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{
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{
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{
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{
"id": "mp-555356",
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"structure_string": "Ba13 Dy8 Zn4 Pt4 O37\n1.0\n-9.461196 9.461196 2.889191\n9.461196 -9.461196 2.889191\n9.461196 9.461196 -2.889191\nBa Dy Zn Pt O\n13 8 4 4 37\ndirect\n0.203989 0.071706 0.275695 Ba\n0.983330 0.608420 0.591750 Ba\n0.637144 0.436028 0.073173 Ba\n0.608420 0.016670 0.625090 Ba\n0.016670 0.391580 0.408250 Ba\n0.362856 0.563972 0.926827 Ba\n0.436028 0.362856 0.798884 Ba\n0.563972 0.637144 0.201116 Ba\n0.928294 0.203989 0.132284 Ba\n0.391580 0.983330 0.374910 Ba\n0.000000 0.000000 0.000000 Ba\n0.071706 0.796011 0.867716 Ba\n0.796011 0.928294 0.724305 Ba\n0.692882 0.237991 0.930873 Dy\n0.815988 0.378479 0.194467 Dy\n0.378479 0.184012 0.562491 Dy\n0.307118 0.762009 0.069127 Dy\n0.237991 0.307118 0.545108 Dy\n0.621521 0.815988 0.437509 Dy\n0.184012 0.621521 0.805533 Dy\n0.762009 0.692882 0.454892 Dy\n0.218360 0.897505 0.115865 Zn\n0.102495 0.218360 0.320855 Zn\n0.781640 0.102495 0.884135 Zn\n0.897505 0.781640 0.679145 Zn\n0.462316 0.799742 0.262057 Pt\n0.799742 0.537684 0.337426 Pt\n0.200258 0.462316 0.662574 Pt\n0.537684 0.200258 0.737943 Pt\n0.582624 0.301354 0.883977 O\n0.527002 0.221548 0.234003 O\n0.102552 0.516104 0.618656 O\n0.483896 0.102552 0.586447 O\n0.068976 0.853787 0.439203 O\n0.018052 0.429085 0.943216 O\n0.778452 0.012455 0.305454 O\n0.981948 0.570915 0.056784 O\n0.897448 0.483896 0.381344 O\n0.937786 0.875968 0.813754 O\n0.074835 0.018052 0.588966 O\n0.472998 0.778452 0.765997 O\n0.414584 0.629773 0.560797 O\n0.585416 0.370227 0.439203 O\n0.516104 0.897448 0.413553 O\n0.875968 0.062214 0.938183 O\n0.146213 0.585416 0.215190 O\n0.707001 0.472998 0.694546 O\n0.570915 0.514131 0.588966 O\n0.853787 0.414584 0.784810 O\n0.221548 0.987545 0.694546 O\n0.062214 0.124032 0.186246 O\n0.629773 0.068976 0.215190 O\n0.417376 0.698646 0.116023 O\n0.514131 0.925165 0.943216 O\n0.698646 0.582624 0.281270 O\n0.370227 0.931024 0.784810 O\n0.987545 0.292999 0.765997 O\n0.012455 0.707001 0.234003 O\n0.429085 0.485869 0.411034 O\n0.485869 0.074835 0.056784 O\n0.500000 0.500000 0.000000 O\n0.931024 0.146213 0.560797 O\n0.292999 0.527002 0.305454 O\n0.124032 0.937786 0.061817 O\n0.925165 0.981948 0.411034 O\n0.301354 0.417376 0.718730 O\n",
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{
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"id": "mp-18583",
"created_at": "2022-09-04T14:45:24.651516Z",
"structure_string": "Ti8 Si14 Ni8\n1.0\n-6.286772 6.286772 2.475459\n6.286772 -6.286772 2.475459\n6.286772 6.286772 -2.475459\nTi Si Ni\n8 14 8\ndirect\n0.310053 0.500000 0.810053 Ti\n0.134420 0.865580 0.000000 Ti\n0.500000 0.310053 0.810053 Ti\n0.689947 0.500000 0.189947 Ti\n0.865580 0.134420 0.000000 Ti\n0.134420 0.134420 0.268839 Ti\n0.865580 0.865580 0.731161 Ti\n0.500000 0.689947 0.189947 Ti\n0.248957 0.248957 0.000000 Si\n0.287979 0.000000 0.287979 Si\n0.704274 0.295726 0.000000 Si\n0.295726 0.295726 0.591453 Si\n0.704274 0.704274 0.408547 Si\n0.295726 0.704274 0.000000 Si\n0.000000 0.712021 0.712021 Si\n0.000000 0.287979 0.287979 Si\n0.751043 0.751043 0.000000 Si\n0.093290 0.500000 0.593290 Si\n0.500000 0.906710 0.406710 Si\n0.500000 0.093290 0.593290 Si\n0.906710 0.500000 0.406710 Si\n0.712021 0.000000 0.712021 Si\n0.601245 0.101245 0.202489 Ni\n0.898755 0.398755 0.797511 Ni\n0.101245 0.898755 0.500000 Ni\n0.601245 0.398755 0.500000 Ni\n0.398755 0.898755 0.797511 Ni\n0.101245 0.601245 0.202489 Ni\n0.898755 0.101245 0.500000 Ni\n0.398755 0.601245 0.500000 Ni\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ti",
"density": 5.285480919749221,
"density_atomic": 0.07665669750717033,
"volume": 391.355236731844,
"volume_molar": 7.855987742540956,
"formula_full": "Ti8 Si14 Ni8",
"formula_reduced": "Ti4Si7Ni4",
"formula_anonymous": "A4B4C7",
"energy": -205.6933233,
"energy_per_atom": -6.85644411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.6873233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.820000Z",
"spacegroup": 139
}
]
}