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{
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{
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{
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"structure_string": "K16 Ir16 N32\n1.0\n5.692897 0.000000 0.000000\n0.000000 11.464031 0.000000\n0.000000 0.000000 16.917981\nK Ir N\n16 16 32\ndirect\n0.254166 0.008872 0.438754 K\n0.754166 0.491128 0.561246 K\n0.745834 0.508872 0.061246 K\n0.245834 0.991128 0.938754 K\n0.745834 0.991128 0.561246 K\n0.245834 0.508872 0.438754 K\n0.254166 0.491128 0.938754 K\n0.754166 0.008872 0.061246 K\n0.319467 0.264027 0.315398 K\n0.819467 0.235973 0.684602 K\n0.680533 0.764027 0.184602 K\n0.180533 0.735973 0.815398 K\n0.680533 0.735973 0.684602 K\n0.180533 0.764027 0.315398 K\n0.319467 0.235973 0.815398 K\n0.819467 0.264027 0.184602 K\n0.755586 0.014160 0.310067 Ir\n0.255586 0.485840 0.689933 Ir\n0.244414 0.514160 0.189933 Ir\n0.744414 0.985840 0.810067 Ir\n0.244414 0.985840 0.689933 Ir\n0.744414 0.514160 0.310067 Ir\n0.755586 0.485840 0.810067 Ir\n0.255586 0.014160 0.189933 Ir\n0.791579 0.263151 0.435737 Ir\n0.291579 0.236849 0.564263 Ir\n0.208421 0.763151 0.064263 Ir\n0.708421 0.736849 0.935737 Ir\n0.208421 0.736849 0.564263 Ir\n0.708421 0.763151 0.435737 Ir\n0.791579 0.236849 0.935737 Ir\n0.291579 0.263151 0.064263 Ir\n0.052454 0.303732 0.499999 N\n0.552454 0.196268 0.500001 N\n0.947546 0.803732 0.000001 N\n0.447546 0.696268 0.999999 N\n0.947546 0.696268 0.500001 N\n0.447546 0.803732 0.499999 N\n0.052454 0.196268 0.999999 N\n0.552454 0.303732 0.000001 N\n0.678513 0.412329 0.396000 N\n0.178513 0.087671 0.604000 N\n0.321487 0.912329 0.104000 N\n0.821487 0.587671 0.896000 N\n0.321487 0.587671 0.604000 N\n0.821487 0.912329 0.396000 N\n0.678513 0.087671 0.896000 N\n0.178513 0.412329 0.104000 N\n0.825233 0.170378 0.341787 N\n0.325233 0.329622 0.658213 N\n0.174767 0.670378 0.158213 N\n0.674767 0.829622 0.841787 N\n0.174767 0.829622 0.658213 N\n0.674767 0.670378 0.341787 N\n0.825233 0.329622 0.841787 N\n0.325233 0.170378 0.158213 N\n0.567246 0.483619 0.215675 N\n0.067246 0.016381 0.784325 N\n0.432754 0.983619 0.284325 N\n0.932754 0.516381 0.715675 N\n0.432754 0.516381 0.784325 N\n0.932754 0.983619 0.215675 N\n0.567246 0.016381 0.715675 N\n0.067246 0.483619 0.284325 N\n",
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"spacegroup": 61
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{
"id": "mp-27478",
"created_at": "2022-09-04T14:39:31.392832Z",
"structure_string": "Na3 Pa1 F8\n1.0\n-2.763863 2.763863 5.510612\n2.763863 -2.763863 5.510612\n2.763863 2.763863 -5.510612\nNa Pa F\n3 1 8\ndirect\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Pa\n0.884175 0.884175 0.535294 F\n0.651119 0.651119 0.535294 F\n0.115825 0.115825 0.464706 F\n0.115825 0.651119 0.000000 F\n0.348881 0.348881 0.464706 F\n0.348881 0.884175 0.000000 F\n0.884175 0.348881 0.000000 F\n0.651119 0.115825 0.000000 F\n",
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{
"id": "mp-707477",
"created_at": "2022-09-04T14:39:31.380199Z",
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{
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{
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{
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{
"id": "mp-1223247",
"created_at": "2022-09-04T14:39:31.350121Z",
"structure_string": "La6 Fe1 Si2 S14\n1.0\n5.161491 -8.939965 0.000000\n5.161491 8.939965 0.000000\n0.000000 0.000000 5.784828\nLa Fe Si S\n6 1 2 14\ndirect\n0.456661 0.433261 0.251855 La\n0.566739 0.023400 0.251855 La\n0.976600 0.543339 0.251855 La\n0.213503 0.900029 0.751187 La\n0.099971 0.313474 0.751187 La\n0.686526 0.786497 0.751187 La\n0.333333 0.666667 0.487530 Fe\n0.666667 0.333333 0.835490 Si\n0.000000 0.000000 0.337186 Si\n0.666667 0.333333 0.471461 S\n0.000000 0.000000 0.972811 S\n0.416274 0.508925 0.726876 S\n0.491075 0.907349 0.726876 S\n0.092651 0.583726 0.726876 S\n0.256439 0.826128 0.254354 S\n0.173872 0.430311 0.254354 S\n0.569689 0.743561 0.254354 S\n0.743163 0.551116 0.975853 S\n0.448884 0.192046 0.975853 S\n0.807954 0.256837 0.975853 S\n0.926265 0.782658 0.476978 S\n0.217342 0.143607 0.476978 S\n0.856393 0.073735 0.476978 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"La",
"Fe",
"Si",
"S"
],
"chemical_system": "Fe-La-S-Si",
"density": 4.3370278043328705,
"density_atomic": 0.04308205360764312,
"volume": 533.8649872512021,
"volume_molar": 13.97830478287976,
"formula_full": "La6 Fe1 Si2 S14",
"formula_reduced": "La6Fe(SiS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -152.28998193,
"energy_per_atom": -6.621303562173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.24798193,
"band_gap": 0.1327999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.994000Z",
"spacegroup": 143
}
]
}