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{
"id": "mp-779888",
"created_at": "2022-09-04T14:41:52.298668Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.171408 0.000000 0.000000\n0.000000 8.274758 0.000000\n0.000000 0.009001 14.304379\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707746 0.990113 Li\n0.500000 0.660711 0.358842 Li\n0.500000 0.635150 0.650388 Li\n0.500000 0.206912 0.491932 Li\n0.500000 0.157708 0.856723 Li\n0.500000 0.132831 0.150786 Li\n0.000000 0.808429 0.179874 Mn\n0.000000 0.365689 0.005470 Mn\n0.000000 0.325934 0.314617 Mn\n0.000000 0.307986 0.679954 Mn\n0.000000 0.862353 0.504341 Fe\n0.000000 0.824306 0.816191 Fe\n0.500000 0.997338 0.666238 B\n0.000000 0.000731 0.998800 B\n0.500000 0.999040 0.334519 B\n0.500000 0.500040 0.166704 B\n0.000000 0.501298 0.500891 B\n0.500000 0.502072 0.833334 B\n0.500000 0.987661 0.431459 O\n0.500000 0.980221 0.763177 O\n0.500000 0.862119 0.608521 O\n0.500000 0.859853 0.280145 O\n0.000000 0.847175 0.958238 O\n0.500000 0.652232 0.124941 O\n0.500000 0.653120 0.790479 O\n0.000000 0.638998 0.444181 O\n0.000000 0.518476 0.597543 O\n0.500000 0.490799 0.930225 O\n0.500000 0.486445 0.263821 O\n0.500000 0.361561 0.111605 O\n0.500000 0.362064 0.779806 O\n0.000000 0.347807 0.460756 O\n0.500000 0.151495 0.626363 O\n0.500000 0.149555 0.291306 O\n0.000000 0.137033 0.941857 O\n0.000000 0.017111 0.095860 O\n",
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"formula_full": "Li6 Mn4 Fe2 B6 O18",
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},
{
"id": "mp-1114186",
"created_at": "2022-09-04T14:46:30.328674Z",
"structure_string": "Rb2 Y1 In1 I6\n1.0\n0.000000 6.365836 6.365836\n6.365836 0.000000 6.365836\n6.365836 6.365836 0.000000\nRb Y In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.762062 0.237938 0.237938 I\n0.237938 0.237938 0.762062 I\n0.237938 0.762062 0.762062 I\n0.237938 0.762062 0.237938 I\n0.762062 0.237938 0.762062 I\n0.762062 0.762062 0.237938 I\n",
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"formula_full": "Rb2 Y1 In1 I6",
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"formula_anonymous": "ABC2D6",
"energy": -34.87231439,
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"updated_at": "2021-11-28T01:37:34.990000Z",
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},
{
"id": "mp-1111407",
"created_at": "2022-09-04T14:47:15.713045Z",
"structure_string": "K1 Na2 Sb1 F6\n1.0\n0.000000 4.685271 4.685271\n4.685271 0.000000 4.685271\n4.685271 4.685271 0.000000\nK Na Sb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n0.766985 0.233015 0.233015 F\n0.233015 0.233015 0.766985 F\n0.233015 0.766985 0.766985 F\n0.233015 0.766985 0.233015 F\n0.766985 0.233015 0.766985 F\n0.766985 0.766985 0.233015 F\n",
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"F"
],
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"formula_full": "K1 Na2 Sb1 F6",
"formula_reduced": "KNa2SbF6",
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"updated_at": "2021-11-28T01:38:05.693000Z",
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},
{
"id": "mp-1201694",
"created_at": "2022-09-04T14:43:23.553063Z",
"structure_string": "K8 Tc36 O108 F44\n1.0\n8.554892 0.000000 -0.405353\n0.000000 14.664293 0.000000\n0.006460 0.000000 25.700964\nK Tc O F\n8 36 108 44\ndirect\n0.746189 0.449271 0.776383 K\n0.253811 0.949271 0.723617 K\n0.253811 0.550729 0.223617 K\n0.746189 0.050729 0.276383 K\n0.685531 0.711539 0.501252 K\n0.314469 0.211539 0.998748 K\n0.314469 0.288461 0.498748 K\n0.685531 0.788461 0.001252 K\n0.036227 0.664578 0.690120 Tc\n0.963773 0.164578 0.809880 Tc\n0.963773 0.335422 0.309880 Tc\n0.036227 0.835422 0.190120 Tc\n0.449206 0.676589 0.668345 Tc\n0.550794 0.176589 0.831655 Tc\n0.550794 0.323411 0.331655 Tc\n0.449206 0.823411 0.168345 Tc\n0.183605 0.594276 0.565196 Tc\n0.816395 0.094276 0.934804 Tc\n0.816395 0.405724 0.434804 Tc\n0.183605 0.905724 0.065196 Tc\n0.421252 0.642734 0.861521 Tc\n0.578748 0.142734 0.638479 Tc\n0.578748 0.357266 0.138479 Tc\n0.421252 0.857266 0.361521 Tc\n0.008509 0.657546 0.885475 Tc\n0.991491 0.157546 0.614525 Tc\n0.991491 0.342454 0.114525 Tc\n0.008509 0.842454 0.385475 Tc\n0.194642 0.435842 0.877405 Tc\n0.805358 0.935842 0.622595 Tc\n0.805358 0.564158 0.122595 Tc\n0.194642 0.064158 0.377405 Tc\n0.705958 0.412736 0.951781 Tc\n0.294042 0.912736 0.548219 Tc\n0.294042 0.587264 0.048219 Tc\n0.705958 0.087264 0.451781 Tc\n0.718955 0.438503 0.595686 Tc\n0.281045 0.938503 0.904314 Tc\n0.281045 0.561497 0.404314 Tc\n0.718955 0.061497 0.095686 Tc\n0.259654 0.365561 0.701217 Tc\n0.740346 0.865561 0.798783 Tc\n0.740346 0.634439 0.298783 Tc\n0.259654 0.134439 0.201217 Tc\n0.088765 0.761889 0.723271 O\n0.911235 0.261889 0.776729 O\n0.911235 0.238111 0.276729 O\n0.088765 0.738111 0.223271 O\n0.949937 0.596512 0.734530 O\n0.050063 0.096512 0.765470 O\n0.050063 0.403488 0.265470 O\n0.949937 0.903488 0.234531 O\n0.886676 0.699530 0.648488 O\n0.113324 0.199530 0.851512 O\n0.113324 0.300470 0.351512 O\n0.886676 0.800470 0.148488 O\n0.593692 0.614203 0.699505 O\n0.406308 0.114203 0.800495 O\n0.406308 0.385797 0.300495 O\n0.593692 0.885797 0.199505 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{
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"created_at": "2022-09-04T14:45:04.702170Z",
"structure_string": "Li2 Cr3 P9 O28\n1.0\n7.071057 0.000000 0.000000\n-1.457705 8.925180 0.000000\n-3.132071 -3.961354 7.726148\nLi Cr P O\n2 3 9 28\ndirect\n0.704801 0.956658 0.221640 Li\n0.295199 0.043342 0.778360 Li\n0.500000 0.500000 0.000000 Cr\n0.242621 0.987430 0.243410 Cr\n0.757379 0.012570 0.756590 Cr\n0.306664 0.753514 0.447492 P\n0.789517 0.761263 0.931270 P\n0.686756 0.700260 0.417731 P\n0.155513 0.679000 0.895088 P\n0.000000 0.500000 0.500000 P\n0.313244 0.299740 0.582269 P\n0.844487 0.321000 0.104912 P\n0.693336 0.246486 0.552508 P\n0.210483 0.238737 0.068730 P\n0.423495 0.910477 0.624441 O\n0.922403 0.908033 0.115468 O\n0.286792 0.862983 0.026541 O\n0.811794 0.881436 0.554576 O\n0.735091 0.812664 0.788507 O\n0.229460 0.791055 0.295932 O\n0.643024 0.693656 0.242125 O\n0.118942 0.663994 0.709458 O\n0.589010 0.659339 0.919801 O\n0.112055 0.631851 0.436310 O\n0.461059 0.643209 0.423869 O\n0.925682 0.638331 0.892974 O\n0.230711 0.546473 0.933681 O\n0.778646 0.563989 0.453710 O\n0.769289 0.453527 0.066319 O\n0.221354 0.436011 0.546290 O\n0.538941 0.356791 0.576131 O\n0.074318 0.361669 0.107026 O\n0.410990 0.340661 0.080199 O\n0.887945 0.368149 0.563690 O\n0.356976 0.306344 0.757875 O\n0.881058 0.336006 0.290542 O\n0.264909 0.187336 0.211493 O\n0.770540 0.208945 0.704068 O\n0.713208 0.137017 0.973459 O\n0.188206 0.118564 0.445424 O\n0.576505 0.089523 0.375559 O\n0.077597 0.091967 0.884532 O\n",
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{
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"created_at": "2022-09-04T14:41:34.671235Z",
"structure_string": "Gd2 Ti2 Nb2 Bi4 O18\n1.0\n5.508722 0.000000 0.000000\n0.000000 5.430654 0.000000\n0.000000 2.621695 12.650892\nGd Ti Nb Bi O\n2 2 2 4 18\ndirect\n0.490659 0.241770 0.000216 Gd\n0.990659 0.758230 0.999784 Gd\n0.529088 0.664953 0.168676 Ti\n0.029088 0.335047 0.831324 Ti\n0.533839 0.822886 0.831155 Nb\n0.033839 0.177114 0.168845 Nb\n0.480217 0.021120 0.397379 Bi\n0.475102 0.425946 0.601982 Bi\n0.980217 0.978880 0.602621 Bi\n0.975102 0.574054 0.398018 Bi\n0.745663 0.257860 0.498933 O\n0.744136 0.755317 0.501241 O\n0.245663 0.742140 0.501067 O\n0.244136 0.244683 0.498759 O\n0.578765 0.657529 0.999555 O\n0.078765 0.342471 0.000445 O\n0.853872 0.475787 0.173368 O\n0.858898 0.641076 0.826924 O\n0.353872 0.524213 0.826632 O\n0.358898 0.358924 0.173076 O\n0.548865 0.680503 0.306680 O\n0.545086 0.983578 0.687228 O\n0.048865 0.319497 0.693320 O\n0.045086 0.016422 0.312772 O\n0.767294 0.982395 0.118474 O\n0.768315 0.100013 0.881259 O\n0.267294 0.017605 0.881526 O\n0.268315 0.899987 0.118741 O\n",
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"id": "mp-638687",
"created_at": "2022-09-04T14:42:04.164694Z",
"structure_string": "Ce8 Se12 O36\n1.0\n7.110186 0.000000 0.000000\n0.000000 8.490549 0.000000\n0.000000 0.000000 14.351880\nCe Se O\n8 12 36\ndirect\n0.320266 0.698437 0.063376 Ce\n0.320266 0.698437 0.436624 Ce\n0.820266 0.801563 0.936624 Ce\n0.679734 0.301563 0.563376 Ce\n0.679734 0.301563 0.936624 Ce\n0.179734 0.198437 0.063376 Ce\n0.179734 0.198437 0.436624 Ce\n0.820266 0.801563 0.563376 Ce\n0.820512 0.547012 0.374055 Se\n0.908673 0.045684 0.750000 Se\n0.679488 0.047012 0.125945 Se\n0.320512 0.952988 0.625945 Se\n0.679488 0.047012 0.374055 Se\n0.820512 0.547012 0.125945 Se\n0.179488 0.452988 0.625945 Se\n0.091327 0.954316 0.250000 Se\n0.179488 0.452988 0.874055 Se\n0.591327 0.545684 0.750000 Se\n0.320512 0.952988 0.874055 Se\n0.408673 0.454316 0.250000 Se\n0.852105 0.072808 0.460031 O\n0.911142 0.379170 0.077177 O\n0.852105 0.072808 0.039969 O\n0.088858 0.620830 0.922823 O\n0.239503 0.942094 0.346189 O\n0.739503 0.557906 0.846189 O\n0.970115 0.700114 0.096671 O\n0.739503 0.557906 0.653811 O\n0.352105 0.427192 0.960031 O\n0.147895 0.927192 0.539969 O\n0.260497 0.442094 0.153811 O\n0.411142 0.120830 0.922823 O\n0.970115 0.700114 0.403329 O\n0.239503 0.942094 0.153811 O\n0.529885 0.200114 0.096671 O\n0.029885 0.299886 0.903329 O\n0.588858 0.879170 0.077177 O\n0.935352 0.844071 0.750000 O\n0.529885 0.200114 0.403329 O\n0.411142 0.120830 0.577177 O\n0.588858 0.879170 0.422823 O\n0.147895 0.927192 0.960031 O\n0.647895 0.572808 0.460031 O\n0.352105 0.427192 0.539969 O\n0.435352 0.655929 0.250000 O\n0.470115 0.799886 0.903329 O\n0.647895 0.572808 0.039969 O\n0.088858 0.620830 0.577177 O\n0.564648 0.344071 0.750000 O\n0.911142 0.379170 0.422823 O\n0.064648 0.155929 0.250000 O\n0.470115 0.799886 0.596671 O\n0.029885 0.299886 0.596671 O\n0.260497 0.442094 0.346189 O\n0.760497 0.057906 0.846189 O\n0.760497 0.057906 0.653811 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ce",
"Se",
"O"
],
"chemical_system": "Ce-O-Se",
"density": 5.068215265074293,
"density_atomic": 0.06463421789213412,
"volume": 866.4141352101842,
"volume_molar": 9.317264069088216,
"formula_full": "Ce8 Se12 O36",
"formula_reduced": "Ce2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -393.65622191000006,
"energy_per_atom": -7.029575391250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.92422191,
"band_gap": 2.6548,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.752000Z",
"spacegroup": 62
}
]
}