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{
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{
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"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
"energy_per_atom": -3.9150682076136367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -627.94800454,
"band_gap": 1.81,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-868019",
"created_at": "2022-09-04T14:41:54.848713Z",
"structure_string": "Mg8 B48 O120\n1.0\n12.144031 0.000000 0.000000\n0.000000 21.885092 0.000000\n0.000000 0.000000 7.898399\nMg B O\n8 48 120\ndirect\n0.914737 0.122440 0.430501 Mg\n0.414737 0.377560 0.569499 Mg\n0.085263 0.622440 0.069499 Mg\n0.585263 0.877560 0.930501 Mg\n0.085263 0.877560 0.569499 Mg\n0.585263 0.622440 0.430501 Mg\n0.914737 0.377560 0.930501 Mg\n0.414737 0.122440 0.069499 Mg\n0.162366 0.364202 0.117913 B\n0.662366 0.135798 0.882087 B\n0.837634 0.864202 0.382087 B\n0.337634 0.635798 0.617913 B\n0.837634 0.635798 0.882087 B\n0.337634 0.864202 0.117913 B\n0.162366 0.135798 0.617913 B\n0.662366 0.364202 0.382087 B\n0.012479 0.322515 0.305547 B\n0.512479 0.177485 0.694453 B\n0.987521 0.822515 0.194453 B\n0.487521 0.677485 0.805547 B\n0.987521 0.677485 0.694453 B\n0.487521 0.822515 0.305547 B\n0.012479 0.177485 0.805547 B\n0.512479 0.322515 0.194453 B\n0.034228 0.435439 0.274471 B\n0.534228 0.064561 0.725529 B\n0.965772 0.935439 0.225529 B\n0.465772 0.564561 0.774471 B\n0.965772 0.564561 0.725529 B\n0.465772 0.935439 0.274471 B\n0.034228 0.064561 0.774471 B\n0.534228 0.435439 0.225529 B\n0.171782 0.263264 0.236275 B\n0.671782 0.236736 0.763725 B\n0.828218 0.763264 0.263725 B\n0.328218 0.736736 0.736275 B\n0.828218 0.736736 0.763725 B\n0.328218 0.763264 0.236275 B\n0.171782 0.236736 0.736275 B\n0.671782 0.263264 0.263725 B\n0.944204 0.391628 0.523332 B\n0.444204 0.108372 0.476668 B\n0.055796 0.891628 0.976668 B\n0.555796 0.608372 0.023332 B\n0.055796 0.608372 0.476668 B\n0.555796 0.891628 0.523332 B\n0.944204 0.108372 0.023332 B\n0.444204 0.391628 0.976668 B\n0.211087 0.470956 0.155545 B\n0.711087 0.029044 0.844455 B\n0.788913 0.970956 0.344455 B\n0.288913 0.529044 0.655545 B\n0.788913 0.529044 0.844455 B\n0.288913 0.970956 0.155545 B\n0.211087 0.029044 0.655545 B\n0.711087 0.470956 0.344455 B\n0.218720 0.305404 0.136661 O\n0.718720 0.194596 0.863339 O\n0.781280 0.805404 0.363339 O\n0.281280 0.694596 0.636661 O\n0.781280 0.694596 0.863339 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O\n0.073197 0.235518 0.812742 O\n0.573197 0.264482 0.187258 O\n0.940970 0.325095 0.152125 O\n0.440970 0.174905 0.847875 O\n0.059030 0.825095 0.347875 O\n0.559030 0.674905 0.652125 O\n0.059030 0.674905 0.847875 O\n0.559030 0.825095 0.152125 O\n0.940970 0.174905 0.652125 O\n0.440970 0.325095 0.347875 O\n0.952240 0.333415 0.456766 O\n0.452240 0.166585 0.543234 O\n0.047760 0.833415 0.043234 O\n0.547760 0.666585 0.956766 O\n0.047760 0.666585 0.543234 O\n0.547760 0.833415 0.456766 O\n0.952240 0.166585 0.956766 O\n0.452240 0.333415 0.043234 O\n0.975699 0.442426 0.431282 O\n0.475699 0.057574 0.568718 O\n0.024301 0.942426 0.068718 O\n0.524301 0.557574 0.931282 O\n0.024301 0.557574 0.568718 O\n0.524301 0.942426 0.431282 O\n0.975699 0.057574 0.931282 O\n0.475699 0.442426 0.068718 O\n0.956796 0.429516 0.130760 O\n0.456796 0.070484 0.869240 O\n0.043204 0.929516 0.369240 O\n0.543204 0.570484 0.630760 O\n0.043204 0.570484 0.869240 O\n0.543204 0.929516 0.130760 O\n0.956796 0.070484 0.630760 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O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
},
{
"id": "mp-1200037",
"created_at": "2022-09-04T14:46:16.670488Z",
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{
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"updated_at": "2021-11-28T01:36:37.644000Z",
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},
{
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},
{
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"updated_at": "2021-11-28T01:34:49.376000Z",
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{
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}
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}