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{
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{
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"structure_string": "Cs12 La4 O12\n1.0\n7.828003 0.000000 0.000000\n0.000000 8.639810 0.000000\n0.000000 1.005026 12.438027\nCs La O\n12 4 12\ndirect\n0.339657 0.347642 0.075542 Cs\n0.619818 0.942035 0.156448 Cs\n0.821468 0.381459 0.194677 Cs\n0.321468 0.618541 0.305323 Cs\n0.119818 0.057965 0.343552 Cs\n0.839657 0.652358 0.424458 Cs\n0.160343 0.347642 0.575542 Cs\n0.880182 0.942035 0.656448 Cs\n0.678532 0.381459 0.694677 Cs\n0.178532 0.618541 0.805323 Cs\n0.380182 0.057965 0.843552 Cs\n0.660343 0.652358 0.924458 Cs\n0.090113 0.834708 0.070326 La\n0.590113 0.165292 0.429674 La\n0.409887 0.834708 0.570326 La\n0.909887 0.165292 0.929674 La\n0.355730 0.748867 0.043313 O\n0.052607 0.103429 0.093543 O\n0.942102 0.693457 0.196207 O\n0.442102 0.306543 0.303793 O\n0.552607 0.896571 0.406457 O\n0.855730 0.251133 0.456687 O\n0.144270 0.748867 0.543313 O\n0.447393 0.103429 0.593543 O\n0.557898 0.693457 0.696207 O\n0.057898 0.306543 0.803793 O\n0.947393 0.896571 0.906457 O\n0.644270 0.251133 0.956687 O\n",
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{
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"created_at": "2022-09-04T14:40:10.671725Z",
"structure_string": "Tb7 Rh1 Br12\n1.0\n5.528418 -7.495578 0.000000\n5.528418 7.495578 0.000000\n-4.634288 0.000000 8.079014\nTb Rh Br\n7 1 12\ndirect\n0.310635 0.102827 0.026112 Tb\n0.026112 0.310635 0.102827 Tb\n0.102827 0.026112 0.310635 Tb\n0.689365 0.897173 0.973888 Tb\n0.973888 0.689365 0.897173 Tb\n0.897173 0.973888 0.689365 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Rh\n0.679960 0.219599 0.072289 Br\n0.072289 0.679960 0.219599 Br\n0.219599 0.072289 0.679960 Br\n0.320040 0.780401 0.927711 Br\n0.927711 0.320040 0.780401 Br\n0.780401 0.927711 0.320040 Br\n0.468143 0.170399 0.390310 Br\n0.390310 0.468143 0.170399 Br\n0.170399 0.390310 0.468143 Br\n0.531857 0.829601 0.609690 Br\n0.609690 0.531857 0.829601 Br\n0.829601 0.609690 0.531857 Br\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.72757619,
"band_gap": 4.6834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.993000Z",
"spacegroup": 4
},
{
"id": "mp-1198812",
"created_at": "2022-09-04T14:40:10.828867Z",
"structure_string": "Tb6 Cu6 W12 O48\n1.0\n-6.847146 0.000000 0.000000\n3.122571 9.574688 0.000000\n-0.254000 -4.713707 -14.632743\nTb Cu W O\n6 6 12 48\ndirect\n0.195405 0.224827 0.014855 Tb\n0.804595 0.775173 0.985145 Tb\n0.035600 0.397523 0.675764 Tb\n0.964400 0.602477 0.324236 Tb\n0.359991 0.051388 0.343675 Tb\n0.640009 0.948612 0.656325 Tb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.170521 0.834544 0.834840 Cu\n0.829479 0.165456 0.165160 Cu\n0.320930 0.662700 0.168494 Cu\n0.679070 0.337300 0.831506 Cu\n0.350517 0.408034 0.284992 W\n0.649483 0.591966 0.715008 W\n0.191092 0.580481 0.946554 W\n0.808908 0.419519 0.053446 W\n0.162422 0.105437 0.742343 W\n0.837578 0.894563 0.257657 W\n0.505253 0.233021 0.609659 W\n0.494747 0.766979 0.390341 W\n0.331535 0.938010 0.068647 W\n0.668465 0.061990 0.931353 W\n0.024550 0.750976 0.604533 W\n0.975450 0.249024 0.395467 W\n0.593397 0.919007 0.004620 O\n0.406603 0.080993 0.995380 O\n0.953147 0.599074 0.665254 O\n0.046853 0.400926 0.334746 O\n0.120243 0.431032 0.008096 O\n0.879757 0.568968 0.991904 O\n0.715601 0.737674 0.650923 O\n0.284399 0.262326 0.349077 O\n0.431786 0.092762 0.683856 O\n0.568214 0.907238 0.316144 O\n0.722862 0.254481 0.919506 O\n0.277138 0.745519 0.080494 O\n0.372227 0.115223 0.499840 O\n0.627773 0.884777 0.500160 O\n0.757748 0.705284 0.829344 O\n0.242252 0.294716 0.170656 O\n0.921417 0.031019 0.926440 O\n0.078583 0.968981 0.073560 O\n0.929363 0.646047 0.486649 O\n0.070637 0.353953 0.513351 O\n0.081661 0.469759 0.831339 O\n0.918339 0.530241 0.168661 O\n0.167542 0.767685 0.935889 O\n0.832458 0.232315 0.064111 O\n0.559257 0.416557 0.584021 O\n0.440743 0.583443 0.415979 O\n0.891642 0.090331 0.253699 O\n0.108358 0.909669 0.746301 O\n0.537828 0.394695 0.059546 O\n0.462172 0.605305 0.940454 O\n0.553473 0.954233 0.816815 O\n0.446527 0.045767 0.183185 O\n0.242722 0.253390 0.671549 O\n0.757278 0.746610 0.328451 O\n0.753763 0.193888 0.601040 O\n0.246237 0.806112 0.398960 O\n0.004110 0.942984 0.604969 O\n0.995890 0.057016 0.395031 O\n0.273199 0.209815 0.857645 O\n0.726801 0.790185 0.142355 O\n0.674539 0.407687 0.732005 O\n0.325461 0.592313 0.267995 O\n0.907821 0.132324 0.748345 O\n0.092179 0.867676 0.251655 O\n0.377583 0.566746 0.719445 O\n0.622417 0.433254 0.280555 O\n0.298059 0.781657 0.603284 O\n0.701941 0.218343 0.396716 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Tb",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-Tb-W",
"density": 7.45853379698775,
"density_atomic": 0.07505377347428534,
"volume": 959.3121926730091,
"volume_molar": 8.023768134807085,
"formula_full": "Tb6 Cu6 W12 O48",
"formula_reduced": "TbCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -616.57246994,
"energy_per_atom": -8.563506526944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.34046994,
"band_gap": 1.3653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.060000Z",
"spacegroup": 2
}
]
}