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{
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"updated_at": "2022-09-04T14:37:10.519971Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.767814 -0.033580 0.012255\n0.776278 7.008988 0.015021\n2.821168 1.425049 6.378844\nLi V P O\n2 2 4 14\ndirect\n0.909813 0.349196 0.175245 Li\n0.090187 0.650804 0.824754 Li\n0.708310 0.193478 0.892368 V\n0.291690 0.806523 0.107632 V\n0.226377 0.189212 0.763325 P\n0.339010 0.352545 0.313007 P\n0.660990 0.647455 0.686993 P\n0.773623 0.810788 0.236675 P\n0.598841 0.741255 0.477707 O\n0.889531 0.737039 0.673903 O\n0.925673 0.643887 0.140051 O\n0.408334 0.691694 0.859830 O\n0.326930 0.574709 0.302242 O\n0.673070 0.425291 0.697758 O\n0.401159 0.258745 0.522293 O\n0.074327 0.356113 0.859949 O\n0.110469 0.262962 0.326097 O\n0.590375 0.916260 0.132542 O\n0.409625 0.083740 0.867458 O\n0.973469 0.953480 0.215310 O\n0.591666 0.308307 0.140170 O\n0.026531 0.046521 0.784690 O\n",
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"structure_string": "Nd4 Th4 O14\n1.0\n3.907363 0.000000 0.000000\n0.000000 7.994090 -0.000000\n0.000000 0.000000 11.304064\nNd Th O\n4 4 14\ndirect\n0.000000 0.250000 0.730524 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.750000 0.269476 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.250000 0.247253 Th\n0.000000 0.750000 0.752747 Th\n0.500000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.250000 0.623622 O\n0.500000 0.750000 0.886331 O\n0.000000 0.035081 0.872850 O\n0.000000 0.964919 0.127149 O\n0.000000 0.535081 0.127149 O\n0.500000 0.250000 0.113669 O\n0.000000 0.512280 0.621823 O\n0.000000 0.012280 0.378177 O\n0.000000 0.487720 0.378177 O\n0.000000 0.987720 0.621823 O\n0.500000 0.750000 0.631507 O\n0.000000 0.464919 0.872850 O\n0.500000 0.750000 0.376378 O\n0.500000 0.250000 0.368492 O\n",
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"structure_string": "Cd8 S2 F12\n1.0\n5.566766 -0.000437 -0.000475\n-0.000849 7.948966 0.000121\n-0.000813 0.000013 7.949052\nCd S F\n8 2 12\ndirect\n0.516206 0.250020 0.485989 Cd\n0.516212 0.250056 0.013991 Cd\n0.016200 0.485990 0.250024 Cd\n0.016201 0.013987 0.250024 Cd\n0.483797 0.749944 0.514008 Cd\n0.483777 0.749945 0.986007 Cd\n0.983803 0.514009 0.749930 Cd\n0.983790 0.986012 0.749966 Cd\n0.250001 0.750015 0.249986 S\n0.749990 0.249982 0.750006 S\n0.278416 0.250089 0.249945 F\n0.778415 0.249933 0.250081 F\n0.749896 0.535953 0.036168 F\n0.750078 0.536072 0.463974 F\n0.749978 0.963916 0.036084 F\n0.250050 0.464019 0.963825 F\n0.249934 0.036139 0.535980 F\n0.249968 0.036108 0.963930 F\n0.250084 0.463974 0.536064 F\n0.221577 0.750075 0.749932 F\n0.750062 0.963839 0.464006 F\n0.721576 0.749920 0.750068 F\n",
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{
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"structure_string": "Al4 Cr4 O14\n1.0\n5.750316 -0.000000 3.319947\n1.916772 5.421450 3.319947\n-0.000000 -0.000000 6.639893\nAl Cr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.655971 0.094029 0.094030 O\n0.094029 0.094029 0.655970 O\n0.655971 0.655971 0.094030 O\n0.905971 0.344029 0.344030 O\n0.344029 0.905970 0.344030 O\n0.344030 0.344029 0.905970 O\n0.344029 0.905970 0.905971 O\n0.905971 0.344029 0.905971 O\n0.094029 0.655971 0.655971 O\n0.655971 0.094029 0.655970 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625000 O\n0.905971 0.905970 0.344030 O\n0.094029 0.655971 0.094030 O\n",
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"structure_string": "Sr6 Mg2 Rh2 O12\n1.0\n6.686741 0.001725 -0.304789\n-0.319076 6.679123 -0.304789\n0.001643 0.001725 6.693683\nSr Mg Rh O\n6 2 2 12\ndirect\n0.883373 0.249999 0.616626 Sr\n0.383373 0.116625 0.750000 Sr\n0.750000 0.383373 0.116626 Sr\n0.116626 0.749999 0.383373 Sr\n0.616626 0.883373 0.250000 Sr\n0.249999 0.616625 0.883373 Sr\n0.749999 0.749999 0.749999 Mg\n0.250000 0.250000 0.250000 Mg\n0.499999 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.093436 0.287519 0.963229 O\n0.787519 0.593436 0.463229 O\n0.536770 0.212479 0.406563 O\n0.406563 0.536770 0.212480 O\n0.212480 0.406563 0.536770 O\n0.712480 0.036769 0.906563 O\n0.906563 0.712479 0.036770 O\n0.036770 0.906562 0.712480 O\n0.463229 0.787519 0.593436 O\n0.593436 0.463228 0.787519 O\n0.963229 0.093436 0.287519 O\n0.287519 0.963229 0.093436 O\n",
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"structure_string": "Li8 V2 F12\n1.0\n2.422867 4.399491 0.000554\n-2.594613 4.295957 -0.305842\n4.418591 0.432891 10.028739\nLi V F\n8 2 12\ndirect\n0.274157 0.760330 0.061687 Li\n0.866717 0.503671 0.121909 Li\n0.300945 0.400764 0.342495 Li\n0.455799 0.900745 0.842496 Li\n0.714195 0.641339 0.579431 Li\n0.403791 0.260365 0.561691 Li\n0.565037 0.141323 0.079431 Li\n0.007711 0.003662 0.621908 Li\n-0.020719 0.052617 0.334800 V\n0.133321 0.552603 0.834795 V\n0.666499 0.711059 0.965498 F\n0.127214 0.246026 0.207498 F\n0.509280 0.496538 0.465675 F\n0.864376 0.853227 0.469290 F\n-0.080726 0.746017 0.707495 F\n0.313123 0.353200 -0.030711 F\n0.028512 0.996525 0.965674 F\n0.767593 0.946887 0.205729 F\n0.429303 0.585702 0.198426 F\n0.286564 0.085709 0.698424 F\n0.156949 0.211077 0.465488 F\n0.579794 0.446907 0.705734 F\n",
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"structure_string": "Li6 V4 O8 F4\n1.0\n0.000000 5.065553 0.103924\n5.753232 0.000000 0.000000\n0.000000 -0.195090 -7.244414\nLi V O F\n6 4 8 4\ndirect\n0.310600 0.998309 0.373625 Li\n0.689399 0.001690 0.626375 Li\n0.848956 0.750000 0.362310 Li\n0.310600 0.501690 0.373625 Li\n0.689399 0.498310 0.626375 Li\n0.151044 0.250000 0.637690 Li\n0.000000 0.000000 0.000000 V\n0.488080 0.750000 0.988064 V\n0.000000 0.500000 0.000000 V\n0.511919 0.250000 0.011936 V\n0.185999 0.250000 0.147336 O\n0.826451 0.250000 0.849032 O\n0.675187 0.507578 0.143262 O\n0.324812 0.492422 0.856738 O\n0.324812 0.007578 0.856738 O\n0.814000 0.750000 0.852664 O\n0.675187 0.992421 0.143262 O\n0.173548 0.750000 0.150968 O\n-0.000000 0.500000 0.500000 F\n-0.000000 0.000000 0.500000 F\n0.524337 0.750000 0.484654 F\n0.475662 0.250000 0.515346 F\n",
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{
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"created_at": "2022-09-04T14:37:10.668346Z",
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"structure_string": "Cd8 O2 F12\n1.0\n7.584569 0.000000 0.000000\n0.000000 7.584569 -0.000000\n-0.000000 0.000000 5.482510\nCd O F\n8 2 12\ndirect\n0.251231 0.000000 0.302638 Cd\n0.500000 0.248769 0.802638 Cd\n0.500000 0.751231 0.802638 Cd\n0.748769 0.000000 0.302638 Cd\n0.248769 0.500000 0.197362 Cd\n0.751231 0.500000 0.197362 Cd\n0.000000 0.251231 0.697362 Cd\n0.000000 0.748769 0.697362 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.075804 F\n0.500000 0.000000 0.575804 F\n0.287768 0.287768 0.500000 F\n0.787768 0.212232 0.000000 F\n0.212232 0.787768 0.000000 F\n0.787768 0.787768 0.000000 F\n0.212232 0.212232 0.000000 F\n0.712232 0.287768 0.500000 F\n0.287768 0.712232 0.500000 F\n0.000000 0.500000 0.924196 F\n0.712232 0.712232 0.500000 F\n0.000000 0.500000 0.424196 F\n",
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{
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"created_at": "2022-09-04T14:37:29.848920Z",
"updated_at": "2022-09-04T14:37:29.848940Z",
"structure_string": "K3 Ir1 N6 O12\n1.0\n6.331872 0.000000 3.655708\n2.110624 5.969747 3.655708\n0.000000 -0.000000 7.311416\nK Ir N O\n3 1 6 12\ndirect\n0.749999 0.750000 0.750001 K\n0.499999 0.500000 0.500001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ir\n0.803626 0.803627 0.196374 N\n0.196372 0.803627 0.196373 N\n0.196373 0.196373 0.803628 N\n0.803627 0.196373 0.803628 N\n0.196372 0.803627 0.803628 N\n0.803627 0.196373 0.196373 N\n0.408863 -0.000000 0.591138 O\n-0.000000 0.408863 0.591137 O\n0.000000 0.000000 0.591137 O\n-0.000000 0.591137 0.000000 O\n-0.000000 0.591137 0.408863 O\n0.408863 -0.000000 0.000000 O\n-0.000000 0.408863 0.000000 O\n0.591137 -0.000000 0.408863 O\n0.591137 0.408863 0.000000 O\n0.408862 0.591137 0.000000 O\n0.591137 -0.000000 0.000000 O\n0.000000 0.000000 0.408863 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ir",
"N",
"O"
],
"chemical_system": "Ir-K-N-O",
"density": 3.518193747610747,
"density_atomic": 0.0796036777846556,
"volume": 276.369140374576,
"volume_molar": 7.565153932072254,
"formula_full": "K3 Ir1 N6 O12",
"formula_reduced": "K3Ir(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy_above_hull": 3.592702572727273,
"spacegroup": 225
}
]
}