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{
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{
"id": "mp-685427",
"created_at": "2022-09-04T14:45:14.016567Z",
"structure_string": "Hg60 As32 Cl48\n1.0\n12.539750 0.000000 0.000000\n0.000000 12.551128 0.000000\n0.000000 0.000000 25.067892\nHg As Cl\n60 32 48\ndirect\n0.999941 0.000012 0.874744 Hg\n0.500048 0.000009 0.624744 Hg\n0.290519 0.026799 0.984463 Hg\n0.210029 0.026541 0.234569 Hg\n0.289802 0.026087 0.484721 Hg\n0.209687 0.026464 0.734616 Hg\n0.718954 0.210161 0.888301 Hg\n0.719308 0.209682 0.388249 Hg\n0.780643 0.209821 0.138331 Hg\n0.781083 0.210033 0.638222 Hg\n0.473691 0.219375 0.269883 Hg\n0.026681 0.219260 0.020110 Hg\n0.473222 0.218796 0.770272 Hg\n0.026495 0.218917 0.520014 Hg\n0.526495 0.281083 0.020014 Hg\n0.973222 0.281204 0.270272 Hg\n0.973691 0.280625 0.769883 Hg\n0.526681 0.280740 0.520110 Hg\n0.218954 0.289839 0.388301 Hg\n0.219308 0.290318 0.888249 Hg\n0.281083 0.289967 0.138222 Hg\n0.280643 0.290179 0.638331 Hg\n0.789802 0.473913 0.984721 Hg\n0.790519 0.473201 0.484463 Hg\n0.710029 0.473459 0.734569 Hg\n0.709687 0.473536 0.234616 Hg\n0.500028 0.500006 0.624999 Hg\n0.000048 0.499991 0.124744 Hg\n0.500048 0.500009 0.875256 Hg\n0.000028 0.499994 0.375001 Hg\n0.999941 0.500012 0.625256 Hg\n0.499941 0.499988 0.374744 Hg\n0.289802 0.526087 0.015279 Hg\n0.290519 0.526799 0.515537 Hg\n0.210029 0.526541 0.265431 Hg\n0.209687 0.526464 0.765384 Hg\n0.719308 0.709682 0.111751 Hg\n0.780643 0.709821 0.361669 Hg\n0.718954 0.710161 0.611699 Hg\n0.781083 0.710033 0.861778 Hg\n0.026495 0.718917 0.979986 Hg\n0.473691 0.719375 0.230117 Hg\n0.026681 0.719260 0.479890 Hg\n0.473222 0.718796 0.729728 Hg\n0.973222 0.781204 0.229728 Hg\n0.526681 0.780740 0.979890 Hg\n0.973691 0.780625 0.730117 Hg\n0.526495 0.781083 0.479986 Hg\n0.218954 0.789839 0.111699 Hg\n0.281083 0.789967 0.361778 Hg\n0.219308 0.790318 0.611751 Hg\n0.280643 0.790179 0.861669 Hg\n0.709687 0.973536 0.265384 Hg\n0.790519 0.973201 0.015537 Hg\n0.710029 0.973459 0.765431 Hg\n0.789802 0.973913 0.515279 Hg\n0.000048 0.999991 0.375256 Hg\n0.499941 0.999988 0.125256 Hg\n0.500028 0.000006 0.875001 Hg\n0.000028 0.999994 0.124999 Hg\n0.667022 0.167145 0.291445 As\n0.832511 0.167504 0.041287 As\n0.832852 0.166994 0.541444 As\n0.667531 0.167323 0.791277 As\n0.281342 0.218693 0.234292 As\n0.280964 0.218808 0.734482 As\n0.218994 0.219011 0.984430 As\n0.218679 0.218478 0.484378 As\n0.780964 0.281192 0.234482 As\n0.718679 0.281522 0.984378 As\n0.781342 0.281307 0.734292 As\n0.718994 0.280989 0.484430 As\n0.167531 0.332677 0.291277 As\n0.167022 0.332855 0.791445 As\n0.332852 0.333006 0.041444 As\n0.332511 0.332496 0.541287 As\n0.667022 0.667145 0.208555 As\n0.832852 0.666994 0.958556 As\n0.832511 0.667504 0.458713 As\n0.667531 0.667323 0.708723 As\n0.218679 0.718478 0.015622 As\n0.281342 0.718693 0.265708 As\n0.218994 0.719011 0.515570 As\n0.280964 0.718808 0.765518 As\n0.780964 0.781192 0.265518 As\n0.718994 0.780989 0.015570 As\n0.781342 0.781307 0.765708 As\n0.718679 0.781522 0.515622 As\n0.167531 0.832677 0.208723 As\n0.332511 0.832496 0.958713 As\n0.332852 0.833006 0.458556 As\n0.167022 0.832855 0.708555 As\n0.288765 0.034352 0.104108 Cl\n0.286573 0.034263 0.604396 Cl\n0.213361 0.034101 0.354290 Cl\n0.211264 0.034501 0.854211 Cl\n0.534572 0.041529 0.019304 Cl\n0.965518 0.041693 0.269303 Cl\n0.966024 0.041341 0.768442 Cl\n0.533871 0.041526 0.518446 Cl\n0.541589 0.213365 0.141983 Cl\n0.958727 0.213249 0.892049 Cl\n0.541455 0.211118 0.642226 Cl\n0.958242 0.211231 0.392172 Cl\n0.041455 0.288882 0.142226 Cl\n0.458727 0.286751 0.392049 Cl\n0.458242 0.288769 0.892172 Cl\n0.041589 0.286635 0.641983 Cl\n0.033871 0.458474 0.018446 Cl\n0.034572 0.458471 0.519304 Cl\n0.466024 0.458659 0.268442 Cl\n0.465518 0.458307 0.769303 Cl\n0.711264 0.465499 0.354211 Cl\n0.786573 0.465737 0.104396 Cl\n0.713361 0.465899 0.854290 Cl\n0.788765 0.465648 0.604108 Cl\n0.213361 0.534101 0.145710 Cl\n0.286573 0.534263 0.895604 Cl\n0.211264 0.534501 0.645789 Cl\n0.288765 0.534352 0.395892 Cl\n0.533871 0.541526 0.981554 Cl\n0.534572 0.541529 0.480696 Cl\n0.965518 0.541693 0.230697 Cl\n0.966024 0.541341 0.731558 Cl\n0.541589 0.713365 0.358017 Cl\n0.541455 0.711118 0.857774 Cl\n0.958242 0.711231 0.107828 Cl\n0.958727 0.713249 0.607951 Cl\n0.041455 0.788882 0.357774 Cl\n0.458727 0.786751 0.107951 Cl\n0.041589 0.786635 0.858017 Cl\n0.458242 0.788769 0.607828 Cl\n0.034572 0.958471 0.980696 Cl\n0.466024 0.958659 0.231558 Cl\n0.033871 0.958474 0.481554 Cl\n0.465518 0.958307 0.730697 Cl\n0.788765 0.965648 0.895892 Cl\n0.786573 0.965737 0.395604 Cl\n0.711264 0.965499 0.145789 Cl\n0.713361 0.965899 0.645710 Cl\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg",
"density": 6.790766478785344,
"density_atomic": 0.03548449131637897,
"volume": 3945.3855700441914,
"volume_molar": 16.971190896627828,
"formula_full": "Hg60 As32 Cl48",
"formula_reduced": "Hg15(As2Cl3)4",
"formula_anonymous": "A8B12C15",
"energy": -336.15092769999995,
"energy_per_atom": -2.4010780549999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.6789277,
"band_gap": 1.2755999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.020000Z",
"spacegroup": 33
},
{
"id": "mp-1198361",
"created_at": "2022-09-04T14:42:09.669624Z",
"structure_string": "Al12 Bi48 Cl48\n1.0\n9.214830 -15.960554 0.000000\n9.214830 15.960554 0.000000\n0.000000 0.000000 13.420083\nAl Bi Cl\n12 48 48\ndirect\n0.000000 0.000000 0.130261 Al\n0.000000 0.000000 0.630261 Al\n0.054838 0.693914 0.412547 Al\n0.306086 0.360924 0.412547 Al\n0.639076 0.945162 0.412547 Al\n0.945162 0.306086 0.912547 Al\n0.693914 0.639076 0.912547 Al\n0.360924 0.054838 0.912547 Al\n0.666667 0.333333 0.218971 Al\n0.333333 0.666667 0.718971 Al\n0.666667 0.333333 0.687667 Al\n0.333333 0.666667 0.187667 Al\n0.051101 0.315666 0.550468 Bi\n0.684334 0.735435 0.550468 Bi\n0.264565 0.948899 0.550468 Bi\n0.948899 0.684334 0.050468 Bi\n0.315666 0.264565 0.050468 Bi\n0.735435 0.051101 0.050468 Bi\n0.958255 0.424138 0.281588 Bi\n0.575862 0.534117 0.281588 Bi\n0.465883 0.041745 0.281588 Bi\n0.041745 0.575862 0.781588 Bi\n0.424138 0.465883 0.781588 Bi\n0.534117 0.958255 0.781588 Bi\n0.857873 0.231161 0.272856 Bi\n0.768839 0.626712 0.272856 Bi\n0.373288 0.142127 0.272856 Bi\n0.142127 0.768839 0.772856 Bi\n0.231161 0.373288 0.772856 Bi\n0.626712 0.857873 0.772856 Bi\n0.856081 0.223876 0.502516 Bi\n0.776124 0.632205 0.502516 Bi\n0.367795 0.143919 0.502516 Bi\n0.143919 0.776124 0.002516 Bi\n0.223876 0.367795 0.002516 Bi\n0.632205 0.856081 0.002516 Bi\n0.053981 0.326260 0.229921 Bi\n0.673740 0.727721 0.229921 Bi\n0.272279 0.946019 0.229921 Bi\n0.946019 0.673740 0.729921 Bi\n0.326260 0.272279 0.729921 Bi\n0.727721 0.053981 0.729921 Bi\n0.124683 0.460161 0.395832 Bi\n0.539839 0.664522 0.395832 Bi\n0.335478 0.875317 0.395832 Bi\n0.875317 0.539839 0.895832 Bi\n0.460161 0.335478 0.895832 Bi\n0.664522 0.124683 0.895832 Bi\n0.957134 0.416885 0.512291 Bi\n0.583115 0.540249 0.512291 Bi\n0.459751 0.042866 0.512291 Bi\n0.042866 0.583115 0.012291 Bi\n0.416885 0.459751 0.012291 Bi\n0.540249 0.957134 0.012291 Bi\n0.980591 0.182192 0.384093 Bi\n0.817808 0.798400 0.384093 Bi\n0.201600 0.019409 0.384093 Bi\n0.019409 0.817808 0.884093 Bi\n0.182192 0.201600 0.884093 Bi\n0.798400 0.980591 0.884093 Bi\n0.780635 0.442272 0.165902 Cl\n0.557728 0.338363 0.165902 Cl\n0.661637 0.219365 0.165902 Cl\n0.219365 0.557728 0.665902 Cl\n0.442272 0.661637 0.665902 Cl\n0.338363 0.780635 0.665902 Cl\n0.930255 0.583769 0.404187 Cl\n0.416231 0.346487 0.404187 Cl\n0.653513 0.069745 0.404187 Cl\n0.069745 0.416231 0.904187 Cl\n0.583769 0.653513 0.904187 Cl\n0.346487 0.930255 0.904187 Cl\n0.781384 0.441107 0.634888 Cl\n0.558893 0.340277 0.634888 Cl\n0.659723 0.218616 0.634888 Cl\n0.218616 0.558893 0.134888 Cl\n0.441107 0.659723 0.134888 Cl\n0.340277 0.781384 0.134888 Cl\n0.129762 0.676070 0.522697 Cl\n0.323930 0.453692 0.522697 Cl\n0.546308 0.870238 0.522697 Cl\n0.870238 0.323930 0.022697 Cl\n0.676070 0.546308 0.022697 Cl\n0.453692 0.129762 0.022697 Cl\n0.883777 0.290048 0.770294 Cl\n0.709952 0.593729 0.770294 Cl\n0.406271 0.116223 0.770294 Cl\n0.116223 0.709952 0.270294 Cl\n0.290048 0.406271 0.270294 Cl\n0.593729 0.883777 0.270294 Cl\n0.666667 0.333333 0.848659 Cl\n0.333333 0.666667 0.348659 Cl\n0.000000 0.000000 0.968488 Cl\n0.000000 0.000000 0.468488 Cl\n0.098416 0.120015 0.183650 Cl\n0.879985 0.978401 0.183650 Cl\n0.021599 0.901584 0.183650 Cl\n0.901584 0.879985 0.683650 Cl\n0.120015 0.021599 0.683650 Cl\n0.978401 0.098416 0.683650 Cl\n0.666667 0.333333 0.378546 Cl\n0.333333 0.666667 0.878546 Cl\n0.039095 0.798240 0.452598 Cl\n0.201760 0.240854 0.452598 Cl\n0.759146 0.960905 0.452598 Cl\n0.960905 0.201760 0.952598 Cl\n0.798240 0.759146 0.952598 Cl\n0.240854 0.039095 0.952598 Cl\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Cl"
],
"chemical_system": "Al-Bi-Cl",
"density": 5.071691198175095,
"density_atomic": 0.027359192084832454,
"volume": 3947.4849865860497,
"volume_molar": 22.011398367785095,
"formula_full": "Al12 Bi48 Cl48",
"formula_reduced": "Al(BiCl)4",
"formula_anonymous": "AB4C4",
"energy": -439.57522917,
"energy_per_atom": -4.070141010833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.10322917,
"band_gap": 1.4598000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3928259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.853000Z",
"spacegroup": 173
},
{
"id": "mp-1197952",
"created_at": "2022-09-04T14:42:55.029577Z",
"structure_string": "Tb40 Ir8 Br72\n1.0\n13.056371 -0.000000 0.000000\n0.000000 13.056371 0.000000\n-6.528186 -6.528186 23.173487\nTb Ir Br\n40 8 72\ndirect\n0.352783 0.506820 0.421881 Tb\n0.069098 0.415060 0.421881 Tb\n0.006820 0.569098 0.921881 Tb\n0.915060 0.852783 0.921881 Tb\n0.647217 0.493180 0.578119 Tb\n0.930902 0.584940 0.578119 Tb\n0.993180 0.430902 0.078119 Tb\n0.084940 0.147217 0.078119 Tb\n0.477336 0.359137 0.310800 Tb\n0.833463 0.451662 0.310800 Tb\n0.859137 0.333463 0.810800 Tb\n0.951662 0.977336 0.810800 Tb\n0.522664 0.640863 0.689200 Tb\n0.166537 0.548338 0.689200 Tb\n0.140863 0.666537 0.189200 Tb\n0.048338 0.022664 0.189200 Tb\n0.390545 0.628089 0.307488 Tb\n0.916944 0.179400 0.307488 Tb\n0.128089 0.416944 0.807488 Tb\n0.679400 0.890545 0.807488 Tb\n0.609455 0.371911 0.692512 Tb\n0.083056 0.820600 0.692512 Tb\n0.871911 0.583056 0.192512 Tb\n0.320600 0.109455 0.192512 Tb\n0.108140 0.570171 0.317299 Tb\n0.209159 0.247128 0.317299 Tb\n0.070171 0.709159 0.817299 Tb\n0.747128 0.608140 0.817299 Tb\n0.891860 0.429829 0.682701 Tb\n0.790841 0.752872 0.682701 Tb\n0.929829 0.290841 0.182701 Tb\n0.252872 0.391860 0.182701 Tb\n0.564236 0.917253 0.432555 Tb\n0.868319 0.015301 0.432555 Tb\n0.417253 0.368319 0.932555 Tb\n0.515301 0.064236 0.932555 Tb\n0.435764 0.082747 0.567445 Tb\n0.131681 0.984699 0.567445 Tb\n0.582747 0.631681 0.067445 Tb\n0.484699 0.935764 0.067445 Tb\n0.283676 0.443342 0.304555 Ir\n0.020879 0.361213 0.304555 Ir\n0.943342 0.520879 0.804555 Ir\n0.861213 0.783676 0.804555 Ir\n0.716324 0.556658 0.695445 Ir\n0.979121 0.638787 0.695445 Ir\n0.056658 0.479121 0.195445 Ir\n0.138787 0.216324 0.195445 Ir\n0.272570 0.325289 0.450739 Br\n0.178169 0.625450 0.450739 Br\n0.825289 0.678169 0.950739 Br\n0.125450 0.772570 0.950739 Br\n0.727430 0.674711 0.549261 Br\n0.821831 0.374550 0.549261 Br\n0.174711 0.321831 0.049261 Br\n0.874550 0.227430 0.049261 Br\n0.459145 0.281191 0.187576 Br\n0.728431 0.406384 0.187576 Br\n0.781192 0.228431 0.687576 Br\n0.906384 0.959145 0.687576 Br\n0.540855 0.718808 0.812424 Br\n0.271569 0.593616 0.812424 Br\n0.218808 0.771569 0.312424 Br\n0.093616 0.040855 0.312424 Br\n0.354541 0.607601 0.185085 Br\n0.830544 0.077484 0.185085 Br\n0.107601 0.330544 0.685085 Br\n0.577484 0.854541 0.685085 Br\n0.645459 0.392399 0.814915 Br\n0.169456 0.922516 0.814915 Br\n0.892399 0.669456 0.314915 Br\n0.422516 0.145459 0.314915 Br\n0.553896 0.414906 0.437408 Br\n0.883512 0.522502 0.437408 Br\n0.914906 0.383512 0.937408 Br\n0.022502 0.053896 0.937408 Br\n0.446104 0.585094 0.562592 Br\n0.116488 0.477498 0.562592 Br\n0.085094 0.616488 0.062592 Br\n0.977498 0.946104 0.062592 Br\n0.600863 0.543831 0.315092 Br\n0.714229 0.271261 0.315092 Br\n0.043831 0.214229 0.815092 Br\n0.771261 0.100863 0.815092 Br\n0.399137 0.456169 0.684908 Br\n0.285771 0.728739 0.684908 Br\n0.956169 0.785771 0.184908 Br\n0.228739 0.899137 0.184908 Br\n0.462448 0.715934 0.433403 Br\n0.970954 0.217469 0.433403 Br\n0.215934 0.470954 0.933403 Br\n0.717469 0.962448 0.933403 Br\n0.537552 0.284066 0.566597 Br\n0.029046 0.782531 0.566597 Br\n0.784066 0.529046 0.066597 Br\n0.282531 0.037552 0.066597 Br\n0.504848 0.836243 0.315432 Br\n0.810584 0.979188 0.315432 Br\n0.336243 0.310584 0.815432 Br\n0.479188 0.004848 0.815432 Br\n0.495152 0.163757 0.684568 Br\n0.189416 0.020812 0.684568 Br\n0.663757 0.689416 0.184568 Br\n0.520812 0.995152 0.184568 Br\n0.673483 0.106685 0.438372 Br\n0.764888 0.831687 0.438372 Br\n0.606685 0.264888 0.938372 Br\n0.331687 0.173483 0.938372 Br\n0.326517 0.893315 0.561628 Br\n0.235112 0.168313 0.561628 Br\n0.393315 0.735112 0.061628 Br\n0.668313 0.826517 0.061628 Br\n0.382977 0.028103 0.443700 Br\n0.060723 0.915597 0.443700 Br\n0.528103 0.560723 0.943700 Br\n0.415597 0.882977 0.943700 Br\n0.617023 0.971897 0.556300 Br\n0.939277 0.084403 0.556300 Br\n0.471897 0.439277 0.056300 Br\n0.584403 0.117023 0.056300 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Tb",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Tb",
"density": 5.736891064250034,
"density_atomic": 0.030377000833953994,
"volume": 3950.357069677188,
"volume_molar": 19.824671938214298,
"formula_full": "Tb40 Ir8 Br72",
"formula_reduced": "Tb5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -615.74148886,
"energy_per_atom": -5.131179073833334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -577.29348886,
"band_gap": 0.6820999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.981000Z",
"spacegroup": 88
},
{
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},
{
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0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 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C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
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"elements": [
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],
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"density": 2.640880063107955,
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"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
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"energy": -918.05178441,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
"id": "mp-1268079",
"created_at": "2022-09-04T14:47:01.161454Z",
"structure_string": "Si64 O128\n1.0\n12.958825 -0.000160 -2.882079\n-0.000290 22.011220 -0.000087\n0.014597 -0.000056 13.937509\nSi O\n64 128\ndirect\n0.573327 0.168982 0.190891 Si\n0.891624 0.668971 0.282142 Si\n0.391630 0.837723 0.782130 Si\n0.073315 0.337722 0.690875 Si\n0.617490 0.170137 0.425360 Si\n0.847459 0.670123 0.047666 Si\n0.347463 0.836561 0.547667 Si\n0.117481 0.336576 0.925354 Si\n0.681280 0.574501 0.946987 Si\n0.783646 0.074505 0.526046 Si\n0.283642 0.432198 0.026047 Si\n0.181298 0.932192 0.446989 Si\n0.647957 0.497200 0.118140 Si\n0.816936 0.997197 0.354907 Si\n0.316938 0.509495 0.854910 Si\n0.147961 0.009497 0.618134 Si\n0.644533 0.304629 0.204537 Si\n0.820410 0.804616 0.268496 Si\n0.320415 0.702079 0.768516 Si\n0.144528 0.202073 0.704554 Si\n0.670570 0.309456 0.432897 Si\n0.794343 0.809439 0.040134 Si\n0.294358 0.697241 0.540154 Si\n0.170571 0.197255 0.932919 Si\n0.484976 0.409348 0.181747 Si\n0.979936 0.909360 0.291276 Si\n0.479935 0.597337 0.791280 Si\n0.984978 0.097344 0.681748 Si\n0.447589 0.100295 0.507016 Si\n0.017324 0.600282 0.965978 Si\n0.517318 0.906419 0.465977 Si\n0.947593 0.406420 0.007031 Si\n0.754214 0.555601 0.317016 Si\n0.710738 0.055615 0.156043 Si\n0.210741 0.451088 0.656036 Si\n0.254226 0.951096 0.817011 Si\n0.356087 0.002651 0.363700 Si\n0.108838 0.502656 0.109317 Si\n0.608827 0.004061 0.609307 Si\n0.856079 0.504053 0.863702 Si\n0.129278 0.503401 0.341124 Si\n0.335662 0.003402 0.131916 Si\n0.835677 0.503311 0.631915 Si\n0.629262 0.003289 0.841111 Si\n0.806621 0.388139 0.148813 Si\n0.658308 0.888116 0.324233 Si\n0.158323 0.618584 0.824231 Si\n0.306615 0.118571 0.648807 Si\n0.517282 0.418474 0.414982 Si\n0.947637 0.918478 0.058039 Si\n0.447632 0.588207 0.558048 Si\n0.017277 0.088221 0.914985 Si\n0.870904 0.376104 0.543362 Si\n0.594016 0.876085 0.929689 Si\n0.094033 0.630613 0.429677 Si\n0.370918 0.130610 0.043366 Si\n0.326925 0.464297 0.490098 Si\n0.138005 0.964304 0.982925 Si\n0.638013 0.542398 0.482938 Si\n0.826908 0.042392 0.990097 Si\n0.910655 0.442607 0.354954 Si\n0.554307 0.942613 0.118099 Si\n0.054331 0.564093 0.618094 Si\n0.410655 0.064100 0.854950 Si\n0.620772 0.534581 0.015402 O\n0.844164 0.034566 0.457658 O\n0.344171 0.472130 0.957660 O\n0.120778 0.972119 0.515393 O\n0.574395 0.161660 0.307442 O\n0.890567 0.661656 0.165587 O\n0.390585 0.845044 0.665582 O\n0.074407 0.345048 0.807434 O\n0.879096 0.400176 0.257377 O\n0.585847 0.900169 0.215659 O\n0.085877 0.606547 0.715645 O\n0.379104 0.106528 0.757372 O\n0.642107 0.240377 0.456194 O\n0.822885 0.740370 0.016852 O\n0.322902 0.766312 0.516876 O\n0.142090 0.266334 0.956186 O\n0.528703 0.149058 0.481615 O\n0.936210 0.649037 0.991385 O\n0.436203 0.857662 0.491379 O\n0.028704 0.357663 0.981609 O\n0.731498 0.330149 0.149384 O\n0.733466 0.830141 0.323677 O\n0.233476 0.676569 0.823717 O\n0.231471 0.176548 0.649373 O\n0.739491 0.449040 0.113136 O\n0.725409 0.949033 0.359897 O\n0.225411 0.557661 0.859904 O\n0.239496 0.057658 0.613150 O\n0.623854 0.234165 0.173201 O\n0.841109 0.734155 0.299840 O\n0.341112 0.772541 0.799830 O\n0.123840 0.272536 0.673211 O\n0.415079 0.420685 0.461711 O\n0.049828 0.920692 0.011289 O\n0.549834 0.585994 0.511318 O\n0.915065 0.085998 0.961696 O\n0.919760 0.399798 0.451833 O\n0.545190 0.899802 0.021219 O\n0.045192 0.606899 0.521206 O\n0.419754 0.106914 0.951824 O\n0.375135 0.135028 0.569307 O\n0.089771 0.635042 0.903704 O\n0.589771 0.871649 0.403716 O\n0.875142 0.371678 0.069317 O\n0.545991 0.462570 0.136395 O\n0.918899 0.962591 0.336592 O\n0.418895 0.544105 0.836588 O\n0.045981 0.044115 0.636390 O\n0.597448 0.601239 0.854456 O\n0.867451 0.101245 0.618597 O\n0.367441 0.405469 0.118611 O\n0.097452 0.905473 0.354449 O\n0.721618 0.129794 0.461415 O\n0.743327 0.629787 0.011621 O\n0.243332 0.876899 0.511616 O\n0.221618 0.376907 0.961419 O\n0.484513 0.425415 0.295751 O\n0.980448 0.925430 0.177277 O\n0.480445 0.581267 0.677283 O\n0.984515 0.081273 0.795753 O\n0.379694 0.071530 0.405523 O\n0.085260 0.571532 0.067465 O\n0.585250 0.935185 0.567453 O\n0.879695 0.435180 0.905540 O\n0.688577 0.545619 0.205744 O\n0.776294 0.045643 0.267343 O\n0.276301 0.461051 0.767339 O\n0.188574 0.961076 0.705742 O\n0.637401 0.114370 0.153982 O\n0.827512 0.614364 0.319013 O\n0.327527 0.892335 0.819001 O\n0.137400 0.392332 0.653969 O\n0.456409 0.166003 0.125316 O\n0.008528 0.665991 0.347724 O\n0.508526 0.840698 0.847732 O\n0.956392 0.340713 0.625314 O\n0.575728 0.353977 0.444418 O\n0.889162 0.853986 0.028622 O\n0.389170 0.652700 0.528630 O\n0.075734 0.152717 0.944428 O\n0.505891 0.045547 0.575892 O\n0.959013 0.545544 0.897098 O\n0.459010 0.961156 0.397093 O\n0.005894 0.461167 0.075908 O\n0.226353 0.463999 0.399987 O\n0.238563 0.964011 0.073047 O\n0.738585 0.542706 0.573047 O\n0.726337 0.042697 0.899985 O\n0.761288 0.531431 0.905723 O\n0.703635 0.031438 0.567311 O\n0.203629 0.475265 0.067310 O\n0.261311 0.975269 0.405740 O\n0.672701 0.569077 0.386183 O\n0.792283 0.069076 0.086889 O\n0.292288 0.437613 0.586886 O\n0.172722 0.937609 0.886192 O\n0.138916 0.572945 0.379842 O\n0.326031 0.072938 0.093185 O\n0.826030 0.433773 0.593187 O\n0.638899 0.933750 0.879838 O\n0.690238 0.313168 0.321764 O\n0.774685 0.813132 0.151274 O\n0.274699 0.693535 0.651291 O\n0.190238 0.193537 0.821780 O\n0.537648 0.343213 0.173278 O\n0.927268 0.843220 0.299736 O\n0.427265 0.663472 0.799760 O\n0.037645 0.163484 0.673284 O\n0.823204 0.495108 0.355666 O\n0.641779 0.995105 0.117389 O\n0.141803 0.511605 0.617386 O\n0.323194 0.011602 0.855661 O\n0.021538 0.474060 0.356594 O\n0.443421 0.974062 0.116470 O\n0.943448 0.532641 0.616475 O\n0.521528 0.032636 0.856586 O\n0.327428 0.003945 0.245676 O\n0.137413 0.503956 0.227341 O\n0.637405 0.002741 0.727329 O\n0.827432 0.502748 0.745675 O\n0.776990 0.328693 0.507283 O\n0.687902 0.828657 0.965755 O\n0.187911 0.678046 0.465762 O\n0.276996 0.178022 0.007305 O\n0.594941 0.473386 0.460799 O\n0.869954 0.973376 0.012223 O\n0.369953 0.533312 0.512221 O\n0.094936 0.033310 0.960787 O\n",
"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6058095267023924,
"density_atomic": 0.04828421571138886,
"volume": 3976.454772459164,
"volume_molar": 12.472276232043155,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1605.00246503,
"energy_per_atom": -8.359387838697916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1517.06646503,
"band_gap": 5.6649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.365000Z",
"spacegroup": 14
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
"density_atomic": 0.04223420652823254,
"volume": 3977.818309139917,
"volume_molar": 14.258917723420105,
"formula_full": "Ca24 Al8 Cd136",
"formula_reduced": "Ca3AlCd17",
"formula_anonymous": "AB3C17",
"energy": -234.05223058,
"energy_per_atom": -1.3931680391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.05223058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0218951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.646000Z",
"spacegroup": 146
},
{
"id": "mp-1245014",
"created_at": "2022-09-04T14:48:14.320871Z",
"structure_string": "Sb50 N50\n1.0\n15.491304 0.540617 -0.534947\n0.589271 15.650236 -0.572033\n-0.579242 -0.517882 16.491807\nSb N\n50 50\ndirect\n0.152051 0.334702 0.861532 Sb\n0.624761 0.359327 0.272843 Sb\n0.827027 0.481706 0.370360 Sb\n0.109821 0.370623 0.174581 Sb\n0.173273 0.949688 0.500113 Sb\n0.184224 0.595636 0.715780 Sb\n0.329062 0.641248 0.414311 Sb\n0.498856 0.426910 0.585861 Sb\n0.904843 0.027435 0.439309 Sb\n0.066329 0.118157 0.438499 Sb\n0.340898 0.364028 0.297800 Sb\n0.966947 0.475368 0.106352 Sb\n0.534635 0.382268 0.057263 Sb\n0.849451 0.805090 0.535821 Sb\n0.510569 0.692897 0.404653 Sb\n0.048904 0.066135 0.600310 Sb\n0.703016 0.502789 0.220831 Sb\n0.149924 0.335434 0.643041 Sb\n0.220766 0.178025 0.709446 Sb\n0.296102 0.436828 0.710744 Sb\n0.697950 0.907749 0.644191 Sb\n0.131169 0.557972 0.121415 Sb\n0.154700 0.448040 0.334691 Sb\n0.212124 0.662928 0.559758 Sb\n0.867636 0.474096 0.621441 Sb\n0.714569 0.183307 0.568255 Sb\n0.600843 0.727325 0.596038 Sb\n0.784528 0.715420 0.664166 Sb\n0.839882 0.304230 0.311121 Sb\n0.046502 0.706477 0.463984 Sb\n0.818755 0.050728 0.639715 Sb\n0.327901 0.549827 0.247479 Sb\n0.774861 0.174031 0.415060 Sb\n0.194943 0.964289 0.311510 Sb\n0.465926 0.241117 0.212816 Sb\n0.349279 0.417920 0.909908 Sb\n0.761844 0.708756 0.400823 Sb\n0.033728 0.505188 0.749146 Sb\n0.056380 0.607408 0.307860 Sb\n0.316183 0.437592 0.494884 Sb\n0.289799 0.320198 0.069285 Sb\n0.535167 0.594273 0.166160 Sb\n0.023883 0.281530 0.345649 Sb\n0.701237 0.583714 0.505823 Sb\n0.882956 0.575211 0.233867 Sb\n0.043349 0.465011 0.512785 Sb\n0.318474 0.771072 0.274175 Sb\n0.678844 0.872634 0.453124 Sb\n0.505281 0.498195 0.360793 Sb\n0.058727 0.866907 0.386337 Sb\n0.369232 0.704226 0.008173 N\n0.474167 0.035428 0.546964 N\n0.461266 0.535883 0.243743 N\n0.073472 0.390587 0.407078 N\n0.284057 0.952986 0.004981 N\n0.941145 0.759252 0.121917 N\n0.369247 0.905095 0.744451 N\n0.535184 0.060651 0.063592 N\n0.337746 0.675881 0.950859 N\n0.134456 0.977232 0.838008 N\n0.951294 0.053028 0.181153 N\n0.579415 0.549435 0.705109 N\n0.127380 0.130601 0.064786 N\n0.405988 0.036898 0.564350 N\n0.300943 0.899593 0.278657 N\n0.937343 0.050437 0.246200 N\n0.259415 0.892688 0.023188 N\n0.671762 0.773644 0.033500 N\n0.922665 0.030001 0.565059 N\n0.849130 0.369844 0.895396 N\n0.792025 0.587917 0.603585 N\n0.551087 0.240431 0.889907 N\n0.496681 0.289857 0.867892 N\n0.373181 0.899641 0.811466 N\n0.917482 0.449237 0.509654 N\n0.739206 0.038967 0.158470 N\n0.207084 0.222126 0.822211 N\n0.543443 0.329215 0.172914 N\n0.500850 0.043211 0.003828 N\n0.719805 0.751571 0.082221 N\n0.529785 0.551105 0.643934 N\n0.611303 0.847911 0.552467 N\n0.519708 0.119845 0.737726 N\n0.123527 0.067724 0.091342 N\n0.972552 0.816379 0.151369 N\n0.626097 0.552898 0.763065 N\n0.096843 0.380476 0.751109 N\n0.440168 0.758930 0.324450 N\n0.451899 0.118003 0.755449 N\n0.720207 0.971731 0.157335 N\n0.341837 0.297285 0.183004 N\n0.370339 0.437626 0.613185 N\n0.140851 0.633027 0.225906 N\n0.391908 0.371173 0.022682 N\n0.540389 0.507427 0.073326 N\n0.258801 0.560888 0.480185 N\n0.837670 0.362445 0.828109 N\n0.444254 0.458305 0.472829 N\n0.081291 0.027825 0.847722 N\n0.442360 0.342196 0.840076 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 2.8294156611700845,
"density_atomic": 0.025100616551780485,
"volume": 3983.9658836151816,
"volume_molar": 23.9920033341684,
"formula_full": "Sb50 N50",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -598.93951181,
"energy_per_atom": -5.9893951181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.88951181,
"band_gap": 0.0972999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0292993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.838000Z",
"spacegroup": 1
}
]
}