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{
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"structure_string": "Al24 P24 H64 C16 N8 O104\n1.0\n0.000000 -10.506482 0.000000\n-13.936903 0.000000 0.000000\n0.000000 0.000000 -17.480327\nAl P H C N O\n24 24 64 16 8 104\ndirect\n0.628202 0.441998 0.892089 Al\n0.871798 0.941998 0.107911 Al\n0.128202 0.558002 0.607911 Al\n0.371798 0.058002 0.392089 Al\n0.371798 0.558002 0.107911 Al\n0.128202 0.058002 0.892089 Al\n0.871798 0.441998 0.392089 Al\n0.628202 0.941998 0.607911 Al\n0.668381 0.520102 0.695788 Al\n0.831619 0.020102 0.304212 Al\n0.168381 0.479898 0.804212 Al\n0.331619 0.979898 0.195788 Al\n0.331619 0.479898 0.304212 Al\n0.168381 0.979898 0.695788 Al\n0.831619 0.520102 0.195788 Al\n0.668381 0.020102 0.804212 Al\n0.871040 0.760335 0.803145 Al\n0.628960 0.260335 0.196855 Al\n0.371040 0.239665 0.696855 Al\n0.128960 0.739665 0.303145 Al\n0.128960 0.239665 0.196855 Al\n0.371040 0.739665 0.803145 Al\n0.628960 0.760335 0.303145 Al\n0.871040 0.260335 0.696855 Al\n0.869822 0.933462 0.919504 P\n0.630178 0.433462 0.080496 P\n0.369822 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O\n0.790608 0.987475 0.604881 O\n0.676561 0.648256 0.677356 O\n0.823439 0.148256 0.322644 O\n0.176561 0.351744 0.822644 O\n0.323439 0.851744 0.177356 O\n0.323439 0.351744 0.322644 O\n0.176561 0.851744 0.677356 O\n0.823439 0.648256 0.177356 O\n0.676561 0.148256 0.822644 O\n0.626139 0.313494 0.868295 O\n0.873861 0.813494 0.131705 O\n0.126139 0.686506 0.631705 O\n0.373861 0.186506 0.368295 O\n0.373861 0.686506 0.131705 O\n0.126139 0.186506 0.868295 O\n0.873861 0.313494 0.368295 O\n0.626139 0.813494 0.631705 O\n0.910327 0.840492 0.876149 O\n0.589673 0.340492 0.123851 O\n0.410327 0.159508 0.623851 O\n0.089673 0.659508 0.376149 O\n0.089673 0.159508 0.123851 O\n0.410327 0.659508 0.876149 O\n0.589673 0.840492 0.376149 O\n0.910327 0.340492 0.623851 O\n0.971276 0.011923 0.908576 O\n0.528724 0.511923 0.091424 O\n0.471276 0.988077 0.591424 O\n0.028724 0.488077 0.408576 O\n0.028724 0.988077 0.091424 O\n0.471276 0.488077 0.908576 O\n0.528724 0.011923 0.408576 O\n0.971276 0.511923 0.591424 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"nsites": 240,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
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],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.2210517725430203,
"density_atomic": 0.09376442417954052,
"volume": 2559.606184329005,
"volume_molar": 6.422628638414905,
"formula_full": "Al24 P24 H64 C16 N8 O104",
"formula_reduced": "Al3P3H8C2NO13",
"formula_anonymous": "AB2C3D3E8F13",
"energy": -1638.37494175,
"energy_per_atom": -6.826562257291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1564.03894175,
"band_gap": 0.9331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.314000Z",
"spacegroup": 61
},
{
"id": "mp-653248",
"created_at": "2022-09-04T14:48:01.027812Z",
"structure_string": "Cr24 B56 Cl8 O104\n1.0\n12.298749 0.000000 0.000000\n0.000000 12.298749 0.000000\n0.000000 0.000000 12.319934\nCr B Cl O\n24 56 8 104\ndirect\n0.756560 0.997708 0.255586 Cr\n0.500000 0.000000 0.974483 Cr\n0.243827 0.004405 0.756546 Cr\n0.997708 0.243440 0.744414 Cr\n0.256560 0.502292 0.244414 Cr\n0.502292 0.743440 0.755586 Cr\n0.497708 0.256560 0.755586 Cr\n0.000000 0.500000 0.525517 Cr\n0.756173 0.995595 0.756546 Cr\n0.000000 0.000000 0.500000 Cr\n0.743827 0.495595 0.743454 Cr\n0.002292 0.756560 0.744414 Cr\n0.004405 0.756173 0.243454 Cr\n0.495595 0.256173 0.256546 Cr\n0.743440 0.497708 0.244414 Cr\n0.256173 0.504405 0.743454 Cr\n0.995595 0.243827 0.243454 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.243440 0.002292 0.255586 Cr\n0.000000 0.500000 0.025517 Cr\n0.500000 0.000000 0.474483 Cr\n0.504405 0.743827 0.256546 Cr\n0.500000 0.500000 0.000000 Cr\n0.747964 0.248301 0.248706 B\n0.651528 0.150721 0.597774 B\n0.171561 0.824682 0.921040 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"elements": [
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],
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"density": 3.3869084311370603,
"density_atomic": 0.10303172497641733,
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{
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"nelements": 5,
"elements": [
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},
{
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"nsites": 336,
"nelements": 6,
"elements": [
"Cu",
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Sn",
"density": 1.84592136413982,
"density_atomic": 0.07724237312902389,
"volume": 4349.944031869053,
"volume_molar": 7.796421207749216,
"formula_full": "Cu8 Sn24 H216 C72 N8 Cl8",
"formula_reduced": "CuSn3H27C9NCl",
"formula_anonymous": "ABCD3E9F27",
"energy": -1653.225451,
"energy_per_atom": -4.920313842261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1645.425451,
"band_gap": 2.8063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
"id": "mp-1201311",
"created_at": "2022-09-04T14:45:19.557776Z",
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"nsites": 304,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8497440168087543,
"density_atomic": 0.10225337213155969,
"volume": 2973.0070868359444,
"volume_molar": 5.889429985988026,
"formula_full": "Si4 B8 H200 C84 N8",
"formula_reduced": "SiB2H50C21N2",
"formula_anonymous": "AB2C2D21E50",
"energy": -1653.92830737,
"energy_per_atom": -5.440553642664474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1651.04030737,
"band_gap": 4.3716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0279822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.413000Z",
"spacegroup": 33
},
{
"id": "mp-1197279",
"created_at": "2022-09-04T14:39:26.581189Z",
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"updated_at": "2021-11-28T01:34:28.454000Z",
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},
{
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"energy_uncorrected": -1655.91252405,
"band_gap": 2.6448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
}
]
}