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"structure_string": "Mg2 Fe4 O8\n1.0\n5.232235 0.001349 3.019759\n1.745353 4.932544 -3.019765\n-5.232237 -0.001353 3.019764\nMg Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.000000 0.500001 0.000000 Fe\n0.000000 0.999999 0.499999 Fe\n0.000000 0.499999 0.499999 Fe\n0.499999 0.500001 0.000001 Fe\n0.219365 0.739784 0.479579 O\n0.239796 0.260215 0.979580 O\n0.239784 0.719366 0.979582 O\n0.239784 0.260202 0.520419 O\n0.760216 0.280633 0.020418 O\n0.760216 0.739798 0.479582 O\n0.780635 0.260215 0.520421 O\n0.760205 0.739785 0.020420 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.261592748084419,
"density_atomic": 0.08982701349819915,
"volume": 155.8551203562019,
"volume_molar": 6.7041533782270655,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.08033241,
"energy_per_atom": -7.5771666007142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.56033241,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.903000Z",
"spacegroup": 227
},
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6824565987563904,
"density_atomic": 0.04704159816979466,
"volume": 956.6001528599093,
"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.05284494,
"energy_per_atom": -4.1345076653333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.14884494,
"band_gap": 2.1322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.042000Z",
"spacegroup": 1
},
{
"id": "mp-777553",
"created_at": "2022-09-04T14:48:00.416437Z",
"structure_string": "Li6 Fe6 F24\n1.0\n3.884485 -6.728125 0.000000\n3.884485 6.728125 0.000000\n0.000000 0.000000 7.917478\nLi Fe F\n6 6 24\ndirect\n0.954753 0.800949 0.055369 Li\n0.996308 0.347227 0.999587 Li\n0.350919 0.003692 0.666254 Li\n0.199051 0.153804 0.388702 Li\n0.652773 0.649081 0.332920 Li\n0.846196 0.045247 0.722036 Li\n0.129511 0.662162 0.381390 Fe\n0.337838 0.467350 0.714723 Fe\n0.532650 0.870489 0.048057 Fe\n0.407398 0.241536 0.064380 Fe\n0.834138 0.592602 0.731047 Fe\n0.758464 0.165862 0.397713 Fe\n0.274309 0.707359 0.157926 F\n0.377444 0.016526 0.925459 F\n0.100454 0.732430 0.631665 F\n0.983474 0.360918 0.258792 F\n0.267570 0.368024 0.964999 F\n0.311212 0.231495 0.616090 F\n0.433051 0.725691 0.824592 F\n0.292641 0.566949 0.491259 F\n0.631976 0.899546 0.298332 F\n0.145498 0.059425 0.149742 F\n0.447597 0.382271 0.271810 F\n0.292805 0.945174 0.405219 F\n0.639082 0.622556 0.592126 F\n0.574107 0.406121 0.850596 F\n0.652369 0.707195 0.071885 F\n0.913926 0.854502 0.816409 F\n0.920283 0.688788 0.282757 F\n0.832014 0.425893 0.517263 F\n0.617729 0.065326 0.605144 F\n0.934674 0.552403 0.938477 F\n0.593879 0.167986 0.183929 F\n0.054826 0.347631 0.738552 F\n0.940575 0.086074 0.483075 F\n0.768505 0.079717 0.949424 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.34103986858769,
"density_atomic": 0.08698775839368861,
"volume": 413.8513356910687,
"volume_molar": 6.922974992348966,
"formula_full": "Li6 Fe6 F24",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -207.05963425,
"energy_per_atom": -5.751656506944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.43563425,
"band_gap": 3.3558,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:28.739000Z",
"spacegroup": 144
}
]
}