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{
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{
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"updated_at": "2022-09-04T14:37:02.047828Z",
"structure_string": "Yb4 Ti4 O12\n1.0\n5.307086 0.000000 0.000000\n0.000000 5.454641 0.000000\n0.000000 0.000000 7.573853\nYb Ti O\n4 4 12\ndirect\n0.987226 0.447073 0.750000 Yb\n0.512775 0.947073 0.750000 Yb\n0.487226 0.052927 0.250000 Yb\n0.012774 0.552927 0.250000 Yb\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.795881 0.705309 0.546174 O\n0.704120 0.205309 0.546174 O\n0.704120 0.205309 0.953826 O\n0.587867 0.476232 0.250000 O\n0.412134 0.523767 0.750000 O\n0.204120 0.294691 0.046174 O\n0.295880 0.794691 0.453826 O\n0.204120 0.294691 0.453826 O\n0.795881 0.705309 0.953826 O\n0.087866 0.023767 0.750000 O\n0.295880 0.794691 0.046174 O\n0.912135 0.976232 0.250000 O\n",
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{
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"structure_string": "Mg4 Fe8 O16\n1.0\n0.000000 8.751041 -0.007773\n2.787117 0.000000 0.000000\n0.000000 -0.008552 -10.038685\nMg Fe O\n4 8 16\ndirect\n0.242759 0.000000 0.341954 Mg\n0.757235 0.500001 0.658051 Mg\n0.742762 0.000000 0.158040 Mg\n0.257231 0.500001 0.841958 Mg\n0.408697 0.500001 0.099645 Fe\n0.591303 0.000000 0.900349 Fe\n0.091299 0.000000 0.599657 Fe\n0.908701 0.500001 0.400350 Fe\n0.553987 0.000000 0.380441 Fe\n0.946010 0.500001 0.880456 Fe\n0.053989 0.000000 0.119550 Fe\n0.446013 0.500001 0.619552 Fe\n0.456140 0.000000 0.215399 O\n0.907233 0.500001 0.070221 O\n0.092765 0.000000 0.929786 O\n0.043843 0.500001 0.715407 O\n0.956162 0.000000 0.284602 O\n0.543872 0.500001 0.784590 O\n0.119129 0.500001 0.462058 O\n0.699337 0.500001 0.324598 O\n0.619130 0.500001 0.037942 O\n0.380868 0.000000 0.962049 O\n0.199328 0.500001 0.175386 O\n0.800675 0.000000 0.824619 O\n0.592763 0.000000 0.570202 O\n0.300667 0.000000 0.675399 O\n0.880870 0.000000 0.537952 O\n0.407236 0.500001 0.429789 O\n",
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"structure_string": "V4 O8\n1.0\n2.859862 0.000000 0.000000\n0.000000 4.824817 0.000000\n0.000000 0.000000 9.282824\nV O\n4 8\ndirect\n0.250000 0.397699 0.635922 V\n0.749999 0.602302 0.364078 V\n0.749999 0.897699 0.864077 V\n0.250000 0.102302 0.135922 V\n0.250000 0.716448 0.482842 O\n0.749999 0.283552 0.517158 O\n0.749999 0.216448 0.017158 O\n0.250000 0.783552 0.982841 O\n0.250000 0.105613 0.764185 O\n0.749999 0.894388 0.235815 O\n0.250000 0.394388 0.264185 O\n0.749999 0.605613 0.735814 O\n",
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{
"id": "jvasp-18985",
"created_at": "2022-09-04T14:37:02.214431Z",
"updated_at": "2022-09-04T14:37:02.214449Z",
"structure_string": "Te4 F24\n1.0\n4.991724 0.000000 0.000000\n-0.000000 8.606093 0.000000\n0.000000 0.000000 9.475502\nTe F\n4 24\ndirect\n0.591866 0.750000 0.626962 Te\n0.091866 0.250000 0.873037 Te\n0.408133 0.250000 0.373037 Te\n0.908133 0.750000 0.126963 Te\n0.565918 0.097035 0.261200 F\n0.065919 0.902965 0.238800 F\n0.248778 0.403319 0.484152 F\n0.748778 0.596681 0.015847 F\n0.751221 0.903319 0.515847 F\n0.251222 0.096681 0.984152 F\n0.751221 0.596681 0.515847 F\n0.251222 0.403319 0.984152 F\n0.248778 0.096681 0.484152 F\n0.748778 0.903319 0.015847 F\n0.891954 0.750000 0.744600 F\n0.108045 0.250000 0.255400 F\n0.934080 0.402965 0.761200 F\n0.608045 0.750000 0.244600 F\n0.293283 0.750000 0.508542 F\n0.793283 0.250000 0.991458 F\n0.706716 0.250000 0.491458 F\n0.206717 0.750000 0.008542 F\n0.934080 0.097035 0.761200 F\n0.434081 0.902965 0.738800 F\n0.065919 0.597035 0.238800 F\n0.565918 0.402965 0.261200 F\n0.391954 0.250000 0.755400 F\n0.434081 0.597035 0.738800 F\n",
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{
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"created_at": "2022-09-04T14:37:02.406151Z",
"updated_at": "2022-09-04T14:37:02.406171Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.717460 -0.000000 0.000000\n0.000000 6.045039 0.000000\n0.000000 0.000000 9.962495\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.037013 0.750000 0.282176 Cu\n0.462987 0.750000 0.782175 Cu\n0.962987 0.250000 0.717824 Cu\n0.537013 0.250000 0.217824 Cu\n0.079230 0.250000 0.405363 P\n0.420770 0.250000 0.905363 P\n0.920770 0.750000 0.594636 P\n0.579230 0.750000 0.094637 P\n0.301934 0.250000 0.051747 O\n0.698066 0.750000 0.948253 O\n0.246936 0.750000 0.598678 O\n0.718682 0.954548 0.164403 O\n0.753065 0.250000 0.401321 O\n0.253064 0.750000 0.098679 O\n0.218682 0.045452 0.335597 O\n0.218682 0.454548 0.335597 O\n0.781318 0.545452 0.664403 O\n0.281318 0.045452 0.835597 O\n0.781318 0.954548 0.664403 O\n0.718682 0.545452 0.164403 O\n0.198066 0.250000 0.551747 O\n0.746936 0.250000 0.901321 O\n0.281318 0.454548 0.835597 O\n0.801934 0.750000 0.448253 O\n",
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"structure_string": "Na4 Zn4 F12\n1.0\n5.419848 -0.000000 0.000000\n0.000000 5.647832 0.000000\n0.000000 0.000000 7.808711\nNa Zn F\n4 4 12\ndirect\n0.017744 0.938298 0.750000 Na\n0.517744 0.561701 0.250000 Na\n0.482257 0.438298 0.750000 Na\n0.982257 0.061701 0.250000 Na\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.612300 0.042114 0.750000 F\n0.112300 0.457886 0.250000 F\n0.693385 0.301703 0.058507 F\n0.193384 0.198297 0.941493 F\n0.806616 0.801702 0.441493 F\n0.193384 0.198297 0.558507 F\n0.306616 0.698297 0.941493 F\n0.806616 0.801702 0.058507 F\n0.387700 0.957886 0.250000 F\n0.693385 0.301703 0.441493 F\n0.306616 0.698297 0.558507 F\n0.887700 0.542114 0.750000 F\n",
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"created_at": "2022-09-04T14:37:03.057721Z",
"updated_at": "2022-09-04T14:37:03.057746Z",
"structure_string": "Dy4 Tm4 O12\n1.0\n5.606785 -0.000000 0.000000\n-0.000000 5.890684 0.000000\n0.000000 0.000000 8.300159\nDy Tm O\n4 4 12\ndirect\n0.979423 0.056501 0.250000 Dy\n0.479422 0.443498 0.750000 Dy\n0.520578 0.556501 0.250000 Dy\n0.020578 0.943498 0.750000 Dy\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.814637 0.810706 0.078340 O\n0.314637 0.689293 0.578340 O\n0.314637 0.689293 0.921660 O\n0.852239 0.575572 0.750000 O\n0.147761 0.424428 0.250000 O\n0.185364 0.189294 0.578340 O\n0.685364 0.310706 0.078340 O\n0.185364 0.189294 0.921660 O\n0.814637 0.810706 0.421660 O\n0.647762 0.075572 0.750000 O\n0.685364 0.310706 0.421660 O\n0.352239 0.924427 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Tm",
"O"
],
"chemical_system": "Dy-O-Tm",
"density": 9.193427855242847,
"density_atomic": 0.07295649392511039,
"volume": 274.1359805547939,
"volume_molar": 8.254427311407959,
"formula_full": "Dy4 Tm4 O12",
"formula_reduced": "DyTmO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.36518025,
"spacegroup": 62
}
]
}