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{
"id": "mp-1185886",
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{
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"formula_full": "Cs8 Al8 Si16 O48",
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{
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"created_at": "2022-09-04T14:47:03.694987Z",
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{
"id": "mp-1185520",
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"structure_string": "Lu2 Bi6\n1.0\n3.411532 -5.908947 0.000000\n3.411532 5.908947 0.000000\n0.000000 0.000000 5.960349\nLu Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.172917 0.345834 0.250000 Bi\n0.654166 0.827083 0.250000 Bi\n0.172917 0.827083 0.250000 Bi\n0.827083 0.654166 0.750000 Bi\n0.345834 0.172917 0.750000 Bi\n0.827083 0.172917 0.750000 Bi\n",
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{
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"structure_string": "Ge2 Pb4 Se8 O24\n1.0\n6.767555 0.000000 0.000000\n0.000000 9.150320 0.000000\n0.000000 1.067956 9.416545\nGe Pb Se O\n2 4 8 24\ndirect\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.236743 0.537362 0.596339 Pb\n0.736743 0.462638 0.903661 Pb\n0.763257 0.462638 0.403661 Pb\n0.263257 0.537362 0.096339 Pb\n0.188139 0.840065 0.794274 Se\n0.688139 0.159935 0.705726 Se\n0.811861 0.159935 0.205726 Se\n0.311861 0.840065 0.294274 Se\n0.187375 0.238391 0.868816 Se\n0.687375 0.761609 0.631184 Se\n0.812625 0.761609 0.131184 Se\n0.312625 0.238391 0.368816 Se\n0.381418 0.967110 0.823308 O\n0.881418 0.032890 0.676692 O\n0.618582 0.032890 0.176692 O\n0.118582 0.967110 0.323308 O\n0.192751 0.871172 0.606711 O\n0.692751 0.128828 0.893289 O\n0.807249 0.128828 0.393289 O\n0.307249 0.871172 0.106711 O\n0.308565 0.675877 0.813402 O\n0.808565 0.324123 0.686598 O\n0.691435 0.324123 0.186598 O\n0.191435 0.675877 0.313402 O\n0.360597 0.346695 0.774718 O\n0.860597 0.653305 0.725282 O\n0.639403 0.653305 0.225282 O\n0.139403 0.346695 0.274718 O\n0.060531 0.370518 0.952307 O\n0.560531 0.629482 0.547693 O\n0.939469 0.629482 0.047693 O\n0.439469 0.370518 0.452307 O\n0.330971 0.167895 0.016683 O\n0.830971 0.832105 0.483317 O\n0.669029 0.832105 0.983317 O\n0.169029 0.167895 0.516683 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:03.636360Z",
"structure_string": "Si4 H36 C12 N8 Cl12\n1.0\n11.739980 0.000000 0.000000\n0.000000 7.616994 0.000000\n0.000000 2.888331 10.535095\nSi H C N Cl\n4 36 12 8 12\ndirect\n0.304863 0.722378 0.254672 Si\n0.804863 0.277622 0.245328 Si\n0.695137 0.277622 0.745328 Si\n0.195137 0.722378 0.754672 Si\n0.419997 0.847715 0.458076 H\n0.919997 0.152285 0.041924 H\n0.580003 0.152285 0.541924 H\n0.080003 0.847715 0.958076 H\n0.319783 0.022401 0.456831 H\n0.819783 0.977599 0.043169 H\n0.680217 0.977599 0.543169 H\n0.180217 0.022401 0.956831 H\n0.447343 0.072656 0.363643 H\n0.947343 0.927344 0.136357 H\n0.552657 0.927344 0.636357 H\n0.052657 0.072656 0.863643 H\n0.109481 0.033893 0.295858 H\n0.609481 0.966107 0.204142 H\n0.890519 0.966107 0.704142 H\n0.390519 0.033893 0.795858 H\n0.196136 0.221629 0.309298 H\n0.696136 0.778371 0.190702 H\n0.803864 0.778371 0.690702 H\n0.303864 0.221629 0.809298 H\n0.125262 0.229774 0.163793 H\n0.625262 0.770226 0.336207 H\n0.874738 0.770226 0.836207 H\n0.374738 0.229774 0.663793 H\n0.383315 0.277275 0.178378 H\n0.883315 0.722725 0.321622 H\n0.616685 0.722725 0.821622 H\n0.116685 0.277275 0.678378 H\n0.412725 0.124607 0.081974 H\n0.912725 0.875393 0.418026 H\n0.587275 0.875393 0.918026 H\n0.087275 0.124607 0.581974 H\n0.298286 0.283636 0.042572 H\n0.798286 0.716364 0.457428 H\n0.701714 0.716364 0.957428 H\n0.201714 0.283636 0.542572 H\n0.379987 0.970780 0.397570 C\n0.879987 0.029220 0.102430 C\n0.620013 0.029220 0.602430 C\n0.120013 0.970780 0.897570 C\n0.169341 0.139316 0.244905 C\n0.669341 0.860684 0.255095 C\n0.830659 0.860684 0.755095 C\n0.330659 0.139316 0.744905 C\n0.344799 0.192545 0.121369 C\n0.844799 0.807455 0.378631 C\n0.655201 0.807455 0.878631 C\n0.155201 0.192545 0.621369 C\n0.323165 0.921474 0.292519 N\n0.823165 0.078526 0.207481 N\n0.676835 0.078526 0.707481 N\n0.176835 0.921474 0.792519 N\n0.265678 0.055901 0.195671 N\n0.765678 0.944099 0.304329 N\n0.734322 0.944099 0.804329 N\n0.234322 0.055901 0.695671 N\n0.374953 0.720065 0.082210 Cl\n0.874953 0.279935 0.417790 Cl\n0.625047 0.279935 0.917790 Cl\n0.125047 0.720065 0.582210 Cl\n0.137396 0.645904 0.247488 Cl\n0.637396 0.354096 0.252512 Cl\n0.862604 0.354096 0.752512 Cl\n0.362604 0.645904 0.747488 Cl\n0.384186 0.517749 0.389588 Cl\n0.884186 0.482251 0.110412 Cl\n0.615814 0.482251 0.610412 Cl\n0.115814 0.517749 0.889588 Cl\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si",
"density": 1.463411214852372,
"density_atomic": 0.07642634134279275,
"volume": 942.0835635329,
"volume_molar": 7.879666426774342,
"formula_full": "Si4 H36 C12 N8 Cl12",
"formula_reduced": "SiH9C3N2Cl3",
"formula_anonymous": "AB2C3D3E9",
"energy": -378.15463784,
"energy_per_atom": -5.252147747777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.89863784,
"band_gap": 4.072299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.198000Z",
"spacegroup": 14
},
{
"id": "mp-672348",
"created_at": "2022-09-04T14:46:54.325063Z",
"structure_string": "K3 Au3 C6 N6\n1.0\n8.864081 -3.790698 0.000000\n8.864081 3.790698 0.000000\n7.243000 0.000000 6.362410\nK Au C N\n3 3 6 6\ndirect\n0.000000 0.000000 0.000000 K\n0.656059 0.656059 0.656059 K\n0.343941 0.343941 0.343941 K\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.979526 0.566155 0.170187 C\n0.170187 0.979526 0.566155 C\n0.566155 0.170187 0.979526 C\n0.020474 0.433845 0.829813 C\n0.829813 0.020474 0.433845 C\n0.433845 0.829813 0.020474 C\n0.967149 0.604781 0.271195 N\n0.271195 0.967149 0.604781 N\n0.604781 0.271195 0.967149 N\n0.032851 0.395219 0.728805 N\n0.728805 0.032851 0.395219 N\n0.395219 0.728805 0.032851 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-K-N",
"density": 3.3566693397518024,
"density_atomic": 0.042098629254059834,
"volume": 427.5673654686547,
"volume_molar": 14.3048381068589,
"formula_full": "K3 Au3 C6 N6",
"formula_reduced": "KAu(CN)2",
"formula_anonymous": "ABC2D2",
"energy": -122.35333204999998,
"energy_per_atom": -6.79740733611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.18733205,
"band_gap": 2.9528,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.669000Z",
"spacegroup": 148
}
]
}