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"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 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"elements": [
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"density": 1.5630043592817262,
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"volume": 4596.025297672131,
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"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
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"band_gap": 5.5444,
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"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
},
{
"id": "mp-1197658",
"created_at": "2022-09-04T14:41:27.679011Z",
"structure_string": "Ba32 Cu64 P120\n1.0\n-0.000000 -10.168773 0.000000\n-14.208785 0.000000 0.000000\n0.000000 0.000000 -28.205812\nBa Cu P\n32 64 120\ndirect\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.005204 -0.000000 0.250000 Ba\n0.494796 0.500000 0.750000 Ba\n0.994796 -0.000000 0.750000 Ba\n0.505204 0.500000 0.250000 Ba\n0.991143 0.621780 0.315024 Ba\n0.508857 0.878220 0.815024 Ba\n0.508857 0.121780 0.684976 Ba\n0.991143 0.378220 0.184976 Ba\n0.008857 0.378220 0.684976 Ba\n0.491143 0.121780 0.184976 Ba\n0.491143 0.878220 0.315024 Ba\n0.008857 0.621780 0.815024 Ba\n0.008586 0.874442 0.441076 Ba\n0.491414 0.625558 0.941076 Ba\n0.491414 0.374442 0.558924 Ba\n0.008586 0.125558 0.058924 Ba\n0.991414 0.125558 0.558924 Ba\n0.508586 0.374442 0.058924 Ba\n0.508586 0.625558 0.441076 Ba\n0.991414 0.874442 0.941076 Ba\n0.253555 0.750651 0.123902 Ba\n0.246445 0.749349 0.623902 Ba\n0.246445 0.250651 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},
{
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"elements": [
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"density": 6.402051029414362,
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},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 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O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
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"elements": [
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],
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"formula_full": "Ca24 Mg24 B48 O120",
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{
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"elements": [
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O\n0.504769 0.708321 0.115844 O\n0.708321 0.115844 0.504769 O\n0.615844 0.208321 0.004769 O\n0.208321 0.004769 0.615844 O\n0.004769 0.615844 0.208321 O\n0.884244 0.495228 0.291672 O\n0.495228 0.291672 0.884244 O\n0.291672 0.884244 0.495228 O\n0.384244 0.791672 0.995228 O\n0.791672 0.995228 0.384244 O\n0.995228 0.384244 0.791672 O\n0.367794 0.207855 0.818431 O\n0.207855 0.818431 0.367794 O\n0.818431 0.367794 0.207855 O\n0.867794 0.318431 0.707855 O\n0.318431 0.707855 0.867794 O\n0.707855 0.867794 0.318431 O\n0.632117 0.792454 0.181713 O\n0.792454 0.181713 0.632117 O\n0.181713 0.632117 0.792454 O\n0.132117 0.681713 0.292454 O\n0.681713 0.292454 0.132117 O\n0.292454 0.132117 0.681713 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4551365196762904,
"density_atomic": 0.09883316503169372,
"volume": 2185.5011921426712,
"volume_molar": 6.093238801032857,
"formula_full": "Co6 H120 C24 S6 O60",
"formula_reduced": "CoH20C4SO10",
"formula_anonymous": "ABC4D10E20",
"energy": -1188.19735372,
"energy_per_atom": -5.500913674629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.14935372,
"band_gap": 2.5478,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.305000Z",
"spacegroup": 167
}
]
}