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{
"id": "jvasp-120464",
"created_at": "2022-09-04T14:38:50.868723Z",
"updated_at": "2022-09-04T14:38:50.868741Z",
"structure_string": "Th2 Al4 Si2 Au3\n1.0\n12.078642 -0.009338 0.000000\n-11.307841 4.245753 0.000000\n-0.000000 -0.000000 4.290087\nTh Al Si Au\n2 4 2 3\ndirect\n0.821732 0.178266 -0.000000 Th\n0.178266 0.821732 -0.000000 Th\n0.562895 0.437104 -0.000000 Al\n0.437104 0.562895 -0.000000 Al\n0.937567 0.062432 0.500000 Al\n0.062432 0.937567 0.500000 Al\n0.726566 0.273433 0.500000 Si\n0.273433 0.726566 0.500000 Si\n0.622817 0.377181 0.500000 Au\n0.377181 0.622817 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Th2 Al4 Si2 Au3",
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{
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.825360 -0.092931 0.044396\n-1.247546 4.728656 -0.997175\n-0.201987 -0.115739 12.457146\nLi Mn Co O\n6 2 2 10\ndirect\n0.298560 0.597071 0.097782 Li\n0.900963 0.801781 0.296908 Li\n0.500855 0.001894 0.510110 Li\n0.099757 0.200246 0.708624 Li\n0.707571 0.415063 0.885771 Li\n0.392372 0.784327 0.793992 Li\n0.001176 0.002967 0.990877 Mn\n0.200479 0.400649 0.401327 Mn\n0.799568 0.598593 0.604288 Co\n0.599620 0.199382 0.200979 Co\n0.747434 0.494814 0.738356 O\n0.636077 0.272072 0.057163 O\n0.238404 0.476217 0.253548 O\n0.837420 0.673797 0.448568 O\n0.430488 0.859674 0.644434 O\n0.054615 0.109624 0.865360 O\n0.967458 0.935767 0.150310 O\n0.561580 0.123552 0.349481 O\n0.159310 0.318724 0.543187 O\n0.366269 0.733795 0.958936 O\n",
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{
"id": "jvasp-119138",
"created_at": "2022-09-04T14:38:53.073856Z",
"updated_at": "2022-09-04T14:38:53.073882Z",
"structure_string": "Tb2 Ti2 Fe22 H1\n1.0\n4.692073 -0.000000 -0.000000\n-2.346036 5.929125 -0.007380\n-0.000000 -0.001591 11.856947\nTb Ti Fe H\n2 2 22 1\ndirect\n0.002868 0.005736 0.002763 Tb\n0.502652 0.005306 0.502779 Tb\n0.312908 0.625818 0.313914 Ti\n0.814405 0.628813 0.813427 Ti\n0.175925 0.351852 0.176155 Fe\n0.322756 0.645513 0.679275 Fe\n0.821079 0.642160 0.178888 Fe\n0.179874 0.359750 0.822079 Fe\n0.678230 0.356462 0.321717 Fe\n0.500236 0.501178 0.001180 Fe\n-0.000210 0.500763 0.501432 Fe\n0.000941 0.501178 0.001180 Fe\n0.500973 0.500763 0.501432 Fe\n0.252082 0.003789 0.749564 Fe\n0.751707 0.003789 0.749564 Fe\n0.676720 0.353441 0.676576 Fe\n0.250015 0.001423 0.251407 Fe\n0.116967 0.233934 0.616179 Fe\n0.614560 0.229121 0.115324 Fe\n0.387126 0.774254 0.886222 Fe\n0.885301 0.770603 0.386174 Fe\n0.610278 0.220557 0.888786 Fe\n0.108701 0.217404 0.391178 Fe\n0.890840 0.781683 0.608738 Fe\n0.389109 0.778219 0.110290 Fe\n0.751407 0.001423 0.251407 Fe\n0.502539 0.005078 0.002367 H\n",
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"formula_full": "Tb2 Ti2 Fe22 H1",
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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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],
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"volume": 270.8698448417654,
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"formula_full": "Li4 Mn4 O2 F12",
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{
"id": "jvasp-120690",
"created_at": "2022-09-04T14:38:52.964350Z",
"updated_at": "2022-09-04T14:38:52.964376Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.648409 0.000292 1.636358\n2.535340 5.047433 1.636358\n0.005201 0.003208 5.013273\nLi V Cr O\n4 2 2 8\ndirect\n0.120120 0.375263 0.753402 Li\n0.624737 0.879880 0.746598 Li\n0.375263 0.120120 0.253402 Li\n0.879881 0.624736 0.246598 Li\n0.617043 0.382957 0.750000 V\n0.382957 0.617043 0.250000 V\n0.120906 0.879094 0.750000 Cr\n0.879094 0.120906 0.250000 Cr\n0.484012 0.748242 0.509595 O\n0.988047 0.237776 0.509839 O\n0.237777 0.988046 0.009839 O\n0.515988 0.251758 0.490405 O\n0.011954 0.762223 0.490162 O\n0.251758 0.515988 0.990405 O\n0.748242 0.484012 0.009595 O\n0.762223 0.011954 0.990161 O\n",
"nsites": 16,
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"density_atomic": 0.11199365633429119,
"volume": 142.86523472580814,
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"formula_full": "Li4 V2 Cr2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 15
},
{
"id": "jvasp-120457",
"created_at": "2022-09-04T14:38:50.798397Z",
"updated_at": "2022-09-04T14:38:50.798422Z",
"structure_string": "Na6 In2 P4 O16\n1.0\n5.494344 -0.000000 0.000000\n0.000000 7.029786 0.003408\n0.000000 0.002175 8.679242\nNa In P O\n6 2 4 16\ndirect\n0.750000 0.500013 0.749965 Na\n0.250000 0.499988 0.250035 Na\n0.750000 0.713777 0.439543 Na\n0.250000 0.286224 0.560457 Na\n0.750000 0.286327 0.060467 Na\n0.250000 0.713674 0.939533 Na\n0.750000 0.000011 0.750026 In\n0.250000 -0.000011 0.249974 In\n0.250000 0.223092 0.902729 P\n0.750000 0.776909 0.097271 P\n0.250000 0.776887 0.597281 P\n0.750000 0.223114 0.402719 P\n0.480149 0.224241 0.794096 O\n0.980148 0.775761 0.205904 O\n0.519851 0.775761 0.205904 O\n0.019851 0.224241 0.794096 O\n0.250000 0.040228 0.002434 O\n0.750000 0.959773 0.997567 O\n0.480153 0.775792 0.705910 O\n0.250000 0.959694 0.497514 O\n0.519846 0.224209 0.294090 O\n0.019847 0.775792 0.705910 O\n0.250000 0.599039 0.498363 O\n0.750000 0.400962 0.501637 O\n0.750000 0.599120 0.998284 O\n0.750000 0.040307 0.502487 O\n0.980153 0.224209 0.294090 O\n0.250000 0.400882 0.001716 O\n",
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"spacegroup": 12
},
{
"id": "jvasp-116549",
"created_at": "2022-09-04T14:38:43.874083Z",
"updated_at": "2022-09-04T14:38:43.874111Z",
"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
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{
"id": "jvasp-112046",
"created_at": "2022-09-04T14:38:43.441912Z",
"updated_at": "2022-09-04T14:38:43.441930Z",
"structure_string": "Ti1 H2 C2 O6\n1.0\n4.411506 0.047577 1.967591\n1.334529 4.668161 2.811450\n0.137724 0.131865 5.606368\nTi H C O\n1 2 2 6\ndirect\n0.476893 0.238163 0.013433 Ti\n0.002412 0.672661 0.039018 H\n0.948981 0.212086 0.577420 H\n0.565502 0.791207 0.554846 C\n0.388020 0.696898 0.460514 C\n0.093047 0.465755 0.153744 O\n0.859813 0.097956 0.785066 O\n0.627687 0.036163 0.372395 O\n0.631193 0.624095 0.793618 O\n0.325995 0.879238 0.215494 O\n0.322265 0.458171 0.627628 O\n",
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{
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"created_at": "2022-09-04T14:38:48.650493Z",
"updated_at": "2022-09-04T14:38:48.650517Z",
"structure_string": "Ba2 Gd1 U1 O6\n1.0\n5.408504 -0.000000 3.122601\n1.802835 5.099187 3.122601\n-0.000000 -0.000000 6.245203\nBa Gd U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.499999 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 U\n0.756596 0.243403 0.243403 O\n0.243402 0.756597 0.756596 O\n0.243402 0.756597 0.243403 O\n0.756596 0.243403 0.756597 O\n0.243403 0.243403 0.756596 O\n0.756595 0.756597 0.243403 O\n",
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"spacegroup": 225
},
{
"id": "jvasp-110967",
"created_at": "2022-09-04T14:38:48.685380Z",
"updated_at": "2022-09-04T14:38:48.685395Z",
"structure_string": "Tl2 Cu2 Sn1 Te4\n1.0\n6.810576 -0.031379 5.122545\n4.048096 5.482164 1.856029\n-0.004087 0.008157 6.978574\nTl Cu Sn Te\n2 2 1 4\ndirect\n0.499067 0.000933 0.000933 Tl\n0.999068 0.500933 0.500933 Tl\n0.515448 0.484553 0.703349 Cu\n0.296652 0.703349 0.484552 Cu\n0.990118 0.009882 0.009883 Sn\n0.930807 0.069193 0.440402 Te\n0.559599 0.440401 0.069193 Te\n0.431526 0.918279 0.568474 Te\n0.081721 0.568475 0.918279 Te\n",
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},
{
"id": "jvasp-112188",
"created_at": "2022-09-04T14:38:44.075492Z",
"updated_at": "2022-09-04T14:38:44.075518Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151551 0.109811 0.992722\n0.837325 5.580919 2.408254\n0.236630 0.115782 6.130293\nSn H C F\n2 8 4 4\ndirect\n0.444353 0.531875 0.525746 Sn\n0.944362 0.050058 0.007564 Sn\n0.959096 0.305815 0.263373 H\n0.372913 0.280525 0.272648 H\n0.561024 0.097970 0.510533 H\n0.774019 0.480861 0.022770 H\n0.273974 0.547088 0.956525 H\n0.872892 0.797020 0.756153 H\n0.061037 0.034901 0.573658 H\n0.459073 0.787683 0.781496 H\n0.541575 0.270035 0.355499 C\n0.794045 0.309910 0.178975 C\n0.294017 0.703296 0.785579 C\n0.041563 0.879843 0.745700 C\n0.147556 0.770734 0.282667 F\n0.814077 0.397505 0.663906 F\n0.647533 0.807019 0.246475 F\n0.314098 0.188197 0.873198 F\n",
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{
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"created_at": "2022-09-04T14:38:54.439370Z",
"updated_at": "2022-09-04T14:38:54.439397Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n12.246132 0.000000 0.000000\n-0.000000 4.773756 2.046350\n-0.000000 -0.009299 6.646352\nHo Mo O F\n4 4 16 4\ndirect\n0.050722 0.361278 0.800264 Ho\n0.449278 0.361278 0.300264 Ho\n0.949278 0.638723 0.199736 Ho\n0.550722 0.638723 0.699736 Ho\n0.855782 0.923976 0.628468 Mo\n0.644218 0.923976 0.128468 Mo\n0.355782 0.076025 0.871531 Mo\n0.144218 0.076025 0.371531 Mo\n0.654900 0.241003 0.905009 O\n0.154900 0.758997 0.594990 O\n0.434630 0.307805 0.962408 O\n0.934629 0.692196 0.537591 O\n0.430624 0.003151 0.663180 O\n0.565370 0.692196 0.037591 O\n0.845099 0.241003 0.405010 O\n0.778395 0.810180 0.206095 O\n0.930624 0.996850 0.836819 O\n0.345100 0.758997 0.094990 O\n0.065370 0.307805 0.462409 O\n0.221605 0.189821 0.793904 O\n0.721605 0.810180 0.706095 O\n0.278395 0.189821 0.293904 O\n0.069376 0.003151 0.163180 O\n0.569376 0.996850 0.336820 O\n0.900193 0.452269 0.964430 F\n0.400193 0.547731 0.535569 F\n0.599807 0.452269 0.464430 F\n0.099807 0.547731 0.035569 F\n",
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}
]
}