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{
"id": "mp-542044",
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"structure_string": "Zr22 Sb36\n1.0\n6.795862 0.000000 -0.760983\n-0.085213 6.795327 -0.760983\n-0.007178 -0.007268 30.661155\nSb Zr\n36 22\ndirect\n0.115134 0.776393 0.915393 Sb\n0.861000 0.884866 0.084607 Sb\n0.223607 0.199742 0.084607 Sb\n0.949742 0.473607 0.584607 Sb\n0.634866 0.111000 0.584607 Sb\n0.800258 0.139000 0.915393 Sb\n0.889000 0.050258 0.415393 Sb\n0.526393 0.365134 0.415393 Sb\n0.900368 0.408335 0.138684 Sb\n0.269651 0.099632 0.861316 Sb\n0.591665 0.761684 0.861316 Sb\n0.511684 0.841665 0.361316 Sb\n0.849632 0.519651 0.361316 Sb\n0.238316 0.730349 0.138684 Sb\n0.480349 0.488316 0.638684 Sb\n0.158335 0.150368 0.638684 Sb\n0.198911 0.557191 0.807342 Sb\n0.749849 0.801089 0.192658 Sb\n0.442809 0.391569 0.192658 Sb\n0.141569 0.692809 0.692658 Sb\n0.551089 -0.000151 0.692658 Sb\n0.608431 0.250151 0.807342 Sb\n1.000151 0.858431 0.307342 Sb\n0.307191 0.448911 0.307342 Sb\n0.669577 0.239468 0.030018 Sb\n0.209450 0.330423 0.969982 Sb\n0.760532 0.639559 0.969982 Sb\n0.389559 0.010532 0.469982 Sb\n0.080423 0.459450 0.469982 Sb\n0.360441 0.790550 0.030018 Sb\n0.540550 0.610441 0.530018 Sb\n0.989468 0.919577 0.530018 Sb\n0.875000 0.282381 0.250000 Sb\n0.032381 0.125000 0.750000 Sb\n0.717619 0.625000 0.750000 Sb\n0.375000 0.967619 0.250000 Sb\n0.362913 0.362913 0.725825 Zr\n0.637087 0.637087 0.274175 Zr\n0.387087 0.887087 0.774175 Zr\n0.112913 0.612913 0.225825 Zr\n0.088939 0.088939 0.177878 Zr\n0.911061 0.911061 0.822122 Zr\n0.661061 0.161061 0.322122 Zr\n0.838939 0.338939 0.677878 Zr\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 Zr\n0.452173 0.452173 0.904345 Zr\n0.547827 0.547827 0.095655 Zr\n0.297827 0.797827 0.595655 Zr\n0.202173 0.702173 0.404345 Zr\n0.566751 0.066751 0.133503 Zr\n0.933249 0.433249 0.866497 Zr\n0.183249 0.183249 0.366497 Zr\n0.816751 0.816751 0.633503 Zr\n0.273981 0.273981 0.547961 Zr\n0.726019 0.726019 0.452039 Zr\n0.476019 0.976019 0.952039 Zr\n0.023981 0.523981 0.047961 Zr\n",
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"spacegroup": 122
},
{
"id": "mp-1228811",
"created_at": "2022-09-04T14:47:02.436991Z",
"structure_string": "B11 Rh18\n1.0\n5.535408 0.000000 0.000000\n-0.051793 6.919309 0.000000\n-0.727902 -3.279696 8.559186\nB Rh\n11 18\ndirect\n0.649577 0.957180 0.456166 B\n0.353622 0.043350 0.545980 B\n0.983565 0.622028 0.185964 B\n0.018997 0.376706 0.808638 B\n0.908999 0.903536 0.779524 B\n0.093937 0.097881 0.222412 B\n0.537754 0.231608 0.941188 B\n0.462260 0.767987 0.058289 B\n0.790008 0.233302 0.269456 B\n0.211107 0.760012 0.726199 B\n0.846173 0.473531 0.454508 B\n0.740313 0.525715 0.973549 Rh\n0.258002 0.473833 0.023412 Rh\n0.574246 0.854934 0.870054 Rh\n0.424813 0.144976 0.129757 Rh\n0.849349 0.560513 0.691081 Rh\n0.150713 0.445025 0.312369 Rh\n0.459272 0.742498 0.543903 Rh\n0.536368 0.257913 0.454508 Rh\n0.338992 0.478628 0.729336 Rh\n0.654133 0.525873 0.268347 Rh\n0.896651 0.184773 0.034604 Rh\n0.104185 0.816793 0.965623 Rh\n0.724067 0.145440 0.720958 Rh\n0.276868 0.853986 0.280368 Rh\n0.231736 0.097588 0.769667 Rh\n0.769025 0.900182 0.229136 Rh\n0.955808 0.800526 0.518403 Rh\n0.041461 0.196681 0.484600 Rh\n",
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{
"id": "mp-760747",
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"structure_string": "Ti11 O18\n1.0\n5.524177 0.000000 0.000000\n-0.829183 7.462566 0.000000\n-2.337815 -3.727192 7.619245\nTi O\n11 18\ndirect\n0.695232 0.653128 0.997812 Ti\n0.321853 0.861197 0.000832 Ti\n0.638871 0.179236 0.682397 Ti\n0.025343 0.485797 0.666843 Ti\n0.314526 0.337115 0.003931 Ti\n0.967907 0.011214 0.326326 Ti\n0.364823 0.320886 0.337028 Ti\n0.643528 0.688679 0.670687 Ti\n0.024842 0.982538 0.663896 Ti\n0.365293 0.817050 0.332478 Ti\n0.963256 0.497987 0.316662 Ti\n0.394457 0.649961 0.791253 O\n0.942707 0.688849 0.876180 O\n0.592413 0.364525 0.890470 O\n0.060663 0.310862 0.436676 O\n0.715977 0.967919 0.748839 O\n0.043737 0.289864 0.773161 O\n0.628596 0.374259 0.566108 O\n0.269647 0.039039 0.891661 O\n0.271008 0.020886 0.539742 O\n0.731099 0.981123 0.457618 O\n0.698678 0.947539 0.113618 O\n0.371845 0.625072 0.441090 O\n0.962502 0.708732 0.229162 O\n0.270652 0.019228 0.229916 O\n0.937999 0.684379 0.559872 O\n0.398405 0.640866 0.102912 O\n0.092642 0.332120 0.135014 O\n0.600508 0.365448 0.217818 O\n",
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{
"id": "mp-1229215",
"created_at": "2022-09-04T14:39:34.995508Z",
"structure_string": "Al22 O36\n1.0\n22.860096 0.000000 0.000000\n0.000000 5.651388 0.000000\n0.000000 2.820728 4.910084\nAl O\n22 36\ndirect\n0.524661 0.333297 0.333661 Al\n0.475339 0.666703 0.666339 Al\n0.024661 0.666703 0.666339 Al\n0.975339 0.333297 0.333661 Al\n0.606773 0.832649 0.333840 Al\n0.606866 0.832886 0.832484 Al\n0.606996 0.334723 0.832056 Al\n0.393227 0.167351 0.666160 Al\n0.393134 0.167114 0.167516 Al\n0.393004 0.665277 0.167944 Al\n0.106773 0.167351 0.666160 Al\n0.106866 0.167114 0.167516 Al\n0.106996 0.665277 0.167944 Al\n0.893227 0.832649 0.333840 Al\n0.893134 0.832886 0.832484 Al\n0.893004 0.334723 0.832056 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.675397 0.331956 0.331666 Al\n0.324603 0.668044 0.668334 Al\n0.175397 0.668044 0.668334 Al\n0.824603 0.331956 0.331666 Al\n0.640445 0.999999 0.000417 O\n0.359555 0.000001 0.999583 O\n0.140445 0.000001 0.999583 O\n0.859555 0.999999 0.000417 O\n0.549534 0.157815 0.684799 O\n0.549352 0.157283 0.157552 O\n0.549437 0.685087 0.157824 O\n0.450466 0.842185 0.315201 O\n0.450648 0.842717 0.842448 O\n0.450563 0.314913 0.842176 O\n0.049534 0.842185 0.315201 O\n0.049352 0.842717 0.842448 O\n0.049437 0.314913 0.842176 O\n0.950466 0.157815 0.684799 O\n0.950648 0.157283 0.157552 O\n0.950563 0.685087 0.157824 O\n0.555629 0.666385 0.666239 O\n0.444371 0.333615 0.333761 O\n0.055629 0.333615 0.333761 O\n0.944371 0.666385 0.666239 O\n0.644453 0.501274 0.998037 O\n0.645172 0.501255 0.500852 O\n0.644473 0.996654 0.501887 O\n0.355547 0.498726 0.001963 O\n0.354828 0.498745 0.499148 O\n0.355527 0.003346 0.498113 O\n0.144453 0.498726 0.001963 O\n0.145172 0.498745 0.499148 O\n0.144473 0.003346 0.498113 O\n0.855547 0.501274 0.998037 O\n0.854828 0.501255 0.500852 O\n0.855527 0.996654 0.501887 O\n0.750000 0.709403 0.589451 O\n0.250000 0.290597 0.410549 O\n0.750000 0.318056 0.325406 O\n0.250000 0.681944 0.674594 O\n",
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{
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"structure_string": "Dy22 Ge36\n1.0\n0.000000 6.976694 31.904640\n2.855151 0.000000 31.904640\n2.855152 6.976694 0.000000\nDy Ge\n22 36\ndirect\n0.089549 0.092499 0.924526 Dy\n0.893426 0.924526 0.092499 Dy\n0.157501 0.160451 0.356574 Dy\n0.325474 0.356574 0.160451 Dy\n0.641376 0.632176 0.355611 Dy\n0.370837 0.355611 0.632176 Dy\n0.617824 0.608624 0.879163 Dy\n0.894389 0.879163 0.608624 Dy\n0.517002 0.572299 0.476826 Dy\n0.433874 0.476826 0.572299 Dy\n0.677701 0.732998 0.816126 Dy\n0.773174 0.816126 0.732998 Dy\n0.157103 0.206086 0.840375 Dy\n0.796436 0.840375 0.206086 Dy\n0.043914 0.092897 0.453564 Dy\n0.409625 0.453564 0.092897 Dy\n0.018331 0.981669 0.981669 Dy\n0.268331 0.231669 0.231669 Dy\n0.726688 0.725436 0.285822 Dy\n0.262054 0.285822 0.725436 Dy\n0.524564 0.523312 0.987946 Dy\n0.964178 0.987946 0.523312 Dy\n0.636925 0.544902 0.469466 Ge\n0.348707 0.469466 0.544902 Ge\n0.705098 0.613075 0.901293 Ge\n0.780534 0.901293 0.613075 Ge\n0.390577 0.244360 0.771788 Ge\n0.593275 0.771788 0.244360 Ge\n0.005640 0.859423 0.656725 Ge\n0.478212 0.656725 0.859423 Ge\n0.259543 0.958625 0.442297 Ge\n0.339534 0.442297 0.958625 Ge\n0.291375 0.990457 0.910466 Ge\n0.807703 0.910466 0.990457 Ge\n0.118452 0.289008 0.221450 Ge\n0.371091 0.221450 0.289008 Ge\n0.960992 0.131548 0.878909 Ge\n0.028550 0.878909 0.131548 Ge\n0.282909 0.174451 0.838662 Ge\n0.703979 0.838662 0.174451 Ge\n0.075549 0.967091 0.546021 Ge\n0.411338 0.546021 0.967091 Ge\n0.710282 0.644299 0.491305 Ge\n0.154114 0.491305 0.644299 Ge\n0.605701 0.539718 0.095886 Ge\n0.758695 0.095886 0.539718 Ge\n0.022422 0.206354 0.316801 Ge\n0.454423 0.316801 0.206354 Ge\n0.043646 0.227578 0.795577 Ge\n0.933199 0.795577 0.227578 Ge\n0.072744 0.008878 0.129183 Ge\n0.789195 0.129183 0.008878 Ge\n0.241122 0.177256 0.460805 Ge\n0.120817 0.460805 0.177256 Ge\n0.627892 0.378086 0.556761 Ge\n0.437262 0.556761 0.378086 Ge\n0.871914 0.622108 0.812738 Ge\n0.693239 0.812738 0.622108 Ge\n",
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{
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"structure_string": "Cu18 S11\n1.0\n-3.839476 0.000000 0.000000\n1.901705 3.350729 0.000000\n-0.708252 -1.535395 -35.053640\nCu S\n18 11\ndirect\n0.032294 0.060847 0.080752 Cu\n0.318772 0.724190 0.152520 Cu\n0.583100 0.907637 0.217079 Cu\n0.829240 0.546169 0.256492 Cu\n0.078073 0.141792 0.335949 Cu\n0.192654 0.380050 0.402372 Cu\n0.520205 0.039950 0.439030 Cu\n0.850555 0.696585 0.524411 Cu\n0.881181 0.766999 0.652740 Cu\n0.242400 0.491178 0.745135 Cu\n0.206933 0.407319 0.604327 Cu\n0.567179 0.131187 0.696657 Cu\n0.609319 0.225072 0.837269 Cu\n0.995169 0.986030 0.931331 Cu\n0.937773 0.868520 0.791115 Cu\n0.322721 0.631138 0.885654 Cu\n0.335295 0.672988 0.965981 Cu\n0.677560 0.366886 0.999519 Cu\n0.012448 0.035305 0.003903 S\n0.365389 0.729416 0.089935 S\n0.711094 0.454794 0.183919 S\n0.483302 0.958660 0.368410 S\n0.140224 0.205916 0.273926 S\n0.852036 0.704712 0.458161 S\n0.547443 0.094158 0.630566 S\n0.185896 0.371586 0.541270 S\n0.908856 0.819751 0.722709 S\n0.649227 0.297214 0.902426 S\n0.273845 0.548320 0.812988 S\n",
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{
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"structure_string": "Mg18 Al11\n1.0\n7.488271 5.222066 0.000000\n-7.488271 5.222066 0.000000\n0.000000 5.197956 7.558889\nMg Al\n18 11\ndirect\n0.998273 0.998273 0.001528 Mg\n0.316276 0.603311 0.999679 Mg\n0.997707 0.345878 0.000490 Mg\n0.345878 0.997707 0.000490 Mg\n0.603311 0.316276 0.999679 Mg\n0.367427 0.367427 0.819674 Mg\n0.689964 0.689964 0.711048 Mg\n0.602548 0.000026 0.683404 Mg\n0.000026 0.602548 0.683404 Mg\n0.998906 0.998906 0.654228 Mg\n0.398585 0.717566 0.600666 Mg\n0.717566 0.398585 0.600666 Mg\n0.000240 0.316658 0.398425 Mg\n0.316658 0.000240 0.398425 Mg\n0.654039 0.654039 0.345367 Mg\n0.286758 0.683800 0.316113 Mg\n0.683800 0.286758 0.316113 Mg\n0.397815 0.397815 0.286332 Mg\n0.633973 0.815281 0.001333 Al\n0.815281 0.633973 0.001333 Al\n0.817744 0.184484 0.815369 Al\n0.184484 0.817744 0.815369 Al\n0.180242 0.367576 0.625856 Al\n0.367576 0.180242 0.625856 Al\n0.812215 0.997768 0.370723 Al\n0.997768 0.812215 0.370723 Al\n0.634463 0.999025 0.184940 Al\n0.999025 0.634463 0.184940 Al\n0.181452 0.181452 0.187828 Al\n",
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"volume_molar": 19.69591044584463,
"formula_full": "Ba24 In19 N11",
"formula_reduced": "Ba24In19N11",
"formula_anonymous": "A11B19C24",
"energy": -211.50605789,
"energy_per_atom": -3.916778849814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.53505789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6295971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.289000Z",
"spacegroup": 8
}
]
}