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{
"id": "mp-774165",
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{
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"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.643176 0.000000 0.000000\n-0.053159 8.649343 0.000000\n-0.024382 -0.335851 10.012355\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.245298 0.913891 0.376124 Na\n0.500077 0.248178 0.375610 Na\n0.248566 0.920531 0.871630 Li\n0.025692 0.732882 0.616173 Li\n0.473810 0.733119 0.615759 Li\n0.025410 0.732054 0.110972 Li\n0.475236 0.734278 0.111632 Li\n0.523437 0.262842 0.883036 Li\n0.974288 0.264600 0.883945 Li\n0.972946 0.272153 0.388376 Li\n0.756172 0.083026 0.630949 Li\n0.762835 0.087657 0.125356 Li\n0.750997 0.650111 0.885707 Mn\n0.747253 0.643038 0.389277 Mn\n0.245254 0.354155 0.618965 Mn\n0.248742 0.351675 0.108910 Mn\n0.250859 0.595072 0.854771 P\n0.242836 0.585567 0.357172 P\n0.748919 0.409232 0.651255 P\n0.754370 0.409294 0.142446 P\n0.750319 0.962538 0.864276 C\n0.759259 0.956199 0.361486 C\n0.249460 0.047747 0.641866 C\n0.250452 0.038698 0.127231 C\n0.251191 0.898004 0.656732 O\n0.249894 0.890493 0.145576 O\n0.752743 0.919991 0.986504 O\n0.750250 0.920122 0.486161 O\n0.751023 0.859638 0.765822 O\n0.744358 0.848664 0.267650 O\n0.067317 0.689059 0.907437 O\n0.435723 0.689739 0.907288 O\n0.062468 0.683593 0.409863 O\n0.432173 0.672061 0.413492 O\n0.249202 0.588917 0.698083 O\n0.752068 0.578888 0.602913 O\n0.247427 0.582303 0.200509 O\n0.750952 0.578438 0.094594 O\n0.251837 0.424638 0.899914 O\n0.756258 0.418057 0.807564 O\n0.229577 0.416389 0.402697 O\n0.767236 0.417815 0.298342 O\n0.560247 0.316608 0.604690 O\n0.928619 0.311607 0.596538 O\n0.565876 0.313178 0.096897 O\n0.933659 0.312904 0.085327 O\n0.244103 0.139334 0.747077 O\n0.251332 0.135409 0.229972 O\n0.252421 0.106382 0.524873 O\n0.249581 0.091588 0.008122 O\n0.747519 0.108576 0.835087 O\n0.782459 0.099070 0.327351 O\n",
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
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},
{
"id": "mp-1178080",
"created_at": "2022-09-04T14:43:39.984157Z",
"structure_string": "Li12 Mn3 Ni1 P4 C4 O28\n1.0\n6.581806 0.000000 0.000000\n0.000000 8.515234 0.000000\n0.000000 0.781857 9.960436\nLi Mn Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907765 0.619438 Li\n0.000000 0.903972 0.118860 Li\n0.224165 0.726933 0.876896 Li\n0.775835 0.726933 0.876896 Li\n0.224171 0.725637 0.376250 Li\n0.775829 0.725637 0.376250 Li\n0.724742 0.272901 0.621881 Li\n0.275258 0.272901 0.621881 Li\n0.725138 0.273752 0.124619 Li\n0.274862 0.273752 0.124619 Li\n0.500000 0.093393 0.880376 Li\n0.500000 0.093015 0.379884 Li\n0.500000 0.659704 0.611228 Mn\n0.500000 0.659508 0.111572 Mn\n0.000000 0.339819 0.888868 Mn\n0.000000 0.333164 0.396574 Ni\n0.000000 0.590107 0.636275 P\n0.000000 0.586377 0.141863 P\n0.500000 0.409093 0.860552 P\n0.500000 0.409678 0.359914 P\n0.500000 0.967359 0.648700 C\n0.500000 0.967163 0.148719 C\n0.000000 0.032695 0.851621 C\n0.000000 0.039386 0.351577 C\n0.500000 0.930024 0.525780 O\n0.000000 0.886207 0.821967 O\n0.500000 0.929476 0.025814 O\n0.500000 0.855790 0.746155 O\n0.000000 0.893354 0.321576 O\n0.500000 0.855805 0.246282 O\n0.184015 0.691026 0.583687 O\n0.815985 0.691026 0.583687 O\n0.183213 0.689084 0.088869 O\n0.816787 0.689084 0.088869 O\n0.500000 0.579696 0.905309 O\n0.000000 0.574795 0.793324 O\n0.500000 0.580117 0.404861 O\n0.000000 0.566500 0.299304 O\n0.500000 0.422617 0.703350 O\n0.000000 0.420676 0.588630 O\n0.500000 0.422570 0.202859 O\n0.000000 0.419677 0.091172 O\n0.316085 0.309494 0.914789 O\n0.683915 0.309494 0.914789 O\n0.686446 0.310969 0.413690 O\n0.313554 0.310969 0.413690 O\n0.000000 0.143945 0.754071 O\n0.500000 0.113390 0.678011 O\n0.000000 0.153733 0.256890 O\n0.000000 0.069486 0.974475 O\n0.500000 0.113188 0.177944 O\n0.000000 0.077163 0.474842 O\n",
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"formula_full": "Li12 Mn3 Ni1 P4 C4 O28",
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{
"id": "mp-766585",
"created_at": "2022-09-04T14:47:11.034538Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.508705 0.000000 0.000000\n0.000000 8.643098 0.000000\n0.000000 0.335936 9.711906\nLi V P C O\n12 4 4 4 28\ndirect\n0.749710 0.888096 0.616144 Li\n0.750290 0.888096 0.116144 Li\n0.979601 0.707188 0.880090 Li\n0.520399 0.707188 0.380090 Li\n0.254967 0.628131 0.614459 Li\n0.245033 0.628131 0.114459 Li\n0.754967 0.371869 0.885541 Li\n0.745033 0.371869 0.385541 Li\n0.479601 0.292812 0.619910 Li\n0.020399 0.292812 0.119910 Li\n0.249710 0.111904 0.883856 Li\n0.250290 0.111904 0.383856 Li\n0.481180 0.751754 0.885931 V\n0.018820 0.751754 0.385931 V\n0.981180 0.248246 0.614069 V\n0.518820 0.248246 0.114069 V\n0.742770 0.590920 0.641287 P\n0.757230 0.590920 0.141287 P\n0.242770 0.409080 0.858713 P\n0.257230 0.409080 0.358713 P\n0.238218 0.946663 0.633870 C\n0.261782 0.946663 0.133870 C\n0.738218 0.053337 0.866130 C\n0.761782 0.053337 0.366130 C\n0.212017 0.924415 0.502856 O\n0.731628 0.910086 0.823355 O\n0.287983 0.924415 0.002856 O\n0.268546 0.834338 0.720764 O\n0.768372 0.910086 0.323355 O\n0.231454 0.834338 0.220764 O\n0.940352 0.680792 0.594478 O\n0.562496 0.685350 0.579414 O\n0.937504 0.685350 0.079414 O\n0.559648 0.680792 0.094478 O\n0.243199 0.579591 0.904018 O\n0.729680 0.591584 0.802279 O\n0.256801 0.579591 0.404018 O\n0.770320 0.591584 0.302279 O\n0.229680 0.408416 0.697721 O\n0.743199 0.420409 0.595982 O\n0.270320 0.408416 0.197721 O\n0.756801 0.420409 0.095982 O\n0.062496 0.314650 0.920586 O\n0.440352 0.319208 0.905522 O\n0.437504 0.314650 0.420586 O\n0.059648 0.319208 0.405522 O\n0.768546 0.165662 0.779236 O\n0.231628 0.089914 0.676645 O\n0.731454 0.165662 0.279236 O\n0.712017 0.075585 0.997144 O\n0.268372 0.089914 0.176645 O\n0.787983 0.075585 0.497144 O\n",
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{
"id": "mp-1198152",
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"structure_string": "Al13 Si5 Cl1 O38\n1.0\n0.000000 6.991392 6.991392\n6.991392 0.000000 6.991392\n6.991392 6.991392 0.000000\nAl Si Cl O\n13 5 1 38\ndirect\n0.767477 0.400715 0.064330 Al\n0.767477 0.767477 0.064330 Al\n0.400715 0.767477 0.064330 Al\n0.767477 0.064330 0.400715 Al\n0.400715 0.064330 0.767477 Al\n0.767477 0.064330 0.767477 Al\n0.064330 0.767477 0.767477 Al\n0.064330 0.400715 0.767477 Al\n0.064330 0.767477 0.400715 Al\n0.400715 0.767477 0.767477 Al\n0.767477 0.767477 0.400715 Al\n0.767477 0.400715 0.767477 Al\n0.750000 0.750000 0.750000 Al\n0.116313 0.116313 0.651060 Si\n0.116313 0.651060 0.116313 Si\n0.651060 0.116313 0.116313 Si\n0.116313 0.116313 0.116313 Si\n0.250000 0.250000 0.250000 Si\n0.500000 0.500000 0.500000 Cl\n0.825391 0.825391 0.523827 O\n0.825391 0.523827 0.825391 O\n0.523827 0.825391 0.825391 O\n0.825391 0.825391 0.825391 O\n0.183184 0.183184 0.450448 O\n0.183184 0.450448 0.183184 O\n0.450448 0.183184 0.183184 O\n0.183184 0.183184 0.183184 O\n0.280208 0.280208 0.719792 O\n0.719792 0.280208 0.719792 O\n0.280208 0.719792 0.719792 O\n0.719792 0.719792 0.280208 O\n0.280208 0.719792 0.280208 O\n0.719792 0.280208 0.280208 O\n0.555174 0.796174 0.093478 O\n0.555174 0.555174 0.093478 O\n0.796174 0.555174 0.093478 O\n0.555174 0.093478 0.796174 O\n0.796174 0.093478 0.555174 O\n0.555174 0.093478 0.555174 O\n0.093478 0.555174 0.555174 O\n0.093478 0.796174 0.555174 O\n0.093478 0.555174 0.796174 O\n0.796174 0.555174 0.555174 O\n0.555174 0.555174 0.796174 O\n0.555174 0.796174 0.555174 O\n0.002218 0.275804 0.719759 O\n0.002218 0.002218 0.719759 O\n0.275804 0.002218 0.719759 O\n0.002218 0.719759 0.275804 O\n0.275804 0.719759 0.002218 O\n0.002218 0.719759 0.002218 O\n0.719759 0.002218 0.002218 O\n0.719759 0.275804 0.002218 O\n0.719759 0.002218 0.275804 O\n0.275804 0.002218 0.002218 O\n0.002218 0.002218 0.275804 O\n0.002218 0.275804 0.002218 O\n",
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{
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"structure_string": "Cd2 P6 N2 O18\n1.0\n3.449212 -5.974210 0.000000\n3.449212 5.974210 0.000000\n0.000000 0.000000 10.621755\nCd P N O\n2 6 2 18\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.716931 0.111607 0.250000 P\n0.888393 0.605324 0.250000 P\n0.716931 0.605324 0.750000 P\n0.394676 0.283069 0.250000 P\n0.888393 0.283069 0.750000 P\n0.394676 0.111607 0.750000 P\n0.333333 0.666667 0.000000 N\n0.333333 0.666667 0.500000 N\n0.273781 0.262350 0.128715 O\n0.737650 0.011431 0.128715 O\n0.273781 0.262350 0.371285 O\n0.273781 0.011431 0.628715 O\n0.988569 0.726219 0.128715 O\n0.737650 0.011431 0.371285 O\n0.737650 0.726219 0.628715 O\n0.273781 0.011431 0.871285 O\n0.988569 0.726219 0.371285 O\n0.737650 0.726219 0.871285 O\n0.988569 0.262350 0.628715 O\n0.988569 0.262350 0.871285 O\n0.480454 0.103080 0.250000 O\n0.896920 0.377374 0.250000 O\n0.480454 0.377374 0.750000 O\n0.622626 0.519546 0.250000 O\n0.896920 0.519546 0.750000 O\n0.622626 0.103080 0.750000 O\n",
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{
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"volume_molar": 7.977616210388354,
"formula_full": "Rb4 B12 O20",
"formula_reduced": "RbB3O5",
"formula_anonymous": "AB3C5",
"energy": -284.03376571,
"energy_per_atom": -7.889826825277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.29376571,
"band_gap": 5.373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.408000Z",
"spacegroup": 19
}
]
}