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"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.233924 -0.127711 -0.931598\n1.260227 5.081545 0.931598\n-0.213377 0.279723 9.272495\nLi Fe P O\n2 2 4 14\ndirect\n0.282196 0.345402 0.518948 Li\n0.654597 0.717805 0.018948 Li\n0.722781 0.637022 0.481376 Fe\n0.362978 0.277220 0.981376 Fe\n0.806904 0.205260 0.292192 P\n0.189481 0.790932 0.704358 P\n0.794739 0.193095 0.792191 P\n0.209068 0.810519 0.204357 P\n0.075429 0.606438 0.612837 O\n0.928295 0.936806 0.748736 O\n0.998568 0.302596 0.885881 O\n0.606235 0.095841 0.885586 O\n0.063192 0.071704 0.248736 O\n0.904158 0.393764 0.385587 O\n0.393561 0.924569 0.112838 O\n0.607826 0.362507 0.143881 O\n0.014638 0.692089 0.116991 O\n0.637495 0.392174 0.643880 O\n0.370472 0.627924 0.859214 O\n0.307910 0.985361 0.616991 O\n0.697401 0.001432 0.385882 O\n0.372073 0.629526 0.359214 O\n",
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"structure_string": "Na6 Li2 P4 O14\n1.0\n-2.755504 -4.573100 0.000000\n-2.755504 4.573100 0.000000\n0.000000 0.000000 -12.253921\nNa Li P O\n6 2 4 14\ndirect\n0.655875 0.655875 0.000000 Na\n0.344123 0.344123 0.500000 Na\n0.301309 0.955468 0.879883 Na\n0.955468 0.301309 0.120117 Na\n0.698690 0.044531 0.379883 Na\n0.044531 0.698690 0.620117 Na\n0.539597 0.460401 0.750000 Li\n0.460401 0.539597 0.250000 Li\n0.689651 0.024880 0.647859 P\n0.024880 0.689651 0.352141 P\n0.975119 0.310348 0.852141 P\n0.310348 0.975119 0.147859 P\n0.867867 0.216860 0.555325 O\n0.454341 0.091619 0.686998 O\n0.091619 0.454341 0.313002 O\n0.545657 0.908379 0.186998 O\n0.908379 0.545657 0.813001 O\n0.216860 0.867867 0.444675 O\n0.292320 0.416789 0.872210 O\n0.783138 0.132131 0.944675 O\n0.583209 0.707678 0.627790 O\n0.707678 0.583209 0.372210 O\n0.416789 0.292320 0.127790 O\n0.909426 0.090573 0.750000 O\n0.132131 0.783138 0.055325 O\n0.090573 0.909426 0.250000 O\n",
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"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.813143 0.000000 0.000000\n0.000000 5.956277 0.000000\n0.000000 0.000000 8.268612\nSr Cd W O\n4 2 2 12\ndirect\n0.000000 0.511715 0.256893 Sr\n0.000000 0.511715 0.743107 Sr\n0.500000 0.950287 0.243107 Sr\n0.500000 0.950287 0.756893 Sr\n0.500000 0.464848 0.000000 Cd\n0.000000 -0.002849 0.500000 Cd\n0.000000 0.974363 0.000000 W\n0.500000 0.487636 0.500000 W\n0.232474 0.736877 0.000000 O\n0.767526 0.736877 0.000000 O\n0.500000 0.506072 0.732624 O\n0.261182 0.269161 0.500000 O\n0.738818 0.269161 0.500000 O\n0.267526 0.725123 0.500000 O\n0.732473 0.725123 0.500000 O\n0.000000 0.955930 0.232627 O\n0.000000 0.955930 0.767373 O\n0.500000 0.506072 0.267376 O\n0.238821 0.192838 0.000000 O\n0.761179 0.192838 0.000000 O\n",
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"created_at": "2022-09-04T14:38:06.553123Z",
"updated_at": "2022-09-04T14:38:06.553134Z",
"structure_string": "Sn2 H16 C8 I8\n1.0\n9.334151 -0.000000 0.000000\n-0.000000 9.334151 -0.000000\n-0.000000 0.000000 7.295601\nSn H C I\n2 16 8 8\ndirect\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.298210 0.534299 0.724385 H\n0.701790 0.465701 0.724385 H\n0.798210 0.965701 0.775615 H\n0.465701 0.298210 0.275615 H\n0.965701 0.201790 0.224385 H\n0.534299 0.701790 0.275615 H\n0.034299 0.798210 0.224385 H\n0.201790 0.034299 0.775615 H\n0.240983 0.156916 0.591273 H\n0.740983 0.343084 0.908727 H\n0.759017 0.843084 0.591273 H\n0.343084 0.259017 0.091273 H\n0.843084 0.240983 0.408727 H\n0.656916 0.740983 0.091273 H\n0.156916 0.759017 0.408727 H\n0.259017 0.656916 0.908727 H\n0.343835 0.606783 0.827150 C\n0.156165 0.106783 0.672850 C\n0.656165 0.393217 0.827150 C\n0.843835 0.893217 0.672850 C\n0.393217 0.343835 0.172850 C\n0.606783 0.656165 0.172850 C\n0.106783 0.843835 0.327150 C\n0.893217 0.156165 0.327150 C\n0.059039 0.280769 0.825787 I\n0.280769 0.940961 0.174213 I\n0.780769 0.559039 0.325787 I\n0.719231 0.059039 0.174213 I\n0.219231 0.440961 0.325787 I\n0.940961 0.719231 0.825787 I\n0.559039 0.219231 0.674213 I\n0.440961 0.780769 0.674213 I\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"I"
],
"chemical_system": "C-H-I-Sn",
"density": 3.5655715652754814,
"density_atomic": 0.05348945813049358,
"volume": 635.6392677797027,
"volume_molar": 11.258556303390302,
"formula_full": "Sn2 H16 C8 I8",
"formula_reduced": "SnH8(CI)4",
"formula_anonymous": "AB4C4D8",
"energy_above_hull": 3.2371927529411764,
"spacegroup": 114
}
]
}