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{
"id": "jvasp-30574",
"created_at": "2022-09-04T14:36:46.713622Z",
"updated_at": "2022-09-04T14:36:46.713644Z",
"structure_string": "Mg1 Cr2 F12\n1.0\n4.358642 0.045101 2.878813\n3.102081 8.222809 5.790963\n0.080802 0.075543 5.260293\nMg Cr F\n1 2 12\ndirect\n0.499999 0.750000 0.500000 Mg\n0.007745 0.012420 0.976084 Cr\n-0.007746 0.487579 0.023916 Cr\n0.376043 0.049362 0.762248 F\n0.352401 0.555630 0.771710 F\n0.088692 0.384602 0.374873 F\n0.114738 0.884480 0.352684 F\n0.224753 0.317614 0.911622 F\n0.235902 0.821064 0.884848 F\n0.911307 0.115398 0.625126 F\n0.885261 0.615520 0.647315 F\n0.623956 0.450637 0.237752 F\n0.647598 0.944370 0.228289 F\n0.775246 0.182385 0.088378 F\n0.764097 0.678936 0.115151 F\n",
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{
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"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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{
"id": "jvasp-42445",
"created_at": "2022-09-04T14:37:29.847442Z",
"updated_at": "2022-09-04T14:37:29.847466Z",
"structure_string": "V4 O3 F9\n1.0\n5.039070 0.013136 -0.002963\n2.464619 4.688425 0.026788\n2.280603 1.770066 8.358912\nV O F\n4 3 9\ndirect\n0.754270 0.754071 0.758926 V\n0.514858 0.514512 0.504355 V\n0.245337 0.245041 0.236433 V\n0.995010 0.995026 0.999311 V\n0.836522 0.835637 0.915082 O\n0.172902 0.170438 0.083529 O\n0.661744 0.662746 0.582075 O\n0.323590 0.328701 0.421302 F\n0.319688 0.942062 0.818633 F\n0.752678 0.382666 0.882408 F\n0.745741 0.114771 0.611801 F\n0.812654 0.449574 0.314363 F\n0.181662 0.545545 0.679762 F\n0.250050 0.880992 0.381644 F\n0.249313 0.620096 0.123630 F\n0.683967 0.058142 0.186748 F\n",
"nsites": 16,
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"elements": [
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"formula_full": "V4 O3 F9",
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"formula_anonymous": "A3B4C9",
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{
"id": "jvasp-98228",
"created_at": "2022-09-04T14:35:54.361437Z",
"updated_at": "2022-09-04T14:35:54.361456Z",
"structure_string": "Nb6 Si7 Ni16\n1.0\n6.896268 0.000000 3.981562\n2.298756 6.501863 3.981562\n0.000000 0.000000 7.963124\nNb Si Ni\n6 7 16\ndirect\n0.797518 0.202482 0.202482 Nb\n0.202483 0.202482 0.797517 Nb\n0.797518 0.202482 0.797517 Nb\n0.202483 0.797517 0.202482 Nb\n0.202483 0.797517 0.797517 Nb\n0.797518 0.797517 0.202482 Nb\n0.500001 0.500000 0.499999 Si\n0.500000 -0.000000 0.500000 Si\n0.000000 0.500000 -0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500001 0.500000 -0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.832125 0.832123 0.503628 Ni\n0.167876 0.167876 0.167876 Ni\n0.616575 0.616574 0.616573 Ni\n0.383426 0.383426 0.849721 Ni\n0.383427 0.849722 0.383425 Ni\n0.616574 0.150278 0.616573 Ni\n0.150278 0.616574 0.616573 Ni\n0.616575 0.616574 0.150277 Ni\n0.832125 0.832123 0.832123 Ni\n0.167876 0.167876 0.496371 Ni\n0.167877 0.496371 0.167876 Ni\n0.496372 0.167876 0.167876 Ni\n0.832124 0.503628 0.832123 Ni\n0.503629 0.832123 0.832123 Ni\n0.849723 0.383426 0.383425 Ni\n0.383426 0.383426 0.383425 Ni\n",
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{
"id": "jvasp-119334",
"created_at": "2022-09-04T14:38:50.830319Z",
"updated_at": "2022-09-04T14:38:50.830338Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.058270 -0.069523 -0.943272\n1.219624 4.909512 0.943318\n-0.021264 0.027361 10.880660\nLi Mn O F\n4 4 2 12\ndirect\n0.432597 0.910907 0.709393 Li\n0.089095 0.567406 0.209393 Li\n0.109479 0.484754 0.801882 Li\n0.515247 0.890518 0.301884 Li\n0.085655 0.587844 0.499582 Mn\n0.678542 0.420159 0.940283 Mn\n0.412154 0.914347 0.999583 Mn\n0.579838 0.321457 0.440284 Mn\n0.345453 0.648014 0.918559 O\n0.351986 0.654548 0.418559 O\n0.858824 0.554698 0.341402 F\n0.356518 0.251620 0.293848 F\n0.018835 0.191847 0.946389 F\n0.356915 0.180780 0.562844 F\n0.445301 0.141175 0.841402 F\n0.219165 0.666360 0.657734 F\n0.333639 0.780836 0.157734 F\n0.748377 0.643480 0.793847 F\n0.839419 0.404413 0.578086 F\n0.819221 0.643089 0.062844 F\n0.595587 0.160586 0.078086 F\n0.808152 -0.018836 0.446389 F\n",
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"formula_full": "Li4 Mn4 O2 F12",
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{
"id": "jvasp-14580",
"created_at": "2022-09-04T14:35:52.142053Z",
"updated_at": "2022-09-04T14:35:52.142070Z",
"structure_string": "B2 Mo4\n1.0\n4.430029 0.017111 -1.238387\n-2.546912 3.624733 -1.238387\n-0.008848 -0.017111 4.599857\nB Mo\n2 4\ndirect\n0.750000 0.749999 -0.000001 B\n0.250000 0.250000 -0.000000 B\n0.830355 0.669645 0.499999 Mo\n0.330355 0.830354 0.160708 Mo\n0.169645 0.330355 0.500000 Mo\n0.669645 0.169645 0.839291 Mo\n",
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},
{
"id": "jvasp-9750",
"created_at": "2022-09-04T14:38:13.245199Z",
"updated_at": "2022-09-04T14:38:13.245215Z",
"structure_string": "Ho2 Ta2 O8\n1.0\n0.000000 5.127251 -0.002235\n5.451736 0.000000 0.000000\n0.000000 -0.597133 -5.285626\nHo Ta O\n2 2 8\ndirect\n0.000000 0.765008 0.250000 Ho\n0.000000 0.234993 0.750001 Ho\n0.500000 0.697028 0.750001 Ta\n0.500000 0.302973 0.250001 Ta\n0.265993 0.561849 0.991186 O\n0.734008 0.561849 0.508816 O\n0.734008 0.438152 0.008816 O\n0.265993 0.438152 0.491186 O\n0.750151 0.079758 0.402789 O\n0.249849 0.079758 0.097213 O\n0.249849 0.920243 0.597213 O\n0.750152 0.920243 0.902789 O\n",
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{
"id": "jvasp-13868",
"created_at": "2022-09-04T14:37:16.389559Z",
"updated_at": "2022-09-04T14:37:16.389580Z",
"structure_string": "Na6 Si3 F18\n1.0\n4.620854 -8.003552 -0.000000\n4.620854 8.003552 0.000000\n-0.000000 0.000000 4.494578\nNa Si F\n6 3 18\ndirect\n0.656637 0.656637 0.000000 Na\n0.343362 -0.000000 0.000000 Na\n-0.000000 0.343362 0.000000 Na\n0.343362 0.343362 0.000000 Na\n0.656637 -0.000000 0.000000 Na\n-0.000000 0.656637 0.000000 Na\n0.333333 0.666667 0.497081 Si\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 0.502920 Si\n0.089186 0.910813 0.786000 F\n0.244837 0.755162 0.279087 F\n0.910813 0.089186 0.214001 F\n0.178371 0.089186 0.214001 F\n0.910813 0.821628 0.214001 F\n0.089186 0.178371 0.786000 F\n0.821628 0.910813 0.786000 F\n0.755162 0.510325 0.720913 F\n0.156245 0.578123 0.716084 F\n0.755162 0.244837 0.720913 F\n0.421876 0.578123 0.716084 F\n0.510325 0.755162 0.279087 F\n0.421876 0.843754 0.716084 F\n0.578123 0.156245 0.283916 F\n0.843754 0.421876 0.283916 F\n0.578123 0.421876 0.283916 F\n0.489674 0.244837 0.720913 F\n0.244837 0.489674 0.279087 F\n",
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{
"id": "jvasp-9142",
"created_at": "2022-09-04T14:38:19.103727Z",
"updated_at": "2022-09-04T14:38:19.103757Z",
"structure_string": "In2 Si2 O7\n1.0\n4.709722 0.003431 -0.646984\n-0.946602 5.229805 -1.400908\n0.004690 0.004091 5.496310\nIn Si O\n2 2 7\ndirect\n0.000000 0.307255 0.692745 In\n0.000000 0.692744 0.307255 In\n0.410783 0.220341 0.220342 Si\n0.589217 0.779657 0.779658 Si\n0.780424 0.921051 0.608440 O\n0.219576 0.391560 0.078948 O\n0.219575 0.078948 0.391560 O\n0.780424 0.608439 0.921053 O\n0.500000 -0.000000 0.000000 O\n0.282347 0.609600 0.609600 O\n0.717653 0.390399 0.390400 O\n",
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{
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"created_at": "2022-09-04T14:36:32.775343Z",
"updated_at": "2022-09-04T14:36:32.775370Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n4.696726 0.000073 -2.711590\n1.565656 4.834157 -2.711375\n-0.000057 -0.000268 5.423273\nZr Mn O\n2 2 6\ndirect\n0.796788 0.609581 0.203154 Zr\n0.296790 0.109577 0.703150 Zr\n0.515935 0.452160 0.484013 Mn\n0.015915 0.952169 0.984007 Mn\n0.188559 0.312968 0.417214 O\n0.915695 0.312947 0.811395 O\n0.415694 0.812955 0.917204 O\n0.582753 0.312944 0.084244 O\n0.082729 0.812964 0.311384 O\n0.688547 0.812936 0.584240 O\n",
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"volume": 123.13020333627112,
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"formula_full": "Zr2 Mn2 O6",
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},
{
"id": "jvasp-44228",
"created_at": "2022-09-04T14:38:08.855719Z",
"updated_at": "2022-09-04T14:38:08.855743Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n5.423345 0.000042 0.000395\n2.711633 4.696771 0.000115\n2.711257 1.565696 4.834287\nZr Mn O\n2 2 6\ndirect\n0.203152 0.203213 0.390412 Zr\n0.703148 0.703220 0.890415 Zr\n0.983997 0.984083 0.047842 Mn\n0.484002 0.484051 0.547868 Mn\n0.417237 0.811434 0.687021 O\n0.811395 0.084292 0.687052 O\n0.917216 0.584310 0.187034 O\n0.084235 0.417253 0.687061 O\n0.311381 0.917288 0.187022 O\n0.584236 0.311460 0.187062 O\n",
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"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
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"spacegroup": 161
},
{
"id": "jvasp-108062",
"created_at": "2022-09-04T14:36:15.010071Z",
"updated_at": "2022-09-04T14:36:15.010101Z",
"structure_string": "Ti1 Al1 Co2\n1.0\n2.950138 -0.000000 0.000000\n0.000000 2.950138 0.000000\n0.000000 -0.000000 5.659232\nTi Al Co\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.251024 Co\n0.500000 0.500000 0.748976 Co\n",
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"volume": 49.25407433446881,
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}
]
}