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{
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"formula_full": "K4 Cu4 Sb12 F72",
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{
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"created_at": "2022-09-04T14:42:57.695141Z",
"structure_string": "Na3 Nd1 As2 O8\n1.0\n2.962782 -5.131690 0.000000\n2.962782 5.131690 0.000000\n0.000000 0.000000 7.386527\nNa Nd As O\n3 1 2 8\ndirect\n0.333333 0.666667 0.699422 Na\n0.666667 0.333333 0.300578 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.215273 As\n0.666667 0.333333 0.784727 As\n0.333333 0.666667 0.989004 O\n0.666667 0.333333 0.010996 O\n0.177701 0.822299 0.305809 O\n0.822299 0.177701 0.694191 O\n0.177701 0.355402 0.305809 O\n0.822299 0.644598 0.694191 O\n0.644598 0.822299 0.305809 O\n0.355402 0.177701 0.694191 O\n",
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{
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"structure_string": "Fe12 P16 H32 N4 O48\n1.0\n0.007189 0.000000 -9.435652\n0.000000 -10.263243 0.000000\n-12.562141 0.000000 2.182146\nFe P H N O\n12 16 32 4 48\ndirect\n0.196653 0.251809 0.126228 Fe\n0.303347 0.751809 0.873772 Fe\n0.803347 0.748191 0.873772 Fe\n0.696653 0.248191 0.126228 Fe\n0.225489 0.064569 0.915293 Fe\n0.274511 0.564569 0.084707 Fe\n0.774511 0.935431 0.084707 Fe\n0.725489 0.435431 0.915293 Fe\n0.325565 0.130940 0.364690 Fe\n0.174435 0.630940 0.635310 Fe\n0.674435 0.869060 0.635310 Fe\n0.825565 0.369060 0.364690 Fe\n0.974038 0.101267 0.289160 P\n0.525962 0.601267 0.710840 P\n0.025962 0.898733 0.710840 P\n0.474038 0.398733 0.289160 P\n0.444416 0.024563 0.151403 P\n0.055584 0.524563 0.848597 P\n0.555584 0.975437 0.848597 P\n0.944416 0.475437 0.151403 P\n0.898615 0.158029 0.940428 P\n0.601385 0.658029 0.059572 P\n0.101385 0.841971 0.059572 P\n0.398615 0.341971 0.940428 P\n0.176028 0.388201 0.467687 P\n0.323972 0.888201 0.532313 P\n0.823972 0.611799 0.532313 P\n0.676028 0.111799 0.467687 P\n0.995745 0.081991 0.399702 H\n0.504255 0.581991 0.600298 H\n0.004255 0.918009 0.600298 H\n0.495745 0.418009 0.399702 H\n0.436118 0.897689 0.110385 H\n0.063882 0.397689 0.889615 H\n0.563882 0.102311 0.889615 H\n0.936118 0.602311 0.110385 H\n0.886384 0.049884 0.872488 H\n0.613616 0.549884 0.127512 H\n0.113616 0.950116 0.127512 H\n0.386384 0.450116 0.872488 H\n0.196847 0.459977 0.377444 H\n0.303153 0.959977 0.622556 H\n0.803153 0.540023 0.622556 H\n0.696847 0.040023 0.377444 H\n0.893822 0.251300 0.600226 H\n0.606178 0.751300 0.399774 H\n0.106178 0.748700 0.399774 H\n0.393822 0.248700 0.600226 H\n0.014214 0.172738 0.695887 H\n0.485786 0.672738 0.304113 H\n0.985786 0.827262 0.304113 H\n0.514214 0.327262 0.695887 H\n0.888187 0.266845 0.733500 H\n0.611813 0.766845 0.266500 H\n0.111813 0.733155 0.266500 H\n0.388187 0.233155 0.733500 H\n0.020502 0.339511 0.682101 H\n0.479498 0.839511 0.317899 H\n0.979498 0.660489 0.317899 H\n0.520502 0.160489 0.682101 H\n0.954698 0.257859 0.676471 N\n0.545302 0.757859 0.323529 N\n0.045302 0.742141 0.323529 N\n0.454698 0.242141 0.676471 N\n0.124220 0.140203 0.262743 O\n0.375780 0.640203 0.737257 O\n0.875780 0.859797 0.737257 O\n0.624220 0.359797 0.262743 O\n0.366023 0.283538 0.265892 O\n0.133977 0.783538 0.734108 O\n0.633977 0.716462 0.734108 O\n0.866023 0.216462 0.265892 O\n0.326615 0.104824 0.080938 O\n0.173385 0.604824 0.919062 O\n0.673385 0.895176 0.919062 O\n0.826615 0.395176 0.080938 O\n0.061624 0.176956 0.981179 O\n0.438376 0.676956 0.018821 O\n0.938376 0.823044 0.018821 O\n0.561624 0.323044 0.981179 O\n0.097694 0.427482 0.144759 O\n0.402306 0.927482 0.855241 O\n0.902306 0.572518 0.855241 O\n0.597694 0.072518 0.144759 O\n0.318347 0.378356 0.032356 O\n0.181653 0.878356 0.967644 O\n0.681653 0.621644 0.967644 O\n0.818347 0.121644 0.032356 O\n0.413850 0.012231 0.265997 O\n0.086150 0.512231 0.734003 O\n0.586150 0.987769 0.734003 O\n0.913850 0.487769 0.265997 O\n0.265613 0.261479 0.470446 O\n0.234387 0.761479 0.529554 O\n0.734387 0.738521 0.529554 O\n0.765613 0.238521 0.470446 O\n0.263854 0.970970 0.433933 O\n0.236146 0.470970 0.566067 O\n0.736146 0.029030 0.566067 O\n0.763854 0.529030 0.433933 O\n0.515558 0.142644 0.458762 O\n0.984442 0.642644 0.541238 O\n0.484442 0.857356 0.541238 O\n0.015558 0.357356 0.458762 O\n0.086889 0.025754 0.763320 O\n0.413111 0.525754 0.236680 O\n0.913111 0.974246 0.236680 O\n0.586889 0.474246 0.763320 O\n0.328710 0.227960 0.871342 O\n0.171290 0.727960 0.128658 O\n0.671290 0.772040 0.128658 O\n0.828710 0.272040 0.871342 O\n",
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{
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{
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"structure_string": "Sr4 Gd4 Cu4 Se12\n1.0\n4.140522 0.000000 0.000000\n0.000000 10.779811 0.000000\n0.000000 0.000000 13.608029\nSr Gd Cu Se\n4 4 4 12\ndirect\n0.250000 0.269167 0.999511 Sr\n0.250000 0.769167 0.500489 Sr\n0.750000 0.730833 0.000489 Sr\n0.750000 0.230833 0.499511 Sr\n0.250000 0.012568 0.756036 Gd\n0.250000 0.512568 0.743964 Gd\n0.750000 0.987432 0.243964 Gd\n0.750000 0.487432 0.256036 Gd\n0.250000 0.239972 0.278402 Cu\n0.250000 0.739972 0.221598 Cu\n0.750000 0.760028 0.721598 Cu\n0.750000 0.260028 0.778402 Cu\n0.250000 0.259772 0.671034 Se\n0.250000 0.759772 0.828966 Se\n0.750000 0.740228 0.328966 Se\n0.750000 0.240228 0.171034 Se\n0.250000 0.053952 0.386348 Se\n0.250000 0.553952 0.113652 Se\n0.750000 0.946048 0.613652 Se\n0.750000 0.446048 0.886348 Se\n0.250000 0.416399 0.393904 Se\n0.250000 0.916399 0.106096 Se\n0.750000 0.583601 0.606096 Se\n0.750000 0.083601 0.893904 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Cu",
"Se"
],
"chemical_system": "Cu-Gd-Se-Sr",
"density": 5.963207636136353,
"density_atomic": 0.039513888726486326,
"volume": 607.3813733223553,
"volume_molar": 15.24056718812222,
"formula_full": "Sr4 Gd4 Cu4 Se12",
"formula_reduced": "SrGdCuSe3",
"formula_anonymous": "ABCD3",
"energy": -164.46684094999998,
"energy_per_atom": -6.852785039583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.80284095,
"band_gap": 1.0135,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.769000Z",
"spacegroup": 62
},
{
"id": "mp-1113966",
"created_at": "2022-09-04T14:43:08.069496Z",
"structure_string": "Rb2 Na1 Lu1 Cl6\n1.0\n0.000000 5.344040 5.344040\n5.344040 0.000000 5.344040\n5.344040 5.344040 0.000000\nRb Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.758725 0.241275 0.241275 Cl\n0.241275 0.241275 0.758725 Cl\n0.241275 0.758725 0.758725 Cl\n0.241275 0.758725 0.241275 Cl\n0.758725 0.241275 0.758725 Cl\n0.758725 0.758725 0.241275 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Lu",
"Cl"
],
"chemical_system": "Cl-Lu-Na-Rb",
"density": 3.1640412883807905,
"density_atomic": 0.03276128319248117,
"volume": 305.23834921994245,
"volume_molar": 18.381883043525296,
"formula_full": "Rb2 Na1 Lu1 Cl6",
"formula_reduced": "Rb2NaLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.57652555,
"energy_per_atom": -4.357652555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.89252555,
"band_gap": 5.1975,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.058000Z",
"spacegroup": 225
}
]
}