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{
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{
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{
"id": "mp-1233369",
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"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.203422 -0.089619 -0.031371\n3.023141 5.199767 -0.010908\n9.146347 5.124801 14.783637\nMg V Zn O\n1 12 6 24\ndirect\n0.499274 0.004448 0.665543 Mg\n0.002232 0.497806 0.166982 V\n0.498621 0.498137 0.166774 V\n0.012070 0.489090 0.503842 V\n0.499182 0.002544 0.166522 V\n0.504500 0.500384 0.331944 V\n0.527905 0.493880 0.493407 V\n0.992407 0.503483 0.831721 V\n0.527998 0.000396 0.493184 V\n0.469809 0.001227 0.838762 V\n0.512402 0.503592 0.661790 V\n0.469936 0.513864 0.839248 V\n0.857952 0.879131 0.959095 V\n0.108376 0.126451 0.046718 Zn\n0.138385 0.120445 0.374255 Zn\n0.488688 0.500643 0.002565 Zn\n0.028291 0.146436 0.725910 Zn\n0.887823 0.872642 0.288803 Zn\n0.969498 0.834961 0.617988 Zn\n0.249094 0.248630 0.093457 O\n0.259682 0.258599 0.241209 O\n0.249884 0.721817 0.093095 O\n0.713011 0.254461 0.091539 O\n0.288865 0.734032 0.248501 O\n0.269396 0.256766 0.422110 O\n0.741601 0.281327 0.245009 O\n0.740802 0.742087 0.090836 O\n0.268343 0.709156 0.424206 O\n0.284493 0.240342 0.578515 O\n0.741058 0.737862 0.246483 O\n0.734048 0.260788 0.414733 O\n0.329707 0.739383 0.565707 O\n0.247961 0.265724 0.745539 O\n0.756585 0.248662 0.579823 O\n0.766630 0.730652 0.425138 O\n0.226852 0.284886 0.908296 O\n0.254403 0.754999 0.746254 O\n0.756758 0.756277 0.579833 O\n0.669523 0.278499 0.761970 O\n0.241883 0.743992 0.919316 O\n0.730720 0.750157 0.752023 O\n0.738196 0.276322 0.910184 O\n0.745149 0.745439 0.909023 O\n",
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{
"id": "mp-1187270",
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"structure_string": "Tb2 Zn1 Ir1\n1.0\n0.000000 3.499204 3.499204\n3.499204 0.000000 3.499204\n3.499204 3.499204 0.000000\nTb Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1217905",
"created_at": "2022-09-04T14:46:39.779573Z",
"structure_string": "Ta1 Nb1 V1\n1.0\n0.000000 2.335599 6.645672\n1.621114 0.000000 6.645672\n1.621114 2.335599 0.000000\nTa Nb V\n1 1 1\ndirect\n0.325526 0.325526 0.674474 Ta\n0.007668 0.007668 0.992332 Nb\n0.666805 0.666805 0.333195 V\n",
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{
"id": "mp-861478",
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"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n6.230681 0.000000 0.000000\n0.000000 4.790349 0.000000\n0.000000 0.002199 10.666671\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.248537 0.999997 0.002086 Li\n0.751463 0.999997 0.002086 Li\n0.746947 0.500903 0.500668 Li\n0.253053 0.500903 0.500668 Li\n0.000000 0.028172 0.280599 Mn\n0.000000 0.476155 0.780599 Mn\n0.500000 0.528479 0.218581 Mn\n0.500000 0.972167 0.723096 Nb\n0.500000 0.090808 0.405172 P\n0.500000 0.411601 0.910757 P\n0.000000 0.590160 0.092105 P\n0.000000 0.906839 0.589087 P\n0.500000 0.214768 0.540333 O\n0.300575 0.222916 0.336744 O\n0.699425 0.222916 0.336744 O\n0.000000 0.227513 0.597063 O\n0.000000 0.269172 0.096423 O\n0.297797 0.282949 0.842071 O\n0.702203 0.282949 0.842071 O\n0.500000 0.285852 0.044969 O\n0.000000 0.711298 0.956216 O\n0.800715 0.722332 0.160523 O\n0.199285 0.722332 0.160523 O\n0.500000 0.732743 0.911508 O\n0.500000 0.770023 0.401365 O\n0.803861 0.767425 0.657452 O\n0.196139 0.767425 0.657452 O\n0.000000 0.791206 0.453038 O\n",
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{
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"structure_string": "Zn2 W4 O8\n1.0\n0.000000 4.528132 4.528132\n4.528132 0.000000 4.528132\n4.528132 4.528132 0.000000\nZn W O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.353479 0.882174 0.882174 O\n0.882174 0.353479 0.882174 O\n0.882174 0.882174 0.353479 O\n0.367826 0.367826 0.367826 O\n0.367826 0.367826 0.896521 O\n0.367826 0.896521 0.367826 O\n0.882174 0.882174 0.882174 O\n0.896521 0.367826 0.367826 O\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -260.97364463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0009876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.700000Z",
"spacegroup": 146
},
{
"id": "mp-557877",
"created_at": "2022-09-04T14:46:34.637604Z",
"structure_string": "C8 Se4 S8 O28 F24\n1.0\n5.316402 0.000000 0.000000\n0.000000 13.015917 0.000000\n0.000000 11.186807 16.389440\nC Se S O F\n8 4 8 28 24\ndirect\n0.759754 0.656312 0.117057 C\n0.376356 0.335734 0.629527 C\n0.876356 0.664266 0.870473 C\n0.740246 0.656312 0.617057 C\n0.623644 0.664266 0.370473 C\n0.240246 0.343688 0.882943 C\n0.123644 0.335734 0.129527 C\n0.259754 0.343688 0.382943 C\n0.837479 0.964202 0.890279 Se\n0.662521 0.964202 0.390279 Se\n0.162521 0.035798 0.109721 Se\n0.337479 0.035798 0.609721 Se\n0.756191 0.826710 0.307425 S\n0.243809 0.173290 0.692575 S\n0.750796 0.824526 0.581111 S\n0.249204 0.175474 0.418889 S\n0.743809 0.826710 0.807425 S\n0.256191 0.173290 0.192575 S\n0.250796 0.175474 0.918889 S\n0.749204 0.824526 0.081111 S\n0.051575 0.090581 0.238671 O\n0.025272 0.179876 0.732790 O\n0.974728 0.820124 0.267210 O\n0.340354 0.158483 0.122767 O\n0.143008 0.113206 0.507493 O\n0.060538 0.166209 0.371061 O\n0.006206 0.860572 0.080818 O\n0.659646 0.841517 0.877233 O\n0.356992 0.113206 0.007493 O\n0.948425 0.909419 0.761329 O\n0.525272 0.820124 0.767210 O\n0.384125 0.907776 0.415182 O\n0.115875 0.907776 0.915182 O\n0.506206 0.139428 0.419182 O\n0.615875 0.092224 0.584818 O\n0.856992 0.886794 0.492507 O\n0.560538 0.833791 0.128939 O\n0.643008 0.886794 0.992507 O\n0.448425 0.090581 0.738671 O\n0.493794 0.860572 0.580818 O\n0.840354 0.841517 0.377233 O\n0.993794 0.139428 0.919182 O\n0.439462 0.166209 0.871061 O\n0.159646 0.158483 0.622767 O\n0.474728 0.179876 0.232790 O\n0.884125 0.092224 0.084818 O\n0.551575 0.909419 0.261329 O\n0.939462 0.833791 0.628939 O\n0.353722 0.410648 0.306634 F\n0.026363 0.383768 0.382830 F\n0.146278 0.410648 0.806634 F\n0.908803 0.643155 0.067429 F\n0.047046 0.366853 0.180516 F\n0.952954 0.633147 0.819484 F\n0.801639 0.583561 0.421071 F\n0.408803 0.356845 0.432571 F\n0.473637 0.383768 0.882830 F\n0.573492 0.339895 0.585509 F\n0.301639 0.416439 0.078929 F\n0.452954 0.366853 0.680516 F\n0.926508 0.339895 0.085509 F\n0.526363 0.616232 0.117170 F\n0.426508 0.660105 0.414491 F\n0.973637 0.616232 0.617170 F\n0.698361 0.583561 0.921071 F\n0.198361 0.416439 0.578929 F\n0.591197 0.643155 0.567429 F\n0.646278 0.589352 0.693366 F\n0.091197 0.356845 0.932571 F\n0.073492 0.660105 0.914491 F\n0.853722 0.589352 0.193366 F\n0.547046 0.633147 0.319484 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"C",
"Se",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S-Se",
"density": 2.3022517108441303,
"density_atomic": 0.06348568333023827,
"volume": 1134.1139643322758,
"volume_molar": 9.485824904292478,
"formula_full": "C8 Se4 S8 O28 F24",
"formula_reduced": "C2SeS2O7F6",
"formula_anonymous": "AB2C2D6E7",
"energy": -422.65430144,
"energy_per_atom": -5.870198631111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.33030144,
"band_gap": 3.6038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.272000Z",
"spacegroup": 14
}
]
}