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{
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"created_at": "2022-09-04T14:39:25.823075Z",
"structure_string": "Er6 Ni1 I10\n1.0\n7.651493 0.000000 0.000000\n-2.468862 9.272994 0.000000\n-1.171563 -3.277209 8.951722\nEr Ni I\n6 1 10\ndirect\n0.340174 0.122040 0.161322 Er\n0.659826 0.877960 0.838678 Er\n0.972101 0.279818 0.084228 Er\n0.027899 0.720182 0.915772 Er\n0.889889 0.961859 0.236249 Er\n0.110111 0.038141 0.763751 Er\n0.000000 0.000000 0.000000 Ni\n0.356998 0.455610 0.274851 I\n0.643002 0.544390 0.725149 I\n0.779548 0.260705 0.349333 I\n0.220452 0.739295 0.650667 I\n0.547030 0.185838 0.906191 I\n0.452970 0.814162 0.093809 I\n0.737457 0.910642 0.534080 I\n0.262543 0.089358 0.465920 I\n0.913809 0.626539 0.181963 I\n0.086191 0.373461 0.818037 I\n",
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"elements": [
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],
"chemical_system": "Er-I-Ni",
"density": 6.094990582361407,
"density_atomic": 0.026765549924832086,
"volume": 635.144805458603,
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"formula_full": "Er6 Ni1 I10",
"formula_reduced": "Er6NiI10",
"formula_anonymous": "AB6C10",
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"energy_uncorrected": -68.61810394,
"band_gap": 0.6135000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.819000Z",
"spacegroup": 2
},
{
"id": "mp-1217211",
"created_at": "2022-09-04T14:39:40.283477Z",
"structure_string": "U6 Si2 Pt10\n1.0\n-3.518867 3.740544 6.610825\n3.518867 -3.740544 6.610825\n3.518867 3.740544 -6.610825\nU Si Pt\n6 2 10\ndirect\n0.264869 0.546717 0.714672 U\n0.735131 0.449803 0.281848 U\n0.332044 0.046717 0.281848 U\n0.667956 0.949803 0.714672 U\n0.115622 0.751117 0.366739 U\n0.884378 0.251117 0.635495 U\n0.720385 0.749725 0.970110 Si\n0.279615 0.249725 0.029340 Si\n0.044800 0.890903 0.730176 Pt\n0.955201 0.685377 0.846104 Pt\n0.660727 0.390903 0.846104 Pt\n0.339273 0.185377 0.730176 Pt\n0.966622 0.103020 0.270766 Pt\n0.033378 0.304144 0.136398 Pt\n0.332254 0.603020 0.136398 Pt\n0.667746 0.804144 0.270766 Pt\n0.457904 0.554394 0.512298 Pt\n0.542096 0.054394 0.096490 Pt\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Pt-Si-U",
"density": 16.388752160319292,
"density_atomic": 0.05171532196665414,
"volume": 348.05932391963717,
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"formula_full": "U6 Si2 Pt10",
"formula_reduced": "U3SiPt5",
"formula_anonymous": "AB3C5",
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.2250558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.819000Z",
"spacegroup": 46
},
{
"id": "mp-706430",
"created_at": "2022-09-04T14:39:43.864769Z",
"structure_string": "H12 N4 O16\n1.0\n6.168374 0.000000 0.000000\n0.000000 6.302972 0.000000\n0.000000 0.000000 9.270461\nH N O\n12 4 16\ndirect\n0.420353 0.515110 0.764383 H\n0.920353 0.484890 0.235617 H\n0.920353 0.984890 0.264383 H\n0.420353 0.015110 0.735617 H\n0.140714 0.431890 0.311709 H\n0.640714 0.568110 0.688291 H\n0.640714 0.068110 0.811709 H\n0.140714 0.931890 0.188291 H\n0.882262 0.823742 0.058488 H\n0.382262 0.176258 0.941512 H\n0.382262 0.676258 0.558488 H\n0.882262 0.323742 0.441512 H\n0.491169 0.818745 0.388528 N\n0.991169 0.181255 0.611472 N\n0.991169 0.681255 0.888528 N\n0.491169 0.318745 0.111472 N\n0.673271 0.788414 0.439697 O\n0.173271 0.211586 0.560303 O\n0.173271 0.711586 0.939697 O\n0.673271 0.288414 0.060303 O\n0.315973 0.746626 0.464660 O\n0.815973 0.253374 0.535340 O\n0.815973 0.753374 0.964660 O\n0.315973 0.246626 0.035340 O\n0.449744 0.908360 0.273917 O\n0.949744 0.091640 0.726083 O\n0.949744 0.591640 0.773917 O\n0.449744 0.408360 0.226083 O\n0.987212 0.892993 0.192924 O\n0.487212 0.107007 0.807076 O\n0.487212 0.607007 0.692924 O\n0.987212 0.392993 0.307076 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.493232536797644,
"density_atomic": 0.0887835633073051,
"volume": 360.42707465163255,
"volume_molar": 6.782945553959872,
"formula_full": "H12 N4 O16",
"formula_reduced": "H3NO4",
"formula_anonymous": "AB3C4",
"energy": -185.66036073,
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"updated_at": "2021-11-28T01:34:23.818000Z",
"spacegroup": 33
}
]
}