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{
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{
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"structure_string": "W1 Cl4 O1\n1.0\n-4.554932 4.554932 1.953088\n4.554932 -4.554932 1.953088\n4.554932 4.554932 -1.953088\nW Cl O\n1 4 1\ndirect\n0.976635 0.976635 0.000000 W\n0.167266 0.983869 0.309417 Cl\n0.674452 0.857849 0.690583 Cl\n0.857849 0.167266 0.183397 Cl\n0.983869 0.674452 0.816603 Cl\n0.439129 0.439129 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"W",
"Cl",
"O"
],
"chemical_system": "Cl-O-W",
"density": 3.5001503781661434,
"density_atomic": 0.03701737782857261,
"volume": 162.08603504510734,
"volume_molar": 16.268415304532155,
"formula_full": "W1 Cl4 O1",
"formula_reduced": "WCl4O",
"formula_anonymous": "ABC4",
"energy": -33.7211339,
"energy_per_atom": -5.620188983333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.1401339,
"band_gap": 2.3332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.845000Z",
"spacegroup": 79
},
{
"id": "mp-1203218",
"created_at": "2022-09-04T14:45:38.663571Z",
"structure_string": "Rb36 Al4 H16 O32\n1.0\n7.095003 0.000000 0.000000\n0.000000 13.221768 0.000000\n0.000000 0.013989 19.800126\nRb Al H O\n36 4 16 32\ndirect\n0.249136 0.039054 0.998988 Rb\n0.749136 0.960946 0.501012 Rb\n0.750864 0.960946 0.001012 Rb\n0.250864 0.039054 0.498988 Rb\n0.131726 0.039486 0.834237 Rb\n0.631726 0.960514 0.665763 Rb\n0.868274 0.960514 0.165763 Rb\n0.368274 0.039486 0.334237 Rb\n0.828440 0.255433 0.695412 Rb\n0.328440 0.744567 0.804588 Rb\n0.171560 0.744567 0.304588 Rb\n0.671560 0.255433 0.195412 Rb\n0.884899 0.233301 0.501709 Rb\n0.384899 0.766699 0.998291 Rb\n0.115101 0.766699 0.498291 Rb\n0.615101 0.233301 0.001709 Rb\n0.407252 0.280072 0.590126 Rb\n0.907252 0.719928 0.909874 Rb\n0.592748 0.719928 0.409874 Rb\n0.092748 0.280072 0.090126 Rb\n0.296314 0.329582 0.787802 Rb\n0.796314 0.670418 0.712198 Rb\n0.703686 0.670418 0.212198 Rb\n0.203686 0.329582 0.287802 Rb\n0.219358 0.480706 0.952142 Rb\n0.719358 0.519294 0.547858 Rb\n0.780642 0.519294 0.047858 Rb\n0.280642 0.480706 0.452142 Rb\n0.267648 0.564505 0.652576 Rb\n0.767648 0.435495 0.847424 Rb\n0.732352 0.435495 0.347424 Rb\n0.232352 0.564505 0.152576 Rb\n0.134249 0.875362 0.652826 Rb\n0.634249 0.124638 0.847174 Rb\n0.865751 0.124638 0.347174 Rb\n0.365751 0.875362 0.152826 Rb\n0.026833 0.243686 0.915080 Al\n0.526833 0.756314 0.584920 Al\n0.973167 0.756314 0.084920 Al\n0.473167 0.243686 0.415080 Al\n0.059776 0.100536 0.633463 H\n0.559776 0.899464 0.866537 H\n0.940224 0.899464 0.366537 H\n0.440224 0.100536 0.133463 H\n0.333082 0.139061 0.728048 H\n0.833082 0.860939 0.771952 H\n0.666918 0.860939 0.271952 H\n0.166918 0.139061 0.228048 H\n0.036094 0.386055 0.563135 H\n0.536094 0.613945 0.936865 H\n0.963906 0.613945 0.436865 H\n0.463906 0.386055 0.063135 H\n0.171338 0.540879 0.799360 H\n0.671338 0.459121 0.700640 H\n0.828662 0.459121 0.200640 H\n0.328662 0.540879 0.299360 H\n0.929099 0.126085 0.946802 O\n0.429099 0.873915 0.553198 O\n0.070901 0.873915 0.053198 O\n0.570901 0.126085 0.446802 O\n0.283623 0.243077 0.919280 O\n0.783623 0.756923 0.580720 O\n0.716377 0.756923 0.080720 O\n0.216377 0.243077 0.419280 O\n0.956567 0.250399 0.826030 O\n0.456567 0.749601 0.673970 O\n0.043433 0.749601 0.173970 O\n0.543433 0.250399 0.326030 O\n0.427316 0.651184 0.536771 O\n0.927316 0.348816 0.963229 O\n0.572684 0.348816 0.463229 O\n0.072684 0.651184 0.036771 O\n0.954739 0.074288 0.607041 O\n0.454739 0.925712 0.892959 O\n0.045261 0.925712 0.392959 O\n0.545261 0.074288 0.107041 O\n0.464709 0.141281 0.714194 O\n0.964709 0.858719 0.785806 O\n0.535291 0.858719 0.285806 O\n0.035291 0.141281 0.214194 O\n0.058026 0.388315 0.611563 O\n0.558026 0.611685 0.888437 O\n0.941974 0.611685 0.388437 O\n0.441974 0.388315 0.111563 O\n0.055429 0.574349 0.812229 O\n0.555429 0.425651 0.687771 O\n0.944571 0.425651 0.187771 O\n0.444571 0.574349 0.312229 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O-Rb",
"density": 3.319321598668667,
"density_atomic": 0.047377550409495164,
"volume": 1857.419795649956,
"volume_molar": 12.7109584770619,
"formula_full": "Rb36 Al4 H16 O32",
"formula_reduced": "Rb9Al(HO2)4",
"formula_anonymous": "AB4C8D9",
"energy": -409.24676566,
"energy_per_atom": -4.6505314279545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.26276566,
"band_gap": 1.4514,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0358407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.021000Z",
"spacegroup": 14
}
]
}