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{
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{
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"structure_string": "Mg1 Mn1 Pd2\n1.0\n-4.942281 5.524838 7.811949\n4.942281 -5.524838 7.811949\n4.942281 5.524838 -7.811949\nMg Mn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.256199 0.256199 Pd\n0.000000 0.743801 0.743801 Pd\n",
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{
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"structure_string": "Be8 B16 H64\n1.0\n-6.845848 6.845848 4.551536\n6.845848 -6.845848 4.551536\n6.845848 6.845848 -4.551536\nBe B H\n8 16 64\ndirect\n0.411187 0.800016 0.209592 Be\n0.590424 0.201595 0.790408 Be\n0.451595 0.161187 0.111171 Be\n0.050016 0.340424 0.888829 Be\n0.090424 0.300016 0.388829 Be\n0.951595 0.840424 0.290408 Be\n0.550016 0.661187 0.709592 Be\n0.911187 0.701595 0.611171 Be\n0.428216 0.981958 0.166297 B\n0.815662 0.261919 0.833703 B\n0.511919 0.178216 0.946257 B\n0.231958 0.565662 0.053743 B\n0.315662 0.481958 0.553743 B\n0.011919 0.065662 0.333703 B\n0.731958 0.678216 0.666297 B\n0.928216 0.761919 0.446257 B\n0.553811 0.843947 0.380455 B\n0.463493 0.173356 0.619545 B\n0.423356 0.303811 0.209863 B\n0.093947 0.213493 0.790137 B\n0.963493 0.343947 0.290137 B\n0.923356 0.713493 0.119545 B\n0.593947 0.803811 0.880455 B\n0.053811 0.673356 0.709863 B\n0.553498 0.141027 0.233371 H\n0.907656 0.320127 0.766629 H\n0.570127 0.303498 0.912471 H\n0.391027 0.657656 0.087529 H\n0.407656 0.641027 0.587529 H\n0.070127 0.157656 0.266629 H\n0.891027 0.803498 0.733371 H\n0.053498 0.820127 0.412471 H\n0.311657 0.941417 0.068826 H\n0.872591 0.242831 0.931174 H\n0.492831 0.061657 0.870240 H\n0.191417 0.622591 0.129760 H\n0.372591 0.441417 0.629760 H\n0.992831 0.122591 0.431174 H\n0.691417 0.561657 0.568826 H\n0.811657 0.742831 0.370240 H\n0.486859 0.926059 0.117777 H\n0.808282 0.369081 0.882223 H\n0.619081 0.236859 0.060800 H\n0.176059 0.558282 0.939200 H\n0.308282 0.426059 0.439200 H\n0.361649 0.920620 0.246675 H\n0.119081 0.058282 0.382223 H\n0.986859 0.869081 0.560800 H\n0.138183 0.654395 0.664402 H\n0.723781 0.888183 0.983789 H\n0.904395 0.739993 0.016211 H\n0.989993 0.473781 0.335598 H\n0.223781 0.239993 0.835598 H\n0.404395 0.388183 0.164402 H\n0.489993 0.154395 0.516211 H\n0.638183 0.973781 0.483789 H\n0.060149 0.675862 0.823934 H\n0.486215 0.810149 0.884287 H\n0.925862 0.601928 0.115713 H\n0.851928 0.236215 0.176066 H\n0.986215 0.101928 0.676066 H\n0.425862 0.310149 0.323934 H\n0.351928 0.175862 0.615713 H\n0.560149 0.736215 0.384287 H\n0.104685 0.816896 0.709785 H\n0.644900 0.854685 0.787789 H\n0.066896 0.857111 0.212211 H\n0.107111 0.394900 0.290215 H\n0.144900 0.357111 0.790215 H\n0.566896 0.354685 0.209785 H\n0.607111 0.316896 0.712211 H\n0.604685 0.894900 0.287789 H\n0.894654 0.550653 0.626883 H\n0.517771 0.644654 0.844000 H\n0.800653 0.673770 0.156000 H\n0.923770 0.267771 0.373117 H\n0.017771 0.173770 0.873117 H\n0.300653 0.144654 0.126883 H\n0.423770 0.050653 0.656000 H\n0.394654 0.767771 0.344000 H\n0.861649 0.614974 0.441029 H\n0.670620 0.611649 0.746675 H\n0.864974 0.923945 0.253325 H\n0.173945 0.420620 0.558971 H\n0.170620 0.423945 0.058971 H\n0.364974 0.111649 0.941029 H\n0.673945 0.114974 0.753325 H\n0.676059 0.736859 0.617777 H\n",
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{
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"created_at": "2022-09-04T14:45:00.610153Z",
"structure_string": "La8 U4 Se20\n1.0\n7.977846 0.000000 0.000000\n0.000000 8.553104 0.000000\n0.000000 0.000000 12.504483\nLa U Se\n8 4 20\ndirect\n0.529299 0.499965 0.322797 La\n0.970701 0.000035 0.822797 La\n0.470701 0.999965 0.677203 La\n0.029299 0.500035 0.177203 La\n0.470701 0.500035 0.677203 La\n0.029299 0.999965 0.177203 La\n0.529299 0.000035 0.322797 La\n0.970701 0.499965 0.822797 La\n0.072919 0.750000 0.490893 U\n0.427081 0.750000 0.990893 U\n0.927081 0.250000 0.509107 U\n0.572919 0.250000 0.009107 U\n0.834506 0.956281 0.591038 Se\n0.665494 0.543719 0.091038 Se\n0.165494 0.456281 0.408962 Se\n0.334506 0.043719 0.908962 Se\n0.165494 0.043719 0.408962 Se\n0.334506 0.456281 0.908962 Se\n0.834506 0.543719 0.591038 Se\n0.665494 0.956281 0.091038 Se\n0.835243 0.750000 0.313150 Se\n0.664757 0.750000 0.813150 Se\n0.164757 0.250000 0.686850 Se\n0.335243 0.250000 0.186850 Se\n0.455357 0.750000 0.499105 Se\n0.044643 0.750000 0.999105 Se\n0.544643 0.250000 0.500895 Se\n0.955357 0.250000 0.000895 Se\n0.191880 0.750000 0.715110 Se\n0.308120 0.750000 0.215110 Se\n0.808120 0.250000 0.284890 Se\n0.691880 0.250000 0.784890 Se\n",
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{
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"structure_string": "Ba8 Sr4 La4 Co8 O30\n1.0\n10.288478 5.927471 0.000000\n-10.288478 5.927471 0.000000\n0.000000 0.062026 6.995705\nBa Sr La Co O\n8 4 4 8 30\ndirect\n0.667600 0.334644 0.983355 Ba\n0.334644 0.667600 0.483355 Ba\n0.344756 0.171413 0.666973 Ba\n0.825490 0.653001 0.662874 Ba\n0.825803 0.174425 0.666079 Ba\n0.653001 0.825490 0.162874 Ba\n0.171413 0.344756 0.166973 Ba\n0.174425 0.825803 0.166079 Ba\n0.999772 0.000115 0.482650 Sr\n0.000115 0.999772 0.982650 Sr\n0.950188 0.473570 0.325727 Sr\n0.473570 0.950188 0.825727 Sr\n0.521952 0.046432 0.325881 La\n0.522773 0.475662 0.329207 La\n0.046432 0.521952 0.825881 La\n0.475662 0.522773 0.829207 La\n0.347201 0.171925 0.159153 Co\n0.827730 0.649315 0.158556 Co\n0.823731 0.173067 0.157916 Co\n0.649315 0.827730 0.658556 Co\n0.171925 0.347201 0.659153 Co\n0.173067 0.823731 0.657916 Co\n0.667871 0.333388 0.526850 Co\n0.333388 0.667871 0.026850 Co\n0.605820 0.669984 0.525504 O\n0.068456 0.395108 0.529393 O\n0.328731 0.936728 0.515306 O\n0.331563 0.394646 0.527302 O\n0.607241 0.933546 0.518219 O\n0.068841 0.673799 0.525459 O\n0.394646 0.331563 0.027302 O\n0.933546 0.607241 0.018219 O\n0.673799 0.068841 0.025459 O\n0.669984 0.605820 0.025504 O\n0.395108 0.068456 0.029393 O\n0.936728 0.328731 0.015306 O\n0.832134 0.417541 0.667740 O\n0.586195 0.173777 0.653818 O\n0.584738 0.418298 0.663980 O\n0.173777 0.586195 0.153818 O\n0.417541 0.832134 0.167740 O\n0.418298 0.584738 0.163980 O\n0.492475 0.247708 0.333883 O\n0.746614 0.501831 0.332851 O\n0.750105 0.242919 0.333246 O\n0.501831 0.746614 0.832851 O\n0.247708 0.492475 0.833883 O\n0.242919 0.750105 0.833246 O\n0.816840 0.905474 0.743487 O\n0.094292 0.179771 0.742230 O\n0.096886 0.914940 0.744151 O\n0.179771 0.094292 0.242230 O\n0.905474 0.816840 0.243487 O\n0.914940 0.096886 0.244151 O\n",
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{
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"id": "mp-1196856",
"created_at": "2022-09-04T14:40:22.064813Z",
"structure_string": "H36 Au6 C18 N6 O6\n1.0\n8.344630 0.279018 3.083681\n1.986951 9.356322 4.787238\n0.503977 0.255149 11.297831\nH Au C N O\n36 6 18 6 6\ndirect\n0.597846 0.892229 0.887235 H\n0.402154 0.107771 0.112765 H\n0.599376 0.709949 0.921539 H\n0.400624 0.290051 0.078461 H\n0.451038 0.859107 0.836203 H\n0.548962 0.140893 0.163797 H\n0.805945 0.021064 0.546829 H\n0.194055 0.978936 0.453171 H\n0.583559 0.042485 0.609449 H\n0.416441 0.957515 0.390551 H\n0.700014 0.945410 0.496919 H\n0.299986 0.054590 0.503081 H\n0.909471 0.667562 0.787720 H\n0.090529 0.332438 0.212280 H\n0.925550 0.749422 0.604372 H\n0.074450 0.250578 0.395628 H\n0.781876 0.631359 0.721124 H\n0.218124 0.368641 0.278876 H\n0.347324 0.405725 0.571396 H\n0.652676 0.594275 0.428604 H\n0.336588 0.232681 0.592010 H\n0.663412 0.767319 0.407990 H\n0.179512 0.390306 0.534942 H\n0.820488 0.609694 0.465058 H\n0.558610 0.408226 0.328625 H\n0.441390 0.591774 0.671375 H\n0.659616 0.537825 0.171684 H\n0.340384 0.462175 0.828316 H\n0.516388 0.459821 0.168091 H\n0.483612 0.540179 0.831909 H\n0.350871 0.730551 0.314861 H\n0.649129 0.269449 0.685139 H\n0.134895 0.732105 0.402039 H\n0.865105 0.267895 0.597961 H\n0.241024 0.647289 0.280158 H\n0.758976 0.352711 0.719842 H\n0.218833 0.096843 0.907882 Au\n0.781167 0.903157 0.092118 Au\n0.971980 0.035190 0.236631 Au\n0.028020 0.964810 0.763369 Au\n0.907351 0.366278 0.981498 Au\n0.092649 0.633722 0.018502 Au\n0.273184 0.906180 0.063787 C\n0.726816 0.093820 0.936213 C\n0.778268 0.190748 0.279943 C\n0.221732 0.809252 0.720057 C\n0.050444 0.404155 0.784896 C\n0.949556 0.595845 0.215104 C\n0.520241 0.817508 0.914034 C\n0.479759 0.182492 0.085966 C\n0.691968 0.036045 0.521112 C\n0.308032 0.963955 0.478888 C\n0.903872 0.652318 0.700259 C\n0.096128 0.347682 0.299741 C\n0.262603 0.334213 0.604319 C\n0.737397 0.665787 0.395681 C\n0.614234 0.437670 0.216283 C\n0.385766 0.562330 0.783717 C\n0.229526 0.739710 0.303402 C\n0.770474 0.260290 0.696598 C\n0.180915 0.878896 0.192804 N\n0.819085 0.121104 0.807196 N\n0.752960 0.322891 0.184364 N\n0.247040 0.677109 0.815636 N\n0.167039 0.301141 0.750830 N\n0.832961 0.698859 0.249170 N\n0.406405 0.796762 0.049675 O\n0.593595 0.203238 0.950325 O\n0.664852 0.171926 0.406654 O\n0.335148 0.828074 0.593346 O\n0.034772 0.534625 0.675136 O\n0.965228 0.465375 0.324864 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"H",
"Au",
"C",
"N",
"O"
],
"chemical_system": "Au-C-H-N-O",
"density": 3.1414209082263747,
"density_atomic": 0.08437647805168227,
"volume": 853.3183852008917,
"volume_molar": 7.137226984410654,
"formula_full": "H36 Au6 C18 N6 O6",
"formula_reduced": "H6AuC3NO",
"formula_anonymous": "ABCD3E6",
"energy": -404.28687999,
"energy_per_atom": -5.615095555416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.99887999,
"band_gap": 3.3477,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.836000Z",
"spacegroup": 2
}
]
}