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{
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{
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"structure_string": "Rb6 Al6 P12 H12 O48\n1.0\n-4.117649 -7.131978 0.000000\n-8.235299 0.000000 0.000000\n-4.117649 -2.377326 -17.177476\nRb Al P H O\n6 6 12 12 48\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.333355 0.333355 0.999934 Rb\n0.833355 0.833355 0.499934 Rb\n0.666645 0.666645 0.000066 Rb\n0.166645 0.166645 0.500066 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.912343 0.912343 0.262972 Al\n0.412343 0.412343 0.762972 Al\n0.087657 0.087657 0.737028 Al\n0.587657 0.587657 0.237028 Al\n0.715938 0.252962 0.138615 P\n0.892485 0.715938 0.138615 P\n0.252962 0.892485 0.138615 P\n0.752962 0.215938 0.638615 P\n0.392485 0.752962 0.638615 P\n0.215938 0.392485 0.638615 P\n0.284062 0.747038 0.861385 P\n0.107515 0.284062 0.861385 P\n0.747038 0.107515 0.861385 P\n0.247038 0.784062 0.361385 P\n0.607515 0.247038 0.361385 P\n0.784062 0.607515 0.361385 P\n0.437407 0.500159 0.135603 H\n0.926831 0.437407 0.135603 H\n0.500159 0.926831 0.135603 H\n0.000159 0.937407 0.635603 H\n0.426831 0.000159 0.635603 H\n0.937407 0.426831 0.635603 H\n0.562593 0.499841 0.864397 H\n0.073169 0.562593 0.864397 H\n0.499841 0.073169 0.864397 H\n0.999841 0.062593 0.364397 H\n0.573169 0.999841 0.364397 H\n0.062593 0.573169 0.364397 H\n0.844140 0.198767 0.062518 O\n0.894575 0.844140 0.062518 O\n0.198767 0.894575 0.062518 O\n0.698767 0.344140 0.562518 O\n0.394575 0.698767 0.562518 O\n0.344140 0.394575 0.562518 O\n0.155860 0.801233 0.937482 O\n0.105425 0.155860 0.937482 O\n0.801233 0.105425 0.937482 O\n0.301233 0.655860 0.437482 O\n0.605425 0.301233 0.437482 O\n0.655860 0.605425 0.437482 O\n0.721175 0.088209 0.200825 O\n0.989791 0.721175 0.200825 O\n0.088209 0.989791 0.200825 O\n0.588209 0.221175 0.700825 O\n0.489791 0.588209 0.700825 O\n0.221175 0.489791 0.700825 O\n0.278825 0.911791 0.799175 O\n0.010209 0.278825 0.799175 O\n0.911791 0.010209 0.799175 O\n0.411791 0.778825 0.299175 O\n0.510209 0.411791 0.299175 O\n0.778825 0.510209 0.299175 O\n0.748926 0.398115 0.167348 O\n0.685611 0.748926 0.167348 O\n0.398115 0.685611 0.167348 O\n0.898115 0.248926 0.667348 O\n0.185611 0.898115 0.667348 O\n0.248926 0.185611 0.667348 O\n0.251074 0.601885 0.832652 O\n0.314389 0.251074 0.832652 O\n0.601885 0.314389 0.832652 O\n0.101885 0.751074 0.332652 O\n0.814389 0.101885 0.332652 O\n0.751074 0.814389 0.332652 O\n0.500073 0.369356 0.119074 O\n0.011498 0.500073 0.119074 O\n0.369356 0.011498 0.119074 O\n0.869356 0.000072 0.619074 O\n0.511498 0.869356 0.619074 O\n0.000072 0.511498 0.619074 O\n0.499927 0.630644 0.880926 O\n0.988502 0.499928 0.880926 O\n0.630644 0.988502 0.880926 O\n0.130644 0.999928 0.380926 O\n0.488502 0.130644 0.380926 O\n0.999928 0.488502 0.380926 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P-Rb",
"density": 3.0061289820822363,
"density_atomic": 0.08325888087618913,
"volume": 1008.9013822430902,
"volume_molar": 7.233031115269587,
"formula_full": "Rb6 Al6 P12 H12 O48",
"formula_reduced": "RbAlP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -588.09547001,
"energy_per_atom": -7.001136547738095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.11947001,
"band_gap": 5.3382000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2297099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.442000Z",
"spacegroup": 167
},
{
"id": "mp-1226413",
"created_at": "2022-09-04T14:39:16.707101Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n-3.586308 3.596117 5.056055\n3.586308 -3.596117 5.056055\n3.586308 3.596117 -5.056055\nCr Fe Se S\n4 2 2 6\ndirect\n0.243919 0.494915 0.749004 Cr\n0.745911 0.494915 0.250996 Cr\n0.749529 0.490889 0.741359 Cr\n0.749529 0.008170 0.258641 Cr\n0.391264 0.891264 0.500000 Fe\n0.121045 0.121045 0.000000 Fe\n0.982232 0.744014 0.238218 Se\n0.505797 0.744014 0.761782 Se\n0.510654 0.739144 0.228490 S\n0.510654 0.282164 0.771510 S\n0.520143 0.256093 0.264050 S\n0.992044 0.256093 0.735950 S\n0.988639 0.258746 0.270107 S\n0.988639 0.718532 0.729893 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Fe",
"Se",
"S"
],
"chemical_system": "Cr-Fe-S-Se",
"density": 4.265408294299947,
"density_atomic": 0.053675346498264255,
"volume": 260.8273800422086,
"volume_molar": 11.219565690544247,
"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy": -98.75948497,
"energy_per_atom": -7.0542489264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -94.79748497,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.982000Z",
"spacegroup": 44
},
{
"id": "mp-1220464",
"created_at": "2022-09-04T14:39:16.346640Z",
"structure_string": "Nb8 Si2 Sb4 Pd1\n1.0\n0.000000 0.000000 5.011221\n-5.268471 5.268471 2.505610\n-5.268471 -5.268471 -2.505610\nNb Si Sb Pd\n8 2 4 1\ndirect\n0.413640 0.874524 0.712680 Nb\n0.575484 0.125476 0.287320 Nb\n0.924516 0.287320 0.125476 Nb\n0.086360 0.712680 0.874524 Nb\n0.711836 0.712680 0.125476 Nb\n0.299040 0.287320 0.874524 Nb\n0.788164 0.125476 0.712680 Nb\n0.200960 0.874524 0.287320 Nb\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n0.373852 0.500000 0.196119 Sb\n0.677733 0.500000 0.803881 Sb\n0.822267 0.803881 0.500000 Sb\n0.126148 0.196119 0.500000 Sb\n0.250000 0.500000 0.500000 Pd\n",
"nsites": 15,
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"elements": [
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"Pd"
],
"chemical_system": "Nb-Pd-Sb-Si",
"density": 8.314204390471149,
"density_atomic": 0.053919830674387326,
"volume": 278.1907845850341,
"volume_molar": 11.16869375270609,
"formula_full": "Nb8 Si2 Sb4 Pd1",
"formula_reduced": "Nb8Si2Sb4Pd",
"formula_anonymous": "AB2C4D8",
"energy": -120.94681387,
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"energy_above_hull": null,
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"formation_energy": null,
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"total_magnetization": 0.0052987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.809000Z",
"spacegroup": 121
}
]
}