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{
"id": "mp-18037",
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"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.171852 0.000000 0.000000\n0.000000 6.171852 0.000000\n0.000000 0.000000 8.505393\nLi Nb Zn O\n4 4 4 16\ndirect\n0.219424 0.000000 0.250000 Li\n0.000000 0.219424 0.000000 Li\n0.000000 0.780576 0.500000 Li\n0.780576 0.000000 0.750000 Li\n0.786832 0.500000 0.750000 Nb\n0.213168 0.500000 0.250000 Nb\n0.500000 0.786832 0.500000 Nb\n0.500000 0.213168 0.000000 Nb\n0.259100 0.259100 0.625000 Zn\n0.259100 0.740900 0.875000 Zn\n0.740900 0.740900 0.125000 Zn\n0.740900 0.259100 0.375000 Zn\n0.265839 0.517370 0.483540 O\n0.517370 0.734161 0.733540 O\n0.482630 0.265839 0.233540 O\n0.734161 0.517370 0.516460 O\n0.734161 0.482630 0.983540 O\n0.016640 0.736693 0.246751 O\n0.482630 0.734161 0.266460 O\n0.517370 0.265839 0.766460 O\n0.263307 0.016640 0.996751 O\n0.983360 0.263307 0.746751 O\n0.736693 0.016640 0.003249 O\n0.263307 0.983360 0.503249 O\n0.983360 0.736693 0.753249 O\n0.736693 0.983360 0.496751 O\n0.016640 0.263307 0.253249 O\n0.265839 0.482630 0.016460 O\n",
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"formula_full": "Li4 Nb4 Zn4 O16",
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},
{
"id": "mp-1223528",
"created_at": "2022-09-04T14:47:07.410173Z",
"structure_string": "K4 Ga4 Ge4 S16\n1.0\n16.276182 0.000000 0.000000\n0.000000 6.998641 0.000000\n0.000000 2.662126 6.769575\nK Ga Ge S\n4 4 4 16\ndirect\n0.395892 0.975938 0.179081 K\n0.895892 0.024062 0.820919 K\n0.603683 0.520774 0.819448 K\n0.103683 0.479226 0.180552 K\n0.584442 0.165170 0.474741 Ga\n0.084442 0.834830 0.525259 Ga\n0.273899 0.594734 0.718305 Ga\n0.773899 0.405266 0.281695 Ga\n0.419762 0.336557 0.527864 Ge\n0.919762 0.663443 0.472136 Ge\n0.723912 0.908737 0.270843 Ge\n0.223912 0.091263 0.729157 Ge\n0.593986 0.887992 0.376137 S\n0.093986 0.112008 0.623863 S\n0.409967 0.605273 0.621718 S\n0.909967 0.394727 0.378282 S\n0.799292 0.774178 0.553025 S\n0.299292 0.225822 0.446975 S\n0.201915 0.727842 0.435185 S\n0.701915 0.272158 0.564815 S\n0.762272 0.225042 0.073161 S\n0.262272 0.774958 0.926839 S\n0.238501 0.266222 0.929323 S\n0.738501 0.733778 0.070677 S\n0.995643 0.908945 0.253938 S\n0.495643 0.091055 0.746062 S\n0.996832 0.590639 0.744548 S\n0.496832 0.409361 0.255452 S\n",
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],
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},
{
"id": "mp-1223740",
"created_at": "2022-09-04T14:47:01.331013Z",
"structure_string": "K4 H16 Pb4 I12 O8\n1.0\n4.628733 0.000000 0.000000\n0.000000 10.393478 0.000000\n0.000000 0.000000 22.909779\nK H Pb I O\n4 16 4 12 8\ndirect\n0.249723 0.361194 0.799327 K\n0.249723 0.861194 0.700673 K\n0.749723 0.638806 0.200673 K\n0.749723 0.138806 0.299327 K\n0.749626 0.417732 0.906750 H\n0.749626 0.917732 0.593250 H\n0.249626 0.582268 0.093250 H\n0.249626 0.082268 0.406750 H\n0.750621 0.530003 0.862168 H\n0.750621 0.030003 0.637832 H\n0.250621 0.469997 0.137832 H\n0.250621 0.969997 0.362168 H\n0.753328 0.354884 0.007478 H\n0.753328 0.854884 0.492522 H\n0.253328 0.645116 0.992522 H\n0.253328 0.145116 0.507478 H\n0.572313 0.481110 0.996311 H\n0.072313 0.518890 0.003689 H\n0.072313 0.018890 0.496311 H\n0.572313 0.981110 0.503689 H\n0.750020 0.957873 0.905100 Pb\n0.750020 0.457873 0.594900 Pb\n0.250020 0.042127 0.094900 Pb\n0.250020 0.542127 0.405100 Pb\n0.748556 0.843143 0.048533 I\n0.748556 0.343143 0.451467 I\n0.248556 0.156857 0.951467 I\n0.248556 0.656857 0.548533 I\n0.248930 0.751690 0.869420 I\n0.248930 0.251690 0.630580 I\n0.748930 0.248310 0.130580 I\n0.748930 0.748310 0.369420 I\n0.749921 0.083327 0.783836 I\n0.749921 0.583327 0.716164 I\n0.249921 0.916673 0.216164 I\n0.249921 0.416673 0.283836 I\n0.749136 0.435866 0.864185 O\n0.749136 0.935866 0.635815 O\n0.249136 0.564134 0.135815 O\n0.249136 0.064134 0.364185 O\n0.756526 0.435972 0.985780 O\n0.756526 0.935972 0.514220 O\n0.256526 0.564028 0.014220 O\n0.256526 0.064028 0.485780 O\n",
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],
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"density_atomic": 0.03992167415599732,
"volume": 1102.1581867550512,
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"formula_full": "K4 H16 Pb4 I12 O8",
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"updated_at": "2021-11-28T01:37:52.580000Z",
"spacegroup": 33
},
{
"id": "mp-1196522",
"created_at": "2022-09-04T14:47:07.414568Z",
"structure_string": "U6 H102 C60 N18 O60\n1.0\n0.000000 -0.000000 -6.601564\n-11.699744 -20.264552 -0.000000\n-11.699744 20.264552 0.000000\nU H C N O\n6 102 60 18 60\ndirect\n0.662258 0.206372 0.378379 U\n0.662258 0.621621 0.827993 U\n0.662258 0.172007 0.793628 U\n0.337742 0.793628 0.621621 U\n0.337742 0.378379 0.172007 U\n0.337742 0.827993 0.206372 U\n0.070034 0.350472 0.286548 H\n0.070034 0.713452 0.063923 H\n0.070034 0.936077 0.649528 H\n0.929966 0.649528 0.713452 H\n0.929966 0.286548 0.936077 H\n0.929966 0.063923 0.350472 H\n0.957561 0.322095 0.331525 H\n0.957561 0.668475 0.990571 H\n0.957561 0.009429 0.677905 H\n0.042439 0.677905 0.668475 H\n0.042439 0.331525 0.009429 H\n0.042439 0.990571 0.322095 H\n0.084079 0.235109 0.435005 H\n0.084079 0.564995 0.800104 H\n0.084079 0.199896 0.764891 H\n0.915921 0.764891 0.564995 H\n0.915921 0.435005 0.199896 H\n0.915921 0.800104 0.235109 H\n0.760741 0.577259 0.562813 H\n0.760741 0.437187 0.014446 H\n0.760741 0.985554 0.422741 H\n0.239259 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{
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"id": "mp-861504",
"created_at": "2022-09-04T14:47:12.084650Z",
"structure_string": "Pr4 B4 O12\n1.0\n5.095533 0.000000 0.000000\n0.000000 5.837472 0.000000\n0.000000 0.000000 8.229292\nPr B O\n4 4 12\ndirect\n0.250000 0.741400 0.083820 Pr\n0.750000 0.758600 0.583820 Pr\n0.250000 0.241400 0.416180 Pr\n0.750000 0.258600 0.916180 Pr\n0.250000 0.584713 0.738573 B\n0.750000 0.915287 0.238573 B\n0.250000 0.084713 0.761427 B\n0.750000 0.415287 0.261427 B\n0.015831 0.589687 0.823418 O\n0.984169 0.910313 0.323418 O\n0.484169 0.089687 0.676582 O\n0.515831 0.410313 0.176582 O\n0.984169 0.410313 0.176582 O\n0.015831 0.089687 0.676582 O\n0.515831 0.910313 0.323418 O\n0.484169 0.589687 0.823418 O\n0.250000 0.598056 0.571037 O\n0.750000 0.901944 0.071037 O\n0.250000 0.098056 0.928963 O\n0.750000 0.401944 0.428963 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"B",
"O"
],
"chemical_system": "B-O-Pr",
"density": 5.419346189219481,
"density_atomic": 0.08170583901640657,
"volume": 244.78054739740193,
"volume_molar": 7.370514558685031,
"formula_full": "Pr4 B4 O12",
"formula_reduced": "PrBO3",
"formula_anonymous": "ABC3",
"energy": -174.20493275,
"energy_per_atom": -8.710246637500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.96093275,
"band_gap": 4.6526,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.607000Z",
"spacegroup": 62
}
]
}