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{
"id": "mp-1185299",
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"structure_string": "Eu1 Mg149\n1.0\n13.849849 -7.996218 -0.000000\n0.000000 15.992434 0.000000\n0.000000 0.000000 15.667741\nEu Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Eu\n0.600174 0.200350 -0.000000 Mg\n0.401406 0.200703 -0.000000 Mg\n0.799297 0.200703 -0.000000 Mg\n0.204922 0.208205 -0.000000 Mg\n0.003283 0.208206 -0.000000 Mg\n0.600174 0.399825 -0.000000 Mg\n0.799650 0.399825 -0.000000 Mg\n0.000305 0.401403 -0.000000 Mg\n0.401098 0.401403 -0.000000 Mg\n0.201920 0.403840 -0.000000 Mg\n0.799297 0.598594 -0.000000 Mg\n0.000305 0.598903 -0.000000 Mg\n0.598598 0.598903 -0.000000 Mg\n0.200799 0.600400 -0.000000 Mg\n0.399600 0.600400 -0.000000 Mg\n0.791795 0.795078 -0.000000 Mg\n0.003283 0.795078 -0.000000 Mg\n0.201920 0.798080 -0.000000 Mg\n0.596160 0.798080 -0.000000 Mg\n0.399600 0.799200 -0.000000 Mg\n0.204922 0.996716 -0.000000 Mg\n0.791795 0.996717 -0.000000 Mg\n0.598598 0.999695 -0.000000 Mg\n0.401098 0.999695 -0.000000 Mg\n0.868545 0.131455 0.164524 Mg\n0.262909 0.131455 0.164524 Mg\n0.868545 0.737091 0.164524 Mg\n0.666666 0.333333 0.166207 Mg\n0.465511 0.132900 0.166558 Mg\n0.667389 0.132901 0.166558 Mg\n0.465511 0.332611 0.166558 Mg\n0.867100 0.332611 0.166558 Mg\n0.667389 0.534489 0.166558 Mg\n0.867100 0.534489 0.166558 Mg\n0.267151 0.534302 0.167360 Mg\n0.267151 0.732848 0.167360 Mg\n0.465697 0.732848 0.167360 Mg\n0.466645 0.533355 0.167448 Mg\n0.066711 0.533355 0.167448 Mg\n0.466645 0.933288 0.167448 Mg\n0.268176 0.336138 0.167975 Mg\n0.067962 0.336138 0.167975 Mg\n0.067962 0.731824 0.167975 Mg\n0.663862 0.731824 0.167975 Mg\n0.268176 0.932038 0.167975 Mg\n0.663862 0.932038 0.167975 Mg\n0.068994 0.137990 0.172148 Mg\n0.862009 0.931005 0.172148 Mg\n0.068994 0.931005 0.172148 Mg\n0.800103 0.199896 0.332744 Mg\n0.399792 0.199897 0.332744 Mg\n0.800103 0.600208 0.332744 Mg\n0.600061 0.200122 0.332950 Mg\n0.600061 0.399938 0.332950 Mg\n0.799878 0.399939 0.332950 Mg\n0.199953 0.599976 0.333746 Mg\n0.400024 0.599976 0.333746 Mg\n0.400024 0.800048 0.333746 Mg\n0.400607 0.000188 0.333863 Mg\n0.599581 0.000189 0.333863 Mg\n0.400607 0.400419 0.333863 Mg\n0.999812 0.400419 0.333863 Mg\n0.599581 0.599393 0.333863 Mg\n0.999812 0.599393 0.333863 Mg\n0.200222 0.400444 0.334091 Mg\n0.200222 0.799777 0.334091 Mg\n0.599555 0.799778 0.334091 Mg\n0.000000 0.000000 0.334276 Mg\n0.201143 0.000247 0.334373 Mg\n0.799104 0.000248 0.334373 Mg\n0.201143 0.200896 0.334373 Mg\n0.999753 0.200896 0.334373 Mg\n0.999753 0.798856 0.334373 Mg\n0.799104 0.798857 0.334373 Mg\n0.866388 0.133612 0.500000 Mg\n0.267224 0.133612 0.500000 Mg\n0.066788 0.133577 0.500000 Mg\n0.667043 0.134067 0.500000 Mg\n0.467024 0.134067 0.500000 Mg\n0.865933 0.332957 0.500000 Mg\n0.467024 0.332957 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066965 0.333856 0.500000 Mg\n0.266891 0.333856 0.500000 Mg\n0.667043 0.532976 0.500000 Mg\n0.865933 0.532976 0.500000 Mg\n0.466742 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.266846 0.533692 0.500000 Mg\n0.866388 0.732776 0.500000 Mg\n0.066965 0.733109 0.500000 Mg\n0.666144 0.733109 0.500000 Mg\n0.466308 0.733155 0.500000 Mg\n0.266846 0.733155 0.500000 Mg\n0.266891 0.933035 0.500000 Mg\n0.666144 0.933035 0.500000 Mg\n0.066788 0.933211 0.500000 Mg\n0.866423 0.933212 0.500000 Mg\n0.466742 0.933484 0.500000 Mg\n0.201143 0.000247 0.665627 Mg\n0.799104 0.000248 0.665627 Mg\n0.201143 0.200896 0.665627 Mg\n0.999753 0.200896 0.665627 Mg\n0.999753 0.798856 0.665627 Mg\n0.799104 0.798857 0.665627 Mg\n0.000000 0.000000 0.665724 Mg\n0.200222 0.400444 0.665910 Mg\n0.200222 0.799777 0.665910 Mg\n0.599555 0.799778 0.665910 Mg\n0.400607 0.000188 0.666138 Mg\n0.599581 0.000189 0.666138 Mg\n0.400607 0.400419 0.666138 Mg\n0.999812 0.400419 0.666138 Mg\n0.599581 0.599393 0.666138 Mg\n0.999812 0.599393 0.666138 Mg\n0.199953 0.599976 0.666254 Mg\n0.400024 0.599976 0.666254 Mg\n0.400024 0.800048 0.666254 Mg\n0.600061 0.200122 0.667050 Mg\n0.600061 0.399938 0.667050 Mg\n0.799878 0.399939 0.667050 Mg\n0.800103 0.199896 0.667256 Mg\n0.399792 0.199897 0.667256 Mg\n0.800103 0.600208 0.667256 Mg\n0.068994 0.137990 0.827852 Mg\n0.862009 0.931005 0.827852 Mg\n0.068994 0.931005 0.827852 Mg\n0.268176 0.336138 0.832025 Mg\n0.067962 0.336138 0.832025 Mg\n0.067962 0.731824 0.832025 Mg\n0.663862 0.731824 0.832025 Mg\n0.268176 0.932038 0.832025 Mg\n0.663862 0.932038 0.832025 Mg\n0.466645 0.533355 0.832553 Mg\n0.066711 0.533355 0.832553 Mg\n0.466645 0.933288 0.832553 Mg\n0.267151 0.534302 0.832640 Mg\n0.267151 0.732848 0.832640 Mg\n0.465697 0.732848 0.832640 Mg\n0.465511 0.132900 0.833442 Mg\n0.667389 0.132901 0.833442 Mg\n0.465511 0.332611 0.833442 Mg\n0.867100 0.332611 0.833442 Mg\n0.667389 0.534489 0.833442 Mg\n0.867100 0.534489 0.833442 Mg\n0.666666 0.333333 0.833793 Mg\n0.868545 0.131455 0.835476 Mg\n0.262909 0.131455 0.835476 Mg\n0.868545 0.737091 0.835476 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Eu",
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],
"chemical_system": "Eu-Mg",
"density": 1.8055810545404094,
"density_atomic": 0.04322403137768481,
"volume": 3470.2917617591825,
"volume_molar": 13.932390311721456,
"formula_full": "Eu1 Mg149",
"formula_reduced": "EuMg149",
"formula_anonymous": "AB149",
"energy": -252.39397747,
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"updated_at": "2021-11-28T01:37:26.185000Z",
"spacegroup": 187
},
{
"id": "mp-6120",
"created_at": "2022-09-04T14:42:57.250458Z",
"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 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Al\n0.120858 0.496331 0.623848 Al\n0.127517 0.124527 0.503669 Al\n0.379142 0.876152 0.003669 Al\n0.872483 0.997010 0.876152 Al\n0.879142 0.503669 0.376152 Al\n0.257542 0.628771 0.378771 Al\n0.750000 0.621229 0.878771 Al\n0.757542 0.878771 0.128771 Al\n0.250000 0.871229 0.628771 Al\n0.742458 0.371229 0.621229 Al\n0.250000 0.378771 0.121229 Al\n0.242458 0.121229 0.871229 Al\n0.750000 0.128771 0.371229 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.500958 0.750958 0.250000 Mo\n0.499042 0.249042 0.750000 Mo\n0.000958 0.750000 0.250958 Mo\n0.500958 0.750000 0.750958 Mo\n0.999042 0.250000 0.749042 Mo\n0.499042 0.250000 0.249042 Mo\n0.000958 0.250958 0.250000 Mo\n0.999042 0.749042 0.750000 Mo\n0.999253 0.587117 0.912934 O\n0.325817 0.413682 0.412934 O\n0.499253 0.412934 0.087117 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"elements": [
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"Al",
"Mo",
"O"
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"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
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"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
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"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
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0.628390 Te\n0.011198 0.628390 0.800075 Te\n0.995842 0.288229 0.128004 Te\n0.004158 0.128004 0.288229 Te\n0.504158 0.788229 0.628004 Te\n0.495842 0.628004 0.788229 Te\n0.732711 0.626673 0.936568 Te\n0.267289 0.936568 0.626673 Te\n0.767289 0.126673 0.436568 Te\n0.232711 0.436568 0.126673 Te\n0.743953 0.460091 0.124021 Te\n0.256047 0.124021 0.460091 Te\n0.756047 0.960091 0.624021 Te\n0.243953 0.624021 0.960091 Te\n0.505561 0.285479 0.901624 Te\n0.494439 0.901624 0.285479 Te\n0.994439 0.785479 0.401624 Te\n0.005561 0.401624 0.785479 Te\n0.997296 0.290996 0.903814 Te\n0.002704 0.903814 0.290996 Te\n0.502704 0.790996 0.403814 Te\n0.497296 0.403814 0.790996 Te\n0.757433 0.849188 0.961753 Te\n0.242567 0.961753 0.849188 Te\n0.742567 0.349188 0.461753 Te\n0.257433 0.461753 0.349188 Te\n0.748890 0.459008 0.343709 Te\n0.251110 0.343709 0.459008 Te\n0.751110 0.959008 0.843709 Te\n0.248890 0.843709 0.959008 Te\n0.753218 0.196039 0.183808 Te\n0.246782 0.183808 0.196039 Te\n0.746782 0.696039 0.683808 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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Br-O-Te",
"density": 5.095071765243394,
"density_atomic": 0.0496052941950532,
"volume": 3467.371835830225,
"volume_molar": 12.140117013156527,
"formula_full": "Ba24 Te40 Br8 O100",
"formula_reduced": "Ba6Te10Br2O25",
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"energy": -1042.39589355,
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"updated_at": "2021-11-28T01:37:03.923000Z",
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},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
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"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
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],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
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"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
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"created_at": "2022-09-04T14:47:07.504917Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7549746643420718,
"density_atomic": 0.04329634606646207,
"volume": 3464.4955897604486,
"volume_molar": 13.909120069291088,
"formula_full": "Ca1 Mg149",
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"energy": -244.38903289,
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"band_gap": 0.4999000000000002,
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"updated_at": "2021-11-28T01:37:56.797000Z",
"spacegroup": 187
},
{
"id": "mp-1185557",
"created_at": "2022-09-04T14:42:54.248581Z",
"structure_string": "Mg149 Bi1\n1.0\n13.857159 -8.000439 0.000000\n-0.000000 16.000879 -0.000000\n0.000000 0.000000 15.621934\nMg Bi\n149 1\ndirect\n0.796495 0.001011 -0.000000 Mg\n0.204515 0.001011 -0.000000 Mg\n0.799707 0.200292 -0.000000 Mg\n0.400585 0.200292 -0.000000 Mg\n0.600201 0.200402 -0.000000 Mg\n0.204515 0.203505 -0.000000 Mg\n0.998989 0.203505 -0.000000 Mg\n0.199845 0.399690 -0.000000 Mg\n0.799598 0.399800 -0.000000 Mg\n0.600201 0.399800 -0.000000 Mg\n0.000170 0.401199 -0.000000 Mg\n0.401030 0.401199 -0.000000 Mg\n0.000170 0.598970 -0.000000 Mg\n0.598801 0.598970 -0.000000 Mg\n0.799707 0.599415 -0.000000 Mg\n0.399880 0.600120 -0.000000 Mg\n0.200242 0.600121 -0.000000 Mg\n0.796495 0.795485 -0.000000 Mg\n0.998989 0.795485 -0.000000 Mg\n0.399880 0.799758 -0.000000 Mg\n0.199845 0.800155 -0.000000 Mg\n0.600310 0.800156 -0.000000 Mg\n0.598801 0.999830 -0.000000 Mg\n0.401030 0.999830 -0.000000 Mg\n0.466818 0.133377 0.166336 Mg\n0.666559 0.133377 0.166336 Mg\n0.466818 0.333441 0.166336 Mg\n0.866623 0.333441 0.166336 Mg\n0.666559 0.533182 0.166336 Mg\n0.866623 0.533182 0.166336 Mg\n0.666667 0.333333 0.166540 Mg\n0.266682 0.533364 0.166545 Mg\n0.266682 0.733318 0.166545 Mg\n0.466636 0.733318 0.166545 Mg\n0.066397 0.333413 0.166446 Mg\n0.267018 0.333413 0.166446 Mg\n0.666586 0.732982 0.166446 Mg\n0.066397 0.732983 0.166446 Mg\n0.666586 0.933603 0.166446 Mg\n0.267018 0.933603 0.166446 Mg\n0.466557 0.533443 0.166508 Mg\n0.066886 0.533443 0.166508 Mg\n0.466557 0.933114 0.166508 Mg\n0.267302 0.133651 0.167210 Mg\n0.866349 0.133651 0.167210 Mg\n0.866349 0.732698 0.167210 Mg\n0.067582 0.135164 0.170198 Mg\n0.864836 0.932418 0.170198 Mg\n0.067582 0.932418 0.170198 Mg\n0.199910 0.399820 0.332905 Mg\n0.199910 0.800090 0.332905 Mg\n0.600180 0.800090 0.332905 Mg\n0.799886 0.200114 0.333092 Mg\n0.400227 0.200114 0.333092 Mg\n0.799886 0.599772 0.333092 Mg\n0.600168 0.200335 0.333054 Mg\n0.799665 0.399832 0.333054 Mg\n0.600168 0.399832 0.333054 Mg\n0.399989 0.000029 0.333264 Mg\n0.600039 0.000029 0.333264 Mg\n0.999971 0.399961 0.333264 Mg\n0.399989 0.399961 0.333264 Mg\n0.999971 0.600011 0.333264 Mg\n0.600039 0.600011 0.333264 Mg\n0.399867 0.600132 0.333102 Mg\n0.200265 0.600133 0.333102 Mg\n0.399867 0.799735 0.333102 Mg\n-0.000000 0.000000 0.333757 Mg\n0.799965 0.000251 0.334357 Mg\n0.200287 0.000251 0.334357 Mg\n0.999749 0.200035 0.334357 Mg\n0.200287 0.200035 0.334357 Mg\n0.799965 0.799714 0.334357 Mg\n0.999749 0.799714 0.334357 Mg\n0.466662 0.133155 0.500000 Mg\n0.666493 0.133155 0.500000 Mg\n0.066564 0.133128 0.500000 Mg\n0.266786 0.133394 0.500000 Mg\n0.866607 0.133394 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066744 0.333443 0.500000 Mg\n0.266700 0.333443 0.500000 Mg\n0.866845 0.333507 0.500000 Mg\n0.466662 0.333507 0.500000 Mg\n0.866845 0.533338 0.500000 Mg\n0.666493 0.533338 0.500000 Mg\n0.466625 0.533375 0.500000 Mg\n0.066750 0.533375 0.500000 Mg\n0.266620 0.533240 0.500000 Mg\n0.866607 0.733214 0.500000 Mg\n0.266620 0.733380 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.066744 0.733300 0.500000 Mg\n0.666557 0.733300 0.500000 Mg\n0.466625 0.933250 0.500000 Mg\n0.266700 0.933256 0.500000 Mg\n0.666557 0.933256 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.799965 0.000251 0.665643 Mg\n0.200287 0.000251 0.665643 Mg\n0.999749 0.200035 0.665643 Mg\n0.200287 0.200035 0.665643 Mg\n0.799965 0.799714 0.665643 Mg\n0.999749 0.799714 0.665643 Mg\n0.000000 0.000000 0.666243 Mg\n0.399867 0.600132 0.666898 Mg\n0.200265 0.600133 0.666898 Mg\n0.399867 0.799735 0.666898 Mg\n0.399989 0.000029 0.666736 Mg\n0.600039 0.000029 0.666736 Mg\n0.999971 0.399961 0.666736 Mg\n0.399989 0.399961 0.666736 Mg\n0.999971 0.600011 0.666736 Mg\n0.600039 0.600011 0.666736 Mg\n0.600168 0.200335 0.666946 Mg\n0.799665 0.399832 0.666946 Mg\n0.600168 0.399832 0.666946 Mg\n0.799886 0.200114 0.666908 Mg\n0.400227 0.200114 0.666908 Mg\n0.799886 0.599772 0.666908 Mg\n0.199910 0.399820 0.667095 Mg\n0.199910 0.800090 0.667095 Mg\n0.600180 0.800090 0.667095 Mg\n0.067582 0.135164 0.829802 Mg\n0.864836 0.932418 0.829802 Mg\n0.067582 0.932418 0.829802 Mg\n0.267302 0.133651 0.832790 Mg\n0.866349 0.133651 0.832790 Mg\n0.866349 0.732698 0.832790 Mg\n0.466557 0.533443 0.833492 Mg\n0.066886 0.533443 0.833492 Mg\n0.466557 0.933114 0.833492 Mg\n0.066397 0.333413 0.833554 Mg\n0.267018 0.333413 0.833554 Mg\n0.666586 0.732982 0.833554 Mg\n0.066397 0.732983 0.833554 Mg\n0.666586 0.933603 0.833554 Mg\n0.267018 0.933603 0.833554 Mg\n0.266682 0.533364 0.833455 Mg\n0.266682 0.733318 0.833455 Mg\n0.466636 0.733318 0.833455 Mg\n0.666667 0.333333 0.833460 Mg\n0.466818 0.133377 0.833664 Mg\n0.666559 0.133377 0.833664 Mg\n0.466818 0.333441 0.833664 Mg\n0.866623 0.333441 0.833664 Mg\n0.666559 0.533182 0.833664 Mg\n0.866623 0.533182 0.833664 Mg\n0.000000 0.000000 -0.000000 Bi\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
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"formula_full": "Mg149 Bi1",
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"energy": -246.4498248,
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"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
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"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
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"band_gap": 0.0012,
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"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-686076",
"created_at": "2022-09-04T14:41:26.346882Z",
"structure_string": "Ga36 Te60 Pb6\n1.0\n7.432286 -12.873098 0.000000\n7.432286 12.873098 0.000000\n0.000000 0.000000 18.095032\nGa Te Pb\n36 60 6\ndirect\n0.072772 0.988587 0.413805 Ga\n0.084185 0.011413 0.919528 Ga\n0.219250 0.144184 0.735766 Ga\n0.075066 0.855816 0.597567 Ga\n0.521645 0.406944 0.731109 Ga\n0.114701 0.593056 0.602225 Ga\n0.812029 0.555570 0.592058 Ga\n0.256459 0.444430 0.741275 Ga\n0.747677 0.323584 0.748230 Ga\n0.424093 0.676416 0.585103 Ga\n0.187971 0.743541 0.074609 Ga\n0.444430 0.256459 0.258725 Ga\n0.252418 0.595015 0.415800 Ga\n0.252323 0.575907 0.918436 Ga\n0.676416 0.424093 0.414897 Ga\n0.342597 0.747582 0.749133 Ga\n0.478355 0.885299 0.935558 Ga\n0.593056 0.114701 0.397775 Ga\n0.404985 0.657403 0.082467 Ga\n0.780750 0.924934 0.930901 Ga\n0.855816 0.075066 0.402433 Ga\n0.575907 0.252323 0.081564 Ga\n0.323584 0.747677 0.251770 Ga\n0.915815 0.927228 0.747139 Ga\n0.988587 0.072772 0.586195 Ga\n0.657403 0.404985 0.917533 Ga\n0.595015 0.252418 0.584200 Ga\n0.927228 0.915815 0.252861 Ga\n0.011413 0.084185 0.080472 Ga\n0.924934 0.780750 0.069099 Ga\n0.144184 0.219250 0.264234 Ga\n0.747582 0.342597 0.250867 Ga\n0.885299 0.478355 0.064442 Ga\n0.406944 0.521645 0.268891 Ga\n0.555570 0.812029 0.407942 Ga\n0.743541 0.187971 0.925391 Ga\n0.033741 0.135224 0.729194 Te\n0.898517 0.864776 0.604140 Te\n0.000000 0.844795 0.833333 Te\n0.329485 0.332209 0.669092 Te\n0.997276 0.667791 0.664241 Te\n0.275189 0.146358 0.876462 Te\n0.128831 0.853642 0.456871 Te\n0.246626 0.000000 0.666667 Te\n0.060788 0.539426 0.460647 Te\n0.521362 0.460574 0.872686 Te\n0.657516 0.575117 0.654860 Te\n0.082399 0.424883 0.678474 Te\n0.536106 0.235245 0.727651 Te\n0.300862 0.764755 0.605682 Te\n0.338722 0.511468 0.497584 Te\n0.827253 0.488532 0.835749 Te\n0.432720 0.629911 0.729333 Te\n0.802809 0.370089 0.604000 Te\n0.782194 0.174282 0.785627 Te\n0.607912 0.825718 0.547706 Te\n0.172747 0.661278 0.830917 Te\n0.511468 0.338722 0.502416 Te\n0.342484 0.917601 0.011807 Te\n0.424883 0.082399 0.321526 Te\n0.197191 0.567280 0.062667 Te\n0.629911 0.432720 0.270667 Te\n0.478638 0.939212 0.793981 Te\n0.539426 0.060788 0.539353 Te\n0.217806 0.392088 0.881039 Te\n0.825718 0.607912 0.452294 Te\n0.463894 0.699138 0.939015 Te\n0.764755 0.300862 0.394318 Te\n0.670515 0.002724 0.997574 Te\n0.667791 0.997276 0.335759 Te\n0.174282 0.782194 0.214373 Te\n0.392088 0.217806 0.118961 Te\n0.724811 0.871169 0.790204 Te\n0.853642 0.128831 0.543129 Te\n0.844795 0.000000 0.166667 Te\n0.753374 0.753374 0.000000 Te\n0.000000 0.246626 0.333333 Te\n0.966259 0.101483 0.937473 Te\n0.864776 0.898517 0.395860 Te\n0.699138 0.463894 0.060985 Te\n0.235245 0.536106 0.272349 Te\n0.567280 0.197191 0.937333 Te\n0.370089 0.802809 0.396000 Te\n0.871169 0.724811 0.209796 Te\n0.146358 0.275189 0.123538 Te\n0.661278 0.172747 0.169083 Te\n0.488532 0.827253 0.164251 Te\n0.155205 0.155205 0.500000 Te\n0.101483 0.966259 0.062527 Te\n0.135224 0.033741 0.270806 Te\n0.002724 0.670515 0.002426 Te\n0.332209 0.329485 0.330908 Te\n0.460574 0.521362 0.127314 Te\n0.939212 0.478638 0.206019 Te\n0.917601 0.342484 0.988193 Te\n0.575117 0.657516 0.345140 Te\n0.263225 0.918061 0.846160 Pb\n0.081939 0.345164 0.512827 Pb\n0.654836 0.736775 0.179494 Pb\n0.345164 0.081939 0.487173 Pb\n0.736775 0.654836 0.820506 Pb\n0.918061 0.263225 0.153840 Pb\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Pb"
],
"chemical_system": "Ga-Pb-Te",
"density": 5.471551819733505,
"density_atomic": 0.02945814068258204,
"volume": 3462.5403245599405,
"volume_molar": 20.44304433497652,
"formula_full": "Ga36 Te60 Pb6",
"formula_reduced": "Ga6Te10Pb",
"formula_anonymous": "AB6C10",
"energy": -380.16322404,
"energy_per_atom": -3.727090431764706,
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"band_gap": 1.0010000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.284000Z",
"spacegroup": 154
},
{
"id": "mp-581958",
"created_at": "2022-09-04T14:41:52.563554Z",
"structure_string": "Nd26 Cd116\n1.0\n15.977513 0.000000 0.000000\n-7.988757 13.836933 0.000000\n0.000000 0.000000 15.661938\nNd Cd\n26 116\ndirect\n0.410937 0.205468 0.552385 Nd\n0.871736 0.743473 0.250000 Nd\n0.205468 0.410937 0.052385 Nd\n0.086344 0.543172 0.750000 Nd\n0.794532 0.589063 0.947615 Nd\n0.794532 0.205468 0.552385 Nd\n0.913656 0.456828 0.250000 Nd\n0.794532 0.205468 0.947615 Nd\n0.794532 0.589063 0.552385 Nd\n0.456828 0.913656 0.750000 Nd\n0.128264 0.871736 0.750000 Nd\n0.871736 0.128264 0.250000 Nd\n0.589063 0.794532 0.052385 Nd\n0.589063 0.794532 0.447615 Nd\n0.205468 0.794532 0.447615 Nd\n0.000000 0.000000 0.000000 Nd\n0.456828 0.543172 0.750000 Nd\n0.543172 0.086344 0.250000 Nd\n0.128264 0.256527 0.750000 Nd\n0.743473 0.871736 0.750000 Nd\n0.205468 0.410937 0.447615 Nd\n0.410937 0.205468 0.947615 Nd\n0.000000 0.000000 0.500000 Nd\n0.256527 0.128264 0.250000 Nd\n0.205468 0.794532 0.052385 Nd\n0.543172 0.456828 0.250000 Nd\n0.907463 0.092537 0.655696 Cd\n0.000000 0.198992 0.000000 Cd\n0.634960 0.963931 0.602524 Cd\n0.365040 0.328971 0.397476 Cd\n0.671029 0.634960 0.102524 Cd\n0.600311 0.399689 0.051928 Cd\n0.634960 0.671029 0.897476 Cd\n0.963931 0.634960 0.102524 Cd\n0.200621 0.600311 0.948072 Cd\n0.092537 0.907463 0.344304 Cd\n0.561261 0.122523 0.645430 Cd\n0.814925 0.907463 0.344304 Cd\n0.732659 0.267341 0.750000 Cd\n0.438739 0.877477 0.354570 Cd\n0.328971 0.365040 0.897476 Cd\n0.036069 0.671029 0.897476 Cd\n0.530256 0.765128 0.841578 Cd\n0.801008 0.801008 0.000000 Cd\n0.365040 0.036069 0.397476 Cd\n0.000000 0.198992 0.500000 Cd\n0.918208 0.641660 0.750000 Cd\n0.198992 0.198992 0.500000 Cd\n0.671029 0.036069 0.102524 Cd\n0.600311 0.399689 0.448072 Cd\n0.765128 0.530256 0.341578 Cd\n0.765128 0.530256 0.158422 Cd\n0.963931 0.328971 0.102524 Cd\n0.666667 0.333333 0.595390 Cd\n0.276548 0.918208 0.250000 Cd\n0.469744 0.234872 0.341578 Cd\n0.036069 0.365040 0.602524 Cd\n0.333333 0.666667 0.750000 Cd\n0.723452 0.081792 0.750000 Cd\n0.036069 0.365040 0.897476 Cd\n0.801008 0.000000 0.500000 Cd\n0.600311 0.200621 0.448072 Cd\n0.671029 0.036069 0.397476 Cd\n0.358340 0.081792 0.750000 Cd\n0.918208 0.276548 0.750000 Cd\n0.000000 0.801008 0.000000 Cd\n0.438739 0.561261 0.145430 Cd\n0.122523 0.561261 0.354570 Cd\n0.500000 0.000000 0.500000 Cd\n0.907463 0.814925 0.844304 Cd\n0.092537 0.185075 0.155696 Cd\n0.036069 0.671029 0.602524 Cd\n0.328971 0.365040 0.602524 Cd\n0.561261 0.122523 0.854570 Cd\n0.200621 0.600311 0.551928 Cd\n0.634960 0.671029 0.602524 Cd\n0.438739 0.561261 0.354570 Cd\n0.000000 0.000000 0.250000 Cd\n0.600311 0.200621 0.051928 Cd\n0.799379 0.399689 0.448072 Cd\n0.732659 0.465317 0.750000 Cd\n0.399689 0.799379 0.948072 Cd\n0.666667 0.333333 0.904610 Cd\n0.234872 0.469744 0.841578 Cd\n0.765128 0.234872 0.158422 Cd\n0.276548 0.358340 0.250000 Cd\n0.399689 0.600311 0.551928 Cd\n0.365040 0.036069 0.102524 Cd\n0.765128 0.234872 0.341578 Cd\n0.814925 0.907463 0.155696 Cd\n0.328971 0.963931 0.897476 Cd\n0.877477 0.438739 0.854570 Cd\n0.907463 0.814925 0.655696 Cd\n0.122523 0.561261 0.145430 Cd\n0.963931 0.328971 0.397476 Cd\n0.641660 0.723452 0.250000 Cd\n0.561261 0.438739 0.854570 Cd\n0.469744 0.234872 0.158422 Cd\n0.801008 0.801008 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.185075 0.092537 0.655696 Cd\n0.198992 0.198992 0.000000 Cd\n0.198992 0.000000 0.500000 Cd\n0.081792 0.358340 0.250000 Cd\n0.671029 0.634960 0.397476 Cd\n0.530256 0.765128 0.658422 Cd\n0.799379 0.399689 0.051928 Cd\n0.365040 0.328971 0.102524 Cd\n0.234872 0.765128 0.841578 Cd\n0.666667 0.333333 0.250000 Cd\n0.438739 0.877477 0.145430 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234872 0.765128 0.658422 Cd\n0.333333 0.666667 0.404610 Cd\n0.198992 0.000000 0.000000 Cd\n0.081792 0.723452 0.250000 Cd\n0.000000 0.801008 0.500000 Cd\n0.634960 0.963931 0.897476 Cd\n0.500000 0.500000 0.500000 Cd\n0.185075 0.092537 0.844304 Cd\n0.534683 0.267341 0.750000 Cd\n0.092537 0.907463 0.155696 Cd\n0.907463 0.092537 0.844304 Cd\n0.561261 0.438739 0.645430 Cd\n0.358340 0.276548 0.750000 Cd\n0.267341 0.732659 0.250000 Cd\n0.963931 0.634960 0.397476 Cd\n0.333333 0.666667 0.095390 Cd\n0.267341 0.534683 0.250000 Cd\n0.801008 0.000000 0.000000 Cd\n0.641660 0.918208 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.877477 0.438739 0.645430 Cd\n0.328971 0.963931 0.602524 Cd\n0.000000 0.500000 0.000000 Cd\n0.092537 0.185075 0.344304 Cd\n0.399689 0.600311 0.948072 Cd\n0.234872 0.469744 0.658422 Cd\n0.723452 0.641660 0.750000 Cd\n0.399689 0.799379 0.551928 Cd\n0.465317 0.732659 0.250000 Cd\n",
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"elements": [
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],
"chemical_system": "Cd-Nd",
"density": 8.052012637600848,
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"volume": 3462.5377586678783,
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"formula_full": "Nd26 Cd116",
"formula_reduced": "Nd13Cd58",
"formula_anonymous": "A13B58",
"energy": -266.3671589,
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"total_magnetization": 6.06e-05,
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"updated_at": "2021-11-28T01:35:32.197000Z",
"spacegroup": 194
}
]
}