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{
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{
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{
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"created_at": "2022-09-04T14:39:07.279542Z",
"structure_string": "Rb3 Nb1 O8\n1.0\n-3.603321 3.603321 4.127385\n3.603321 -3.603321 4.127385\n3.603321 3.603321 -4.127385\nRb Nb O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.317709 0.317709 0.271893 O\n0.954184 0.682291 0.000000 O\n0.682291 0.954184 0.000000 O\n0.045816 0.045816 0.728107 O\n0.815892 0.815892 0.590337 O\n0.774445 0.184108 0.000000 O\n0.184108 0.774445 0.000000 O\n0.225555 0.225555 0.409663 O\n",
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{
"id": "mp-29380",
"created_at": "2022-09-04T14:39:07.288410Z",
"structure_string": "K16 Te16 As8\n1.0\n8.367508 0.000000 0.000000\n0.000000 9.222823 0.000000\n0.000000 0.000000 20.493696\nK Te As\n16 16 8\ndirect\n0.250000 0.419596 0.543421 K\n0.750000 0.580404 0.456579 K\n0.750000 0.919596 0.956579 K\n0.250000 0.080404 0.043421 K\n0.250000 0.498462 0.188204 K\n0.750000 0.501538 0.811796 K\n0.750000 0.998462 0.311796 K\n0.250000 0.001538 0.688204 K\n0.250000 0.603759 0.716436 K\n0.750000 0.396241 0.283564 K\n0.750000 0.103759 0.783564 K\n0.250000 0.896241 0.216436 K\n0.250000 0.925247 0.442562 K\n0.750000 0.074753 0.557438 K\n0.750000 0.425247 0.057438 K\n0.250000 0.574753 0.942562 K\n0.996713 0.238959 0.417982 Te\n0.496713 0.761041 0.582018 Te\n0.003287 0.738959 0.082018 Te\n0.503287 0.261041 0.917982 Te\n0.003287 0.761041 0.582018 Te\n0.503287 0.238959 0.417982 Te\n0.996713 0.261041 0.917982 Te\n0.496713 0.738959 0.082018 Te\n0.991970 0.180869 0.179146 Te\n0.491970 0.819131 0.820854 Te\n0.008030 0.680869 0.320854 Te\n0.508030 0.319131 0.679146 Te\n0.008030 0.819131 0.820854 Te\n0.508030 0.180869 0.179146 Te\n0.991970 0.319131 0.679146 Te\n0.491970 0.680869 0.320854 Te\n0.250000 0.312523 0.348967 As\n0.750000 0.687477 0.651033 As\n0.750000 0.812523 0.151033 As\n0.250000 0.187477 0.848967 As\n0.250000 0.573028 0.386786 As\n0.750000 0.426972 0.613214 As\n0.750000 0.073028 0.113214 As\n0.250000 0.926972 0.886786 As\n",
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{
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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n",
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{
"id": "mp-1201600",
"created_at": "2022-09-04T14:39:07.247366Z",
"structure_string": "In8 Bi4 Se16 I4\n1.0\n4.191467 0.000000 0.000000\n0.000000 14.182152 0.000000\n0.000000 0.000000 17.315120\nIn Bi Se I\n8 4 16 4\ndirect\n0.250000 0.241203 0.497024 In\n0.250000 0.741203 0.002976 In\n0.750000 0.758797 0.502976 In\n0.750000 0.258797 0.997024 In\n0.250000 0.390865 0.861934 In\n0.250000 0.890865 0.638066 In\n0.750000 0.609135 0.138066 In\n0.750000 0.109135 0.361934 In\n0.250000 0.540062 0.394428 Bi\n0.250000 0.040062 0.105572 Bi\n0.750000 0.459938 0.605572 Bi\n0.750000 0.959938 0.894428 Bi\n0.250000 0.104902 0.956788 Se\n0.250000 0.604902 0.543212 Se\n0.750000 0.895098 0.043212 Se\n0.750000 0.395098 0.456788 Se\n0.250000 0.220321 0.337353 Se\n0.250000 0.720321 0.162647 Se\n0.750000 0.779679 0.662647 Se\n0.750000 0.279679 0.837353 Se\n0.250000 0.324869 0.636122 Se\n0.250000 0.824869 0.863878 Se\n0.750000 0.675131 0.363878 Se\n0.750000 0.175131 0.136122 Se\n0.250000 0.882865 0.485661 Se\n0.250000 0.382865 0.014339 Se\n0.750000 0.117135 0.514339 Se\n0.750000 0.617135 0.985661 Se\n0.250000 0.055342 0.723132 I\n0.250000 0.555342 0.776868 I\n0.750000 0.944658 0.276868 I\n0.750000 0.444658 0.223132 I\n",
"nsites": 32,
"nelements": 4,
"elements": [
"In",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-I-In-Se",
"density": 5.68760151533766,
"density_atomic": 0.031089682412598404,
"volume": 1029.2803758919297,
"volume_molar": 19.370222828521598,
"formula_full": "In8 Bi4 Se16 I4",
"formula_reduced": "In2BiSe4I",
"formula_anonymous": "ABC2D4",
"energy": -123.81553392,
"energy_per_atom": -3.869235435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.74753392,
"band_gap": 1.4904000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.420000Z",
"spacegroup": 62
}
]
}