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{
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{
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.187859 0.000000 0.000000\n-2.025237 8.028279 0.000000\n-0.596451 -0.576539 8.420888\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.739827 0.496176 0.099342 Li\n0.249463 0.975929 0.095371 Li\n0.889512 0.851933 0.271866 Li\n0.591825 0.111250 0.274142 Li\n0.383273 0.363106 0.277777 Li\n0.408175 0.888750 0.725858 Li\n0.616727 0.636894 0.722223 Li\n0.110488 0.148067 0.728134 Li\n0.260173 0.503824 0.900658 Li\n0.750537 0.024071 0.904629 Li\n0.470051 0.724964 0.320519 Fe\n0.977335 0.232250 0.342607 Fe\n0.022665 0.767750 0.657393 Fe\n0.529949 0.275036 0.679481 Fe\n0.755887 0.517237 0.414251 P\n0.262054 0.015997 0.417802 P\n0.737946 0.984003 0.582198 P\n0.244113 0.482763 0.585749 P\n0.526693 0.780350 0.027352 C\n0.038650 0.263439 0.052588 C\n0.961350 0.736561 0.947412 C\n0.473307 0.219650 0.972648 C\n0.405412 0.657174 0.059161 O\n0.901191 0.154881 0.082928 O\n0.915395 0.710260 0.085802 O\n0.615258 0.877353 0.145622 O\n0.438238 0.189417 0.117049 O\n0.129176 0.346613 0.178536 O\n0.624045 0.556054 0.290083 O\n0.816663 0.377179 0.322185 O\n0.321456 0.891901 0.307643 O\n0.101051 0.045299 0.325080 O\n0.904380 0.679362 0.447456 O\n0.783729 0.053252 0.418265 O\n0.313988 0.532818 0.428851 O\n0.404081 0.179508 0.445452 O\n0.595919 0.820492 0.554548 O\n0.686012 0.467182 0.571149 O\n0.216271 0.946748 0.581735 O\n0.095620 0.320638 0.552544 O\n0.898949 0.954701 0.674920 O\n0.183337 0.622821 0.677815 O\n0.678544 0.108099 0.692357 O\n0.375955 0.443946 0.709917 O\n0.870824 0.653387 0.821464 O\n0.561762 0.810583 0.882951 O\n0.384742 0.122647 0.854378 O\n0.084605 0.289740 0.914198 O\n0.594588 0.342826 0.940839 O\n0.098809 0.845119 0.917072 O\n",
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{
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{
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.258975 0.000000 0.000000\n-2.087946 8.003293 0.000000\n-0.430016 -0.606739 8.395598\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.739707 0.495049 0.097695 Li\n0.236098 0.987335 0.098831 Li\n0.598975 0.123837 0.273083 Li\n0.382885 0.364995 0.276633 Li\n0.110354 0.644466 0.274067 Li\n0.402917 0.890624 0.729279 Li\n0.613821 0.637613 0.723012 Li\n0.107440 0.149096 0.723637 Li\n0.265347 0.508694 0.895581 Li\n0.746520 0.016242 0.914428 Li\n0.486534 0.733930 0.326214 Fe\n0.970535 0.217391 0.337715 Fe\n0.019917 0.768487 0.659256 Fe\n0.535082 0.276439 0.673449 Fe\n0.762803 0.510718 0.413548 P\n0.262122 0.012160 0.416314 P\n0.737841 0.985990 0.587787 P\n0.239262 0.485649 0.581410 P\n0.514906 0.781788 0.028656 C\n0.037720 0.273532 0.049892 C\n0.976597 0.719975 0.951503 C\n0.468700 0.224448 0.969730 C\n0.403544 0.651137 0.065652 O\n0.908801 0.153532 0.081546 O\n0.957081 0.664742 0.088361 O\n0.594354 0.891361 0.141628 O\n0.432367 0.195056 0.116102 O\n0.115657 0.367030 0.177113 O\n0.635845 0.561400 0.296643 O\n0.804975 0.361730 0.315542 O\n0.293565 0.865548 0.308963 O\n0.124590 0.067940 0.316863 O\n0.929489 0.653623 0.447866 O\n0.779158 0.057902 0.424052 O\n0.304377 0.545139 0.421149 O\n0.422312 0.158396 0.444031 O\n0.594929 0.822212 0.559026 O\n0.689331 0.466432 0.572438 O\n0.208305 0.955200 0.583796 O\n0.091267 0.323641 0.546486 O\n0.896635 0.951032 0.674348 O\n0.183832 0.625337 0.682003 O\n0.682836 0.106691 0.707093 O\n0.374073 0.444905 0.696092 O\n0.869558 0.656018 0.829200 O\n0.550741 0.804322 0.882156 O\n0.382143 0.126128 0.852162 O\n0.088125 0.298067 0.911864 O\n0.589080 0.349473 0.938861 O\n0.104958 0.839536 0.917247 O\n",
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{
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"id": "mp-1046817",
"created_at": "2022-09-04T14:48:06.996653Z",
"structure_string": "Ca8 Ni10 Te6 O36\n1.0\n4.467554 7.982934 0.000000\n-4.467554 7.982934 0.000000\n0.000000 0.659992 10.493594\nCa Ni Te O\n8 10 6 36\ndirect\n0.322714 0.039245 0.092300 Ca\n0.344529 0.661964 0.917504 Ca\n0.960755 0.677286 0.407700 Ca\n0.338036 0.655471 0.582496 Ca\n0.661964 0.344529 0.417504 Ca\n0.039245 0.322714 0.592300 Ca\n0.677286 0.960755 0.907700 Ca\n0.655471 0.338036 0.082496 Ca\n0.318770 0.995378 0.731798 Ni\n0.995378 0.318770 0.231798 Ni\n0.136731 0.521622 0.060542 Ni\n0.521622 0.136731 0.560542 Ni\n0.478378 0.863269 0.439458 Ni\n0.828868 0.171132 0.750000 Ni\n0.171132 0.828868 0.250000 Ni\n0.863269 0.478378 0.939458 Ni\n0.681230 0.004622 0.268202 Ni\n0.004622 0.681230 0.768202 Ni\n0.681883 0.661029 0.683602 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.661029 0.681883 0.183602 Te\n0.318117 0.338971 0.316398 Te\n0.338971 0.318117 0.816398 Te\n0.902664 0.611182 0.608404 O\n0.223396 0.963716 0.559954 O\n0.430613 0.789687 0.268445 O\n0.915927 0.953923 0.163797 O\n0.036284 0.776604 0.940046 O\n0.046077 0.084073 0.336203 O\n0.602394 0.608521 0.032677 O\n0.866070 0.226090 0.568129 O\n0.133930 0.773910 0.431871 O\n0.231170 0.288073 0.168902 O\n0.455340 0.735409 0.759023 O\n0.768830 0.711927 0.831098 O\n0.776604 0.036284 0.440046 O\n0.557029 0.900653 0.614421 O\n0.264591 0.544660 0.740977 O\n0.397606 0.391479 0.967323 O\n0.544660 0.264591 0.240977 O\n0.099347 0.442971 0.885579 O\n0.210313 0.569387 0.231555 O\n0.735409 0.455340 0.259023 O\n0.611182 0.902664 0.108404 O\n0.442971 0.099347 0.385579 O\n0.773910 0.133930 0.931871 O\n0.608521 0.602394 0.532677 O\n0.569387 0.210313 0.731555 O\n0.953923 0.915927 0.663797 O\n0.288073 0.231170 0.668902 O\n0.391479 0.397606 0.467323 O\n0.963716 0.223396 0.059954 O\n0.900653 0.557029 0.114421 O\n0.097336 0.388818 0.391596 O\n0.084073 0.046077 0.836203 O\n0.226090 0.866070 0.068129 O\n0.711927 0.768830 0.331098 O\n0.789687 0.430613 0.768445 O\n0.388818 0.097336 0.891596 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"Te",
"O"
],
"chemical_system": "Ca-Ni-O-Te",
"density": 4.989744286338223,
"density_atomic": 0.08016128090529004,
"volume": 748.4910336062313,
"volume_molar": 7.512530603291026,
"formula_full": "Ca8 Ni10 Te6 O36",
"formula_reduced": "Ca4Ni5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -387.45831982,
"energy_per_atom": -6.457638663666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.31631982,
"band_gap": 1.7952999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.416000Z",
"spacegroup": 15
}
]
}