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"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.072953 0.000000 0.000000\n0.008926 9.562625 0.000000\n0.015408 4.702237 8.429942\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000172 0.004796 0.997889 Ba\n0.498766 0.755553 0.996819 Sm\n0.496286 0.330934 0.330517 Sm\n0.501506 0.000309 0.245455 Sm\n0.506146 0.663899 0.672311 Sm\n0.498595 0.244543 0.758088 Sm\n0.986030 0.178220 0.283482 Al\n0.016041 0.718072 0.818736 Al\n0.015441 0.465781 0.716576 Al\n0.741160 0.392972 0.990249 Si\n0.983930 0.527503 0.186162 Si\n0.747640 0.613530 0.395029 Si\n0.984696 0.288682 0.523185 Si\n0.745490 0.990330 0.614804 Si\n0.254487 0.012311 0.604702 Si\n0.018242 0.809775 0.476821 Si\n0.250410 0.604173 0.384252 Si\n0.256959 0.380263 0.014403 Si\n0.997018 0.507701 0.008897 N\n0.498313 0.488069 0.002491 N\n0.785813 0.651506 0.200228 N\n0.244335 0.577398 0.219215 N\n0.771969 0.199137 0.140685 N\n0.263060 0.216846 0.200614 N\n0.905995 0.337016 0.332744 N\n0.244660 0.208185 0.570505 N\n0.001212 0.991948 0.492520 N\n0.786992 0.154823 0.643887 N\n0.500785 0.005552 0.511203 N\n0.208799 0.799522 0.346807 N\n0.756391 0.776656 0.426885 N\n0.225358 0.867744 0.799980 N\n0.498329 0.517008 0.480954 N\n0.738552 0.805488 0.780696 N\n0.104479 0.670287 0.662468 N\n0.997425 0.484984 0.506997 N\n0.737901 0.419952 0.800653 N\n0.223178 0.338610 0.861545 N\n0.507439 0.999920 0.000545 O\n",
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"nelements": 6,
"elements": [
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],
"chemical_system": "Al-Ba-N-O-Si-Sm",
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"density_atomic": 0.07966415890888019,
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"volume_molar": 7.559410458206331,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
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"formation_energy": null,
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"energy_uncorrected": -310.29904966,
"band_gap": 2.759999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.179000Z",
"spacegroup": 1
},
{
"id": "mp-1105376",
"created_at": "2022-09-04T14:44:07.488751Z",
"structure_string": "Zr2 P2 C2 N2 O6 F6\n1.0\n5.474281 0.000000 0.000000\n0.344081 6.495546 0.000000\n2.560141 0.007561 10.597731\nZr P C N O F\n2 2 2 2 6 6\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.411464 0.671745 0.193459 P\n0.588536 0.328255 0.806541 P\n0.323307 0.925792 0.245574 C\n0.676693 0.074208 0.754426 C\n0.261056 0.091659 0.284035 N\n0.738944 0.908341 0.715965 N\n0.667986 0.675445 0.099723 O\n0.332014 0.324555 0.900277 O\n0.432874 0.540440 0.307737 O\n0.567126 0.459560 0.692263 O\n0.210062 0.602468 0.129750 O\n0.789938 0.397532 0.870250 O\n0.810230 0.657927 0.435445 F\n0.189770 0.342073 0.564555 F\n0.700264 0.237023 0.449040 F\n0.299736 0.762977 0.550960 F\n0.105510 0.739775 0.891979 F\n0.894490 0.260225 0.108021 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
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"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-P-Zr",
"density": 2.2315255086119716,
"density_atomic": 0.053073087700463796,
"volume": 376.83882484616066,
"volume_molar": 11.346882235282823,
"formula_full": "Zr2 P2 C2 N2 O6 F6",
"formula_reduced": "ZrPCN(OF)3",
"formula_anonymous": "ABCDE3F3",
"energy": -148.74487743999998,
"energy_per_atom": -7.437243871999999,
"energy_above_hull": null,
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"energy_uncorrected": -141.12887744,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.585000Z",
"spacegroup": 2
}
]
}