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{
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{
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{
"id": "mp-1202687",
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"structure_string": "Hg16 B8 O8 F32\n1.0\n10.013709 0.000000 0.000000\n0.000000 10.040135 0.000000\n0.000000 0.000000 11.808861\nHg B O F\n16 8 8 32\ndirect\n0.469112 0.310300 0.042729 Hg\n0.030888 0.810300 0.957271 Hg\n0.969112 0.689700 0.457271 Hg\n0.530888 0.189700 0.542729 Hg\n0.530888 0.689700 0.957271 Hg\n0.969112 0.189700 0.042729 Hg\n0.030888 0.310300 0.542729 Hg\n0.469112 0.810300 0.457271 Hg\n0.502301 0.178495 0.228637 Hg\n0.997699 0.678495 0.771363 Hg\n0.002301 0.821505 0.271363 Hg\n0.497699 0.321505 0.728637 Hg\n0.497699 0.821505 0.771363 Hg\n0.002301 0.321505 0.228637 Hg\n0.997699 0.178495 0.728637 Hg\n0.502301 0.678495 0.271363 Hg\n0.712011 0.928500 0.117491 B\n0.787989 0.428500 0.882509 B\n0.212011 0.071500 0.382509 B\n0.287989 0.571500 0.617491 B\n0.287989 0.071500 0.882509 B\n0.212011 0.571500 0.117491 B\n0.787989 0.928500 0.617491 B\n0.712011 0.428500 0.382509 B\n0.539583 0.073286 0.386772 O\n0.960417 0.573286 0.613228 O\n0.039583 0.926714 0.113228 O\n0.460417 0.426714 0.886772 O\n0.460417 0.926714 0.613228 O\n0.039583 0.426714 0.386772 O\n0.960417 0.073286 0.886772 O\n0.539583 0.573286 0.113228 O\n0.571466 0.407629 0.368405 F\n0.928534 0.907629 0.631595 F\n0.071466 0.592371 0.131595 F\n0.428534 0.092371 0.868405 F\n0.428534 0.592371 0.631595 F\n0.071466 0.092371 0.368405 F\n0.928534 0.407629 0.868405 F\n0.571466 0.907629 0.131595 F\n0.264676 0.008305 0.284500 F\n0.235324 0.508305 0.715500 F\n0.764676 0.991695 0.215500 F\n0.735324 0.491695 0.784500 F\n0.735324 0.991695 0.715500 F\n0.764676 0.491695 0.284500 F\n0.235324 0.008305 0.784500 F\n0.264676 0.508305 0.215500 F\n0.275763 0.198427 0.396541 F\n0.224237 0.698427 0.603459 F\n0.775763 0.801573 0.103459 F\n0.724237 0.301573 0.896541 F\n0.724237 0.801573 0.603459 F\n0.775763 0.301573 0.396541 F\n0.224237 0.198427 0.896541 F\n0.275763 0.698427 0.103459 F\n0.235694 0.491684 0.021402 F\n0.264306 0.991684 0.978598 F\n0.735694 0.508316 0.478598 F\n0.764306 0.008316 0.521402 F\n0.764306 0.508316 0.978598 F\n0.735694 0.008316 0.021402 F\n0.264306 0.491684 0.521402 F\n0.235694 0.991684 0.478598 F\n",
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"formula_full": "Hg16 B8 O8 F32",
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"spacegroup": 61
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{
"id": "mp-608408",
"created_at": "2022-09-04T14:46:56.782445Z",
"structure_string": "Ba2 Gd1 Sb1 O6\n1.0\n0.000000 4.607952 4.607952\n4.607952 0.000000 4.607952\n4.607952 4.607952 0.000000\nBa Gd Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 195.68333219246878,
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{
"id": "mp-556525",
"created_at": "2022-09-04T14:46:56.784955Z",
"structure_string": "Ba2 Nd4 Pt2 O10\n1.0\n6.831455 0.000000 0.000000\n0.000000 6.831455 0.000000\n0.000000 0.000000 6.000823\nBa Nd Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.674498 0.174498 0.500000 Nd\n0.825502 0.674498 0.500000 Nd\n0.174498 0.325502 0.500000 Nd\n0.325502 0.825502 0.500000 Nd\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 O\n0.361109 0.138891 0.254306 O\n0.638891 0.861109 0.254306 O\n0.138891 0.638891 0.745694 O\n0.861109 0.361109 0.254306 O\n0.500000 0.500000 0.500000 O\n0.638891 0.861109 0.745694 O\n0.361109 0.138891 0.745694 O\n0.861109 0.361109 0.745694 O\n0.138891 0.638891 0.254306 O\n",
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{
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"structure_string": "Rb1 Ru1 O3\n1.0\n3.978586 0.000000 0.000000\n0.000000 3.978586 0.000000\n0.000000 0.000000 3.978586\nRb Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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{
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"id": "mp-752733",
"created_at": "2022-09-04T14:46:55.951791Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n2.521704 5.048228 0.000000\n-2.521704 5.048228 0.000000\n0.000000 2.484914 6.611787\nTi Ga O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.360746 0.366760 0.725715 Ga\n0.366760 0.360746 0.225715 Ga\n0.633240 0.639254 0.774285 Ga\n0.639254 0.633240 0.274285 Ga\n0.249640 0.581440 0.949043 O\n0.581440 0.249640 0.449043 O\n0.968209 0.662035 0.649853 O\n0.337965 0.031791 0.850147 O\n0.662035 0.968209 0.149853 O\n0.031791 0.337965 0.350147 O\n0.418560 0.750360 0.550957 O\n0.803525 0.196475 0.750000 O\n0.750360 0.418560 0.050957 O\n0.196475 0.803525 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Ti",
"density": 5.2736630804248215,
"density_atomic": 0.09504692350337396,
"volume": 168.33790521827922,
"volume_molar": 6.335966002925099,
"formula_full": "Ti2 Ga4 O10",
"formula_reduced": "TiGa2O5",
"formula_anonymous": "AB2C5",
"energy": -119.85208719,
"energy_per_atom": -7.490755449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.98208719,
"band_gap": 2.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.260000Z",
"spacegroup": 15
}
]
}