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{
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"structure_string": "Ti10 Te6 O36\n1.0\n4.461794 7.390566 0.000000\n-4.461794 7.390566 0.000000\n0.000000 1.029842 10.470075\nTi Te O\n10 6 36\ndirect\n0.504876 0.809368 0.001319 Ti\n0.192303 0.114020 0.491934 Ti\n0.353691 0.344688 0.288288 Ti\n0.715229 0.971359 0.792434 Ti\n0.655312 0.646309 0.711712 Ti\n0.019618 0.980382 0.000000 Ti\n0.386206 0.613794 0.500000 Ti\n0.028641 0.284771 0.207566 Ti\n0.885980 0.807697 0.508066 Ti\n0.190632 0.495124 0.998681 Ti\n0.865923 0.454489 0.936203 Te\n0.191905 0.809079 0.252799 Te\n0.190921 0.808095 0.747201 Te\n0.864252 0.479217 0.454179 Te\n0.520783 0.135748 0.545821 Te\n0.545511 0.134077 0.063797 Te\n0.109587 0.440328 0.869938 O\n0.427824 0.750621 0.796235 O\n0.619505 0.566902 0.538043 O\n0.115525 0.743624 0.426486 O\n0.249379 0.572176 0.203765 O\n0.256376 0.884475 0.573514 O\n0.816114 0.392095 0.308976 O\n0.112838 0.020700 0.833058 O\n0.291180 0.590209 0.664546 O\n0.417393 0.100025 0.398830 O\n0.635308 0.574331 0.032809 O\n0.982210 0.490774 0.100951 O\n0.956262 0.861496 0.687976 O\n0.752135 0.713247 0.847749 O\n0.425669 0.364692 0.967191 O\n0.568333 0.254282 0.221428 O\n0.750100 0.040480 0.455166 O\n0.286753 0.247865 0.152251 O\n0.433098 0.380495 0.461957 O\n0.959520 0.249900 0.544834 O\n0.818170 0.707645 0.381693 O\n0.641247 0.890937 0.626300 O\n0.979300 0.887162 0.166942 O\n0.745718 0.431667 0.778572 O\n0.811159 0.025807 0.923927 O\n0.138618 0.727250 0.919646 O\n0.509226 0.017790 0.899049 O\n0.607905 0.183886 0.691024 O\n0.138504 0.043738 0.312024 O\n0.109063 0.358753 0.373700 O\n0.292355 0.181830 0.618307 O\n0.272750 0.861382 0.080354 O\n0.409791 0.708820 0.335454 O\n0.899975 0.582607 0.601170 O\n0.974193 0.188841 0.076073 O\n0.559672 0.890413 0.130062 O\n",
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{
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"structure_string": "Li12 Cr1 Fe3 P4 C4 O28\n1.0\n6.502413 0.000000 0.000000\n0.000000 8.555069 0.000000\n0.000000 0.823416 9.947246\nLi Cr Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.905015 0.620481 Li\n0.000000 0.906198 0.119601 Li\n0.225482 0.725432 0.876723 Li\n0.774518 0.725432 0.876723 Li\n0.224881 0.725704 0.376444 Li\n0.775119 0.725704 0.376444 Li\n0.725922 0.274288 0.624582 Li\n0.274078 0.274288 0.624582 Li\n0.725909 0.274111 0.122849 Li\n0.274091 0.274111 0.122849 Li\n0.500000 0.093645 0.880280 Li\n0.500000 0.092736 0.379744 Li\n0.000000 0.334800 0.392387 Cr\n0.500000 0.664989 0.607107 Fe\n0.500000 0.665364 0.106631 Fe\n0.000000 0.335146 0.893674 Fe\n0.000000 0.587527 0.641113 P\n0.000000 0.589737 0.140317 P\n0.500000 0.411935 0.859049 P\n0.500000 0.412581 0.358805 P\n0.500000 0.965606 0.648125 C\n0.500000 0.965622 0.148422 C\n0.000000 0.035502 0.851694 C\n0.000000 0.032240 0.353140 C\n0.500000 0.929054 0.524715 O\n0.000000 0.889775 0.821608 O\n0.500000 0.929206 0.024800 O\n0.500000 0.852593 0.744849 O\n0.000000 0.887679 0.320090 O\n0.500000 0.852638 0.244997 O\n0.186631 0.689030 0.587369 O\n0.813369 0.689030 0.587369 O\n0.187065 0.690158 0.085207 O\n0.812935 0.690158 0.085207 O\n0.500000 0.577938 0.909123 O\n0.000000 0.572873 0.798169 O\n0.500000 0.578458 0.409351 O\n0.000000 0.578932 0.296372 O\n0.500000 0.427490 0.702077 O\n0.000000 0.422007 0.591526 O\n0.500000 0.428267 0.201656 O\n0.000000 0.422615 0.092188 O\n0.313326 0.310505 0.912549 O\n0.686674 0.310505 0.912549 O\n0.686186 0.311339 0.412187 O\n0.313814 0.311339 0.412187 O\n0.000000 0.147965 0.755508 O\n0.500000 0.110493 0.678059 O\n0.000000 0.146622 0.258011 O\n0.000000 0.071008 0.975316 O\n0.500000 0.110516 0.178128 O\n0.000000 0.064095 0.477066 O\n",
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"formula_full": "Li12 Cr1 Fe3 P4 C4 O28",
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{
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"structure_string": "Ti4 Si4 C28 N4 Cl12\n1.0\n16.496479 0.000000 0.000000\n0.000000 7.853465 0.000000\n0.000000 0.429623 10.107803\nTi Si C N Cl\n4 4 28 4 12\ndirect\n0.542233 0.967254 0.676327 Ti\n0.042233 0.032746 0.823673 Ti\n0.457767 0.032746 0.323673 Ti\n0.957767 0.967254 0.176327 Ti\n0.632635 0.362726 0.736380 Si\n0.132635 0.637274 0.763620 Si\n0.367365 0.637274 0.263620 Si\n0.867365 0.362726 0.236380 Si\n0.727792 0.190845 0.750483 C\n0.227792 0.809155 0.749517 C\n0.272208 0.809155 0.249517 C\n0.772208 0.190845 0.250483 C\n0.698524 0.220150 0.870886 C\n0.198524 0.779850 0.629114 C\n0.301476 0.779850 0.129114 C\n0.801476 0.220150 0.370886 C\n0.661377 0.346149 0.932347 C\n0.161377 0.653851 0.567653 C\n0.338623 0.653851 0.067653 C\n0.838623 0.346149 0.432347 C\n0.468630 0.264545 0.749056 C\n0.968630 0.735455 0.750944 C\n0.531370 0.735455 0.250944 C\n0.031370 0.264545 0.249056 C\n0.383944 0.226428 0.729304 C\n0.883944 0.773572 0.770696 C\n0.616056 0.773572 0.270696 C\n0.116056 0.226428 0.229304 C\n0.415160 0.410092 0.744868 C\n0.915160 0.589908 0.755132 C\n0.584840 0.589908 0.255132 C\n0.084840 0.410092 0.244868 C\n0.331303 0.372671 0.721641 C\n0.831303 0.627329 0.778359 C\n0.668697 0.627329 0.278359 C\n0.168697 0.372671 0.221641 C\n0.540515 0.206566 0.750670 N\n0.040515 0.793434 0.749330 N\n0.459485 0.793434 0.249330 N\n0.959485 0.206566 0.250670 N\n0.664492 0.862607 0.665543 Cl\n0.164492 0.137393 0.834457 Cl\n0.335508 0.137393 0.334457 Cl\n0.835508 0.862607 0.165543 Cl\n0.493803 0.831803 0.854704 Cl\n0.993803 0.168197 0.645296 Cl\n0.506197 0.168197 0.145296 Cl\n0.006197 0.831803 0.354704 Cl\n0.441007 0.851590 0.542009 Cl\n0.941007 0.148410 0.957991 Cl\n0.558993 0.148410 0.457991 Cl\n0.058993 0.851590 0.042009 Cl\n",
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{
"id": "mp-1173811",
"created_at": "2022-09-04T14:39:39.036573Z",
"structure_string": "Na8 Al6 Si6 N2 O30\n1.0\n9.151609 0.000000 0.000000\n0.260430 9.242945 0.000000\n0.115913 0.113354 9.277710\nNa Al Si N O\n8 6 6 2 30\ndirect\n0.788981 0.201490 0.812281 Na\n0.209960 0.806300 0.789502 Na\n0.716103 0.734314 0.728927 Na\n0.265184 0.260709 0.734766 Na\n0.776731 0.238656 0.216117 Na\n0.273802 0.743691 0.263780 Na\n0.775957 0.776429 0.232817 Na\n0.194482 0.206819 0.198916 Na\n0.743944 0.500272 0.991998 Al\n0.496621 0.002614 0.752885 Al\n0.001875 0.260555 0.501852 Al\n0.995501 0.764717 0.493462 Al\n0.518877 0.030428 0.251827 Al\n0.234388 0.506942 0.992093 Al\n0.489444 0.258423 0.999434 Si\n0.992231 0.510905 0.740080 Si\n0.256352 0.003950 0.492761 Si\n0.750518 0.024549 0.517301 Si\n0.992021 0.506124 0.246965 Si\n0.483843 0.743686 0.991428 Si\n0.029222 0.110234 0.917982 N\n0.491938 0.495733 0.500085 N\n0.633715 0.652541 0.950635 O\n0.350537 0.360974 0.946258 O\n0.846306 0.465472 0.832484 O\n0.126735 0.552909 0.843040 O\n0.524873 0.150605 0.863713 O\n0.458743 0.839904 0.841443 O\n0.666621 0.972302 0.665815 O\n0.348009 0.039480 0.638415 O\n0.948954 0.657196 0.644874 O\n0.050639 0.374023 0.642845 O\n0.854869 0.157585 0.561292 O\n0.158169 0.858059 0.525683 O\n0.844430 0.882067 0.458620 O\n0.152818 0.147627 0.456277 O\n0.957243 0.362727 0.346152 O\n0.018600 0.655112 0.338431 O\n0.631303 0.088384 0.401172 O\n0.359593 0.970337 0.352783 O\n0.442464 0.179064 0.150322 O\n0.524978 0.737653 0.205016 O\n0.848936 0.536033 0.144799 O\n0.140919 0.469154 0.153964 O\n0.479862 0.874179 0.118990 O\n0.703695 0.008684 0.176225 O\n0.640508 0.346460 0.025370 O\n0.329337 0.664353 0.016136 O\n0.157639 0.055450 0.914330 O\n0.892661 0.845666 0.968897 O\n0.014752 0.806284 0.015370 O\n0.995314 0.183376 0.029595 O\n",
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{
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"structure_string": "Rb8 Al8 B8 O28\n1.0\n7.667245 0.000000 0.000000\n0.000000 9.010216 0.000000\n0.000000 2.934605 11.713624\nRb Al B O\n8 8 8 28\ndirect\n0.360281 0.965444 0.127709 Rb\n0.860281 0.034556 0.372291 Rb\n0.866825 0.543425 0.852691 Rb\n0.366825 0.456575 0.647309 Rb\n0.633175 0.543425 0.352691 Rb\n0.639719 0.034556 0.872291 Rb\n0.139719 0.965444 0.627709 Rb\n0.133175 0.456575 0.147309 Rb\n0.876509 0.341861 0.621841 Al\n0.623491 0.341861 0.121841 Al\n0.376509 0.658139 0.878159 Al\n0.582791 0.815021 0.634143 Al\n0.417209 0.184979 0.365857 Al\n0.082791 0.184979 0.865857 Al\n0.917209 0.815021 0.134143 Al\n0.123491 0.658139 0.378159 Al\n0.411331 0.844317 0.411680 B\n0.116043 0.318629 0.437896 B\n0.588669 0.155683 0.588320 B\n0.616043 0.681371 0.062104 B\n0.088669 0.844317 0.911680 B\n0.383957 0.318629 0.937896 B\n0.883957 0.681371 0.562104 B\n0.911331 0.155683 0.088320 B\n0.538588 0.229284 0.479243 O\n0.808457 0.797274 0.603721 O\n0.969468 0.281881 0.505158 O\n0.019133 0.307840 0.737538 O\n0.469468 0.718119 0.994842 O\n0.542176 0.006309 0.638615 O\n0.812056 0.536778 0.588602 O\n0.457824 0.993691 0.361385 O\n0.308457 0.202726 0.896279 O\n0.038588 0.770716 0.020757 O\n0.461412 0.770716 0.520757 O\n0.312056 0.463222 0.911398 O\n0.687944 0.536778 0.088602 O\n0.180003 0.763328 0.846507 O\n0.319997 0.763328 0.346507 O\n0.519133 0.692160 0.762462 O\n0.957824 0.006309 0.138615 O\n0.187944 0.463222 0.411398 O\n0.191543 0.202726 0.396279 O\n0.680003 0.236672 0.653493 O\n0.042176 0.993691 0.861385 O\n0.030532 0.718119 0.494842 O\n0.961412 0.229284 0.979243 O\n0.691543 0.797274 0.103721 O\n0.819997 0.236672 0.153493 O\n0.530532 0.281881 0.005158 O\n0.480867 0.307840 0.237538 O\n0.980867 0.692160 0.262462 O\n",
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{
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"structure_string": "Li6 Cu4 P10 O32\n1.0\n7.018372 0.000000 0.000000\n0.000000 5.103433 0.000000\n0.000000 0.339326 17.519083\nLi Cu P O\n6 4 10 32\ndirect\n0.327610 0.268164 0.962676 Li\n0.672390 0.731836 0.037324 Li\n0.024369 0.500000 0.250000 Li\n0.672390 0.268164 0.462676 Li\n0.327610 0.731836 0.537324 Li\n0.975631 0.500000 0.750000 Li\n0.169573 0.742591 0.087983 Cu\n0.169573 0.257409 0.412017 Cu\n0.830427 0.742591 0.587983 Cu\n0.830427 0.257409 0.912017 Cu\n0.873844 0.781309 0.410484 P\n0.466718 0.723840 0.376270 P\n0.247086 0.000000 0.250000 P\n0.466718 0.276160 0.123730 P\n0.126156 0.781309 0.910484 P\n0.533282 0.723840 0.876270 P\n0.752914 0.000000 0.750000 P\n0.873844 0.218691 0.089516 P\n0.126156 0.218691 0.589516 P\n0.533282 0.276160 0.623730 P\n0.805797 0.626657 0.482575 O\n0.911935 0.929079 0.072459 O\n0.387559 0.103112 0.063174 O\n0.805797 0.373343 0.017425 O\n0.194203 0.626657 0.982575 O\n0.612441 0.896888 0.936826 O\n0.088065 0.070921 0.927541 O\n0.554738 0.429727 0.889691 O\n0.981220 0.638726 0.862897 O\n0.316660 0.788675 0.855503 O\n0.865779 0.171087 0.802905 O\n0.615378 0.800621 0.793160 O\n0.615378 0.199379 0.706840 O\n0.865779 0.828913 0.697095 O\n0.316660 0.211325 0.644497 O\n0.981220 0.361274 0.637103 O\n0.554738 0.570273 0.610309 O\n0.018780 0.361274 0.137103 O\n0.612441 0.103112 0.563174 O\n0.194203 0.373343 0.517425 O\n0.088065 0.929079 0.572459 O\n0.387559 0.896888 0.436826 O\n0.911935 0.070921 0.427541 O\n0.445262 0.429727 0.389691 O\n0.018780 0.638726 0.362897 O\n0.683340 0.788675 0.355503 O\n0.134221 0.171087 0.302905 O\n0.384622 0.800621 0.293160 O\n0.384622 0.199379 0.206840 O\n0.134221 0.828913 0.197095 O\n0.683340 0.211325 0.144497 O\n0.445262 0.570273 0.110309 O\n",
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"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.19769897,
"energy_per_atom": -7.25380190326923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.28969897,
"band_gap": 3.487,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0042962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.333000Z",
"spacegroup": 1
}
]
}