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"structure_string": "Ba3 Nb1 Ga3 Si2 O14\n1.0\n4.302892 -7.452827 0.000000\n4.302892 7.452827 -0.000000\n0.000000 -0.000000 5.261464\nBa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.568625 0.568625 0.000000 Ba\n-0.000000 0.431375 0.000000 Ba\n0.431375 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.256300 0.256300 0.500000 Ga\n-0.000000 0.743700 0.500000 Ga\n0.743700 -0.000000 0.500000 Ga\n0.666667 0.333333 0.520678 Si\n0.333333 0.666667 0.479321 Si\n0.474744 0.298964 0.648099 O\n0.666667 0.333333 0.214568 O\n0.333333 0.666667 0.785431 O\n0.175781 0.701036 0.351900 O\n0.525255 0.824219 0.351900 O\n0.298964 0.474744 0.351900 O\n0.111484 0.892686 0.773096 O\n0.892686 0.111484 0.226903 O\n0.888516 0.781202 0.226903 O\n0.701036 0.175781 0.648099 O\n0.781202 0.888516 0.773096 O\n0.107314 0.218798 0.773096 O\n0.218798 0.107314 0.226903 O\n0.824219 0.525255 0.648099 O\n",
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{
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"structure_string": "Na6 Cd7 S10\n1.0\n12.796324 0.013427 4.089141\n12.112430 4.127361 4.089141\n0.013402 0.002228 10.426370\nNa Cd S\n6 7 10\ndirect\n0.707389 0.707390 0.378045 Na\n0.300507 0.300508 0.583186 Na\n0.119687 0.119688 0.249302 Na\n0.892649 0.892650 0.759240 Na\n0.989534 0.989535 0.184374 Na\n0.002843 0.002843 0.818470 Na\n0.350398 0.350398 0.047293 Cd\n0.751019 0.751021 0.900616 Cd\n0.159851 0.159852 0.711904 Cd\n0.608654 0.608655 0.030792 Cd\n0.445629 0.445630 0.476361 Cd\n0.563071 0.563072 0.520892 Cd\n0.846085 0.846087 0.298199 Cd\n0.909766 0.909767 0.050507 S\n0.535751 0.535752 0.290759 S\n0.471675 0.471676 0.693953 S\n0.886959 0.886960 0.486807 S\n0.122572 0.122573 0.510092 S\n0.683676 0.683677 0.126940 S\n0.314476 0.314477 0.848729 S\n0.287866 0.287866 0.303330 S\n0.720098 0.720100 0.682136 S\n0.081029 0.081030 0.931075 S\n",
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{
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"updated_at": "2022-09-04T14:38:43.466353Z",
"structure_string": "H6 C13 S3 O1\n1.0\n3.574016 0.191502 1.235230\n1.101883 5.768145 1.206630\n0.678452 0.391818 12.847676\nH C S O\n6 13 3 1\ndirect\n0.450648 0.132065 0.138072 H\n0.400996 0.089082 0.783358 H\n0.893187 0.901615 0.632648 H\n0.394962 0.126090 0.980472 H\n0.454463 0.094662 0.343078 H\n0.898277 0.901858 0.430156 H\n0.078516 0.622575 0.042393 C\n0.134667 0.523294 0.645195 C\n0.139315 0.523358 0.448862 C\n0.171157 0.469487 0.755922 C\n0.166989 0.505947 0.145571 C\n0.180190 0.469714 0.341549 C\n0.995521 0.744014 0.483636 C\n0.992835 0.743922 0.592675 C\n0.331247 0.278773 0.186189 C\n0.306426 0.256003 0.815601 C\n0.336105 0.258376 0.297093 C\n0.298997 0.276158 0.923276 C\n0.154592 0.505639 0.947027 C\n0.270975 0.313708 0.555719 S\n0.030140 0.696850 0.834796 S\n0.025735 0.694516 0.244632 S\n0.923163 0.840083 0.035667 O\n",
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{
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"structure_string": "H8 C13 O2\n1.0\n3.629835 -0.049656 0.334386\n0.340694 5.565503 0.881331\n0.022482 -0.418332 10.631155\nH C O\n8 13 2\ndirect\n0.800537 0.102291 0.817540 H\n0.240807 0.192825 0.442701 H\n0.254908 0.860266 0.611327 H\n0.690863 0.912407 0.171809 H\n0.312179 0.808931 0.843704 H\n0.697672 0.885765 0.407509 H\n0.732051 0.149464 0.585443 H\n0.222409 0.224962 0.208778 H\n0.333845 0.365423 0.253191 C\n0.640268 0.294465 0.641847 C\n0.343121 0.350376 0.384075 C\n0.678927 0.266686 0.771109 C\n0.463635 0.568312 0.179254 C\n0.494882 0.509904 0.581151 C\n0.378578 0.694545 0.655853 C\n0.564033 0.452595 0.844547 C\n0.588753 0.757739 0.233107 C\n0.587911 0.741581 0.364978 C\n0.407816 0.666061 0.786308 C\n0.621167 0.412931 0.981089 C\n0.471059 0.536550 0.442347 C\n0.455487 0.593157 0.046561 O\n0.800646 0.242923 0.030677 O\n",
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{
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"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
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"created_at": "2022-09-04T14:37:28.797270Z",
"updated_at": "2022-09-04T14:37:28.797298Z",
"structure_string": "Ba3 Si6 N2 O12\n1.0\n6.529272 -0.000375 -0.000125\n0.000585 7.567935 0.000202\n0.000447 3.783755 6.554230\nBa Si N O\n3 6 2 12\ndirect\n0.895293 0.333337 0.333334 Ba\n0.104707 0.666664 0.666665 Ba\n0.000000 0.000000 0.000000 Ba\n0.611349 0.764042 0.829379 Si\n0.611352 0.829372 0.406594 Si\n0.611350 0.406587 0.764031 Si\n0.388652 0.235959 0.170620 Si\n0.388649 0.170630 0.593405 Si\n0.388650 0.593414 0.235968 Si\n0.434459 0.333334 0.333325 N\n0.565542 0.666667 0.666674 N\n0.591439 0.016056 0.682152 O\n0.408561 0.698223 0.983953 O\n0.408558 0.317860 0.698189 O\n0.408562 0.983945 0.317847 O\n0.829547 0.360587 0.698762 O\n0.170455 0.301226 0.059355 O\n0.829546 0.698775 0.940644 O\n0.170453 0.639414 0.301237 O\n0.170453 0.059363 0.639407 O\n0.591443 0.682141 0.301810 O\n0.829548 0.940638 0.360592 O\n0.591440 0.301778 0.016046 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ba",
"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si",
"density": 4.104435170045593,
"density_atomic": 0.07101836900047888,
"volume": 323.85987349054597,
"volume_molar": 8.479694542068959,
"formula_full": "Ba3 Si6 N2 O12",
"formula_reduced": "Ba3Si6(NO6)2",
"formula_anonymous": "A2B3C6D12",
"energy_above_hull": 3.0477390439130434,
"spacegroup": 147
}
]
}