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{
"id": "mp-1200292",
"created_at": "2022-09-04T14:42:41.430632Z",
"structure_string": "Si96 O192\n1.0\n0.000000 -0.003710 -13.606316\n0.000000 -20.241155 0.231066\n-20.478111 0.000000 0.000000\nSi O\n96 192\ndirect\n0.179943 0.555450 0.079514 Si\n0.820057 0.444550 0.920486 Si\n0.679943 0.055450 0.420486 Si\n0.320057 0.944550 0.579514 Si\n0.336446 0.530747 0.186229 Si\n0.663554 0.469253 0.813771 Si\n0.836446 0.030747 0.313771 Si\n0.163554 0.969253 0.686229 Si\n0.553325 0.562414 0.220484 Si\n0.446675 0.437586 0.779516 Si\n0.053325 0.062414 0.279516 Si\n0.946675 0.937586 0.720484 Si\n0.536793 0.562269 0.375996 Si\n0.463207 0.437731 0.624004 Si\n0.036793 0.062269 0.124004 Si\n0.963207 0.937731 0.875996 Si\n0.324294 0.527895 0.423225 Si\n0.675706 0.472105 0.576775 Si\n0.824294 0.027895 0.076775 Si\n0.175706 0.972105 0.923225 Si\n0.186718 0.555794 0.304319 Si\n0.813282 0.444206 0.695681 Si\n0.686718 0.055794 0.195681 Si\n0.313282 0.944206 0.804319 Si\n0.180659 0.328619 0.074531 Si\n0.819341 0.671381 0.925469 Si\n0.680659 0.828619 0.425469 Si\n0.319341 0.171381 0.574531 Si\n0.326154 0.373458 0.187867 Si\n0.673846 0.626542 0.812133 Si\n0.826154 0.873458 0.312133 Si\n0.173846 0.126542 0.687867 Si\n0.535812 0.324014 0.226884 Si\n0.464188 0.675986 0.773116 Si\n0.035812 0.824014 0.273116 Si\n0.964188 0.175986 0.726884 Si\n0.534252 0.323566 0.380877 Si\n0.465748 0.676434 0.619123 Si\n0.034252 0.823566 0.119123 Si\n0.965748 0.176434 0.880877 Si\n0.324806 0.370612 0.428531 Si\n0.675194 0.629388 0.571469 Si\n0.824806 0.870612 0.071469 Si\n0.175194 0.129388 0.928531 Si\n0.185906 0.334823 0.309204 Si\n0.814094 0.665177 0.690796 Si\n0.685906 0.834823 0.190796 Si\n0.314094 0.165177 0.809204 Si\n0.165187 0.943020 0.071661 Si\n0.834813 0.056980 0.928339 Si\n0.665187 0.443020 0.428339 Si\n0.334813 0.556980 0.571661 Si\n0.312010 0.973003 0.187676 Si\n0.687990 0.026997 0.812324 Si\n0.812010 0.473003 0.312324 Si\n0.187990 0.526997 0.687676 Si\n0.529331 0.938732 0.222980 Si\n0.470669 0.061268 0.777020 Si\n0.029331 0.438732 0.277020 Si\n0.970669 0.561268 0.722980 Si\n0.533967 0.935556 0.378378 Si\n0.466033 0.064444 0.621622 Si\n0.033967 0.435556 0.121622 Si\n0.966033 0.564444 0.878378 Si\n0.321605 0.973115 0.429048 Si\n0.678395 0.026885 0.570952 Si\n0.821605 0.473115 0.070952 Si\n0.178395 0.526885 0.929048 Si\n0.182562 0.937924 0.312611 Si\n0.817438 0.062076 0.687389 Si\n0.682562 0.437924 0.187389 Si\n0.317438 0.562076 0.812611 Si\n0.185630 0.171983 0.076129 Si\n0.814370 0.828017 0.923871 Si\n0.685630 0.671983 0.423871 Si\n0.314370 0.328017 0.576129 Si\n0.331588 0.131524 0.187328 Si\n0.668412 0.868475 0.812672 Si\n0.831588 0.631525 0.312672 Si\n0.168412 0.368476 0.687328 Si\n0.545742 0.169011 0.227032 Si\n0.454258 0.830989 0.772968 Si\n0.045742 0.669011 0.272968 Si\n0.954258 0.330989 0.727032 Si\n0.538589 0.170112 0.381092 Si\n0.461411 0.829888 0.618908 Si\n0.038589 0.670112 0.118908 Si\n0.961411 0.329888 0.881092 Si\n0.322476 0.130849 0.427481 Si\n0.677524 0.869151 0.572519 Si\n0.822476 0.630849 0.072519 Si\n0.177524 0.369151 0.927481 Si\n0.202083 0.180748 0.305516 Si\n0.797917 0.819252 0.694484 Si\n0.702083 0.680748 0.194484 Si\n0.297917 0.319252 0.805516 Si\n0.280368 0.558671 0.122142 O\n0.719632 0.441329 0.877858 O\n0.780368 0.058671 0.377858 O\n0.219632 0.941329 0.622142 O\n0.443844 0.566125 0.189596 O\n0.556156 0.433875 0.810404 O\n0.943844 0.066125 0.310404 O\n0.056156 0.933875 0.689596 O\n0.546401 0.547616 0.298451 O\n0.453599 0.452384 0.701549 O\n0.046401 0.047616 0.201549 O\n0.953599 0.952384 0.798451 O\n0.421908 0.566931 0.396898 O\n0.578092 0.433069 0.603102 O\n0.921908 0.066931 0.103102 O\n0.078092 0.933069 0.896898 O\n0.230996 0.544403 0.376965 O\n0.769004 0.455597 0.623035 O\n0.730996 0.044403 0.123035 O\n0.269004 0.955597 0.876965 O\n0.274700 0.547829 0.251836 O\n0.725300 0.452171 0.748164 O\n0.774700 0.047829 0.248164 O\n0.225300 0.952171 0.751836 O\n0.270950 0.346715 0.122974 O\n0.729050 0.653285 0.877026 O\n0.770950 0.846715 0.377026 O\n0.229050 0.153285 0.622974 O\n0.427786 0.333218 0.195132 O\n0.572214 0.666782 0.804868 O\n0.927786 0.833218 0.304868 O\n0.072214 0.166782 0.695132 O\n0.531778 0.343778 0.303955 O\n0.468222 0.656222 0.696045 O\n0.031778 0.843778 0.196045 O\n0.968222 0.156222 0.803955 O\n0.424859 0.331136 0.411394 O\n0.575141 0.668864 0.588606 O\n0.924859 0.831136 0.088606 O\n0.075141 0.168864 0.911394 O\n0.237246 0.348970 0.379368 O\n0.762754 0.651030 0.620632 O\n0.737246 0.848970 0.120632 O\n0.262754 0.151030 0.879368 O\n0.257512 0.362210 0.251663 O\n0.742488 0.637790 0.748337 O\n0.757512 0.862210 0.248337 O\n0.242488 0.137790 0.751663 O\n0.350791 0.451574 0.181005 O\n0.649209 0.548426 0.818995 O\n0.850791 0.951574 0.318995 O\n0.149209 0.048426 0.681005 O\n0.346699 0.449339 0.421984 O\n0.653301 0.550661 0.578017 O\n0.846699 0.949339 0.078017 O\n0.153301 0.050661 0.921983 O\n0.122888 0.625230 0.085633 O\n0.877112 0.374770 0.914367 O\n0.622888 0.125230 0.414367 O\n0.377112 0.874770 0.585633 O\n0.110750 0.495866 0.107551 O\n0.889250 0.504134 0.892448 O\n0.610750 0.995866 0.392448 O\n0.389250 0.004134 0.607552 O\n0.081402 0.366329 0.097786 O\n0.918598 0.633671 0.902214 O\n0.581402 0.866329 0.402214 O\n0.418598 0.133671 0.597786 O\n0.141213 0.629636 0.299588 O\n0.858787 0.370364 0.700412 O\n0.641213 0.129636 0.200412 O\n0.358787 0.870364 0.799588 O\n0.099418 0.502693 0.290203 O\n0.900582 0.497307 0.709797 O\n0.599418 0.002693 0.209797 O\n0.400582 0.997307 0.790203 O\n0.081292 0.372725 0.305074 O\n0.918708 0.627275 0.694926 O\n0.581292 0.872725 0.194926 O\n0.418708 0.127275 0.805074 O\n0.296437 0.551478 0.496735 O\n0.703563 0.448522 0.503265 O\n0.796437 0.051478 0.003265 O\n0.203563 0.948522 0.996735 O\n0.290577 0.352491 0.502365 O\n0.709423 0.647509 0.497635 O\n0.790577 0.852491 0.997635 O\n0.209423 0.147509 0.002365 O\n0.158940 0.249715 0.076185 O\n0.841060 0.750285 0.923815 O\n0.658940 0.749715 0.423815 O\n0.341060 0.250285 0.576185 O\n0.164692 0.256286 0.301316 O\n0.835308 0.743714 0.698684 O\n0.664692 0.756286 0.198684 O\n0.335308 0.243714 0.801316 O\n0.567429 0.247447 0.217838 O\n0.432571 0.752553 0.782162 O\n0.067429 0.747447 0.282162 O\n0.932571 0.252553 0.717838 O\n0.569186 0.247547 0.389807 O\n0.430814 0.752453 0.610193 O\n0.069186 0.747547 0.110193 O\n0.930814 0.252453 0.889807 O\n0.259042 0.950302 0.120138 O\n0.740958 0.049698 0.879862 O\n0.759042 0.450302 0.379862 O\n0.240958 0.549698 0.620138 O\n0.424824 0.947987 0.186036 O\n0.575176 0.052013 0.813964 O\n0.924824 0.447987 0.313964 O\n0.075176 0.552013 0.686036 O\n0.509662 0.931873 0.300976 O\n0.490338 0.068127 0.699024 O\n0.009662 0.431873 0.199024 O\n0.990338 0.568127 0.800976 O\n0.433309 0.947691 0.418545 O\n0.566691 0.052309 0.581455 O\n0.933309 0.447691 0.081455 O\n0.066691 0.552309 0.918545 O\n0.247095 0.935308 0.379263 O\n0.752905 0.064692 0.620737 O\n0.747095 0.435308 0.120736 O\n0.252905 0.564692 0.879263 O\n0.254949 0.940211 0.249441 O\n0.745051 0.059789 0.750559 O\n0.754949 0.440211 0.250559 O\n0.245051 0.559789 0.749441 O\n0.282863 0.158921 0.120350 O\n0.717137 0.841079 0.879650 O\n0.782863 0.658921 0.379650 O\n0.217137 0.341079 0.620350 O\n0.449194 0.145964 0.185496 O\n0.550806 0.854036 0.814504 O\n0.949194 0.645964 0.314504 O\n0.050806 0.354036 0.685496 O\n0.527311 0.151639 0.303909 O\n0.472689 0.848361 0.696091 O\n0.027311 0.651639 0.196091 O\n0.972689 0.348361 0.803909 O\n0.435006 0.156013 0.417524 O\n0.564994 0.843987 0.582476 O\n0.935006 0.656013 0.082476 O\n0.064994 0.343987 0.917524 O\n0.249680 0.167635 0.376938 O\n0.750320 0.832365 0.623062 O\n0.749680 0.667635 0.123062 O\n0.250320 0.332365 0.876938 O\n0.285716 0.169286 0.250011 O\n0.714284 0.830714 0.749989 O\n0.785716 0.669286 0.249989 O\n0.214284 0.330714 0.750011 O\n0.308884 0.052901 0.194490 O\n0.691116 0.947099 0.805510 O\n0.808884 0.552901 0.305510 O\n0.191116 0.447099 0.694490 O\n0.316460 0.051803 0.414986 O\n0.683540 0.948197 0.585014 O\n0.816460 0.551803 0.085014 O\n0.183540 0.448197 0.914986 O\n0.111754 0.871630 0.081475 O\n0.888246 0.128370 0.918525 O\n0.611754 0.371630 0.418525 O\n0.388246 0.628370 0.581475 O\n0.086734 0.001574 0.084713 O\n0.913266 0.998426 0.915287 O\n0.586734 0.501574 0.415287 O\n0.413266 0.498426 0.584713 O\n0.091437 0.131698 0.106051 O\n0.908563 0.868302 0.893949 O\n0.591437 0.631698 0.393949 O\n0.408563 0.368302 0.606051 O\n0.115419 0.871247 0.309846 O\n0.884581 0.128752 0.690154 O\n0.615419 0.371248 0.190154 O\n0.384581 0.628753 0.809846 O\n0.113820 0.003010 0.313803 O\n0.886180 0.996990 0.686197 O\n0.613820 0.503010 0.186197 O\n0.386180 0.496990 0.813803 O\n0.108357 0.132409 0.292718 O\n0.891643 0.867591 0.707282 O\n0.608357 0.632409 0.207282 O\n0.391643 0.367591 0.792718 O\n0.290027 0.957501 0.503940 O\n0.709973 0.042499 0.496060 O\n0.790027 0.457501 0.996060 O\n0.209973 0.542499 0.003940 O\n0.288302 0.148181 0.501336 O\n0.711698 0.851819 0.498664 O\n0.788302 0.648181 0.998664 O\n0.211698 0.351819 0.001336 O\n",
"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6982993690291477,
"density_atomic": 0.051065242616359426,
"volume": 5639.843957340475,
"volume_molar": 11.7930326998402,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.82866243,
"energy_per_atom": -8.363988411215278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.92466243,
"band_gap": 5.7088,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.444000Z",
"spacegroup": 14
},
{
"id": "mp-680136",
"created_at": "2022-09-04T14:39:26.965172Z",
"structure_string": "Cd26 In52 Se108\n1.0\n17.512644 0.000000 0.000000\n0.000000 17.519995 0.000000\n0.000000 0.000000 18.372310\nCd In Se\n26 52 108\ndirect\n0.833858 0.333456 0.166288 Cd\n0.001384 0.834074 0.835492 Cd\n0.666142 0.833456 0.833712 Cd\n0.500086 0.333406 0.498805 Cd\n0.666698 0.167346 0.834165 Cd\n0.334557 0.501369 0.834776 Cd\n0.333858 0.166544 0.833712 Cd\n0.498616 0.334074 0.164508 Cd\n0.665443 0.498631 0.834776 Cd\n0.000086 0.166594 0.501195 Cd\n0.998616 0.165926 0.835492 Cd\n0.333302 0.832654 0.834165 Cd\n0.165443 0.001369 0.165224 Cd\n0.166142 0.666544 0.166288 Cd\n0.500000 0.000000 0.165828 Cd\n0.500000 0.000000 0.498898 Cd\n0.834557 0.998631 0.165224 Cd\n0.833302 0.667346 0.165835 Cd\n0.000000 0.500000 0.501102 Cd\n0.500000 0.500000 0.000141 Cd\n0.999914 0.833406 0.501195 Cd\n0.166698 0.332654 0.165835 Cd\n0.499914 0.666594 0.498805 Cd\n0.000000 0.000000 0.999859 Cd\n0.501384 0.665926 0.164508 Cd\n0.000000 0.500000 0.834172 Cd\n0.830442 0.834251 0.666041 In\n0.165676 0.165846 0.001061 In\n0.499931 0.166969 0.666900 In\n0.165849 0.834478 0.998803 In\n0.668412 0.664430 0.666403 In\n0.166999 0.499895 0.999906 In\n0.000000 0.000000 0.667200 In\n0.331588 0.335570 0.666403 In\n0.499850 0.833054 0.000137 In\n0.830541 0.167187 0.666333 In\n0.669397 0.000319 0.334144 In\n0.330442 0.665749 0.333959 In\n0.331407 0.001536 0.666437 In\n0.665676 0.334154 0.998939 In\n0.500000 0.500000 0.332800 In\n0.669459 0.667187 0.333667 In\n0.834151 0.165522 0.998803 In\n0.500150 0.166946 0.000137 In\n0.000069 0.333387 0.666282 In\n0.668550 0.331349 0.666560 In\n0.834324 0.834154 0.001061 In\n0.000150 0.333054 0.999863 In\n0.169558 0.165749 0.666041 In\n0.333001 0.999895 0.000094 In\n0.500069 0.833031 0.666900 In\n0.999931 0.666613 0.666282 In\n0.334151 0.334478 0.001197 In\n0.169459 0.832813 0.666333 In\n0.500000 0.500000 0.667397 In\n0.499931 0.833387 0.333718 In\n0.331450 0.668651 0.666560 In\n0.000000 0.000000 0.332603 In\n0.831407 0.498464 0.333563 In\n0.500069 0.166613 0.333718 In\n0.831588 0.164430 0.333597 In\n0.669558 0.334251 0.333959 In\n0.830603 0.500319 0.665856 In\n0.330603 0.999681 0.334144 In\n0.665849 0.665522 0.001197 In\n0.168550 0.168651 0.333440 In\n0.168593 0.501536 0.333563 In\n0.831450 0.831349 0.333440 In\n0.000069 0.666969 0.333100 In\n0.668593 0.998464 0.666437 In\n0.833001 0.500105 0.999906 In\n0.330541 0.332813 0.333667 In\n0.168412 0.835570 0.333597 In\n0.666999 0.000105 0.000094 In\n0.334324 0.665846 0.998939 In\n0.169397 0.499681 0.665856 In\n0.999931 0.333031 0.333100 In\n0.999850 0.666946 0.999863 In\n0.092992 0.407406 0.421621 Se\n0.573896 0.259292 0.755711 Se\n0.244945 0.921762 0.422891 Se\n0.074129 0.759226 0.088377 Se\n0.241412 0.592307 0.756221 Se\n0.592992 0.092594 0.578379 Se\n0.574217 0.592474 0.755881 Se\n0.091192 0.076506 0.754808 Se\n0.574022 0.925934 0.755429 Se\n0.907008 0.592594 0.421621 Se\n0.592554 0.241041 0.088717 Se\n0.592889 0.907366 0.422087 Se\n0.240939 0.074342 0.911370 Se\n0.740939 0.425658 0.088630 Se\n0.593227 0.240818 0.421860 Se\n0.425740 0.925629 0.911619 Se\n0.241780 0.925636 0.756850 Se\n0.408671 0.909506 0.245739 Se\n0.074260 0.425629 0.088381 Se\n0.426104 0.740708 0.755711 Se\n0.758685 0.592370 0.911289 Se\n0.758220 0.074364 0.756850 Se\n0.073896 0.240708 0.244289 Se\n0.906811 0.258918 0.421730 Se\n0.744758 0.244679 0.577233 Se\n0.592407 0.907577 0.088469 Se\n0.907173 0.073976 0.578501 Se\n0.258685 0.907630 0.088711 Se\n0.591329 0.090494 0.245739 Se\n0.074697 0.094108 0.089843 Se\n0.241891 0.258711 0.756346 Se\n0.593189 0.758918 0.578270 Se\n0.741780 0.574364 0.243150 Se\n0.907593 0.407577 0.911531 Se\n0.591192 0.423494 0.245192 Se\n0.258220 0.425636 0.243150 Se\n0.258588 0.092307 0.243779 Se\n0.408808 0.576506 0.245192 Se\n0.925303 0.905892 0.089843 Se\n0.926104 0.759292 0.244289 Se\n0.925978 0.425934 0.244571 Se\n0.259061 0.574342 0.088630 Se\n0.925871 0.240774 0.088377 Se\n0.407111 0.092634 0.422087 Se\n0.741891 0.241289 0.243654 Se\n0.408912 0.242452 0.245902 Se\n0.744945 0.578238 0.577109 Se\n0.407173 0.426024 0.421499 Se\n0.741412 0.907693 0.243779 Se\n0.407446 0.758959 0.088717 Se\n0.425783 0.407526 0.755881 Se\n0.407593 0.092423 0.088469 Se\n0.574697 0.405892 0.910157 Se\n0.074022 0.574066 0.244571 Se\n0.591088 0.757548 0.245902 Se\n0.907111 0.407366 0.577913 Se\n0.094214 0.925266 0.909842 Se\n0.908671 0.590494 0.754261 Se\n0.745893 0.913081 0.577069 Se\n0.407008 0.907406 0.578379 Se\n0.093112 0.074112 0.421440 Se\n0.255055 0.421762 0.577109 Se\n0.754107 0.413081 0.422931 Se\n0.425978 0.074066 0.755429 Se\n0.758588 0.407693 0.756221 Se\n0.906888 0.925888 0.421440 Se\n0.093189 0.741082 0.421730 Se\n0.758109 0.741289 0.756346 Se\n0.244758 0.255321 0.422767 Se\n0.905786 0.074734 0.909842 Se\n0.907446 0.741041 0.911283 Se\n0.425871 0.259226 0.911623 Se\n0.925740 0.574371 0.088381 Se\n0.759061 0.925658 0.911370 Se\n0.259056 0.240898 0.088090 Se\n0.908912 0.257548 0.754098 Se\n0.093227 0.259182 0.578140 Se\n0.574260 0.074371 0.911619 Se\n0.255242 0.755321 0.577233 Se\n0.755242 0.744679 0.422767 Se\n0.908808 0.923494 0.754808 Se\n0.406773 0.759182 0.421860 Se\n0.258109 0.758711 0.243654 Se\n0.091329 0.409506 0.754261 Se\n0.740944 0.759102 0.088090 Se\n0.241315 0.407630 0.911289 Se\n0.254107 0.086919 0.577069 Se\n0.925783 0.092474 0.244119 Se\n0.906773 0.740818 0.578140 Se\n0.592827 0.573976 0.421499 Se\n0.405786 0.425266 0.090158 Se\n0.759056 0.259102 0.911910 Se\n0.594214 0.574734 0.090158 Se\n0.593112 0.425888 0.578560 Se\n0.240944 0.740898 0.911910 Se\n0.755055 0.078238 0.422891 Se\n0.092407 0.592423 0.911531 Se\n0.074217 0.907526 0.244119 Se\n0.091088 0.742452 0.754098 Se\n0.406888 0.574112 0.578560 Se\n0.574129 0.740774 0.911623 Se\n0.092827 0.926024 0.578501 Se\n0.092554 0.258959 0.911283 Se\n0.741315 0.092370 0.088711 Se\n0.092889 0.592634 0.577913 Se\n0.245893 0.586919 0.422931 Se\n0.406811 0.241082 0.578270 Se\n0.425303 0.594108 0.910157 Se\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Cd",
"In",
"Se"
],
"chemical_system": "Cd-In-Se",
"density": 5.131806507604155,
"density_atomic": 0.032996166182298975,
"volume": 5637.018524284831,
"volume_molar": 18.251031731167057,
"formula_full": "Cd26 In52 Se108",
"formula_reduced": "Cd13(In13Se27)2",
"formula_anonymous": "A13B26C54",
"energy": -691.27940728,
"energy_per_atom": -3.7165559531182795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.30340728,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8772448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.234000Z",
"spacegroup": 18
},
{
"id": "mp-1228096",
"created_at": "2022-09-04T14:48:20.195720Z",
"structure_string": "K48 Cu48 Sn84\n1.0\n-0.000015 17.795205 -0.000015\n0.000012 -0.000015 17.794433\n17.794433 -0.000015 0.000012\nK Cu Sn\n48 48 84\ndirect\n0.607147 0.182669 0.892885 K\n0.607149 0.317332 0.607113 K\n0.892851 0.182669 0.607116 K\n0.892850 0.317332 0.892885 K\n0.607149 0.607113 0.317332 K\n0.607147 0.892885 0.182669 K\n0.892851 0.607116 0.182669 K\n0.892850 0.892885 0.317332 K\n0.318317 0.604957 0.604957 K\n0.181678 0.604956 0.895047 K\n0.181678 0.895047 0.604956 K\n0.318325 0.895041 0.895041 K\n0.395205 0.818300 0.104988 K\n0.395204 0.681700 0.395009 K\n0.104795 0.818302 0.395013 K\n0.104792 0.681698 0.104988 K\n0.395204 0.395009 0.681700 K\n0.395205 0.104988 0.818300 K\n0.104795 0.395013 0.818302 K\n0.104792 0.104988 0.681698 K\n0.681760 0.395130 0.395130 K\n0.818243 0.395132 0.104866 K\n0.818243 0.104866 0.395132 K\n0.681756 0.104868 0.104868 K\n0.022372 0.750001 0.750001 K\n0.477623 0.749997 0.749997 K\n0.750001 0.024599 0.749997 K\n0.750001 0.475402 0.749999 K\n0.750001 0.749997 0.024599 K\n0.750001 0.749999 0.475402 K\n0.977437 0.249999 0.249999 K\n0.522572 0.249998 0.249998 K\n0.249999 0.977515 0.250002 K\n0.250001 0.522481 0.250001 K\n0.249999 0.250002 0.977515 K\n0.250001 0.250001 0.522481 K\n0.750000 0.250003 0.250003 K\n0.250002 0.750000 0.250003 K\n0.250002 0.250003 0.750000 K\n0.249995 0.750002 0.750002 K\n0.845091 0.845162 0.654838 K\n0.845091 0.654838 0.845162 K\n0.654910 0.845164 0.845164 K\n0.654908 0.654837 0.654837 K\n0.154881 0.154881 0.345124 K\n0.154881 0.345124 0.154881 K\n0.345116 0.154878 0.154878 K\n0.345122 0.345119 0.345119 K\n0.105216 0.506481 0.394865 Cu\n0.105216 0.993519 0.105136 Cu\n0.394781 0.506481 0.105135 Cu\n0.394785 0.993519 0.394862 Cu\n0.105216 0.105136 0.993519 Cu\n0.105216 0.394865 0.506481 Cu\n0.394781 0.105135 0.506481 Cu\n0.394785 0.394862 0.993519 Cu\n0.993602 0.105076 0.105076 Cu\n0.506395 0.105092 0.394908 Cu\n0.506395 0.394908 0.105092 Cu\n0.993604 0.394919 0.394919 Cu\n0.895130 0.493546 0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 Cu\n0.364592 0.956063 0.543934 Cu\n0.364592 0.543934 0.956063 Cu\n0.135409 0.543936 0.543936 Cu\n0.640424 0.640366 0.859634 Sn\n0.640424 0.859634 0.640366 Sn\n0.859577 0.640366 0.640366 Sn\n0.859577 0.859634 0.859634 Sn\n0.359486 0.359596 0.140404 Sn\n0.359486 0.140404 0.359596 Sn\n0.140515 0.359596 0.359596 Sn\n0.140515 0.140404 0.140404 Sn\n0.499906 0.499981 0.000019 Sn\n0.499906 0.000019 0.499981 Sn\n0.000095 0.499981 0.499981 Sn\n0.000095 0.000019 0.000019 Sn\n0.536488 0.740788 0.963418 Sn\n0.536488 0.759212 0.536582 Sn\n0.963512 0.740789 0.536583 Sn\n0.963512 0.759211 0.963418 Sn\n0.536488 0.536582 0.759212 Sn\n0.536488 0.963418 0.740788 Sn\n0.963512 0.536583 0.740789 Sn\n0.963512 0.963418 0.759211 Sn\n0.759546 0.536535 0.536535 Sn\n0.740453 0.536534 0.963464 Sn\n0.740453 0.963464 0.536534 Sn\n0.759549 0.963466 0.963466 Sn\n0.463241 0.258932 0.036652 Sn\n0.463242 0.241067 0.463346 Sn\n0.036759 0.258933 0.463346 Sn\n0.036759 0.241067 0.036654 Sn\n0.463242 0.463346 0.241067 Sn\n0.463241 0.036652 0.258932 Sn\n0.036759 0.463346 0.258933 Sn\n0.036759 0.036654 0.241067 Sn\n0.241097 0.463229 0.463229 Sn\n0.258903 0.463229 0.036772 Sn\n0.258903 0.036772 0.463229 Sn\n0.241094 0.036768 0.036768 Sn\n0.572688 0.129037 0.697993 Sn\n0.572689 0.370963 0.802007 Sn\n0.927312 0.129037 0.802008 Sn\n0.927312 0.370963 0.697993 Sn\n0.572689 0.802007 0.370963 Sn\n0.572688 0.697993 0.129037 Sn\n0.927312 0.802008 0.129037 Sn\n0.927312 0.697993 0.370963 Sn\n0.697762 0.572786 0.129081 Sn\n0.802238 0.572786 0.370919 Sn\n0.802238 0.927214 0.129081 Sn\n0.697763 0.927214 0.370919 Sn\n0.370918 0.572867 0.802009 Sn\n0.129082 0.572868 0.697991 Sn\n0.129083 0.927133 0.802009 Sn\n0.370918 0.927133 0.697991 Sn\n0.129082 0.697991 0.572868 Sn\n0.370918 0.802009 0.572867 Sn\n0.129083 0.802009 0.927133 Sn\n0.370918 0.697991 0.927133 Sn\n0.802238 0.370919 0.572786 Sn\n0.697762 0.129081 0.572786 Sn\n0.802238 0.129081 0.927214 Sn\n0.697763 0.370919 0.927214 Sn\n0.427142 0.871051 0.302300 Sn\n0.427142 0.628950 0.197700 Sn\n0.072859 0.871051 0.197700 Sn\n0.072859 0.628950 0.302300 Sn\n0.427142 0.197700 0.628950 Sn\n0.427142 0.302300 0.871051 Sn\n0.072859 0.197700 0.871051 Sn\n0.072859 0.302300 0.628950 Sn\n0.301990 0.427233 0.871047 Sn\n0.198010 0.427233 0.628953 Sn\n0.198011 0.072767 0.871047 Sn\n0.301990 0.072767 0.628953 Sn\n0.628870 0.427249 0.197742 Sn\n0.871130 0.427248 0.302258 Sn\n0.871130 0.072752 0.197742 Sn\n0.628870 0.072752 0.302259 Sn\n0.871130 0.302258 0.427248 Sn\n0.628870 0.197742 0.427249 Sn\n0.871130 0.197742 0.072752 Sn\n0.628870 0.302259 0.072752 Sn\n0.198010 0.628953 0.427233 Sn\n0.301990 0.871047 0.427233 Sn\n0.198011 0.871047 0.072767 Sn\n0.301990 0.628953 0.072767 Sn\n",
"nsites": 180,
"nelements": 3,
"elements": [
"K",
"Cu",
"Sn"
],
"chemical_system": "Cu-K-Sn",
"density": 4.390583838110194,
"density_atomic": 0.031944875596535506,
"volume": 5634.706557427365,
"volume_molar": 18.851664461179226,
"formula_full": "K48 Cu48 Sn84",
"formula_reduced": "K4Cu4Sn7",
"formula_anonymous": "A4B4C7",
"energy": -623.42379095,
"energy_per_atom": -3.4634655052777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -623.42379095,
"band_gap": 0.7216,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.985000Z",
"spacegroup": 111
},
{
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{
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{
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"created_at": "2022-09-04T14:47:39.613329Z",
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"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7365340894809285,
"density_atomic": 0.05221490168816077,
"volume": 5515.666805618083,
"volume_molar": 11.533375655795712,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.33074462,
"energy_per_atom": -8.362259529930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.42674462,
"band_gap": 5.7794,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.041000Z",
"spacegroup": 62
}
]
}