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{
"id": "mp-560093",
"created_at": "2022-09-04T14:43:11.696237Z",
"structure_string": "Sr10 Sm6 Al6 Si30 N54 O7\n1.0\n0.000000 8.537184 16.771194\n4.984266 0.000000 16.771194\n4.984266 8.537184 0.000000\nSr Sm Al Si N O\n10 6 6 30 54 7\ndirect\n0.339053 0.660947 0.982662 Sr\n0.017338 0.982662 0.660947 Sr\n0.658270 0.644446 0.012782 Sr\n0.027050 0.678923 0.972950 Sr\n0.863049 0.136951 0.136951 Sr\n0.355554 0.341730 0.315498 Sr\n0.321077 0.972950 0.678923 Sr\n0.987218 0.315498 0.341730 Sr\n0.684502 0.012782 0.644446 Sr\n0.491817 0.508183 0.508183 Sr\n0.289672 0.317970 0.710328 Sm\n0.050663 0.335469 0.949337 Sm\n0.682030 0.710328 0.317970 Sm\n0.941569 0.558431 0.558431 Sm\n0.664531 0.949337 0.335469 Sm\n0.441569 0.058431 0.058431 Sm\n0.262273 0.558183 0.090785 Al\n0.441817 0.737727 0.911241 Al\n0.132079 0.760188 0.867921 Al\n0.909215 0.911241 0.737727 Al\n0.239812 0.867921 0.760188 Al\n0.088759 0.090785 0.558183 Al\n0.570259 0.524987 0.121323 Si\n0.515418 0.956186 0.666743 Si\n0.878677 0.216569 0.429741 Si\n0.224311 0.872848 0.281972 Si\n0.929382 0.249934 0.893866 Si\n0.620870 0.281972 0.872848 Si\n0.010184 0.652732 0.310018 Si\n0.750066 0.070618 0.073182 Si\n0.337365 0.320855 0.009437 Si\n0.861653 0.666743 0.956186 Si\n0.475013 0.429741 0.216569 Si\n0.127152 0.775689 0.379130 Si\n0.347268 0.989816 0.972934 Si\n0.242973 0.566355 0.578830 Si\n0.990563 0.667656 0.662635 Si\n0.332344 0.009437 0.320855 Si\n0.582699 0.224244 0.417301 Si\n0.783431 0.121323 0.524987 Si\n0.106134 0.073182 0.070618 Si\n0.689982 0.972934 0.989816 Si\n0.718028 0.379130 0.775689 Si\n0.421170 0.388158 0.757027 Si\n0.027066 0.310018 0.652732 Si\n0.043814 0.484582 0.138347 Si\n0.926818 0.893866 0.249934 Si\n0.333257 0.138347 0.484582 Si\n0.433645 0.757027 0.388158 Si\n0.775756 0.417301 0.224244 Si\n0.679145 0.662635 0.667656 Si\n0.611842 0.578830 0.566355 Si\n0.863712 0.484833 0.644777 N\n0.070680 0.068479 0.756175 N\n0.929701 0.643627 0.286980 N\n0.355223 0.993322 0.136288 N\n0.484498 0.965044 0.515502 N\n0.293643 0.588823 0.219629 N\n0.434013 0.724108 0.565987 N\n0.632247 0.367753 0.856779 N\n0.515167 0.136288 0.993322 N\n0.411177 0.706357 0.102095 N\n0.143221 0.856779 0.367753 N\n0.764216 0.082725 0.235784 N\n0.175221 0.530989 0.633799 N\n0.503306 0.787753 0.858106 N\n0.366574 0.075026 0.316868 N\n0.469011 0.824779 0.340009 N\n0.356373 0.070299 0.860309 N\n0.074456 0.060475 0.258542 N\n0.924974 0.633426 0.758468 N\n0.977256 0.303550 0.836852 N\n0.606528 0.258542 0.060475 N\n0.139691 0.286980 0.643627 N\n0.104666 0.756175 0.068479 N\n0.141894 0.149165 0.496694 N\n0.163148 0.117658 0.022744 N\n0.433825 0.406038 0.396994 N\n0.683132 0.758468 0.633426 N\n0.113398 0.745175 0.556866 N\n0.593962 0.566175 0.236857 N\n0.763143 0.396994 0.406038 N\n0.552908 0.447092 0.217145 N\n0.443134 0.415439 0.886602 N\n0.212247 0.496694 0.149165 N\n0.254825 0.886602 0.415439 N\n0.659991 0.633799 0.530989 N\n0.897905 0.219629 0.588823 N\n0.850835 0.858106 0.787753 N\n0.741458 0.393472 0.925544 N\n0.275892 0.565987 0.724108 N\n0.882342 0.836852 0.303550 N\n0.241532 0.316868 0.075026 N\n0.584561 0.556866 0.745175 N\n0.006678 0.644777 0.484833 N\n0.696450 0.022744 0.117658 N\n0.782855 0.217145 0.447092 N\n0.366201 0.340009 0.824779 N\n0.243825 0.895334 0.929320 N\n0.780371 0.102095 0.706357 N\n0.939525 0.925544 0.393472 N\n0.603006 0.236857 0.566175 N\n0.917275 0.235784 0.082725 N\n0.931521 0.929320 0.895334 N\n0.034956 0.515502 0.965044 N\n0.713020 0.860309 0.070299 N\n0.792597 0.636193 0.027478 O\n0.529792 0.179658 0.470208 O\n0.363807 0.207403 0.456267 O\n0.215357 0.784643 0.784643 O\n0.543733 0.027478 0.636193 O\n0.972522 0.456267 0.207403 O\n0.820342 0.470208 0.179658 O\n",
"nsites": 113,
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"elements": [
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"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sm-Sr",
"density": 4.247873135888594,
"density_atomic": 0.07917145232359157,
"volume": 1427.282141271623,
"volume_molar": 7.606454830948601,
"formula_full": "Sr10 Sm6 Al6 Si30 N54 O7",
"formula_reduced": "Sr10Sm6Al6Si30N54O7",
"formula_anonymous": "A6B6C7D10E30F54",
"energy": -903.03261265,
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"updated_at": "2021-11-28T01:36:05.052000Z",
"spacegroup": 42
},
{
"id": "mp-1217801",
"created_at": "2022-09-04T14:40:54.693021Z",
"structure_string": "Sr1 Ti1 Nb2 Bi2 Pb1 O12\n1.0\n-2.792581 -2.792581 0.000000\n-2.792581 2.792581 0.000000\n-2.792581 0.000000 -16.516090\nSr Ti Nb Bi Pb O\n1 1 2 2 1 12\ndirect\n0.940344 0.940344 0.119313 Sr\n0.499144 0.499144 0.001713 Ti\n0.628618 0.628618 0.742765 Nb\n0.372710 0.372710 0.254581 Nb\n0.212380 0.212380 0.575240 Bi\n0.786673 0.786673 0.426655 Bi\n0.057570 0.057570 0.884859 Pb\n0.559871 0.559871 0.880258 O\n0.439619 0.439619 0.120763 O\n0.249861 0.749861 0.500278 O\n0.749861 0.249861 0.500278 O\n0.121795 0.621795 0.756411 O\n0.380705 0.880705 0.238589 O\n0.880705 0.380705 0.238589 O\n0.621795 0.121795 0.756411 O\n0.686272 0.686272 0.627456 O\n0.315173 0.315173 0.369654 O\n0.998453 0.498453 0.003094 O\n0.498453 0.998453 0.003094 O\n",
"nsites": 19,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Nb-O-Pb-Sr-Ti",
"density": 7.338639370702177,
"density_atomic": 0.07375726543227559,
"volume": 257.60174117959843,
"volume_molar": 8.164810238971738,
"formula_full": "Sr1 Ti1 Nb2 Bi2 Pb1 O12",
"formula_reduced": "SrTiNb2Bi2PbO12",
"formula_anonymous": "ABCD2E2F12",
"energy": -151.10487301,
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"updated_at": "2021-11-28T01:35:23.453000Z",
"spacegroup": 107
},
{
"id": "mp-720205",
"created_at": "2022-09-04T14:47:09.572828Z",
"structure_string": "Sr6 Tm6 Al8 Si16 N34 O8\n1.0\n6.090356 0.000000 0.000000\n2.651842 5.845339 0.000000\n1.001440 1.127452 28.483632\nSr Tm Al Si N O\n6 6 8 16 34 8\ndirect\n0.392833 0.323283 0.622235 Sr\n0.354133 0.250844 0.962887 Sr\n0.227713 0.378762 0.297918 Sr\n0.697291 0.583983 0.450304 Sr\n0.670865 0.727528 0.125896 Sr\n0.685733 0.608701 0.790741 Sr\n0.223249 0.400715 0.080137 Tm\n0.377583 0.141215 0.415502 Tm\n0.446801 0.163999 0.743133 Tm\n0.765424 0.554335 0.925393 Tm\n0.733186 0.636306 0.569251 Tm\n0.624311 0.795607 0.244859 Tm\n0.680493 0.235980 0.199958 Al\n0.657665 0.139821 0.518798 Al\n0.884052 0.802913 0.689988 Al\n0.753755 0.870236 0.347539 Al\n0.882608 0.809200 0.012870 Al\n0.357338 0.840709 0.679022 Al\n0.374782 0.752111 0.352063 Al\n0.359834 0.817348 0.023027 Al\n0.965242 0.042664 0.758065 Si\n0.998238 0.957431 0.934334 Si\n0.669385 0.145837 0.851109 Si\n0.148592 0.159861 0.517860 Si\n0.239865 0.156987 0.186829 Si\n0.998309 0.991187 0.427056 Si\n0.141889 0.200718 0.850155 Si\n0.061430 0.018912 0.098808 Si\n0.220550 0.577509 0.527863 Si\n0.199910 0.663632 0.191574 Si\n0.250801 0.565128 0.871340 Si\n0.850681 0.392606 0.672905 Si\n0.768809 0.343160 0.349580 Si\n0.801138 0.387510 0.033878 Si\n0.987906 0.944308 0.605049 Si\n0.104691 0.913200 0.277673 Si\n0.478378 0.499859 0.027625 N\n0.067272 0.175157 0.909916 N\n0.667603 0.340370 0.986655 N\n0.941413 0.116749 0.818473 N\n0.121515 0.125922 0.583150 N\n0.890844 0.295335 0.610966 N\n0.961253 0.058057 0.488406 N\n0.212157 0.084835 0.245895 N\n0.828166 0.101384 0.307315 N\n0.862485 0.302508 0.091066 N\n0.764447 0.288799 0.724000 N\n0.962096 0.254649 0.394837 N\n0.060536 0.493163 0.684703 N\n0.742068 0.602961 0.323743 N\n0.999125 0.491852 0.011477 N\n0.040255 0.501401 0.847433 N\n0.036399 0.460377 0.508770 N\n0.126938 0.451964 0.165408 N\n0.193759 0.686001 0.922730 N\n0.110693 0.681542 0.579679 N\n0.024076 0.742087 0.242865 N\n0.995241 0.813732 0.072941 N\n0.105156 0.973092 0.161164 N\n0.814024 0.875908 0.751788 N\n0.781151 0.911096 0.409091 N\n0.553842 0.432054 0.866861 N\n0.523407 0.461342 0.524732 N\n0.514398 0.556541 0.200233 N\n0.440854 0.089550 0.826483 N\n0.441782 0.031347 0.497943 N\n0.551546 0.045690 0.180373 N\n0.329681 0.008469 0.070644 N\n0.260682 0.922382 0.738963 N\n0.292854 0.820106 0.414940 N\n0.712740 0.006050 0.578051 O\n0.745161 0.982903 0.901667 O\n0.657764 0.174232 0.266487 O\n0.559991 0.979868 0.672717 O\n0.434748 0.013798 0.341203 O\n0.591065 0.847563 0.985177 O\n0.568852 0.589751 0.651247 O\n0.476496 0.415311 0.364748 O\n",
"nsites": 78,
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"elements": [
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],
"chemical_system": "Al-N-O-Si-Sr-Tm",
"density": 4.599570771357809,
"density_atomic": 0.07692134229785176,
"volume": 1014.0228663453571,
"volume_molar": 7.828959532038984,
"formula_full": "Sr6 Tm6 Al8 Si16 N34 O8",
"formula_reduced": "Sr3Tm3Al4Si8N17O4",
"formula_anonymous": "A3B3C4D4E8F17",
"energy": -589.6831657399999,
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"updated_at": "2021-11-28T01:37:55.778000Z",
"spacegroup": 1
},
{
"id": "mp-1218640",
"created_at": "2022-09-04T14:42:40.133940Z",
"structure_string": "Sr2 Y1 Cu2 Bi1 Pb1 O8\n1.0\n-1.887797 1.887797 15.572670\n1.887797 -1.887797 15.572670\n1.887797 1.887797 -15.572670\nSr Y Cu Bi Pb O\n2 1 2 1 1 8\ndirect\n0.616521 0.616521 0.000000 Sr\n0.388697 0.388697 0.000000 Sr\n0.501263 0.501263 0.000000 Y\n0.054801 0.054801 0.000000 Cu\n0.948873 0.948873 0.000000 Cu\n0.798722 0.798722 0.000000 Bi\n0.199787 0.199787 0.000000 Pb\n0.127841 0.127841 0.000000 O\n0.866548 0.866548 0.000000 O\n0.046177 0.546177 0.500000 O\n0.451226 0.951226 0.500000 O\n0.951226 0.451226 0.500000 O\n0.546177 0.046177 0.500000 O\n0.697561 0.697561 0.000000 O\n0.304580 0.304580 0.000000 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Bi-Cu-O-Pb-Sr-Y",
"density": 6.9971156576520706,
"density_atomic": 0.06757057334210226,
"volume": 221.9901246664976,
"volume_molar": 8.912371853810644,
"formula_full": "Sr2 Y1 Cu2 Bi1 Pb1 O8",
"formula_reduced": "Sr2YCu2BiPbO8",
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"energy": -97.67906824,
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"updated_at": "2021-11-28T01:36:05.775000Z",
"spacegroup": 107
},
{
"id": "mp-1219942",
"created_at": "2022-09-04T14:40:06.928722Z",
"structure_string": "Sr8 Y4 Cu8 Bi4 Pb4 O32\n1.0\n31.794616 0.000000 0.000000\n0.000000 5.405665 0.000000\n0.000000 5.398541 5.448806\nSr Y Cu Bi Pb O\n8 4 8 4 4 32\ndirect\n0.638744 0.286720 0.245675 Sr\n0.361507 0.723338 0.245358 Sr\n0.861507 0.276662 0.254642 Sr\n0.138744 0.713280 0.254325 Sr\n0.361256 0.713280 0.754325 Sr\n0.638493 0.276662 0.754642 Sr\n0.138493 0.723338 0.745358 Sr\n0.861256 0.286720 0.745675 Sr\n0.750045 0.271109 0.250802 Y\n0.250045 0.728891 0.249198 Y\n0.249955 0.728891 0.749198 Y\n0.749955 0.271109 0.750802 Y\n0.698895 0.774876 0.251458 Cu\n0.303601 0.224344 0.249092 Cu\n0.803601 0.775656 0.250908 Cu\n0.198895 0.225124 0.248542 Cu\n0.301105 0.225124 0.748542 Cu\n0.696399 0.775656 0.750908 Cu\n0.196399 0.224344 0.749092 Cu\n0.801105 0.774876 0.751458 Cu\n0.445163 0.221707 0.719940 Bi\n0.945163 0.778293 0.780060 Bi\n0.554837 0.778293 0.280060 Bi\n0.054837 0.221707 0.219940 Bi\n0.554340 0.815992 0.733695 Pb\n0.054340 0.184008 0.766305 Pb\n0.445660 0.184008 0.266305 Pb\n0.945660 0.815992 0.233695 Pb\n0.704343 0.278571 0.479790 O\n0.295994 0.265263 0.480391 O\n0.795994 0.734737 0.019609 O\n0.204343 0.721429 0.020210 O\n0.295657 0.721429 0.520210 O\n0.704006 0.734737 0.519609 O\n0.204006 0.265263 0.980391 O\n0.795657 0.278571 0.979790 O\n0.702474 0.271468 0.024157 O\n0.297101 0.183426 0.017556 O\n0.797101 0.816574 0.482444 O\n0.202474 0.728532 0.475843 O\n0.297526 0.728532 0.975843 O\n0.702899 0.816574 0.982444 O\n0.202899 0.183426 0.517556 O\n0.797526 0.271468 0.524157 O\n0.620575 0.781521 0.229870 O\n0.376250 0.238091 0.237826 O\n0.876250 0.761909 0.262174 O\n0.120575 0.218479 0.270130 O\n0.379425 0.218479 0.770130 O\n0.623750 0.761909 0.762174 O\n0.123750 0.238091 0.737826 O\n0.879425 0.781521 0.729870 O\n0.561520 0.128790 0.320505 O\n0.439991 0.679953 0.338228 O\n0.939991 0.320047 0.161772 O\n0.061520 0.871210 0.179495 O\n0.438480 0.871210 0.679495 O\n0.560009 0.320047 0.661772 O\n0.060009 0.679953 0.838228 O\n0.938480 0.128790 0.820505 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Bi-Cu-O-Pb-Sr-Y",
"density": 6.634506764715156,
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"volume": 936.4919697778159,
"volume_molar": 9.399477437686121,
"formula_full": "Sr8 Y4 Cu8 Bi4 Pb4 O32",
"formula_reduced": "Sr2YCu2BiPbO8",
"formula_anonymous": "ABCD2E2F8",
"energy": -396.02319482,
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"updated_at": "2021-11-28T01:34:47.281000Z",
"spacegroup": 14
},
{
"id": "mp-1218551",
"created_at": "2022-09-04T14:41:49.301309Z",
"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n-3.827897 3.827897 0.000000\n-3.827740 -3.827740 0.000000\n-1.913948 1.913948 10.013953\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178309 0.000000 0.643382 Sr\n0.819768 0.000000 0.360463 Sr\n0.320204 0.500000 0.359593 Sr\n0.503850 0.500000 0.992300 Y\n0.001280 0.000000 0.997440 Y\n0.403773 0.000000 0.192454 Fe\n0.586746 0.000000 0.826507 Cu\n0.086388 0.500000 0.827225 Cu\n0.918206 0.500000 0.163587 Cu\n0.688437 0.500000 0.623127 Bi\n0.319336 0.248287 0.857017 O\n0.823647 0.751713 0.857017 O\n0.823647 0.248287 0.857017 O\n0.319336 0.751713 0.857017 O\n0.178787 0.248096 0.147127 O\n0.674086 0.751904 0.147127 O\n0.674086 0.248096 0.147127 O\n0.178787 0.751904 0.147127 O\n0.199372 0.500000 0.601255 O\n0.699132 0.000000 0.601737 O\n0.308064 0.000000 0.383872 O\n0.794758 0.500000 0.410483 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Bi-Cu-Fe-O-Sr-Y",
"density": 6.157307244050902,
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0.205685 H\n0.337094 0.428285 0.294315 H\n0.423841 0.934839 0.756888 H\n0.115568 0.565161 0.743112 H\n0.576159 0.065161 0.243112 H\n0.884432 0.434839 0.256888 H\n0.450100 0.021837 0.782198 H\n0.254135 0.478163 0.717802 H\n0.549900 0.978163 0.217802 H\n0.745865 0.521837 0.282198 H\n0.378354 0.587087 0.830568 H\n0.796009 0.912913 0.669432 H\n0.621646 0.412913 0.169432 H\n0.203991 0.087087 0.330568 H\n0.393541 0.693446 0.814536 H\n0.901523 0.806554 0.685464 H\n0.606459 0.306554 0.185464 H\n0.098477 0.193446 0.314536 H\n0.619725 0.681938 0.869804 H\n0.171466 0.818062 0.630196 H\n0.380275 0.318062 0.130196 H\n0.828534 0.181938 0.369804 H\n0.683966 0.779183 0.842026 H\n0.305176 0.720817 0.657974 H\n0.316034 0.220817 0.157974 H\n0.694824 0.279183 0.342026 H\n0.761364 0.649750 0.889611 H\n0.300725 0.850250 0.610389 H\n0.238636 0.350250 0.110389 H\n0.699275 0.149750 0.389611 H\n0.659745 0.878158 0.946968 H\n0.484872 0.621842 0.553032 H\n0.340255 0.121842 0.053032 H\n0.515128 0.378158 0.446968 H\n0.600589 0.845539 0.064956 H\n0.511084 0.654461 0.435044 H\n0.399411 0.154461 0.935044 H\n0.488916 0.345539 0.564956 H\n0.751203 0.758023 0.996934 H\n0.506161 0.741977 0.503066 H\n0.248797 0.241977 0.003066 H\n0.493839 0.258023 0.496934 H\n0.551749 0.694958 0.115596 H\n0.362303 0.805042 0.384404 H\n0.448251 0.305042 0.884404 H\n0.637697 0.194958 0.615596 H\n0.538706 0.628454 0.040886 H\n0.208047 0.871546 0.459114 H\n0.461294 0.371546 0.959114 H\n0.791953 0.128454 0.540886 H\n0.689208 0.604557 0.040112 H\n0.333877 0.895443 0.459888 H\n0.310792 0.395443 0.959888 H\n0.666123 0.104557 0.540112 H\n0.422063 0.783608 0.975858 H\n0.181529 0.716392 0.524142 H\n0.577937 0.216392 0.024142 H\n0.818471 0.283608 0.475858 H\n0.417730 0.866906 0.046920 H\n0.331556 0.633094 0.453080 H\n0.582270 0.133094 0.953080 H\n0.668444 0.366906 0.546920 H\n0.472846 0.889729 0.927369 H\n0.289943 0.610271 0.572631 H\n0.527154 0.110271 0.072631 H\n0.710057 0.389729 0.427369 H\n0.671183 0.712723 0.888661 C\n0.272567 0.787277 0.611339 C\n0.328817 0.287277 0.111339 C\n0.727433 0.212723 0.388661 C\n0.656756 0.813585 0.998907 C\n0.469248 0.686415 0.501093 C\n0.343244 0.186415 0.001093 C\n0.530752 0.313585 0.498907 C\n0.593893 0.664084 0.049201 C\n0.307177 0.835916 0.450799 C\n0.406107 0.335916 0.950799 C\n0.692823 0.164084 0.549201 C\n0.467549 0.829475 0.982843 C\n0.279867 0.670525 0.517157 C\n0.532451 0.170525 0.017157 C\n0.720133 0.329475 0.482843 C\n0.050041 0.082346 0.602012 Br\n0.734399 0.417654 0.897988 Br\n0.949959 0.917654 0.397988 Br\n0.265601 0.582346 0.102012 Br\n0.337439 0.080047 0.602171 Br\n0.019656 0.419953 0.897829 Br\n0.662561 0.919953 0.397829 Br\n0.980344 0.580047 0.102171 Br\n0.158418 0.960591 0.794632 Br\n0.913641 0.539409 0.705368 Br\n0.841582 0.039409 0.205368 Br\n0.086359 0.460591 0.294632 Br\n0.861549 0.129056 0.940488 Br\n0.931093 0.370944 0.559512 Br\n0.138451 0.870944 0.059512 Br\n0.068907 0.629056 0.440488 Br\n0.143471 0.129890 0.940072 Br\n0.213432 0.370110 0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Ta",
"density": 3.6572386883212014,
"density_atomic": 0.06632451183985952,
"volume": 2412.3811176525487,
"volume_molar": 9.079811660793606,
"formula_full": "Ta12 H80 C16 Br32 N4 O16",
"formula_reduced": "Ta3H20C4Br8NO4",
"formula_anonymous": "AB3C4D4E8F20",
"energy": -858.68431337,
"energy_per_atom": -5.3667769585625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.16031337,
"band_gap": 1.4781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2523338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.414000Z",
"spacegroup": 15
}
]
}