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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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{
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"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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{
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"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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"volume": 44.531823330213165,
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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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"density_atomic": 0.08982031573050454,
"volume": 222.66677463044869,
"volume_molar": 6.704653296998795,
"formula_full": "Tc2 H8 N2 O8",
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"formula_anonymous": "ABC4D4",
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"spacegroup": 88
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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",
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"elements": [
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"volume": 144.73460996122154,
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"formula_full": "Li2 Cu3 F8",
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"id": "jvasp-85896",
"created_at": "2022-09-04T14:36:07.795395Z",
"updated_at": "2022-09-04T14:36:07.795416Z",
"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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"volume": 89.06916469292173,
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"formula_full": "Sc3 Fe1 C4",
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"spacegroup": 71
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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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"formula_full": "Sc3 Fe1 C4",
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"spacegroup": 71
},
{
"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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"elements": [
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"volume": 133.6100228391547,
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"formula_full": "Ta2 Fe2 O8",
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"spacegroup": 13
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{
"id": "jvasp-30532",
"created_at": "2022-09-04T14:37:16.688503Z",
"updated_at": "2022-09-04T14:37:16.688525Z",
"structure_string": "Mn8 Zn2 O18\n1.0\n4.441758 0.000080 0.000122\n0.000253 8.377793 0.000055\n0.000467 0.000058 8.377993\nMn Zn O\n8 2 18\ndirect\n0.580019 0.533561 0.340326 Mn\n0.419981 0.840331 0.466441 Mn\n0.580035 0.340331 0.966435 Mn\n0.419961 0.033559 0.840331 Mn\n0.580039 0.966442 0.159669 Mn\n0.580016 0.159668 0.533559 Mn\n0.419982 0.466438 0.659671 Mn\n0.419970 0.659670 0.033562 Mn\n0.969842 0.749993 0.750008 Zn\n0.030159 0.250006 0.249993 Zn\n0.551638 0.857339 0.956282 O\n0.551634 0.543724 0.857334 O\n0.448369 0.456277 0.142662 O\n0.448353 0.357341 0.456284 O\n0.448365 0.142662 0.043718 O\n0.448368 0.043722 0.357341 O\n0.946886 0.181433 0.484123 O\n0.946900 0.015881 0.181428 O\n0.053104 0.515870 0.681438 O\n0.946899 0.318569 0.015863 O\n0.053111 0.818566 0.515879 O\n0.053101 0.984120 0.818573 O\n0.551646 0.642657 0.543713 O\n0.053103 0.681432 0.984134 O\n0.500000 0.250000 0.750000 O\n0.499999 0.750001 0.249998 O\n0.946897 0.484128 0.318559 O\n0.551630 0.956277 0.642659 O\n",
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{
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"created_at": "2022-09-04T14:38:53.151180Z",
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"structure_string": "Sc2 O2 F2\n1.0\n3.606869 0.000000 -0.000000\n0.000000 3.606869 0.000000\n0.000000 0.000000 5.135214\nSc O F\n2 2 2\ndirect\n0.000000 0.499999 0.707878 Sc\n0.499999 0.000000 0.292120 Sc\n0.499999 0.499999 0.499999 O\n0.000000 0.000000 0.499999 O\n0.000000 0.000000 0.000000 F\n0.499999 0.499999 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:36:42.962608Z",
"updated_at": "2022-09-04T14:36:42.962632Z",
"structure_string": "Ga1 Sb1 O4\n1.0\n4.637946 0.014613 0.000000\n-0.176302 4.634617 0.000000\n-0.000000 -0.000000 3.107660\nGa Sb O\n1 1 4\ndirect\n0.500001 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Sb\n0.195384 0.804617 0.500000 O\n0.804617 0.195383 0.500000 O\n0.307464 0.307464 -0.000000 O\n0.692537 0.692536 -0.000000 O\n",
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},
{
"id": "jvasp-118329",
"created_at": "2022-09-04T14:38:32.871231Z",
"updated_at": "2022-09-04T14:38:32.871255Z",
"structure_string": "Tc2 O3 F1\n1.0\n2.788837 0.000000 0.000000\n0.000000 3.365039 3.559559\n0.000000 -3.365039 3.559559\nTc O F\n2 3 1\ndirect\n0.000000 0.020872 0.020872 Tc\n0.500001 0.482083 0.482083 Tc\n0.500001 0.214818 0.214818 O\n0.000000 0.286049 0.714206 O\n0.000000 0.714206 0.286049 O\n0.500001 0.781973 0.781973 F\n",
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}
]
}