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{
"id": "jvasp-30229",
"created_at": "2022-09-04T14:38:07.696004Z",
"updated_at": "2022-09-04T14:38:07.696018Z",
"structure_string": "Fe1 Co2 O6\n1.0\n5.490232 -2.786453 -0.050868\n0.000000 -1.471979 2.406583\n-3.064170 -3.864810 -2.363898\nFe Co O\n1 2 6\ndirect\n0.333333 0.333332 0.333333 Fe\n0.000291 -0.000145 -0.001070 Co\n0.666376 0.666810 0.667737 Co\n0.018756 0.490622 0.231635 O\n0.345726 0.827135 0.564251 O\n0.686150 0.156923 0.895492 O\n0.320941 0.839528 0.102416 O\n0.647910 0.176044 0.435033 O\n0.980516 0.509740 0.771176 O\n",
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{
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"created_at": "2022-09-04T14:38:06.210354Z",
"updated_at": "2022-09-04T14:38:06.210380Z",
"structure_string": "Ta2 Te4 Br12\n1.0\n6.768955 -0.426230 -0.173109\n0.979436 6.993244 -0.190259\n2.066727 1.031821 12.315749\nTa Te Br\n2 4 12\ndirect\n0.793339 0.323670 0.818488 Ta\n0.206663 0.676330 0.181512 Ta\n0.252838 0.157234 0.528085 Te\n0.747164 0.842766 0.471915 Te\n0.426547 0.845216 0.631152 Te\n0.573454 0.154783 0.368848 Te\n0.484457 0.149088 0.863452 Br\n0.515545 0.850912 0.136548 Br\n0.698275 0.405986 0.620392 Br\n0.301727 0.594014 0.379608 Br\n0.883815 0.525099 0.253323 Br\n0.960245 0.005649 0.743538 Br\n0.039757 0.994350 0.256462 Br\n0.377726 0.369062 0.130439 Br\n0.094059 0.753970 0.004593 Br\n0.905943 0.246029 0.995407 Br\n0.116187 0.474900 0.746677 Br\n0.622276 0.630938 0.869561 Br\n",
"nsites": 18,
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],
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{
"id": "jvasp-9679",
"created_at": "2022-09-04T14:38:09.666516Z",
"updated_at": "2022-09-04T14:38:09.666537Z",
"structure_string": "Th2 Ti4 O12\n1.0\n4.942214 -0.006617 1.746992\n1.903739 6.477283 1.569834\n-0.000153 -0.004930 6.931362\nTh Ti O\n2 4 12\ndirect\n0.750000 0.187614 0.812385 Th\n0.250000 0.812385 0.187614 Th\n0.937848 0.352290 0.188888 Ti\n0.562152 0.811111 0.647709 Ti\n0.062152 0.647709 0.811111 Ti\n0.437848 0.188888 0.352290 Ti\n0.971020 0.729587 0.547828 O\n0.528980 0.452171 0.270412 O\n0.156229 0.904114 0.823068 O\n0.469322 0.881636 0.397712 O\n0.656229 0.823068 0.904114 O\n0.471020 0.547828 0.729587 O\n0.028981 0.270412 0.452171 O\n0.969322 0.397712 0.881637 O\n0.530679 0.118363 0.602287 O\n0.030679 0.602287 0.118363 O\n0.843771 0.095885 0.176931 O\n0.343771 0.176931 0.095885 O\n",
"nsites": 18,
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"volume": 221.99848372791766,
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"formula_full": "Th2 Ti4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-47303",
"created_at": "2022-09-04T14:38:04.714671Z",
"updated_at": "2022-09-04T14:38:04.714696Z",
"structure_string": "Li4 Mn2 F12\n1.0\n0.000000 4.976863 0.026573\n5.174089 0.000000 0.000000\n0.000000 -5.009419 -7.377722\nLi Mn F\n4 2 12\ndirect\n0.492855 0.238450 0.495693 Li\n0.740469 0.310750 0.231702 Li\n0.492855 0.761550 -0.004307 Li\n0.740469 0.689250 0.731702 Li\n0.998423 0.242584 0.001091 Mn\n0.998423 0.757416 0.501091 Mn\n0.252555 0.570920 0.453397 F\n0.751000 0.069196 0.062043 F\n0.080027 0.062920 0.428586 F\n0.367684 0.801571 0.733954 F\n0.655358 0.689880 0.268936 F\n0.751000 0.930804 0.562043 F\n0.252555 0.429081 0.953397 F\n0.892885 0.531571 0.074015 F\n0.080026 0.937080 0.928585 F\n0.367684 0.198430 0.233954 F\n0.892885 0.468430 0.574015 F\n0.655358 0.310121 0.768936 F\n",
"nsites": 18,
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"density": 3.207344484953067,
"density_atomic": 0.09509068335260402,
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"formula_full": "Li4 Mn2 F12",
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{
"id": "jvasp-30233",
"created_at": "2022-09-04T14:38:07.876341Z",
"updated_at": "2022-09-04T14:38:07.876359Z",
"structure_string": "Mn2 C4 O12\n1.0\n4.216599 0.000000 4.303042\n0.000000 7.561963 0.000000\n-2.203642 0.000000 4.318680\nMn C O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.122724 0.271280 0.773863 C\n0.377277 0.771280 0.726136 C\n0.622724 0.228720 0.273863 C\n0.877276 0.728719 0.226136 C\n0.803161 0.579424 0.353125 O\n0.696839 0.079425 0.146874 O\n0.552386 0.356500 0.147100 O\n0.609714 0.260819 0.541138 O\n0.390287 0.739180 0.458861 O\n0.196839 0.420575 0.646874 O\n0.303161 0.920575 0.853125 O\n0.947614 0.856500 0.352900 O\n0.052386 0.143500 0.647100 O\n0.109714 0.239180 0.041139 O\n0.447615 0.643499 0.852900 O\n0.890287 0.760819 0.958860 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.7746662085662437,
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"formula_full": "Mn2 C4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 14
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{
"id": "jvasp-18334",
"created_at": "2022-09-04T14:38:08.843975Z",
"updated_at": "2022-09-04T14:38:08.843994Z",
"structure_string": "Ho6 Mn1 Bi2\n1.0\n4.117591 -7.131877 -0.000000\n4.117591 7.131877 0.000000\n-0.000000 -0.000000 4.210231\nHo Mn Bi\n6 1 2\ndirect\n-0.000000 0.768052 0.000000 Ho\n0.390567 -0.000000 0.500000 Ho\n0.609433 0.609433 0.500000 Ho\n0.231948 0.231948 0.000000 Ho\n0.768052 -0.000000 0.000000 Ho\n-0.000000 0.390567 0.500000 Ho\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
"nsites": 9,
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],
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"density": 9.82101308074255,
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"volume": 247.27657161922227,
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"formula_full": "Ho6 Mn1 Bi2",
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"spacegroup": 189
},
{
"id": "jvasp-49898",
"created_at": "2022-09-04T14:38:16.041387Z",
"updated_at": "2022-09-04T14:38:16.041414Z",
"structure_string": "Sr2 Ca1 I6\n1.0\n8.042309 0.000000 0.000039\n-4.021155 6.964809 -0.000020\n0.000003 0.000000 7.048806\nSr Ca I\n2 1 6\ndirect\n0.333317 0.666668 0.500001 Sr\n0.666649 0.333332 0.500001 Sr\n-0.000012 -0.000000 0.000001 Ca\n0.999984 0.669895 0.761620 I\n0.999984 0.330093 0.238393 I\n0.330089 0.330105 0.761620 I\n0.669892 0.669907 0.238393 I\n0.330095 -0.000000 0.238374 I\n0.669903 -0.000000 0.761598 I\n",
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],
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"volume": 394.8258003358029,
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},
{
"id": "jvasp-25664",
"created_at": "2022-09-04T14:38:15.485879Z",
"updated_at": "2022-09-04T14:38:15.485903Z",
"structure_string": "Sr4 Cu2 F12\n1.0\n5.450174 -0.000000 -1.891621\n-0.000000 5.764685 -0.000000\n-0.021323 0.000000 8.735948\nSr Cu F\n4 2 12\ndirect\n0.661764 0.500000 0.323528 Sr\n0.161764 0.000000 0.323528 Sr\n0.838236 0.000000 0.676472 Sr\n0.338236 0.500000 0.676472 Sr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.414156 0.167538 0.162561 F\n0.492733 0.250000 0.500000 F\n0.585843 0.832463 0.837439 F\n0.748404 0.832463 0.162561 F\n0.085844 0.667538 0.837439 F\n0.507266 0.750001 0.500000 F\n0.248404 0.667538 0.162561 F\n0.251596 0.167538 0.837439 F\n0.992733 0.250000 0.500000 F\n0.751595 0.332463 0.837439 F\n0.007267 0.750001 0.500000 F\n0.914156 0.332463 0.162561 F\n",
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"density": 4.272191600107349,
"density_atomic": 0.06563637476987107,
"volume": 274.23818062941683,
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},
{
"id": "jvasp-10224",
"created_at": "2022-09-04T14:38:16.464113Z",
"updated_at": "2022-09-04T14:38:16.464138Z",
"structure_string": "Zn2 P4 O12\n1.0\n4.868210 0.009051 1.182342\n1.466216 6.449459 0.618833\n0.015121 0.014340 6.642878\nZn P O\n2 4 12\ndirect\n0.750000 0.118041 0.881959 Zn\n0.250001 0.881959 0.118041 Zn\n0.763208 0.622123 0.802793 P\n0.736793 0.197206 0.377876 P\n0.236793 0.377877 0.197206 P\n0.263208 0.802794 0.622123 P\n0.840050 0.051668 0.199876 O\n0.659950 0.800123 0.948331 O\n0.454225 0.358890 0.346185 O\n0.313793 0.892262 0.405722 O\n0.954225 0.346185 0.358890 O\n0.340051 0.199877 0.051668 O\n0.159950 0.948332 0.800123 O\n0.813793 0.405723 0.892262 O\n0.686207 0.107738 0.594277 O\n0.186208 0.594277 0.107737 O\n0.545776 0.641110 0.653815 O\n0.045776 0.653815 0.641110 O\n",
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"volume": 208.34685439120818,
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"spacegroup": 15
},
{
"id": "jvasp-22963",
"created_at": "2022-09-04T14:38:07.270273Z",
"updated_at": "2022-09-04T14:38:07.270296Z",
"structure_string": "Sr4 Ta8 O24\n1.0\n5.649791 -0.000000 0.000000\n-0.000000 7.682876 0.000000\n0.000000 0.000000 11.119371\nSr Ta O\n4 8 24\ndirect\n0.961594 0.750000 0.460697 Sr\n0.461594 0.250000 0.039303 Sr\n0.038406 0.250000 0.539303 Sr\n0.538406 0.750000 0.960697 Sr\n0.463514 0.004329 0.357385 Ta\n0.036485 0.495672 0.857385 Ta\n0.536485 0.504329 0.642615 Ta\n0.963514 0.995672 0.142615 Ta\n0.536485 0.995672 0.642615 Ta\n0.963514 0.504329 0.142615 Ta\n0.463514 0.495672 0.357385 Ta\n0.036485 0.004329 0.857385 Ta\n0.638991 0.449333 0.212839 O\n0.281306 0.535145 0.524524 O\n0.781306 0.464855 0.975476 O\n0.138991 0.949334 0.287161 O\n0.638991 0.050667 0.212839 O\n0.861009 0.449333 0.712839 O\n0.361009 0.550667 0.787161 O\n0.861009 0.050667 0.712839 O\n0.361009 0.949334 0.787161 O\n0.138991 0.550667 0.287161 O\n0.218694 0.535145 0.024524 O\n0.467111 0.250000 0.646661 O\n0.781306 0.035145 0.975476 O\n0.281306 0.964855 0.524524 O\n0.532888 0.750000 0.353339 O\n0.032889 0.250000 0.146661 O\n0.218694 0.964855 0.024524 O\n0.967111 0.750000 0.853339 O\n0.357801 0.250000 0.370565 O\n0.857801 0.750000 0.129435 O\n0.642199 0.750000 0.629435 O\n0.142199 0.250000 0.870565 O\n0.718694 0.464855 0.475476 O\n0.718694 0.035145 0.475476 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.507184641235108,
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"formula_full": "Sr4 Ta8 O24",
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"formula_anonymous": "AB2C6",
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"spacegroup": 62
},
{
"id": "jvasp-4453",
"created_at": "2022-09-04T14:38:09.989156Z",
"updated_at": "2022-09-04T14:38:09.989190Z",
"structure_string": "Li8 Tb4 F24\n1.0\n0.000000 7.863173 -0.010134\n4.320792 0.000000 0.000000\n0.000000 -3.042057 -11.672277\nTb Li F\n4 8 24\ndirect\n0.250870 0.535284 0.999444 Tb\n0.250871 0.964715 0.499444 Tb\n0.749129 0.464715 0.000555 Tb\n0.749129 0.035285 0.500556 Tb\n0.945358 0.971571 0.821819 Li\n0.945358 0.528428 0.321819 Li\n0.054641 0.028428 0.178181 Li\n0.054641 0.471572 0.678181 Li\n0.619981 0.446928 0.695942 Li\n0.619981 0.053072 0.195942 Li\n0.380018 0.553071 0.304058 Li\n0.380018 0.946928 0.804058 Li\n0.022153 0.754610 0.557630 F\n0.699659 0.949489 0.053967 F\n0.300340 0.449490 0.446033 F\n0.391207 0.837613 0.164495 F\n0.608793 0.337613 0.335505 F\n0.608793 0.162387 0.835505 F\n0.391206 0.662386 0.664495 F\n0.022154 0.745389 0.057630 F\n0.300340 0.050510 0.946033 F\n0.977846 0.254610 0.942370 F\n0.109701 0.838385 0.316946 F\n0.534834 0.423592 0.105121 F\n0.890298 0.161615 0.683054 F\n0.109701 0.661614 0.816946 F\n0.890298 0.338385 0.183054 F\n0.534834 0.076407 0.605121 F\n0.699659 0.550510 0.553967 F\n0.465165 0.923592 0.394879 F\n0.757588 0.713305 0.827388 F\n0.757588 0.786695 0.327388 F\n0.242411 0.286695 0.172612 F\n0.465165 0.576407 0.894879 F\n0.977846 0.245389 0.442370 F\n0.242411 0.213305 0.672612 F\n",
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],
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"volume": 396.70038901517086,
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"formula_full": "Li8 Tb4 F24",
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"spacegroup": 14
},
{
"id": "jvasp-18368",
"created_at": "2022-09-04T14:38:09.148733Z",
"updated_at": "2022-09-04T14:38:09.148759Z",
"structure_string": "K2 Os1 Cl6\n1.0\n5.939994 -0.000000 3.429457\n1.979998 5.600280 3.429457\n0.000000 -0.000000 6.858914\nK Os Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.757416 0.242584 0.757416 Cl\n0.757416 0.242584 0.242584 Cl\n0.757416 0.757416 0.242584 Cl\n0.242584 0.757416 0.242584 Cl\n0.242584 0.242584 0.757416 Cl\n0.242584 0.757416 0.757416 Cl\n",
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"spacegroup": 225
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]
}