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=-nsites&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=57",
"results": [
{
"id": "mp-765026",
"created_at": "2022-09-04T14:41:25.474496Z",
"structure_string": "Li24 Co24 Si24 O96\n1.0\n4.942275 -8.560272 0.000000\n4.942275 8.560272 0.000000\n0.000000 0.000000 24.167838\nLi Co Si O\n24 24 24 96\ndirect\n0.022808 0.974227 0.695494 Li\n0.035140 0.584388 0.035376 Li\n0.059370 0.456411 0.191902 Li\n0.051608 0.474523 0.847572 Li\n0.397041 0.940630 0.858569 Li\n0.422915 0.948392 0.514239 Li\n0.025773 0.048582 0.028827 Li\n0.048582 0.022808 0.862161 Li\n0.549247 0.964860 0.702042 Li\n0.415612 0.450753 0.368709 Li\n0.525477 0.577085 0.180906 Li\n0.543589 0.602959 0.525235 Li\n0.456411 0.397041 0.025235 Li\n0.474523 0.422915 0.680906 Li\n0.584388 0.549247 0.868709 Li\n0.450753 0.035140 0.202042 Li\n0.951418 0.977192 0.362161 Li\n0.974227 0.951418 0.528827 Li\n0.577085 0.051608 0.014239 Li\n0.602959 0.059370 0.358569 Li\n0.948392 0.525477 0.347572 Li\n0.940630 0.543589 0.691902 Li\n0.964860 0.415612 0.535376 Li\n0.977192 0.025773 0.195494 Li\n0.098149 0.820346 0.270908 Co\n0.080942 0.752042 0.916570 Co\n0.116237 0.742501 0.592905 Co\n0.305046 0.665589 0.754774 Co\n0.334411 0.639456 0.088107 Co\n0.360544 0.694954 0.421441 Co\n0.179654 0.277803 0.604241 Co\n0.257499 0.373736 0.926239 Co\n0.247958 0.328900 0.249904 Co\n0.626264 0.883763 0.259572 Co\n0.671100 0.919058 0.583237 Co\n0.277803 0.098149 0.437574 Co\n0.722197 0.901851 0.937574 Co\n0.328900 0.080942 0.083237 Co\n0.373736 0.116237 0.759572 Co\n0.752042 0.671100 0.749904 Co\n0.742501 0.626264 0.426239 Co\n0.820346 0.722197 0.104241 Co\n0.639456 0.305046 0.921441 Co\n0.665589 0.360544 0.588107 Co\n0.694954 0.334411 0.254774 Co\n0.883763 0.257499 0.092905 Co\n0.919058 0.247958 0.416570 Co\n0.901851 0.179654 0.770908 Co\n0.086393 0.783895 0.788205 Si\n0.074868 0.750258 0.466596 Si\n0.135665 0.770635 0.141575 Si\n0.278392 0.644638 0.296663 Si\n0.366245 0.721608 0.963329 Si\n0.355362 0.633755 0.629996 Si\n0.229365 0.365029 0.474908 Si\n0.216105 0.302497 0.121538 Si\n0.249742 0.324610 0.799930 Si\n0.634971 0.864335 0.808242 Si\n0.675390 0.925132 0.133263 Si\n0.697503 0.913607 0.454872 Si\n0.302497 0.086393 0.954872 Si\n0.324610 0.074868 0.633263 Si\n0.365029 0.135665 0.308242 Si\n0.750258 0.675390 0.299930 Si\n0.783895 0.697503 0.621538 Si\n0.770635 0.634971 0.974908 Si\n0.644638 0.366245 0.129996 Si\n0.633755 0.278392 0.463329 Si\n0.721608 0.355362 0.796663 Si\n0.864335 0.229365 0.641575 Si\n0.925132 0.249742 0.966596 Si\n0.913607 0.216105 0.288205 Si\n0.022610 0.761834 0.089812 O\n0.099031 0.928397 0.471469 O\n0.020277 0.676621 0.844996 O\n0.133593 0.962610 0.926116 O\n0.039459 0.750173 0.198709 O\n0.009614 0.661336 0.526411 O\n0.237417 0.953260 0.806708 O\n0.128980 0.671929 0.306395 O\n0.124821 0.680337 0.744617 O\n0.296002 0.944828 0.584984 O\n0.301626 0.940050 0.138374 O\n0.174921 0.628236 0.135105 O\n0.249089 0.771031 0.457145 O\n0.187671 0.609107 0.608301 O\n0.059950 0.361576 0.471707 O\n0.276863 0.767643 0.915966 O\n0.055172 0.351173 0.918318 O\n0.046740 0.284158 0.140041 O\n0.037390 0.170983 0.259450 O\n0.071603 0.170634 0.804803 O\n0.265939 0.676192 0.021296 O\n0.232357 0.509221 0.249300 O\n0.323808 0.589746 0.354629 O\n0.228969 0.478058 0.790478 O\n0.410254 0.734061 0.687962 O\n0.421436 0.812329 0.274968 O\n0.453315 0.825079 0.801772 O\n0.319663 0.444484 0.077951 O\n0.328071 0.457052 0.639728 O\n0.371764 0.546685 0.468438 O\n0.249827 0.289285 0.532043 O\n0.390893 0.578564 0.941635 O\n0.490779 0.723137 0.582633 O\n0.542948 0.871020 0.973062 O\n0.555516 0.875179 0.411284 O\n0.170983 0.133593 0.092783 O\n0.238166 0.260776 0.423145 O\n0.323379 0.343656 0.178329 O\n0.170634 0.099031 0.638136 O\n0.338664 0.348278 0.859744 O\n0.521942 0.750911 0.123812 O\n0.284158 0.237417 0.973374 O\n0.651722 0.990386 0.193078 O\n0.351173 0.296002 0.751651 O\n0.361576 0.301626 0.305040 O\n0.656344 0.979723 0.511663 O\n0.710715 0.960541 0.865376 O\n0.260776 0.022610 0.256478 O\n0.739224 0.977390 0.756478 O\n0.289285 0.039459 0.365376 O\n0.343656 0.020277 0.011663 O\n0.638424 0.698374 0.805040 O\n0.648827 0.703998 0.251651 O\n0.348278 0.009614 0.693078 O\n0.715842 0.762583 0.473374 O\n0.478058 0.249089 0.623812 O\n0.661336 0.651722 0.359744 O\n0.829366 0.900969 0.138136 O\n0.676621 0.656344 0.678329 O\n0.761834 0.739224 0.923145 O\n0.829017 0.866407 0.592783 O\n0.444484 0.124821 0.911284 O\n0.457052 0.128980 0.473062 O\n0.509221 0.276863 0.082633 O\n0.609107 0.421436 0.441635 O\n0.750173 0.710715 0.032043 O\n0.628236 0.453315 0.968438 O\n0.671929 0.542948 0.139728 O\n0.680337 0.555516 0.577951 O\n0.546685 0.174921 0.301772 O\n0.578564 0.187671 0.774968 O\n0.589746 0.265939 0.187962 O\n0.771031 0.521942 0.290478 O\n0.676192 0.410254 0.854629 O\n0.767643 0.490779 0.749300 O\n0.734061 0.323808 0.521296 O\n0.928397 0.829366 0.304803 O\n0.962610 0.829017 0.759450 O\n0.953260 0.715842 0.640041 O\n0.944828 0.648827 0.418318 O\n0.723137 0.232357 0.415966 O\n0.940050 0.638424 0.971707 O\n0.812329 0.390893 0.108301 O\n0.750911 0.228969 0.957145 O\n0.825079 0.371764 0.635105 O\n0.698374 0.059950 0.638374 O\n0.703998 0.055172 0.084984 O\n0.875179 0.319663 0.244617 O\n0.871020 0.328071 0.806395 O\n0.762583 0.046740 0.306708 O\n0.990386 0.338664 0.026411 O\n0.960541 0.249827 0.698709 O\n0.866407 0.037390 0.426116 O\n0.979723 0.323379 0.344996 O\n0.900969 0.071603 0.971469 O\n0.977390 0.238166 0.589812 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0783483162859566,
"density_atomic": 0.0821536783899257,
"volume": 2044.947996152068,
"volume_molar": 7.3303361188736265,
"formula_full": "Li24 Co24 Si24 O96",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -1206.40299515,
"energy_per_atom": -7.1809702092261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.13899515,
"band_gap": 1.3236,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9998731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.248000Z",
"spacegroup": 169
},
{
"id": "mp-645364",
"created_at": "2022-09-04T14:48:26.507489Z",
"structure_string": "Sr24 P48 N96\n1.0\n8.626459 -14.941465 0.000000\n8.626459 14.941465 0.000000\n0.000000 0.000000 8.189780\nSr P N\n24 48 96\ndirect\n0.333180 0.151396 0.318343 Sr\n0.666667 0.333333 0.299629 Sr\n0.818215 0.666820 0.318343 Sr\n0.480944 0.476713 0.826056 Sr\n0.519056 0.523287 0.326056 Sr\n0.000000 0.000000 0.345803 Sr\n0.333333 0.666667 0.298659 Sr\n0.333333 0.666667 0.799629 Sr\n0.151396 0.818215 0.818343 Sr\n0.995769 0.519056 0.826056 Sr\n0.181785 0.333180 0.818343 Sr\n0.523287 0.004231 0.826056 Sr\n0.000000 0.000000 0.845803 Sr\n0.004231 0.480944 0.326056 Sr\n0.848604 0.181785 0.318343 Sr\n0.331359 0.191622 0.817507 Sr\n0.668641 0.808378 0.317507 Sr\n0.191622 0.860263 0.317507 Sr\n0.808378 0.139737 0.817507 Sr\n0.860263 0.668641 0.817507 Sr\n0.139737 0.331359 0.317507 Sr\n0.666820 0.848604 0.818343 Sr\n0.666667 0.333333 0.798659 Sr\n0.476713 0.995769 0.326056 Sr\n0.329772 0.329489 0.129558 P\n0.006598 0.841357 0.131593 P\n0.834722 0.494757 0.132045 P\n0.670511 0.000283 0.129558 P\n0.665265 0.664219 0.014248 P\n0.344031 0.835946 0.012700 P\n0.998953 0.334735 0.014248 P\n0.500007 0.826185 0.512147 P\n0.339965 0.834722 0.632045 P\n0.664219 0.998953 0.514248 P\n0.322549 0.495188 0.131234 P\n0.673822 0.500007 0.012147 P\n0.655969 0.164054 0.512700 P\n0.677451 0.504812 0.631234 P\n0.335781 0.001047 0.014248 P\n0.504812 0.827361 0.131234 P\n0.326178 0.499993 0.512147 P\n0.334735 0.335781 0.514248 P\n0.831886 0.993471 0.511999 P\n0.172639 0.677451 0.131234 P\n0.993402 0.158643 0.631593 P\n0.161584 0.168114 0.511999 P\n0.499993 0.173815 0.012147 P\n0.505243 0.339965 0.132045 P\n0.168114 0.006529 0.011999 P\n0.006529 0.838416 0.511999 P\n0.491915 0.655969 0.012700 P\n0.165278 0.505243 0.632045 P\n0.993471 0.161584 0.011999 P\n0.841357 0.834759 0.631593 P\n0.158643 0.165241 0.131593 P\n0.838416 0.831886 0.011999 P\n0.000283 0.329772 0.629558 P\n0.660035 0.165278 0.132045 P\n0.001047 0.665265 0.514248 P\n0.508085 0.344031 0.512700 P\n0.827361 0.322549 0.631234 P\n0.173815 0.673822 0.512147 P\n0.826185 0.326178 0.012147 P\n0.835946 0.491915 0.512700 P\n0.494757 0.660035 0.632045 P\n0.164054 0.508085 0.012700 P\n0.670228 0.670511 0.629558 P\n0.834759 0.993402 0.131593 P\n0.495188 0.172639 0.631234 P\n0.329489 0.999717 0.629558 P\n0.999717 0.670228 0.129558 P\n0.165241 0.006598 0.631593 P\n0.331879 0.332290 0.321332 N\n0.999589 0.331879 0.821332 N\n0.807365 0.290464 0.823188 N\n0.561177 0.930790 0.576852 N\n0.359604 0.930670 0.550825 N\n0.100238 0.404991 0.082352 N\n0.930670 0.571067 0.050825 N\n0.802638 0.903622 0.019198 N\n0.438823 0.069210 0.076852 N\n0.290464 0.483100 0.323188 N\n0.859401 0.818397 0.821824 N\n0.100540 0.704494 0.053387 N\n0.760720 0.527561 0.129343 N\n0.430336 0.564607 0.118924 N\n0.564607 0.134271 0.618924 N\n0.630387 0.561177 0.076852 N\n0.269778 0.537552 0.033641 N\n0.516900 0.807365 0.323188 N\n0.267773 0.730222 0.033641 N\n0.736654 0.774600 0.569498 N\n0.569664 0.435393 0.618924 N\n0.134271 0.569664 0.118924 N\n0.525039 0.375840 0.321357 N\n0.069330 0.428933 0.550825 N\n0.069210 0.630387 0.576852 N\n0.100983 0.197362 0.019198 N\n0.265474 0.029693 0.094638 N\n0.483100 0.192635 0.823188 N\n0.149199 0.525039 0.821357 N\n0.096378 0.899017 0.019198 N\n0.704494 0.603954 0.553387 N\n0.197362 0.096378 0.519198 N\n0.332290 0.000411 0.821332 N\n0.624160 0.149199 0.321357 N\n0.606364 0.204588 0.027910 N\n0.041005 0.859401 0.321824 N\n0.571067 0.640396 0.550825 N\n0.899017 0.802638 0.519198 N\n0.595009 0.695247 0.082352 N\n0.899460 0.295506 0.553387 N\n0.598225 0.393636 0.027910 N\n0.204588 0.598225 0.527910 N\n0.181603 0.041005 0.821824 N\n0.873513 0.941240 0.613773 N\n0.766841 0.239280 0.129343 N\n0.818397 0.958995 0.321824 N\n0.899762 0.595009 0.582352 N\n0.667710 0.999589 0.321332 N\n0.764218 0.734526 0.094638 N\n0.930790 0.369613 0.076852 N\n0.000411 0.668121 0.321332 N\n0.695247 0.100238 0.582352 N\n0.732227 0.269778 0.533641 N\n0.734526 0.970307 0.594638 N\n0.396046 0.100540 0.553387 N\n0.225400 0.962054 0.569498 N\n0.774600 0.037946 0.069498 N\n0.037946 0.263346 0.569498 N\n0.029693 0.764218 0.594638 N\n0.472439 0.233159 0.129343 N\n0.850801 0.474961 0.321357 N\n0.304753 0.899762 0.082352 N\n0.932274 0.873513 0.113773 N\n0.709536 0.516900 0.823188 N\n0.941240 0.067726 0.113773 N\n0.375840 0.850801 0.821357 N\n0.239280 0.472439 0.629343 N\n0.235782 0.265474 0.594638 N\n0.428933 0.359604 0.050825 N\n0.958995 0.140599 0.821824 N\n0.668121 0.667710 0.821332 N\n0.192635 0.709536 0.323188 N\n0.962054 0.736654 0.069498 N\n0.126487 0.058760 0.113773 N\n0.903622 0.100983 0.519198 N\n0.263346 0.225400 0.069498 N\n0.401775 0.606364 0.527910 N\n0.233159 0.760720 0.629343 N\n0.537552 0.267773 0.533641 N\n0.795412 0.401775 0.027910 N\n0.527561 0.766841 0.629343 N\n0.474961 0.624160 0.821357 N\n0.058760 0.932274 0.613773 N\n0.970307 0.235782 0.094638 N\n0.640396 0.069330 0.050825 N\n0.603954 0.899460 0.053387 N\n0.865729 0.430336 0.618924 N\n0.435393 0.865729 0.118924 N\n0.295506 0.396046 0.053387 N\n0.462448 0.732227 0.033641 N\n0.067726 0.126487 0.613773 N\n0.404991 0.304753 0.582352 N\n0.730222 0.462448 0.533641 N\n0.393636 0.795412 0.527910 N\n0.369613 0.438823 0.576852 N\n0.140599 0.181603 0.321824 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Sr",
"P",
"N"
],
"chemical_system": "N-P-Sr",
"density": 3.8809985828780644,
"density_atomic": 0.07957585363334421,
"volume": 2111.193186491988,
"volume_molar": 7.567799131314096,
"formula_full": "Sr24 P48 N96",
"formula_reduced": "Sr(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1281.19915374,
"energy_per_atom": -7.626185438928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1246.54315374,
"band_gap": 4.1891,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1620415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.109000Z",
"spacegroup": 173
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 O\n0.621984 0.449902 0.047551 O\n0.878016 0.949902 0.952449 O\n0.378016 0.550098 0.547551 O\n0.660834 0.183118 0.343114 O\n0.160834 0.316882 0.156886 O\n0.339166 0.816882 0.843114 O\n0.839166 0.683118 0.656886 O\n0.339166 0.816882 0.656886 O\n0.839166 0.683118 0.843114 O\n0.660834 0.183118 0.156886 O\n0.160834 0.316882 0.343114 O\n0.842226 0.039657 0.346322 O\n0.342226 0.460343 0.153678 O\n0.157774 0.960343 0.846322 O\n0.657774 0.539657 0.653678 O\n0.157774 0.960343 0.653678 O\n0.657774 0.539657 0.846322 O\n0.842226 0.039657 0.153678 O\n0.342226 0.460343 0.346322 O\n0.616325 0.977061 0.250000 O\n0.116325 0.522939 0.250000 O\n0.383675 0.022939 0.750000 O\n0.883675 0.477061 0.750000 O\n0.659668 0.352893 0.250000 O\n0.159668 0.147107 0.250000 O\n0.340332 0.647107 0.750000 O\n0.840332 0.852893 0.750000 O\n0.892796 0.253204 0.250000 O\n0.392796 0.246796 0.250000 O\n0.107204 0.746796 0.750000 O\n0.607204 0.753204 0.750000 O\n0.851025 0.874857 0.250000 O\n0.351025 0.625143 0.250000 O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-Mn-O-Si",
"density": 3.1007607896594176,
"density_atomic": 0.08862253548981694,
"volume": 1895.6803602093266,
"volume_molar": 6.7952702173500406,
"formula_full": "Ca24 Mn4 Be16 Si24 H4 O96",
"formula_reduced": "Ca6MnBe4Si6HO24",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1297.46148403,
"energy_per_atom": -7.7229850239880955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1224.83748403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8950735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
},
{
"id": "mp-1246405",
"created_at": "2022-09-04T14:43:51.564990Z",
"structure_string": "Sr24 Sb48 N96\n1.0\n19.787323 0.000057 0.000000\n-9.893612 17.136364 0.000000\n0.000000 0.000000 8.905593\nSr Sb N\n24 48 96\ndirect\n0.999983 0.999984 0.323060 Sr\n0.000017 0.000016 0.823060 Sr\n0.329200 0.153359 0.306295 Sr\n0.824160 0.670801 0.306302 Sr\n0.846643 0.175840 0.306294 Sr\n0.670800 0.846641 0.806295 Sr\n0.175840 0.329199 0.806302 Sr\n0.153357 0.824160 0.806294 Sr\n0.129637 0.329741 0.303780 Sr\n0.200100 0.870368 0.303768 Sr\n0.670278 0.799911 0.303752 Sr\n0.870363 0.670259 0.803780 Sr\n0.799900 0.129632 0.803768 Sr\n0.329722 0.200089 0.803752 Sr\n0.666655 0.333339 0.321725 Sr\n0.333345 0.666661 0.821725 Sr\n0.666670 0.333337 0.815304 Sr\n0.333330 0.666663 0.315304 Sr\n0.475650 0.468826 0.816456 Sr\n0.993171 0.524348 0.816449 Sr\n0.531176 0.006829 0.816456 Sr\n0.524350 0.531174 0.316456 Sr\n0.006829 0.475652 0.316449 Sr\n0.468824 0.993171 0.316456 Sr\n0.986237 0.151612 0.598627 Sb\n0.165371 0.013764 0.598631 Sb\n0.848387 0.834628 0.598631 Sb\n0.013763 0.848388 0.098627 Sb\n0.834629 0.986236 0.098631 Sb\n0.151613 0.165372 0.098631 Sb\n0.161106 0.175603 0.495007 Sb\n0.014493 0.838895 0.495010 Sb\n0.824400 0.985507 0.495024 Sb\n0.838894 0.824397 0.995007 Sb\n0.985507 0.161105 0.995010 Sb\n0.175600 0.014493 0.995024 Sb\n0.338599 0.337730 0.518693 Sb\n0.999128 0.661401 0.518692 Sb\n0.662270 0.000871 0.518693 Sb\n0.661401 0.662270 0.018693 Sb\n0.000872 0.338599 0.018692 Sb\n0.337730 0.999129 0.018693 Sb\n0.325432 0.323342 0.114081 Sb\n0.997913 0.674569 0.114079 Sb\n0.676658 0.002087 0.114079 Sb\n0.674568 0.676658 0.614081 Sb\n0.002087 0.325431 0.614079 Sb\n0.323342 0.997913 0.614079 Sb\n0.504579 0.343178 0.139079 Sb\n0.838599 0.495420 0.139071 Sb\n0.656822 0.161402 0.139069 Sb\n0.495421 0.656822 0.639079 Sb\n0.161401 0.504580 0.639071 Sb\n0.343178 0.838598 0.639069 Sb\n0.516875 0.356822 0.535470 Sb\n0.839944 0.483122 0.535456 Sb\n0.643177 0.160057 0.535459 Sb\n0.483125 0.643178 0.035470 Sb\n0.160056 0.516878 0.035456 Sb\n0.356823 0.839943 0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"N"
],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
"energy_per_atom": -6.246691938035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.78824559,
"band_gap": 1.1401999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0369577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
},
{
"id": "mp-680374",
"created_at": "2022-09-04T14:40:41.621572Z",
"structure_string": "K24 Al24 Si24 O96\n1.0\n9.150018 -15.848296 0.000000\n9.150018 15.848296 0.000000\n0.000000 0.000000 8.552557\nK Al Si O\n24 24 24 96\ndirect\n0.472833 0.477498 0.991754 K\n0.000000 0.000000 0.486313 K\n0.667512 0.862680 0.995590 K\n0.332488 0.137320 0.495590 K\n0.146001 0.333503 0.494579 K\n0.862680 0.195169 0.495590 K\n0.666667 0.333333 0.505163 K\n0.527167 0.522502 0.491754 K\n0.333333 0.666667 0.005163 K\n0.195169 0.332488 0.995590 K\n0.853999 0.666497 0.994579 K\n0.333333 0.666667 0.504695 K\n0.000000 0.000000 0.986313 K\n0.995335 0.472833 0.491754 K\n0.137320 0.804831 0.995590 K\n0.804831 0.667512 0.495590 K\n0.522502 0.995335 0.991754 K\n0.004665 0.527167 0.991754 K\n0.187502 0.853999 0.494579 K\n0.477498 0.004665 0.491754 K\n0.666497 0.812498 0.494579 K\n0.666667 0.333333 0.004695 K\n0.812498 0.146001 0.994579 K\n0.333503 0.187502 0.994579 K\n0.491537 0.836124 0.296009 Al\n0.323877 0.825294 0.795974 Al\n0.007888 0.169781 0.811293 Al\n0.163876 0.655413 0.296009 Al\n0.999802 0.331737 0.183852 Al\n0.169781 0.161892 0.311293 Al\n0.161892 0.992112 0.811293 Al\n0.000198 0.668263 0.683852 Al\n0.668065 0.999802 0.683852 Al\n0.344587 0.508463 0.296009 Al\n0.830219 0.838108 0.811293 Al\n0.498583 0.323877 0.295974 Al\n0.331737 0.331935 0.683852 Al\n0.992112 0.830219 0.311293 Al\n0.668263 0.668065 0.183852 Al\n0.676123 0.174706 0.295974 Al\n0.825294 0.501417 0.295974 Al\n0.836124 0.344587 0.796009 Al\n0.331935 0.000198 0.183852 Al\n0.838108 0.007888 0.311293 Al\n0.501417 0.676123 0.795974 Al\n0.508463 0.163876 0.796009 Al\n0.174706 0.498583 0.795974 Al\n0.655413 0.491537 0.796009 Al\n0.334398 0.334872 0.293686 Si\n0.322291 0.826342 0.177961 Si\n0.505778 0.163670 0.177996 Si\n0.826342 0.504051 0.677961 Si\n0.991288 0.831807 0.694378 Si\n0.831807 0.840519 0.194378 Si\n0.173658 0.495949 0.177961 Si\n0.657891 0.494222 0.177996 Si\n0.665602 0.665128 0.793686 Si\n0.168193 0.159481 0.694378 Si\n0.840519 0.008712 0.694378 Si\n0.504051 0.677709 0.177961 Si\n0.000474 0.665602 0.293686 Si\n0.334872 0.000474 0.793686 Si\n0.999526 0.334398 0.793686 Si\n0.836330 0.342109 0.177996 Si\n0.494222 0.836330 0.677996 Si\n0.008712 0.168193 0.194378 Si\n0.342109 0.505778 0.677996 Si\n0.495949 0.322291 0.677961 Si\n0.665128 0.999526 0.293686 Si\n0.163670 0.657891 0.677996 Si\n0.677709 0.173658 0.677961 Si\n0.159481 0.991288 0.194378 Si\n0.037527 0.184122 0.010163 O\n0.093357 0.687838 0.224947 O\n0.359152 0.929972 0.733170 O\n0.976190 0.735088 0.225042 O\n0.931147 0.867236 0.217541 O\n0.330132 0.334999 0.481951 O\n0.241197 0.474795 0.684958 O\n0.395727 0.595198 0.772944 O\n0.433049 0.074361 0.256659 O\n0.815878 0.853405 0.010163 O\n0.404802 0.800529 0.772944 O\n0.736618 0.467354 0.771604 O\n0.184122 0.146595 0.510163 O\n0.735088 0.758898 0.725042 O\n0.604273 0.404802 0.272944 O\n0.995133 0.330132 0.981951 O\n0.669868 0.665001 0.981951 O\n0.190263 0.483415 0.993893 O\n0.132764 0.063911 0.217541 O\n0.897962 0.595038 0.752723 O\n0.971624 0.229504 0.251137 O\n0.063911 0.931147 0.717541 O\n0.850798 0.373144 0.995090 O\n0.867236 0.936089 0.717541 O\n0.766402 0.241197 0.184958 O\n0.229504 0.257880 0.751137 O\n0.269264 0.736618 0.271604 O\n0.257880 0.028376 0.251137 O\n0.074361 0.641312 0.756659 O\n0.429180 0.359152 0.233170 O\n0.146595 0.962473 0.010163 O\n0.962473 0.815878 0.510163 O\n0.358688 0.433049 0.756659 O\n0.929972 0.570820 0.233170 O\n0.467354 0.730736 0.271604 O\n0.595038 0.697076 0.252723 O\n0.241102 0.976190 0.725042 O\n0.525205 0.766402 0.684958 O\n0.474795 0.233598 0.184958 O\n0.404962 0.302924 0.752723 O\n0.264912 0.241102 0.225042 O\n0.302924 0.897962 0.252723 O\n0.312162 0.405519 0.224947 O\n0.906643 0.312162 0.724947 O\n0.570820 0.640848 0.733170 O\n0.068853 0.132764 0.717541 O\n0.199471 0.604273 0.772944 O\n0.373144 0.522346 0.495090 O\n0.099530 0.907598 0.299994 O\n0.140616 0.564096 0.189123 O\n0.092402 0.191932 0.299994 O\n0.730736 0.263382 0.771604 O\n0.522346 0.149202 0.995090 O\n0.023810 0.264912 0.725042 O\n0.800529 0.395727 0.272944 O\n0.925639 0.358688 0.256659 O\n0.070028 0.429180 0.733170 O\n0.758898 0.023810 0.225042 O\n0.293152 0.809737 0.993893 O\n0.483415 0.293152 0.493893 O\n0.477654 0.850798 0.495090 O\n0.936089 0.068853 0.217541 O\n0.859384 0.435904 0.689123 O\n0.004867 0.669868 0.481951 O\n0.516585 0.706848 0.993893 O\n0.576520 0.140616 0.689123 O\n0.149202 0.626856 0.495090 O\n0.102038 0.404962 0.252723 O\n0.706848 0.190263 0.493893 O\n0.435904 0.576520 0.189123 O\n0.665001 0.995133 0.481951 O\n0.900470 0.092402 0.799994 O\n0.809737 0.516585 0.493893 O\n0.687838 0.594481 0.724947 O\n0.853405 0.037527 0.510163 O\n0.191932 0.099530 0.799994 O\n0.697076 0.102038 0.752723 O\n0.334999 0.004867 0.981951 O\n0.028376 0.770496 0.751137 O\n0.758803 0.525205 0.184958 O\n0.641312 0.566951 0.256659 O\n0.907598 0.808068 0.799994 O\n0.423480 0.859384 0.189123 O\n0.742120 0.971624 0.751137 O\n0.564096 0.423480 0.689123 O\n0.233598 0.758803 0.684958 O\n0.770496 0.742120 0.251137 O\n0.566951 0.925639 0.756659 O\n0.808068 0.900470 0.299994 O\n0.594481 0.906643 0.224947 O\n0.595198 0.199471 0.272944 O\n0.626856 0.477654 0.995090 O\n0.532646 0.269264 0.771604 O\n0.263382 0.532646 0.271604 O\n0.405519 0.093357 0.724947 O\n0.640848 0.070028 0.233170 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.5411749714201295,
"density_atomic": 0.06772964298779566,
"volume": 2480.4501041039334,
"volume_molar": 8.891440282780085,
"formula_full": "K24 Al24 Si24 O96",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1257.51647994,
"energy_per_atom": -7.4852171425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.56447994,
"band_gap": 4.6996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.950000Z",
"spacegroup": 173
},
{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.976581 -8.619691 0.000000\n4.976581 8.619691 0.000000\n0.000000 0.000000 22.812923\nLi Cu P O\n24 24 24 96\ndirect\n0.024109 0.940721 0.418012 Li\n0.062424 0.553872 0.917012 Li\n0.060977 0.510238 0.253395 Li\n0.019380 0.484286 0.587822 Li\n0.464906 0.980620 0.921156 Li\n0.449261 0.939023 0.586728 Li\n0.059279 0.083387 0.084679 Li\n0.491448 0.937576 0.250346 Li\n0.083387 0.024109 0.251345 Li\n0.446128 0.508552 0.583679 Li\n0.489762 0.550739 0.920062 Li\n0.515714 0.535094 0.254489 Li\n0.484286 0.464906 0.754489 Li\n0.510238 0.449261 0.420062 Li\n0.553872 0.491448 0.083679 Li\n0.916613 0.975891 0.751345 Li\n0.508552 0.062424 0.750346 Li\n0.940721 0.916613 0.584679 Li\n0.550739 0.060977 0.086728 Li\n0.535094 0.019380 0.421156 Li\n0.980620 0.515714 0.087822 Li\n0.939023 0.489762 0.753395 Li\n0.937576 0.446128 0.417012 Li\n0.975891 0.059279 0.918012 Li\n0.144556 0.832309 0.684013 Cu\n0.192969 0.891853 0.009714 Cu\n0.181193 0.783569 0.378880 Cu\n0.108147 0.301115 0.676381 Cu\n0.327693 0.675348 0.815341 Cu\n0.324652 0.652345 0.482008 Cu\n0.347655 0.672307 0.148675 Cu\n0.167691 0.312247 0.350680 Cu\n0.216431 0.397623 0.045547 Cu\n0.602377 0.818807 0.712214 Cu\n0.301115 0.192969 0.843048 Cu\n0.312247 0.144556 0.517347 Cu\n0.687753 0.855444 0.017347 Cu\n0.698885 0.807031 0.343048 Cu\n0.397623 0.181193 0.212214 Cu\n0.783569 0.602377 0.545547 Cu\n0.832309 0.687753 0.850680 Cu\n0.652345 0.327693 0.648675 Cu\n0.675348 0.347655 0.982008 Cu\n0.672307 0.324652 0.315341 Cu\n0.891853 0.698885 0.176381 Cu\n0.818807 0.216431 0.878880 Cu\n0.807031 0.108147 0.509714 Cu\n0.855444 0.167691 0.184013 Cu\n0.176854 0.853197 0.814764 P\n0.127887 0.778934 0.507981 P\n0.225959 0.887737 0.145658 P\n0.112263 0.338222 0.812324 P\n0.328197 0.688471 0.008162 P\n0.146803 0.323657 0.481431 P\n0.311529 0.639726 0.674828 P\n0.360274 0.671803 0.341495 P\n0.221066 0.348953 0.174648 P\n0.651047 0.872113 0.841315 P\n0.338222 0.225959 0.978991 P\n0.323657 0.176854 0.648097 P\n0.676343 0.823146 0.148097 P\n0.661778 0.774041 0.478991 P\n0.348953 0.127887 0.341315 P\n0.778934 0.651047 0.674648 P\n0.639726 0.328197 0.841495 P\n0.688471 0.360274 0.174828 P\n0.853197 0.676343 0.981431 P\n0.671803 0.311529 0.508162 P\n0.887737 0.661778 0.312324 P\n0.774041 0.112263 0.645658 P\n0.872113 0.221066 0.007981 P\n0.823146 0.146803 0.314764 P\n0.014658 0.713399 0.800702 O\n0.152131 0.977057 0.846211 O\n0.017142 0.688022 0.559044 O\n0.131007 0.935590 0.495825 O\n0.197254 0.996679 0.186284 O\n0.075700 0.729672 0.134777 O\n0.067391 0.672913 0.452591 O\n0.268477 0.912718 0.755743 O\n0.287619 0.970165 0.086188 O\n0.154340 0.634014 0.681608 O\n0.208659 0.714381 0.974380 O\n0.277993 0.815780 0.856627 O\n0.211382 0.651727 0.312851 O\n0.293526 0.813583 0.523616 O\n0.029835 0.317454 0.752855 O\n0.353880 0.863147 0.174377 O\n0.136853 0.490733 0.841043 O\n0.003321 0.200574 0.852950 O\n0.087282 0.355759 0.422409 O\n0.022943 0.175073 0.512878 O\n0.250179 0.612225 0.069660 O\n0.064410 0.195417 0.162492 O\n0.184220 0.462213 0.523293 O\n0.186417 0.479943 0.190282 O\n0.362046 0.749821 0.402993 O\n0.285619 0.494277 0.641047 O\n0.387775 0.637954 0.736327 O\n0.348273 0.559654 0.979518 O\n0.440346 0.788618 0.646185 O\n0.479674 0.845660 0.014942 O\n0.365986 0.520326 0.348275 O\n0.175073 0.152131 0.679544 O\n0.200574 0.197254 0.019617 O\n0.270328 0.346028 0.801444 O\n0.327087 0.394478 0.119258 O\n0.505723 0.791341 0.307714 O\n0.195417 0.131007 0.329158 O\n0.286601 0.301259 0.467369 O\n0.311978 0.329120 0.225711 O\n0.520057 0.706474 0.856949 O\n0.605522 0.932609 0.785925 O\n0.537787 0.722007 0.189960 O\n0.317454 0.287619 0.919522 O\n0.670880 0.982858 0.892377 O\n0.509267 0.646120 0.507710 O\n0.355759 0.268477 0.589076 O\n0.653972 0.924300 0.468110 O\n0.698741 0.985342 0.134035 O\n0.301259 0.014658 0.634035 O\n0.346028 0.075700 0.968110 O\n0.644241 0.731523 0.089076 O\n0.490733 0.353880 0.007710 O\n0.329120 0.017142 0.392377 O\n0.682546 0.712381 0.419522 O\n0.462213 0.277993 0.689960 O\n0.394478 0.067391 0.285925 O\n0.479943 0.293526 0.356949 O\n0.688022 0.670880 0.725711 O\n0.713399 0.698741 0.967369 O\n0.804583 0.868993 0.829158 O\n0.494277 0.208659 0.807714 O\n0.672913 0.605522 0.619258 O\n0.729672 0.653972 0.301444 O\n0.799426 0.802746 0.519617 O\n0.824927 0.847869 0.179544 O\n0.634014 0.479674 0.848275 O\n0.520326 0.154340 0.514942 O\n0.559654 0.211382 0.146185 O\n0.651727 0.440346 0.479518 O\n0.612225 0.362046 0.236327 O\n0.714381 0.505723 0.141047 O\n0.637954 0.250179 0.902993 O\n0.813583 0.520057 0.690282 O\n0.815780 0.537787 0.023293 O\n0.935590 0.804583 0.662492 O\n0.749821 0.387775 0.569660 O\n0.977057 0.824927 0.012878 O\n0.912718 0.644241 0.922409 O\n0.996679 0.799426 0.352950 O\n0.863147 0.509267 0.341043 O\n0.646120 0.136853 0.674377 O\n0.970165 0.682546 0.252855 O\n0.706474 0.186417 0.023616 O\n0.788618 0.348273 0.812851 O\n0.722007 0.184220 0.356627 O\n0.791341 0.285619 0.474380 O\n0.845660 0.365986 0.181608 O\n0.712381 0.029835 0.586188 O\n0.731523 0.087282 0.255743 O\n0.932609 0.327087 0.952591 O\n0.924300 0.270328 0.634777 O\n0.802746 0.003321 0.686284 O\n0.868993 0.064410 0.995825 O\n0.982858 0.311978 0.059044 O\n0.847869 0.022943 0.346211 O\n0.985342 0.286601 0.300702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
"energy_per_atom": -6.587925973928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.81956362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.3982511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
},
{
"id": "mp-1204254",
"created_at": "2022-09-04T14:39:18.514006Z",
"structure_string": "Li4 Si12 H108 C36 N8\n1.0\n9.216005 -0.005433 -0.352444\n-4.440597 8.794464 -1.888117\n-0.002344 0.021346 23.107323\nLi Si H C N\n4 12 108 36 8\ndirect\n0.870760 0.948905 0.975079 Li\n0.129240 0.051095 0.024921 Li\n0.519354 0.893155 0.494898 Li\n0.480646 0.106845 0.505102 Li\n0.218149 0.143919 0.907614 Si\n0.781851 0.856081 0.092386 Si\n0.805172 0.839914 0.842087 Si\n0.194828 0.160086 0.157913 Si\n0.013197 0.708242 0.896827 Si\n0.986803 0.291758 0.103173 Si\n0.708247 0.166107 0.409204 Si\n0.291753 0.833893 0.590796 Si\n0.286244 0.816789 0.358839 Si\n0.713756 0.183211 0.641161 Si\n0.581548 0.749575 0.379065 Si\n0.418452 0.250425 0.620935 Si\n0.433232 0.189804 0.989456 H\n0.566768 0.810196 0.010544 H\n0.476755 0.356971 0.963291 H\n0.523245 0.643029 0.036709 H\n0.330071 0.302765 0.012469 H\n0.669929 0.697235 0.987531 H\n0.082389 0.239997 0.839168 H\n0.917611 0.760003 0.160832 H\n0.123460 0.345735 0.913846 H\n0.876540 0.654265 0.086154 H\n0.283893 0.377655 0.869512 H\n0.716107 0.622345 0.130488 H\n0.369608 0.002689 0.861789 H\n0.630392 0.997311 0.138211 H\n0.241439 0.015931 0.805791 H\n0.758561 0.984069 0.194209 H\n0.425701 0.176796 0.839754 H\n0.574299 0.823204 0.160246 H\n0.645391 0.934829 0.909595 H\n0.354609 0.065171 0.090405 H\n0.804763 0.088830 0.886639 H\n0.195237 0.911170 0.113361 H\n0.625554 0.960858 0.836948 H\n0.374446 0.039142 0.163052 H\n0.779180 0.871970 0.739333 H\n0.220820 0.128030 0.260667 H\n0.973755 0.008664 0.777472 H\n0.026245 0.991336 0.222528 H\n0.935283 0.816571 0.750197 H\n0.064717 0.183429 0.249803 H\n0.541956 0.641165 0.788470 H\n0.458044 0.358835 0.211530 H\n0.669787 0.554938 0.799490 H\n0.330213 0.445062 0.200510 H\n0.573247 0.605010 0.859137 H\n0.426753 0.394990 0.140863 H\n0.295843 0.882774 0.949364 H\n0.704157 0.117226 0.050636 H\n0.161951 0.796305 0.999736 H\n0.838049 0.203695 0.000264 H\n0.233737 0.687884 0.950427 H\n0.766263 0.312116 0.049573 H\n0.173136 0.736184 0.810568 H\n0.826864 0.263816 0.189432 H\n0.103389 0.551853 0.825910 H\n0.896611 0.448147 0.174090 H\n0.967617 0.596985 0.786762 H\n0.032383 0.403016 0.213238 H\n0.825578 0.555866 0.960760 H\n0.174422 0.444134 0.039240 H\n0.736655 0.480103 0.884956 H\n0.263345 0.519897 0.115044 H\n0.899191 0.448052 0.911587 H\n0.100809 0.551948 0.088413 H\n0.948905 0.111801 0.389360 H\n0.051095 0.888199 0.610640 H\n0.005009 0.309230 0.405694 H\n0.994991 0.690770 0.594306 H\n0.972187 0.210360 0.463975 H\n0.027813 0.789640 0.536025 H\n0.595829 0.348406 0.448107 H\n0.404171 0.651594 0.551893 H\n0.728046 0.344281 0.505995 H\n0.271954 0.655719 0.494005 H\n0.810586 0.443285 0.450244 H\n0.189414 0.556715 0.549756 H\n0.543569 0.173645 0.321064 H\n0.456431 0.826355 0.678936 H\n0.756247 0.282498 0.322077 H\n0.243753 0.717502 0.677923 H\n0.665413 0.082173 0.296917 H\n0.334587 0.917827 0.703083 H\n0.092401 0.642188 0.415309 H\n0.907599 0.357812 0.584691 H\n0.003221 0.620784 0.342377 H\n0.996779 0.379216 0.657623 H\n0.130144 0.533331 0.353081 H\n0.869856 0.466669 0.646919 H\n0.321232 0.084894 0.385344 H\n0.678768 0.915106 0.614656 H\n0.115937 0.947644 0.358787 H\n0.884063 0.052356 0.641213 H\n0.199272 0.972516 0.432732 H\n0.800728 0.027484 0.567268 H\n0.376573 0.898811 0.264713 H\n0.623427 0.101189 0.735287 H\n0.315832 0.701134 0.256542 H\n0.684168 0.298866 0.743458 H\n0.166142 0.767162 0.254604 H\n0.833858 0.232838 0.745396 H\n0.768354 0.722207 0.309121 H\n0.231646 0.277793 0.690879 H\n0.619128 0.757239 0.272970 H\n0.380872 0.242761 0.727030 H\n0.788163 0.910191 0.321037 H\n0.211837 0.089809 0.678963 H\n0.511689 0.478738 0.348979 H\n0.488311 0.521262 0.651021 H\n0.372818 0.501407 0.396492 H\n0.627182 0.498593 0.603508 H\n0.347562 0.504874 0.320144 H\n0.652438 0.495126 0.679856 H\n0.667870 0.740460 0.482762 H\n0.332130 0.259540 0.517238 H\n0.795646 0.716895 0.431554 H\n0.204354 0.283105 0.568446 H\n0.817381 0.902634 0.460744 H\n0.182619 0.097366 0.539256 H\n0.378301 0.257823 0.974837 C\n0.621699 0.742177 0.025163 C\n0.171030 0.289241 0.879705 C\n0.828970 0.710759 0.120295 C\n0.321667 0.076532 0.848163 C\n0.678333 0.923468 0.151837 C\n0.713909 0.969057 0.872538 C\n0.286091 0.030943 0.127462 C\n0.882081 0.889532 0.770870 C\n0.117919 0.110468 0.229130 C\n0.633065 0.640782 0.820730 C\n0.366935 0.359218 0.179270 C\n0.193673 0.777486 0.954662 C\n0.806327 0.222514 0.045338 C\n0.069383 0.643190 0.822882 C\n0.930617 0.356810 0.177118 C\n0.851374 0.532446 0.915060 C\n0.148626 0.467554 0.084940 C\n0.928152 0.200875 0.417765 C\n0.071848 0.799125 0.582235 C\n0.709028 0.340527 0.458250 C\n0.290972 0.659473 0.541750 C\n0.662132 0.174880 0.329847 C\n0.337868 0.825120 0.670153 C\n0.113799 0.635356 0.368745 C\n0.886201 0.364644 0.631255 C\n0.227288 0.971396 0.386948 C\n0.772712 0.028604 0.613052 C\n0.287671 0.794428 0.276014 C\n0.712329 0.205572 0.723986 C\n0.700251 0.789845 0.314579 C\n0.299749 0.210155 0.685421 C\n0.437678 0.539740 0.359330 C\n0.562322 0.460260 0.640670 C\n0.728379 0.782616 0.445201 C\n0.271621 0.217384 0.554799 C\n0.064356 0.007334 0.935135 N\n0.935644 0.992666 0.064865 N\n0.949491 0.852494 0.898135 N\n0.050509 0.147506 0.101865 N\n0.567812 0.017324 0.435811 N\n0.432188 0.982676 0.564189 N\n0.474432 0.857174 0.399036 N\n0.525568 0.142826 0.600964 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9027532768025829,
"density_atomic": 0.08971078478535133,
"volume": 1872.6845429116381,
"volume_molar": 6.712839236006039,
"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
"formula_anonymous": "AB2C3D9E27",
"energy": -877.44255189,
"energy_per_atom": -5.2228723326785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -874.55455189,
"band_gap": 2.9053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0319358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.911000Z",
"spacegroup": 2
},
{
"id": "mp-648193",
"created_at": "2022-09-04T14:44:15.104721Z",
"structure_string": "C24 S24 N48 O24 F48\n1.0\n11.695202 0.000000 0.000000\n-2.119625 13.482217 0.000000\n-4.629135 -6.587246 15.550044\nC S N O F\n24 24 48 24 48\ndirect\n0.721153 0.325093 0.879201 C\n0.083152 0.205718 0.380487 C\n0.263597 0.184933 0.135533 C\n0.222248 0.329986 0.370475 C\n0.410412 0.306351 0.129428 C\n0.844716 0.444794 0.380599 C\n0.155284 0.555206 0.619401 C\n0.278847 0.674907 0.120799 C\n0.265510 0.289371 0.487621 C\n0.589588 0.693649 0.870572 C\n0.777752 0.670014 0.629525 C\n0.707160 0.307689 0.377056 C\n0.860439 0.462051 0.883595 C\n0.139561 0.537949 0.116405 C\n0.292840 0.692311 0.622944 C\n0.781339 0.308505 0.764354 C\n0.916848 0.794282 0.619513 C\n0.232985 0.223750 0.017356 C\n0.772977 0.288943 0.264314 C\n0.736403 0.815067 0.864467 C\n0.767015 0.776250 0.982644 C\n0.218661 0.691495 0.235646 C\n0.734490 0.710629 0.512379 C\n0.227023 0.711057 0.735686 C\n0.173848 0.260772 0.877961 S\n0.450175 0.837816 0.611077 S\n0.071809 0.962203 0.634948 S\n0.332232 0.245956 0.622357 S\n0.574822 0.172228 0.889776 S\n0.574312 0.468861 0.146494 S\n0.425688 0.531139 0.853506 S\n0.971458 0.369954 0.090609 S\n0.667768 0.754044 0.377643 S\n0.299819 0.883751 0.873304 S\n0.425178 0.827772 0.110224 S\n0.893694 0.951807 0.845752 S\n0.700181 0.116249 0.126696 S\n0.010869 0.608459 0.401855 S\n0.549825 0.162184 0.388923 S\n0.106306 0.048193 0.154248 S\n0.928191 0.037797 0.365052 S\n0.028542 0.630046 0.909391 S\n0.367048 0.469505 0.343918 S\n0.277669 0.864588 0.371347 S\n0.826152 0.739228 0.122039 S\n0.989131 0.391541 0.598145 S\n0.722331 0.135412 0.628653 S\n0.632952 0.530495 0.656082 S\n0.648737 0.286165 0.920079 N\n0.623195 0.746666 0.824556 N\n0.842977 0.784565 0.542932 N\n0.297940 0.757042 0.701087 N\n0.936902 0.565887 0.932173 N\n0.772741 0.254500 0.678897 N\n0.208351 0.573827 0.075642 N\n0.063098 0.434113 0.067827 N\n0.227259 0.745500 0.321103 N\n0.702060 0.242958 0.298913 N\n0.890915 0.738796 0.665979 N\n0.695738 0.651421 0.552821 N\n0.153917 0.610196 0.698340 N\n0.157023 0.215435 0.457068 N\n0.304262 0.348579 0.447179 N\n0.225610 0.131676 0.183612 N\n0.376805 0.253334 0.175444 N\n0.226431 0.769824 0.817733 N\n0.343587 0.295532 0.050467 N\n0.527007 0.379316 0.170687 N\n0.187612 0.166310 0.056788 N\n0.774390 0.868324 0.816388 N\n0.347904 0.308879 0.568477 N\n0.365065 0.728988 0.581118 N\n0.652096 0.691121 0.431523 N\n0.081421 0.450166 0.571977 N\n0.472993 0.620684 0.829313 N\n0.634935 0.271012 0.418882 N\n0.141283 0.592335 0.196404 N\n0.791649 0.426173 0.924358 N\n0.032699 0.868509 0.657065 N\n0.109085 0.261204 0.334021 N\n0.773569 0.230176 0.182267 N\n0.846083 0.389804 0.301660 N\n0.286435 0.738823 0.200127 N\n0.713565 0.261177 0.799873 N\n0.656413 0.704468 0.949533 N\n0.845373 0.795669 0.064582 N\n0.222743 0.590894 0.578100 N\n0.967301 0.131491 0.342935 N\n0.918579 0.549834 0.428023 N\n0.154627 0.204331 0.935418 N\n0.253020 0.383243 0.320304 N\n0.858717 0.407665 0.803596 N\n0.746980 0.616757 0.679696 N\n0.777257 0.409106 0.421900 N\n0.812388 0.833690 0.943212 N\n0.351263 0.713835 0.079921 N\n0.078974 0.232386 0.798803 O\n0.688989 0.543141 0.201953 O\n0.311011 0.456859 0.798047 O\n0.480772 0.144597 0.440724 O\n0.186940 0.037388 0.687763 O\n0.270270 0.910131 0.454381 O\n0.100006 0.732680 0.972183 O\n0.813060 0.962612 0.312237 O\n0.899994 0.267320 0.027817 O\n0.519228 0.855403 0.559276 O\n0.729730 0.089869 0.545619 O\n0.574268 0.724803 0.297596 O\n0.712254 0.067035 0.045489 O\n0.425732 0.275197 0.702404 O\n0.287746 0.932965 0.954511 O\n0.916331 0.998116 0.788308 O\n0.083669 0.001884 0.211692 O\n0.921026 0.767614 0.201197 O\n0.378381 0.512476 0.282022 O\n0.510200 0.147775 0.941673 O\n0.081980 0.712855 0.460850 O\n0.918020 0.287145 0.539150 O\n0.489800 0.852225 0.058327 O\n0.621619 0.487524 0.717978 O\n0.933212 0.069970 0.461530 F\n0.901255 0.460778 0.628033 F\n0.795772 0.762023 0.362002 F\n0.913803 0.045038 0.933820 F\n0.718398 0.037851 0.175478 F\n0.382496 0.930181 0.631656 F\n0.481500 0.125463 0.794335 F\n0.048863 0.386541 0.688145 F\n0.969855 0.025397 0.625528 F\n0.489248 0.437496 0.376722 F\n0.777324 0.070326 0.681967 F\n0.098745 0.539222 0.371967 F\n0.701292 0.744652 0.141098 F\n0.541850 0.879037 0.706349 F\n0.510752 0.562504 0.623278 F\n0.787350 0.612915 0.073528 F\n0.032595 0.356931 0.176921 F\n0.420985 0.570697 0.947875 F\n0.281602 0.962149 0.824522 F\n0.389834 0.565597 0.431008 F\n0.951137 0.613459 0.311855 F\n0.030145 0.974603 0.374472 F\n0.610166 0.434403 0.568992 F\n0.617504 0.069819 0.368344 F\n0.524307 0.467011 0.871723 F\n0.345898 0.911112 0.130615 F\n0.212650 0.387085 0.926472 F\n0.558104 0.100498 0.113833 F\n0.204228 0.237977 0.637998 F\n0.414249 0.906259 0.375410 F\n0.518500 0.874537 0.205665 F\n0.585751 0.093741 0.624590 F\n0.305383 0.120957 0.570335 F\n0.298708 0.255348 0.858902 F\n0.009690 0.912721 0.880165 F\n0.116860 0.564292 0.875628 F\n0.990310 0.087279 0.119835 F\n0.883140 0.435708 0.124372 F\n0.086197 0.954962 0.066180 F\n0.441896 0.899502 0.886167 F\n0.694617 0.879043 0.429665 F\n0.579015 0.429303 0.052125 F\n0.458150 0.120963 0.293651 F\n0.066788 0.930030 0.538470 F\n0.475693 0.532989 0.128277 F\n0.222676 0.929674 0.318033 F\n0.967405 0.643069 0.823079 F\n0.654102 0.088888 0.869385 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-O-S",
"density": 2.0493878390078764,
"density_atomic": 0.06851862184808773,
"volume": 2451.8881943141223,
"volume_molar": 8.789057044013022,
"formula_full": "C24 S24 N48 O24 F48",
"formula_reduced": "CSN2OF2",
"formula_anonymous": "ABCD2E2",
"energy": -1089.41336671,
"energy_per_atom": -6.484603373273809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.42136671,
"band_gap": 3.7253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0057961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.240000Z",
"spacegroup": 2
},
{
"id": "mp-698518",
"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Hg",
"Te",
"H",
"C",
"N"
],
"chemical_system": "C-H-Hg-N-Te",
"density": 3.5274567470429665,
"density_atomic": 0.06784426860579999,
"volume": 2476.2592839808094,
"volume_molar": 8.876417837136456,
"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
"formula_anonymous": "ABC3D4E12",
"energy": -797.7535029900001,
"energy_per_atom": -4.748532755892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -784.7375029900002,
"band_gap": 0.806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-1212777",
"created_at": "2022-09-04T14:41:16.830268Z",
"structure_string": "K24 Ge48 O96\n1.0\n0.000000 0.000000 -8.901681\n-9.667670 -16.744896 0.000000\n-9.667670 16.744896 0.000000\nK Ge O\n24 48 96\ndirect\n0.485971 0.666667 0.333333 K\n0.985971 0.333333 0.666667 K\n0.985419 0.666667 0.333333 K\n0.485419 0.333333 0.666667 K\n0.998246 0.996565 0.523103 K\n0.998246 0.526538 0.003435 K\n0.498246 0.003435 0.476897 K\n0.998246 0.476897 0.473462 K\n0.498246 0.473462 0.996565 K\n0.498246 0.523103 0.526538 K\n0.992980 0.667770 0.851389 K\n0.992980 0.183619 0.332230 K\n0.492980 0.332230 0.148611 K\n0.992980 0.148611 0.816381 K\n0.492980 0.816381 0.667770 K\n0.492980 0.851389 0.183619 K\n0.993201 0.802243 0.136227 K\n0.993201 0.333985 0.197757 K\n0.493201 0.197757 0.863773 K\n0.993201 0.863773 0.666015 K\n0.493201 0.666015 0.802243 K\n0.493201 0.136227 0.333985 K\n0.000001 -0.000000 0.000000 K\n0.500001 -0.000000 0.000000 K\n0.784769 0.986786 0.153969 Ge\n0.784769 0.167183 0.013214 Ge\n0.284769 0.013214 0.846031 Ge\n0.784769 0.846031 0.832817 Ge\n0.284769 0.832817 0.986786 Ge\n0.284769 0.153969 0.167183 Ge\n0.692312 0.664654 0.999953 Ge\n0.692312 0.335299 0.335346 Ge\n0.192312 0.335346 0.000047 Ge\n0.692312 0.000047 0.664701 Ge\n0.192312 0.664701 0.664654 Ge\n0.192312 0.999953 0.335299 Ge\n0.699596 0.499857 0.823556 Ge\n0.699596 0.323700 0.500143 Ge\n0.199596 0.500143 0.176444 Ge\n0.699596 0.176444 0.676300 Ge\n0.199596 0.676300 0.499857 Ge\n0.199596 0.823556 0.323700 Ge\n0.672161 0.827168 0.986270 Ge\n0.672161 0.159102 0.172832 Ge\n0.172161 0.172832 0.013730 Ge\n0.672161 0.013730 0.840898 Ge\n0.172161 0.840898 0.827168 Ge\n0.172161 0.986270 0.159102 Ge\n0.813812 0.825117 0.319954 Ge\n0.813812 0.494837 0.174883 Ge\n0.313812 0.174883 0.680046 Ge\n0.813812 0.680046 0.505163 Ge\n0.313812 0.505163 0.825117 Ge\n0.313812 0.319954 0.494837 Ge\n0.790961 0.669830 0.670514 Ge\n0.790961 0.000684 0.330170 Ge\n0.290961 0.330170 0.329486 Ge\n0.790961 0.329486 0.999316 Ge\n0.290961 0.999316 0.669830 Ge\n0.290961 0.670514 0.000684 Ge\n0.813123 0.493664 0.657931 Ge\n0.813123 0.164267 0.506336 Ge\n0.313123 0.506336 0.342069 Ge\n0.813123 0.342069 0.835733 Ge\n0.313123 0.835733 0.493664 Ge\n0.313123 0.657931 0.164267 Ge\n0.699947 0.652965 0.164051 Ge\n0.699947 0.511086 0.347035 Ge\n0.199947 0.347035 0.835949 Ge\n0.699947 0.835949 0.488914 Ge\n0.199947 0.488914 0.652965 Ge\n0.199947 0.164051 0.511086 Ge\n0.717125 0.727684 0.271291 O\n0.717125 0.543607 0.272316 O\n0.217125 0.272316 0.728709 O\n0.717125 0.728709 0.456393 O\n0.217125 0.456393 0.727684 O\n0.217125 0.271291 0.543607 O\n0.715874 0.569930 0.641952 O\n0.715874 0.072022 0.430070 O\n0.215874 0.430070 0.358048 O\n0.715874 0.358048 0.927978 O\n0.215874 0.927978 0.569930 O\n0.215874 0.641952 0.072022 O\n0.763564 0.694910 0.101291 O\n0.763564 0.406381 0.305090 O\n0.263564 0.305090 0.898709 O\n0.763564 0.898709 0.593619 O\n0.263564 0.593619 0.694910 O\n0.263564 0.101291 0.406381 O\n0.726154 0.897527 0.295887 O\n0.726154 0.398360 0.102473 O\n0.226154 0.102473 0.704113 O\n0.726154 0.704113 0.601640 O\n0.226154 0.601640 0.897527 O\n0.226154 0.295887 0.398360 O\n0.005314 0.472985 0.615999 O\n0.005314 0.143014 0.527015 O\n0.505314 0.527015 0.384001 O\n0.005314 0.384001 0.856986 O\n0.505314 0.856986 0.472985 O\n0.505314 0.615999 0.143014 O\n0.764281 0.731278 0.964963 O\n0.764281 0.233685 0.268722 O\n0.264281 0.268722 0.035037 O\n0.764281 0.035037 0.766315 O\n0.264281 0.766315 0.731278 O\n0.264281 0.964963 0.233685 O\n0.817214 0.865071 0.428284 O\n0.817214 0.563213 0.134929 O\n0.317214 0.134929 0.571716 O\n0.817214 0.571716 0.436787 O\n0.317214 0.436787 0.865071 O\n0.317214 0.428284 0.563213 O\n0.976492 0.948207 0.137381 O\n0.976492 0.189174 0.051793 O\n0.476492 0.051793 0.862619 O\n0.976492 0.862619 0.810826 O\n0.476492 0.810826 0.948207 O\n0.476492 0.137381 0.189174 O\n0.725028 0.741338 0.773116 O\n0.725028 0.031778 0.258662 O\n0.225028 0.258662 0.226884 O\n0.725028 0.226884 0.968222 O\n0.225028 0.968222 0.741338 O\n0.225028 0.773116 0.031778 O\n0.712845 0.396698 0.607782 O\n0.712845 0.211084 0.603302 O\n0.212845 0.603302 0.392218 O\n0.712845 0.392218 0.788916 O\n0.212845 0.788916 0.396698 O\n0.212845 0.607782 0.211084 O\n0.991725 0.664608 0.677358 O\n0.991725 0.012751 0.335392 O\n0.491725 0.335392 0.322642 O\n0.991725 0.322642 0.987249 O\n0.491725 0.987249 0.664608 O\n0.491725 0.677358 0.012751 O\n0.747694 0.559591 0.931018 O\n0.747694 0.371426 0.440409 O\n0.247694 0.440409 0.068982 O\n0.747694 0.068982 0.628574 O\n0.247694 0.628574 0.559591 O\n0.247694 0.931018 0.371426 O\n0.667157 0.898354 0.094678 O\n0.667157 0.196324 0.101646 O\n0.167157 0.101646 0.905322 O\n0.667157 0.905322 0.803676 O\n0.167157 0.803676 0.898354 O\n0.167157 0.094678 0.196324 O\n0.008507 0.804414 0.282212 O\n0.008507 0.477798 0.195586 O\n0.508507 0.195586 0.717788 O\n0.008507 0.717788 0.522202 O\n0.508507 0.522202 0.804414 O\n0.508507 0.282212 0.477798 O\n0.770598 0.877794 0.938970 O\n0.770598 0.061177 0.122206 O\n0.270598 0.122206 0.061030 O\n0.770598 0.061030 0.938823 O\n0.270598 0.938823 0.877794 O\n0.270598 0.938970 0.061177 O\n0.824221 0.528904 0.766004 O\n0.824221 0.237100 0.471096 O\n0.324221 0.471096 0.233996 O\n0.824221 0.233996 0.762900 O\n0.324221 0.762900 0.528904 O\n0.324221 0.766004 0.237100 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Ge",
"O"
],
"chemical_system": "Ge-K-O",
"density": 3.434499822578907,
"density_atomic": 0.058291198804871866,
"volume": 2882.0817455200267,
"volume_molar": 10.331132115088154,
"formula_full": "K24 Ge48 O96",
"formula_reduced": "K(GeO2)2",
"formula_anonymous": "AB2C4",
"energy": -1053.50213803,
"energy_per_atom": -6.2708460597023805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.55013803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.380000Z",
"spacegroup": 173
},
{
"id": "mp-667376",
"created_at": "2022-09-04T14:47:58.688113Z",
"structure_string": "Si56 O112\n1.0\n4.249876 -12.539065 0.000000\n4.249876 12.539065 0.000000\n0.000000 0.000000 29.168315\nSi O\n56 112\ndirect\n0.590686 0.043487 0.607971 Si\n0.171239 0.458005 0.539185 Si\n0.490404 0.144495 0.941707 Si\n0.090686 0.543487 0.892029 Si\n0.081943 0.537793 0.199649 Si\n0.037793 0.581943 0.699649 Si\n0.456513 0.909314 0.892029 Si\n0.385985 0.245707 0.607707 Si\n0.084082 0.295898 0.300230 Si\n0.956513 0.409314 0.607971 Si\n0.254293 0.114015 0.892293 Si\n0.462207 0.918057 0.199649 Si\n0.328761 0.041995 0.039185 Si\n0.918057 0.462207 0.800351 Si\n0.245707 0.385985 0.392293 Si\n0.795898 0.584082 0.800230 Si\n0.885985 0.745707 0.892293 Si\n0.297597 0.346544 0.948570 Si\n0.855505 0.509596 0.941707 Si\n0.009596 0.355505 0.441707 Si\n0.541995 0.828761 0.539185 Si\n0.754293 0.614015 0.607707 Si\n0.543487 0.090686 0.107971 Si\n0.614015 0.754293 0.392293 Si\n0.537793 0.081943 0.800351 Si\n0.043487 0.590686 0.392029 Si\n0.584082 0.795898 0.199770 Si\n0.355505 0.009596 0.558293 Si\n0.418057 0.962207 0.699649 Si\n0.797597 0.846544 0.551430 Si\n0.671239 0.958005 0.960815 Si\n0.828761 0.541995 0.460815 Si\n0.702403 0.653456 0.051430 Si\n0.144495 0.490404 0.058293 Si\n0.041995 0.328761 0.960815 Si\n0.909314 0.456513 0.107971 Si\n0.415918 0.204102 0.800230 Si\n0.653456 0.702403 0.948570 Si\n0.153456 0.202403 0.551430 Si\n0.990404 0.644495 0.558293 Si\n0.509596 0.855505 0.058293 Si\n0.409314 0.956513 0.392029 Si\n0.915918 0.704102 0.699770 Si\n0.458005 0.171239 0.460815 Si\n0.644495 0.990404 0.441707 Si\n0.204102 0.415918 0.199770 Si\n0.958005 0.671239 0.039185 Si\n0.202403 0.153456 0.448570 Si\n0.114015 0.254293 0.107707 Si\n0.745707 0.885985 0.107707 Si\n0.295898 0.084082 0.699770 Si\n0.846544 0.797597 0.448570 Si\n0.581943 0.037793 0.300351 Si\n0.704102 0.915918 0.300230 Si\n0.346544 0.297597 0.051430 Si\n0.962207 0.418057 0.300351 Si\n0.582376 0.916144 0.189649 O\n0.468458 0.003035 0.338622 O\n0.175672 0.405839 0.082093 O\n0.801334 0.776310 0.916286 O\n0.094161 0.324328 0.417907 O\n0.173575 0.173575 0.500000 O\n0.913385 0.086615 0.103986 O\n0.485677 0.919196 0.418520 O\n0.326425 0.326425 0.000000 O\n0.974431 0.025569 0.572496 O\n0.496807 0.003193 0.750000 O\n0.675672 0.905839 0.417907 O\n0.049328 0.387441 0.496217 O\n0.889132 0.526312 0.416194 O\n0.450672 0.112559 0.996217 O\n0.526312 0.889132 0.583806 O\n0.496965 0.031542 0.161378 O\n0.417624 0.083856 0.810351 O\n0.191160 0.808840 0.565831 O\n0.025569 0.974431 0.427504 O\n0.594161 0.824328 0.082093 O\n0.086615 0.913385 0.896014 O\n0.860417 0.139583 0.973840 O\n0.416144 0.082376 0.689649 O\n0.389132 0.026312 0.083806 O\n0.014323 0.580804 0.918520 O\n0.808840 0.191160 0.434169 O\n0.996965 0.531542 0.338622 O\n0.269636 0.730364 0.197483 O\n0.639583 0.360417 0.473840 O\n0.801922 0.669169 0.661489 O\n0.083856 0.417624 0.189649 O\n0.531542 0.996965 0.661378 O\n0.514323 0.080804 0.581480 O\n0.308840 0.691160 0.065831 O\n0.387441 0.049328 0.503783 O\n0.917624 0.583856 0.689649 O\n0.336889 0.163111 0.750000 O\n0.669169 0.801922 0.338511 O\n0.163111 0.336889 0.250000 O\n0.276310 0.301334 0.416286 O\n0.419196 0.985677 0.918520 O\n0.698078 0.830831 0.161489 O\n0.583856 0.917624 0.310351 O\n0.673575 0.673575 0.000000 O\n0.730364 0.269636 0.802517 O\n0.985677 0.419196 0.081480 O\n0.769636 0.230364 0.302517 O\n0.663420 0.832005 0.949684 O\n0.896627 0.103373 0.302469 O\n0.360417 0.639583 0.526160 O\n0.330831 0.198078 0.661489 O\n0.292201 0.707799 0.894300 O\n0.612559 0.950672 0.496217 O\n0.603373 0.396627 0.802469 O\n0.707799 0.292201 0.105700 O\n0.031542 0.496965 0.838622 O\n0.103373 0.896627 0.697531 O\n0.830831 0.698078 0.838511 O\n0.832005 0.663420 0.050316 O\n0.503035 0.968458 0.838622 O\n0.405839 0.175672 0.917907 O\n0.396627 0.603373 0.197531 O\n0.167995 0.336580 0.949684 O\n0.996807 0.503193 0.750000 O\n0.332005 0.163420 0.449684 O\n0.691160 0.308840 0.934169 O\n0.198666 0.223690 0.083714 O\n0.223690 0.198666 0.916286 O\n0.836889 0.663111 0.750000 O\n0.586615 0.413385 0.603986 O\n0.207799 0.792201 0.394300 O\n0.723690 0.698666 0.583714 O\n0.549328 0.887441 0.003783 O\n0.663111 0.836889 0.250000 O\n0.950672 0.612559 0.503783 O\n0.610868 0.973688 0.916194 O\n0.110868 0.473688 0.583806 O\n0.324328 0.094161 0.582093 O\n0.230364 0.769636 0.697483 O\n0.503193 0.996807 0.250000 O\n0.169169 0.301922 0.161489 O\n0.887441 0.549328 0.996217 O\n0.916144 0.582376 0.810351 O\n0.301334 0.276310 0.583714 O\n0.198078 0.330831 0.338511 O\n0.026312 0.389132 0.916194 O\n0.919196 0.485677 0.581480 O\n0.474431 0.525569 0.927504 O\n0.139583 0.860417 0.026160 O\n0.473688 0.110868 0.416194 O\n0.968458 0.503035 0.161378 O\n0.776310 0.801334 0.083714 O\n0.080804 0.514323 0.418520 O\n0.973688 0.610868 0.083806 O\n0.698666 0.723690 0.416286 O\n0.301922 0.169169 0.838511 O\n0.836580 0.667995 0.449684 O\n0.905839 0.675672 0.582093 O\n0.112559 0.450672 0.003783 O\n0.525569 0.474431 0.072496 O\n0.163420 0.332005 0.550316 O\n0.792201 0.207799 0.605700 O\n0.580804 0.014323 0.081480 O\n0.824328 0.594161 0.917907 O\n0.413385 0.586615 0.396014 O\n0.826425 0.826425 0.500000 O\n0.082376 0.416144 0.310351 O\n0.336580 0.167995 0.050316 O\n0.667995 0.836580 0.550316 O\n0.003193 0.496807 0.250000 O\n0.003035 0.468458 0.661378 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7972785073941469,
"density_atomic": 0.05404139264428783,
"volume": 3108.728176303902,
"volume_molar": 11.14357063230964,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.84700201,
"energy_per_atom": -8.36218453577381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.90300201,
"band_gap": 5.3897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.930000Z",
"spacegroup": 64
}
]
}