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{
"id": "mp-1217235",
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"structure_string": "Ti8 Fe2 Bi6 O28\n1.0\n-5.107188 -0.042993 5.107187\n-5.150212 0.000002 -5.150211\n-0.042991 -10.257418 0.042995\nTi Fe Bi O\n8 2 6 28\ndirect\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.750000 Ti\n0.999999 0.499999 0.499999 Ti\n0.500001 0.000001 0.000001 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.999999 0.000001 0.499999 Ti\n0.500000 0.499999 0.000001 Ti\n0.250000 0.749998 0.750003 Fe\n0.750000 0.250003 0.250000 Fe\n0.000000 0.499999 0.000000 Bi\n0.500000 0.000001 0.500000 Bi\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.000000 0.000001 0.000000 Bi\n0.500000 0.499999 0.500000 Bi\n0.965995 0.250000 0.141997 O\n0.465994 0.750000 0.641997 O\n0.034006 0.750000 0.858003 O\n0.534005 0.250000 0.358003 O\n0.796074 0.047372 0.625648 O\n0.296074 0.547372 0.125649 O\n0.796074 0.452627 0.625648 O\n0.296074 0.952628 0.125649 O\n0.998705 0.250000 0.828277 O\n0.498706 0.750000 0.328276 O\n0.203926 0.952628 0.374351 O\n0.703926 0.452627 0.874352 O\n0.203926 0.547372 0.374351 O\n0.703926 0.047372 0.874352 O\n0.001294 0.750000 0.171724 O\n0.501295 0.250000 0.671723 O\n0.199021 0.450802 0.625886 O\n0.699021 0.950802 0.125887 O\n0.199020 0.049198 0.625886 O\n0.699021 0.549198 0.125887 O\n0.998221 0.250000 0.425090 O\n0.498221 0.750000 0.925091 O\n0.800979 0.549198 0.374113 O\n0.300980 0.049198 0.874114 O\n0.800979 0.950802 0.374113 O\n0.300979 0.450802 0.874114 O\n0.001779 0.750000 0.574909 O\n0.501779 0.250000 0.074910 O\n",
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{
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"structure_string": "Na4 Ca4 Ga4 Si8 O28\n1.0\n10.238093 0.000000 0.000000\n0.000000 7.785887 0.000000\n0.000000 0.000000 7.794183\nNa Ca Ga Si O\n4 4 4 8 28\ndirect\n0.244892 0.669315 0.836017 Na\n0.255108 0.830685 0.336017 Na\n0.744892 0.330685 0.163983 Na\n0.755108 0.169315 0.663983 Na\n0.241251 0.348494 0.160277 Ca\n0.258749 0.151506 0.660277 Ca\n0.741251 0.651506 0.839723 Ca\n0.758749 0.848494 0.339723 Ca\n0.000455 0.003478 0.999662 Ga\n0.999545 0.503478 0.500338 Ga\n0.500455 0.996522 0.000338 Ga\n0.499545 0.496522 0.499662 Ga\n0.024615 0.136680 0.358818 Si\n0.026790 0.854096 0.642103 Si\n0.475385 0.363320 0.858818 Si\n0.473210 0.645904 0.142103 Si\n0.526790 0.145904 0.357897 Si\n0.524615 0.863320 0.641182 Si\n0.973210 0.354096 0.857897 Si\n0.975385 0.636680 0.141182 Si\n0.086223 0.000855 0.503751 O\n0.099278 0.917498 0.821048 O\n0.097174 0.320479 0.413895 O\n0.101876 0.091164 0.177021 O\n0.102697 0.676103 0.586530 O\n0.130331 0.339592 0.858160 O\n0.130696 0.626425 0.149172 O\n0.369669 0.160408 0.358160 O\n0.369304 0.873575 0.649172 O\n0.402826 0.179521 0.913895 O\n0.398124 0.408836 0.677021 O\n0.400722 0.582502 0.321048 O\n0.397303 0.823897 0.086530 O\n0.413777 0.499145 0.003751 O\n0.586223 0.999145 0.496249 O\n0.599278 0.082502 0.178952 O\n0.602697 0.323897 0.413470 O\n0.601876 0.908836 0.822979 O\n0.597174 0.679521 0.586105 O\n0.630696 0.373575 0.850828 O\n0.630331 0.660408 0.141840 O\n0.869304 0.126425 0.350828 O\n0.869669 0.839592 0.641840 O\n0.897303 0.176103 0.913470 O\n0.900722 0.417498 0.678952 O\n0.898124 0.591164 0.322979 O\n0.902826 0.820479 0.086105 O\n0.913777 0.500855 0.996249 O\n",
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"formula_full": "Na4 Ca4 Ga4 Si8 O28",
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},
{
"id": "mp-1198781",
"created_at": "2022-09-04T14:46:33.814246Z",
"structure_string": "Ca8 As8 O40\n1.0\n6.561312 0.000000 0.000000\n0.000000 8.629428 0.000000\n0.000000 0.000000 15.325726\nCa As O\n8 8 40\ndirect\n0.361385 0.191338 0.463568 Ca\n0.138615 0.308662 0.963568 Ca\n0.861385 0.308662 0.536432 Ca\n0.638615 0.191338 0.036432 Ca\n0.638615 0.808662 0.536432 Ca\n0.861385 0.691338 0.036432 Ca\n0.138615 0.691338 0.463568 Ca\n0.361385 0.808662 0.963568 Ca\n0.865714 0.049905 0.387528 As\n0.634286 0.450095 0.887528 As\n0.365714 0.450095 0.612472 As\n0.134286 0.049905 0.112472 As\n0.134286 0.950095 0.612472 As\n0.365714 0.549905 0.112472 As\n0.634286 0.549905 0.387528 As\n0.865714 0.950095 0.887528 As\n0.737235 0.096307 0.286033 O\n0.762765 0.403693 0.786033 O\n0.237235 0.403693 0.713967 O\n0.262765 0.096307 0.213967 O\n0.262765 0.903693 0.713967 O\n0.237235 0.596307 0.213967 O\n0.762765 0.596307 0.286033 O\n0.737235 0.903693 0.786033 O\n0.030409 0.198887 0.407011 O\n0.469591 0.301113 0.907011 O\n0.530409 0.301113 0.592989 O\n0.969591 0.198887 0.092989 O\n0.969591 0.801113 0.592989 O\n0.530409 0.698887 0.092989 O\n0.469591 0.698887 0.407011 O\n0.030409 0.801113 0.907011 O\n0.961700 0.869584 0.385013 O\n0.538300 0.630416 0.885013 O\n0.461700 0.630416 0.614987 O\n0.038300 0.869584 0.114987 O\n0.038300 0.130416 0.614987 O\n0.461700 0.369584 0.114987 O\n0.538300 0.369584 0.385013 O\n0.961700 0.130416 0.885013 O\n0.683995 0.062893 0.468924 O\n0.816005 0.437107 0.968924 O\n0.183995 0.437107 0.531076 O\n0.316005 0.062893 0.031076 O\n0.316005 0.937107 0.531076 O\n0.183995 0.562893 0.031076 O\n0.816005 0.562893 0.468924 O\n0.683995 0.937107 0.968924 O\n0.544014 0.970023 0.286094 O\n0.955986 0.529977 0.786094 O\n0.044014 0.529977 0.713906 O\n0.455986 0.970023 0.213906 O\n0.455986 0.029977 0.713906 O\n0.044014 0.470023 0.213906 O\n0.955986 0.470023 0.286094 O\n0.544014 0.029977 0.786094 O\n",
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"spacegroup": 60
},
{
"id": "mp-1217521",
"created_at": "2022-09-04T14:42:06.062522Z",
"structure_string": "V6 Bi12 O33\n1.0\n-0.008150 -5.815249 0.078102\n-0.081998 2.804731 7.586128\n-17.041897 -0.090395 0.195178\nV Bi O\n6 12 33\ndirect\n0.667755 0.998179 0.064472 V\n0.329109 0.000046 0.933016 V\n0.308237 0.992319 0.234258 V\n0.698909 0.014863 0.763545 V\n0.877050 0.025649 0.431210 V\n0.197004 0.030831 0.564081 V\n0.639188 0.686434 0.246980 Bi\n0.019141 0.646604 0.756183 Bi\n0.396078 0.352560 0.088273 Bi\n0.960163 0.331027 0.924554 Bi\n0.980796 0.361733 0.252535 Bi\n0.349719 0.319695 0.755379 Bi\n0.121727 0.683475 0.408995 Bi\n0.535445 0.663062 0.587973 Bi\n0.491626 0.375992 0.423685 Bi\n0.853560 0.337914 0.588714 Bi\n0.032888 0.665064 0.079812 Bi\n0.598286 0.647095 0.916772 Bi\n0.339155 0.991436 0.044396 O\n0.657126 0.007157 0.952402 O\n0.279881 0.518444 0.329992 O\n0.209647 0.485022 0.671847 O\n0.800642 0.209147 0.409605 O\n0.454779 0.233558 0.549234 O\n0.716179 0.800660 0.070854 O\n0.085058 0.810292 0.923957 O\n0.566055 0.000280 0.174118 O\n0.438721 0.007319 0.821828 O\n0.364369 0.916926 0.323238 O\n0.651622 0.090777 0.673394 O\n0.275133 0.198210 0.237474 O\n0.954334 0.177163 0.800591 O\n0.784189 0.851602 0.369519 O\n0.140590 0.054993 0.659353 O\n0.747016 0.478666 0.837399 O\n0.733787 0.494004 0.165414 O\n0.298045 0.528310 0.493296 O\n0.817965 0.537936 0.324526 O\n0.726395 0.493660 0.671376 O\n0.043468 0.834430 0.200661 O\n0.724392 0.805415 0.763509 O\n0.786348 0.548910 0.505037 O\n0.730253 0.481737 0.001742 O\n0.266038 0.515322 0.000428 O\n0.919156 0.184532 0.069788 O\n0.274212 0.195319 0.925529 O\n0.241717 0.521561 0.163616 O\n0.258074 0.508259 0.836637 O\n0.192486 0.088221 0.436168 O\n0.847315 0.959080 0.534284 O\n0.278172 0.847112 0.555350 O\n",
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{
"id": "mp-1047766",
"created_at": "2022-09-04T14:39:20.301958Z",
"structure_string": "Zn6 Cu6 Bi12 O42\n1.0\n8.332755 0.000000 0.000000\n0.000000 10.410169 -0.893709\n0.000000 -0.540531 11.666240\nZn Cu Bi O\n6 6 12 42\ndirect\n0.460955 0.134958 0.585062 Zn\n0.956414 0.500000 0.750000 Zn\n0.460955 0.865042 0.914938 Zn\n0.043586 0.500000 0.250000 Zn\n0.539045 0.865042 0.414938 Zn\n0.539045 0.134958 0.085062 Zn\n0.907255 0.791660 0.423488 Cu\n0.092745 0.208340 0.576512 Cu\n0.408893 0.500000 0.250000 Cu\n0.907255 0.208340 0.076512 Cu\n0.591107 0.500000 0.750000 Cu\n0.092745 0.791660 0.923488 Cu\n0.211824 0.192454 0.301349 Bi\n0.748472 0.168901 0.364267 Bi\n0.251528 0.168901 0.864267 Bi\n0.788176 0.192454 0.801349 Bi\n0.277856 0.516928 0.976212 Bi\n0.748472 0.831099 0.135733 Bi\n0.722144 0.516928 0.476212 Bi\n0.251528 0.831099 0.635733 Bi\n0.277856 0.483072 0.523788 Bi\n0.722144 0.483072 0.023788 Bi\n0.788176 0.807546 0.698651 Bi\n0.211824 0.807546 0.198651 Bi\n0.722753 0.239216 0.989291 O\n0.766412 0.853470 0.319672 O\n0.865669 0.000000 0.750000 O\n0.926420 0.526875 0.113933 O\n0.405785 0.942175 0.551949 O\n0.939531 0.277688 0.686244 O\n0.355467 0.322899 0.966446 O\n0.073580 0.526875 0.613933 O\n0.754114 0.434840 0.839711 O\n0.405785 0.057825 0.948051 O\n0.754114 0.565160 0.660289 O\n0.468825 0.561437 0.874550 O\n0.990085 0.829589 0.068263 O\n0.060469 0.277688 0.186244 O\n0.644533 0.677101 0.033554 O\n0.355467 0.677101 0.533554 O\n0.939531 0.722312 0.813756 O\n0.594215 0.057825 0.448051 O\n0.277247 0.239216 0.489291 O\n0.531175 0.438563 0.125450 O\n0.443956 0.803575 0.263775 O\n0.245886 0.565160 0.160289 O\n0.009915 0.829589 0.568263 O\n0.245886 0.434840 0.339711 O\n0.926420 0.473125 0.386067 O\n0.531175 0.561437 0.374550 O\n0.073580 0.473125 0.886067 O\n0.556044 0.803575 0.763775 O\n0.556044 0.196425 0.736225 O\n0.009915 0.170411 0.931737 O\n0.060469 0.722312 0.313756 O\n0.722753 0.760784 0.510709 O\n0.134331 0.000000 0.250000 O\n0.233588 0.853470 0.819672 O\n0.594215 0.942175 0.051949 O\n0.990085 0.170411 0.431737 O\n0.277247 0.760784 0.010709 O\n0.766412 0.146530 0.180328 O\n0.468825 0.438563 0.625450 O\n0.644533 0.322899 0.466446 O\n0.233588 0.146530 0.680328 O\n0.443956 0.196425 0.236225 O\n",
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"formula_full": "Zn6 Cu6 Bi12 O42",
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},
{
"id": "mp-1200093",
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"structure_string": "Cs8 P4 H12 Se4 O32\n1.0\n12.483018 0.000000 0.000000\n0.000000 8.031399 0.000000\n-0.148019 0.000000 10.363862\nCs P H Se O\n8 4 12 4 32\ndirect\n0.553990 0.164922 0.835009 Cs\n0.446010 0.664922 0.664991 Cs\n0.446010 0.835078 0.164991 Cs\n0.553990 0.335078 0.335009 Cs\n0.061562 0.161642 0.325371 Cs\n0.938438 0.661642 0.174629 Cs\n0.938438 0.838358 0.674629 Cs\n0.061562 0.338358 0.825371 Cs\n0.325240 0.167871 0.574078 P\n0.674760 0.667871 0.925922 P\n0.674760 0.832129 0.425922 P\n0.325240 0.332129 0.074078 P\n0.202417 0.376835 0.570015 H\n0.797583 0.876835 0.929985 H\n0.797583 0.623165 0.429985 H\n0.202417 0.123165 0.070015 H\n0.742431 0.994845 0.265802 H\n0.257569 0.494845 0.234198 H\n0.257569 0.005155 0.734198 H\n0.742431 0.505155 0.765802 H\n0.310652 0.949725 0.437693 H\n0.689348 0.449725 0.062307 H\n0.689348 0.050275 0.562307 H\n0.310652 0.550275 0.937693 H\n0.823603 0.166306 0.067925 Se\n0.176397 0.666306 0.432075 Se\n0.176397 0.833694 0.932075 Se\n0.823603 0.333694 0.567925 Se\n0.414719 0.291041 0.588109 O\n0.585281 0.791041 0.911891 O\n0.585281 0.708959 0.411891 O\n0.414719 0.208959 0.088109 O\n0.327491 0.029466 0.682091 O\n0.672509 0.529466 0.817909 O\n0.672509 0.970534 0.317909 O\n0.327491 0.470534 0.182091 O\n0.332970 0.073392 0.440089 O\n0.667030 0.573392 0.059911 O\n0.667030 0.926608 0.559911 O\n0.332970 0.426608 0.940089 O\n0.209495 0.247981 0.579007 O\n0.790505 0.747981 0.920993 O\n0.790505 0.752019 0.420993 O\n0.209495 0.252019 0.079007 O\n0.923124 0.303062 0.072471 O\n0.076876 0.803062 0.427529 O\n0.076876 0.696938 0.927529 O\n0.923124 0.196938 0.572471 O\n0.704157 0.261310 0.082622 O\n0.295843 0.761310 0.417378 O\n0.295843 0.738690 0.917378 O\n0.704157 0.238690 0.582622 O\n0.840019 0.029064 0.190546 O\n0.159981 0.529064 0.309454 O\n0.159981 0.970936 0.809454 O\n0.840019 0.470936 0.690546 O\n0.823947 0.060328 0.927516 O\n0.176053 0.560328 0.572484 O\n0.176053 0.939672 0.072484 O\n0.823947 0.439672 0.427516 O\n",
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"id": "mp-766589",
"created_at": "2022-09-04T14:47:55.780524Z",
"structure_string": "Li10 Co16 O32\n1.0\n1.402509 0.801847 9.852151\n5.654500 0.004633 -0.006812\n0.008051 9.761595 -0.014169\nLi Co O\n10 16 32\ndirect\n0.742846 0.060531 0.531700 Li\n0.745193 0.055563 0.005863 Li\n0.254521 0.187108 0.732570 Li\n0.254030 0.414530 0.993283 Li\n0.749799 0.309742 0.273385 Li\n0.744141 0.571087 0.004094 Li\n0.249599 0.685758 0.228764 Li\n0.255541 0.686041 0.732538 Li\n0.747776 0.565508 0.534368 Li\n0.258502 0.953600 0.463786 Li\n0.007107 0.998154 0.000415 Co\n0.000884 0.003078 0.497590 Co\n0.006351 0.249749 0.249983 Co\n0.501293 0.124127 0.873602 Co\n0.499946 0.124622 0.375763 Co\n0.995058 0.253297 0.751539 Co\n0.498948 0.374508 0.126642 Co\n0.007147 0.498472 0.498505 Co\n0.999486 0.501797 0.999088 Co\n0.497542 0.375393 0.624234 Co\n0.992675 0.751907 0.249400 Co\n0.992067 0.749867 0.751493 Co\n0.499725 0.624841 0.874173 Co\n0.502952 0.624021 0.375994 Co\n0.497173 0.875364 0.126561 Co\n0.501051 0.874348 0.624654 Co\n0.897087 0.032811 0.344898 O\n0.601530 0.101088 0.198109 O\n0.396451 0.142847 0.550886 O\n0.103931 0.216802 0.410837 O\n0.401756 0.150483 0.050043 O\n0.103090 0.228172 0.908501 O\n0.598442 0.099410 0.697063 O\n0.900744 0.023268 0.845725 O\n0.102722 0.482939 0.156059 O\n0.606531 0.346346 0.450598 O\n0.402496 0.402655 0.297923 O\n0.099943 0.480523 0.665584 O\n0.899468 0.274654 0.588282 O\n0.392998 0.400990 0.801423 O\n0.602599 0.349897 0.953677 O\n0.897440 0.273485 0.090436 O\n0.396668 0.646996 0.052880 O\n0.101543 0.721739 0.904194 O\n0.102247 0.734713 0.404750 O\n0.597838 0.601290 0.698043 O\n0.896374 0.527320 0.842662 O\n0.602370 0.597250 0.196865 O\n0.900249 0.517804 0.344148 O\n0.397587 0.657871 0.550420 O\n0.098169 0.970946 0.157163 O\n0.895985 0.780015 0.083991 O\n0.398962 0.894868 0.300485 O\n0.102395 0.973403 0.659828 O\n0.600733 0.848974 0.954785 O\n0.604175 0.850418 0.454503 O\n0.898866 0.776536 0.588249 O\n0.397258 0.900472 0.797003 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.653228443938909,
"density_atomic": 0.10662439387318853,
"volume": 543.9655776048872,
"volume_molar": 5.6479953050540255,
"formula_full": "Li10 Co16 O32",
"formula_reduced": "Li5(CoO2)8",
"formula_anonymous": "A5B8C16",
"energy": -380.94298407,
"energy_per_atom": -6.567982483965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.75098407,
"band_gap": 0.431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9982475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.617000Z",
"spacegroup": 1
}
]
}