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{
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{
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Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Bi-Cd",
"density": 6.608020661817983,
"density_atomic": 0.024117298964820257,
"volume": 7131.810251674337,
"volume_molar": 24.97021233092668,
"formula_full": "Ba84 Cd16 Bi72",
"formula_reduced": "Ba21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
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"total_magnetization": 0.0013014,
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"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
},
{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
"structure_string": "Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 0.203951 H\n0.430589 0.953454 0.703951 H\n0.992969 0.167102 0.622261 H\n0.992969 0.332898 0.122261 H\n0.007031 0.832898 0.377739 H\n0.007031 0.667102 0.877739 H\n0.131581 0.131234 0.592369 H\n0.131581 0.368766 0.092369 H\n0.868419 0.868766 0.407631 H\n0.868419 0.631234 0.907631 H\n0.204086 0.090025 0.482951 H\n0.204086 0.409975 0.982951 H\n0.795914 0.909975 0.517049 H\n0.795914 0.590025 0.017049 H\n0.998560 0.067715 0.463410 H\n0.998560 0.432285 0.963410 H\n0.001440 0.932285 0.536590 H\n0.001440 0.567715 0.036590 H\n0.208539 0.017376 0.603181 H\n0.208539 0.482624 0.103181 H\n0.791461 0.982624 0.396819 H\n0.791461 0.517376 0.896819 H\n0.144748 0.990585 0.680457 H\n0.144748 0.509415 0.180457 H\n0.855252 0.009415 0.319543 H\n0.855252 0.490585 0.819543 H\n0.582498 0.269419 0.782133 C\n0.582498 0.230581 0.282133 C\n0.417502 0.730581 0.217867 C\n0.417502 0.769419 0.717867 C\n0.700984 0.061801 0.613688 C\n0.700984 0.438199 0.113688 C\n0.299016 0.938199 0.386312 C\n0.299016 0.561801 0.886312 C\n0.187658 0.139416 0.934399 C\n0.187658 0.360584 0.434399 C\n0.812342 0.860584 0.065601 C\n0.812342 0.639416 0.565601 C\n0.814169 0.432940 0.574897 C\n0.814169 0.067060 0.074897 C\n0.185831 0.567060 0.425103 C\n0.185831 0.932940 0.925103 C\n0.582448 0.126565 0.561095 S\n0.582448 0.373435 0.061095 S\n0.417552 0.873435 0.438905 S\n0.417552 0.626565 0.938905 S\n0.231514 0.211980 0.939039 S\n0.231514 0.288020 0.439039 S\n0.768486 0.788020 0.060961 S\n0.768486 0.711980 0.560961 S\n0.974011 0.401122 0.703225 S\n0.974011 0.098878 0.203225 S\n0.025989 0.598878 0.296775 S\n0.025989 0.901122 0.796775 S\n0.892403 0.264622 0.604859 O\n0.892403 0.235378 0.104859 O\n0.107597 0.735378 0.395141 O\n0.107597 0.764622 0.895141 O\n0.447935 0.432039 0.755786 O\n0.447935 0.067961 0.255786 O\n0.552065 0.567961 0.244214 O\n0.552065 0.932039 0.744214 O\n0.129990 0.157486 0.644555 O\n0.129990 0.342514 0.144555 O\n0.870010 0.842514 0.355445 O\n0.870010 0.657486 0.855445 O\n0.541168 0.146697 0.643168 O\n0.541168 0.353303 0.143168 O\n0.458832 0.853303 0.356832 O\n0.458832 0.646697 0.856832 O\n0.732610 0.155459 0.546454 O\n0.732610 0.344541 0.046454 O\n0.267390 0.844541 0.453546 O\n0.267390 0.655459 0.953546 O\n0.411975 0.113407 0.462996 O\n0.411975 0.386593 0.962996 O\n0.588025 0.886593 0.537004 O\n0.588025 0.613407 0.037004 O\n0.443797 0.216089 0.987884 O\n0.443797 0.283911 0.487884 O\n0.556203 0.783911 0.012116 O\n0.556203 0.716089 0.512116 O\n0.144413 0.232272 0.002963 O\n0.144413 0.267728 0.502963 O\n0.855587 0.767728 0.997037 O\n0.855587 0.732272 0.497037 O\n0.132127 0.227899 0.829530 O\n0.132127 0.272101 0.329530 O\n0.867873 0.772101 0.170470 O\n0.867873 0.727899 0.670470 O\n0.097995 0.444089 0.766679 O\n0.097995 0.055911 0.266679 O\n0.902005 0.555911 0.233321 O\n0.902005 0.944089 0.733321 O\n0.079406 0.360524 0.676532 O\n0.079406 0.139476 0.176532 O\n0.920594 0.639476 0.323468 O\n0.920594 0.860524 0.823468 O\n0.837808 0.380606 0.738366 O\n0.837808 0.119394 0.238366 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F\n0.004635 0.629611 0.601237 F\n0.701495 0.396233 0.504937 F\n0.701495 0.103767 0.004937 F\n0.298505 0.603767 0.495063 F\n0.298505 0.896233 0.995063 F\n0.696138 0.468809 0.586740 F\n0.696138 0.031191 0.086740 F\n0.303862 0.531191 0.413260 F\n0.303862 0.968809 0.913260 F\n0.922471 0.457473 0.536741 F\n0.922471 0.042527 0.036741 F\n0.077529 0.542527 0.463259 F\n0.077529 0.957473 0.963259 F\n",
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"elements": [
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"C",
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],
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"density": 3.554634735065107,
"density_atomic": 0.06815106462895767,
"volume": 2523.8050342491124,
"volume_molar": 8.836458818049287,
"formula_full": "Hg16 H36 C16 S12 O56 F36",
"formula_reduced": "Hg4H9C4S3O14F9",
"formula_anonymous": "A3B4C4D9E9F14",
"energy": -907.95206114,
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"formation_energy": null,
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"energy_uncorrected": -852.84806114,
"band_gap": 3.0538,
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"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
"id": "mp-1197314",
"created_at": "2022-09-04T14:41:36.840869Z",
"structure_string": "Si12 Bi4 H108 C40 Cl8\n1.0\n9.275581 0.000000 0.000000\n-0.343159 16.194200 0.000000\n-3.429635 -7.856763 14.722946\nSi Bi H C Cl\n12 4 108 40 8\ndirect\n0.054224 0.272232 0.212890 Si\n0.945776 0.727769 0.787110 Si\n0.800236 0.108401 0.169701 Si\n0.199764 0.891599 0.830299 Si\n0.766383 0.325780 0.294710 Si\n0.233617 0.674219 0.705290 Si\n0.374527 0.264151 0.740594 Si\n0.625473 0.735849 0.259406 Si\n0.706742 0.365062 0.847920 Si\n0.293258 0.634938 0.152080 Si\n0.645612 0.141282 0.716953 Si\n0.354388 0.858718 0.283047 Si\n0.020060 0.246752 0.395464 Bi\n0.979940 0.753248 0.604536 Bi\n0.598466 0.259997 0.604407 Bi\n0.401534 0.740003 0.395593 Bi\n0.161678 0.427496 0.353583 H\n0.838322 0.572504 0.646417 H\n0.264927 0.335584 0.354030 H\n0.735073 0.664416 0.645970 H\n0.284780 0.382944 0.281803 H\n0.715220 0.617056 0.718197 H\n0.216503 0.144379 0.185486 H\n0.783497 0.855621 0.814514 H\n0.084294 0.120249 0.083012 H\n0.915706 0.879751 0.916988 H\n0.239577 0.206841 0.124742 H\n0.760423 0.793159 0.875258 H\n0.898168 0.270467 0.074175 H\n0.101832 0.729533 0.925825 H\n0.922295 0.384927 0.167951 H\n0.077705 0.615073 0.832049 H\n0.069729 0.343872 0.113778 H\n0.930271 0.656128 0.886222 H\n0.670447 0.331521 0.149182 H\n0.329553 0.668479 0.850818 H\n0.550166 0.251782 0.159529 H\n0.449834 0.748218 0.840471 H\n0.549266 0.374471 0.223840 H\n0.450734 0.625529 0.776160 H\n0.946945 0.461664 0.421938 H\n0.053055 0.538336 0.578062 H\n0.926664 0.467841 0.318714 H\n0.073336 0.532159 0.681286 H\n0.784284 0.497735 0.378855 H\n0.215716 0.502265 0.621145 H\n0.599412 0.248954 0.350646 H\n0.400588 0.751046 0.649354 H\n0.743238 0.329241 0.443208 H\n0.256762 0.670759 0.556792 H\n0.595282 0.371576 0.397049 H\n0.404718 0.628424 0.602951 H\n0.639105 0.083586 0.261586 H\n0.360895 0.916414 0.738414 H\n0.540641 0.128597 0.191146 H\n0.459359 0.871403 0.808854 H\n0.572231 0.009936 0.142703 H\n0.427769 0.990064 0.857297 H\n0.017105 0.016461 0.143070 H\n0.982895 0.983539 0.856930 H\n0.944242 0.011436 0.230146 H\n0.055758 0.988564 0.769854 H\n0.847321 0.944909 0.114779 H\n0.152679 0.055091 0.885221 H\n0.687714 0.024578 0.003716 H\n0.312286 0.975422 0.996284 H\n0.670927 0.145855 0.048300 H\n0.329073 0.854145 0.951700 H\n0.842143 0.105030 0.026239 H\n0.157857 0.894970 0.973761 H\n0.784841 0.114539 0.593927 H\n0.215159 0.885461 0.406073 H\n0.906854 0.170371 0.703697 H\n0.093146 0.829629 0.296303 H\n0.839059 0.049189 0.650836 H\n0.160941 0.950811 0.349164 H\n0.393900 0.043879 0.656201 H\n0.606100 0.956121 0.343799 H\n0.466683 0.039899 0.565990 H\n0.533317 0.960101 0.434010 H\n0.538343 0.975511 0.622648 H\n0.461657 0.024489 0.377352 H\n0.790611 0.178751 0.873419 H\n0.209389 0.821249 0.126581 H\n0.603511 0.132461 0.853639 H\n0.396489 0.867539 0.146361 H\n0.732240 0.057058 0.803635 H\n0.267760 0.942942 0.196365 H\n0.930884 0.288294 0.875807 H\n0.069116 0.711706 0.124193 H\n0.956623 0.345551 0.810387 H\n0.043377 0.654449 0.189613 H\n0.969703 0.411723 0.929078 H\n0.030297 0.588277 0.070922 H\n0.537281 0.392024 0.953423 H\n0.462719 0.607976 0.046577 H\n0.664556 0.313591 0.960589 H\n0.335444 0.686409 0.039411 H\n0.725198 0.435516 0.013847 H\n0.274802 0.564484 0.986153 H\n0.732745 0.482380 0.791597 H\n0.267255 0.517620 0.208403 H\n0.583231 0.501217 0.846452 H\n0.416769 0.498783 0.153548 H\n0.769558 0.534857 0.912102 H\n0.230442 0.465143 0.087898 H\n0.338335 0.134782 0.780111 H\n0.661665 0.865218 0.219889 H\n0.384991 0.245092 0.879943 H\n0.615009 0.754908 0.120057 H\n0.203182 0.212430 0.807865 H\n0.796818 0.787570 0.192135 H\n0.378986 0.430605 0.859370 H\n0.621014 0.569395 0.140630 H\n0.335636 0.419112 0.747512 H\n0.664364 0.580888 0.252488 H\n0.199827 0.379177 0.786982 H\n0.800173 0.620823 0.213018 H\n0.259491 0.227804 0.577294 H\n0.740509 0.772196 0.422706 H\n0.256096 0.123483 0.588210 H\n0.743904 0.876517 0.411790 H\n0.132289 0.205127 0.630833 H\n0.867711 0.794873 0.369167 H\n0.900170 0.232474 0.254565 C\n0.099830 0.767526 0.745435 C\n0.202814 0.362837 0.310802 C\n0.797186 0.637163 0.689198 C\n0.157123 0.175455 0.145222 C\n0.842877 0.824545 0.854778 C\n0.977096 0.322792 0.135299 C\n0.022904 0.677208 0.864701 C\n0.620677 0.319431 0.196871 C\n0.379323 0.680569 0.803129 C\n0.867355 0.449160 0.359207 C\n0.132645 0.550840 0.640793 C\n0.668623 0.316415 0.378569 C\n0.331377 0.683585 0.621431 C\n0.621455 0.081417 0.194924 C\n0.378545 0.918583 0.805076 C\n0.914938 0.012215 0.164828 C\n0.085062 0.987785 0.835172 C\n0.746062 0.095434 0.051184 C\n0.253938 0.904566 0.948816 C\n0.583041 0.262297 0.740868 C\n0.416959 0.737703 0.259132 C\n0.808874 0.118406 0.661703 C\n0.191126 0.881594 0.338297 C\n0.496093 0.041743 0.632582 C\n0.503907 0.958257 0.367418 C\n0.697875 0.127076 0.822425 C\n0.302125 0.872924 0.177575 C\n0.909955 0.349767 0.866254 C\n0.090045 0.650233 0.133746 C\n0.652127 0.377156 0.953430 C\n0.347873 0.622844 0.046570 C\n0.695433 0.481340 0.848376 C\n0.304567 0.518660 0.151624 C\n0.322046 0.208764 0.808885 C\n0.677954 0.791236 0.191115 C\n0.319070 0.385491 0.788705 C\n0.680930 0.614509 0.211295 C\n0.247265 0.198560 0.622849 C\n0.752735 0.801440 0.377151 C\n0.238404 0.157575 0.361188 Cl\n0.761596 0.842425 0.638812 Cl\n0.880617 0.119811 0.406881 Cl\n0.119383 0.880189 0.593119 Cl\n0.471222 0.395673 0.605120 Cl\n0.528778 0.604327 0.394880 Cl\n0.852189 0.346178 0.641895 Cl\n0.147811 0.653822 0.358105 Cl\n",
"nsites": 172,
"nelements": 5,
"elements": [
"Si",
"Bi",
"H",
"C",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-Si",
"density": 1.536133842834312,
"density_atomic": 0.07777376201728646,
"volume": 2211.542756048888,
"volume_molar": 7.743152194002759,
"formula_full": "Si12 Bi4 H108 C40 Cl8",
"formula_reduced": "Si3BiH27(C5Cl)2",
"formula_anonymous": "AB2C3D10E27",
"energy": -875.96865944,
"energy_per_atom": -5.092841043255814,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -871.0566594400001,
"band_gap": 3.1206,
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"total_magnetization": 0.0928438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.930000Z",
"spacegroup": 2
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1196075",
"created_at": "2022-09-04T14:39:45.855002Z",
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0.657363 0.346281 H\n0.900734 0.402285 0.574569 H\n0.099266 0.597715 0.425431 H\n0.068556 0.469454 0.661731 H\n0.931444 0.530546 0.338269 H\n0.100068 0.552840 0.856625 H\n0.899932 0.447160 0.143375 H\n0.958719 0.562381 0.902505 H\n0.041281 0.437619 0.097495 H\n0.961750 0.434863 0.855513 H\n0.038250 0.565137 0.144487 H\n0.916073 0.606630 0.553580 H\n0.083927 0.393370 0.446420 H\n0.767332 0.631346 0.577408 H\n0.232668 0.368654 0.422592 H\n0.934468 0.741231 0.597065 H\n0.065532 0.258769 0.402935 H\n0.199917 0.813198 0.755208 H\n0.800083 0.186802 0.244792 H\n0.211498 0.729640 0.817609 H\n0.788502 0.270360 0.182391 H\n0.192176 0.684372 0.698772 H\n0.807824 0.315628 0.301228 H\n0.956981 0.868415 0.994219 H\n0.043019 0.131585 0.005781 H\n0.986471 0.749460 0.964353 H\n0.013529 0.250540 0.035647 H\n0.109073 0.868984 0.956138 H\n0.890927 0.131016 0.043862 H\n0.036210 0.957671 0.817015 H\n0.963790 0.042329 0.182985 H\n0.864668 0.899259 0.734244 H\n0.135332 0.100741 0.265756 H\n0.882856 0.961307 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C\n0.570748 0.033775 0.798420 C\n0.429252 0.966225 0.201580 C\n0.848179 0.186285 0.778927 C\n0.151821 0.813715 0.221073 C\n0.701039 0.271030 0.909953 C\n0.298961 0.728970 0.090047 C\n0.291476 0.190143 0.811777 C\n0.708524 0.809857 0.188223 C\n0.176489 0.198874 0.624092 C\n0.823511 0.801126 0.375908 C\n0.172138 0.993171 0.639781 C\n0.827862 0.006829 0.360219 C\n",
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"updated_at": "2021-11-28T01:34:27.459000Z",
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},
{
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},
{
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H\n0.769585 0.866254 0.511542 H\n0.769585 0.366254 0.988458 H\n0.230415 0.133746 0.488458 H\n0.258286 0.999226 0.753879 Pd\n0.758283 0.501400 0.746438 Pd\n0.741714 0.500774 0.253879 Pd\n0.241717 0.998600 0.246438 Pd\n0.741714 0.000774 0.246121 Pd\n0.241717 0.498600 0.253562 Pd\n0.258286 0.499226 0.746121 Pd\n0.758283 0.001400 0.753562 Pd\n0.241244 0.133622 0.800535 O\n0.741381 0.366690 0.700113 O\n0.758756 0.366378 0.300535 O\n0.258619 0.133310 0.200113 O\n0.758756 0.866378 0.199465 O\n0.258619 0.633310 0.299887 O\n0.241244 0.633622 0.699465 O\n0.741381 0.866690 0.799887 O\n0.270285 0.432555 0.652809 O\n0.771069 0.067329 0.847194 O\n0.729715 0.067445 0.152809 O\n0.228931 0.432671 0.347194 O\n0.729715 0.567445 0.347191 O\n0.228931 0.932671 0.152806 O\n0.270285 0.932555 0.847191 O\n0.771069 0.567329 0.652806 O\n0.507206 0.246547 0.584952 O\n0.002863 0.256607 0.916196 O\n0.492794 0.253453 0.084952 O\n0.997137 0.243393 0.416196 O\n0.492794 0.753453 0.415048 O\n0.997137 0.743393 0.083804 O\n0.507206 0.746547 0.915048 O\n0.002863 0.756607 0.583804 O\n0.266096 0.066773 0.661361 O\n0.763007 0.435193 0.839505 O\n0.733904 0.433227 0.161361 O\n0.236993 0.064807 0.339505 O\n0.733904 0.933227 0.338639 O\n0.236993 0.564807 0.160495 O\n0.266096 0.566773 0.838639 O\n0.763007 0.935193 0.660495 O\n0.241796 0.366214 0.794227 O\n0.743268 0.134797 0.706264 O\n0.758204 0.133786 0.294227 O\n0.256732 0.365203 0.206264 O\n0.758204 0.633786 0.205773 O\n0.256732 0.865203 0.293736 O\n0.241796 0.866214 0.705773 O\n0.743268 0.634797 0.793736 O\n0.392619 0.376619 0.928568 O\n0.896125 0.126752 0.574630 O\n0.607381 0.123381 0.428568 O\n0.103875 0.373248 0.074630 O\n0.607381 0.623381 0.071432 O\n0.103875 0.873248 0.425370 O\n0.392619 0.876619 0.571432 O\n0.896125 0.626752 0.925370 O\n0.248702 0.565088 0.000432 O\n0.751298 0.934912 0.500432 O\n0.751298 0.434912 0.999568 O\n0.248702 0.065088 0.499568 O\n0.095724 0.264321 0.667386 O\n0.596164 0.236870 0.833054 O\n0.904276 0.235679 0.167386 O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n",
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"nelements": 5,
"elements": [
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"chemical_system": "H-Na-O-Pd-Sr",
"density": 3.6694013964604086,
"density_atomic": 0.09043704586732366,
"volume": 1901.875479793246,
"volume_molar": 6.6589313065741065,
"formula_full": "Na4 Sr24 H68 Pd8 O68",
"formula_reduced": "NaSr6H17Pd2O17",
"formula_anonymous": "AB2C6D17E17",
"energy": -969.43053964,
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"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.805000Z",
"spacegroup": 14
},
{
"id": "mp-684065",
"created_at": "2022-09-04T14:40:18.524010Z",
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"elements": [
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],
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"density": 3.672927473986894,
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"formula_full": "Ti20 B48 O104",
"formula_reduced": "Ti5(B6O13)2",
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"updated_at": "2021-11-28T01:35:03.785000Z",
"spacegroup": 142
}
]
}