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{
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"structure_string": "Ca2 Ag4 O8\n1.0\n5.302187 -0.000000 -2.783716\n-1.461486 5.096790 -2.783716\n0.455146 0.603999 7.308363\nCa Ag O\n2 4 8\ndirect\n0.375000 0.625000 0.749999 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500001 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.754427 0.777999 0.508855 O\n0.769145 0.245573 -0.008856 O\n0.222001 0.245573 -0.008856 O\n0.245574 0.222001 0.491144 O\n0.245573 0.769145 0.491144 O\n0.230855 0.754427 0.008855 O\n0.754427 0.230856 0.508855 O\n0.777999 0.754427 0.008855 O\n",
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{
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"structure_string": "Ta6 Fe16 Si7\n1.0\n6.849389 0.000000 3.954496\n2.283130 6.457665 3.954496\n0.000000 0.000000 7.908993\nTa Fe Si\n6 16 7\ndirect\n0.796846 0.796847 0.203154 Ta\n0.203154 0.796847 0.796846 Ta\n0.203154 0.796847 0.203154 Ta\n0.796846 0.203154 0.796846 Ta\n0.203154 0.203154 0.796846 Ta\n0.796846 0.203154 0.203154 Ta\n0.172998 0.172998 0.481006 Fe\n0.827002 0.827003 0.827002 Fe\n0.827002 0.827003 0.518994 Fe\n0.380278 0.380278 0.380278 Fe\n0.619722 0.619723 0.140834 Fe\n0.140833 0.619723 0.619722 Fe\n0.619722 0.140834 0.619722 Fe\n0.859166 0.380278 0.380278 Fe\n0.380278 0.859167 0.380278 Fe\n0.172998 0.481007 0.172998 Fe\n0.481006 0.172998 0.172998 Fe\n0.619722 0.619723 0.619722 Fe\n0.518994 0.827003 0.827002 Fe\n0.380278 0.380278 0.859166 Fe\n0.172998 0.172998 0.172998 Fe\n0.827002 0.518994 0.827002 Fe\n0.500000 -0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"structure_string": "Ho2 Co2 Sn4\n1.0\n4.453636 -0.000000 0.000000\n-0.000000 3.993617 -1.081253\n-0.000000 0.845116 11.037300\nHo Co Sn\n2 2 4\ndirect\n0.750001 0.843098 0.686195 Ho\n0.250000 0.156903 0.313806 Ho\n0.750001 0.250582 0.501162 Co\n0.250000 0.749420 0.498838 Co\n0.750001 0.457546 0.915090 Sn\n0.250000 0.542456 0.084911 Sn\n0.750001 0.683245 0.366488 Sn\n0.250000 0.316757 0.633512 Sn\n",
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{
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"structure_string": "Ta4 Tl8 Se22\n1.0\n8.011729 -0.031811 0.109800\n0.613380 8.803523 2.723774\n-0.003763 -0.013085 13.968177\nTa Tl Se\n4 8 22\ndirect\n0.121446 0.367634 0.302074 Ta\n0.878555 0.632366 0.697926 Ta\n0.662408 0.893411 0.811538 Ta\n0.337592 0.106590 0.188462 Ta\n0.756430 0.586789 0.420016 Tl\n0.243570 0.413211 0.579984 Tl\n0.056748 0.760673 0.986292 Tl\n0.504882 0.283386 0.887466 Tl\n0.785215 0.020669 0.426929 Tl\n0.214785 0.979331 0.573071 Tl\n0.943252 0.239327 0.013708 Tl\n0.495118 0.716614 0.112534 Tl\n0.655994 0.147449 0.665909 Se\n0.608037 0.822184 0.628918 Se\n0.391963 0.177816 0.371082 Se\n0.945355 0.338515 0.751857 Se\n0.054645 0.661486 0.248143 Se\n0.875907 0.506546 0.183802 Se\n0.124093 0.493454 0.816198 Se\n0.596532 0.552640 0.649708 Se\n0.403469 0.447360 0.350292 Se\n0.344007 0.852551 0.334091 Se\n0.261876 0.402618 0.109342 Se\n0.395958 0.080007 0.753487 Se\n0.975044 0.870607 0.751835 Se\n0.024956 0.129393 0.248165 Se\n0.738124 0.597383 0.890658 Se\n0.021867 0.710545 0.534834 Se\n0.552928 0.307940 0.119526 Se\n0.447073 0.692060 0.880474 Se\n0.728042 0.965245 0.961088 Se\n0.271958 0.034755 0.038912 Se\n0.604042 0.919993 0.246513 Se\n0.978133 0.289456 0.465166 Se\n",
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"structure_string": "Rb8 Zr6 Te32\n1.0\n11.074563 0.013943 -1.335587\n-4.800679 9.979960 -1.335587\n-0.006386 -0.010172 15.112276\nRb Zr Te\n8 6 32\ndirect\n0.747764 0.448985 0.429039 Rb\n0.551015 0.252236 0.070961 Rb\n0.252236 0.551015 0.570961 Rb\n0.448985 0.747764 0.929039 Rb\n0.245446 0.969844 0.368135 Rb\n0.030156 0.754554 0.131865 Rb\n0.754554 0.030156 0.631865 Rb\n0.969844 0.245446 0.868135 Rb\n0.106683 0.893317 0.750000 Zr\n0.893317 0.106683 0.250000 Zr\n0.432329 0.210162 0.728504 Zr\n0.567671 0.789837 0.271496 Zr\n0.210162 0.432329 0.228503 Zr\n0.789837 0.567671 0.771496 Zr\n0.402103 0.882077 0.159584 Te\n0.623618 0.081441 0.285506 Te\n0.081441 0.623618 0.785506 Te\n0.376382 0.918559 0.714494 Te\n0.117923 0.597897 0.340416 Te\n0.882076 0.402103 0.659584 Te\n0.168172 0.526719 0.055268 Te\n0.455849 0.575271 0.378602 Te\n0.424729 0.544151 0.121398 Te\n0.544150 0.424729 0.621398 Te\n0.575270 0.455849 0.878602 Te\n0.473281 0.831827 0.444732 Te\n0.918558 0.376382 0.214494 Te\n0.597897 0.117923 0.840416 Te\n0.637350 0.734078 0.741440 Te\n0.847619 0.911706 0.376125 Te\n0.362649 0.265922 0.258559 Te\n0.734078 0.637350 0.241440 Te\n0.911705 0.847619 0.876126 Te\n0.152381 0.088294 0.623874 Te\n0.088294 0.152381 0.123874 Te\n0.526718 0.168172 0.555268 Te\n0.198165 0.904818 0.946507 Te\n0.095181 0.801834 0.553493 Te\n0.801834 0.095182 0.053493 Te\n0.904818 0.198166 0.446506 Te\n0.249277 0.156411 0.875177 Te\n0.843589 0.750722 0.624822 Te\n0.750722 0.843589 0.124822 Te\n0.156410 0.249277 0.375177 Te\n0.265922 0.362650 0.758559 Te\n0.831827 0.473281 0.944732 Te\n",
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{
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"structure_string": "Ce4 Sn10\n1.0\n4.588515 0.000000 -0.597448\n0.000000 4.676518 0.000000\n-0.044123 0.000000 17.580191\nCe Sn\n4 10\ndirect\n0.568879 0.000000 0.137759 Ce\n0.431121 0.000000 0.862241 Ce\n0.703303 0.000000 0.406607 Ce\n0.296697 0.000000 0.593393 Ce\n0.000000 0.000000 0.000000 Sn\n0.499999 0.500000 -0.000000 Sn\n0.862086 0.000000 0.724173 Sn\n0.137914 0.000000 0.275827 Sn\n0.638481 0.500000 0.276962 Sn\n0.361519 0.500000 0.723038 Sn\n0.929275 0.500000 0.858550 Sn\n0.070725 0.500000 0.141450 Sn\n0.780109 0.500000 0.560218 Sn\n0.219891 0.500000 0.439782 Sn\n",
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{
"id": "jvasp-98041",
"created_at": "2022-09-04T14:38:12.093401Z",
"updated_at": "2022-09-04T14:38:12.093431Z",
"structure_string": "Ca4 V8 O16\n1.0\n2.971468 -0.000000 0.000000\n0.000000 9.261880 0.000000\n0.000000 0.000000 10.758675\nCa V O\n4 8 16\ndirect\n0.250000 0.242010 0.345057 Ca\n0.250000 0.742010 0.154943 Ca\n0.750000 0.257990 0.845057 Ca\n0.750000 0.757990 0.654943 Ca\n0.250000 0.583470 0.894692 V\n0.750000 0.416530 0.105308 V\n0.750000 0.936446 0.886524 V\n0.750000 0.916530 0.394692 V\n0.250000 0.563554 0.386524 V\n0.750000 0.436446 0.613476 V\n0.250000 0.063554 0.113476 V\n0.250000 0.083470 0.605308 V\n0.750000 0.523811 0.783331 O\n0.250000 0.083231 0.926894 O\n0.750000 0.916769 0.073107 O\n0.250000 0.976189 0.283330 O\n0.750000 0.023811 0.716670 O\n0.250000 0.476189 0.216670 O\n0.250000 0.883050 0.523645 O\n0.250000 0.293259 0.664664 O\n0.250000 0.383050 0.976356 O\n0.750000 0.616950 0.023644 O\n0.250000 0.793259 0.835337 O\n0.750000 0.206741 0.164664 O\n0.750000 0.416769 0.426894 O\n0.750000 0.706741 0.335336 O\n0.750000 0.116950 0.476356 O\n0.250000 0.583231 0.573107 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.620192001122543,
"density_atomic": 0.09456469700716966,
"volume": 296.0935834001256,
"volume_molar": 6.368275847744128,
"formula_full": "Ca4 V8 O16",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.52843326,
"spacegroup": 62
},
{
"id": "jvasp-9804",
"created_at": "2022-09-04T14:38:14.420925Z",
"updated_at": "2022-09-04T14:38:14.420960Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n5.808099 0.000000 -3.049327\n-1.600935 5.583103 -3.049327\n-0.268554 -0.356383 6.544534\nZn Sn O\n2 4 8\ndirect\n0.375001 0.625000 0.750000 Zn\n0.625001 0.375000 0.250000 Zn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.753939 0.761848 0.507875 O\n0.753976 0.246063 0.992124 O\n0.238153 0.246063 0.992124 O\n0.246063 0.238152 0.492124 O\n0.246063 0.753975 0.492124 O\n0.246026 0.753938 0.007875 O\n0.753939 0.246026 0.507875 O\n0.761849 0.753938 0.007875 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.103587023990713,
"density_atomic": 0.07014121153825464,
"volume": 199.59735072959887,
"volume_molar": 8.585738152976665,
"formula_full": "Zn2 Sn4 O8",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2626096857142857,
"spacegroup": 227
}
]
}