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{
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{
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"structure_string": "Rb2 Zr2 Cd2 F14\n1.0\n6.540904 0.019105 0.000000\n-2.947802 5.839028 -0.000000\n0.000000 0.000000 8.571164\nRb Zr Cd F\n2 2 2 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.806382 0.193617 0.750000 Zr\n0.193618 0.806382 0.250000 Zr\n0.807704 0.192295 0.250000 Cd\n0.192296 0.807705 0.750000 Cd\n0.205098 0.794902 0.486369 F\n0.205098 0.794902 0.013631 F\n0.990283 0.009715 0.750000 F\n0.472979 0.173441 0.750000 F\n0.826558 0.527020 0.750000 F\n0.435533 0.154491 0.250000 F\n0.527020 0.826558 0.250000 F\n0.173442 0.472980 0.250000 F\n0.009716 0.990285 0.250000 F\n0.564467 0.845509 0.750000 F\n0.154491 0.435533 0.750000 F\n0.794902 0.205097 0.513631 F\n0.794902 0.205097 0.986369 F\n0.845509 0.564467 0.250000 F\n",
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{
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"updated_at": "2022-09-04T14:38:05.229497Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n7.825721 0.000000 0.348922\n0.000000 6.140456 0.000000\n0.352792 0.000000 5.020548\nMn C S O\n2 2 2 14\ndirect\n0.306785 0.750000 0.792575 Mn\n0.693215 0.250000 0.207425 Mn\n0.019344 0.750000 0.712248 C\n0.980656 0.250000 0.287751 C\n0.416911 0.250000 0.738893 S\n0.583088 0.750000 0.261106 S\n0.840006 0.250000 0.470625 O\n0.696514 0.938452 0.190467 O\n0.696514 0.561549 0.190467 O\n0.567443 0.250000 0.886995 O\n0.523299 0.750000 0.551611 O\n0.476700 0.250000 0.448388 O\n0.303486 0.061548 0.809533 O\n0.303486 0.438452 0.809533 O\n0.920091 0.250000 0.047454 O\n0.159994 0.750000 0.529374 O\n0.079909 0.750000 0.952546 O\n0.128818 0.250000 0.333021 O\n0.432557 0.750000 0.113005 O\n0.871181 0.750000 0.666979 O\n",
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{
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"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
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"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
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{
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"structure_string": "Li2 Yb2 Al2 F12\n1.0\n2.494298 -4.320252 0.000000\n2.494298 4.320252 0.000000\n-0.000000 0.000000 9.485560\nYb Li Al F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.654350 0.628349 0.359476 F\n0.371651 0.026001 0.359476 F\n0.026001 0.371651 0.859476 F\n0.345651 0.973999 0.859476 F\n0.628349 0.654350 0.859476 F\n0.628349 0.973999 0.640524 F\n0.345651 0.371652 0.640524 F\n0.973999 0.345651 0.359476 F\n0.654350 0.026001 0.140524 F\n0.973999 0.628349 0.140524 F\n0.026001 0.654350 0.640524 F\n0.371652 0.345651 0.140524 F\n",
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{
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"structure_string": "Li2 Sb2 W2 O12\n1.0\n3.725093 2.098589 -5.905679\n-0.007796 4.275552 5.905679\n3.565837 -2.079540 5.893570\nLi Sb W O\n2 2 2 12\ndirect\n0.125000 0.375000 0.375000 Li\n0.624999 0.875000 0.375000 Li\n0.124999 0.875000 0.375000 Sb\n0.125000 0.875000 0.875000 Sb\n0.125000 0.375000 0.875000 W\n0.625000 0.875000 0.875000 W\n0.447079 0.941570 0.945498 O\n0.428076 0.571924 0.928093 O\n0.191570 0.197079 0.804502 O\n0.802915 0.808464 0.189994 O\n0.447084 0.941535 0.560005 O\n0.039509 0.960490 0.539515 O\n0.058464 0.552916 0.560005 O\n0.802920 0.808430 0.804501 O\n0.210490 0.789510 0.210485 O\n0.191536 0.197084 0.189995 O\n0.058430 0.552921 0.945499 O\n0.821924 0.178076 0.821907 O\n",
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"created_at": "2022-09-04T14:38:27.610641Z",
"updated_at": "2022-09-04T14:38:27.610671Z",
"structure_string": "Li2 Ca2 Ni2 F12\n1.0\n2.531000 -4.383820 -0.000000\n2.531000 4.383820 -0.000000\n0.000000 -0.000000 9.789304\nLi Ca Ni F\n2 2 2 12\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.016886 0.368560 0.359701 F\n0.368560 0.016886 0.859701 F\n0.631440 0.648326 0.359701 F\n0.016886 0.648325 0.140299 F\n0.631440 0.983114 0.140299 F\n0.368560 0.351675 0.640298 F\n0.648325 0.016886 0.640298 F\n0.648326 0.631440 0.859701 F\n0.983114 0.631440 0.640298 F\n0.351675 0.368560 0.140299 F\n0.351675 0.983114 0.359701 F\n0.983114 0.351675 0.859701 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ni",
"F"
],
"chemical_system": "Ca-F-Li-Ni",
"density": 3.358830227850351,
"density_atomic": 0.08286017289869643,
"volume": 217.23343519939937,
"volume_molar": 7.26783513638401,
"formula_full": "Li2 Ca2 Ni2 F12",
"formula_reduced": "LiCaNiF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.0,
"spacegroup": 163
}
]
}