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{
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{
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"structure_string": "Si16 O32\n1.0\n-3.928388 3.928388 13.792584\n3.928388 -3.928388 13.792584\n3.928388 3.928388 -13.792584\nSi O\n16 32\ndirect\n0.885345 0.181870 0.703475 Si\n0.818130 0.114655 0.296525 Si\n0.931870 0.135345 0.203475 Si\n0.271605 0.068130 0.203475 Si\n0.692416 0.692416 0.384832 Si\n0.442416 0.557584 0.500000 Si\n0.818130 0.521605 0.703475 Si\n0.307584 0.307584 0.615168 Si\n0.307584 0.692416 0.000000 Si\n0.864655 0.068130 0.796525 Si\n0.057584 0.557584 0.115168 Si\n0.692416 0.307584 0.000000 Si\n0.478395 0.181870 0.296525 Si\n0.057584 0.942416 0.500000 Si\n0.442416 0.942416 0.884832 Si\n0.931870 0.728395 0.796525 Si\n0.964930 0.013160 0.390975 O\n0.622185 0.573955 0.609025 O\n0.785070 0.676045 0.548230 O\n0.271717 0.987008 0.715290 O\n0.478283 0.693573 0.215290 O\n0.127815 0.676045 0.890975 O\n0.810555 0.310555 0.500000 O\n0.763160 0.214930 0.890975 O\n0.060555 0.060555 0.000000 O\n0.689445 0.189445 0.500000 O\n0.763160 0.872185 0.548230 O\n0.785070 0.236840 0.109025 O\n0.964930 0.573955 0.951770 O\n0.271717 0.556427 0.284710 O\n0.986840 0.035070 0.609025 O\n0.443573 0.728283 0.715290 O\n0.012992 0.728283 0.284710 O\n0.426045 0.035070 0.048230 O\n0.323955 0.872185 0.109025 O\n0.306427 0.521717 0.784710 O\n0.875000 0.125000 0.250000 O\n0.478283 0.262992 0.784710 O\n0.127815 0.236840 0.451770 O\n0.622185 0.013160 0.048230 O\n0.737008 0.521717 0.215290 O\n0.939445 0.939445 0.000000 O\n0.323955 0.214930 0.451770 O\n0.875000 0.125000 0.750000 O\n0.426045 0.377815 0.390975 O\n0.875000 0.625000 0.750000 O\n0.375000 0.125000 0.250000 O\n0.986840 0.377815 0.951770 O\n",
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{
"id": "mp-1026628",
"created_at": "2022-09-04T14:41:19.467981Z",
"structure_string": "Rb1 Mg14 W1\n1.0\n6.451825 0.000000 -0.000000\n-3.225913 5.587444 0.000000\n-0.000000 0.000000 10.476723\nRb Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.177194 0.838596 0.125000 Mg\n0.158895 0.829447 0.625000 Mg\n0.661404 0.322806 0.125000 Mg\n0.670553 0.341105 0.625000 Mg\n0.661404 0.838596 0.125000 Mg\n0.670553 0.829447 0.625000 Mg\n0.332167 0.167833 0.403379 Mg\n0.332167 0.167833 0.846621 Mg\n0.332167 0.664335 0.403379 Mg\n0.332167 0.664335 0.846621 Mg\n0.835665 0.167833 0.403379 Mg\n0.835665 0.167833 0.846621 Mg\n0.833333 0.666667 0.368397 Mg\n0.833333 0.666667 0.881603 Mg\n0.166667 0.333333 0.625000 W\n",
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{
"id": "mp-555891",
"created_at": "2022-09-04T14:41:18.502326Z",
"structure_string": "Si4 O8\n1.0\n8.464716 0.000000 0.000000\n0.000000 5.186797 0.000000\n0.000000 2.551056 4.561638\nSi O\n4 8\ndirect\n0.938790 0.622418 0.647607 Si\n0.438790 0.377582 0.352393 Si\n0.063580 0.289101 0.314319 Si\n0.563580 0.710899 0.685681 Si\n0.026641 0.938629 0.470936 O\n0.526641 0.061371 0.529064 O\n0.012241 0.440817 0.973595 O\n0.465108 0.563709 0.523759 O\n0.251141 0.333517 0.334017 O\n0.512241 0.559183 0.026405 O\n0.965108 0.436291 0.476241 O\n0.751141 0.666483 0.665983 O\n",
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{
"id": "mp-758096",
"created_at": "2022-09-04T14:41:19.472969Z",
"structure_string": "Sb4 O4 F12\n1.0\n9.311850 0.000000 0.000000\n0.000000 9.311850 0.000000\n0.000000 0.000000 3.775778\nSb O F\n4 4 12\ndirect\n0.369865 0.130135 0.757506 Sb\n0.869865 0.369865 0.242494 Sb\n0.130135 0.630135 0.242494 Sb\n0.630135 0.869865 0.757506 Sb\n0.389189 0.110811 0.257522 O\n0.889189 0.389189 0.742478 O\n0.110811 0.610811 0.742478 O\n0.610811 0.889189 0.257522 O\n0.593554 0.093554 0.757602 F\n0.168952 0.106884 0.756052 F\n0.893116 0.168952 0.243948 F\n0.393116 0.331048 0.756052 F\n0.668952 0.393116 0.243948 F\n0.093554 0.406446 0.242398 F\n0.906446 0.593554 0.242398 F\n0.331048 0.606884 0.243948 F\n0.606884 0.668952 0.756052 F\n0.106884 0.831048 0.243948 F\n0.831048 0.893116 0.756052 F\n0.406446 0.906446 0.757602 F\n",
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{
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"created_at": "2022-09-04T14:41:19.475250Z",
"structure_string": "In12 Se14\n1.0\n4.134327 0.000000 0.000000\n0.000000 9.619994 0.000000\n0.000000 3.412311 17.701782\nIn Se\n12 14\ndirect\n0.743337 0.473647 0.727999 In\n0.748562 0.328301 0.533761 In\n0.252977 0.984341 0.603971 In\n0.754713 0.647334 0.046960 In\n0.254215 0.931221 0.124234 In\n0.754215 0.068779 0.875766 In\n0.248562 0.671699 0.466239 In\n0.752977 0.015659 0.396029 In\n0.754987 0.819236 0.813070 In\n0.254987 0.180764 0.186930 In\n0.254713 0.352666 0.953040 In\n0.243337 0.526353 0.272001 In\n0.754093 0.240714 0.273128 Se\n0.253642 0.246163 0.820370 Se\n0.246534 0.470141 0.592652 Se\n0.755679 0.556096 0.908143 Se\n0.254093 0.759286 0.726872 Se\n0.751223 0.120896 0.658105 Se\n0.753642 0.753837 0.179630 Se\n0.746534 0.529859 0.407348 Se\n0.753133 0.164182 0.006172 Se\n0.251223 0.879104 0.341895 Se\n0.255679 0.443904 0.091857 Se\n0.741805 0.830862 0.531993 Se\n0.241805 0.169138 0.468007 Se\n0.253133 0.835818 0.993828 Se\n",
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{
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"created_at": "2022-09-04T14:41:19.484721Z",
"structure_string": "Tb10 Sb2 Au4\n1.0\n-4.076382 4.076382 6.514491\n4.076382 -4.076382 6.514491\n4.076382 4.076382 -6.514491\nTb Sb Au\n10 2 4\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.514954 0.014954 0.814022 Tb\n0.200931 0.700931 0.185978 Tb\n0.014954 0.200931 0.500000 Tb\n0.700931 0.514954 0.500000 Tb\n0.485046 0.985046 0.185978 Tb\n0.799069 0.299069 0.814022 Tb\n0.985046 0.799069 0.500000 Tb\n0.299069 0.485046 0.500000 Tb\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136273 0.636273 0.772545 Au\n0.863727 0.363727 0.227455 Au\n0.636273 0.863727 0.500000 Au\n0.363727 0.136273 0.500000 Au\n",
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{
"id": "mp-1095946",
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"structure_string": "Ag2 Hg1 Au1\n1.0\n-5.347192 5.751045 8.130341\n5.347192 -5.751045 8.130341\n5.347192 5.751045 -8.130341\nAg Hg Au\n2 1 1\ndirect\n0.000000 0.246712 0.246712 Ag\n0.000000 0.753288 0.753288 Ag\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
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{
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{
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{
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"structure_string": "Ba1 Nb1 O3\n1.0\n4.154373 0.000000 0.000000\n0.000000 4.154373 0.000000\n0.000000 0.000000 4.154373\nBa Nb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.4437555745418145,
"density_atomic": 0.06973543964048891,
"volume": 71.69955514408147,
"volume_molar": 8.635696270140814,
"formula_full": "Ba1 Nb1 O3",
"formula_reduced": "BaNbO3",
"formula_anonymous": "ABC3",
"energy": -42.7579358,
"energy_per_atom": -8.55158716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.6969358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.828000Z",
"spacegroup": 221
},
{
"id": "mp-983123",
"created_at": "2022-09-04T14:41:20.427913Z",
"structure_string": "Hf1 Mg1 Au2\n1.0\n0.000000 3.351399 3.351399\n3.351399 0.000000 3.351399\n3.351399 3.351399 0.000000\nHf Mg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"elements": [
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"Au"
],
"chemical_system": "Au-Hf-Mg",
"density": 13.161858319860993,
"density_atomic": 0.053131440228998524,
"volume": 75.28499101021633,
"volume_molar": 11.334420324471434,
"formula_full": "Hf1 Mg1 Au2",
"formula_reduced": "HfMgAu2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:18.914000Z",
"spacegroup": 225
}
]
}