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{
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{
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"spacegroup": 121
},
{
"id": "mp-1221114",
"created_at": "2022-09-04T14:39:36.914918Z",
"structure_string": "Na2 Ce2 Ti2 Nb2 O12 F2\n1.0\n-3.625022 3.805975 5.183926\n3.625022 -3.805975 5.183926\n3.625022 3.805975 -5.183926\nNa Ce Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.921619 0.171619 0.750000 O\n0.315965 0.565965 0.750000 O\n0.936853 0.583675 0.765743 O\n0.317932 0.171110 0.734257 O\n0.936853 0.171110 0.353178 O\n0.317932 0.583675 0.146822 O\n0.078381 0.828381 0.250000 O\n0.684035 0.434035 0.250000 O\n0.063147 0.416325 0.234257 O\n0.682068 0.828890 0.265743 O\n0.063147 0.828890 0.646822 O\n0.682068 0.416325 0.853178 O\n0.620345 0.870345 0.750000 F\n0.379655 0.129655 0.250000 F\n",
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{
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"structure_string": "Sn4 H40 C12 S4 N12 Cl8\n1.0\n13.848957 0.000000 0.000000\n0.000000 6.367963 0.000000\n-4.545663 0.000000 13.024714\nSn H C S N Cl\n4 40 12 4 12 8\ndirect\n0.179461 0.346412 0.045748 Sn\n0.820539 0.346412 0.454252 Sn\n0.820539 0.653588 0.954252 Sn\n0.179461 0.653588 0.545748 Sn\n0.468797 0.031640 0.124349 H\n0.531203 0.031640 0.375651 H\n0.531203 0.968360 0.875651 H\n0.468797 0.968360 0.624349 H\n0.305622 0.932549 0.091151 H\n0.694378 0.932549 0.408849 H\n0.694378 0.067451 0.908849 H\n0.305622 0.067451 0.591151 H\n0.584409 0.264963 0.143984 H\n0.415591 0.264963 0.356016 H\n0.415591 0.735037 0.856016 H\n0.584409 0.735037 0.643984 H\n0.561559 0.544205 0.137278 H\n0.438441 0.544205 0.362722 H\n0.438441 0.455795 0.862722 H\n0.561559 0.455795 0.637278 H\n0.158519 0.106449 0.200090 H\n0.841481 0.106449 0.299910 H\n0.841481 0.893551 0.799910 H\n0.158519 0.893551 0.700090 H\n0.208310 0.359899 0.248708 H\n0.791690 0.359899 0.251292 H\n0.791690 0.640101 0.751292 H\n0.208310 0.640101 0.748708 H\n0.074513 0.330517 0.178396 H\n0.925487 0.330517 0.321604 H\n0.925487 0.669483 0.821604 H\n0.074513 0.669483 0.678396 H\n0.062708 0.114987 0.886641 H\n0.937292 0.114987 0.613359 H\n0.937292 0.885013 0.113359 H\n0.062708 0.885013 0.386641 H\n0.075916 0.377406 0.844603 H\n0.924084 0.377406 0.655397 H\n0.924084 0.622594 0.155397 H\n0.075916 0.622594 0.344603 H\n0.178815 0.191170 0.863589 H\n0.821185 0.191170 0.636411 H\n0.821185 0.808830 0.136411 H\n0.178815 0.808830 0.363589 H\n0.435655 0.351988 0.105757 C\n0.564345 0.351988 0.394243 C\n0.564345 0.648012 0.894243 C\n0.435655 0.648012 0.605757 C\n0.151463 0.275835 0.186391 C\n0.848537 0.275835 0.313609 C\n0.848537 0.724165 0.813609 C\n0.151463 0.724165 0.686391 C\n0.116139 0.243366 0.889731 C\n0.883861 0.243366 0.610269 C\n0.883861 0.756634 0.110269 C\n0.116139 0.756634 0.389731 C\n0.345595 0.546684 0.074402 S\n0.654405 0.546684 0.425598 S\n0.654405 0.453316 0.925598 S\n0.345595 0.453316 0.574402 S\n0.311541 0.092176 0.083506 N\n0.688459 0.092176 0.416494 N\n0.688459 0.907824 0.916494 N\n0.311541 0.907824 0.583506 N\n0.408061 0.145825 0.106352 N\n0.591939 0.145825 0.393648 N\n0.591939 0.854175 0.893648 N\n0.408061 0.854175 0.606352 N\n0.535165 0.390721 0.131105 N\n0.464835 0.390721 0.368895 N\n0.464835 0.609279 0.868895 N\n0.535165 0.609279 0.631105 N\n0.111317 0.716365 0.023475 Cl\n0.888683 0.716365 0.476525 Cl\n0.888683 0.283635 0.976525 Cl\n0.111317 0.283635 0.523475 Cl\n0.398200 0.109407 0.844219 Cl\n0.601800 0.109407 0.655781 Cl\n0.601800 0.890593 0.155781 Cl\n0.398200 0.890593 0.344219 Cl\n",
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},
{
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{
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"id": "mp-772536",
"created_at": "2022-09-04T14:40:56.222266Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.616308 0.000000 0.000000\n0.000000 8.983145 0.000000\n0.000000 0.184552 10.384928\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.249688 0.083014 0.880921 Na\n0.252252 0.082712 0.379556 Na\n0.000779 0.260805 0.624178 Na\n0.498973 0.260511 0.624431 Na\n0.001699 0.260141 0.124622 Na\n0.501699 0.739859 0.875378 Na\n0.500779 0.739195 0.375822 Na\n0.998973 0.739489 0.375569 Na\n0.752252 0.917288 0.620444 Na\n0.749688 0.916986 0.119079 Na\n0.496212 0.268886 0.123111 Li\n0.996212 0.731114 0.876889 Li\n0.747917 0.355380 0.893530 Fe\n0.749752 0.355432 0.391417 Fe\n0.249752 0.644568 0.608583 Fe\n0.247917 0.644620 0.106470 Fe\n0.246102 0.415768 0.851055 P\n0.252659 0.412022 0.348952 P\n0.752659 0.587978 0.651048 P\n0.746102 0.584232 0.148945 P\n0.754585 0.056524 0.866795 C\n0.747860 0.060559 0.364687 C\n0.247860 0.939441 0.635313 C\n0.254585 0.943476 0.133205 C\n0.249747 0.082626 0.643089 O\n0.266338 0.087397 0.139796 O\n0.748738 0.121317 0.978523 O\n0.750125 0.123317 0.477426 O\n0.747943 0.139444 0.762535 O\n0.744162 0.144845 0.260972 O\n0.059863 0.319049 0.891282 O\n0.434555 0.324445 0.897270 O\n0.062725 0.318391 0.388211 O\n0.438157 0.317985 0.394280 O\n0.251821 0.432650 0.701381 O\n0.749894 0.433629 0.588155 O\n0.260822 0.429164 0.198652 O\n0.736632 0.427413 0.089176 O\n0.236632 0.572587 0.910824 O\n0.760822 0.570836 0.801348 O\n0.249894 0.566371 0.411845 O\n0.751821 0.567350 0.298619 O\n0.562725 0.681609 0.611789 O\n0.938157 0.682015 0.605720 O\n0.559863 0.680951 0.108718 O\n0.934555 0.675555 0.102730 O\n0.244162 0.855155 0.739028 O\n0.247943 0.860556 0.237465 O\n0.250125 0.876683 0.522574 O\n0.248738 0.878683 0.021477 O\n0.766338 0.912603 0.860204 O\n0.749747 0.917374 0.356911 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9245785156980313,
"density_atomic": 0.08424724927728887,
"volume": 617.2308347878369,
"volume_molar": 7.148174939432037,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80846825,
"energy_per_atom": -7.054009004807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.54846825,
"band_gap": 3.6025,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.999943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.576000Z",
"spacegroup": 4
}
]
}