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{
"id": "jvasp-79745",
"created_at": "2022-09-04T14:37:18.511884Z",
"updated_at": "2022-09-04T14:37:18.511914Z",
"structure_string": "Li1 Hg2 Pt1\n1.0\n-11.957693 0.341888 -6.427200\n-7.209034 -0.755132 -1.132457\n-5.935830 2.762683 -3.312606\nLi Hg Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.218563 0.461141 0.460736 Hg\n0.781438 0.538856 -0.460735 Hg\n0.500002 -0.000002 0.999997 Pt\n",
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{
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"structure_string": "Y2 Mg1 Ga1\n1.0\n-11.443634 2.459060 -2.509282\n-7.850643 0.449554 0.980096\n-6.505104 4.316937 -1.401174\nY Mg Ga\n2 1 1\ndirect\n0.724990 0.015818 0.015735 Y\n0.275009 -0.015817 -0.015734 Y\n0.000001 -0.000001 -0.000001 Mg\n0.499998 0.000001 0.000001 Ga\n",
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{
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"structure_string": "Ca4 Ni4 O8\n1.0\n-3.101180 0.001032 -0.001240\n-0.002669 -7.931655 -0.091193\n1.548392 3.331087 8.189497\nCa Ni O\n4 4 8\ndirect\n0.701115 0.137464 0.399001 Ca\n0.305295 0.841168 0.607362 Ca\n0.996133 0.716978 0.989052 Ca\n0.010276 0.261674 0.017318 Ca\n0.375658 0.247067 0.748079 Ni\n0.830511 0.526612 0.657855 Ni\n0.175859 0.452048 0.348532 Ni\n0.630723 0.731556 0.258227 Ni\n0.094174 0.569221 0.185113 O\n0.600942 0.255231 0.198657 O\n0.405458 0.723423 0.807712 O\n0.912267 0.409395 0.821306 O\n0.845964 0.079493 0.688684 O\n0.265682 0.358018 0.528157 O\n0.160344 0.899121 0.317460 O\n0.740708 0.620628 0.478207 O\n",
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"volume": 200.4836773098909,
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{
"id": "jvasp-12633",
"created_at": "2022-09-04T14:37:18.607119Z",
"updated_at": "2022-09-04T14:37:18.607140Z",
"structure_string": "K1 Fe1 S2 O8\n1.0\n4.674889 -0.044976 0.380713\n1.943416 4.252028 0.380713\n0.066553 0.042306 7.725372\nK Fe S O\n1 1 2 8\ndirect\n-0.000001 0.000001 0.500000 K\n0.000000 0.000000 0.000000 Fe\n0.623383 0.623383 0.193967 S\n0.376617 0.376618 0.806032 S\n0.249885 0.726494 0.820359 O\n0.273508 0.750115 0.179640 O\n0.750115 0.273507 0.179640 O\n0.726492 0.249886 0.820359 O\n0.243377 0.243379 0.955942 O\n0.756623 0.756622 0.044057 O\n0.317191 0.317192 0.634837 O\n0.682809 0.682808 0.365162 O\n",
"nsites": 12,
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"elements": [
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"Fe",
"S",
"O"
],
"chemical_system": "Fe-K-O-S",
"density": 3.0936627346120273,
"density_atomic": 0.07787885800736108,
"volume": 154.08546436140298,
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"formula_full": "K1 Fe1 S2 O8",
"formula_reduced": "KFe(SO4)2",
"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-57241",
"created_at": "2022-09-04T14:37:18.660117Z",
"updated_at": "2022-09-04T14:37:18.660145Z",
"structure_string": "V2 Cd1 O6\n1.0\n3.569024 -0.000011 -0.000040\n-1.784506 4.513760 -1.474885\n-0.000040 -0.581866 6.987152\nV Cd O\n2 1 6\ndirect\n0.183272 0.366544 0.636351 V\n0.816725 0.633455 0.363647 V\n0.000001 0.000001 0.000000 Cd\n0.025529 0.051047 0.695073 O\n0.306820 0.613641 0.438167 O\n0.693177 0.386357 0.561837 O\n0.331958 0.663917 0.871421 O\n0.668038 0.336079 0.128579 O\n0.974469 0.948954 0.304928 O\n",
"nsites": 9,
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"elements": [
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"density": 4.70555999415433,
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"formula_full": "V2 Cd1 O6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-11034",
"created_at": "2022-09-04T14:37:18.675436Z",
"updated_at": "2022-09-04T14:37:18.675453Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n2.881832 -0.000029 0.591194\n1.310795 7.195485 0.930457\n0.013327 0.595562 7.255665\nMg Cr O\n2 4 8\ndirect\n0.321100 0.154668 0.203232 Mg\n0.674362 0.822380 0.829003 Mg\n0.630731 0.172829 0.565810 Cr\n0.139385 0.519714 0.201630 Cr\n0.856086 0.457335 0.830598 Cr\n0.364732 0.804218 0.466419 Cr\n0.862941 0.668740 0.605488 O\n0.459298 0.299964 0.781563 O\n0.536172 0.677086 0.250663 O\n0.132521 0.308309 0.426745 O\n0.165517 0.984168 0.684908 O\n0.775835 0.344082 0.104355 O\n0.829948 0.992881 0.347322 O\n0.219636 0.632964 0.927876 O\n",
"nsites": 14,
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"elements": [
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"density": 4.278531166020768,
"density_atomic": 0.09379422561457565,
"volume": 149.26292006002123,
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"formula_full": "Mg2 Cr4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
"id": "jvasp-55008",
"created_at": "2022-09-04T14:37:30.360196Z",
"updated_at": "2022-09-04T14:37:30.360213Z",
"structure_string": "K2 Ti2 P2 Se10\n1.0\n6.553757 0.005552 -0.848917\n-0.360892 6.851276 -2.741332\n0.010767 -0.008414 9.933503\nK Ti P Se\n2 2 2 10\ndirect\n0.764954 0.268117 0.536232 K\n0.235047 0.731884 0.463768 K\n0.000000 0.723927 0.000000 Ti\n0.000000 0.276073 0.000000 Ti\n0.214419 0.137942 0.275882 P\n0.785582 0.862059 0.724118 P\n0.117588 0.914417 0.828834 Se\n0.187897 0.438223 0.876443 Se\n0.660597 0.156368 0.827703 Se\n0.882413 0.085584 0.171166 Se\n0.339404 0.843633 0.172297 Se\n0.660597 0.671336 0.827703 Se\n0.812104 0.561778 0.123557 Se\n0.257722 0.257260 0.514517 Se\n0.339404 0.328665 0.172297 Se\n0.742280 0.742741 0.485483 Se\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.03587775556131045,
"volume": 445.958777233377,
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"formula_full": "K2 Ti2 P2 Se10",
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{
"id": "jvasp-10890",
"created_at": "2022-09-04T14:37:18.927819Z",
"updated_at": "2022-09-04T14:37:18.927852Z",
"structure_string": "K1 Cr5 S8\n1.0\n3.407885 0.000000 -0.660016\n-0.412037 8.376246 -2.127482\n-0.043068 0.014013 8.905650\nK Cr S\n1 5 8\ndirect\n0.499999 0.500000 -0.000000 K\n0.703941 0.334919 0.407884 Cr\n0.346229 0.027637 0.692460 Cr\n0.653768 0.972363 0.307539 Cr\n0.000000 0.000000 0.000000 Cr\n0.296056 0.665081 0.592115 Cr\n0.237343 0.153331 0.474688 S\n0.762655 0.846669 0.525312 S\n0.168842 0.488952 0.337686 S\n0.831155 0.511049 0.662314 S\n0.084235 0.818351 0.168473 S\n0.915762 0.181649 0.831527 S\n0.426138 0.844984 0.852279 S\n0.573860 0.155016 0.147721 S\n",
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{
"id": "jvasp-30375",
"created_at": "2022-09-04T14:37:19.054831Z",
"updated_at": "2022-09-04T14:37:19.054862Z",
"structure_string": "Ti1 Mn2 O6\n1.0\n14.325244 -0.286696 -0.175357\n8.717386 2.607592 -0.120031\n8.717386 1.080864 2.376063\nTi Mn O\n1 2 6\ndirect\n0.666668 -0.000001 -0.000001 Ti\n0.995252 0.003553 0.003552 Mn\n0.338085 0.996445 0.996445 Mn\n0.230030 0.273967 0.273967 O\n0.580644 0.261611 0.261611 O\n0.103305 0.726031 0.726032 O\n0.923985 0.253051 0.253050 O\n0.409352 0.746947 0.746947 O\n0.752693 0.738386 0.738386 O\n",
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"volume": 99.18708182769979,
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{
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"created_at": "2022-09-04T14:37:19.296638Z",
"updated_at": "2022-09-04T14:37:19.296666Z",
"structure_string": "Na1 Hg2 Bi1\n1.0\n-8.689135 -0.204514 -10.019899\n-4.905778 -1.677586 -1.969845\n-4.300237 3.383186 -5.227316\nNa Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.747161 -0.000324 0.022487 Hg\n0.252839 0.000324 -0.022486 Hg\n0.499999 0.000002 0.000002 Bi\n",
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{
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"created_at": "2022-09-04T14:37:19.269919Z",
"updated_at": "2022-09-04T14:37:19.269945Z",
"structure_string": "Hf6 N6 O3\n1.0\n0.000000 3.254583 0.000000\n-6.833840 1.627292 -0.020362\n-1.491492 0.000000 8.027438\nHf N O\n6 6 3\ndirect\n0.031081 0.937835 0.808439 Hf\n0.629999 0.740001 0.474642 Hf\n0.695102 0.609793 0.131731 Hf\n0.304896 0.390206 0.868270 Hf\n0.369999 0.259999 0.525359 Hf\n0.968917 0.062164 0.191561 Hf\n0.536337 0.927321 0.656472 N\n0.171970 0.656058 0.963688 N\n0.125988 0.748022 0.285268 N\n0.874011 0.251978 0.714733 N\n0.828028 0.343941 0.036313 N\n0.463661 0.072678 0.343529 N\n0.211064 0.577872 0.617414 O\n0.788935 0.422128 0.382587 O\n0.499999 0.000000 0.000000 O\n",
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"volume": 178.63949359008006,
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"formula_full": "Hf6 N6 O3",
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},
{
"id": "jvasp-81398",
"created_at": "2022-09-04T14:37:19.280186Z",
"updated_at": "2022-09-04T14:37:19.280213Z",
"structure_string": "Mg1 Zr1 Cd2\n1.0\n-8.048741 -2.440460 -8.632198\n-4.877229 -0.867001 -1.108558\n-3.975661 1.683015 -2.670118\nMg Zr Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000000 Zr\n0.755691 -0.008088 -0.008087 Cd\n0.244310 0.008087 0.008087 Cd\n",
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}
]
}