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"structure_string": "La1 Ge3 Os1\n1.0\n-2.234545 2.234545 5.098634\n2.234545 -2.234545 5.098634\n2.234545 2.234545 -5.098634\nLa Ge Os\n1 3 1\ndirect\n0.000348 0.000348 0.000000 La\n0.423600 0.423600 0.000000 Ge\n0.260123 0.760123 0.500000 Ge\n0.760123 0.260123 0.500000 Ge\n0.657806 0.657806 0.000000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Ge",
"Os"
],
"chemical_system": "Ge-La-Os",
"density": 8.920484094881619,
"density_atomic": 0.049099601257330386,
"volume": 101.83382088573518,
"volume_molar": 12.265152070050503,
"formula_full": "La1 Ge3 Os1",
"formula_reduced": "LaGe3Os",
"formula_anonymous": "ABC3",
"energy": -32.65478939,
"energy_per_atom": -6.530957878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.65478939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0143393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.604000Z",
"spacegroup": 107
},
{
"id": "mp-699266",
"created_at": "2022-09-04T14:43:09.076848Z",
"structure_string": "K8 Mg4 H32 S8 O48\n1.0\n4.827346 11.123356 0.000000\n-4.827346 11.123356 0.000000\n0.000000 5.363578 10.600909\nK Mg H S O\n8 4 32 8 48\ndirect\n0.861000 0.895130 0.703844 K\n0.895130 0.861000 0.203844 K\n0.139000 0.104870 0.296156 K\n0.104870 0.139000 0.796156 K\n0.639140 0.618450 0.789916 K\n0.618450 0.639140 0.289916 K\n0.360860 0.381550 0.210084 K\n0.381550 0.360860 0.710084 K\n0.251394 0.748606 0.750000 Mg\n0.748606 0.251394 0.250000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.784375 0.822501 0.028059 H\n0.822501 0.784375 0.528059 H\n0.215625 0.177499 0.971941 H\n0.177499 0.215625 0.471941 H\n0.746693 0.984818 0.967569 H\n0.984818 0.746693 0.467569 H\n0.253307 0.015182 0.032431 H\n0.015182 0.253307 0.532431 H\n0.307612 0.298809 0.022256 H\n0.298809 0.307612 0.522256 H\n0.692388 0.701191 0.977744 H\n0.701191 0.692388 0.477744 H\n0.475822 0.250805 0.970037 H\n0.250805 0.475822 0.470037 H\n0.524178 0.749195 0.029963 H\n0.749195 0.524178 0.529963 H\n0.952466 0.008442 0.826363 H\n0.008442 0.952466 0.326363 H\n0.047534 0.991558 0.173637 H\n0.991558 0.047534 0.673637 H\n0.511389 0.450591 0.826194 H\n0.450591 0.511389 0.326194 H\n0.488611 0.549409 0.173806 H\n0.549409 0.488611 0.673806 H\n0.139710 0.594678 0.958955 H\n0.594678 0.139710 0.458955 H\n0.860290 0.405322 0.041045 H\n0.405322 0.860290 0.541045 H\n0.105755 0.620828 0.832503 H\n0.620828 0.105755 0.332503 H\n0.894245 0.379172 0.167497 H\n0.379172 0.894245 0.667497 H\n0.727105 0.227633 0.977987 S\n0.227633 0.727105 0.477987 S\n0.272895 0.772367 0.022013 S\n0.772367 0.272895 0.522013 S\n0.999121 0.519884 0.200430 S\n0.519884 0.999121 0.700430 S\n0.000879 0.480116 0.799570 S\n0.480116 0.000879 0.299570 S\n0.934837 0.179462 0.536870 O\n0.179462 0.934837 0.036870 O\n0.065163 0.820538 0.463130 O\n0.820538 0.065163 0.963130 O\n0.565051 0.317594 0.964180 O\n0.317594 0.565051 0.464180 O\n0.434949 0.682406 0.035820 O\n0.682406 0.434949 0.535820 O\n0.142036 0.460796 0.099445 O\n0.460796 0.142036 0.599445 O\n0.857964 0.539204 0.900555 O\n0.539204 0.857964 0.400555 O\n0.868394 0.676923 0.149905 O\n0.676923 0.868394 0.649905 O\n0.131606 0.323077 0.850095 O\n0.323077 0.131606 0.350095 O\n0.276840 0.779961 0.892401 O\n0.779961 0.276840 0.392401 O\n0.723160 0.220039 0.107599 O\n0.220039 0.723160 0.607599 O\n0.795008 0.301620 0.881769 O\n0.301620 0.795008 0.381769 O\n0.204992 0.698380 0.118231 O\n0.698380 0.204992 0.618231 O\n0.968481 0.471292 0.696166 O\n0.471292 0.968481 0.196166 O\n0.031519 0.528708 0.303834 O\n0.528708 0.031519 0.803834 O\n0.416235 0.956547 0.750010 O\n0.956547 0.416235 0.250010 O\n0.583765 0.043453 0.249990 O\n0.043453 0.583765 0.749990 O\n0.727354 0.917840 0.965243 O\n0.917840 0.727354 0.465243 O\n0.272646 0.082160 0.034757 O\n0.082160 0.272646 0.534757 O\n0.408941 0.229463 0.971053 O\n0.229463 0.408941 0.471053 O\n0.591059 0.770537 0.028947 O\n0.770537 0.591059 0.528947 O\n0.032145 0.967855 0.750000 O\n0.967855 0.032145 0.250000 O\n0.470001 0.529999 0.750000 O\n0.529999 0.470001 0.250000 O\n0.143647 0.647181 0.869136 O\n0.647181 0.143647 0.369136 O\n0.856353 0.352819 0.130864 O\n0.352819 0.856353 0.630864 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mg-O-S",
"density": 2.1393819372523435,
"density_atomic": 0.08783803929229125,
"volume": 1138.4589274270845,
"volume_molar": 6.855959910444527,
"formula_full": "K8 Mg4 H32 S8 O48",
"formula_reduced": "K2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -578.15607401,
"energy_per_atom": -5.7815607401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.18007401,
"band_gap": 5.175999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.078000Z",
"spacegroup": 15
}
]
}