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{
"id": "mp-569635",
"created_at": "2022-09-04T14:41:00.245162Z",
"structure_string": "Ba24 Zn4 In8 Cl80\n1.0\n10.328668 0.000000 0.000000\n0.000000 18.175427 0.000000\n0.000000 7.186254 18.635292\nBa Zn In Cl\n24 4 8 80\ndirect\n0.792124 0.735056 0.959914 Ba\n0.738268 0.990045 0.525559 Ba\n0.746564 0.939937 0.269308 Ba\n0.253436 0.060063 0.730692 Ba\n0.207876 0.264944 0.040086 Ba\n0.707876 0.235056 0.959914 Ba\n0.753436 0.439937 0.269308 Ba\n0.238268 0.509955 0.474441 Ba\n0.491896 0.249321 0.495662 Ba\n0.008104 0.749321 0.495662 Ba\n0.486561 0.821041 0.734621 Ba\n0.261732 0.009955 0.474441 Ba\n0.246564 0.560063 0.730692 Ba\n0.986561 0.678959 0.265379 Ba\n0.991896 0.250679 0.504338 Ba\n0.740708 0.088037 0.730491 Ba\n0.292124 0.764944 0.040086 Ba\n0.761732 0.490045 0.525559 Ba\n0.240708 0.411963 0.269509 Ba\n0.508104 0.750679 0.504338 Ba\n0.013439 0.321041 0.734621 Ba\n0.513439 0.178959 0.265379 Ba\n0.759292 0.588037 0.730491 Ba\n0.259292 0.911963 0.269509 Ba\n0.023436 0.576076 0.107339 Zn\n0.523436 0.923924 0.892661 Zn\n0.476564 0.076076 0.107339 Zn\n0.976564 0.423924 0.892661 Zn\n0.992022 0.842164 0.688256 In\n0.482473 0.585697 0.911780 In\n0.017527 0.085697 0.911780 In\n0.517527 0.414303 0.088220 In\n0.492022 0.657836 0.311744 In\n0.982473 0.914303 0.088220 In\n0.507978 0.342164 0.688256 In\n0.007978 0.157836 0.311744 In\n0.485629 0.680313 0.673395 Cl\n0.502984 0.502679 0.836410 Cl\n0.669700 0.123252 0.135666 Cl\n0.497016 0.497321 0.163590 Cl\n0.310310 0.669364 0.833492 Cl\n0.686390 0.884906 0.831790 Cl\n0.313610 0.115094 0.168210 Cl\n0.738886 0.308214 0.661931 Cl\n0.168679 0.824014 0.161083 Cl\n0.761114 0.808214 0.661931 Cl\n0.012931 0.213104 0.180774 Cl\n0.442908 0.211984 0.672520 Cl\n0.512931 0.286896 0.819226 Cl\n0.502255 0.326091 0.013361 Cl\n0.831321 0.175986 0.838917 Cl\n0.716945 0.596884 0.318267 Cl\n0.509064 0.056345 0.844903 Cl\n0.749425 0.368149 0.442027 Cl\n0.002984 0.997321 0.163590 Cl\n0.478902 0.892381 0.560726 Cl\n0.283055 0.403116 0.681733 Cl\n0.238886 0.191786 0.338069 Cl\n0.094100 0.018430 0.334084 Cl\n0.405900 0.518430 0.334084 Cl\n0.238580 0.347039 0.437749 Cl\n0.250575 0.631851 0.557973 Cl\n0.557092 0.788016 0.327480 Cl\n0.330300 0.876748 0.864334 Cl\n0.668679 0.675986 0.838917 Cl\n0.997745 0.826091 0.013361 Cl\n0.689690 0.330636 0.166508 Cl\n0.216945 0.903116 0.681733 Cl\n0.487069 0.713104 0.180774 Cl\n0.171095 0.993027 0.004148 Cl\n0.761420 0.652961 0.562251 Cl\n0.566586 0.853864 0.009132 Cl\n0.783055 0.096884 0.318267 Cl\n0.014371 0.180313 0.673395 Cl\n0.433414 0.146136 0.990868 Cl\n0.186390 0.615094 0.168210 Cl\n0.828905 0.006973 0.995852 Cl\n0.009064 0.443655 0.155097 Cl\n0.738580 0.152961 0.562251 Cl\n0.987069 0.786896 0.819226 Cl\n0.057092 0.711984 0.672520 Cl\n0.984454 0.102092 0.453695 Cl\n0.261420 0.847039 0.437749 Cl\n0.002255 0.173909 0.986639 Cl\n0.483277 0.993901 0.323944 Cl\n0.830300 0.623252 0.135666 Cl\n0.490936 0.943655 0.155097 Cl\n0.942908 0.288016 0.327480 Cl\n0.331321 0.324014 0.161083 Cl\n0.515546 0.602092 0.453695 Cl\n0.021098 0.392381 0.560726 Cl\n0.990936 0.556345 0.844903 Cl\n0.016723 0.493901 0.323944 Cl\n0.497745 0.673909 0.986639 Cl\n0.594100 0.481570 0.665916 Cl\n0.813610 0.384906 0.831790 Cl\n0.750575 0.868149 0.442027 Cl\n0.933414 0.353864 0.009132 Cl\n0.261114 0.691786 0.338069 Cl\n0.516723 0.006099 0.676056 Cl\n0.328905 0.493027 0.004148 Cl\n0.671095 0.506973 0.995852 Cl\n0.169700 0.376748 0.864334 Cl\n0.189690 0.169364 0.833492 Cl\n0.015546 0.897908 0.546305 Cl\n0.905900 0.981570 0.665916 Cl\n0.810310 0.830636 0.166508 Cl\n0.521098 0.107619 0.439274 Cl\n0.983277 0.506099 0.676056 Cl\n0.484454 0.397908 0.546305 Cl\n0.249425 0.131851 0.557973 Cl\n0.985629 0.819687 0.326605 Cl\n0.997016 0.002679 0.836410 Cl\n0.978902 0.607619 0.439274 Cl\n0.514371 0.319687 0.326605 Cl\n0.066586 0.646136 0.990868 Cl\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"In",
"Cl"
],
"chemical_system": "Ba-Cl-In-Zn",
"density": 3.470851677034719,
"density_atomic": 0.033158345046371045,
"volume": 3498.365187942195,
"volume_molar": 18.161765165234268,
"formula_full": "Ba24 Zn4 In8 Cl80",
"formula_reduced": "Ba6Zn(InCl10)2",
"formula_anonymous": "AB2C6D20",
"energy": -501.80174738000005,
"energy_per_atom": -4.325877132586207,
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"is_stable": null,
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"band_gap": 3.5151,
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"total_magnetization": 0.1778381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.972000Z",
"spacegroup": 14
},
{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 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{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
"energy": -245.56432011,
"energy_per_atom": -1.6370954674,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.2185000000000001,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-582813",
"created_at": "2022-09-04T14:41:33.505277Z",
"structure_string": "K40 In20 Sb36\n1.0\n12.534814 0.000000 0.000000\n0.000000 17.090832 0.000000\n0.000000 9.625096 16.302231\nK In Sb\n40 20 36\ndirect\n0.148846 0.240132 0.327409 K\n0.593724 0.247718 0.322873 K\n0.366855 0.903558 0.035500 K\n0.889924 0.199834 0.610276 K\n0.859773 0.363516 0.965369 K\n0.902874 0.643171 0.524027 K\n0.379599 0.079827 0.466858 K\n0.906276 0.247718 0.822873 K\n0.133811 0.754141 0.786058 K\n0.866189 0.245859 0.213942 K\n0.140227 0.636484 0.034631 K\n0.351154 0.240132 0.827409 K\n0.366189 0.754141 0.286058 K\n0.133145 0.903558 0.535500 K\n0.636415 0.562355 0.857459 K\n0.093724 0.752282 0.177127 K\n0.646882 0.791757 0.395470 K\n0.120401 0.079827 0.966858 K\n0.633811 0.245859 0.713942 K\n0.146882 0.208243 0.104530 K\n0.136415 0.437645 0.642541 K\n0.648846 0.759868 0.172591 K\n0.633145 0.096442 0.964500 K\n0.610076 0.199834 0.110276 K\n0.402874 0.356829 0.975973 K\n0.097126 0.356829 0.475973 K\n0.851154 0.759868 0.672591 K\n0.640227 0.363516 0.465369 K\n0.620401 0.920173 0.533142 K\n0.853118 0.791757 0.895470 K\n0.863585 0.562355 0.357459 K\n0.597126 0.643171 0.024027 K\n0.879599 0.920173 0.033142 K\n0.389924 0.800166 0.889724 K\n0.353118 0.208243 0.604530 K\n0.359773 0.636484 0.534631 K\n0.363585 0.437645 0.142541 K\n0.866855 0.096442 0.464500 K\n0.406276 0.752282 0.677127 K\n0.110076 0.800166 0.389724 K\n0.020283 0.479798 0.228742 In\n0.520283 0.520202 0.271258 In\n0.500996 0.007960 0.306817 In\n0.277633 0.532567 0.776259 In\n0.251018 0.012111 0.810050 In\n0.479717 0.479798 0.728742 In\n0.751018 0.987889 0.689950 In\n0.499004 0.992040 0.693183 In\n0.369279 0.491747 0.447736 In\n0.777633 0.467433 0.723741 In\n0.748982 0.987889 0.189950 In\n0.000996 0.992040 0.193183 In\n0.248982 0.012111 0.310050 In\n0.979717 0.520202 0.771258 In\n0.130721 0.491747 0.947736 In\n0.222367 0.532567 0.276260 In\n0.630721 0.508253 0.552264 In\n0.999004 0.007960 0.806817 In\n0.722367 0.467433 0.223741 In\n0.869279 0.508253 0.052264 In\n0.123646 0.655260 0.647141 Sb\n0.518000 0.962077 0.174605 Sb\n0.122785 0.177297 0.745748 Sb\n0.482000 0.037923 0.825395 Sb\n0.874501 0.900855 0.444259 Sb\n0.166123 0.587501 0.398999 Sb\n0.230423 0.965706 0.177069 Sb\n0.431831 0.398157 0.620826 Sb\n0.568169 0.601843 0.379174 Sb\n0.622785 0.822703 0.754252 Sb\n0.333877 0.587501 0.898999 Sb\n0.931831 0.601843 0.879174 Sb\n0.623646 0.344740 0.852859 Sb\n0.374501 0.099145 0.055741 Sb\n0.861463 0.630519 0.122387 Sb\n0.666123 0.412499 0.101001 Sb\n0.125499 0.099145 0.555741 Sb\n0.833877 0.412499 0.601001 Sb\n0.622733 0.126647 0.554157 Sb\n0.638537 0.630519 0.622387 Sb\n0.068169 0.398157 0.120826 Sb\n0.730423 0.034294 0.322931 Sb\n0.018000 0.037923 0.325395 Sb\n0.377215 0.177297 0.245748 Sb\n0.377267 0.873353 0.445843 Sb\n0.361463 0.369481 0.377613 Sb\n0.877215 0.822703 0.254252 Sb\n0.877267 0.126647 0.054157 Sb\n0.769577 0.034294 0.822931 Sb\n0.876354 0.344740 0.352859 Sb\n0.982000 0.962077 0.674605 Sb\n0.376354 0.655260 0.147141 Sb\n0.138537 0.369481 0.877613 Sb\n0.269577 0.965706 0.677069 Sb\n0.122733 0.873353 0.945843 Sb\n0.625499 0.900855 0.944259 Sb\n",
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"elements": [
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"In",
"Sb"
],
"chemical_system": "In-K-Sb",
"density": 3.919589681063759,
"density_atomic": 0.027487996773041784,
"volume": 3492.4334716944445,
"volume_molar": 21.908256209874395,
"formula_full": "K40 In20 Sb36",
"formula_reduced": "K10In5Sb9",
"formula_anonymous": "A5B9C10",
"energy": -291.84762263,
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"updated_at": "2021-11-28T01:35:26.345000Z",
"spacegroup": 14
},
{
"id": "mp-581655",
"created_at": "2022-09-04T14:42:49.167765Z",
"structure_string": "Pr26 Cd116\n1.0\n16.029197 0.000000 0.000000\n-8.014599 13.881692 0.000000\n0.000000 0.000000 15.694102\nPr Cd\n26 116\ndirect\n0.410977 0.205489 0.552127 Pr\n0.871864 0.743728 0.250000 Pr\n0.205489 0.410977 0.052127 Pr\n0.085624 0.542812 0.750000 Pr\n0.794511 0.589023 0.947873 Pr\n0.794511 0.205489 0.552127 Pr\n0.914376 0.457188 0.250000 Pr\n0.794511 0.205489 0.947873 Pr\n0.794511 0.589023 0.552127 Pr\n0.457188 0.914376 0.750000 Pr\n0.128136 0.871864 0.750000 Pr\n0.871864 0.128136 0.250000 Pr\n0.589023 0.794511 0.052127 Pr\n0.589023 0.794511 0.447873 Pr\n0.205489 0.794511 0.447873 Pr\n0.000000 0.000000 0.000000 Pr\n0.457188 0.542812 0.750000 Pr\n0.542812 0.085624 0.250000 Pr\n0.128136 0.256272 0.750000 Pr\n0.743728 0.871864 0.750000 Pr\n0.205489 0.410977 0.447873 Pr\n0.410977 0.205489 0.947873 Pr\n0.000000 0.000000 0.500000 Pr\n0.256272 0.128136 0.250000 Pr\n0.205489 0.794511 0.052127 Pr\n0.542812 0.457188 0.250000 Pr\n0.906823 0.093177 0.655881 Cd\n0.000000 0.199283 0.000000 Cd\n0.634877 0.964021 0.602662 Cd\n0.365123 0.329144 0.397338 Cd\n0.670856 0.634877 0.102662 Cd\n0.600331 0.399669 0.052315 Cd\n0.634877 0.670856 0.897338 Cd\n0.964021 0.634877 0.102662 Cd\n0.200663 0.600331 0.947685 Cd\n0.093177 0.906823 0.344119 Cd\n0.561756 0.123512 0.644660 Cd\n0.813645 0.906823 0.344119 Cd\n0.732176 0.267824 0.750000 Cd\n0.438244 0.876488 0.355340 Cd\n0.329144 0.365123 0.897338 Cd\n0.035979 0.670856 0.897338 Cd\n0.530032 0.765016 0.841537 Cd\n0.800717 0.800717 0.000000 Cd\n0.365123 0.035979 0.397338 Cd\n0.000000 0.199283 0.500000 Cd\n0.917670 0.639901 0.750000 Cd\n0.199283 0.199283 0.500000 Cd\n0.670856 0.035979 0.102662 Cd\n0.600331 0.399669 0.447685 Cd\n0.765016 0.530032 0.341537 Cd\n0.765016 0.530032 0.158463 Cd\n0.964021 0.329144 0.102662 Cd\n0.666667 0.333333 0.594819 Cd\n0.277769 0.917670 0.250000 Cd\n0.469968 0.234984 0.341537 Cd\n0.035979 0.365123 0.602662 Cd\n0.333333 0.666667 0.750000 Cd\n0.722231 0.082330 0.750000 Cd\n0.035979 0.365123 0.897338 Cd\n0.800717 0.000000 0.500000 Cd\n0.600331 0.200663 0.447685 Cd\n0.670856 0.035979 0.397338 Cd\n0.360099 0.082330 0.750000 Cd\n0.917670 0.277769 0.750000 Cd\n0.000000 0.800717 0.000000 Cd\n0.438244 0.561756 0.144660 Cd\n0.123512 0.561756 0.355340 Cd\n0.500000 0.000000 0.500000 Cd\n0.906823 0.813645 0.844119 Cd\n0.093177 0.186355 0.155881 Cd\n0.035979 0.670856 0.602662 Cd\n0.329144 0.365123 0.602662 Cd\n0.561756 0.123512 0.855340 Cd\n0.200663 0.600331 0.552315 Cd\n0.634877 0.670856 0.602662 Cd\n0.438244 0.561756 0.355340 Cd\n0.000000 0.000000 0.250000 Cd\n0.600331 0.200663 0.052315 Cd\n0.799337 0.399669 0.447685 Cd\n0.732176 0.464352 0.750000 Cd\n0.399669 0.799337 0.947685 Cd\n0.666667 0.333333 0.905181 Cd\n0.234984 0.469968 0.841537 Cd\n0.765016 0.234984 0.158463 Cd\n0.277769 0.360099 0.250000 Cd\n0.399669 0.600331 0.552315 Cd\n0.365123 0.035979 0.102662 Cd\n0.765016 0.234984 0.341537 Cd\n0.813645 0.906823 0.155881 Cd\n0.329144 0.964021 0.897338 Cd\n0.876488 0.438244 0.855340 Cd\n0.906823 0.813645 0.655881 Cd\n0.123512 0.561756 0.144660 Cd\n0.964021 0.329144 0.397338 Cd\n0.639901 0.722231 0.250000 Cd\n0.561756 0.438244 0.855340 Cd\n0.469968 0.234984 0.158463 Cd\n0.800717 0.800717 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.186355 0.093177 0.655881 Cd\n0.199283 0.199283 0.000000 Cd\n0.199283 0.000000 0.500000 Cd\n0.082330 0.360099 0.250000 Cd\n0.670856 0.634877 0.397338 Cd\n0.530032 0.765016 0.658463 Cd\n0.799337 0.399669 0.052315 Cd\n0.365123 0.329144 0.102662 Cd\n0.234984 0.765016 0.841537 Cd\n0.666667 0.333333 0.250000 Cd\n0.438244 0.876488 0.144660 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234984 0.765016 0.658463 Cd\n0.333333 0.666667 0.405181 Cd\n0.199283 0.000000 0.000000 Cd\n0.082330 0.722231 0.250000 Cd\n0.000000 0.800717 0.500000 Cd\n0.634877 0.964021 0.897338 Cd\n0.500000 0.500000 0.500000 Cd\n0.186355 0.093177 0.844119 Cd\n0.535648 0.267824 0.750000 Cd\n0.093177 0.906823 0.155881 Cd\n0.906823 0.093177 0.844119 Cd\n0.561756 0.438244 0.644660 Cd\n0.360099 0.277769 0.750000 Cd\n0.267824 0.732176 0.250000 Cd\n0.964021 0.634877 0.397338 Cd\n0.333333 0.666667 0.094819 Cd\n0.267824 0.535648 0.250000 Cd\n0.800717 0.000000 0.000000 Cd\n0.639901 0.917670 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.876488 0.438244 0.644660 Cd\n0.329144 0.964021 0.602662 Cd\n0.000000 0.500000 0.000000 Cd\n0.093177 0.186355 0.344119 Cd\n0.399669 0.600331 0.947685 Cd\n0.234984 0.469968 0.658463 Cd\n0.722231 0.639901 0.750000 Cd\n0.399669 0.799337 0.552315 Cd\n0.464352 0.732176 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.942552324887182,
"density_atomic": 0.040662839547198446,
"volume": 3492.1319214605464,
"volume_molar": 14.809936608115969,
"formula_full": "Pr26 Cd116",
"formula_reduced": "Pr13Cd58",
"formula_anonymous": "A13B58",
"energy": -267.86319608,
"energy_per_atom": -1.886360535774648,
"energy_above_hull": null,
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"energy_uncorrected": -267.86319608,
"band_gap": 0.0,
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"total_magnetization": 6.06e-05,
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"updated_at": "2021-11-28T01:35:52Z",
"spacegroup": 194
},
{
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"created_at": "2022-09-04T14:39:16.478043Z",
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"nsites": 96,
"nelements": 3,
"elements": [
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"Hf",
"Te"
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"chemical_system": "Hf-K-Te",
"density": 5.443000039945692,
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"volume": 3491.3887053059884,
"volume_molar": 21.901702324194606,
"formula_full": "K16 Hf12 Te68",
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"updated_at": "2021-11-28T01:34:38.219000Z",
"spacegroup": 14
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{
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{
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"nsites": 288,
"nelements": 6,
"elements": [
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"density": 2.1179538710328996,
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"volume_molar": 7.294742862371685,
"formula_full": "Ag16 H128 C48 S32 N16 O48",
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{
"id": "mp-568546",
"created_at": "2022-09-04T14:39:37.011812Z",
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"nsites": 96,
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"elements": [
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],
"chemical_system": "Br-In",
"density": 4.317624316157118,
"density_atomic": 0.02752877549820004,
"volume": 3487.260085588512,
"volume_molar": 21.87580323139965,
"formula_full": "In40 Br56",
"formula_reduced": "In5Br7",
"formula_anonymous": "A5B7",
"energy": -302.01823288,
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"updated_at": "2021-11-28T01:34:39.542000Z",
"spacegroup": 15
},
{
"id": "mp-1197900",
"created_at": "2022-09-04T14:45:22.786559Z",
"structure_string": "P16 Pt4 I4 O40\n1.0\n22.091227 0.000000 0.000000\n0.000000 11.033900 0.000000\n0.000000 6.798426 14.303507\nP Pt I O\n16 4 4 40\ndirect\n0.648550 0.565893 0.488669 P\n0.851450 0.565893 0.988669 P\n0.351450 0.434107 0.511331 P\n0.148550 0.434107 0.011331 P\n0.564135 0.098203 0.575189 P\n0.935865 0.098203 0.075189 P\n0.435865 0.901797 0.424811 P\n0.064135 0.901797 0.924811 P\n0.395510 0.250246 0.703772 P\n0.104490 0.250246 0.203772 P\n0.604490 0.749754 0.296228 P\n0.895510 0.749754 0.796228 P\n0.499144 0.690772 0.591560 P\n0.000856 0.690772 0.091560 P\n0.500856 0.309228 0.408440 P\n0.999144 0.309228 0.908440 P\n0.539596 0.529629 0.546709 Pt\n0.960404 0.529629 0.046709 Pt\n0.460404 0.470371 0.453291 Pt\n0.039596 0.470371 0.953291 Pt\n0.555254 0.313239 0.691574 I\n0.944746 0.313239 0.191574 I\n0.444746 0.686761 0.308426 I\n0.055254 0.686761 0.808426 I\n0.621807 0.708028 0.404417 O\n0.878193 0.708028 0.904417 O\n0.378193 0.291972 0.595583 O\n0.121807 0.291972 0.095583 O\n0.680350 0.598297 0.557806 O\n0.819650 0.598297 0.057806 O\n0.319650 0.401703 0.442194 O\n0.180350 0.401703 0.942194 O\n0.651141 0.453077 0.462394 O\n0.848859 0.453077 0.962394 O\n0.348859 0.546923 0.537606 O\n0.151141 0.546923 0.037606 O\n0.623550 0.143481 0.533252 O\n0.876450 0.143481 0.033252 O\n0.376450 0.856519 0.466748 O\n0.123550 0.856519 0.966748 O\n0.541073 0.986973 0.659955 O\n0.958927 0.986973 0.159955 O\n0.458927 0.013027 0.340045 O\n0.041073 0.013027 0.840045 O\n0.433187 0.128808 0.738229 O\n0.066813 0.128808 0.238229 O\n0.566813 0.871192 0.261771 O\n0.933187 0.871192 0.761771 O\n0.371606 0.337051 0.744238 O\n0.128394 0.337051 0.244238 O\n0.628394 0.662949 0.255762 O\n0.871606 0.662949 0.755762 O\n0.493121 0.818152 0.487608 O\n0.006879 0.818152 0.987608 O\n0.506879 0.181848 0.512392 O\n0.993121 0.181848 0.012392 O\n0.443721 0.648426 0.647609 O\n0.056279 0.648426 0.147609 O\n0.556279 0.351574 0.352391 O\n0.943721 0.351574 0.852391 O\n0.565135 0.686701 0.617565 O\n0.934865 0.686701 0.117565 O\n0.434865 0.313299 0.382435 O\n0.065135 0.313299 0.882435 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Pt",
"I",
"O"
],
"chemical_system": "I-O-P-Pt",
"density": 1.1542569857281095,
"density_atomic": 0.018356444230816005,
"volume": 3486.5140108431,
"volume_molar": 32.806684585952055,
"formula_full": "P16 Pt4 I4 O40",
"formula_reduced": "P4PtIO10",
"formula_anonymous": "ABC4D10",
"energy": -422.40563034,
"energy_per_atom": -6.6000879740625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.40963034,
"band_gap": 0.3141999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0030646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.351000Z",
"spacegroup": 14
},
{
"id": "mp-1206361",
"created_at": "2022-09-04T14:46:39.384712Z",
"structure_string": "Er2 Cu1 As3\n1.0\n9.321158 0.000000 0.000000\n0.000000 9.321158 0.000000\n0.000000 0.000000 40.114240\nEr Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.246154 Er\n0.500000 0.500000 0.753846 Er\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.693994 As\n0.500000 0.500000 0.306006 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Cu",
"As"
],
"chemical_system": "As-Cu-Er",
"density": 0.2967423120247303,
"density_atomic": 0.0017215234488947753,
"volume": 3485.285085051861,
"volume_molar": 349.8146228485147,
"formula_full": "Er2 Cu1 As3",
"formula_reduced": "Er2CuAs3",
"formula_anonymous": "AB2C3",
"energy": -12.47200273,
"energy_per_atom": -2.078667121666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.47200273,
"band_gap": 0.1126,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9645976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.025000Z",
"spacegroup": 123
}
]
}