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{
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{
"id": "mp-1106005",
"created_at": "2022-09-04T14:41:10.828107Z",
"structure_string": "Yb4 Ag4 Se8\n1.0\n4.365113 0.000000 0.000000\n0.000000 6.720339 0.000000\n0.000000 0.000000 13.844847\nYb Ag Se\n4 4 8\ndirect\n0.246793 0.699973 0.624040 Yb\n0.746793 0.800027 0.375960 Yb\n0.753207 0.199973 0.875960 Yb\n0.253207 0.300027 0.124040 Yb\n0.502168 0.703241 0.872268 Ag\n0.002168 0.796759 0.127732 Ag\n0.497832 0.203241 0.627732 Ag\n0.997832 0.296759 0.372268 Ag\n0.740369 0.903865 0.724767 Se\n0.240369 0.596135 0.275233 Se\n0.259631 0.403865 0.775233 Se\n0.759631 0.096135 0.224767 Se\n0.761494 0.487303 0.522576 Se\n0.261494 0.012697 0.477424 Se\n0.238506 0.987303 0.977424 Se\n0.738506 0.512697 0.022576 Se\n",
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{
"id": "mp-1105500",
"created_at": "2022-09-04T14:39:27.712152Z",
"structure_string": "Ba4 Ge12\n1.0\n-3.962700 3.962700 6.466136\n3.962700 -3.962700 6.466136\n3.962700 3.962700 -6.466136\nBa Ge\n4 12\ndirect\n0.826205 0.826205 0.000000 Ba\n0.173795 0.173795 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.340019 0.000000 0.340019 Ge\n0.659981 0.000000 0.659981 Ge\n0.000000 0.659981 0.659981 Ge\n0.000000 0.340019 0.340019 Ge\n0.220400 0.220400 0.636744 Ge\n0.583656 0.583656 0.363256 Ge\n0.220400 0.583656 0.000000 Ge\n0.583656 0.220400 0.000000 Ge\n0.779600 0.779600 0.363256 Ge\n0.416344 0.416344 0.636744 Ge\n0.779600 0.416344 0.000000 Ge\n0.416344 0.779600 0.000000 Ge\n",
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{
"id": "mp-1227879",
"created_at": "2022-09-04T14:46:36.061745Z",
"structure_string": "Ce10 Ni3 Sn3\n1.0\n0.000000 5.896538 6.406741\n5.375573 0.000000 6.406741\n5.375573 5.896538 0.000000\nCe Ni Sn\n10 3 3\ndirect\n0.529713 0.176259 0.457764 Ce\n0.163736 0.542236 0.823741 Ce\n0.019775 0.709357 0.290643 Ce\n0.709581 0.000221 0.999779 Ce\n0.457764 0.836264 0.529713 Ce\n0.823741 0.470287 0.163736 Ce\n0.999779 0.290419 0.709581 Ce\n0.290643 0.980225 0.019775 Ce\n0.442427 0.557573 0.049219 Ce\n0.049219 0.950781 0.442427 Ce\n0.864781 0.135219 0.115610 Ni\n0.115610 0.884390 0.864781 Ni\n0.406662 0.593338 0.406662 Ni\n0.638912 0.361088 0.638912 Sn\n0.243827 0.256173 0.243827 Sn\n0.743827 0.756173 0.743827 Sn\n",
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{
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"created_at": "2022-09-04T14:42:51.296940Z",
"structure_string": "Sm6 Ga4 Sn6\n1.0\n4.014412 -4.986165 0.000000\n4.014412 4.986165 0.000000\n0.000000 0.000000 10.145522\nSm Ga Sn\n6 4 6\ndirect\n0.636649 0.636649 0.250000 Sm\n0.363351 0.363351 0.750000 Sm\n0.798156 0.201844 0.000000 Sm\n0.201844 0.798156 0.000000 Sm\n0.201844 0.798156 0.500000 Sm\n0.798156 0.201844 0.500000 Sm\n0.315087 0.315087 0.042929 Ga\n0.684913 0.684913 0.957071 Ga\n0.684913 0.684913 0.542929 Ga\n0.315087 0.315087 0.457071 Ga\n0.087078 0.495948 0.250000 Sn\n0.912922 0.504052 0.750000 Sn\n0.495948 0.087078 0.250000 Sn\n0.504052 0.912922 0.750000 Sn\n0.023730 0.023730 0.250000 Sn\n0.976270 0.976270 0.750000 Sn\n",
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"id": "mp-567330",
"created_at": "2022-09-04T14:41:01.157879Z",
"structure_string": "Ti4 Cl12\n1.0\n3.056283 -5.293637 0.000000\n3.056283 5.293637 0.000000\n0.000000 0.000000 12.553533\nTi Cl\n4 12\ndirect\n0.000000 0.000000 0.750000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.250000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666549 0.686076 0.138150 Cl\n0.019527 0.333451 0.138150 Cl\n0.313924 0.333451 0.361850 Cl\n0.333451 0.019527 0.638150 Cl\n0.313924 0.980473 0.138150 Cl\n0.333451 0.313924 0.861850 Cl\n0.686076 0.019527 0.861850 Cl\n0.980473 0.666549 0.861850 Cl\n0.980473 0.313924 0.638150 Cl\n0.666549 0.980473 0.361850 Cl\n0.686076 0.666549 0.638150 Cl\n0.019527 0.686076 0.361850 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.521871748958713,
"density_atomic": 0.039389121564833623,
"volume": 406.20352433258387,
"volume_molar": 15.288842504618156,
"formula_full": "Ti4 Cl12",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy": -86.45851929,
"energy_per_atom": -5.403657455625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.09051929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0299475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.054000Z",
"spacegroup": 163
}
]
}