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{
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{
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{
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{
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{
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{
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{
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"formula_reduced": "Al2CO",
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"updated_at": "2021-11-28T01:36:46.648000Z",
"spacegroup": 33
},
{
"id": "mp-7909",
"created_at": "2022-09-04T14:44:10.354582Z",
"structure_string": "Al2 Cd1 Te4\n1.0\n-3.145211 3.145211 5.978256\n3.145211 -3.145211 5.978256\n3.145211 3.145211 -5.978256\nAl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.410134 0.880163 0.015454 Te\n0.119837 0.135291 0.529971 Te\n0.605320 0.589866 0.470029 Te\n0.864709 0.394680 0.984546 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Cd",
"Te"
],
"chemical_system": "Al-Cd-Te",
"density": 4.750712416975053,
"density_atomic": 0.029591294792922482,
"volume": 236.55605640055433,
"volume_molar": 20.35105527535196,
"formula_full": "Al2 Cd1 Te4",
"formula_reduced": "Al2CdTe4",
"formula_anonymous": "AB2C4",
"energy": -25.92639571,
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"updated_at": "2021-11-28T01:36:34.100000Z",
"spacegroup": 82
},
{
"id": "mp-686541",
"created_at": "2022-09-04T14:41:48.336016Z",
"structure_string": "Al4 Cd2 Si20 O48\n1.0\n12.467963 0.000000 0.000000\n-4.205784 11.746142 0.000000\n-4.186051 -5.749713 10.264930\nAl Cd Si O\n4 2 20 48\ndirect\n0.146624 0.593434 0.297564 Al\n0.149905 0.297245 0.591635 Al\n0.453087 0.149511 0.851838 Al\n0.583539 0.149065 0.292259 Al\n0.348111 0.339986 0.903286 Cd\n0.062289 0.421774 0.421606 Cd\n0.703253 0.858293 0.307354 Si\n0.300674 0.846160 0.700333 Si\n0.395097 0.694636 0.549987 Si\n0.548597 0.700810 0.399257 Si\n0.452275 0.844986 0.147929 Si\n0.152913 0.846242 0.455929 Si\n0.303074 0.590546 0.148374 Si\n0.312447 0.699892 0.853759 Si\n0.859675 0.711446 0.316624 Si\n0.400472 0.549516 0.696206 Si\n0.699011 0.555798 0.405849 Si\n0.844481 0.452489 0.157455 Si\n0.156812 0.450091 0.852365 Si\n0.581172 0.309636 0.149242 Si\n0.709501 0.309543 0.861004 Si\n0.854357 0.308755 0.701978 Si\n0.547652 0.391748 0.695909 Si\n0.695374 0.398278 0.550058 Si\n0.840715 0.160946 0.441889 Si\n0.299736 0.146200 0.594003 Si\n0.371788 0.990832 0.817536 O\n0.650794 0.828845 0.405268 O\n0.400196 0.820919 0.648620 O\n0.490635 0.986540 0.247282 O\n0.261848 0.996396 0.510552 O\n0.483302 0.742963 0.486645 O\n0.169925 0.812815 0.576174 O\n0.579201 0.821166 0.175128 O\n0.341876 0.729943 0.151614 O\n0.165294 0.747372 0.347985 O\n0.240047 0.582796 0.435563 O\n0.431653 0.595008 0.247633 O\n0.007637 0.833320 0.397971 O\n0.391240 0.820962 0.998566 O\n0.183566 0.543387 0.175294 O\n0.827368 0.657174 0.411682 O\n0.410282 0.647226 0.827288 O\n0.760176 0.762163 0.260604 O\n0.249236 0.737107 0.744591 O\n0.986675 0.473929 0.261393 O\n0.260364 0.479208 0.998094 O\n0.624676 0.629767 0.452573 O\n0.456452 0.628309 0.628621 O\n0.188784 0.578960 0.836368 O\n0.844765 0.591259 0.197466 O\n0.187943 0.349603 0.759396 O\n0.726871 0.348745 0.161639 O\n0.244012 0.439050 0.589779 O\n0.594057 0.439554 0.254432 O\n0.006890 0.381035 0.818904 O\n0.830430 0.399954 0.013575 O\n0.651455 0.402755 0.826145 O\n0.827068 0.410379 0.657006 O\n0.765487 0.260132 0.764659 O\n0.994064 0.266738 0.483218 O\n0.478674 0.275331 0.999847 O\n0.483050 0.480710 0.742685 O\n0.752269 0.503632 0.503747 O\n0.622464 0.447875 0.626194 O\n0.596109 0.185901 0.845220 O\n0.834689 0.189949 0.577958 O\n0.344279 0.183123 0.748371 O\n0.748683 0.186246 0.341010 O\n0.428422 0.241476 0.594956 O\n0.594001 0.253996 0.432031 O\n0.816612 0.011292 0.382773 O\n0.179932 0.171932 0.540531 O\n0.528916 0.185200 0.166720 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
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"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si",
"density": 1.836308111591182,
"density_atomic": 0.049224915133690365,
"volume": 1503.3037598749083,
"volume_molar": 12.233928171626943,
"formula_full": "Al4 Cd2 Si20 O48",
"formula_reduced": "Al2Cd(Si5O12)2",
"formula_anonymous": "AB2C10D24",
"energy": -595.3621116799999,
"energy_per_atom": -8.04543394162162,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -562.38611168,
"band_gap": 2.3919,
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"is_magnetic": false,
"total_magnetization": 9.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.095000Z",
"spacegroup": 1
}
]
}