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{
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{
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{
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{
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{
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"structure_string": "Li1 Mg30 B1 O31\n1.0\n8.403936 0.000000 0.000000\n0.000000 8.547713 0.000000\n0.000000 0.000000 8.611826\nLi Mg B O\n1 30 1 31\ndirect\n0.000000 0.013643 0.000000 Li\n0.000000 0.001705 0.500000 Mg\n0.500000 0.002435 0.500000 Mg\n0.000000 0.493460 0.000000 Mg\n0.500000 0.503898 0.000000 Mg\n0.000000 0.498451 0.500000 Mg\n0.500000 0.498060 0.500000 Mg\n0.255716 0.999848 0.253097 Mg\n0.744284 0.999848 0.253097 Mg\n0.255716 0.999848 0.746903 Mg\n0.744284 0.999848 0.746903 Mg\n0.249739 0.500322 0.249641 Mg\n0.750261 0.500322 0.249641 Mg\n0.249739 0.500322 0.750359 Mg\n0.750261 0.500322 0.750359 Mg\n0.243135 0.749365 0.000000 Mg\n0.756865 0.749365 0.000000 Mg\n0.248297 0.750182 0.500000 Mg\n0.751703 0.750182 0.500000 Mg\n0.261281 0.251635 0.000000 Mg\n0.738719 0.251635 0.000000 Mg\n0.250277 0.249761 0.500000 Mg\n0.749723 0.249761 0.500000 Mg\n0.000000 0.755250 0.249940 Mg\n0.500000 0.752076 0.261344 Mg\n0.000000 0.755250 0.750060 Mg\n0.500000 0.752076 0.738656 Mg\n0.000000 0.245388 0.245692 Mg\n0.500000 0.245371 0.243050 Mg\n0.000000 0.245388 0.754308 Mg\n0.500000 0.245371 0.756950 Mg\n0.500000 0.940932 0.000000 B\n0.500000 0.768158 0.000000 O\n0.000000 0.749829 0.500000 O\n0.500000 0.745972 0.500000 O\n0.000000 0.247545 0.000000 O\n0.500000 0.275416 0.000000 O\n0.000000 0.250283 0.500000 O\n0.500000 0.253499 0.500000 O\n0.250545 0.752096 0.248320 O\n0.749455 0.752096 0.248320 O\n0.250545 0.752096 0.751680 O\n0.749455 0.752096 0.751680 O\n0.250938 0.247725 0.246353 O\n0.749062 0.247725 0.246353 O\n0.250938 0.247725 0.753647 O\n0.749062 0.247725 0.753647 O\n0.337544 0.995562 0.000000 O\n0.662456 0.995562 0.000000 O\n0.246612 0.999978 0.500000 O\n0.753388 0.999978 0.500000 O\n0.249975 0.505841 0.000000 O\n0.750025 0.505841 0.000000 O\n0.249392 0.499922 0.500000 O\n0.750608 0.499922 0.500000 O\n0.000000 0.000672 0.246574 O\n0.500000 0.996213 0.268756 O\n0.000000 0.000672 0.753426 O\n0.500000 0.996213 0.731244 O\n0.000000 0.499416 0.249628 O\n0.500000 0.506743 0.249030 O\n0.000000 0.499416 0.750372 O\n0.500000 0.506743 0.750970 O\n",
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"elements": [
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{
"id": "mp-1235034",
"created_at": "2022-09-04T14:42:26.270726Z",
"structure_string": "K2 Li1 Nd4 Nb2 O12\n1.0\n5.785996 0.000000 0.000000\n-2.892998 6.153286 -1.640784\n0.000000 0.135832 8.859653\nK Li Nd Nb O\n2 1 4 2 12\ndirect\n0.120333 0.240668 0.480328 K\n0.879667 0.759332 0.519672 K\n0.500000 0.000000 0.500000 Li\n0.126871 0.253742 0.919994 Nd\n0.582277 0.164553 0.195761 Nd\n0.417723 0.835447 0.804239 Nd\n0.873129 0.746259 0.080006 Nd\n0.672901 0.345802 0.719243 Nb\n0.327099 0.654198 0.280757 Nb\n0.008084 0.538419 0.836662 O\n0.219034 0.900662 0.298702 O\n0.246707 0.000000 0.000000 O\n0.780966 0.099338 0.701298 O\n0.681629 0.900662 0.298702 O\n0.753293 0.000000 0.000000 O\n0.318371 0.099338 0.701298 O\n0.991916 0.461581 0.163338 O\n0.663423 0.326845 0.499396 O\n0.336577 0.673155 0.500604 O\n0.469664 0.461581 0.163338 O\n0.530336 0.538419 0.836662 O\n",
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{
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{
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{
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"structure_string": "Mg4 Bi2\n1.0\n2.893656 -5.011958 0.000000\n2.893656 5.011958 0.000000\n0.000000 0.000000 5.423158\nMg Bi\n4 2\ndirect\n0.669832 0.000000 0.000000 Mg\n0.000000 0.669832 0.000000 Mg\n0.330168 0.330168 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.500000 Bi\n",
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"energy_uncorrected": -14.27886173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.528000Z",
"spacegroup": 189
},
{
"id": "mp-1246549",
"created_at": "2022-09-04T14:42:26.362891Z",
"structure_string": "La1 Mg2 Ti3 S8\n1.0\n6.579210 0.184175 4.097335\n2.369692 6.148574 4.094193\n0.256460 0.176316 7.746537\nLa Mg Ti S\n1 2 3 8\ndirect\n0.500003 0.500017 0.499977 La\n0.871539 0.872538 0.871434 Mg\n0.128462 0.127464 0.128563 Mg\n0.500000 0.499999 0.999995 Ti\n0.999995 0.499994 0.500009 Ti\n0.500005 0.999992 0.500008 Ti\n0.741690 0.741356 0.742191 S\n0.239416 0.239644 0.728250 S\n0.238536 0.727816 0.239895 S\n0.727831 0.238684 0.239737 S\n0.761448 0.272187 0.760096 S\n0.272171 0.761311 0.760264 S\n0.258312 0.258631 0.257829 S\n0.760597 0.760362 0.271753 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ti",
"S"
],
"chemical_system": "La-Mg-S-Ti",
"density": 3.2452566443708877,
"density_atomic": 0.04656067253632631,
"volume": 300.68294200598797,
"volume_molar": 12.933964292078402,
"formula_full": "La1 Mg2 Ti3 S8",
"formula_reduced": "LaMg2Ti3S8",
"formula_anonymous": "AB2C3D8",
"energy": -88.79677825,
"energy_per_atom": -6.342627017857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.77277825,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0274003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.834000Z",
"spacegroup": 166
},
{
"id": "mp-759934",
"created_at": "2022-09-04T14:42:26.222389Z",
"structure_string": "K8 Li4 Mn4 P4 C4 O28\n1.0\n0.110373 7.111280 -5.347970\n0.108005 -7.110310 -5.346761\n-9.873932 -0.001217 -5.241930\nK Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.247314 0.764529 0.737016 K\n0.747473 0.264569 0.737071 K\n0.014601 0.997070 0.736860 K\n0.514625 0.497147 0.736892 K\n0.252584 0.735492 0.262919 K\n0.752599 0.235424 0.262910 K\n0.485460 0.503016 0.263013 K\n0.985299 0.002806 0.263135 K\n0.223154 0.473156 0.995256 Li\n0.723164 0.973123 0.995292 Li\n0.276824 0.026868 0.004752 Li\n0.776863 0.526854 0.004753 Li\n0.178630 0.428467 0.625520 Mn\n0.321710 0.071898 0.374353 Mn\n0.678427 0.928206 0.625643 Mn\n0.821515 0.570988 0.374666 Mn\n0.978136 0.728082 0.577181 P\n0.478041 0.227970 0.577322 P\n0.521900 0.771977 0.422706 P\n0.021859 0.271932 0.422754 P\n0.032201 0.282183 0.931807 C\n0.532248 0.782243 0.931863 C\n0.467799 0.217836 0.068089 C\n0.967742 0.717768 0.068166 C\n0.978316 0.728167 0.947648 O\n0.478418 0.228176 0.947590 O\n0.521607 0.771865 0.052360 O\n0.021631 0.271895 0.052328 O\n0.923799 0.173736 0.909327 O\n0.423836 0.673779 0.909298 O\n0.576182 0.326260 0.090661 O\n0.076179 0.826225 0.090680 O\n0.159997 0.409733 0.832381 O\n0.659993 0.909750 0.832383 O\n0.340003 0.090303 0.167545 O\n0.840014 0.590197 0.167620 O\n0.524479 0.774599 0.561331 O\n0.024595 0.274696 0.561312 O\n0.975346 0.725243 0.438659 O\n0.475535 0.225498 0.438647 O\n0.136254 0.886169 0.546950 O\n0.636139 0.385921 0.547332 O\n0.363750 0.613985 0.452786 O\n0.863712 0.113888 0.452943 O\n0.817935 0.747668 0.659324 O\n0.317821 0.247565 0.659367 O\n0.997495 0.567815 0.659532 O\n0.497274 0.067598 0.659589 O\n0.502620 0.932345 0.340394 O\n0.002500 0.432238 0.340429 O\n0.682080 0.752352 0.340632 O\n0.182078 0.252460 0.340577 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-K-Li-Mn-O-P",
"density": 2.581979126528729,
"density_atomic": 0.06850821755662953,
"volume": 759.033030701993,
"volume_molar": 8.790391831493853,
"formula_full": "K8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "K2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -372.4273988,
"energy_per_atom": -7.1620653615384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.5193988,
"band_gap": 3.2914,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.729000Z",
"spacegroup": 11
}
]
}