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"structure_string": "As4 H40 C12 I4\n1.0\n6.633578 0.000000 0.000000\n0.000000 8.794416 0.000000\n0.000000 0.000000 14.545309\nAs H C I\n4 40 12 4\ndirect\n0.052795 0.750000 0.098938 As\n0.447205 0.750000 0.598938 As\n0.947205 0.250000 0.901062 As\n0.552795 0.250000 0.401062 As\n0.103216 0.750000 0.997634 H\n0.396784 0.750000 0.497634 H\n0.896784 0.250000 0.002366 H\n0.603216 0.250000 0.502366 H\n0.869217 0.580300 0.204455 H\n0.630783 0.919700 0.704455 H\n0.130783 0.080300 0.795545 H\n0.369217 0.419700 0.295545 H\n0.130783 0.419700 0.795545 H\n0.369217 0.080300 0.295545 H\n0.869217 0.919700 0.204455 H\n0.630783 0.580300 0.704455 H\n0.003309 0.471322 0.118959 H\n0.496691 0.028678 0.618959 H\n0.996691 0.971322 0.881041 H\n0.503309 0.528678 0.381041 H\n0.996691 0.528678 0.881041 H\n0.503309 0.971322 0.381041 H\n0.003309 0.028678 0.118959 H\n0.496691 0.471322 0.618959 H\n0.767639 0.563474 0.088814 H\n0.732361 0.936526 0.588814 H\n0.232361 0.063474 0.911186 H\n0.267639 0.436526 0.411186 H\n0.232361 0.436526 0.911186 H\n0.267639 0.063474 0.411186 H\n0.767639 0.936526 0.088814 H\n0.732361 0.563474 0.588814 H\n0.385755 0.852973 0.148635 H\n0.114245 0.647027 0.648635 H\n0.614245 0.352973 0.851365 H\n0.885755 0.147027 0.351365 H\n0.614245 0.147027 0.851365 H\n0.885755 0.352973 0.351365 H\n0.385755 0.647027 0.148635 H\n0.114245 0.852973 0.648635 H\n0.259435 0.750000 0.240094 H\n0.240565 0.750000 0.740094 H\n0.740565 0.250000 0.759906 H\n0.759435 0.250000 0.259906 H\n0.904488 0.569397 0.130816 C\n0.595512 0.930603 0.630816 C\n0.095512 0.069397 0.869184 C\n0.404488 0.430603 0.369184 C\n0.095512 0.430603 0.869184 C\n0.404488 0.069397 0.369184 C\n0.904488 0.930603 0.130816 C\n0.595512 0.569397 0.630816 C\n0.301657 0.750000 0.167170 C\n0.198343 0.750000 0.667170 C\n0.698343 0.250000 0.832830 C\n0.801657 0.250000 0.332830 C\n0.884367 0.750000 0.399332 I\n0.615633 0.750000 0.899332 I\n0.115633 0.250000 0.600668 I\n0.384367 0.250000 0.100668 I\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"C",
"I"
],
"chemical_system": "As-C-H-I",
"density": 1.940768042125998,
"density_atomic": 0.07070879780078114,
"volume": 848.5507018383668,
"volume_molar": 8.516819614112393,
"formula_full": "As4 H40 C12 I4",
"formula_reduced": "AsH10C3I",
"formula_anonymous": "ABC3D10",
"energy": -280.87772368000003,
"energy_per_atom": -4.681295394666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.36172368,
"band_gap": 3.498,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.586000Z",
"spacegroup": 62
},
{
"id": "mp-1223869",
"created_at": "2022-09-04T14:39:11.766209Z",
"structure_string": "K4 Na1 Cl5\n1.0\n2.205031 7.335058 0.000000\n-2.205031 7.335058 0.000000\n0.000000 5.354775 9.433637\nK Na Cl\n4 1 5\ndirect\n0.600868 0.600868 0.601791 K\n0.200075 0.200075 0.195468 K\n0.799925 0.799925 0.804532 K\n0.399132 0.399132 0.398209 K\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Cl\n0.591354 0.591354 0.091318 Cl\n0.192564 0.192564 0.712968 Cl\n0.807436 0.807436 0.287032 Cl\n0.408646 0.408646 0.908682 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Na",
"Cl"
],
"chemical_system": "Cl-K-Na",
"density": 1.940713579545009,
"density_atomic": 0.03276970952195959,
"volume": 305.15986091664365,
"volume_molar": 18.377156367420508,
"formula_full": "K4 Na1 Cl5",
"formula_reduced": "K4NaCl5",
"formula_anonymous": "AB4C5",
"energy": -37.14311489,
"energy_per_atom": -3.714311489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.07311489,
"band_gap": 5.0019,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.427000Z",
"spacegroup": 12
}
]
}