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{
"id": "mp-14704",
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"structure_string": "Li24 Y4 B12 O36\n1.0\n16.541860 0.000000 0.000000\n0.000000 6.724091 0.000000\n0.000000 1.931438 7.006309\nLi Y B O\n24 4 12 36\ndirect\n0.552789 0.584732 0.862425 Li\n0.052789 0.915268 0.137575 Li\n0.447211 0.415268 0.137575 Li\n0.947211 0.084732 0.862425 Li\n0.795276 0.545623 0.438379 Li\n0.295276 0.954377 0.561621 Li\n0.204724 0.454377 0.561621 Li\n0.704724 0.045623 0.438379 Li\n0.964725 0.555717 0.306643 Li\n0.464725 0.944283 0.693357 Li\n0.035275 0.444283 0.693357 Li\n0.535275 0.055717 0.306643 Li\n0.705762 0.634507 0.715081 Li\n0.205762 0.865493 0.284919 Li\n0.294238 0.365493 0.284919 Li\n0.794238 0.134507 0.715081 Li\n0.969891 0.829778 0.546701 Li\n0.469891 0.670222 0.453299 Li\n0.030109 0.170222 0.453299 Li\n0.530109 0.329778 0.546701 Li\n0.004054 0.323992 0.071388 Li\n0.504054 0.176008 0.928612 Li\n0.995946 0.676008 0.928612 Li\n0.495946 0.823992 0.071388 Li\n0.810199 0.347216 0.079743 Y\n0.310199 0.152784 0.920257 Y\n0.189801 0.652784 0.920257 Y\n0.689801 0.847216 0.079743 Y\n0.635608 0.338275 0.083545 B\n0.135608 0.161725 0.916455 B\n0.364392 0.661725 0.916455 B\n0.864392 0.838275 0.083545 B\n0.620774 0.999329 0.714035 B\n0.120774 0.500671 0.285965 B\n0.379226 0.000671 0.285965 B\n0.879226 0.499329 0.714035 B\n0.884816 0.189383 0.439278 B\n0.384816 0.310617 0.560722 B\n0.115184 0.810617 0.560722 B\n0.615184 0.689383 0.439278 B\n0.826120 0.027737 0.007489 O\n0.326120 0.472263 0.992511 O\n0.173880 0.972263 0.992511 O\n0.673880 0.527737 0.007489 O\n0.685394 0.166262 0.145771 O\n0.185394 0.333738 0.854229 O\n0.314606 0.833738 0.854229 O\n0.814606 0.666262 0.145771 O\n0.553350 0.323776 0.087596 O\n0.053350 0.176224 0.912404 O\n0.446650 0.676224 0.912404 O\n0.946650 0.823776 0.087596 O\n0.574046 0.958254 0.879774 O\n0.074046 0.541746 0.120226 O\n0.425954 0.041746 0.120226 O\n0.925954 0.458254 0.879774 O\n0.797820 0.442367 0.740074 O\n0.297820 0.057633 0.259926 O\n0.202180 0.557633 0.259926 O\n0.702180 0.942367 0.740074 O\n0.588427 0.086308 0.537420 O\n0.088427 0.413692 0.462580 O\n0.411573 0.913692 0.462580 O\n0.911573 0.586308 0.537420 O\n0.568672 0.771244 0.276429 O\n0.068672 0.728756 0.723571 O\n0.431328 0.228756 0.723571 O\n0.931328 0.271244 0.276429 O\n0.802093 0.228416 0.421386 O\n0.302093 0.271584 0.578614 O\n0.197907 0.771584 0.578614 O\n0.697907 0.728416 0.421386 O\n0.921420 0.077134 0.605079 O\n0.421420 0.422866 0.394921 O\n0.078580 0.922866 0.394921 O\n0.578580 0.577134 0.605079 O\n",
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"formula_full": "Li24 Y4 B12 O36",
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{
"id": "mp-1233723",
"created_at": "2022-09-04T14:39:12.373006Z",
"structure_string": "Mg1 Al1 Bi12 O20\n1.0\n-5.246031 -5.249749 5.077883\n-5.243485 5.072762 -5.252496\n5.068919 -5.246549 -5.251855\nMg Al Bi O\n1 1 12 20\ndirect\n0.829040 0.830562 0.829124 Mg\n0.075179 0.075773 0.075479 Al\n0.790691 0.623907 0.451793 Bi\n0.194574 0.706603 0.864201 Bi\n0.834210 0.313992 0.121852 Bi\n0.625583 0.452302 0.790657 Bi\n0.152557 0.309632 0.499027 Bi\n0.706421 0.863827 0.194444 Bi\n0.314891 0.122839 0.834985 Bi\n0.309106 0.499094 0.152567 Bi\n0.451071 0.791969 0.624337 Bi\n0.121301 0.834551 0.313082 Bi\n0.498900 0.151271 0.309055 Bi\n0.864796 0.194382 0.707038 Bi\n0.257960 0.258414 0.258549 O\n0.849401 0.040861 0.028015 O\n0.027351 0.849850 0.039917 O\n0.040361 0.029361 0.849989 O\n0.627192 0.733473 0.353083 O\n0.359220 0.738756 0.112408 O\n0.615888 0.225166 0.869474 O\n0.733385 0.351725 0.626341 O\n0.361191 0.247787 0.610024 O\n0.738220 0.111797 0.358467 O\n0.226445 0.870442 0.616396 O\n0.246286 0.609469 0.360873 O\n0.352984 0.628060 0.733925 O\n0.869147 0.616330 0.225313 O\n0.609163 0.360376 0.246733 O\n0.112418 0.359597 0.738629 O\n0.628289 0.627116 0.627591 O\n0.390223 0.994373 0.999547 O\n0.999328 0.390670 0.994122 O\n0.994372 0.999960 0.390104 O\n",
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{
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"structure_string": "Al1 V12 Sn3\n1.0\n4.933526 0.000000 0.000000\n0.000000 4.942853 0.000000\n0.000000 0.000000 9.803226\nAl V Sn\n1 12 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.615551 V\n0.500000 0.000000 0.125544 V\n0.744443 0.500000 0.258742 V\n0.744443 0.500000 0.741258 V\n0.000000 0.730147 0.500000 V\n0.000000 0.750468 0.000000 V\n0.500000 0.000000 0.384449 V\n0.500000 0.000000 0.874456 V\n0.255557 0.500000 0.258742 V\n0.255557 0.500000 0.741258 V\n0.000000 0.269853 0.500000 V\n0.000000 0.249532 0.000000 V\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.250739 Sn\n0.000000 0.000000 0.749261 Sn\n",
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"formula_full": "Al1 V12 Sn3",
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{
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"structure_string": "Ba1 Sr1 Hg2\n1.0\n0.000000 4.127551 4.127551\n4.127551 0.000000 4.127551\n4.127551 4.127551 0.000000\nBa Sr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Si6 O12\n1.0\n2.517228 7.049813 0.000000\n-2.517228 7.049813 0.000000\n0.000000 5.620053 6.948767\nSi O\n6 12\ndirect\n0.066816 0.599249 0.658567 Si\n0.400751 0.933184 0.841433 Si\n0.933184 0.400751 0.341433 Si\n0.599249 0.066816 0.158567 Si\n0.979341 0.020659 0.250000 Si\n0.020659 0.979341 0.750000 Si\n0.861596 0.280742 0.298184 O\n0.719258 0.138404 0.201816 O\n0.138404 0.719258 0.701816 O\n0.280742 0.861596 0.798184 O\n0.068967 0.734399 0.433628 O\n0.265601 0.931033 0.066372 O\n0.678987 0.754067 0.299835 O\n0.245933 0.321013 0.200165 O\n0.321013 0.245933 0.700165 O\n0.754067 0.678987 0.799835 O\n0.734399 0.068967 0.933628 O\n0.931033 0.265601 0.566372 O\n",
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{
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{
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{
"id": "mp-1018132",
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{
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"structure_string": "Yb8 Cu8 O20\n1.0\n3.493348 0.000000 0.000000\n0.000000 10.482153 0.000000\n0.000000 0.000000 12.570776\nYb Cu O\n8 8 20\ndirect\n0.318338 0.546455 0.832458 Yb\n0.681662 0.453545 0.332458 Yb\n0.181662 0.046455 0.832458 Yb\n0.818338 0.953545 0.332458 Yb\n0.323080 0.703921 0.500100 Yb\n0.676920 0.296079 0.000100 Yb\n0.176920 0.203921 0.500100 Yb\n0.823080 0.796079 0.000100 Yb\n0.860652 0.761789 0.713636 Cu\n0.139348 0.238211 0.213636 Cu\n0.639348 0.261789 0.713636 Cu\n0.360652 0.738211 0.213636 Cu\n0.856715 0.488295 0.615738 Cu\n0.143285 0.511705 0.115738 Cu\n0.643285 0.988295 0.615738 Cu\n0.356715 0.011705 0.115738 Cu\n0.323437 0.938915 0.983202 O\n0.676563 0.061085 0.483202 O\n0.176563 0.438915 0.983202 O\n0.823437 0.561085 0.483202 O\n0.666896 0.919260 0.753441 O\n0.333104 0.080740 0.253441 O\n0.833104 0.419260 0.753441 O\n0.166896 0.580740 0.253441 O\n0.140591 0.624120 0.665696 O\n0.859409 0.375880 0.165696 O\n0.359409 0.124120 0.665696 O\n0.640591 0.875880 0.165696 O\n0.841156 0.831423 0.575430 O\n0.158844 0.168577 0.075430 O\n0.658844 0.331423 0.575430 O\n0.341156 0.668577 0.075430 O\n0.320928 0.810764 0.345699 O\n0.679072 0.189236 0.845699 O\n0.179072 0.310764 0.345699 O\n0.820928 0.689236 0.845699 O\n",
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{
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"structure_string": "La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n",
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"chemical_system": "La-Ni",
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"volume": 572.4909383613596,
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"formula_full": "La14 Ni6",
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"updated_at": "2021-11-28T01:34:31.962000Z",
"spacegroup": 186
},
{
"id": "mp-1225940",
"created_at": "2022-09-04T14:39:07.083417Z",
"structure_string": "K60 Ga18 As38\n1.0\n0.000712 0.000314 15.835991\n-8.480010 14.686088 -5.278755\n-8.479207 -14.685834 -5.279346\nK Ga As\n60 18 38\ndirect\n0.586319 0.116887 0.393131 K\n0.253391 0.116589 0.393493 K\n0.920596 0.116916 0.393122 K\n0.803727 0.276261 0.883157 K\n0.469419 0.276278 0.883152 K\n0.136829 0.276986 0.883481 K\n0.859941 0.606487 0.723080 K\n0.527635 0.606903 0.723825 K\n0.193267 0.606886 0.723794 K\n0.080350 0.883112 0.606870 K\n0.746066 0.883086 0.606880 K\n0.413275 0.883412 0.606505 K\n0.862942 0.723744 0.116849 K\n0.529835 0.723012 0.116521 K\n0.197253 0.723726 0.116852 K\n0.806724 0.393512 0.276922 K\n0.473404 0.393118 0.276209 K\n0.139033 0.393096 0.276178 K\n0.749885 0.333093 0.666624 K\n0.416721 0.333360 0.666856 K\n0.083296 0.333348 0.666573 K\n0.916780 0.666905 0.333373 K\n0.583370 0.666649 0.333424 K\n0.249950 0.666643 0.333149 K\n0.698356 0.008466 0.818650 K\n0.353194 0.008521 0.818716 K\n0.023974 0.009336 0.813142 K\n0.014722 0.803754 0.990645 K\n0.689805 0.810133 0.991493 K\n0.344655 0.810196 0.991456 K\n0.534458 0.181296 0.189836 K\n0.210997 0.186813 0.196182 K\n0.879664 0.181381 0.189897 K\n0.968306 0.991532 0.181344 K\n0.642698 0.990669 0.186871 K\n0.313475 0.991483 0.181289 K\n0.651940 0.196239 0.009344 K\n0.322009 0.189807 0.008541 K\n0.976864 0.189870 0.008510 K\n0.132212 0.818703 0.810165 K\n0.787003 0.818623 0.810102 K\n0.455661 0.813176 0.803806 K\n0.975104 0.064557 0.610900 K\n0.308659 0.064460 0.611861 K\n0.642196 0.064388 0.611796 K\n0.244223 0.547408 0.935555 K\n0.577845 0.547382 0.935614 K\n0.910578 0.546249 0.935463 K\n0.030370 0.388103 0.452497 K\n0.364166 0.389002 0.453568 K\n0.696712 0.388019 0.452478 K\n0.358011 0.935541 0.388138 K\n0.691569 0.935447 0.389101 K\n0.024464 0.935610 0.388203 K\n0.088820 0.452619 0.064387 K\n0.422444 0.452589 0.064443 K\n0.756092 0.453749 0.064538 K\n0.302498 0.610994 0.546435 K\n0.636293 0.611896 0.547499 K\n0.969960 0.611981 0.547523 K\n0.767609 0.775176 0.280442 Ga\n0.435893 0.774781 0.280244 Ga\n0.101622 0.775397 0.279309 Ga\n0.661126 0.505561 0.225253 Ga\n0.326211 0.503989 0.224646 Ga\n0.992444 0.505292 0.224819 Ga\n0.822249 0.720661 0.496022 Ga\n0.487175 0.719530 0.494715 Ga\n0.155606 0.719722 0.494474 Ga\n0.899056 0.224823 0.719556 Ga\n0.565046 0.224604 0.720693 Ga\n0.230774 0.225219 0.719756 Ga\n0.005540 0.494439 0.774747 Ga\n0.674222 0.494708 0.775179 Ga\n0.340456 0.496011 0.775354 Ga\n0.844418 0.279340 0.503980 Ga\n0.511063 0.280279 0.505527 Ga\n0.179492 0.280470 0.505285 Ga\n0.785477 0.882716 0.228047 As\n0.454846 0.882450 0.227944 As\n0.120029 0.883437 0.226635 As\n0.572321 0.345595 0.117584 As\n0.236522 0.343278 0.116663 As\n0.902744 0.345325 0.117323 As\n0.893357 0.773334 0.656757 As\n0.557451 0.771921 0.654679 As\n0.226830 0.772044 0.654469 As\n0.881189 0.117286 0.771954 As\n0.546639 0.116566 0.773366 As\n0.211820 0.117547 0.772055 As\n0.094346 0.654402 0.882414 As\n0.763923 0.654676 0.882678 As\n0.430143 0.656723 0.883338 As\n0.773308 0.226666 0.343243 As\n0.439835 0.227957 0.345530 As\n0.109214 0.228078 0.345320 As\n0.844087 0.835072 0.446671 As\n0.510099 0.834606 0.446227 As\n0.177001 0.835097 0.445742 As\n0.675493 0.611629 0.165310 As\n0.341949 0.610680 0.164887 As\n0.009049 0.611625 0.164923 As\n0.731157 0.554254 0.389344 As\n0.397327 0.553333 0.388394 As\n0.063787 0.553765 0.388395 As\n0.822580 0.164927 0.553330 As\n0.489666 0.164903 0.554257 As\n0.156568 0.165394 0.553772 As\n0.991174 0.388369 0.834688 As\n0.657618 0.388376 0.835077 As\n0.324717 0.389320 0.835113 As\n0.935509 0.445746 0.610658 As\n0.602878 0.446234 0.611602 As\n0.269338 0.446666 0.611605 As\n0.833334 0.000005 -0.000000 As\n0.333331 0.000002 -0.000001 As\n",
"nsites": 116,
"nelements": 3,
"elements": [
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"Ga",
"As"
],
"chemical_system": "As-Ga-K",
"density": 2.7147406310125035,
"density_atomic": 0.029411470055174808,
"volume": 3944.039511877114,
"volume_molar": 20.475483709935926,
"formula_full": "K60 Ga18 As38",
"formula_reduced": "K30Ga9As19",
"formula_anonymous": "A9B19C30",
"energy": -353.81773106,
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"band_gap": 0.1837999999999999,
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"total_magnetization": 3.51e-05,
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"updated_at": "2021-11-28T01:34:27.431000Z",
"spacegroup": 148
},
{
"id": "mp-1233738",
"created_at": "2022-09-04T14:39:20.908633Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.325144 -0.119943 -0.276994\n-0.130433 6.839087 -0.037106\n-0.477265 -0.057634 10.969773\nMg Zn Se O\n1 4 8 20\ndirect\n0.941413 0.302635 0.615667 Mg\n0.752414 0.968235 0.911005 Zn\n0.346742 0.521285 0.562623 Zn\n0.235739 0.001109 0.046990 Zn\n0.781848 0.551492 0.412800 Zn\n0.972091 0.380467 0.874030 Se\n0.487098 0.145612 0.661735 Se\n0.983059 0.834977 0.669534 Se\n0.450265 0.615051 0.858496 Se\n0.937408 0.641333 0.148188 Se\n0.448121 0.883933 0.342837 Se\n0.015205 0.131140 0.340257 Se\n0.494103 0.380051 0.169289 Se\n0.839190 0.008385 0.588661 O\n0.212928 0.521802 0.934535 O\n0.243531 0.989996 0.425748 O\n0.678124 0.537502 0.084690 O\n0.256734 0.278824 0.666762 O\n0.612066 0.188351 0.805939 O\n0.823914 0.761021 0.781780 O\n0.355134 0.683291 0.716003 O\n0.862451 0.736358 0.282363 O\n0.318719 0.808806 0.208874 O\n0.129268 0.206940 0.216548 O\n0.659114 0.326972 0.296866 O\n0.044379 0.334475 0.437859 O\n0.501930 0.172740 0.083715 O\n0.941179 0.846171 0.058127 O\n0.474258 0.664915 0.426920 O\n0.959192 0.620062 0.571549 O\n0.455314 0.839508 0.934407 O\n0.037266 0.131994 0.913231 O\n0.614387 0.336416 0.583222 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Se-Zn",
"density": 4.340785015968321,
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"volume": 473.4392710340938,
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"formula_full": "Mg1 Zn4 Se8 O20",
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"updated_at": "2021-11-28T01:34:42.001000Z",
"spacegroup": 1
}
]
}