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{
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{
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"structure_string": "Li15 Ti11 Nb5 O42\n1.0\n2.568965 -4.449578 0.000000\n2.568965 4.449578 0.000000\n0.000000 0.000000 33.169184\nLi Ti Nb O\n15 11 5 42\ndirect\n0.000000 0.000000 0.199006 Li\n0.666667 0.333333 0.053784 Li\n0.666667 0.333333 0.260851 Li\n0.666667 0.333333 0.446127 Li\n0.666667 0.333333 0.553488 Li\n0.666667 0.333333 0.719544 Li\n0.666667 0.333333 0.780455 Li\n0.666667 0.333333 0.946457 Li\n0.000000 0.000000 0.871286 Li\n0.000000 0.000000 0.372391 Li\n0.000000 0.000000 0.698565 Li\n0.333333 0.666667 0.303061 Li\n0.333333 0.666667 0.801417 Li\n0.333333 0.666667 0.628682 Li\n0.333333 0.666667 0.126897 Li\n0.000000 0.000000 0.080654 Ti\n0.000000 0.000000 0.989936 Ti\n0.000000 0.000000 0.489870 Ti\n0.000000 0.000000 0.580349 Ti\n0.000000 0.000000 0.286080 Ti\n0.000000 0.000000 0.783136 Ti\n0.333333 0.666667 0.716938 Ti\n0.333333 0.666667 0.510080 Ti\n0.333333 0.666667 0.419256 Ti\n0.333333 0.666667 0.010153 Ti\n0.333333 0.666667 0.919737 Ti\n0.666667 0.333333 0.145546 Nb\n0.666667 0.333333 0.354206 Nb\n0.666667 0.333333 0.643932 Nb\n0.666667 0.333333 0.856078 Nb\n0.333333 0.666667 0.216618 Nb\n0.670982 0.958108 0.250396 O\n0.703075 0.040403 0.107349 O\n0.715471 0.047781 0.819999 O\n0.688406 0.966028 0.534437 O\n0.666557 0.695859 0.749989 O\n0.962880 0.298726 0.607103 O\n0.959671 0.288174 0.320175 O\n0.688448 0.722521 0.034490 O\n0.701274 0.664154 0.607103 O\n0.711826 0.671497 0.320175 O\n0.034073 0.311552 0.034490 O\n0.277622 0.311594 0.534437 O\n0.952219 0.667691 0.819999 O\n0.959597 0.662672 0.107349 O\n0.033972 0.722378 0.534437 O\n0.332309 0.284529 0.819999 O\n0.337328 0.296925 0.107349 O\n0.041892 0.712875 0.250396 O\n0.996522 0.626484 0.392240 O\n0.000953 0.618947 0.680001 O\n0.055652 0.700492 0.965542 O\n0.277479 0.965927 0.034490 O\n0.328503 0.040329 0.320175 O\n0.335846 0.037120 0.607103 O\n0.304141 0.970697 0.749989 O\n0.997464 0.368024 0.892922 O\n0.005895 0.372186 0.178474 O\n0.299267 0.944096 0.465420 O\n0.370560 0.002536 0.892922 O\n0.029303 0.333443 0.749989 O\n0.366291 0.994105 0.178474 O\n0.055904 0.355171 0.465420 O\n0.299508 0.355160 0.965542 O\n0.617994 0.999047 0.680001 O\n0.287125 0.329018 0.250396 O\n0.629961 0.003478 0.392240 O\n0.644840 0.944348 0.965542 O\n0.381053 0.382006 0.680001 O\n0.373516 0.370039 0.392240 O\n0.644829 0.700733 0.465420 O\n0.627814 0.633709 0.178474 O\n0.631976 0.629440 0.892922 O\n",
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{
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{
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"total_magnetization": 0.0005097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.846000Z",
"spacegroup": 12
},
{
"id": "mp-29893",
"created_at": "2022-09-04T14:48:23.956669Z",
"structure_string": "Hg8 Mo4 O16\n1.0\n9.438288 0.000000 0.000000\n0.000000 5.289485 0.000000\n0.000000 1.807244 11.050336\nHg Mo O\n8 4 16\ndirect\n0.871899 0.335303 0.936462 Hg\n0.371899 0.664697 0.563538 Hg\n0.128101 0.664697 0.063538 Hg\n0.628101 0.335303 0.436462 Hg\n0.793586 0.550855 0.576466 Hg\n0.293586 0.449145 0.923534 Hg\n0.206414 0.449145 0.423534 Hg\n0.706414 0.550855 0.076466 Hg\n0.037367 0.968558 0.716590 Mo\n0.537367 0.031442 0.783410 Mo\n0.962633 0.031442 0.283410 Mo\n0.462633 0.968558 0.216590 Mo\n0.906833 0.711162 0.716479 O\n0.406833 0.288838 0.783521 O\n0.093167 0.288838 0.283521 O\n0.593167 0.711162 0.216479 O\n0.513522 0.787698 0.910148 O\n0.013522 0.212302 0.589852 O\n0.486478 0.212302 0.089852 O\n0.986478 0.787698 0.410148 O\n0.209681 0.835960 0.710577 O\n0.709681 0.164040 0.789423 O\n0.790319 0.164040 0.289423 O\n0.290319 0.835960 0.210577 O\n0.971593 0.898824 0.142333 O\n0.471593 0.101176 0.357667 O\n0.028407 0.101176 0.857667 O\n0.528407 0.898824 0.642333 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hg",
"Mo",
"O"
],
"chemical_system": "Hg-Mo-O",
"density": 6.755863731580998,
"density_atomic": 0.05075466114895272,
"volume": 551.6734693159854,
"volume_molar": 11.86519744920859,
"formula_full": "Hg8 Mo4 O16",
"formula_reduced": "Hg2MoO4",
"formula_anonymous": "AB2C4",
"energy": -162.90674339,
"energy_per_atom": -5.818097978214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.10674339,
"band_gap": 2.0451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.541000Z",
"spacegroup": 14
},
{
"id": "mp-1370955",
"created_at": "2022-09-04T14:48:28.625566Z",
"structure_string": "K2 Dy4 Cu4 S9\n1.0\n1.975370 6.887162 0.000000\n-1.975370 6.887162 0.000000\n0.000000 5.376671 14.988255\nK Dy Cu S\n2 4 4 9\ndirect\n0.965465 0.980180 0.269351 K\n0.019820 0.034535 0.730649 K\n0.342828 0.349715 0.556514 Dy\n0.650285 0.657172 0.443486 Dy\n0.233845 0.236501 0.897492 Dy\n0.771652 0.767399 0.106220 Dy\n0.749035 0.762280 0.730587 Cu\n0.237720 0.250965 0.269413 Cu\n0.437600 0.427700 0.962541 Cu\n0.572111 0.573394 0.040752 Cu\n0.867158 0.863079 0.926112 S\n0.139484 0.138905 0.077842 S\n0.647442 0.658047 0.279775 S\n0.609375 0.613640 0.875476 S\n0.295815 0.307340 0.398250 S\n0.692660 0.704185 0.601750 S\n0.341953 0.352558 0.720225 S\n0.395799 0.390885 0.128327 S\n0.995288 0.004712 0.500000 S\n",
"nsites": 19,
"nelements": 4,
"elements": [
"K",
"Dy",
"Cu",
"S"
],
"chemical_system": "Cu-Dy-K-S",
"density": 5.1750323880225535,
"density_atomic": 0.04658904192930258,
"volume": 407.82122175493345,
"volume_molar": 12.926088433280965,
"formula_full": "K2 Dy4 Cu4 S9",
"formula_reduced": "K2Dy4Cu4S9",
"formula_anonymous": "A2B4C4D9",
"energy": -105.73716956,
"energy_per_atom": -5.565114187368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.21016956,
"band_gap": 0.9616000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.649000Z",
"spacegroup": 8
}
]
}