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{
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{
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{
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"structure_string": "Li2 Ti1 Cr1 O4\n1.0\n0.000000 4.956471 -0.006052\n2.927145 0.000000 0.000000\n0.000000 -1.660713 -4.894063\nLi Ti Cr O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 -0.000000 Li\n0.500000 0.000000 0.499999 Ti\n0.000000 0.499999 0.500000 Cr\n0.761651 0.000000 0.266911 O\n0.255742 0.499999 0.262200 O\n0.238349 0.000000 0.733088 O\n0.744259 0.499999 0.737799 O\n",
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{
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"updated_at": "2022-09-04T14:38:28.529418Z",
"structure_string": "K6 Sn10 Cl6 F20\n1.0\n4.341867 -0.000000 -0.000000\n-2.170933 9.509442 0.000000\n-0.000000 -0.000000 20.755025\nK Sn Cl F\n6 10 6 20\ndirect\n0.000000 0.000000 0.000000 K\n0.441202 0.882404 0.163681 K\n0.441202 0.882404 0.336320 K\n0.558799 0.117596 0.663681 K\n0.558799 0.117596 0.836320 K\n0.000000 0.000000 0.500000 K\n0.672614 0.345227 0.501123 Sn\n0.870882 0.741763 0.648971 Sn\n0.327387 0.654773 0.001123 Sn\n0.129119 0.258237 0.351029 Sn\n0.672614 0.345227 -0.001123 Sn\n0.129119 0.258237 0.148971 Sn\n0.870882 0.741763 0.851029 Sn\n0.205008 0.410015 0.750000 Sn\n0.794993 0.589984 0.250000 Sn\n0.327387 0.654773 0.498877 Sn\n0.185809 0.371618 0.613144 Cl\n0.814192 0.628382 0.113144 Cl\n0.814192 0.628382 0.386856 Cl\n0.419400 0.838800 0.750000 Cl\n0.185809 0.371618 0.886856 Cl\n0.580601 0.161200 0.250000 Cl\n0.142375 0.284750 0.463269 F\n0.376614 0.753226 0.899436 F\n0.429112 0.858222 0.035635 F\n0.857626 0.715250 0.536731 F\n0.623387 0.246774 0.399436 F\n0.429112 0.858222 0.464365 F\n0.326828 0.653654 0.250000 F\n0.623387 0.246774 0.100564 F\n0.570889 0.141778 0.535636 F\n0.673174 0.346346 0.750000 F\n0.977083 0.954162 0.871488 F\n0.022919 0.045838 0.371488 F\n0.857626 0.715250 0.963269 F\n0.094128 0.188256 0.750000 F\n0.376614 0.753226 0.600564 F\n0.022919 0.045838 0.128512 F\n0.142375 0.284750 0.036731 F\n0.905873 0.811744 0.250000 F\n0.977083 0.954162 0.628513 F\n0.570889 0.141778 0.964365 F\n",
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{
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"structure_string": "Na6 Li2 P4 O14\n1.0\n-2.755504 -4.573100 0.000000\n-2.755504 4.573100 0.000000\n0.000000 0.000000 -12.253921\nNa Li P O\n6 2 4 14\ndirect\n0.655875 0.655875 0.000000 Na\n0.344123 0.344123 0.500000 Na\n0.301309 0.955468 0.879883 Na\n0.955468 0.301309 0.120117 Na\n0.698690 0.044531 0.379883 Na\n0.044531 0.698690 0.620117 Na\n0.539597 0.460401 0.750000 Li\n0.460401 0.539597 0.250000 Li\n0.689651 0.024880 0.647859 P\n0.024880 0.689651 0.352141 P\n0.975119 0.310348 0.852141 P\n0.310348 0.975119 0.147859 P\n0.867867 0.216860 0.555325 O\n0.454341 0.091619 0.686998 O\n0.091619 0.454341 0.313002 O\n0.545657 0.908379 0.186998 O\n0.908379 0.545657 0.813001 O\n0.216860 0.867867 0.444675 O\n0.292320 0.416789 0.872210 O\n0.783138 0.132131 0.944675 O\n0.583209 0.707678 0.627790 O\n0.707678 0.583209 0.372210 O\n0.416789 0.292320 0.127790 O\n0.909426 0.090573 0.750000 O\n0.132131 0.783138 0.055325 O\n0.090573 0.909426 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:10.483001Z",
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"structure_string": "Ba2 Ti6 N2 O11\n1.0\n0.000000 3.945926 0.000000\n-7.606817 1.972964 -0.046175\n-1.457953 -0.000000 9.120372\nBa Ti N O\n2 6 2 11\ndirect\n0.545789 0.908420 0.764980 Ba\n0.454211 0.091580 0.235020 Ba\n0.121789 0.756420 0.087487 Ti\n0.172151 0.655697 0.441575 Ti\n0.242663 0.514672 0.757378 Ti\n0.757337 0.485328 0.242621 Ti\n0.827849 0.344303 0.558424 Ti\n0.878211 0.243580 0.912513 Ti\n0.703276 0.593448 0.420831 N\n0.296724 0.406552 0.579169 N\n0.873343 0.253314 0.382618 O\n0.837398 0.325206 0.090474 O\n0.362330 0.275341 0.890603 O\n0.243075 0.513851 0.230334 O\n0.074840 0.850318 0.288370 O\n0.637670 0.724659 0.109396 O\n0.162602 0.674795 0.909526 O\n0.126657 0.746686 0.617381 O\n0.925160 0.149682 0.711629 O\n0.756925 0.486149 0.769665 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Mn2 Fe3 Co3 O16\n1.0\n5.579642 -0.000484 0.001238\n-2.789367 4.859806 0.084478\n-0.002102 -0.153420 8.611279\nMn Fe Co O\n2 3 3 16\ndirect\n0.663880 0.327780 0.486887 Mn\n0.331811 0.663639 0.991007 Mn\n0.834254 0.668522 0.210402 Fe\n0.168510 0.832954 0.712284 Fe\n0.664424 0.832953 0.712287 Fe\n0.336293 0.169789 0.208614 Co\n0.833480 0.169790 0.208616 Co\n0.167042 0.334100 0.708842 Co\n0.166107 0.828067 0.101090 O\n0.334367 0.668752 0.600030 O\n0.480357 0.520035 0.838587 O\n0.039666 0.520040 0.838584 O\n0.833864 0.667751 0.598936 O\n0.166820 0.333665 0.100197 O\n0.959113 0.480262 0.340036 O\n-0.000523 -0.001039 0.317540 O\n0.832143 0.164515 0.600419 O\n-0.000549 -0.001083 0.820327 O\n0.482458 0.964937 0.842350 O\n0.670057 0.340139 0.099645 O\n0.520792 0.041593 0.337509 O\n0.332356 0.164517 0.600416 O\n0.521135 0.480266 0.340029 O\n0.661943 0.828071 0.101091 O\n",
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{
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"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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"created_at": "2022-09-04T14:38:11.123682Z",
"updated_at": "2022-09-04T14:38:11.123714Z",
"structure_string": "Ba2 Y1 Co3 O8\n1.0\n3.870417 -0.000000 0.000000\n-0.000000 3.870417 -0.000000\n0.000000 -0.000000 11.715089\nBa Y Co O\n2 1 3 8\ndirect\n0.500000 0.500000 0.171701 Ba\n0.500000 0.500000 0.828357 Ba\n0.500000 0.500000 0.499991 Y\n0.000000 0.000000 0.346986 Co\n0.000000 0.000000 0.000059 Co\n0.000000 0.000000 0.653014 Co\n0.000000 0.500000 0.379963 O\n0.500000 0.000000 0.379963 O\n0.500000 0.000000 0.000021 O\n0.000000 0.000000 0.185575 O\n0.000000 0.500000 0.619979 O\n0.500000 0.000000 0.619979 O\n0.000000 0.000000 0.814391 O\n0.000000 0.500000 0.000021 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Y",
"density": 6.32404500949021,
"density_atomic": 0.07977502082564504,
"volume": 175.49352986817976,
"volume_molar": 7.54890528096745,
"formula_full": "Ba2 Y1 Co3 O8",
"formula_reduced": "Ba2YCo3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.634331292142857,
"spacegroup": 123
}
]
}