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{
"id": "mp-684731",
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"structure_string": "Ti13 S24\n1.0\n-9.030856 0.000000 0.000000\n-1.296841 -8.943066 0.000000\n3.884814 3.357305 8.851949\nTi S\n13 24\ndirect\n0.488616 0.504850 0.664900 Ti\n0.995384 0.994726 0.658632 Ti\n0.739380 0.240756 0.826490 Ti\n0.000000 0.500000 0.000000 Ti\n0.248295 0.759973 0.832242 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.751705 0.240027 0.167758 Ti\n0.260620 0.759244 0.173510 Ti\n0.511384 0.495150 0.335100 Ti\n0.004616 0.005274 0.341368 Ti\n0.748448 0.242229 0.495155 Ti\n0.251552 0.757771 0.504845 Ti\n0.458915 0.295337 0.751421 S\n0.962916 0.797296 0.753310 S\n0.710993 0.041089 0.917936 S\n0.208727 0.545379 0.918307 S\n0.789770 0.454559 0.749716 S\n0.286164 0.959692 0.748115 S\n0.465328 0.297329 0.087079 S\n0.961668 0.792289 0.085611 S\n0.038332 0.207711 0.914389 S\n0.534672 0.702671 0.912921 S\n0.210230 0.545441 0.250284 S\n0.713836 0.040308 0.251885 S\n0.791273 0.454621 0.081693 S\n0.289007 0.958911 0.082064 S\n0.464305 0.297623 0.420573 S\n0.963046 0.794978 0.417120 S\n0.037084 0.202704 0.246690 S\n0.541085 0.704663 0.248579 S\n0.209110 0.550252 0.585741 S\n0.707980 0.040667 0.582088 S\n0.790890 0.449748 0.414259 S\n0.292020 0.959333 0.417912 S\n0.036954 0.205022 0.582880 S\n0.535695 0.702377 0.579427 S\n",
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{
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{
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"id": "mp-764992",
"created_at": "2022-09-04T14:46:38.270989Z",
"structure_string": "Co29 Ge13 O56\n1.0\n6.644714 -7.866073 0.000000\n6.644714 7.866073 0.000000\n-2.667213 0.000000 9.945516\nCo Ge O\n29 13 56\ndirect\n0.801815 0.088551 0.732532 Co\n0.945234 0.160476 0.517746 Co\n0.661102 0.017659 0.943946 Co\n0.947405 0.661993 0.519712 Co\n0.661993 0.519712 0.947405 Co\n0.803215 0.089236 0.232336 Co\n0.875007 0.375360 0.375259 Co\n0.590049 0.232675 0.803695 Co\n0.750040 0.750040 0.750040 Co\n0.518227 0.447713 0.658837 Co\n0.375360 0.375259 0.875007 Co\n0.803695 0.590049 0.232675 Co\n0.943946 0.661102 0.017659 Co\n0.658837 0.518227 0.447713 Co\n0.302878 0.089764 0.232094 Co\n0.375593 0.375593 0.375593 Co\n0.732532 0.801815 0.088551 Co\n0.089236 0.232336 0.803215 Co\n0.160476 0.517746 0.945234 Co\n0.447713 0.658837 0.518227 Co\n0.519712 0.947405 0.661993 Co\n0.232094 0.302878 0.089764 Co\n0.089764 0.232094 0.302878 Co\n0.517746 0.945234 0.160476 Co\n0.232675 0.803695 0.590049 Co\n0.375259 0.875007 0.375360 Co\n0.088551 0.732532 0.801815 Co\n0.232336 0.803215 0.089236 Co\n0.017659 0.943946 0.661102 Co\n0.856478 0.428758 0.714325 Ge\n0.321704 0.036623 0.893437 Ge\n0.893437 0.321704 0.036623 Ge\n0.606493 0.177690 0.462680 Ge\n0.571941 0.286551 0.143331 Ge\n0.428758 0.714325 0.856478 Ge\n0.714325 0.856478 0.428758 Ge\n0.286551 0.143331 0.571941 Ge\n0.999205 0.999205 0.999205 Ge\n0.462680 0.606493 0.177690 Ge\n0.177690 0.462680 0.606493 Ge\n0.143331 0.571941 0.286551 Ge\n0.036623 0.893437 0.321704 Ge\n0.981607 0.053635 0.840457 O\n0.768256 0.200313 0.912688 O\n0.982982 0.053113 0.338814 O\n0.981094 0.551153 0.839135 O\n0.908997 0.268098 0.696225 O\n0.697340 0.410545 0.767558 O\n0.839521 0.482348 0.555196 O\n0.984314 0.554426 0.340826 O\n0.554426 0.340826 0.984314 O\n0.923077 0.768843 0.692693 O\n0.911357 0.269008 0.195721 O\n0.624690 0.127349 0.622610 O\n0.765539 0.196554 0.409638 O\n0.768843 0.692693 0.923077 O\n0.480523 0.055837 0.839522 O\n0.551673 0.335271 0.479093 O\n0.615699 0.615699 0.615699 O\n0.839522 0.480523 0.055837 O\n0.483090 0.052839 0.338872 O\n0.269008 0.195721 0.911357 O\n0.912688 0.768256 0.200313 O\n0.692693 0.923077 0.768843 O\n0.695868 0.411303 0.268331 O\n0.482348 0.555196 0.839521 O\n0.839135 0.981094 0.551153 O\n0.625614 0.126949 0.124568 O\n0.551153 0.839135 0.981094 O\n0.767558 0.697340 0.410545 O\n0.411303 0.268331 0.695868 O\n0.840457 0.981607 0.053635 O\n0.126949 0.124568 0.625614 O\n0.412178 0.268783 0.195794 O\n0.268098 0.696225 0.908997 O\n0.555196 0.839521 0.482348 O\n0.696225 0.908997 0.268098 O\n0.268783 0.195794 0.412178 O\n0.410545 0.767558 0.697340 O\n0.196554 0.409638 0.765539 O\n0.053113 0.338814 0.982982 O\n0.479093 0.551673 0.335271 O\n0.622610 0.624690 0.127349 O\n0.335271 0.479093 0.551673 O\n0.338872 0.483090 0.052839 O\n0.127349 0.622610 0.624690 O\n0.409638 0.765539 0.196554 O\n0.052839 0.338872 0.483090 O\n0.200313 0.912688 0.768256 O\n0.340826 0.984314 0.554426 O\n0.195794 0.412178 0.268783 O\n0.123114 0.123114 0.123114 O\n0.268331 0.695868 0.411303 O\n0.053635 0.840457 0.981607 O\n0.124568 0.625614 0.126949 O\n0.338814 0.982982 0.053113 O\n0.055837 0.839522 0.480523 O\n0.195721 0.911357 0.269008 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-O",
"density": 5.668997003538637,
"density_atomic": 0.09426153206682363,
"volume": 1039.660589544907,
"volume_molar": 6.388757564146954,
"formula_full": "Co29 Ge13 O56",
"formula_reduced": "Co29Ge13O56",
"formula_anonymous": "A13B29C56",
"energy": -701.0435294199999,
"energy_per_atom": -7.153505402244897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.06952942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.0168163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.087000Z",
"spacegroup": 146
}
]
}