HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11510",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11508",
"results": [
{
"id": "mp-1223684",
"created_at": "2022-09-04T14:41:49.931758Z",
"structure_string": "K2 Na2 Mg6 Zn4 Si24 O60\n1.0\n5.147719 8.915392 0.000000\n-5.147719 8.915392 0.000000\n0.000000 0.001197 14.440181\nK Na Mg Zn Si O\n2 2 6 4 24 60\ndirect\n0.000118 0.999882 0.500000 K\n0.000031 0.999969 0.000000 K\n0.333401 0.333280 0.250008 Na\n0.666720 0.666599 0.749992 Na\n0.333281 0.333667 0.503809 Mg\n0.333340 0.333311 0.996437 Mg\n0.666689 0.666660 0.003563 Mg\n0.666333 0.666719 0.496191 Mg\n0.500459 0.000038 0.500013 Mg\n0.999962 0.499541 0.499987 Mg\n0.500222 0.499778 0.500000 Zn\n0.499681 0.999996 0.000006 Zn\n0.000004 0.500319 0.999994 Zn\n0.500289 0.499711 0.000000 Zn\n0.352328 0.885446 0.359826 Si\n0.885366 0.762167 0.359860 Si\n0.762410 0.351407 0.359737 Si\n0.351480 0.886275 0.140288 Si\n0.886288 0.762275 0.140291 Si\n0.762230 0.351496 0.140286 Si\n0.237725 0.113712 0.859709 Si\n0.648504 0.237770 0.859714 Si\n0.113725 0.648520 0.859712 Si\n0.237833 0.114634 0.640140 Si\n0.648593 0.237590 0.640263 Si\n0.114554 0.647672 0.640174 Si\n0.650084 0.113190 0.139409 Si\n0.113234 0.236654 0.139381 Si\n0.236717 0.650059 0.139438 Si\n0.649438 0.113876 0.360547 Si\n0.114035 0.236600 0.360568 Si\n0.236408 0.650164 0.360544 Si\n0.763400 0.885965 0.639432 Si\n0.349836 0.763592 0.639456 Si\n0.886124 0.350562 0.639453 Si\n0.763346 0.886766 0.860619 Si\n0.349941 0.763283 0.860562 Si\n0.886810 0.349916 0.860591 Si\n0.274514 0.783305 0.383297 O\n0.782235 0.942046 0.383637 O\n0.942181 0.275716 0.383671 O\n0.274932 0.783141 0.116576 O\n0.783162 0.941953 0.116536 O\n0.941905 0.274937 0.116602 O\n0.058047 0.216838 0.883464 O\n0.725063 0.058095 0.883398 O\n0.216859 0.725068 0.883424 O\n0.057954 0.217765 0.616363 O\n0.724284 0.057819 0.616329 O\n0.216695 0.725486 0.616703 O\n0.726063 0.216180 0.116246 O\n0.216163 0.057741 0.116190 O\n0.057809 0.726027 0.116234 O\n0.726348 0.216048 0.383665 O\n0.217002 0.057742 0.383905 O\n0.057567 0.725297 0.383922 O\n0.942258 0.782998 0.616095 O\n0.274703 0.942433 0.616078 O\n0.783952 0.273652 0.616335 O\n0.942259 0.783837 0.883810 O\n0.273973 0.942191 0.883766 O\n0.783820 0.273937 0.883754 O\n0.494729 0.845580 0.423532 O\n0.845413 0.659710 0.423581 O\n0.660395 0.495436 0.423120 O\n0.495631 0.844129 0.076856 O\n0.844162 0.660202 0.076868 O\n0.660196 0.495644 0.076907 O\n0.339798 0.155838 0.923132 O\n0.504356 0.339804 0.923093 O\n0.155871 0.504369 0.923144 O\n0.340290 0.154587 0.576419 O\n0.504564 0.339605 0.576880 O\n0.154420 0.505271 0.576468 O\n0.501407 0.157744 0.079831 O\n0.157739 0.340852 0.079846 O\n0.340891 0.501375 0.079897 O\n0.502262 0.156231 0.420473 O\n0.156185 0.341571 0.420437 O\n0.340753 0.501462 0.420117 O\n0.658429 0.843815 0.579563 O\n0.498538 0.659247 0.579883 O\n0.843769 0.497738 0.579527 O\n0.659148 0.842261 0.920154 O\n0.498625 0.659109 0.920103 O\n0.842256 0.498593 0.920169 O\n0.392509 0.871900 0.249900 O\n0.871879 0.735736 0.249909 O\n0.735603 0.392384 0.249931 O\n0.264264 0.128121 0.750091 O\n0.607616 0.264397 0.750069 O\n0.128100 0.607491 0.750100 O\n0.601069 0.135370 0.249878 O\n0.135321 0.263480 0.249904 O\n0.263582 0.601214 0.249978 O\n0.736520 0.864679 0.750096 O\n0.398786 0.736418 0.750022 O\n0.864630 0.398931 0.750122 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"K",
"Na",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "K-Mg-Na-O-Si-Zn",
"density": 2.713195520836915,
"density_atomic": 0.07393807983629604,
"volume": 1325.4333926033607,
"volume_molar": 8.14484332475692,
"formula_full": "K2 Na2 Mg6 Zn4 Si24 O60",
"formula_reduced": "KNaMg3Zn2(Si2O5)6",
"formula_anonymous": "ABC2D3E12F30",
"energy": -748.82120683,
"energy_per_atom": -7.641032722755103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -707.60120683,
"band_gap": 4.285,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.568000Z",
"spacegroup": 5
},
{
"id": "mp-863364",
"created_at": "2022-09-04T14:41:57.963326Z",
"structure_string": "Li14 Sn9 P16 O56\n1.0\n11.471616 0.413230 -0.536041\n-2.690450 9.898852 -0.071854\n-5.753199 3.311766 11.758898\nLi Sn P O\n14 9 16 56\ndirect\n0.022939 0.171916 0.875053 Li\n0.206074 0.937058 0.635432 Li\n0.382806 0.044062 0.912080 Li\n0.207895 0.432638 0.134585 Li\n0.378533 0.543960 0.412524 Li\n0.465503 0.347697 0.825902 Li\n0.458630 0.848347 0.322984 Li\n0.541370 0.151653 0.677016 Li\n0.534497 0.652303 0.174098 Li\n0.621467 0.456040 0.587476 Li\n0.792105 0.567362 0.865415 Li\n0.617194 0.955938 0.087920 Li\n0.793926 0.062942 0.364568 Li\n0.977061 0.828084 0.124947 Li\n0.187169 0.691043 0.898762 Sn\n0.000000 0.500000 0.500000 Sn\n0.283766 0.576606 0.724594 Sn\n0.196177 0.175959 0.402207 Sn\n0.755557 0.945515 0.800802 Sn\n0.244443 0.054485 0.199198 Sn\n0.803823 0.824041 0.597793 Sn\n0.716234 0.423394 0.275406 Sn\n0.812831 0.308957 0.101238 Sn\n0.081169 0.995948 0.776215 P\n0.308090 0.341480 0.988120 P\n0.078020 0.477219 0.271969 P\n0.485362 0.857235 0.856886 P\n0.225354 0.226079 0.665682 P\n0.298643 0.832073 0.487879 P\n0.210038 0.724891 0.164714 P\n0.522275 0.651843 0.642405 P\n0.477725 0.348157 0.357595 P\n0.789962 0.275109 0.835286 P\n0.701357 0.167927 0.512121 P\n0.774646 0.773921 0.334318 P\n0.514638 0.142765 0.143114 P\n0.921980 0.522781 0.728031 P\n0.691910 0.658520 0.011880 P\n0.918831 0.004052 0.223785 P\n0.957335 0.598204 0.821817 O\n0.208833 0.938970 0.877362 O\n0.032717 0.536839 0.691085 O\n0.115345 0.157787 0.717082 O\n0.345237 0.823251 0.772526 O\n0.489416 0.878390 0.965034 O\n0.202216 0.702308 0.491523 O\n0.264708 0.948252 0.516586 O\n0.356407 0.400068 0.889590 O\n0.199280 0.379964 0.617238 O\n0.095904 0.644308 0.211224 O\n0.967079 0.086791 0.314553 O\n0.194566 0.148648 0.574836 O\n0.328287 0.888971 0.379261 O\n0.209315 0.436178 0.372744 O\n0.166825 0.873168 0.118607 O\n0.558991 0.978591 0.796340 O\n0.561096 0.719003 0.896145 O\n0.361743 0.196612 0.764111 O\n0.020396 0.991022 0.185532 O\n0.188997 0.657271 0.070803 O\n0.441552 0.788152 0.597454 O\n0.456008 0.531842 0.712838 O\n0.345476 0.700079 0.263433 O\n0.725785 0.543528 0.982670 O\n0.798726 0.778437 0.028923 O\n0.337971 0.310289 0.277726 O\n0.488899 0.380020 0.464231 O\n0.511101 0.619980 0.535769 O\n0.662029 0.689711 0.722274 O\n0.201274 0.221563 0.971077 O\n0.274215 0.456472 0.017330 O\n0.654524 0.299921 0.736567 O\n0.543992 0.468158 0.287162 O\n0.558448 0.211848 0.402546 O\n0.811003 0.342729 0.929197 O\n0.979604 0.008978 0.814468 O\n0.638257 0.803388 0.235889 O\n0.438904 0.280997 0.103855 O\n0.441009 0.021409 0.203660 O\n0.833175 0.126832 0.881393 O\n0.790685 0.563822 0.627256 O\n0.671713 0.111029 0.620739 O\n0.805434 0.851352 0.425164 O\n0.032921 0.913209 0.685447 O\n0.904096 0.355692 0.788776 O\n0.800720 0.620036 0.382762 O\n0.643593 0.599932 0.110410 O\n0.735292 0.051748 0.483414 O\n0.797784 0.297692 0.508477 O\n0.510584 0.121610 0.034966 O\n0.654763 0.176749 0.227474 O\n0.884655 0.842213 0.282918 O\n0.967283 0.463161 0.308915 O\n0.791167 0.061030 0.122638 O\n0.042665 0.401796 0.178183 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.203423149299154,
"density_atomic": 0.07167031385598079,
"volume": 1325.5139386008477,
"volume_molar": 8.402559492206633,
"formula_full": "Li14 Sn9 P16 O56",
"formula_reduced": "Li14Sn9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -662.07797103,
"energy_per_atom": -6.969241800315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.60597103,
"band_gap": 2.9765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.520000Z",
"spacegroup": 2
},
{
"id": "mp-1338274",
"created_at": "2022-09-04T14:39:31.023296Z",
"structure_string": "Li14 Sn9 P16 O56\n1.0\n10.258214 0.000000 0.000000\n-2.606184 11.192135 0.000000\n-2.016108 -5.930701 11.545151\nLi Sn P O\n14 9 16 56\ndirect\n0.171916 0.022939 0.124947 Li\n0.937058 0.206074 0.364568 Li\n0.044062 0.382806 0.087920 Li\n0.432638 0.207895 0.865415 Li\n0.543960 0.378533 0.587476 Li\n0.347697 0.465503 0.174098 Li\n0.848347 0.458630 0.677016 Li\n0.151653 0.541370 0.322984 Li\n0.652303 0.534497 0.825902 Li\n0.456040 0.621467 0.412524 Li\n0.567362 0.792105 0.134585 Li\n0.955938 0.617194 0.912080 Li\n0.062942 0.793926 0.635432 Li\n0.828084 0.977061 0.875053 Li\n0.691043 0.187169 0.101238 Sn\n0.500000 0.000000 0.500000 Sn\n0.576606 0.283766 0.275406 Sn\n0.175959 0.196177 0.597793 Sn\n0.945515 0.755557 0.199198 Sn\n0.054485 0.244443 0.800802 Sn\n0.824041 0.803823 0.402207 Sn\n0.423394 0.716234 0.724594 Sn\n0.308957 0.812831 0.898762 Sn\n0.995948 0.081169 0.223785 P\n0.341480 0.308090 0.011880 P\n0.477219 0.078020 0.728031 P\n0.857235 0.485362 0.143114 P\n0.226079 0.225354 0.334318 P\n0.832073 0.298643 0.512121 P\n0.724891 0.210038 0.835286 P\n0.651843 0.522275 0.357595 P\n0.348157 0.477725 0.642405 P\n0.275109 0.789962 0.164714 P\n0.167927 0.701357 0.487879 P\n0.773921 0.774646 0.665682 P\n0.142765 0.514638 0.856886 P\n0.522781 0.921980 0.271969 P\n0.658520 0.691910 0.988120 P\n0.004052 0.918831 0.776215 P\n0.598204 0.957335 0.178183 O\n0.938970 0.208833 0.122638 O\n0.536839 0.032717 0.308915 O\n0.157787 0.115345 0.282918 O\n0.823251 0.345237 0.227474 O\n0.878390 0.489416 0.034966 O\n0.702308 0.202216 0.508477 O\n0.948252 0.264708 0.483414 O\n0.400068 0.356407 0.110410 O\n0.379964 0.199280 0.382762 O\n0.644308 0.095904 0.788776 O\n0.086791 0.967079 0.685447 O\n0.148648 0.194566 0.425164 O\n0.888971 0.328287 0.620739 O\n0.436178 0.209315 0.627256 O\n0.873168 0.166825 0.881393 O\n0.978591 0.558991 0.203660 O\n0.719003 0.561096 0.103855 O\n0.196612 0.361743 0.235889 O\n0.991022 0.020396 0.814468 O\n0.657271 0.188997 0.929197 O\n0.788152 0.441552 0.402546 O\n0.531842 0.456008 0.287162 O\n0.700079 0.345476 0.736567 O\n0.543528 0.725785 0.017330 O\n0.778437 0.798726 0.971077 O\n0.310289 0.337971 0.722274 O\n0.380020 0.488898 0.535769 O\n0.619980 0.511102 0.464231 O\n0.689711 0.662029 0.277726 O\n0.221563 0.201274 0.028923 O\n0.456472 0.274215 0.982670 O\n0.299921 0.654524 0.263433 O\n0.468158 0.543992 0.712838 O\n0.211848 0.558448 0.597454 O\n0.342729 0.811003 0.070803 O\n0.008978 0.979604 0.185532 O\n0.803388 0.638257 0.764111 O\n0.280997 0.438904 0.896145 O\n0.021409 0.441009 0.796340 O\n0.126832 0.833175 0.118607 O\n0.563822 0.790685 0.372744 O\n0.111029 0.671713 0.379261 O\n0.851352 0.805434 0.574836 O\n0.913209 0.032921 0.314553 O\n0.355692 0.904096 0.211224 O\n0.620036 0.800720 0.617238 O\n0.599932 0.643593 0.889590 O\n0.051748 0.735292 0.516586 O\n0.297692 0.797784 0.491523 O\n0.121610 0.510584 0.965034 O\n0.176749 0.654763 0.772526 O\n0.842213 0.884655 0.717082 O\n0.463161 0.967283 0.691085 O\n0.061030 0.791167 0.877362 O\n0.401796 0.042665 0.821817 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.2034230513856294,
"density_atomic": 0.0716703116653576,
"volume": 1325.5139791155532,
"volume_molar": 8.402559749033221,
"formula_full": "Li14 Sn9 P16 O56",
"formula_reduced": "Li14Sn9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -398.19056366,
"energy_per_atom": -4.191479617473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.71856366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0906908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.588000Z",
"spacegroup": 2
},
{
"id": "mp-779589",
"created_at": "2022-09-04T14:45:30.858005Z",
"structure_string": "Na12 Sb20 O56\n1.0\n7.267470 0.000000 0.000000\n0.000000 7.589262 0.000000\n0.000000 0.000000 24.033403\nNa Sb O\n12 20 56\ndirect\n0.229333 0.867824 0.023802 Na\n0.579654 0.121299 0.132705 Na\n0.714373 0.548322 0.201360 Na\n0.214373 0.548322 0.298640 Na\n0.079654 0.121299 0.367295 Na\n0.729333 0.867824 0.476198 Na\n0.270667 0.867824 0.523802 Na\n0.920346 0.121299 0.632705 Na\n0.785627 0.548322 0.701360 Na\n0.285627 0.548322 0.798640 Na\n0.420346 0.121299 0.867295 Na\n0.770667 0.867824 0.976198 Na\n0.417780 0.483334 0.058593 Sb\n0.902504 0.483609 0.063177 Sb\n0.099411 0.215767 0.144049 Sb\n0.106505 0.750630 0.145013 Sb\n0.810375 0.983631 0.242518 Sb\n0.310375 0.983631 0.257482 Sb\n0.606505 0.750630 0.354987 Sb\n0.599411 0.215767 0.355951 Sb\n0.402504 0.483609 0.436823 Sb\n0.917780 0.483334 0.441407 Sb\n0.082220 0.483334 0.558593 Sb\n0.597496 0.483609 0.563177 Sb\n0.400589 0.215767 0.644049 Sb\n0.393495 0.750630 0.645013 Sb\n0.689625 0.983631 0.742518 Sb\n0.189625 0.983631 0.757482 Sb\n0.893495 0.750630 0.854987 Sb\n0.900589 0.215767 0.855951 Sb\n0.097496 0.483609 0.936823 Sb\n0.582220 0.483334 0.941407 Sb\n0.500000 0.661449 0.000000 O\n0.500000 0.311860 0.000000 O\n0.162222 0.488787 0.018067 O\n0.951250 0.232493 0.072518 O\n0.951642 0.736506 0.071255 O\n0.658950 0.474511 0.098872 O\n0.332747 0.685068 0.102002 O\n0.335134 0.294720 0.107840 O\n0.180208 0.983768 0.117702 O\n0.020513 0.486294 0.144803 O\n0.861242 0.165235 0.182226 O\n0.871199 0.804871 0.182791 O\n0.245352 0.754830 0.215158 O\n0.240999 0.202973 0.213298 O\n0.548005 0.980910 0.215807 O\n0.048005 0.980910 0.284193 O\n0.740999 0.202973 0.286702 O\n0.745352 0.754830 0.284842 O\n0.371199 0.804871 0.317209 O\n0.361242 0.165235 0.317774 O\n0.520513 0.486294 0.355197 O\n0.680208 0.983768 0.382298 O\n0.835134 0.294720 0.392160 O\n0.832747 0.685068 0.397998 O\n0.158950 0.474511 0.401128 O\n0.451642 0.736506 0.428745 O\n0.451250 0.232493 0.427482 O\n0.662222 0.488787 0.481933 O\n0.000000 0.661449 0.500000 O\n0.000000 0.311860 0.500000 O\n0.337778 0.488787 0.518067 O\n0.548750 0.232493 0.572518 O\n0.548358 0.736506 0.571255 O\n0.841050 0.474511 0.598872 O\n0.167253 0.685068 0.602002 O\n0.164866 0.294720 0.607840 O\n0.319792 0.983768 0.617702 O\n0.479487 0.486294 0.644803 O\n0.638758 0.165235 0.682226 O\n0.628801 0.804871 0.682791 O\n0.254648 0.754830 0.715158 O\n0.259001 0.202973 0.713298 O\n0.951995 0.980910 0.715807 O\n0.451995 0.980910 0.784193 O\n0.759001 0.202973 0.786702 O\n0.754648 0.754830 0.784842 O\n0.128801 0.804871 0.817209 O\n0.138758 0.165235 0.817774 O\n0.979487 0.486294 0.855197 O\n0.819792 0.983768 0.882298 O\n0.664866 0.294720 0.892160 O\n0.667253 0.685068 0.897998 O\n0.341050 0.474511 0.901128 O\n0.048358 0.736506 0.928745 O\n0.048750 0.232493 0.927482 O\n0.837778 0.488787 0.981933 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 4.518584731777654,
"density_atomic": 0.06638723938891826,
"volume": 1325.5559473480603,
"volume_molar": 9.071232386574055,
"formula_full": "Na12 Sb20 O56",
"formula_reduced": "Na3Sb5O14",
"formula_anonymous": "A3B5C14",
"energy": -544.15147101,
"energy_per_atom": -6.183539443295455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.67947101,
"band_gap": 1.1817000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.615000Z",
"spacegroup": 32
},
{
"id": "mp-1019608",
"created_at": "2022-09-04T14:45:53.119590Z",
"structure_string": "Cs24 B8 O24\n1.0\n10.615122 0.000000 0.000000\n0.000000 11.152451 0.000000\n0.000000 0.000000 11.197635\nCs B O\n24 8 24\ndirect\n0.249485 0.753357 0.255931 Cs\n0.249485 0.246643 0.744069 Cs\n0.750515 0.253357 0.244069 Cs\n0.750515 0.746643 0.755931 Cs\n0.750515 0.246643 0.744069 Cs\n0.750515 0.753357 0.255931 Cs\n0.249485 0.746643 0.755931 Cs\n0.249485 0.253357 0.244069 Cs\n0.500000 0.669454 0.483527 Cs\n0.500000 0.330546 0.516473 Cs\n0.500000 0.169454 0.016473 Cs\n0.500000 0.830546 0.983527 Cs\n0.000000 0.520435 0.169396 Cs\n0.000000 0.479565 0.830604 Cs\n0.000000 0.020435 0.330604 Cs\n0.000000 0.979565 0.669396 Cs\n0.315297 0.500000 0.000000 Cs\n0.684703 0.000000 0.500000 Cs\n0.684703 0.500000 0.000000 Cs\n0.315297 0.000000 0.500000 Cs\n0.184300 0.500000 0.500000 Cs\n0.815700 0.000000 0.000000 Cs\n0.815700 0.500000 0.500000 Cs\n0.184300 0.000000 0.000000 Cs\n0.000000 0.755996 0.466762 B\n0.000000 0.244004 0.533238 B\n0.000000 0.255996 0.033238 B\n0.000000 0.744004 0.966762 B\n0.500000 0.966065 0.244150 B\n0.500000 0.033935 0.755850 B\n0.500000 0.466065 0.255850 B\n0.500000 0.533935 0.744150 B\n0.115692 0.697419 0.008621 O\n0.115692 0.302581 0.991379 O\n0.884308 0.197419 0.491379 O\n0.884308 0.802581 0.508621 O\n0.884308 0.302581 0.991379 O\n0.884308 0.697419 0.008621 O\n0.115692 0.802581 0.508621 O\n0.115692 0.197419 0.491379 O\n0.000000 0.665419 0.380081 O\n0.000000 0.334581 0.619919 O\n0.000000 0.165419 0.119919 O\n0.000000 0.834581 0.880081 O\n0.500000 0.880784 0.335861 O\n0.500000 0.119216 0.664139 O\n0.500000 0.380784 0.164139 O\n0.500000 0.619216 0.835861 O\n0.384361 0.507321 0.303289 O\n0.384361 0.492679 0.696711 O\n0.615639 0.007321 0.196711 O\n0.615639 0.992679 0.803289 O\n0.615639 0.492679 0.696711 O\n0.615639 0.507321 0.303289 O\n0.384361 0.992679 0.803289 O\n0.384361 0.007321 0.196711 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 4.584931176103855,
"density_atomic": 0.04224413348735287,
"volume": 1325.6278535519114,
"volume_molar": 14.255567016904065,
"formula_full": "Cs24 B8 O24",
"formula_reduced": "Cs3BO3",
"formula_anonymous": "AB3C3",
"energy": -313.29764188,
"energy_per_atom": -5.594600747857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.80964188,
"band_gap": 2.3269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.721000Z",
"spacegroup": 55
},
{
"id": "mp-1199821",
"created_at": "2022-09-04T14:42:57.186694Z",
"structure_string": "P8 C8 S8 N24 O16\n1.0\n14.154236 0.000000 0.000000\n0.000000 9.711954 0.000000\n0.000000 8.191900 9.643369\nP C S N O\n8 8 8 24 16\ndirect\n0.521413 0.793320 0.360824 P\n0.978587 0.793320 0.860824 P\n0.478587 0.206680 0.639176 P\n0.021413 0.206680 0.139176 P\n0.085676 0.532484 0.856113 P\n0.414324 0.532484 0.356113 P\n0.914324 0.467516 0.143887 P\n0.585676 0.467516 0.643887 P\n0.684862 0.777902 0.106718 C\n0.815138 0.777902 0.606718 C\n0.315138 0.222098 0.893282 C\n0.184862 0.222098 0.393282 C\n0.480928 0.738521 0.767933 C\n0.019072 0.738521 0.267933 C\n0.519072 0.261479 0.232067 C\n0.980928 0.261479 0.732067 C\n0.907957 0.040929 0.154930 S\n0.592043 0.040929 0.654930 S\n0.092043 0.959071 0.845070 S\n0.407957 0.959071 0.345070 S\n0.591057 0.517019 0.783770 S\n0.908943 0.517019 0.283770 S\n0.408943 0.482981 0.216230 S\n0.091057 0.482981 0.716230 S\n0.171905 0.029268 0.510050 N\n0.328095 0.029268 0.010050 N\n0.828095 0.970732 0.489950 N\n0.671905 0.970732 0.989950 N\n0.694787 0.646845 0.228521 N\n0.805213 0.646845 0.728521 N\n0.305213 0.353155 0.771479 N\n0.194787 0.353155 0.271479 N\n0.674976 0.869888 0.960105 N\n0.825024 0.869888 0.460105 N\n0.325024 0.130112 0.039895 N\n0.174976 0.130112 0.539895 N\n0.483502 0.589899 0.774428 N\n0.016498 0.589899 0.274428 N\n0.516498 0.410101 0.225572 N\n0.983502 0.410101 0.725572 N\n0.438450 0.158250 0.277232 N\n0.061550 0.158250 0.777232 N\n0.561550 0.841750 0.722768 N\n0.938450 0.841750 0.222768 N\n0.097512 0.772416 0.303072 N\n0.402488 0.772416 0.803072 N\n0.902488 0.227584 0.696928 N\n0.597512 0.227584 0.196928 N\n0.614723 0.874939 0.306776 O\n0.885277 0.874939 0.806776 O\n0.385277 0.125061 0.693224 O\n0.114723 0.125061 0.193224 O\n0.181909 0.532105 0.898844 O\n0.318091 0.532105 0.398844 O\n0.818091 0.467895 0.101156 O\n0.681909 0.467895 0.601156 O\n0.012211 0.379319 0.974689 O\n0.487789 0.379319 0.474689 O\n0.987789 0.620681 0.025311 O\n0.512211 0.620681 0.525311 O\n0.524135 0.286522 0.708963 O\n0.975865 0.286522 0.208963 O\n0.475865 0.713478 0.291037 O\n0.024135 0.713478 0.791037 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"P",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-P-S",
"density": 1.4938353397865762,
"density_atomic": 0.04827898594104654,
"volume": 1325.6285059124975,
"volume_molar": 12.473627278239928,
"formula_full": "P8 C8 S8 N24 O16",
"formula_reduced": "PCSN3O2",
"formula_anonymous": "ABCD2E3",
"energy": -444.2050927,
"energy_per_atom": -6.9407045734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.5490927,
"band_gap": 0.7656000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9731256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.303000Z",
"spacegroup": 14
},
{
"id": "mp-1212667",
"created_at": "2022-09-04T14:41:50.775135Z",
"structure_string": "Ge38 Sb8 Br8\n1.0\n10.985736 0.000000 0.000000\n0.000000 10.985736 0.000000\n0.000000 0.000000 10.985736\nGe Sb Br\n38 8 8\ndirect\n0.323175 0.323175 0.323175 Ge\n0.676825 0.676825 0.323175 Ge\n0.676825 0.323175 0.676825 Ge\n0.823175 0.823175 0.823175 Ge\n0.323175 0.676825 0.676825 Ge\n0.176825 0.176825 0.823175 Ge\n0.823175 0.176825 0.176825 Ge\n0.176825 0.823175 0.176825 Ge\n0.990602 0.114481 0.315307 Ge\n0.009398 0.885519 0.315307 Ge\n0.009398 0.114481 0.684693 Ge\n0.315307 0.990602 0.114481 Ge\n0.614481 0.490602 0.815307 Ge\n0.990602 0.885519 0.684693 Ge\n0.315307 0.009398 0.885519 Ge\n0.385519 0.509398 0.815307 Ge\n0.684693 0.009398 0.114481 Ge\n0.614481 0.509398 0.184693 Ge\n0.684693 0.990602 0.885519 Ge\n0.385519 0.490602 0.184693 Ge\n0.114481 0.315307 0.990602 Ge\n0.490602 0.815307 0.614481 Ge\n0.114481 0.684693 0.009398 Ge\n0.509398 0.184693 0.614481 Ge\n0.885519 0.684693 0.990602 Ge\n0.490602 0.184693 0.385519 Ge\n0.885519 0.315307 0.009398 Ge\n0.509398 0.815307 0.385519 Ge\n0.815307 0.614481 0.490602 Ge\n0.815307 0.385519 0.509398 Ge\n0.184693 0.385519 0.490602 Ge\n0.184693 0.614481 0.509398 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184244 0.184244 0.184244 Sb\n0.815756 0.815756 0.184244 Sb\n0.815756 0.184244 0.815756 Sb\n0.684244 0.684244 0.684244 Sb\n0.184244 0.815756 0.815756 Sb\n0.315756 0.315756 0.684244 Sb\n0.684244 0.315756 0.315756 Sb\n0.315756 0.684244 0.315756 Sb\n0.250000 0.000000 0.500000 Br\n0.750000 0.000000 0.500000 Br\n0.500000 0.250000 0.000000 Br\n0.500000 0.750000 0.000000 Br\n0.000000 0.500000 0.250000 Br\n0.000000 0.500000 0.750000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"Br"
],
"chemical_system": "Br-Ge-Sb",
"density": 5.477770858771182,
"density_atomic": 0.04072923801986741,
"volume": 1325.8288793337902,
"volume_molar": 14.78579284263174,
"formula_full": "Ge38 Sb8 Br8",
"formula_reduced": "Ge19(SbBr)4",
"formula_anonymous": "A4B4C19",
"energy": -228.24787249,
"energy_per_atom": -4.2268124535185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.97587249000003,
"band_gap": 1.2834000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.441000Z",
"spacegroup": 218
},
{
"id": "mp-14380",
"created_at": "2022-09-04T14:42:24.867902Z",
"structure_string": "Cs8 Na8 Sn8 F48\n1.0\n8.524610 0.000000 0.000000\n0.000000 11.423539 0.000000\n0.000000 0.000000 13.614865\nCs Na Sn F\n8 8 8 48\ndirect\n0.500000 0.750000 0.115557 Cs\n0.000000 0.250000 0.384443 Cs\n0.500000 0.250000 0.884443 Cs\n0.000000 0.750000 0.073258 Cs\n0.500000 0.250000 0.426742 Cs\n0.000000 0.250000 0.926742 Cs\n0.500000 0.750000 0.573258 Cs\n0.000000 0.750000 0.615557 Cs\n0.747435 0.426608 0.143112 Na\n0.247435 0.573392 0.356888 Na\n0.752565 0.926608 0.356888 Na\n0.252565 0.073392 0.143112 Na\n0.252565 0.573392 0.856888 Na\n0.752565 0.426608 0.643112 Na\n0.247435 0.073392 0.643112 Na\n0.747435 0.926608 0.856888 Na\n0.250321 0.423910 0.137132 Sn\n0.749679 0.076090 0.137132 Sn\n0.249679 0.923910 0.362868 Sn\n0.249679 0.423910 0.637132 Sn\n0.750321 0.076090 0.637132 Sn\n0.749679 0.576090 0.862868 Sn\n0.250321 0.923910 0.862868 Sn\n0.750321 0.576090 0.362868 Sn\n0.280527 0.878324 0.721379 F\n0.780527 0.121676 0.778621 F\n0.219473 0.378324 0.778621 F\n0.719473 0.621676 0.721379 F\n0.719473 0.121676 0.278621 F\n0.219473 0.878324 0.221379 F\n0.780527 0.621676 0.221379 F\n0.280527 0.378324 0.278621 F\n0.206533 0.977689 0.000305 F\n0.706533 0.022311 0.499695 F\n0.293467 0.477689 0.499695 F\n0.793467 0.522311 0.000305 F\n0.793467 0.022311 0.999695 F\n0.293467 0.977689 0.500305 F\n0.706533 0.522311 0.500305 F\n0.206533 0.477689 0.999695 F\n0.020998 0.890860 0.846694 F\n0.478736 0.957900 0.879167 F\n0.520998 0.109140 0.653306 F\n0.979002 0.609140 0.846694 F\n0.979002 0.109140 0.153306 F\n0.479002 0.890860 0.346694 F\n0.520998 0.609140 0.346694 F\n0.020998 0.390860 0.153306 F\n0.217719 0.761059 0.415681 F\n0.717719 0.238941 0.084319 F\n0.282281 0.261059 0.084319 F\n0.782281 0.738941 0.415681 F\n0.782281 0.238941 0.584319 F\n0.282281 0.761059 0.915681 F\n0.717719 0.738941 0.915681 F\n0.217719 0.261059 0.584319 F\n0.222807 0.590038 0.185623 F\n0.722807 0.409962 0.314377 F\n0.277193 0.090038 0.314377 F\n0.777193 0.909962 0.185623 F\n0.777193 0.409962 0.814377 F\n0.277193 0.590038 0.685623 F\n0.722807 0.909962 0.685623 F\n0.222807 0.090038 0.814377 F\n0.478736 0.457900 0.120833 F\n0.978736 0.542100 0.379167 F\n0.021264 0.957900 0.379167 F\n0.521264 0.042100 0.120833 F\n0.521264 0.542100 0.879167 F\n0.021264 0.457900 0.620833 F\n0.978736 0.042100 0.620833 F\n0.479002 0.390860 0.653306 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Sn",
"F"
],
"chemical_system": "Cs-F-Na-Sn",
"density": 3.893574430031312,
"density_atomic": 0.054305519063784176,
"volume": 1325.8320929670683,
"volume_molar": 11.089371511073738,
"formula_full": "Cs8 Na8 Sn8 F48",
"formula_reduced": "CsNaSnF6",
"formula_anonymous": "ABCD6",
"energy": -359.54065839,
"energy_per_atom": -4.993620255416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.36465839,
"band_gap": 5.1457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.660000Z",
"spacegroup": 60
},
{
"id": "mp-1209449",
"created_at": "2022-09-04T14:42:44.503193Z",
"structure_string": "Rb12 Lu4 Cl24\n1.0\n3.997821 13.055001 0.000000\n-3.997821 13.055001 0.000000\n0.000000 2.146358 12.702412\nRb Lu Cl\n12 4 24\ndirect\n0.304489 0.794586 0.567894 Rb\n0.695511 0.205414 0.432106 Rb\n0.205414 0.695511 0.932106 Rb\n0.794586 0.304489 0.067894 Rb\n0.467129 0.840404 0.854895 Rb\n0.532871 0.159596 0.145105 Rb\n0.159596 0.532871 0.645105 Rb\n0.840404 0.467129 0.354895 Rb\n0.651720 0.025372 0.798509 Rb\n0.348280 0.974628 0.201491 Rb\n0.974628 0.348280 0.701491 Rb\n0.025372 0.651720 0.298509 Rb\n0.783813 0.216187 0.750000 Lu\n0.216187 0.783813 0.250000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.619071 0.728681 0.580658 Cl\n0.380929 0.271318 0.419342 Cl\n0.271319 0.380929 0.919342 Cl\n0.728681 0.619071 0.080658 Cl\n0.499298 0.386409 0.681625 Cl\n0.500702 0.613591 0.318375 Cl\n0.613591 0.500702 0.818375 Cl\n0.386409 0.499298 0.181625 Cl\n0.776484 0.867980 0.535195 Cl\n0.223516 0.132020 0.464805 Cl\n0.132020 0.223516 0.964805 Cl\n0.867980 0.776484 0.035195 Cl\n0.919288 0.966096 0.194421 Cl\n0.080712 0.033904 0.805579 Cl\n0.033904 0.080712 0.305579 Cl\n0.966096 0.919288 0.694421 Cl\n0.717227 0.168087 0.932543 Cl\n0.282773 0.831913 0.067457 Cl\n0.831913 0.282773 0.567457 Cl\n0.168087 0.717227 0.432543 Cl\n0.363356 0.137798 0.683551 Cl\n0.636644 0.862202 0.316449 Cl\n0.862202 0.636644 0.816449 Cl\n0.137798 0.363356 0.183551 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Lu",
"Cl"
],
"chemical_system": "Cl-Lu-Rb",
"density": 3.2265479344256223,
"density_atomic": 0.030167793484113657,
"volume": 1325.917323753359,
"volume_molar": 19.962151899413044,
"formula_full": "Rb12 Lu4 Cl24",
"formula_reduced": "Rb3LuCl6",
"formula_anonymous": "AB3C6",
"energy": -174.4255218,
"energy_per_atom": -4.360638045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.6895218,
"band_gap": 1.3029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.414000Z",
"spacegroup": 15
},
{
"id": "mp-1203346",
"created_at": "2022-09-04T14:47:27.076960Z",
"structure_string": "P4 W20 O68\n1.0\n36.804964 0.000000 0.000000\n0.000000 5.390584 0.000000\n0.000000 0.008974 6.683200\nP W O\n4 20 68\ndirect\n0.299958 0.996854 0.444140 P\n0.799958 0.003146 0.555860 P\n0.239254 0.527721 0.945835 P\n0.739254 0.472279 0.054165 P\n0.328154 0.504747 0.751280 W\n0.828154 0.495253 0.248720 W\n0.210937 0.018859 0.251376 W\n0.710937 0.981141 0.748624 W\n0.370564 0.000012 0.090465 W\n0.870564 0.999988 0.909535 W\n0.168820 0.519562 0.591616 W\n0.668820 0.480438 0.408384 W\n0.414396 0.500870 0.422511 W\n0.914396 0.499130 0.577489 W\n0.124845 0.012676 0.921099 W\n0.624845 0.987324 0.078901 W\n0.456691 0.994137 0.756222 W\n0.956691 0.005863 0.243778 W\n0.083090 0.513347 0.255515 W\n0.583090 0.486653 0.744485 W\n0.499366 0.492566 0.087010 W\n0.999366 0.507434 0.912990 W\n0.040723 0.009351 0.582053 W\n0.540723 0.990649 0.417947 W\n0.324182 0.007735 0.256491 O\n0.824182 0.992265 0.743509 O\n0.215897 0.514057 0.755188 O\n0.715897 0.485943 0.244812 O\n0.410084 0.007502 0.919258 O\n0.910084 0.992498 0.080742 O\n0.129206 0.519205 0.419889 O\n0.629206 0.480795 0.580111 O\n0.343134 0.778858 0.900196 O\n0.843134 0.221142 0.099804 O\n0.196602 0.748905 0.405381 O\n0.696602 0.251095 0.594619 O\n0.386483 0.722129 0.232848 O\n0.886483 0.277871 0.767152 O\n0.153147 0.800115 0.734482 O\n0.653147 0.199885 0.265518 O\n0.391375 0.223986 0.272678 O\n0.891375 0.776014 0.727322 O\n0.147904 0.297635 0.772818 O\n0.647904 0.702365 0.227182 O\n0.346743 0.280690 0.937350 O\n0.846743 0.719310 0.062650 O\n0.192424 0.246889 0.436107 O\n0.692424 0.753111 0.563893 O\n0.496779 0.998651 0.590041 O\n0.996779 0.001349 0.409959 O\n0.041157 0.508624 0.083599 O\n0.541157 0.491376 0.916401 O\n0.478635 0.209928 0.944454 O\n0.978635 0.790072 0.055546 O\n0.060537 0.305746 0.439419 O\n0.560537 0.694254 0.560581 O\n0.429701 0.784099 0.564938 O\n0.929701 0.215901 0.435062 O\n0.109274 0.730149 0.063358 O\n0.609274 0.269851 0.936642 O\n0.435462 0.283181 0.607552 O\n0.935462 0.716819 0.392448 O\n0.103849 0.233431 0.106559 O\n0.603849 0.766569 0.893441 O\n0.472553 0.710909 0.898469 O\n0.972553 0.289091 0.101531 O\n0.066208 0.803945 0.391776 O\n0.566208 0.196055 0.608224 O\n0.453866 0.498897 0.250060 O\n0.953866 0.501103 0.749940 O\n0.085101 0.016074 0.753443 O\n0.585101 0.983926 0.246557 O\n0.515825 0.781087 0.230044 O\n0.015825 0.218913 0.769956 O\n0.021867 0.713925 0.725878 O\n0.521867 0.286075 0.274122 O\n0.368647 0.501853 0.588276 O\n0.868647 0.498147 0.411724 O\n0.170199 0.019302 0.090963 O\n0.670199 0.980698 0.909037 O\n0.308465 0.213126 0.587381 O\n0.808465 0.786874 0.412619 O\n0.230368 0.311656 0.087873 O\n0.730368 0.688344 0.912127 O\n0.260098 0.023755 0.378013 O\n0.760098 0.976245 0.621987 O\n0.279706 0.504149 0.885581 O\n0.779706 0.495851 0.114419 O\n0.304370 0.743337 0.548943 O\n0.804370 0.256663 0.451057 O\n0.234356 0.780386 0.049597 O\n0.734356 0.219614 0.950403 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 6.122259686918589,
"density_atomic": 0.06938429090415676,
"volume": 1325.9485511941484,
"volume_molar": 8.67940088674916,
"formula_full": "P4 W20 O68",
"formula_reduced": "PW5O17",
"formula_anonymous": "AB5C17",
"energy": -825.7926045500001,
"energy_per_atom": -8.976006571195652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.31660455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2109984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.015000Z",
"spacegroup": 4
},
{
"id": "mp-1096535",
"created_at": "2022-09-04T14:40:42.051270Z",
"structure_string": "Tl2 Hg1 Bi1\n1.0\n-5.793842 6.365098 8.988672\n5.793842 -6.365098 8.988672\n5.793842 6.365098 -8.988672\nTl Hg Bi\n2 1 1\ndirect\n0.000000 0.256862 0.256862 Tl\n0.000000 0.743138 0.743138 Tl\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Tl",
"density": 1.024835163734308,
"density_atomic": 0.0030167041763666845,
"volume": 1325.950363756779,
"volume_molar": 199.62649328291315,
"formula_full": "Tl2 Hg1 Bi1",
"formula_reduced": "Tl2HgBi",
"formula_anonymous": "ABC2",
"energy": -6.14235483,
"energy_per_atom": -1.5355887075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14235483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.461000Z",
"spacegroup": 71
},
{
"id": "mp-21526",
"created_at": "2022-09-04T14:48:19.504357Z",
"structure_string": "K16 Pb16\n1.0\n-5.864609 5.864609 9.639350\n5.864609 -5.864609 9.639350\n5.864609 5.864609 -9.639350\nK Pb\n16 16\ndirect\n0.625000 0.244063 0.119063 K\n0.994063 0.375000 0.119063 K\n0.255937 0.875000 0.880937 K\n0.125000 0.505937 0.880937 K\n0.125000 0.005937 0.380937 K\n0.755937 0.875000 0.380937 K\n0.494063 0.375000 0.619063 K\n0.625000 0.744063 0.619063 K\n0.622182 0.122182 0.744365 K\n0.872182 0.627818 0.000000 K\n0.627818 0.872182 0.000000 K\n0.377818 0.877818 0.255635 K\n0.127818 0.127818 0.755635 K\n0.877818 0.622182 0.500000 K\n0.122182 0.377818 0.500000 K\n0.372182 0.372182 0.244365 K\n0.071635 0.752842 0.441951 Pb\n0.870316 0.189109 0.441951 Pb\n0.747158 0.428365 0.558049 Pb\n0.178365 0.120316 0.181207 Pb\n0.939109 0.997158 0.818793 Pb\n0.502842 0.560891 0.181207 Pb\n0.379684 0.321635 0.818793 Pb\n0.310891 0.629684 0.558049 Pb\n0.678365 0.497158 0.058049 Pb\n0.879684 0.060891 0.058049 Pb\n0.002842 0.821635 0.941951 Pb\n0.571635 0.129684 0.318793 Pb\n0.810891 0.252842 0.681207 Pb\n0.247158 0.689109 0.318793 Pb\n0.370316 0.928365 0.681207 Pb\n0.439109 0.620316 0.941951 Pb\n",
"nsites": 32,
"nelements": 2,
"elements": [
"K",
"Pb"
],
"chemical_system": "K-Pb",
"density": 4.934516760612845,
"density_atomic": 0.024130377290674857,
"volume": 1326.1292856936118,
"volume_molar": 24.956678826266202,
"formula_full": "K16 Pb16",
"formula_reduced": "KPb",
"formula_anonymous": "AB",
"energy": -84.56552704,
"energy_per_atom": -2.64267272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.56552704,
"band_gap": 0.3734999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.861000Z",
"spacegroup": 142
}
]
}