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{
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{
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{
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"structure_string": "Mn4 Bi4 O12\n1.0\n-4.540683 -2.849894 1.716428\n4.540903 -2.850324 -1.716560\n4.516289 2.850126 8.283342\nMn Bi O\n4 4 12\ndirect\n0.786840 0.786796 0.000037 Mn\n0.712702 0.212742 0.499961 Mn\n0.249403 0.500321 0.250025 Mn\n0.250299 0.999374 0.749985 Mn\n0.546386 0.645612 0.626464 Bi\n0.019137 0.919880 0.373526 Bi\n0.955122 0.355002 0.873668 Bi\n0.481295 0.081416 0.126334 Bi\n0.092069 0.730102 0.171230 O\n0.558825 0.920869 0.828784 O\n0.407590 0.271656 0.329307 O\n0.942416 0.078283 0.670683 O\n0.956699 0.286764 0.377739 O\n0.909081 0.579070 0.622295 O\n0.540287 0.712867 0.120985 O\n0.591837 0.419192 0.878976 O\n0.391625 0.105254 0.584370 O\n0.520743 0.807098 0.415592 O\n0.108187 0.893171 0.915552 O\n0.977759 0.192830 0.084487 O\n",
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{
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{
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{
"id": "mp-559772",
"created_at": "2022-09-04T14:45:55.703837Z",
"structure_string": "Cr8 Hg24 O40\n1.0\n9.638268 0.000000 0.000000\n0.000000 10.680195 0.000000\n0.000000 0.000000 11.819865\nCr Hg O\n8 24 40\ndirect\n0.947479 0.578787 0.863669 Cr\n0.448385 0.579235 0.856430 Cr\n0.551615 0.079235 0.143570 Cr\n0.448385 0.079235 0.643570 Cr\n0.052521 0.078787 0.136331 Cr\n0.551615 0.579235 0.356430 Cr\n0.947479 0.078787 0.636331 Cr\n0.052521 0.578787 0.363669 Cr\n0.264701 0.828885 0.252364 Hg\n0.735299 0.328885 0.747636 Hg\n0.425392 0.910837 0.906108 Hg\n0.735299 0.828885 0.752364 Hg\n0.245174 0.578484 0.090374 Hg\n0.068199 0.259885 0.878545 Hg\n0.754826 0.078484 0.909626 Hg\n0.338983 0.247627 0.902561 Hg\n0.155326 0.402668 0.614540 Hg\n0.425392 0.410837 0.593892 Hg\n0.844674 0.902668 0.385460 Hg\n0.661017 0.747627 0.097439 Hg\n0.754826 0.578484 0.590374 Hg\n0.574608 0.910837 0.406108 Hg\n0.264701 0.328885 0.247636 Hg\n0.245174 0.078484 0.409626 Hg\n0.931801 0.759885 0.121455 Hg\n0.931801 0.259885 0.378545 Hg\n0.068199 0.759885 0.621455 Hg\n0.338983 0.747627 0.597439 Hg\n0.155326 0.902668 0.885460 Hg\n0.574608 0.410837 0.093892 Hg\n0.844674 0.402668 0.114540 Hg\n0.661017 0.247627 0.402561 Hg\n0.998546 0.729704 0.860292 O\n0.994821 0.004925 0.018495 O\n0.163688 0.258447 0.390898 O\n0.657848 0.402579 0.596602 O\n0.501178 0.427924 0.862544 O\n0.994821 0.504925 0.481505 O\n0.498822 0.427924 0.362544 O\n0.005179 0.004925 0.518495 O\n0.342152 0.902579 0.403398 O\n0.836312 0.758447 0.609102 O\n0.001454 0.729704 0.360292 O\n0.222488 0.578237 0.366253 O\n0.998546 0.229704 0.639708 O\n0.005179 0.504925 0.981505 O\n0.501178 0.927924 0.637456 O\n0.493636 0.650451 0.238555 O\n0.777512 0.578237 0.866253 O\n0.720669 0.079741 0.147744 O\n0.498822 0.927924 0.137456 O\n0.657848 0.902579 0.903398 O\n0.494660 0.658660 0.975339 O\n0.279331 0.079741 0.647744 O\n0.342152 0.402579 0.096602 O\n0.720669 0.579741 0.352256 O\n0.505340 0.158660 0.024661 O\n0.506364 0.650451 0.738555 O\n0.994979 0.500954 0.745920 O\n0.005021 0.500954 0.245920 O\n0.994979 0.000954 0.754080 O\n0.493636 0.150451 0.261445 O\n0.005021 0.000954 0.254080 O\n0.505340 0.658660 0.475339 O\n0.001454 0.229704 0.139708 O\n0.279331 0.579741 0.852256 O\n0.222488 0.078237 0.133747 O\n0.163688 0.758447 0.109102 O\n0.777512 0.078237 0.633747 O\n0.836312 0.258447 0.890898 O\n0.494660 0.158660 0.524661 O\n0.506364 0.150451 0.761445 O\n",
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{
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"id": "mp-21001",
"created_at": "2022-09-04T14:39:58.256526Z",
"structure_string": "Y1 Ge2 Ru2\n1.0\n-2.135925 2.135925 4.956450\n2.135925 -2.135925 4.956450\n2.135925 2.135925 -4.956450\nY Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.630207 0.630207 0.000000 Ge\n0.369793 0.369793 0.000000 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Y",
"density": 8.010457528611411,
"density_atomic": 0.05527990469275473,
"volume": 90.44878112200011,
"volume_molar": 10.89390582974231,
"formula_full": "Y1 Ge2 Ru2",
"formula_reduced": "Y(GeRu)2",
"formula_anonymous": "AB2C2",
"energy": -37.53001473,
"energy_per_atom": -7.506002946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.53001473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.650000Z",
"spacegroup": 139
}
]
}