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{
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{
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{
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"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n9.162598 0.000000 0.000000\n-1.143031 -9.408442 0.000000\n-1.277048 0.004672 -9.399247\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.072005 0.960416 0.204725 Zn\n0.435908 0.800012 0.042782 Zn\n0.562809 0.203510 0.958679 Zn\n0.881059 0.572180 0.684755 Zn\n0.114013 0.425676 0.313650 Ga\n0.384811 0.686272 0.572525 Ga\n0.615989 0.313980 0.433495 Ga\n0.933540 0.041834 0.795879 Ga\n0.080218 0.785726 0.916226 P\n0.045224 0.712443 0.441418 P\n0.453414 0.556181 0.289240 P\n0.585246 0.913202 0.788277 P\n0.419028 0.089012 0.216124 P\n0.540538 0.444938 0.711901 P\n0.955163 0.285671 0.561577 P\n0.914891 0.212057 0.086834 P\n0.130508 0.364243 0.892043 H\n0.205433 0.531107 0.937115 H\n0.230037 0.972542 0.608968 H\n0.195694 0.138759 0.574849 H\n0.307518 0.424122 0.862611 H\n0.270644 0.389057 0.026922 H\n0.293136 0.061572 0.467785 H\n0.371096 0.103830 0.639148 H\n0.630212 0.895939 0.358029 H\n0.704957 0.937649 0.527503 H\n0.729914 0.610902 0.970686 H\n0.693745 0.577602 0.136202 H\n0.806048 0.859050 0.424412 H\n0.770706 0.026031 0.387920 H\n0.793563 0.469826 0.060704 H\n0.869794 0.639571 0.103640 H\n0.227695 0.426843 0.929397 N\n0.273871 0.069780 0.573491 N\n0.727538 0.928785 0.424306 N\n0.772716 0.574791 0.068952 N\n0.071373 0.914504 0.807067 O\n0.037071 0.861343 0.380604 O\n0.020028 0.826646 0.052131 O\n0.050304 0.602926 0.319260 O\n0.025130 0.345578 0.143252 O\n0.090651 0.317373 0.476064 O\n0.186564 0.710276 0.554030 O\n0.241249 0.750861 0.938618 O\n0.265367 0.061335 0.267445 O\n0.313705 0.445319 0.292281 O\n0.394743 0.517272 0.667986 O\n0.490989 0.851034 0.647446 O\n0.453739 0.677997 0.397566 O\n0.482183 0.951387 0.181667 O\n0.586672 0.806560 0.910882 O\n0.521663 0.380079 0.857525 O\n0.468497 0.617711 0.142264 O\n0.416808 0.195234 0.091551 O\n0.521659 0.050692 0.818784 O\n0.542809 0.320913 0.604579 O\n0.524269 0.149153 0.352318 O\n0.593346 0.476941 0.329880 O\n0.673511 0.557958 0.709952 O\n0.744955 0.948940 0.743476 O\n0.762486 0.265101 0.054097 O\n0.813942 0.284619 0.450508 O\n0.904187 0.674260 0.511274 O\n0.983276 0.650393 0.859344 O\n0.960723 0.388552 0.684021 O\n0.972947 0.170981 0.944856 O\n0.969133 0.133273 0.623262 O\n0.917334 0.089679 0.193242 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Zn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.81265903292757,
"density_atomic": 0.08392271117290831,
"volume": 810.2693424655657,
"volume_molar": 7.175817696823944,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -439.48692071,
"energy_per_atom": -6.463042951617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.05892071,
"band_gap": 3.5802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.108000Z",
"spacegroup": 1
},
{
"id": "mp-24657",
"created_at": "2022-09-04T14:39:32.381906Z",
"structure_string": "Zn2 B2 P4 H8 N2 O16\n1.0\n7.520782 0.000000 0.000000\n3.347317 7.080568 0.000000\n1.817495 3.413379 6.863924\nZn B P H N O\n2 2 4 8 2 16\ndirect\n0.805972 0.747738 0.547945 Zn\n0.194028 0.252262 0.452055 Zn\n0.696522 0.084134 0.996667 B\n0.303478 0.915866 0.003333 B\n0.540581 0.086856 0.700782 P\n0.027833 0.727574 0.166061 P\n0.972167 0.272426 0.833939 P\n0.459419 0.913144 0.299218 P\n0.390333 0.481834 0.748429 H\n0.609667 0.518166 0.251571 H\n0.856582 0.436163 0.226681 H\n0.143418 0.563837 0.773319 H\n0.731697 0.357698 0.140976 H\n0.253350 0.739714 0.618019 H\n0.268303 0.642302 0.859024 H\n0.746650 0.260286 0.381981 H\n0.735608 0.393168 0.250301 N\n0.264392 0.606832 0.749699 N\n0.157552 0.127883 0.966490 O\n0.010306 0.771595 0.337849 O\n0.269651 0.014117 0.394109 O\n0.584531 0.175519 0.820603 O\n0.415469 0.824481 0.179397 O\n0.842448 0.872117 0.033510 O\n0.989694 0.228405 0.662151 O\n0.730349 0.985883 0.605891 O\n0.942021 0.498862 0.783700 O\n0.057979 0.501138 0.216300 O\n0.787211 0.231852 0.968078 O\n0.212789 0.768148 0.031922 O\n0.606043 0.720637 0.452050 O\n0.393957 0.279363 0.547950 O\n0.552162 0.084405 0.161513 O\n0.447838 0.915595 0.838487 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Zn",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O-P-Zn",
"density": 2.582268583748319,
"density_atomic": 0.09301978954674171,
"volume": 365.5136199046684,
"volume_molar": 6.474042555185443,
"formula_full": "Zn2 B2 P4 H8 N2 O16",
"formula_reduced": "ZnBP2H4NO8",
"formula_anonymous": "ABCD2E4F8",
"energy": -229.65179503,
"energy_per_atom": -6.754464559705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.93779503,
"band_gap": 4.8437,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.017000Z",
"spacegroup": 2
}
]
}