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{
"id": "mp-704360",
"created_at": "2022-09-04T14:46:34.209752Z",
"structure_string": "K24 Na8 V8 S28 O120\n1.0\n9.709171 0.000000 0.000000\n0.000000 9.709171 0.000000\n0.000000 0.000000 30.086172\nK Na V S O\n24 8 8 28 120\ndirect\n0.063839 0.940859 0.812275 K\n0.991268 0.676328 0.404218 K\n0.917433 0.396270 0.518649 K\n0.603730 0.082567 0.981351 K\n0.936161 0.059141 0.312275 K\n0.008732 0.323672 0.904218 K\n0.896270 0.582567 0.768649 K\n0.563839 0.559141 0.437725 K\n0.559141 0.563839 0.562275 K\n0.440859 0.436161 0.062275 K\n0.082567 0.603730 0.018649 K\n0.176328 0.508732 0.654218 K\n0.417433 0.103730 0.731351 K\n0.582567 0.896270 0.231351 K\n0.491268 0.823672 0.845782 K\n0.436161 0.440859 0.937725 K\n0.940859 0.063839 0.187725 K\n0.508732 0.176328 0.345782 K\n0.676328 0.991268 0.595782 K\n0.396270 0.917433 0.481351 K\n0.103730 0.417433 0.268649 K\n0.059141 0.936161 0.687725 K\n0.823672 0.491268 0.154218 K\n0.323672 0.008732 0.095782 K\n0.340321 0.227246 0.572365 Na\n0.727246 0.159679 0.822365 Na\n0.227246 0.340321 0.427635 Na\n0.772754 0.659679 0.927635 Na\n0.659679 0.772754 0.072365 Na\n0.840321 0.272754 0.677635 Na\n0.159679 0.727246 0.177635 Na\n0.272754 0.840321 0.322365 Na\n0.327545 0.429312 0.814617 V\n0.672455 0.570688 0.314617 V\n0.929312 0.172455 0.064617 V\n0.172455 0.929312 0.935383 V\n0.570688 0.672455 0.685383 V\n0.429312 0.327545 0.185383 V\n0.827545 0.070688 0.435383 V\n0.070688 0.827545 0.564617 V\n0.712994 0.287006 0.250000 S\n0.212994 0.212994 0.000000 S\n0.147399 0.386932 0.131524 S\n0.766457 0.440750 0.026564 S\n0.990139 0.852907 0.095577 S\n0.352907 0.509861 0.345577 S\n0.787006 0.787006 0.500000 S\n0.352601 0.886932 0.618476 S\n0.059250 0.266457 0.776564 S\n0.852601 0.613068 0.631524 S\n0.233543 0.559250 0.526564 S\n0.287006 0.712994 0.750000 S\n0.852907 0.990139 0.904423 S\n0.886932 0.352601 0.381524 S\n0.647093 0.490139 0.845577 S\n0.113068 0.647399 0.881524 S\n0.559250 0.233543 0.473436 S\n0.733543 0.940750 0.723436 S\n0.147093 0.009861 0.404423 S\n0.386932 0.147399 0.868476 S\n0.613068 0.852601 0.368476 S\n0.509861 0.352907 0.654423 S\n0.490139 0.647093 0.154423 S\n0.940750 0.733543 0.276564 S\n0.266457 0.059250 0.223436 S\n0.009861 0.147093 0.595577 S\n0.647399 0.113068 0.118476 S\n0.440750 0.766457 0.973436 S\n0.881282 0.822033 0.538580 O\n0.215916 0.535616 0.874607 O\n0.299717 0.276611 0.855789 O\n0.822033 0.881282 0.461420 O\n0.188711 0.106899 0.438998 O\n0.118718 0.177967 0.038580 O\n0.182118 0.460660 0.090626 O\n0.978159 0.217648 0.815148 O\n0.393101 0.688711 0.188998 O\n0.656038 0.339902 0.488840 O\n0.177967 0.118718 0.961420 O\n0.021106 0.611918 0.918505 O\n0.680061 0.028118 0.759205 O\n0.807828 0.949324 0.859477 O\n0.039340 0.682118 0.840626 O\n0.646151 0.810704 0.515651 O\n0.813918 0.133124 0.914534 O\n0.186082 0.866876 0.414534 O\n0.343962 0.660098 0.988840 O\n0.189296 0.353849 0.984349 O\n0.723389 0.700283 0.644211 O\n0.133124 0.813918 0.085466 O\n0.715916 0.964384 0.375393 O\n0.660098 0.343962 0.011160 O\n0.388082 0.978894 0.581495 O\n0.111918 0.478894 0.168505 O\n0.521106 0.888082 0.331495 O\n0.028118 0.680061 0.240795 O\n0.339902 0.656038 0.511160 O\n0.319939 0.971882 0.259205 O\n0.090240 0.851165 0.973804 O\n0.217648 0.978159 0.184852 O\n0.893101 0.811289 0.061002 O\n0.633124 0.686082 0.164534 O\n0.949324 0.807828 0.140523 O\n0.284084 0.035616 0.875393 O\n0.677967 0.381282 0.288580 O\n0.817882 0.539340 0.590626 O\n0.810704 0.646151 0.484349 O\n0.539340 0.817882 0.409374 O\n0.180061 0.471882 0.490795 O\n0.971882 0.319939 0.740795 O\n0.366876 0.313918 0.664534 O\n0.819939 0.528118 0.990795 O\n0.200283 0.776611 0.894211 O\n0.483457 0.491556 0.848629 O\n0.688711 0.393101 0.811002 O\n0.535616 0.215916 0.125393 O\n0.782352 0.021841 0.684852 O\n0.516543 0.508444 0.348629 O\n0.016543 0.991556 0.901371 O\n0.508444 0.516543 0.651371 O\n0.106899 0.188711 0.561002 O\n0.282352 0.478159 0.565148 O\n0.776611 0.200283 0.105789 O\n0.528118 0.819939 0.009205 O\n0.322033 0.618718 0.788580 O\n0.611918 0.021106 0.081495 O\n0.521841 0.717648 0.934852 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O\n0.784084 0.464384 0.374607 O\n0.843962 0.839902 0.261160 O\n0.895665 0.358804 0.043753 O\n0.858804 0.604335 0.293753 O\n0.146151 0.689296 0.734349 O\n0.464384 0.784084 0.625393 O\n0.148835 0.909760 0.526196 O\n0.983457 0.008444 0.401371 O\n0.478894 0.111918 0.831495 O\n0.692172 0.449324 0.890523 O\n0.648835 0.590240 0.723804 O\n0.839902 0.843962 0.738840 O\n0.021841 0.782352 0.315148 O\n0.381282 0.677967 0.711420 O\n0.888082 0.521106 0.668505 O\n0.491556 0.483457 0.151371 O\n0.606899 0.311289 0.688998 O\n0.141196 0.395665 0.793753 O\n0.156038 0.160098 0.761160 O\n0.358804 0.895665 0.956247 O\n0.395665 0.141196 0.206247 O\n0.700283 0.723389 0.355789 O\n0.909760 0.148835 0.473804 O\n0.866876 0.186082 0.585466 O\n0.851165 0.090240 0.026196 O\n0.604335 0.858804 0.706247 O\n0.317882 0.960660 0.659374 O\n0.978894 0.388082 0.418505 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"S",
"O"
],
"chemical_system": "K-Na-O-S-V",
"density": 2.5454418693217153,
"density_atomic": 0.0662867330335388,
"volume": 2836.163307443112,
"volume_molar": 9.084986519026371,
"formula_full": "K24 Na8 V8 S28 O120",
"formula_reduced": "K6Na2V2S7O30",
"formula_anonymous": "A2B2C6D7E30",
"energy": -1227.31755973,
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"updated_at": "2021-11-28T01:37:41.158000Z",
"spacegroup": 96
},
{
"id": "mp-680053",
"created_at": "2022-09-04T14:39:29.003791Z",
"structure_string": "Bi96 Ru12 Br80\n1.0\n14.184137 0.000000 0.000000\n0.000000 14.182394 0.000000\n0.000000 0.000000 33.167627\nBi Ru Br\n96 12 80\ndirect\n0.090300 0.845930 0.749590 Bi\n0.299998 0.398179 0.639871 Bi\n0.846403 0.090180 0.249463 Bi\n0.590540 0.153755 0.250465 Bi\n0.182174 0.397489 0.557129 Bi\n0.693891 0.911315 0.541225 Bi\n0.749798 0.249328 0.830908 Bi\n0.909460 0.153755 0.750465 Bi\n0.249956 0.249937 0.788153 Bi\n0.210096 0.789990 0.999934 Bi\n0.193891 0.411315 0.958775 Bi\n0.250202 0.749328 0.169092 Bi\n0.789904 0.289990 0.000066 Bi\n0.389612 0.315989 0.358267 Bi\n0.315902 0.102247 0.557412 Bi\n0.104848 0.199939 0.140031 Bi\n0.604848 0.699939 0.359969 Bi\n0.196871 0.104909 0.639973 Bi\n0.601860 0.803194 0.860139 Bi\n0.587101 0.806331 0.041762 Bi\n0.682174 0.897489 0.942871 Bi\n0.890162 0.685131 0.641610 Bi\n0.102766 0.182454 0.557176 Bi\n0.249564 0.750022 0.830958 Bi\n0.395152 0.199939 0.640031 Bi\n0.307901 0.088110 0.958467 Bi\n0.109838 0.185131 0.358390 Bi\n0.750044 0.749937 0.211847 Bi\n0.696871 0.604909 0.860027 Bi\n0.895152 0.699939 0.859969 Bi\n0.200002 0.398179 0.139871 Bi\n0.184098 0.102247 0.057412 Bi\n0.807901 0.588110 0.541533 Bi\n0.654264 0.409395 0.249595 Bi\n0.250436 0.750022 0.330958 Bi\n0.806109 0.911315 0.041225 Bi\n0.684512 0.890320 0.141887 Bi\n0.845736 0.409395 0.749595 Bi\n0.390162 0.185131 0.858390 Bi\n0.154264 0.909395 0.250405 Bi\n0.089949 0.192211 0.958963 Bi\n0.750202 0.249328 0.330908 Bi\n0.817826 0.897489 0.442871 Bi\n0.602140 0.815969 0.442616 Bi\n0.610388 0.815989 0.641733 Bi\n0.110388 0.315989 0.858267 Bi\n0.306109 0.411315 0.458775 Bi\n0.410051 0.192211 0.458963 Bi\n0.315488 0.390320 0.858113 Bi\n0.101860 0.303194 0.639861 Bi\n0.315321 0.110482 0.358434 Bi\n0.153597 0.590180 0.750537 Bi\n0.345736 0.909395 0.750405 Bi\n0.799998 0.898179 0.860129 Bi\n0.303129 0.104909 0.139973 Bi\n0.692099 0.588110 0.041533 Bi\n0.289904 0.789990 0.499934 Bi\n0.684679 0.610483 0.641566 Bi\n0.397234 0.182454 0.057176 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Bi\n0.412899 0.306331 0.958238 Bi\n0.184512 0.390320 0.358113 Bi\n0.192099 0.088110 0.458467 Bi\n0.710096 0.289990 0.500066 Bi\n0.184679 0.110482 0.858434 Bi\n0.250229 0.250106 0.417050 Ru\n0.750229 0.750106 0.082950 Ru\n0.250191 0.249868 0.004660 Ru\n0.249809 0.249868 0.504660 Ru\n0.749971 0.249739 0.249979 Ru\n0.249771 0.250106 0.917050 Ru\n0.749809 0.749868 0.995340 Ru\n0.249971 0.749739 0.250021 Ru\n0.749771 0.750106 0.582950 Ru\n0.250029 0.749739 0.750021 Ru\n0.750191 0.749868 0.495340 Ru\n0.750029 0.249739 0.749979 Ru\n0.823332 0.550368 0.257544 Br\n0.979700 0.370878 0.952337 Br\n0.374719 0.509786 0.951517 Br\n0.990090 0.121409 0.451123 Br\n0.571262 0.368485 0.660056 Br\n0.949743 0.676827 0.757179 Br\n0.568997 0.137000 0.342926 Br\n0.124797 0.979649 0.952233 Br\n0.550257 0.676827 0.257179 Br\n0.363409 0.568375 0.341690 Br\n0.479700 0.870878 0.547663 Br\n0.949852 0.823317 0.257537 Br\n0.520300 0.370878 0.452336 Br\n0.449743 0.176827 0.742821 Br\n0.067751 0.861696 0.658614 Br\n0.130613 0.571008 0.660032 Br\n0.509910 0.121409 0.951123 Br\n0.550148 0.823317 0.757537 Br\n0.677522 0.411292 0.950052 Br\n0.429367 0.631206 0.839731 Br\n0.676668 0.550368 0.757544 Br\n0.071262 0.868485 0.839944 Br\n0.630613 0.071008 0.839968 Br\n0.932249 0.361696 0.341386 Br\n0.068997 0.637000 0.157074 Br\n0.323339 0.449990 0.742843 Br\n0.361304 0.931613 0.842795 Br\n0.780179 0.137830 0.950343 Br\n0.676661 0.949990 0.257157 Br\n0.570633 0.131206 0.160269 Br\n0.177522 0.911292 0.549948 Br\n0.428738 0.868485 0.339944 Br\n0.567751 0.361696 0.841386 Br\n0.009910 0.621409 0.548877 Br\n0.070633 0.631206 0.339731 Br\n0.449852 0.323317 0.242463 Br\n0.490090 0.621409 0.048877 Br\n0.861304 0.431613 0.657205 Br\n0.322478 0.911292 0.049948 Br\n0.136591 0.568375 0.841690 Br\n0.632172 0.429192 0.339772 Br\n0.137927 0.780295 0.450144 Br\n0.863409 0.068375 0.158310 Br\n0.869387 0.071008 0.339968 Br\n0.588160 0.178625 0.549928 Br\n0.625281 0.009786 0.048483 Br\n0.862073 0.280295 0.549856 Br\n0.050257 0.176827 0.242821 Br\n0.088160 0.678625 0.950072 Br\n0.624797 0.479649 0.547767 Br\n0.431003 0.637000 0.657074 Br\n0.176668 0.050368 0.742456 Br\n0.432249 0.861696 0.158614 Br\n0.911840 0.178625 0.049928 Br\n0.375203 0.979649 0.452233 Br\n0.280179 0.637830 0.549657 Br\n0.822478 0.411292 0.450052 Br\n0.125281 0.509786 0.451517 Br\n0.369387 0.571008 0.160032 Br\n0.637927 0.280295 0.049856 Br\n0.875203 0.479649 0.047767 Br\n0.931003 0.137000 0.842926 Br\n0.411840 0.678625 0.450072 Br\n0.636591 0.068375 0.658310 Br\n0.928738 0.368485 0.160056 Br\n0.176661 0.449990 0.242843 Br\n0.132172 0.929192 0.160228 Br\n0.138696 0.931613 0.342795 Br\n0.367828 0.929192 0.660228 Br\n0.719821 0.137830 0.450343 Br\n0.874719 0.009786 0.548483 Br\n0.050148 0.323317 0.742463 Br\n0.362073 0.780295 0.950144 Br\n0.823339 0.949990 0.757157 Br\n0.219821 0.637830 0.049657 Br\n0.020300 0.870878 0.047663 Br\n0.867828 0.429192 0.839772 Br\n0.323332 0.050368 0.242456 Br\n0.638696 0.431613 0.157205 Br\n0.929367 0.131206 0.660269 Br\n",
"nsites": 188,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"Br"
],
"chemical_system": "Bi-Br-Ru",
"density": 6.885709133400088,
"density_atomic": 0.028176755592409827,
"volume": 6672.166331692315,
"volume_molar": 21.372725969991475,
"formula_full": "Bi96 Ru12 Br80",
"formula_reduced": "Bi24Ru3Br20",
"formula_anonymous": "A3B20C24",
"energy": -738.14213094,
"energy_per_atom": -3.926287930531915,
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"total_magnetization": 5.15e-05,
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"updated_at": "2021-11-28T01:34:37.091000Z",
"spacegroup": 33
},
{
"id": "mp-728473",
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{
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{
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}
]
}