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{
"id": "mp-1216467",
"created_at": "2022-09-04T14:41:56.270280Z",
"structure_string": "Yb20 Zn30 Ge31\n1.0\n0.000000 -4.332710 -0.000000\n6.390518 2.166355 -4.722631\n25.460802 0.000000 39.362434\nYb Zn Ge\n20 30 31\ndirect\n0.601245 0.202490 0.981809 Yb\n0.402396 0.804791 0.581936 Yb\n0.002269 0.004538 0.781960 Yb\n0.201123 0.402246 0.183418 Yb\n0.802534 0.605068 0.381983 Yb\n0.797466 0.594932 0.818017 Yb\n0.597731 0.195462 0.418040 Yb\n0.197604 0.395209 0.618064 Yb\n0.398877 0.797754 0.016582 Yb\n0.998755 0.997510 0.218191 Yb\n0.005376 0.010752 0.866468 Yb\n0.804975 0.609950 0.466263 Yb\n0.405085 0.810170 0.666301 Yb\n0.608020 0.216040 0.065385 Yb\n0.204945 0.409890 0.266316 Yb\n0.395055 0.790110 0.933684 Yb\n0.194915 0.389830 0.533699 Yb\n0.795025 0.590050 0.733737 Yb\n0.991980 0.983960 0.134615 Yb\n0.594624 0.189248 0.333532 Yb\n0.808299 0.616598 0.978485 Zn\n0.608322 0.216645 0.579826 Zn\n0.208298 0.416597 0.779848 Zn\n0.409795 0.819589 0.181681 Zn\n0.008304 0.016608 0.379788 Zn\n0.591696 0.183392 0.820212 Zn\n0.391702 0.783403 0.420152 Zn\n0.991678 0.983355 0.620174 Zn\n0.190205 0.380411 0.018319 Zn\n0.791701 0.583402 0.221515 Zn\n0.720980 0.441959 0.928315 Zn\n0.522321 0.044643 0.528529 Zn\n0.122324 0.244648 0.728568 Zn\n0.328498 0.656997 0.133009 Zn\n0.922386 0.844773 0.328538 Zn\n0.677614 0.355227 0.871462 Zn\n0.477676 0.955352 0.471432 Zn\n0.077679 0.155357 0.671471 Zn\n0.271502 0.543003 0.066991 Zn\n0.879020 0.758041 0.271685 Zn\n0.068781 0.137562 0.934870 Zn\n0.868247 0.736493 0.534903 Zn\n0.468142 0.936284 0.734933 Zn\n0.661721 0.323442 0.136476 Zn\n0.268262 0.536524 0.334832 Zn\n0.331738 0.663476 0.865168 Zn\n0.131858 0.263716 0.465067 Zn\n0.731753 0.463507 0.665097 Zn\n0.938279 0.876558 0.063524 Zn\n0.531219 0.062438 0.265130 Zn\n0.833939 0.667878 0.892310 Ge\n0.633905 0.267810 0.492161 Ge\n0.233990 0.467980 0.692238 Ge\n0.436583 0.873165 0.092862 Ge\n0.034375 0.068749 0.292226 Ge\n0.565625 0.131251 0.907774 Ge\n0.366010 0.732020 0.507762 Ge\n0.966095 0.932190 0.707839 Ge\n0.163417 0.326835 0.107138 Ge\n0.766061 0.532123 0.307690 Ge\n0.176241 0.352483 0.835125 Ge\n0.976149 0.952297 0.435092 Ge\n0.576193 0.152386 0.635146 Ge\n0.777475 0.554951 0.033754 Ge\n0.375670 0.751339 0.234956 Ge\n0.224330 0.448661 0.965044 Ge\n0.023807 0.047614 0.564854 Ge\n0.623851 0.247703 0.764908 Ge\n0.822525 0.645049 0.166246 Ge\n0.423759 0.847517 0.364875 Ge\n0.964924 0.929849 0.975093 Ge\n0.765083 0.530166 0.575385 Ge\n0.365089 0.730177 0.775446 Ge\n0.563537 0.127075 0.175988 Ge\n0.164994 0.329987 0.375333 Ge\n0.435006 0.870013 0.824667 Ge\n0.234911 0.469823 0.424554 Ge\n0.834917 0.669834 0.624615 Ge\n0.036463 0.072925 0.024012 Ge\n0.635076 0.270151 0.224907 Ge\n0.800000 0.600000 0.100000 Ge\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Ge"
],
"chemical_system": "Ge-Yb-Zn",
"density": 7.9116493413614775,
"density_atomic": 0.050283981773158556,
"volume": 1610.850953796932,
"volume_molar": 11.976260724870839,
"formula_full": "Yb20 Zn30 Ge31",
"formula_reduced": "Yb20Zn30Ge31",
"formula_anonymous": "A20B30C31",
"energy": -249.00640804000005,
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"updated_at": "2021-11-28T01:35:32.290000Z",
"spacegroup": 12
},
{
"id": "mp-530613",
"created_at": "2022-09-04T14:40:21.047160Z",
"structure_string": "Li4 Mg23 B54\n1.0\n1.532135 -2.653736 0.000000\n1.532135 2.653736 0.000000\n0.000000 0.000000 95.064461\nLi Mg B\n4 23 54\ndirect\n0.000000 0.000000 0.555566 Li\n0.000000 0.000000 0.333342 Li\n0.000000 0.000000 0.444434 Li\n0.000000 0.000000 0.666658 Li\n0.000000 0.000000 0.703272 Mg\n0.000000 0.000000 0.259382 Mg\n0.000000 0.000000 0.407805 Mg\n0.000000 0.000000 0.962978 Mg\n0.000000 0.000000 0.111110 Mg\n0.000000 0.000000 0.222290 Mg\n0.000000 0.000000 0.518887 Mg\n0.000000 0.000000 0.630039 Mg\n0.000000 0.000000 0.740618 Mg\n0.000000 0.000000 0.777710 Mg\n0.000000 0.000000 0.814786 Mg\n0.000000 0.000000 0.851881 Mg\n0.000000 0.000000 0.888890 Mg\n0.000000 0.000000 0.925933 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.037022 Mg\n0.000000 0.000000 0.074067 Mg\n0.000000 0.000000 0.148119 Mg\n0.000000 0.000000 0.185214 Mg\n0.000000 0.000000 0.296728 Mg\n0.000000 0.000000 0.369961 Mg\n0.000000 0.000000 0.481113 Mg\n0.000000 0.000000 0.592195 Mg\n0.333333 0.666667 0.722048 B\n0.333333 0.666667 0.796240 B\n0.333333 0.666667 0.759140 B\n0.333333 0.666667 0.870393 B\n0.333333 0.666667 0.833327 B\n0.333333 0.666667 0.907421 B\n0.333333 0.666667 0.944463 B\n0.333333 0.666667 0.981486 B\n0.333333 0.666667 0.018514 B\n0.333333 0.666667 0.055537 B\n0.333333 0.666667 0.092579 B\n0.333333 0.666667 0.129607 B\n0.333333 0.666667 0.203760 B\n0.333333 0.666667 0.166673 B\n0.333333 0.666667 0.277952 B\n0.333333 0.666667 0.240860 B\n0.333333 0.666667 0.315081 B\n0.333333 0.666667 0.388845 B\n0.333333 0.666667 0.351598 B\n0.333333 0.666667 0.426137 B\n0.333333 0.666667 0.500000 B\n0.333333 0.666667 0.462808 B\n0.333333 0.666667 0.573863 B\n0.333333 0.666667 0.537192 B\n0.333333 0.666667 0.611155 B\n0.333333 0.666667 0.648402 B\n0.333333 0.666667 0.684919 B\n0.666667 0.333333 0.722048 B\n0.666667 0.333333 0.759140 B\n0.666667 0.333333 0.796240 B\n0.666667 0.333333 0.833327 B\n0.666667 0.333333 0.870393 B\n0.666667 0.333333 0.907421 B\n0.666667 0.333333 0.981486 B\n0.666667 0.333333 0.018514 B\n0.666667 0.333333 0.944463 B\n0.666667 0.333333 0.055537 B\n0.666667 0.333333 0.092579 B\n0.666667 0.333333 0.129607 B\n0.666667 0.333333 0.166673 B\n0.666667 0.333333 0.203760 B\n0.666667 0.333333 0.240860 B\n0.666667 0.333333 0.277952 B\n0.666667 0.333333 0.315081 B\n0.666667 0.333333 0.351598 B\n0.666667 0.333333 0.388845 B\n0.666667 0.333333 0.426137 B\n0.666667 0.333333 0.462808 B\n0.666667 0.333333 0.500000 B\n0.666667 0.333333 0.537192 B\n0.666667 0.333333 0.573863 B\n0.666667 0.333333 0.611155 B\n0.666667 0.333333 0.648402 B\n0.666667 0.333333 0.684919 B\n",
"nsites": 81,
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"elements": [
"Li",
"Mg",
"B"
],
"chemical_system": "B-Li-Mg",
"density": 2.5144596137461113,
"density_atomic": 0.10478089008531072,
"volume": 773.0417248226395,
"volume_molar": 5.74736553115447,
"formula_full": "Li4 Mg23 B54",
"formula_reduced": "Li4Mg23B54",
"formula_anonymous": "A4B23C54",
"energy": -413.93211943,
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"updated_at": "2021-11-28T01:35:02.340000Z",
"spacegroup": 191
},
{
"id": "mp-677292",
"created_at": "2022-09-04T14:42:21.889491Z",
"structure_string": "Cs6 Ca3 Al12 Si12 O48\n1.0\n12.235828 0.000000 0.000000\n0.018481 12.350666 0.000000\n0.102171 0.339129 12.546729\nCs Ca Al Si O\n6 3 12 12 48\ndirect\n0.493654 0.521029 0.032515 Cs\n0.992024 0.467518 0.455805 Cs\n0.510917 0.035818 0.495701 Cs\n0.758994 0.730831 0.521419 Cs\n0.213051 0.632433 0.623692 Cs\n0.900424 0.110928 0.908093 Cs\n0.190918 0.192822 0.772780 Ca\n0.819122 0.824383 0.796441 Ca\n0.164472 0.851017 0.828074 Ca\n0.633678 0.817081 0.018770 Al\n0.186222 0.630570 0.004955 Al\n0.000168 0.365688 0.179058 Al\n0.998793 0.808831 0.371876 Al\n0.808679 0.015023 0.623483 Al\n0.989795 0.187875 0.624906 Al\n0.189199 0.991171 0.620985 Al\n0.004588 0.813918 0.619852 Al\n0.632026 0.991100 0.827420 Al\n0.366436 0.004615 0.838549 Al\n0.015064 0.375463 0.818477 Al\n0.000002 0.636506 0.834511 Al\n0.818616 0.369029 0.996727 Si\n0.374651 0.190216 0.004811 Si\n0.806281 0.621629 0.014405 Si\n0.369843 0.819644 0.020477 Si\n0.375583 0.004623 0.189946 Si\n0.990697 0.619595 0.186934 Si\n0.628739 0.007077 0.189414 Si\n0.812860 0.001278 0.374281 Si\n0.002909 0.179068 0.373201 Si\n0.189676 0.997203 0.377337 Si\n0.631680 0.182833 0.997078 Si\n0.194723 0.373180 0.999345 Si\n0.503773 0.224581 0.993691 O\n0.771726 0.494589 0.991867 O\n0.310373 0.303831 0.017691 O\n0.692579 0.687179 0.023553 O\n0.233535 0.498201 0.980948 O\n0.302061 0.708127 0.031419 O\n0.649321 0.113468 0.109448 O\n0.882791 0.340800 0.104529 O\n0.116237 0.351593 0.099400 O\n0.646880 0.894105 0.132915 O\n0.355463 0.107323 0.106834 O\n0.871819 0.632681 0.125135 O\n0.087515 0.642121 0.101800 O\n0.360151 0.891185 0.129513 O\n0.500793 0.015146 0.237722 O\n0.995284 0.495615 0.234775 O\n0.007003 0.279000 0.290024 O\n0.291247 0.008534 0.289649 O\n0.993093 0.701896 0.284949 O\n0.707715 0.016504 0.292970 O\n0.897685 0.100385 0.349211 O\n0.115765 0.106945 0.365080 O\n0.873229 0.884491 0.364606 O\n0.116666 0.890464 0.361371 O\n0.755367 0.009858 0.492328 O\n0.992233 0.230901 0.490946 O\n0.997311 0.743975 0.501459 O\n0.251062 0.995888 0.494299 O\n0.865731 0.133847 0.665730 O\n0.100495 0.097471 0.649387 O\n0.900495 0.906011 0.641839 O\n0.138380 0.858821 0.649995 O\n0.268026 0.006403 0.738053 O\n0.035772 0.289027 0.711394 O\n0.973373 0.730965 0.731922 O\n0.708841 0.964409 0.712653 O\n0.496059 0.988631 0.794683 O\n0.023442 0.510747 0.783070 O\n0.662903 0.111801 0.895548 O\n0.894417 0.344466 0.892353 O\n0.137805 0.326528 0.889452 O\n0.692646 0.886536 0.908879 O\n0.331143 0.132695 0.896508 O\n0.879303 0.667857 0.911369 O\n0.125797 0.687155 0.886273 O\n0.314243 0.895721 0.922719 O\n0.707504 0.291662 0.994321 O\n0.495264 0.791069 0.994798 O\n",
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"elements": [
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"Al",
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],
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"density": 2.054966432507226,
"density_atomic": 0.0427199524438185,
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"formula_full": "Cs6 Ca3 Al12 Si12 O48",
"formula_reduced": "Cs2CaAl4(SiO4)4",
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"spacegroup": 1
},
{
"id": "mp-1334775",
"created_at": "2022-09-04T14:42:10.097455Z",
"structure_string": "Na13 Zr8 Si9 P3 O48\n1.0\n9.182816 0.000000 0.000000\n-4.579853 7.988852 0.000000\n-0.093674 -5.124181 15.376419\nNa Zr Si P O\n13 8 9 3 48\ndirect\n0.048105 0.488169 0.208260 Na\n0.240267 0.500626 0.392293 Na\n0.506534 0.504966 0.497659 Na\n0.390848 0.273266 0.131021 Na\n0.045165 0.964521 0.717671 Na\n0.615138 0.234789 0.371610 Na\n0.454082 0.005155 0.988036 Na\n0.746420 0.001887 0.087959 Na\n0.390401 0.770172 0.628071 Na\n0.947288 0.997607 0.298653 Na\n0.605576 0.738411 0.882462 Na\n0.760536 0.501882 0.602131 Na\n0.935084 0.473389 0.804825 Na\n0.649431 0.568219 0.278419 Zr\n0.150541 0.329853 0.026427 Zr\n0.646655 0.063472 0.777880 Zr\n0.845135 0.171935 0.469501 Zr\n0.154937 0.830863 0.527252 Zr\n0.350321 0.927080 0.222641 Zr\n0.856490 0.684662 0.967635 Zr\n0.345508 0.423274 0.721546 Zr\n0.465906 0.631266 0.119240 Si\n0.949951 0.582436 0.379972 Si\n0.252211 0.165159 0.368908 Si\n0.748211 0.338544 0.126815 Si\n0.468319 0.134825 0.618029 Si\n0.948105 0.082452 0.877873 Si\n0.532211 0.866462 0.380938 Si\n0.251122 0.665384 0.867950 Si\n0.749329 0.834018 0.630478 Si\n0.047175 0.919014 0.120831 P\n0.050051 0.417551 0.620288 P\n0.534099 0.368648 0.879428 P\n0.006151 0.845128 0.040271 O\n0.114042 0.711637 0.291686 O\n0.429440 0.785684 0.142484 O\n0.633887 0.708544 0.028343 O\n0.017383 0.350884 0.536839 O\n0.285382 0.463012 0.112797 O\n0.517055 0.568658 0.196415 O\n0.760854 0.553369 0.376272 O\n0.113161 0.208863 0.789039 O\n0.069325 0.168833 0.396172 O\n0.416696 0.357783 0.364289 O\n0.749196 0.466428 0.055778 O\n0.058152 0.093348 0.121469 O\n0.437833 0.293497 0.638852 O\n0.730318 0.404868 0.220981 O\n0.270877 0.097756 0.275651 O\n0.947500 0.401752 0.377257 O\n0.256499 0.041600 0.440588 O\n0.633099 0.207705 0.525707 O\n0.580919 0.146020 0.132925 O\n0.931655 0.332907 0.101872 O\n0.286624 0.964720 0.615121 O\n0.528052 0.080304 0.693587 O\n0.226851 0.944168 0.121311 O\n0.762497 0.066734 0.875916 O\n0.481590 0.932473 0.304700 O\n0.715334 0.032508 0.385959 O\n0.061376 0.655746 0.894891 O\n0.416705 0.856946 0.863826 O\n0.367056 0.791646 0.472940 O\n0.751646 0.962533 0.558798 O\n0.053607 0.588226 0.624762 O\n0.722953 0.899227 0.724664 O\n0.275439 0.597178 0.774760 O\n0.566681 0.712022 0.356886 O\n0.925200 0.893492 0.875437 O\n0.258111 0.541612 0.939062 O\n0.583689 0.641590 0.634675 O\n0.931368 0.828266 0.608450 O\n0.894525 0.798441 0.205158 O\n0.231904 0.446820 0.621438 O\n0.480497 0.421593 0.806831 O\n0.704383 0.531575 0.883882 O\n0.987902 0.657441 0.466990 O\n0.382431 0.301200 0.967772 O\n0.582573 0.232605 0.856147 O\n0.897019 0.290586 0.702546 O\n0.993411 0.157621 0.963597 O\n",
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"formula_full": "Na13 Zr8 Si9 P3 O48",
"formula_reduced": "Na13Zr8Si9(PO16)3",
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},
{
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