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"structure_string": "Na2 In2 I8 O24\n1.0\n5.084520 0.000000 0.000000\n0.000000 7.315483 0.000000\n0.000000 3.080431 15.536806\nNa In I O\n2 2 8 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.905942 0.667089 0.163674 I\n0.405942 0.332911 0.336326 I\n0.094058 0.332911 0.836326 I\n0.594058 0.667089 0.663674 I\n0.992234 0.181137 0.137319 I\n0.492234 0.818863 0.362681 I\n0.007766 0.818863 0.862681 I\n0.507766 0.181137 0.637319 I\n0.672179 0.744335 0.072841 O\n0.172179 0.255665 0.427159 O\n0.327821 0.255665 0.927159 O\n0.827821 0.744335 0.572841 O\n0.802197 0.830824 0.231543 O\n0.302197 0.169176 0.268457 O\n0.197803 0.169176 0.768457 O\n0.697803 0.830824 0.731543 O\n0.726591 0.451144 0.206652 O\n0.226591 0.548856 0.293348 O\n0.273409 0.548856 0.793348 O\n0.773409 0.451144 0.706652 O\n0.739586 0.198748 0.050260 O\n0.239586 0.801252 0.449740 O\n0.260414 0.801252 0.949740 O\n0.760414 0.198748 0.550260 O\n0.208398 0.002750 0.103556 O\n0.708398 0.997250 0.396444 O\n0.791602 0.997250 0.896444 O\n0.291602 0.002750 0.603556 O\n0.153898 0.397458 0.091198 O\n0.653898 0.602542 0.408802 O\n0.846102 0.602542 0.908802 O\n0.346102 0.397458 0.591198 O\n",
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"nelements": 4,
"elements": [
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"I",
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],
"chemical_system": "I-In-Na-O",
"density": 4.812457525080687,
"density_atomic": 0.062294225753543216,
"volume": 577.90267981543,
"volume_molar": 9.667253565082586,
"formula_full": "Na2 In2 I8 O24",
"formula_reduced": "NaIn(IO3)4",
"formula_anonymous": "ABC4D12",
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"energy_per_atom": -5.002563603333333,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.60428972,
"band_gap": 3.0219,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.383000Z",
"spacegroup": 14
},
{
"id": "mp-1188912",
"created_at": "2022-09-04T14:43:52.475200Z",
"structure_string": "Cd2 I4 O14\n1.0\n0.095449 -0.160192 -7.033285\n6.350912 -0.182466 -3.167135\n-2.503102 -7.326939 1.640103\nCd I O\n2 4 14\ndirect\n0.664833 0.704756 0.376972 Cd\n0.335167 0.295244 0.623028 Cd\n0.829926 0.648331 0.837207 I\n0.170074 0.351669 0.162793 I\n0.816181 0.134472 0.354924 I\n0.183819 0.865528 0.645076 I\n0.122680 0.491110 0.879643 O\n0.877320 0.508890 0.120357 O\n0.771019 0.923095 0.002511 O\n0.228981 0.076905 0.997489 O\n0.869904 0.712308 0.643035 O\n0.130096 0.287692 0.356965 O\n0.905053 0.233433 0.592873 O\n0.094947 0.766567 0.407127 O\n0.608371 0.399541 0.325301 O\n0.391629 0.600459 0.674699 O\n0.618955 0.055331 0.403864 O\n0.381045 0.944669 0.596136 O\n0.400924 0.745672 0.130525 O\n0.599076 0.254328 0.869475 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"I",
"O"
],
"chemical_system": "Cd-I-O",
"density": 4.832537697899539,
"density_atomic": 0.06085584354629249,
"volume": 328.6455142929073,
"volume_molar": 9.895747736072398,
"formula_full": "Cd2 I4 O14",
"formula_reduced": "CdI2O7",
"formula_anonymous": "AB2C7",
"energy": -90.94200069,
"energy_per_atom": -4.5471000345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.32400069,
"band_gap": 0.3792999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.307000Z",
"spacegroup": 2
}
]
}