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{
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{
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{
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"structure_string": "Mg12 Al2 Ni2\n1.0\n4.859032 0.000000 0.000000\n0.000000 6.040872 0.000000\n0.000000 0.000000 10.467790\nMg Al Ni\n12 2 2\ndirect\n0.000000 0.249994 0.416150 Mg\n0.000000 0.750006 0.416150 Mg\n0.500000 0.741938 0.087732 Mg\n0.500000 0.258062 0.087732 Mg\n0.500000 0.000000 0.331101 Mg\n0.500000 0.500000 0.325686 Mg\n0.000000 0.749994 0.916150 Mg\n0.000000 0.250006 0.916150 Mg\n0.500000 0.241938 0.587732 Mg\n0.500000 0.758062 0.587732 Mg\n0.500000 0.500000 0.831101 Mg\n0.500000 0.000000 0.825686 Mg\n0.000000 0.000000 0.168360 Al\n0.000000 0.500000 0.668360 Al\n0.000000 0.500000 0.167084 Ni\n0.000000 0.000000 0.667084 Ni\n",
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{
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{
"id": "mp-1039198",
"created_at": "2022-09-04T14:46:20.620381Z",
"structure_string": "Mg3 Bi1\n1.0\n-1.643863 2.871973 5.328418\n1.643863 -2.871973 5.328418\n1.643863 2.871973 -5.328418\nMg Bi\n3 1\ndirect\n0.166657 0.500000 0.666657 Mg\n0.247025 0.247963 0.999062 Mg\n0.751099 0.752037 0.999062 Mg\n0.668554 0.000000 0.668554 Bi\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.181437 0.000000 -2.536657\n0.010691 8.505797 0.021837\n-0.015581 -0.047917 6.528367\nLi Mn Co O\n9 2 5 16\ndirect\n0.622835 0.260524 0.748060 Li\n0.374775 0.739476 0.251940 Li\n0.125225 0.260524 0.748060 Li\n0.500112 0.501239 0.000224 Li\n0.250000 0.000000 0.500000 Li\n0.999888 0.498761 0.999776 Li\n0.877165 0.739476 0.251940 Li\n0.750000 0.000000 0.500000 Li\n0.250000 0.500000 0.500000 Li\n0.000432 0.002434 0.000863 Mn\n0.499568 0.997566 0.999137 Mn\n0.750000 0.500000 0.500000 Co\n0.618379 0.738337 0.744399 Co\n0.373980 0.261663 0.255601 Co\n0.126020 0.738337 0.744399 Co\n0.881621 0.261663 0.255601 Co\n0.637699 0.999225 0.771493 O\n0.402454 0.492620 0.268235 O\n0.133794 0.999225 0.771493 O\n0.511655 0.243638 0.023310 O\n0.261563 0.758044 0.523125 O\n0.005324 0.245357 0.010648 O\n0.865781 0.492620 0.268235 O\n0.752313 0.728835 0.504626 O\n0.634219 0.507380 0.731765 O\n0.366206 0.000775 0.228507 O\n0.097546 0.507380 0.731765 O\n0.494676 0.754643 0.989352 O\n0.238437 0.241956 0.476875 O\n0.988345 0.756362 0.976690 O\n0.862301 0.000775 0.228507 O\n0.747687 0.271165 0.495374 O\n",
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"id": "mp-560320",
"created_at": "2022-09-04T14:46:17.570062Z",
"structure_string": "K2 Ba4 P10 O30\n1.0\n7.440700 0.000000 0.000000\n0.000000 8.791049 0.000000\n0.000000 8.670925 10.961497\nK Ba P O\n2 4 10 30\ndirect\n0.644008 0.936670 0.120423 K\n0.355992 0.936670 0.620423 K\n0.836062 0.754341 0.498541 Ba\n0.128570 0.341948 0.910761 Ba\n0.163938 0.754341 0.998541 Ba\n0.871430 0.341948 0.410761 Ba\n0.341399 0.551382 0.602790 P\n0.156131 0.172214 0.241038 P\n0.652104 0.519566 0.902162 P\n0.101472 0.841497 0.228630 P\n0.450225 0.131691 0.805249 P\n0.549775 0.131691 0.305249 P\n0.658601 0.551382 0.102790 P\n0.347896 0.519566 0.402162 P\n0.843869 0.172214 0.741038 P\n0.898528 0.841497 0.728630 P\n0.942844 0.939421 0.597015 O\n0.198689 0.996988 0.235563 O\n0.826433 0.576098 0.152845 O\n0.387244 0.325357 0.674739 O\n0.289128 0.607527 0.472039 O\n0.612756 0.325357 0.174739 O\n0.048444 0.735527 0.820142 O\n0.731708 0.697611 0.764910 O\n0.663714 0.165550 0.807410 O\n0.336286 0.165550 0.307410 O\n0.268292 0.697611 0.264910 O\n0.624756 0.120113 0.409762 O\n0.173567 0.576098 0.652845 O\n0.589605 0.967874 0.302374 O\n0.452642 0.518699 0.890730 O\n0.236979 0.342651 0.450373 O\n0.951556 0.735527 0.320142 O\n0.494833 0.659750 0.092491 O\n0.148554 0.356198 0.111460 O\n0.801311 0.996988 0.735563 O\n0.505167 0.659750 0.592491 O\n0.375244 0.120113 0.909762 O\n0.763021 0.342651 0.950373 O\n0.995026 0.118505 0.827663 O\n0.057156 0.939421 0.097015 O\n0.547358 0.518699 0.390730 O\n0.710872 0.607527 0.972039 O\n0.410395 0.967874 0.802374 O\n0.004974 0.118505 0.327663 O\n0.851446 0.356198 0.611460 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"K",
"Ba",
"P",
"O"
],
"chemical_system": "Ba-K-O-P",
"density": 3.2821868292995213,
"density_atomic": 0.06415543690754597,
"volume": 717.0086000082945,
"volume_molar": 9.386797207348883,
"formula_full": "K2 Ba4 P10 O30",
"formula_reduced": "KBa2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -346.70947862,
"energy_per_atom": -7.537162578695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.09947862,
"band_gap": 5.4035,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.617000Z",
"spacegroup": 7
}
]
}