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{
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"structure_string": "Ba3 Y2 Cu2 Pt1 O10\n1.0\n5.855283 0.000000 0.000000\n-2.927642 6.059377 -1.707238\n0.000000 -0.009960 7.460535\nBa Y Cu Pt O\n3 2 2 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.847187 0.694374 0.460705 Ba\n0.152813 0.305626 0.539294 Ba\n0.311263 0.622526 0.126236 Y\n0.688737 0.377474 0.873763 Y\n0.410588 0.821174 0.800262 Cu\n0.589412 0.178826 0.199738 Cu\n0.500000 -0.000000 0.500000 Pt\n0.297209 0.036771 0.718715 O\n0.666844 0.333687 0.550170 O\n0.702791 0.963229 0.281284 O\n0.087209 0.632441 0.873014 O\n0.454768 0.367560 0.126985 O\n0.912791 0.367560 0.126985 O\n0.545232 0.632441 0.873014 O\n0.333156 0.666314 0.449829 O\n0.739561 0.036771 0.718715 O\n0.260439 0.963229 0.281284 O\n",
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{
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"structure_string": "Sr6 Li2 Cr2 N8 O1\n1.0\n6.162044 -0.003735 -0.005010\n2.331941 6.444382 -0.006377\n1.935512 0.363379 7.249626\nSr Li Cr N O\n6 2 2 8 1\ndirect\n0.199937 0.379369 0.300727 Sr\n0.293589 0.864710 0.071715 Sr\n0.700962 0.188691 0.464813 Sr\n0.299037 0.811308 0.535187 Sr\n0.706410 0.135289 0.928285 Sr\n0.800063 0.620630 0.699273 Sr\n0.226794 0.509965 0.908218 Li\n0.773206 0.490034 0.091782 Li\n0.212517 0.212877 0.750389 Cr\n0.787482 0.787122 0.249611 Cr\n0.014036 0.181167 0.634115 N\n0.532808 0.010096 0.264874 N\n0.985963 0.818832 0.365885 N\n0.713067 0.568446 0.356406 N\n0.923104 0.743807 0.016813 N\n0.286932 0.431553 0.643594 N\n0.467191 0.989903 0.735126 N\n0.076895 0.256192 0.983187 N\n0.500000 0.499999 -0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.670200Z",
"structure_string": "Cu6 Bi2 Se4 I2 O16\n1.0\n6.446871 -0.000000 0.000000\n0.000000 7.334498 0.000000\n0.000000 0.000000 9.820771\nCu Bi Se I O\n6 2 4 2 16\ndirect\n0.250000 0.794665 0.250000 Cu\n0.750000 0.205335 0.750000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250000 0.250571 0.250000 Bi\n0.750000 0.749429 0.750000 Bi\n0.250000 0.607112 0.943504 Se\n0.750000 0.392889 0.056496 Se\n0.750000 0.392889 0.443504 Se\n0.250000 0.607112 0.556495 Se\n0.250000 0.168002 0.750000 I\n0.750000 0.831998 0.250000 I\n0.539665 0.247272 0.415599 O\n0.250000 0.992258 0.113727 O\n0.960335 0.247272 0.084401 O\n0.750000 0.007743 0.613727 O\n0.750000 0.411898 0.617668 O\n0.460335 0.752728 0.584401 O\n0.250000 0.588103 0.382332 O\n0.039665 0.752728 0.915599 O\n0.539665 0.247272 0.084401 O\n0.750000 0.411898 0.882332 O\n0.750000 0.007743 0.886273 O\n0.250000 0.992258 0.386273 O\n0.960335 0.247272 0.415599 O\n0.039665 0.752728 0.584401 O\n0.460335 0.752728 0.915599 O\n0.250000 0.588103 0.117668 O\n",
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{
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"structure_string": "Fe1 Cu1 C5 N6 O1\n1.0\n6.238744 -0.000000 -3.405820\n-1.859286 5.955248 -3.405820\n0.007229 0.009830 7.430185\nFe Cu C N O\n1 1 5 6 1\ndirect\n0.004189 0.004189 0.008378 Fe\n0.521406 0.521407 0.042813 Cu\n0.827525 0.827526 0.655051 C\n0.802449 0.183478 0.985928 C\n0.802449 0.802450 0.985928 C\n0.183477 0.183478 0.985928 C\n0.183477 0.802450 0.985928 C\n0.302215 0.689904 0.992119 N\n0.721114 0.721115 0.442228 N\n0.689903 0.689904 0.992118 N\n0.302215 0.302215 0.992119 N\n0.155368 0.155368 0.310735 N\n0.689904 0.302215 0.992118 N\n0.260500 0.260500 0.521000 O\n",
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{
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"updated_at": "2022-09-04T14:38:29.848201Z",
"structure_string": "Ba2 Y1 Tl1 V2 O7\n1.0\n3.923462 -0.013822 -0.001472\n0.013844 3.926082 -0.003315\n0.004017 0.011612 12.843108\nBa Y Tl V O\n2 1 1 2 7\ndirect\n0.499971 0.486606 0.191957 Ba\n0.499979 0.486531 0.808067 Ba\n0.500095 0.477507 0.500000 Y\n-0.000179 0.047050 0.000012 Tl\n0.000066 -0.022026 0.367203 V\n0.000078 -0.022065 0.632795 V\n-0.000008 -0.023794 0.221257 O\n0.500068 -0.024196 0.388223 O\n0.000080 0.477075 0.388181 O\n0.000107 0.477020 0.611805 O\n0.499670 0.688393 0.000004 O\n0.500066 -0.024231 0.611767 O\n0.000006 -0.023871 0.778736 O\n",
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"formula_full": "Ba2 Y1 Tl1 V2 O7",
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{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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{
"id": "jvasp-57133",
"created_at": "2022-09-04T14:38:31.521207Z",
"updated_at": "2022-09-04T14:38:31.521228Z",
"structure_string": "Li2 Pr4 C4 N8 F6\n1.0\n6.594394 0.000000 0.000000\n-3.297197 5.278673 -2.481479\n0.000000 0.015921 8.535882\nLi Pr C N F\n2 4 4 8 6\ndirect\n0.905134 -0.000000 0.750000 Li\n0.094865 -0.000000 0.250000 Li\n0.290577 0.572966 0.667852 Pr\n0.709422 0.427033 0.332147 Pr\n0.717610 0.427033 0.832147 Pr\n0.282389 0.572966 0.167853 Pr\n0.274109 0.047826 0.952974 C\n0.773715 0.047826 0.452974 C\n0.226283 0.952173 0.547025 C\n0.725889 0.952173 0.047025 C\n0.712084 0.827250 0.366966 N\n0.163372 0.727351 0.463662 N\n0.884834 0.172750 0.133033 N\n0.836627 0.272648 0.536338 N\n0.287915 0.172750 0.633033 N\n0.563977 0.727351 0.963662 N\n0.436022 0.272648 0.036338 N\n0.115165 0.827249 0.866966 N\n0.307182 0.370456 0.365377 F\n0.393884 -0.000000 0.250000 F\n0.692816 0.629543 0.634623 F\n0.606115 -0.000000 0.750000 F\n0.936725 0.629543 0.134623 F\n0.063273 0.370456 0.865377 F\n",
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{
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"created_at": "2022-09-04T14:38:31.757316Z",
"updated_at": "2022-09-04T14:38:31.757344Z",
"structure_string": "Li4 Mn1 Co3 P4 O16\n1.0\n0.000000 4.712473 -0.009603\n5.950077 0.000000 0.000000\n0.000000 0.013635 -10.254048\nLi Mn Co P O\n4 1 3 4 16\ndirect\n0.996432 0.250697 0.996317 Li\n0.996432 0.749304 0.996317 Li\n0.502465 0.747917 0.503364 Li\n0.502465 0.252084 0.503364 Li\n0.018688 0.000000 0.279389 Mn\n0.979767 0.500000 0.723134 Co\n0.519900 0.500000 0.219645 Co\n0.477071 0.000000 0.778173 Co\n0.085854 0.500000 0.408044 P\n0.419065 0.500000 0.905294 P\n0.576005 0.000000 0.089333 P\n0.920368 0.000000 0.597846 P\n0.225577 0.705339 0.336382 O\n0.245278 0.000000 0.597299 O\n0.251208 0.000000 0.090899 O\n0.283402 0.293386 0.832625 O\n0.283402 0.706615 0.832625 O\n0.289419 0.500000 0.044664 O\n0.707033 0.000000 0.950316 O\n0.784486 0.207288 0.669644 O\n0.709929 0.207072 0.161881 O\n0.744037 0.500000 0.904207 O\n0.760912 0.500000 0.404400 O\n0.784486 0.792712 0.669644 O\n0.225577 0.294661 0.336382 O\n0.791965 0.000000 0.458534 O\n0.709929 0.792928 0.161881 O\n0.208830 0.500000 0.548396 O\n",
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{
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"created_at": "2022-09-04T14:38:31.932221Z",
"updated_at": "2022-09-04T14:38:31.932230Z",
"structure_string": "K6 Be2 P2 C2 O14\n1.0\n0.000000 5.275826 0.021828\n8.063250 0.000000 0.000000\n0.000000 -0.665200 -8.970031\nK Be P C O\n6 2 2 2 14\ndirect\n0.203101 0.750000 0.079916 K\n0.737282 0.982398 0.296514 K\n0.737282 0.517602 0.296514 K\n0.262719 0.482398 0.703486 K\n0.262719 0.017602 0.703486 K\n0.796900 0.250000 0.920083 K\n0.211098 0.250000 0.372690 Be\n0.788903 0.750000 0.627310 Be\n0.736669 0.250000 0.561880 P\n0.263331 0.750000 0.438119 P\n0.341136 0.250000 0.101862 C\n0.658865 0.750000 0.898138 C\n0.428547 0.750000 0.844179 O\n0.758783 0.091311 0.655461 O\n0.758783 0.408689 0.655461 O\n0.471624 0.250000 0.468739 O\n0.046071 0.750000 0.548856 O\n0.953930 0.250000 0.451144 O\n0.718929 0.750000 0.040519 O\n0.241218 0.591311 0.344539 O\n0.241218 0.908689 0.344539 O\n0.571454 0.250000 0.155820 O\n0.156893 0.250000 0.195004 O\n0.843107 0.750000 0.804996 O\n0.528376 0.750000 0.531261 O\n0.281072 0.250000 0.959481 O\n",
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{
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"created_at": "2022-09-04T14:38:43.138097Z",
"updated_at": "2022-09-04T14:38:43.138114Z",
"structure_string": "Mn1 Cd1 Cu4 Sn2 Se8\n1.0\n6.467969 -0.009862 2.917236\n3.836337 5.207421 2.917236\n0.003775 0.001904 11.686806\nMn Cd Cu Sn Se\n1 1 4 2 8\ndirect\n0.998897 0.001104 0.000000 Mn\n0.001863 -0.001862 0.500000 Cd\n0.749532 0.747343 0.879134 Cu\n0.749502 0.753711 0.370814 Cu\n0.252657 0.250470 0.120867 Cu\n0.246289 0.250499 0.629187 Cu\n0.501155 0.500464 0.753605 Sn\n0.499536 0.498846 0.246395 Sn\n0.605861 0.111578 0.699927 Se\n0.622466 0.105963 0.185616 Se\n0.104179 0.627618 0.947004 Se\n0.113471 0.600234 0.443848 Se\n0.372382 0.895822 0.052996 Se\n0.399767 0.886530 0.556153 Se\n0.888422 0.394140 0.300074 Se\n0.894038 0.377534 0.814384 Se\n",
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{
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"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
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{
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"created_at": "2022-09-04T14:38:46.551828Z",
"updated_at": "2022-09-04T14:38:46.551857Z",
"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-Nb-O",
"density": 5.016939752521974,
"density_atomic": 0.10393835520869874,
"volume": 269.3904472875153,
"volume_molar": 5.793954260588491,
"formula_full": "Li4 Nb2 Fe3 Co3 O16",
"formula_reduced": "Li4Nb2Fe3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.2549801428571423,
"spacegroup": 8
}
]
}