
"structure_string": "Cr1 Cu1 O2\n1.0\n2.910564 0.005153 5.216017\n1.360792 2.572869 5.216017\n0.008537 0.005153 5.973119\nCr Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500001 Cr\n0.000000 0.000000 0.000000 Cu\n0.891761 0.891756 0.891762 O\n0.108240 0.108241 0.108240 O\n",
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"formula_full": "Cr1 Cu1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-107585",
"created_at": "2022-09-04T14:36:56.486987Z",
"updated_at": "2022-09-04T14:36:56.487013Z",
"structure_string": "Mn2 O2 F2\n1.0\n3.749193 0.000019 -0.000250\n-0.000045 5.602019 -0.000599\n0.000216 0.000407 3.180344\nMn O F\n2 2 2\ndirect\n0.250004 0.169066 0.760659 Mn\n0.749999 0.830939 0.260647 Mn\n0.250000 0.916114 0.200982 O\n0.750000 0.083883 0.700987 O\n0.249999 0.382625 0.288362 F\n0.749996 0.617377 0.788359 F\n",
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"formula_full": "Mn2 O2 F2",
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},
{
"id": "jvasp-101151",
"created_at": "2022-09-04T14:36:40.040876Z",
"updated_at": "2022-09-04T14:36:40.040902Z",
"structure_string": "Mn1 Fe4\n1.0\n10.064481 0.003193 1.621962\n9.803933 2.277686 0.807846\n-0.000555 0.004847 2.429808\nMn Fe\n1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.400775 0.400777 0.599225 Fe\n0.800411 0.800412 0.199589 Fe\n0.199586 0.199589 0.800414 Fe\n0.599223 0.599224 0.400778 Fe\n",
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{
"id": "jvasp-47099",
"created_at": "2022-09-04T14:38:08.616684Z",
"updated_at": "2022-09-04T14:38:08.616712Z",
"structure_string": "Co1 Ag1 O2\n1.0\n0.778498 -1.279775 -2.465357\n5.611593 3.070686 0.177999\n-0.000000 -1.497960 2.465357\nCo Ag O\n1 1 2\ndirect\n0.500000 0.500000 -0.000000 Co\n0.000000 0.000000 0.000000 Ag\n0.114943 0.344831 0.229886 O\n0.885057 0.655169 0.770114 O\n",
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{
"id": "jvasp-30344",
"created_at": "2022-09-04T14:37:06.941113Z",
"updated_at": "2022-09-04T14:37:06.941123Z",
"structure_string": "Mn5 Sn1 O12\n1.0\n2.536610 4.406203 0.481266\n-2.564604 4.409669 0.240633\n0.427070 0.741840 8.992596\nMn Sn O\n5 1 12\ndirect\n0.166928 0.666143 0.500000 Mn\n0.666667 0.666668 0.000000 Mn\n0.333334 0.333331 0.000000 Mn\n0.833073 0.333856 0.500001 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.037299 0.356889 0.887914 O\n0.319592 -0.000000 0.112088 O\n0.605810 0.356889 0.112087 O\n0.798867 0.666859 0.603543 O\n0.131535 -0.000000 0.604977 O\n0.201133 0.333140 0.396457 O\n0.534274 0.666859 0.396457 O\n0.680407 -0.000000 0.887913 O\n0.394190 0.643110 0.887914 O\n0.962702 0.643110 0.112087 O\n0.465727 0.333140 0.603543 O\n0.868464 -0.000000 0.395024 O\n",
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"spacegroup": 12
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{
"id": "jvasp-112574",
"created_at": "2022-09-04T14:38:41.547522Z",
"updated_at": "2022-09-04T14:38:41.547574Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.428340 -0.000000 0.000000\n0.000000 7.428340 0.000000\n-0.000000 -0.000000 4.841892\nSm Be Si O\n4 4 2 14\ndirect\n0.159829 0.340171 0.506047 Sm\n0.840171 0.659829 0.506047 Sm\n0.659829 0.159829 0.493952 Sm\n0.340171 0.840171 0.493952 Sm\n0.635931 0.864069 0.961951 Be\n0.364069 0.135931 0.961951 Be\n0.135931 0.635931 0.038049 Be\n0.864069 0.364069 0.038049 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 -0.000000 Si\n0.578257 0.664061 0.805024 O\n0.835939 0.921743 0.805024 O\n0.421743 0.335939 0.805024 O\n0.164061 0.078257 0.805024 O\n0.921743 0.164061 0.194976 O\n0.078257 0.835939 0.194976 O\n0.500000 0.000000 0.826567 O\n0.141135 0.641135 0.710781 O\n0.358865 0.141135 0.289218 O\n0.641135 0.858865 0.289218 O\n0.335939 0.578257 0.194976 O\n-0.000000 0.500000 0.173433 O\n0.858865 0.358865 0.710781 O\n0.664061 0.421743 0.194976 O\n",
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{
"id": "jvasp-42276",
"created_at": "2022-09-04T14:36:08.594466Z",
"updated_at": "2022-09-04T14:36:08.594492Z",
"structure_string": "Li4 Mn2 Si2 O8\n1.0\n3.865872 3.683457 0.000000\n-3.865872 3.683457 0.000000\n0.000000 0.000000 6.254132\nLi Mn Si O\n4 2 2 8\ndirect\n0.311807 0.688193 0.500000 Li\n0.180635 0.180635 0.750000 Li\n0.819366 0.819366 0.250000 Li\n0.688193 0.311807 0.000000 Li\n0.322621 0.677380 0.000000 Mn\n0.677380 0.322621 0.500000 Mn\n0.173377 0.173377 0.250000 Si\n0.826624 0.826624 0.750000 Si\n0.203541 0.866336 0.255893 O\n0.133664 0.796460 0.744106 O\n0.308662 0.293110 0.032417 O\n0.706891 0.691339 0.967583 O\n0.293110 0.308662 0.467583 O\n0.691339 0.706891 0.532416 O\n0.796460 0.133664 0.755893 O\n0.866336 0.203541 0.244107 O\n",
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"formula_full": "Li4 Mn2 Si2 O8",
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]
}