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{
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"structure_string": "Li1 Co5 O7 F1\n1.0\n-0.019108 4.028383 4.028383\n4.028383 -0.019108 4.028383\n4.028383 4.028383 -0.019108\nLi Co O F\n1 5 7 1\ndirect\n0.008629 0.008629 0.008629 Li\n0.245080 0.245080 0.245080 Co\n0.619331 0.619331 0.125579 Co\n0.619331 0.125579 0.619331 Co\n0.125579 0.619331 0.619331 Co\n0.625660 0.625660 0.625660 Co\n0.835904 0.387246 0.387246 O\n0.384470 0.384470 0.384470 O\n0.387246 0.835904 0.387246 O\n0.387246 0.387246 0.835904 O\n0.860601 0.860601 0.417319 O\n0.860601 0.417319 0.860601 O\n0.417319 0.860601 0.860601 O\n0.873000 0.873000 0.873000 F\n",
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"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.880348 -0.000656 -0.185341\n-2.451262 4.220085 -0.185341\n-0.423190 -0.735100 9.910402\nLi Nb Fe O\n4 1 5 12\ndirect\n0.247343 0.581540 0.740874 Li\n0.418459 0.752656 0.259126 Li\n0.581541 0.247342 0.740874 Li\n0.752657 0.418458 0.259126 Li\n0.000000 0.000000 0.000000 Nb\n0.161608 0.838390 0.500000 Fe\n0.333382 0.666617 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.666618 0.333381 0.000000 Fe\n0.838391 0.161608 0.500000 Fe\n0.867032 0.525728 0.603126 O\n0.474271 0.132967 0.396874 O\n0.790624 0.790622 0.392466 O\n0.608527 0.608526 0.884194 O\n0.391473 0.391472 0.115806 O\n0.038056 0.684326 0.115823 O\n0.525729 0.867031 0.603126 O\n0.132968 0.474270 0.396874 O\n0.315673 -0.038056 0.884176 O\n0.684327 0.038056 0.115823 O\n0.209376 0.209376 0.607534 O\n-0.038056 0.315673 0.884176 O\n",
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"structure_string": "Ho4 Sn6 Pb6 S24\n1.0\n3.926752 0.000000 0.000000\n0.000000 11.606761 0.000000\n0.000000 0.000000 20.335538\nHo Sn Pb S\n4 6 6 24\ndirect\n0.000000 0.866919 0.106694 Ho\n0.000000 0.366919 0.893306 Ho\n0.000000 0.551467 0.411869 Ho\n0.000000 0.051467 0.588131 Ho\n0.500000 0.674899 0.909842 Sn\n0.500000 0.692437 0.249463 Sn\n0.500000 0.203354 0.428684 Sn\n0.500000 0.192438 0.750537 Sn\n0.500000 0.703354 0.571316 Sn\n0.500000 0.174899 0.090158 Sn\n0.000000 0.424488 0.620919 Pb\n0.000000 0.924488 0.379081 Pb\n0.000000 0.787388 0.738126 Pb\n0.000000 0.989386 0.916036 Pb\n0.000000 0.287388 0.261874 Pb\n0.000000 0.489386 0.083965 Pb\n0.500000 0.978480 0.032817 S\n0.000000 0.255443 0.497559 S\n0.000000 0.345903 0.757158 S\n0.500000 0.357573 0.159587 S\n0.000000 0.547341 0.262587 S\n0.000000 0.091064 0.160793 S\n0.500000 0.597290 0.676607 S\n0.500000 0.511147 0.508968 S\n0.000000 0.845903 0.242842 S\n0.500000 0.011147 0.491032 S\n0.500000 0.714222 0.373978 S\n0.500000 0.214222 0.626022 S\n0.000000 0.755443 0.502441 S\n0.000000 0.756944 0.982466 S\n0.500000 0.857573 0.840413 S\n0.000000 0.256944 0.017534 S\n0.500000 0.700759 0.123697 S\n0.000000 0.591064 0.839207 S\n0.500000 0.478480 0.967184 S\n0.500000 0.392697 0.363059 S\n0.500000 0.097290 0.323393 S\n0.500000 0.892697 0.636941 S\n0.500000 0.200759 0.876303 S\n0.000000 0.047341 0.737413 S\n",
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{
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"structure_string": "Er2 C1 N2 O2\n1.0\n3.666713 -0.000000 0.000000\n-1.833356 3.175466 0.000000\n0.000000 0.000000 8.162534\nEr C N O\n2 1 2 2\ndirect\n0.666666 0.333333 0.823435 Er\n0.333332 0.666668 0.176565 Er\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.651098 N\n0.000000 0.000000 0.348901 N\n0.333332 0.666668 0.897662 O\n0.666666 0.333333 0.102338 O\n",
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"structure_string": "Ba2 Cd2 P2 F2\n1.0\n4.372231 0.000000 -0.000000\n0.000000 4.372231 0.000000\n0.000000 -0.000000 9.507901\nBa Cd P F\n2 2 2 2\ndirect\n0.750000 0.750000 0.839971 Ba\n0.250000 0.250000 0.160029 Ba\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.750000 0.750000 0.327249 P\n0.250000 0.250000 0.672751 P\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
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"structure_string": "K4 C4 N12 O8\n1.0\n6.456859 0.000000 -2.210324\n0.000000 7.180517 0.000000\n0.058752 0.000000 8.525241\nK C N O\n4 4 12 8\ndirect\n0.850719 0.888706 0.639061 K\n0.850719 0.611295 0.139061 K\n0.149281 0.111294 0.360939 K\n0.149281 0.388706 0.860939 K\n0.439136 0.447700 0.290531 C\n0.560864 0.947700 0.209469 C\n0.439136 0.052301 0.790531 C\n0.560864 0.552301 0.709469 C\n0.357891 0.553354 0.643321 N\n0.291835 0.807207 0.032871 N\n0.642109 0.446646 0.356679 N\n0.291835 0.692794 0.532871 N\n0.260468 0.460552 0.223648 N\n0.357891 0.946646 0.143321 N\n0.642109 0.053354 0.856679 N\n0.739532 0.539449 0.776352 N\n0.260467 0.039449 0.723648 N\n0.708164 0.192793 0.967129 N\n0.708165 0.307207 0.467129 N\n0.739532 0.960552 0.276352 N\n0.581548 0.298502 0.004832 O\n0.581548 0.201499 0.504832 O\n0.418452 0.701499 -0.004832 O\n0.099546 0.712972 0.469588 O\n0.099546 0.787028 0.969588 O\n0.418452 0.798502 0.495168 O\n0.900454 0.212972 0.030413 O\n0.900454 0.287028 0.530413 O\n",
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"structure_string": "Li5 Nb2 V3 O10\n1.0\n5.204124 0.052400 0.024980\n0.922365 5.063423 0.028174\n2.465735 2.139648 7.080207\nLi Nb V O\n5 2 3 10\ndirect\n0.517386 0.771480 0.411895 Li\n0.509762 0.593651 0.783163 Li\n0.000001 0.500000 0.500000 Li\n0.490239 0.406349 0.216837 Li\n0.482615 0.228520 0.588104 Li\n-0.001263 0.902019 0.684468 Nb\n0.001265 0.097981 0.315532 Nb\n0.004368 0.682169 0.099793 V\n0.500000 -0.000000 0.000000 V\n0.995633 0.317831 0.900207 V\n0.260317 0.352806 0.043808 O\n0.232888 0.960107 0.858363 O\n0.739684 0.647193 0.956191 O\n0.736986 0.842695 0.553039 O\n0.241720 0.752089 0.244894 O\n0.241577 0.555716 0.652948 O\n0.758424 0.444284 0.347052 O\n0.758282 0.247911 0.755105 O\n0.263015 0.157304 0.446961 O\n0.767113 0.039893 0.141637 O\n",
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"structure_string": "Ba3 Ca3 C6 O18\n1.0\n8.747254 0.000000 -0.000000\n-4.373627 7.575344 0.000000\n-0.000000 0.000000 6.115398\nBa Ca C O\n3 3 6 18\ndirect\n-0.000000 0.687587 0.000000 Ba\n0.687587 -0.000000 0.000000 Ba\n0.312413 0.312413 0.000000 Ba\n0.361171 -0.000000 0.500000 Ca\n0.638828 0.638828 0.500000 Ca\n-0.000000 0.361171 0.500000 Ca\n0.333332 0.666667 0.356608 C\n0.333332 0.666667 0.818229 C\n0.666667 0.333333 0.181771 C\n0.000000 0.000000 0.266671 C\n0.666667 0.333333 0.643392 C\n0.000000 0.000000 0.733329 C\n0.653992 0.475148 0.179216 O\n0.513600 0.323558 0.639228 O\n0.145647 0.995203 0.740008 O\n0.178845 0.524852 0.820784 O\n0.346007 0.821154 0.820784 O\n0.676442 0.190042 0.639228 O\n0.323557 0.513600 0.360772 O\n0.854351 0.849556 0.259992 O\n0.821154 0.346007 0.179216 O\n0.809957 0.486399 0.639228 O\n0.150443 0.004796 0.259992 O\n0.849556 0.854352 0.740008 O\n0.190042 0.676442 0.360772 O\n0.524852 0.178846 0.179216 O\n0.995203 0.145648 0.259992 O\n0.004796 0.150443 0.740008 O\n0.475147 0.653993 0.820784 O\n0.486399 0.809957 0.360772 O\n",
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{
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"created_at": "2022-09-04T14:35:50.606295Z",
"updated_at": "2022-09-04T14:35:50.606327Z",
"structure_string": "Sr4 Zn4 Se8 O24\n1.0\n4.450386 0.055130 0.000000\n-0.744941 9.253571 0.000000\n0.000000 0.000000 15.151905\nSr Zn Se O\n4 4 8 24\ndirect\n0.253337 0.533028 0.882540 Sr\n0.753338 0.033028 0.617460 Sr\n0.746664 0.466972 0.117460 Sr\n0.246664 0.966972 0.382540 Sr\n0.268279 0.787840 0.142161 Zn\n0.768279 0.287840 0.357839 Zn\n0.231722 0.712160 0.642161 Zn\n0.731722 0.212160 0.857840 Zn\n0.193110 0.573265 0.302232 Se\n0.245927 0.287590 0.504896 Se\n0.745927 0.787590 0.995104 Se\n0.754074 0.712410 0.495104 Se\n0.693111 0.073265 0.197768 Se\n0.254074 0.212410 0.004896 Se\n0.806891 0.426735 0.697769 Se\n0.306890 0.926735 0.802232 Se\n0.229653 0.390371 0.035866 O\n0.823098 0.771862 0.108204 O\n0.956550 0.266056 0.684127 O\n0.323098 0.271862 0.391797 O\n0.176903 0.228138 0.891797 O\n0.633202 0.040394 0.786889 O\n0.860421 0.292424 0.489593 O\n0.139581 0.707576 0.510407 O\n0.709199 0.413117 0.810694 O\n0.790803 0.086883 0.310693 O\n0.866799 0.459606 0.286889 O\n0.366799 0.959606 0.213112 O\n0.676904 0.728138 0.608204 O\n0.270348 0.109629 0.535866 O\n0.770349 0.609629 0.964135 O\n0.543452 0.233944 0.184127 O\n0.729653 0.890371 0.464134 O\n0.209198 0.913117 0.689307 O\n0.133202 0.540394 0.713112 O\n0.360420 0.792424 0.010407 O\n0.456550 0.766056 0.815873 O\n0.290803 0.586883 0.189307 O\n0.639581 0.207576 0.989594 O\n0.043451 0.733944 0.315873 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Se",
"O"
],
"chemical_system": "O-Se-Sr-Zn",
"density": 4.32750988294615,
"density_atomic": 0.0640402217702889,
"volume": 624.6074559747665,
"volume_molar": 9.403685049063865,
"formula_full": "Sr4 Zn4 Se8 O24",
"formula_reduced": "SrZn(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.6481554443333333,
"spacegroup": 14
}
]
}