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{
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{
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},
{
"id": "mp-1045890",
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"structure_string": "Zn2 Co9 O13\n1.0\n1.463670 4.960037 0.000000\n-1.463670 4.960037 0.000000\n0.000000 2.537225 16.580859\nZn Co O\n2 9 13\ndirect\n0.793185 0.793185 0.232545 Zn\n0.206815 0.206815 0.767455 Zn\n0.500000 0.500000 0.500000 Co\n0.358244 0.358244 0.040645 Co\n0.641756 0.641756 0.959355 Co\n0.248810 0.248810 0.417180 Co\n0.751190 0.751190 0.582820 Co\n0.072473 0.072473 0.127820 Co\n0.927527 0.927527 0.872180 Co\n0.007937 0.007937 0.329589 Co\n0.992063 0.992063 0.670411 Co\n0.000000 0.000000 0.000000 O\n0.143707 0.143707 0.223009 O\n0.856293 0.856293 0.776991 O\n0.701504 0.701504 0.070539 O\n0.298496 0.298496 0.929461 O\n0.429392 0.429392 0.144029 O\n0.570608 0.570608 0.855971 O\n0.368270 0.368270 0.308289 O\n0.631730 0.631730 0.691711 O\n0.609819 0.609819 0.390566 O\n0.390181 0.390181 0.609434 O\n0.877666 0.877666 0.464946 O\n0.122334 0.122334 0.535054 O\n",
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{
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{
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"structure_string": "Cu4 Ag2 P2 S8\n1.0\n6.205047 0.000000 0.000000\n0.000000 6.321748 0.000000\n0.000000 0.000000 7.661543\nCu Ag P S\n4 2 2 8\ndirect\n0.009741 0.185237 0.752575 Cu\n0.009741 0.185237 0.247425 Cu\n0.509741 0.814763 0.747425 Cu\n0.509741 0.814763 0.252575 Cu\n0.004619 0.647203 0.500000 Ag\n0.504619 0.352797 0.000000 Ag\n0.500597 0.312544 0.500000 P\n0.000597 0.687456 0.000000 P\n0.378082 0.160040 0.721261 S\n0.378082 0.160040 0.278739 S\n0.878082 0.839960 0.778739 S\n0.878082 0.839960 0.221261 S\n0.836542 0.280289 0.500000 S\n0.336542 0.719711 0.000000 S\n0.411166 0.631834 0.500000 S\n0.911166 0.368166 0.000000 S\n",
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{
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"structure_string": "Al4 C1 O1\n1.0\n2.629853 0.187341 -1.278837\n-1.391431 6.012877 5.054116\n-0.564838 0.931767 5.791276\nAl C O\n4 1 1\ndirect\n0.246043 0.602189 0.613777 Al\n0.634602 0.085107 0.998255 Al\n0.313182 0.575015 0.197094 Al\n0.596114 0.026187 0.526255 Al\n0.964281 0.779379 0.648987 C\n0.258633 0.220449 0.492566 O\n",
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{
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{
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{
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"structure_string": "Li2 Ti3 O6\n1.0\n4.410448 2.551183 0.000000\n-4.410448 2.551183 0.000000\n0.000000 1.680997 4.999535\nLi Ti O\n2 3 6\ndirect\n0.832627 0.167373 0.500000 Li\n0.167373 0.832627 0.500000 Li\n0.662526 0.337474 0.000000 Ti\n0.337474 0.662526 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.248319 0.248319 0.226564 O\n0.935590 0.592890 0.221225 O\n0.592890 0.935590 0.221225 O\n0.407110 0.064410 0.778775 O\n0.064410 0.407110 0.778775 O\n0.751681 0.751681 0.773436 O\n",
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"formula_full": "Li2 Ti3 O6",
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{
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"structure_string": "Rb4 Zn4 S4 Cl4 O16\n1.0\n9.818724 0.000000 0.000000\n0.000000 7.367844 0.000000\n0.000000 0.842789 8.459494\nRb Zn S Cl O\n4 4 4 4 16\ndirect\n0.418728 0.637181 0.698979 Rb\n0.918728 0.362819 0.801021 Rb\n0.081272 0.637181 0.198979 Rb\n0.581272 0.362819 0.301021 Rb\n0.695906 0.905542 0.044083 Zn\n0.804094 0.905542 0.544083 Zn\n0.195906 0.094458 0.455917 Zn\n0.304094 0.094458 0.955917 Zn\n0.929328 0.105316 0.234259 S\n0.070672 0.894684 0.765741 S\n0.429328 0.894684 0.265741 S\n0.570672 0.105316 0.734259 S\n0.183204 0.373183 0.529112 Cl\n0.816796 0.626817 0.470888 Cl\n0.683204 0.626817 0.970888 Cl\n0.316796 0.373183 0.029112 Cl\n0.623932 0.966513 0.631479 O\n0.838535 0.112034 0.376866 O\n0.661465 0.112034 0.876866 O\n0.432966 0.032686 0.786450 O\n0.436481 0.712856 0.350383 O\n0.563519 0.287144 0.649617 O\n0.161465 0.887966 0.623134 O\n0.338535 0.887966 0.123134 O\n0.376068 0.033487 0.368521 O\n0.123932 0.033487 0.868521 O\n0.876068 0.966513 0.131479 O\n0.567034 0.967314 0.213550 O\n0.932966 0.967314 0.713550 O\n0.063519 0.712856 0.850383 O\n0.936481 0.287144 0.149617 O\n0.067034 0.032686 0.286450 O\n",
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"formula_full": "Rb4 Zn4 S4 Cl4 O16",
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{
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"structure_string": "Li4 Fe3 O8\n1.0\n5.406440 -2.914299 0.000000\n5.406440 2.914299 0.000000\n3.835511 0.000000 4.797040\nLi Fe O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.640164 0.640164 0.640164 Li\n0.500000 0.500000 0.500000 Li\n0.359836 0.359836 0.359836 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.760667 0.760667 0.760667 O\n0.254629 0.254629 0.780858 O\n0.780858 0.254629 0.254629 O\n0.254629 0.780858 0.254629 O\n0.239333 0.239333 0.239333 O\n0.745371 0.745371 0.219142 O\n0.219142 0.745371 0.745371 O\n0.745371 0.219142 0.745371 O\n",
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{
"id": "mp-1211894",
"created_at": "2022-09-04T14:40:17.333538Z",
"structure_string": "K8 Sn4 H4 Cl16\n1.0\n0.000000 0.000000 -8.162355\n0.000000 -8.911606 0.000000\n-12.679299 0.000000 0.000000\nK Sn H Cl\n8 4 4 16\ndirect\n0.376930 0.750000 0.699359 K\n0.623070 0.250000 0.300641 K\n0.876930 0.250000 0.800641 K\n0.123070 0.750000 0.199359 K\n0.889906 0.750000 0.815466 K\n0.110094 0.250000 0.184534 K\n0.389906 0.250000 0.684534 K\n0.610094 0.750000 0.315466 K\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.272677 0.750000 0.959596 Cl\n0.727323 0.250000 0.040404 Cl\n0.772677 0.250000 0.540404 Cl\n0.227323 0.750000 0.459596 Cl\n0.782126 0.750000 0.547712 Cl\n0.217874 0.250000 0.452288 Cl\n0.282126 0.250000 0.952288 Cl\n0.717874 0.750000 0.047712 Cl\n0.610902 0.996057 0.789093 Cl\n0.389098 0.003943 0.210907 Cl\n0.110902 0.003943 0.710907 Cl\n0.389098 0.496057 0.210907 Cl\n0.889098 0.996057 0.289093 Cl\n0.610902 0.503943 0.789093 Cl\n0.889098 0.503943 0.289093 Cl\n0.110902 0.496057 0.710907 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Sn",
"H",
"Cl"
],
"chemical_system": "Cl-H-K-Sn",
"density": 2.446650101814626,
"density_atomic": 0.034696309116591925,
"volume": 922.2883014002622,
"volume_molar": 17.35671866354276,
"formula_full": "K8 Sn4 H4 Cl16",
"formula_reduced": "K2SnHCl4",
"formula_anonymous": "ABC2D4",
"energy": -113.20285915,
"energy_per_atom": -3.5375893484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.66285915,
"band_gap": 1.9466,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.563000Z",
"spacegroup": 62
}
]
}