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{
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{
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"structure_string": "Ir10 C6\n1.0\n0.000000 0.000000 2.995157\n6.922849 0.000000 0.000000\n0.000000 10.590721 0.000000\nIr C\n10 6\ndirect\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.778125 0.376127 Ir\n0.500000 0.221875 0.623873 Ir\n0.500000 0.278125 0.123873 Ir\n0.500000 0.721875 0.876127 Ir\n0.500000 0.725717 0.124641 Ir\n0.500000 0.274283 0.875359 Ir\n0.500000 0.225717 0.375359 Ir\n0.500000 0.774283 0.624641 Ir\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.752212 0.249919 C\n0.000000 0.247788 0.750081 C\n0.000000 0.252212 0.250081 C\n0.000000 0.747788 0.749919 C\n",
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{
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"structure_string": "Li3 Co3 Te1 O8\n1.0\n5.263947 -3.025274 0.000000\n5.263947 3.025274 0.000000\n3.525274 0.000000 4.943062\nLi Co Te O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Te\n0.736608 0.736608 0.736608 O\n0.770960 0.228622 0.228622 O\n0.228622 0.770960 0.228622 O\n0.263392 0.263392 0.263392 O\n0.228622 0.228622 0.770960 O\n0.229040 0.771378 0.771378 O\n0.771378 0.229040 0.771378 O\n0.771378 0.771378 0.229040 O\n",
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{
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"created_at": "2022-09-04T14:39:34.760168Z",
"structure_string": "Cs1 Zn8\n1.0\n-1.469672 3.555474 8.600846\n1.469672 -3.555474 8.600846\n1.469672 3.555474 -8.600846\nCs Zn\n1 8\ndirect\n0.749399 0.749399 0.000000 Cs\n0.316953 0.816953 0.500000 Zn\n0.183645 0.183645 0.000000 Zn\n0.537154 0.037154 0.500000 Zn\n0.962990 0.962990 0.000000 Zn\n0.880845 0.580733 0.300112 Zn\n0.620156 0.418697 0.201459 Zn\n0.217238 0.418697 0.798541 Zn\n0.280620 0.580733 0.699888 Zn\n",
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{
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"created_at": "2022-09-04T14:39:34.742885Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.981045 0.000000 0.000000\n0.155409 5.920549 0.000000\n1.850161 0.255276 9.631131\nLi Mn Co O\n9 2 5 16\ndirect\n0.246651 0.997457 0.245003 Li\n0.249441 0.257575 0.753409 Li\n0.245192 0.501387 0.244983 Li\n0.750322 0.256762 0.245651 Li\n0.754808 0.498613 0.755017 Li\n0.750559 0.742425 0.246591 Li\n0.249678 0.743238 0.754349 Li\n0.753349 0.002543 0.754997 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.001744 0.251132 0.498770 Co\n0.998256 0.748868 0.501230 Co\n0.500000 0.500000 0.500000 Co\n0.499880 0.740320 0.999631 Co\n0.500120 0.259680 0.000369 Co\n0.134460 0.765140 0.112186 O\n0.136038 0.995491 0.615461 O\n0.139291 0.229412 0.108313 O\n0.635015 0.014655 0.111197 O\n0.638158 0.274171 0.615604 O\n0.604678 0.510857 0.112810 O\n0.140397 0.494647 0.615619 O\n0.639891 0.765205 0.617329 O\n0.360109 0.234795 0.382671 O\n0.395322 0.489143 0.887190 O\n0.361842 0.725829 0.384396 O\n0.859603 0.505353 0.384381 O\n0.860709 0.770588 0.891687 O\n0.863962 0.004509 0.384539 O\n0.364985 0.985345 0.888803 O\n0.865540 0.234860 0.887814 O\n",
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{
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{
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"structure_string": "Li12 Ti28 O56\n1.0\n4.228334 9.458143 0.000000\n-4.228334 9.458143 0.000000\n0.000000 1.894864 13.242707\nLi Ti O\n12 28 56\ndirect\n0.196823 0.945255 0.036700 Li\n0.089256 0.339275 0.106874 Li\n0.766645 0.517903 0.321111 Li\n0.482097 0.233355 0.178889 Li\n0.945255 0.196823 0.536700 Li\n0.660725 0.910744 0.393126 Li\n0.339275 0.089256 0.606874 Li\n0.054745 0.803177 0.463300 Li\n0.517903 0.766645 0.821111 Li\n0.233355 0.482097 0.678889 Li\n0.910744 0.660725 0.893126 Li\n0.803177 0.054745 0.963300 Li\n0.781843 0.289609 0.143731 Ti\n0.641761 0.641231 0.072859 Ti\n0.500000 0.000000 0.000000 Ti\n0.427757 0.927371 0.215041 Ti\n0.073991 0.067354 0.285411 Ti\n0.785390 0.787040 0.142367 Ti\n0.500000 0.500000 0.000000 Ti\n0.144340 0.642915 0.072708 Ti\n0.357085 0.855660 0.427292 Ti\n0.212960 0.214610 0.357633 Ti\n0.932646 0.926009 0.214589 Ti\n0.072629 0.572243 0.284959 Ti\n0.000000 0.500000 0.500000 Ti\n0.641231 0.641761 0.572859 Ti\n0.358769 0.358239 0.427141 Ti\n0.710391 0.218157 0.356269 Ti\n0.289609 0.781843 0.643731 Ti\n0.067354 0.073991 0.785411 Ti\n0.927371 0.427757 0.715041 Ti\n0.787040 0.785390 0.642367 Ti\n0.642915 0.144340 0.572708 Ti\n0.500000 0.500000 0.500000 Ti\n0.926009 0.932646 0.714589 Ti\n0.214610 0.212960 0.857633 Ti\n0.572243 0.072629 0.784959 Ti\n0.855660 0.357085 0.927292 Ti\n0.358239 0.358769 0.927141 Ti\n0.218157 0.710391 0.856269 Ti\n0.745164 0.269082 0.003895 O\n0.873361 0.398212 0.067703 O\n0.555952 0.524275 0.129340 O\n0.018765 0.045764 0.153570 O\n0.733439 0.759429 0.010939 O\n0.412853 0.887607 0.074952 O\n0.669740 0.695009 0.203378 O\n0.827600 0.300955 0.282061 O\n0.541074 0.016140 0.139102 O\n0.383414 0.408590 0.060682 O\n0.029609 0.555628 0.146443 O\n0.901515 0.877193 0.081847 O\n0.314415 0.846161 0.290273 O\n0.187588 0.162794 0.224984 O\n0.122807 0.098485 0.418153 O\n0.837206 0.812412 0.275016 O\n0.153839 0.685585 0.209727 O\n0.444372 0.970391 0.353557 O\n0.304991 0.330260 0.296622 O\n0.591410 0.616586 0.439318 O\n0.983860 0.458926 0.360898 O\n0.269082 0.745164 0.503895 O\n0.699045 0.172400 0.217939 O\n0.524275 0.555952 0.629340 O\n0.240571 0.266561 0.489061 O\n0.954236 0.981235 0.346430 O\n0.398212 0.873361 0.567703 O\n0.112393 0.587147 0.425048 O\n0.887607 0.412853 0.574952 O\n0.475725 0.444048 0.370660 O\n0.045764 0.018765 0.653570 O\n0.601788 0.126639 0.432297 O\n0.759429 0.733439 0.510939 O\n0.300955 0.827600 0.782061 O\n0.695009 0.669740 0.703378 O\n0.016140 0.541074 0.639102 O\n0.730918 0.254836 0.496105 O\n0.408590 0.383414 0.560682 O\n0.555628 0.029609 0.646443 O\n0.846161 0.314416 0.790273 O\n0.162794 0.187588 0.724984 O\n0.877193 0.901515 0.581847 O\n0.098485 0.122807 0.918153 O\n0.970391 0.444372 0.853557 O\n0.685584 0.153839 0.709727 O\n0.812412 0.837206 0.775016 O\n0.616586 0.591410 0.939318 O\n0.458926 0.983860 0.860898 O\n0.330260 0.304991 0.796622 O\n0.172400 0.699045 0.717939 O\n0.266561 0.240571 0.989061 O\n0.587147 0.112393 0.925048 O\n0.981235 0.954236 0.846430 O\n0.126639 0.601788 0.932297 O\n0.444048 0.475725 0.870660 O\n0.254836 0.730918 0.996105 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.6363693458958877,
"density_atomic": 0.09063361570040016,
"volume": 1059.2096459810127,
"volume_molar": 6.644489148382736,
"formula_full": "Li12 Ti28 O56",
"formula_reduced": "Li3Ti7O14",
"formula_anonymous": "A3B7C14",
"energy": -835.05478896,
"energy_per_atom": -8.698487385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.58278896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0471086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.888000Z",
"spacegroup": 15
},
{
"id": "mp-1430160",
"created_at": "2022-09-04T14:39:34.789949Z",
"structure_string": "Fe1 S2\n1.0\n7.278415 -1.600448 0.000000\n7.278415 1.600448 0.000000\n6.926493 0.000000 2.749627\nFe S\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.394979 0.394979 0.394979 S\n0.605021 0.605021 0.605021 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 3.1099807014793224,
"density_atomic": 0.04683161046467416,
"volume": 64.05929606591147,
"volume_molar": 12.859136596514439,
"formula_full": "Fe1 S2",
"formula_reduced": "FeS2",
"formula_anonymous": "AB2",
"energy": -18.67320323,
"energy_per_atom": -6.224401076666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.66720323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8100385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.122000Z",
"spacegroup": 166
}
]
}