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{
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{
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{
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{
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"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
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{
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"structure_string": "Ba2 La2 Tl1 Cu2 O9\n1.0\n-1.913027 1.913027 16.268136\n1.913027 -1.913027 16.268136\n1.913027 1.913027 -16.268136\nBa La Tl Cu O\n2 2 1 2 9\ndirect\n0.416946 0.416946 0.000000 Ba\n0.583054 0.583054 0.000000 Ba\n0.295127 0.295127 0.000000 La\n0.704873 0.704873 0.000000 La\n0.000000 0.000000 0.000000 Tl\n0.150113 0.150113 0.000000 Cu\n0.849887 0.849887 0.000000 Cu\n0.065400 0.065400 0.000000 O\n0.934600 0.934600 0.000000 O\n0.222464 0.222464 0.000000 O\n0.777536 0.777536 0.000000 O\n0.500000 0.500000 0.000000 O\n0.653035 0.153035 0.500000 O\n0.346965 0.846965 0.500000 O\n0.153035 0.653035 0.500000 O\n0.846965 0.346965 0.500000 O\n",
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{
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{
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"structure_string": "Tl4 Cd4 I12\n1.0\n4.497421 0.000000 0.000000\n0.000000 10.395807 0.000000\n0.000000 0.000000 16.637704\nTl Cd I\n4 4 12\ndirect\n0.250000 0.452597 0.175346 Tl\n0.750000 0.547403 0.824654 Tl\n0.250000 0.952597 0.324654 Tl\n0.750000 0.047403 0.675346 Tl\n0.250000 0.167771 0.945953 Cd\n0.750000 0.832229 0.054047 Cd\n0.250000 0.667771 0.554047 Cd\n0.750000 0.332229 0.445953 Cd\n0.750000 0.481257 0.605300 I\n0.250000 0.518743 0.394700 I\n0.750000 0.981257 0.894700 I\n0.250000 0.018743 0.105300 I\n0.750000 0.335893 0.010295 I\n0.250000 0.664107 0.989705 I\n0.750000 0.835893 0.489705 I\n0.250000 0.164107 0.510295 I\n0.750000 0.210152 0.287906 I\n0.250000 0.789848 0.712094 I\n0.750000 0.710152 0.212094 I\n0.250000 0.289848 0.787906 I\n",
"nsites": 20,
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"elements": [
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"I"
],
"chemical_system": "Cd-I-Tl",
"density": 5.955839094947377,
"density_atomic": 0.025710756219511136,
"volume": 777.8845487563913,
"volume_molar": 23.422651238200363,
"formula_full": "Tl4 Cd4 I12",
"formula_reduced": "TlCdI3",
"formula_anonymous": "ABC3",
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"band_gap": 2.1776000000000004,
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"updated_at": "2021-11-28T01:34:43.061000Z",
"spacegroup": 62
},
{
"id": "mp-562364",
"created_at": "2022-09-04T14:39:06.987079Z",
"structure_string": "Cr4 Ag4 O14\n1.0\n6.631964 0.000000 0.000000\n-0.605417 6.971336 0.000000\n-2.632376 -0.484338 6.680800\nCr Ag O\n4 4 14\ndirect\n0.760391 0.663207 0.984481 Cr\n0.239609 0.336793 0.015519 Cr\n0.200075 0.844618 0.312252 Cr\n0.799925 0.155382 0.687748 Cr\n0.752621 0.153413 0.183925 Ag\n0.731842 0.633757 0.454954 Ag\n0.247379 0.846587 0.816075 Ag\n0.268158 0.366243 0.545046 Ag\n0.844413 0.295592 0.521705 O\n0.631935 0.851638 0.000362 O\n0.265964 0.493278 0.856493 O\n0.042825 0.746470 0.061818 O\n0.546447 0.137483 0.667494 O\n0.886863 0.944580 0.666431 O\n0.675338 0.570247 0.753671 O\n0.368065 0.148362 0.999638 O\n0.734036 0.506722 0.143507 O\n0.113137 0.055420 0.333569 O\n0.453553 0.862517 0.332506 O\n0.957175 0.253530 0.938182 O\n0.155587 0.704408 0.478295 O\n0.324662 0.429753 0.246329 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ag-Cr-O",
"density": 4.641934861574692,
"density_atomic": 0.07122558664577629,
"volume": 308.8777648039858,
"volume_molar": 8.455024442198985,
"formula_full": "Cr4 Ag4 O14",
"formula_reduced": "Cr2Ag2O7",
"formula_anonymous": "A2B2C7",
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"energy_per_atom": -6.698855815454547,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -129.76082794,
"band_gap": 1.4355,
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"total_magnetization": 2.62e-05,
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"updated_at": "2021-11-28T01:34:31.999000Z",
"spacegroup": 2
},
{
"id": "mp-1027854",
"created_at": "2022-09-04T14:39:07.422474Z",
"structure_string": "Mg14 Zr1 Ga1\n1.0\n6.364392 -0.000000 0.000000\n-3.182196 5.511725 0.000000\n0.000000 0.000000 10.133289\nMg Zr Ga\n14 1 1\ndirect\n0.171709 0.835854 0.125000 Mg\n0.164928 0.832464 0.625000 Mg\n0.664146 0.328291 0.125000 Mg\n0.667536 0.335072 0.625000 Mg\n0.664146 0.835854 0.125000 Mg\n0.667536 0.832464 0.625000 Mg\n0.329071 0.170929 0.375849 Mg\n0.329071 0.170929 0.874151 Mg\n0.329071 0.658142 0.375849 Mg\n0.329071 0.658142 0.874151 Mg\n0.841858 0.170929 0.375849 Mg\n0.841858 0.170929 0.874151 Mg\n0.833333 0.666667 0.369768 Mg\n0.833333 0.666667 0.880232 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zr",
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],
"chemical_system": "Ga-Mg-Zr",
"density": 2.3414236422491204,
"density_atomic": 0.0450116664272405,
"volume": 355.46340026898,
"volume_molar": 13.379066446550123,
"formula_full": "Mg14 Zr1 Ga1",
"formula_reduced": "Mg14ZrGa",
"formula_anonymous": "ABC14",
"energy": -34.06851629,
"energy_per_atom": -2.129282268125,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 5.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.564000Z",
"spacegroup": 187
}
]
}