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=energy&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=43",
"results": [
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-641754",
"created_at": "2022-09-04T14:48:04.226573Z",
"structure_string": "Ca54 Si18 O90\n1.0\n11.740474 0.000000 0.000000\n-1.053309 13.728669 0.000000\n-0.031715 -3.689161 13.846319\nCa Si O\n54 18 90\ndirect\n0.639743 0.710674 0.945609 Ca\n0.710561 0.973601 0.003847 Ca\n0.644177 0.722413 0.180111 Ca\n0.127268 0.183696 0.919121 Ca\n0.622058 0.711292 0.414053 Ca\n0.138452 0.185264 0.426679 Ca\n0.534897 0.148987 0.908197 Ca\n0.946329 0.382021 0.834035 Ca\n0.377942 0.288708 0.585947 Ca\n0.193049 0.483457 0.753050 Ca\n0.360257 0.289326 0.054391 Ca\n0.617877 0.696071 0.652609 Ca\n0.645688 0.347422 0.847277 Ca\n0.872732 0.816304 0.080879 Ca\n0.020105 0.990368 0.260655 Ca\n0.861548 0.814736 0.573321 Ca\n0.382123 0.303929 0.347391 Ca\n0.806951 0.516543 0.246950 Ca\n0.677794 0.333429 0.321725 Ca\n0.701237 0.959270 0.487508 Ca\n0.053671 0.617979 0.165965 Ca\n0.810128 0.184602 0.672208 Ca\n0.000000 0.000000 0.000000 Ca\n0.979895 0.009632 0.739345 Ca\n0.649482 0.334371 0.081906 Ca\n0.214085 0.465415 0.241298 Ca\n0.298763 0.040730 0.512492 Ca\n0.845874 0.169405 0.165629 Ca\n0.189872 0.815398 0.327792 Ca\n0.966416 0.367785 0.334334 Ca\n0.462490 0.849189 0.584581 Ca\n0.322206 0.666571 0.678275 Ca\n0.355823 0.277587 0.819889 Ca\n0.303435 0.023443 0.276812 Ca\n0.033584 0.632215 0.665666 Ca\n0.465103 0.851013 0.091803 Ca\n0.289439 0.026399 0.996153 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.667514 0.350788 0.589401 Ca\n0.968432 0.375703 0.104006 Ca\n0.951063 0.375762 0.603122 Ca\n0.696565 0.976557 0.723188 Ca\n0.275535 0.030898 0.763211 Ca\n0.332486 0.649212 0.410599 Ca\n0.724465 0.969102 0.236789 Ca\n0.785915 0.534585 0.758702 Ca\n0.354312 0.652578 0.152723 Ca\n0.537510 0.150811 0.415419 Ca\n0.500000 0.500000 0.500000 Ca\n0.031568 0.624297 0.895994 Ca\n0.048937 0.624238 0.396878 Ca\n0.154126 0.830595 0.834371 Ca\n0.350518 0.665629 0.918094 Ca\n0.506469 0.495636 0.752698 Si\n0.126050 0.216877 0.678431 Si\n0.191366 0.449069 0.497471 Si\n0.873950 0.783123 0.321569 Si\n0.800119 0.546336 0.018456 Si\n0.160214 0.818152 0.079002 Si\n0.829802 0.165986 0.416516 Si\n0.473866 0.871643 0.343909 Si\n0.152740 0.204554 0.181460 Si\n0.493531 0.504364 0.247302 Si\n0.475907 0.878043 0.844071 Si\n0.199881 0.453664 0.981544 Si\n0.524093 0.121957 0.155929 Si\n0.839786 0.181848 0.920998 Si\n0.526134 0.128357 0.656091 Si\n0.808634 0.550931 0.502529 Si\n0.847260 0.795446 0.818540 Si\n0.170198 0.834014 0.583484 Si\n0.895888 0.999955 0.140303 O\n0.581897 0.516026 0.660767 O\n0.179828 0.758915 0.473974 O\n0.495544 0.324267 0.944825 O\n0.160810 0.886467 0.192299 O\n0.890549 0.526223 0.097764 O\n0.048605 0.732183 0.058920 O\n0.109451 0.473777 0.902236 O\n0.281819 0.918892 0.605382 O\n0.144970 0.472982 0.089724 O\n0.948302 0.105731 0.402550 O\n0.558049 0.338041 0.451236 O\n0.967181 0.738150 0.805353 O\n0.820172 0.241085 0.526026 O\n0.347069 0.920092 0.851965 O\n0.839190 0.113533 0.807701 O\n0.611755 0.446062 0.239087 O\n0.488405 0.807515 0.733001 O\n0.504456 0.675733 0.055175 O\n0.174391 0.526538 0.604417 O\n0.859782 0.852447 0.244803 O\n0.222325 0.643057 0.269007 O\n0.511852 0.191697 0.078429 O\n0.585117 0.535718 0.853485 O\n0.387560 0.137046 0.675255 O\n0.827354 0.232514 0.335759 O\n0.388245 0.553938 0.760913 O\n0.862824 0.858695 0.430261 O\n0.147202 0.893221 0.006579 O\n0.772725 0.688755 0.302134 O\n0.396908 0.831992 0.243186 O\n0.802450 0.334418 0.181742 O\n0.855030 0.527018 0.910276 O\n0.443470 0.989569 0.390060 O\n0.313115 0.531394 0.982647 O\n0.686885 0.468606 0.017353 O\n0.840078 0.014611 0.608077 O\n0.951395 0.267817 0.941080 O\n0.825609 0.473462 0.395583 O\n0.777675 0.356943 0.730993 O\n0.197550 0.665582 0.818258 O\n0.684013 0.598732 0.501568 O\n0.663092 0.823412 0.566730 O\n0.414883 0.464282 0.146515 O\n0.652931 0.079908 0.148035 O\n0.999721 0.735889 0.307453 O\n0.991035 0.505427 0.741011 O\n0.718181 0.081108 0.394618 O\n0.140218 0.147553 0.755197 O\n0.603092 0.168008 0.756814 O\n0.480284 0.372204 0.733929 O\n0.233066 0.335746 0.948721 O\n0.578510 0.973378 0.869535 O\n0.842427 0.860146 0.933552 O\n0.333377 0.145102 0.906459 O\n0.852798 0.106779 0.993421 O\n0.720813 0.238547 0.942036 O\n0.000279 0.264111 0.692547 O\n0.157573 0.139854 0.066448 O\n0.085483 0.356140 0.472414 O\n0.766934 0.664254 0.051279 O\n0.182678 0.511303 0.413715 O\n0.418103 0.483974 0.339233 O\n0.104112 0.000045 0.859697 O\n0.158439 0.129997 0.254978 O\n0.421490 0.026622 0.130465 O\n0.488148 0.808303 0.921571 O\n0.008965 0.494573 0.258989 O\n0.817322 0.488697 0.586285 O\n0.519716 0.627796 0.266071 O\n0.556530 0.010431 0.609940 O\n0.051698 0.894269 0.597450 O\n0.511595 0.192485 0.266999 O\n0.159922 0.985389 0.391923 O\n0.227275 0.311245 0.697866 O\n0.172646 0.767486 0.664241 O\n0.441951 0.661959 0.548764 O\n0.261895 0.291724 0.207391 O\n0.137176 0.141305 0.569739 O\n0.032819 0.261850 0.194647 O\n0.841561 0.870003 0.745022 O\n0.439957 0.802949 0.419951 O\n0.612440 0.862954 0.324745 O\n0.738105 0.708276 0.792609 O\n0.914517 0.643860 0.527586 O\n0.315987 0.401268 0.498432 O\n0.279187 0.761453 0.057964 O\n0.666623 0.854898 0.093541 O\n0.336908 0.176588 0.433270 O\n0.560043 0.197051 0.580049 O\n",
"nsites": 162,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.0578100417870067,
"density_atomic": 0.07258829846205536,
"volume": 2231.764670509304,
"volume_molar": 8.296296906791389,
"formula_full": "Ca54 Si18 O90",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
"energy": -1205.0846278,
"energy_per_atom": -7.438793998765432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1143.2546278,
"band_gap": 3.9851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.643000Z",
"spacegroup": 2
},
{
"id": "mp-651710",
"created_at": "2022-09-04T14:46:06.024131Z",
"structure_string": "Ce40 Ti22 S88 O12\n1.0\n10.311134 0.000000 0.000000\n0.000000 14.155260 0.000000\n0.000000 0.000000 22.441072\nCe Ti S O\n40 22 88 12\ndirect\n0.668948 0.945688 0.469262 Ce\n0.381420 0.750000 0.531890 Ce\n0.951113 0.040192 0.160741 Ce\n0.933640 0.750000 0.968749 Ce\n0.636306 0.536814 0.835123 Ce\n0.066360 0.250000 0.468749 Ce\n0.363694 0.036814 0.164877 Ce\n0.632274 0.250000 0.660423 Ce\n0.636306 0.963186 0.664877 Ce\n0.955571 0.750000 0.341067 Ce\n0.618580 0.250000 0.468110 Ce\n0.951113 0.459808 0.339259 Ce\n0.636306 0.963186 0.835123 Ce\n0.632274 0.250000 0.839577 Ce\n0.618580 0.250000 0.031890 Ce\n0.636306 0.536814 0.664877 Ce\n0.363694 0.463186 0.335123 Ce\n0.933640 0.750000 0.531251 Ce\n0.381420 0.750000 0.968110 Ce\n0.367726 0.750000 0.160423 Ce\n0.668948 0.945688 0.030738 Ce\n0.066360 0.250000 0.031251 Ce\n0.331052 0.054312 0.530738 Ce\n0.048887 0.540192 0.839259 Ce\n0.668948 0.554312 0.469262 Ce\n0.331052 0.445688 0.969262 Ce\n0.044429 0.250000 0.841067 Ce\n0.951113 0.040192 0.339259 Ce\n0.367726 0.750000 0.339577 Ce\n0.048887 0.959808 0.660741 Ce\n0.048887 0.959808 0.839259 Ce\n0.951113 0.459808 0.160741 Ce\n0.363694 0.463186 0.164877 Ce\n0.955571 0.750000 0.158933 Ce\n0.044429 0.250000 0.658933 Ce\n0.331052 0.445688 0.530738 Ce\n0.363694 0.036814 0.335123 Ce\n0.048887 0.540192 0.660741 Ce\n0.668948 0.554312 0.030738 Ce\n0.331052 0.054312 0.969262 Ce\n0.333677 0.133974 0.750000 Ti\n0.845351 0.116371 0.562237 Ti\n0.337638 0.901746 0.750000 Ti\n0.154649 0.883629 0.437763 Ti\n0.154649 0.616371 0.437763 Ti\n0.860586 0.250000 0.250000 Ti\n0.845351 0.116371 0.937763 Ti\n0.662362 0.401746 0.250000 Ti\n0.662362 0.098254 0.250000 Ti\n0.139414 0.750000 0.750000 Ti\n0.541436 0.750000 0.750000 Ti\n0.337638 0.598254 0.750000 Ti\n0.458564 0.250000 0.250000 Ti\n0.845351 0.383629 0.937763 Ti\n0.333677 0.366026 0.750000 Ti\n0.839097 0.750000 0.750000 Ti\n0.154649 0.616371 0.062237 Ti\n0.160903 0.250000 0.250000 Ti\n0.666323 0.633974 0.250000 Ti\n0.845351 0.383629 0.562237 Ti\n0.666323 0.866026 0.250000 Ti\n0.154649 0.883629 0.062237 Ti\n0.571076 0.115628 0.750000 S\n0.320878 0.250000 0.333315 S\n0.502534 0.909882 0.934196 S\n0.916176 0.613623 0.428839 S\n0.396772 0.879481 0.430646 S\n0.163550 0.436241 0.424593 S\n0.497466 0.409882 0.065804 S\n0.916176 0.613623 0.071161 S\n0.160819 0.618299 0.171165 S\n0.836411 0.380913 0.047709 S\n0.160819 0.881701 0.328835 S\n0.916176 0.886377 0.428839 S\n0.661911 0.250000 0.318802 S\n0.155754 0.422761 0.250000 S\n0.396772 0.620519 0.069354 S\n0.899362 0.884682 0.250000 S\n0.836450 0.936241 0.924593 S\n0.836411 0.380913 0.452291 S\n0.396772 0.620519 0.430646 S\n0.160819 0.618299 0.328835 S\n0.502534 0.590118 0.934196 S\n0.333413 0.490547 0.668561 S\n0.327679 0.250000 0.509650 S\n0.163588 0.880913 0.952291 S\n0.839181 0.118299 0.828835 S\n0.666587 0.990547 0.168561 S\n0.836411 0.119087 0.047709 S\n0.497466 0.090118 0.065804 S\n0.672321 0.750000 0.490350 S\n0.100638 0.384682 0.750000 S\n0.666587 0.509453 0.331439 S\n0.003384 0.250000 0.335510 S\n0.333413 0.490547 0.831439 S\n0.502534 0.590118 0.565804 S\n0.083824 0.386377 0.571161 S\n0.836450 0.936241 0.575407 S\n0.163550 0.063759 0.424593 S\n0.571076 0.384372 0.750000 S\n0.163550 0.436241 0.075407 S\n0.100638 0.115318 0.750000 S\n0.899362 0.615318 0.250000 S\n0.502534 0.909882 0.565804 S\n0.603228 0.379481 0.930646 S\n0.337799 0.250000 0.670371 S\n0.160819 0.881701 0.171165 S\n0.839181 0.381701 0.828835 S\n0.333413 0.009453 0.831439 S\n0.836411 0.119087 0.452291 S\n0.163588 0.880913 0.547709 S\n0.497466 0.090118 0.434196 S\n0.836450 0.563759 0.924593 S\n0.603228 0.120519 0.930646 S\n0.679122 0.750000 0.833315 S\n0.396772 0.879481 0.069354 S\n0.338089 0.750000 0.681198 S\n0.083824 0.386377 0.928839 S\n0.163588 0.619087 0.547709 S\n0.155754 0.077239 0.250000 S\n0.839181 0.118299 0.671165 S\n0.662201 0.750000 0.170371 S\n0.844246 0.577239 0.750000 S\n0.083824 0.113623 0.928839 S\n0.916176 0.886377 0.071161 S\n0.661911 0.250000 0.181198 S\n0.996616 0.750000 0.835510 S\n0.003384 0.250000 0.164490 S\n0.666587 0.990547 0.331439 S\n0.428924 0.615628 0.250000 S\n0.333413 0.009453 0.668561 S\n0.320878 0.250000 0.166685 S\n0.996616 0.750000 0.664490 S\n0.083824 0.113623 0.571161 S\n0.672321 0.750000 0.009650 S\n0.327679 0.250000 0.990350 S\n0.163588 0.619087 0.952291 S\n0.338089 0.750000 0.818802 S\n0.679122 0.750000 0.666685 S\n0.428924 0.884372 0.250000 S\n0.603228 0.120519 0.569354 S\n0.666587 0.509453 0.168561 S\n0.836450 0.563759 0.575407 S\n0.662201 0.750000 0.329629 S\n0.497466 0.409882 0.434196 S\n0.603228 0.379481 0.569354 S\n0.839181 0.381701 0.671165 S\n0.844246 0.922761 0.750000 S\n0.337799 0.250000 0.829629 S\n0.163550 0.063759 0.075407 S\n0.142389 0.750000 0.438085 O\n0.854107 0.109335 0.250000 O\n0.530296 0.608480 0.750000 O\n0.469704 0.108480 0.250000 O\n0.857611 0.250000 0.938085 O\n0.530296 0.891520 0.750000 O\n0.142389 0.750000 0.061915 O\n0.145893 0.890665 0.750000 O\n0.854107 0.390665 0.250000 O\n0.857611 0.250000 0.561915 O\n0.145893 0.609335 0.750000 O\n0.469704 0.391520 0.250000 O\n",
"nsites": 162,
"nelements": 4,
"elements": [
"Ce",
"Ti",
"S",
"O"
],
"chemical_system": "Ce-O-S-Ti",
"density": 4.90311145866173,
"density_atomic": 0.04945920528447656,
"volume": 3275.4266686700257,
"volume_molar": 12.1759755850548,
"formula_full": "Ce40 Ti22 S88 O12",
"formula_reduced": "Ce20Ti11(S22O3)2",
"formula_anonymous": "A6B11C20D44",
"energy": -1204.80428138,
"energy_per_atom": -7.4370634653086425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1152.29628138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.7021148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.605000Z",
"spacegroup": 59
},
{
"id": "mp-1204301",
"created_at": "2022-09-04T14:42:42.670917Z",
"structure_string": "Co8 H104 N48 O52\n1.0\n7.876540 0.000000 0.000000\n0.000000 24.046428 0.000000\n-7.781902 0.000000 11.299274\nCo H N O\n8 104 48 52\ndirect\n0.682873 0.395823 0.262771 Co\n0.682873 0.104177 0.762771 Co\n0.317127 0.604177 0.737229 Co\n0.317127 0.895823 0.237229 Co\n0.852645 0.404118 0.767536 Co\n0.852645 0.095882 0.267536 Co\n0.147355 0.595882 0.232464 Co\n0.147355 0.904118 0.732464 Co\n0.609481 0.291247 0.297920 H\n0.609481 0.208753 0.797920 H\n0.390519 0.708753 0.702080 H\n0.390519 0.791247 0.202080 H\n0.797468 0.292856 0.277529 H\n0.797468 0.207144 0.777529 H\n0.202532 0.707144 0.722471 H\n0.202532 0.792856 0.222471 H\n0.550875 0.295826 0.163845 H\n0.550875 0.204174 0.663845 H\n0.449125 0.704174 0.836155 H\n0.449125 0.795826 0.336155 H\n0.799646 0.378249 0.114504 H\n0.799646 0.121751 0.614504 H\n0.200354 0.621751 0.885496 H\n0.200354 0.878249 0.385496 H\n0.996108 0.371499 0.253005 H\n0.996108 0.128501 0.753005 H\n0.003892 0.628501 0.746995 H\n0.003892 0.871499 0.246995 H\n0.924176 0.434443 0.195084 H\n0.924176 0.065557 0.695084 H\n0.075824 0.565557 0.804916 H\n0.075824 0.934443 0.304916 H\n0.048886 0.427021 0.453258 H\n0.048886 0.072979 0.953258 H\n0.951114 0.572979 0.546742 H\n0.951114 0.927021 0.046742 H\n0.002323 0.362114 0.471441 H\n0.002323 0.137886 0.971441 H\n0.997677 0.637886 0.528559 H\n0.997677 0.862114 0.028559 H\n0.894536 0.413589 0.496823 H\n0.894536 0.086411 0.996823 H\n0.105464 0.586411 0.503177 H\n0.105464 0.913589 0.003177 H\n0.374070 0.434434 0.285529 H\n0.374070 0.065566 0.785529 H\n0.625930 0.565566 0.714471 H\n0.625930 0.934434 0.214471 H\n0.532024 0.395606 0.399202 H\n0.532024 0.104394 0.899202 H\n0.467976 0.604394 0.600798 H\n0.467976 0.895606 0.100798 H\n0.364744 0.366174 0.271952 H\n0.364744 0.133826 0.771952 H\n0.635256 0.633826 0.728048 H\n0.635256 0.866174 0.228048 H\n0.447388 0.422805 0.617934 H\n0.447388 0.077195 0.117934 H\n0.552612 0.577195 0.382066 H\n0.552612 0.922805 0.882066 H\n0.504767 0.435481 0.750573 H\n0.504767 0.064519 0.250573 H\n0.495233 0.564519 0.249427 H\n0.495233 0.935481 0.749427 H\n0.470124 0.370884 0.702456 H\n0.470124 0.129116 0.202456 H\n0.529876 0.629116 0.297544 H\n0.529876 0.870884 0.797544 H\n0.175831 0.371743 0.764599 H\n0.175831 0.128257 0.264599 H\n0.824169 0.628257 0.235401 H\n0.824169 0.871743 0.735401 H\n0.264392 0.395907 0.897363 H\n0.264392 0.104093 0.397363 H\n0.735608 0.604093 0.102637 H\n0.735608 0.895907 0.602637 H\n0.207031 0.439367 0.791297 H\n0.207031 0.060633 0.291297 H\n0.792969 0.560633 0.208703 H\n0.792969 0.939367 0.708703 H\n0.105882 0.411376 0.003359 H\n0.105882 0.088624 0.503359 H\n0.894118 0.588624 0.996641 H\n0.894118 0.911376 0.496641 H\n0.898466 0.374315 0.967394 H\n0.898466 0.125685 0.467394 H\n0.101534 0.625685 0.032606 H\n0.101534 0.874315 0.532606 H\n0.887077 0.442438 0.961677 H\n0.887077 0.057562 0.461677 H\n0.112923 0.557562 0.038323 H\n0.112923 0.942438 0.538323 H\n0.773312 0.302948 0.670824 H\n0.773312 0.197052 0.170824 H\n0.226688 0.697052 0.329176 H\n0.226688 0.802948 0.829176 H\n0.749424 0.302706 0.782688 H\n0.749424 0.197294 0.282688 H\n0.250576 0.697294 0.217312 H\n0.250576 0.802706 0.717312 H\n0.981805 0.297981 0.809002 H\n0.981805 0.202019 0.309002 H\n0.018195 0.702019 0.190998 H\n0.018195 0.797981 0.690998 H\n0.809565 0.283557 0.012532 H\n0.809565 0.216443 0.512532 H\n0.190435 0.716443 0.987468 H\n0.190435 0.783557 0.487468 H\n0.578140 0.301990 0.943806 H\n0.578140 0.198010 0.443806 H\n0.421860 0.698010 0.056194 H\n0.421860 0.801990 0.556194 H\n0.655694 0.308933 0.248832 N\n0.655694 0.191067 0.748832 N\n0.344306 0.691067 0.751168 N\n0.344306 0.808933 0.251168 N\n0.870220 0.396039 0.197063 N\n0.870220 0.103961 0.697063 N\n0.129780 0.603961 0.802937 N\n0.129780 0.896039 0.302937 N\n0.936984 0.400755 0.442368 N\n0.936984 0.099245 0.942368 N\n0.063016 0.599245 0.557632 N\n0.063016 0.900755 0.057632 N\n0.463157 0.399354 0.309915 N\n0.463157 0.100646 0.809915 N\n0.536843 0.600646 0.690085 N\n0.536843 0.899354 0.190085 N\n0.532376 0.408528 0.703162 N\n0.532376 0.091472 0.203162 N\n0.467624 0.591472 0.296838 N\n0.467624 0.908528 0.796838 N\n0.159730 0.403348 0.808982 N\n0.159730 0.096652 0.308982 N\n0.840270 0.596652 0.191018 N\n0.840270 0.903348 0.691018 N\n0.948749 0.408849 0.946351 N\n0.948749 0.091151 0.446351 N\n0.051251 0.591151 0.053649 N\n0.051251 0.908849 0.553649 N\n0.839392 0.316637 0.755846 N\n0.839392 0.183363 0.255846 N\n0.160608 0.683363 0.244154 N\n0.160608 0.816637 0.744154 N\n0.454441 0.477177 0.107888 N\n0.454441 0.022823 0.607888 N\n0.545559 0.522823 0.892112 N\n0.545559 0.977177 0.392112 N\n0.773761 0.483987 0.613181 N\n0.773761 0.016013 0.113181 N\n0.226239 0.516013 0.386819 N\n0.226239 0.983987 0.886819 N\n0.299154 0.275522 0.422502 N\n0.299154 0.224478 0.922502 N\n0.700846 0.724478 0.577498 N\n0.700846 0.775522 0.077498 N\n0.165066 0.239407 0.134593 N\n0.165066 0.260593 0.634593 N\n0.834934 0.760593 0.865407 N\n0.834934 0.739407 0.365407 N\n0.614811 0.490081 0.209833 O\n0.614811 0.009919 0.709833 O\n0.385189 0.509919 0.790167 O\n0.385189 0.990081 0.290167 O\n0.415868 0.424923 0.086439 O\n0.415868 0.075077 0.586439 O\n0.584132 0.575077 0.913561 O\n0.584132 0.924923 0.413561 O\n0.340207 0.513012 0.034215 O\n0.340207 0.986988 0.534215 O\n0.659793 0.486988 0.965785 O\n0.659793 0.013012 0.465785 O\n0.833338 0.495719 0.719434 O\n0.833338 0.004281 0.219434 O\n0.166662 0.504281 0.280566 O\n0.166662 0.995719 0.780566 O\n0.751967 0.432179 0.586156 O\n0.751967 0.067821 0.086156 O\n0.248033 0.567821 0.413844 O\n0.248033 0.932179 0.913844 O\n0.739910 0.520675 0.540311 O\n0.739910 0.979325 0.040311 O\n0.260090 0.479325 0.459689 O\n0.260090 0.020675 0.959689 O\n0.129568 0.301938 0.374089 O\n0.129568 0.198062 0.874089 O\n0.870432 0.698062 0.625911 O\n0.870432 0.801938 0.125911 O\n0.467970 0.301339 0.472989 O\n0.467970 0.198661 0.972989 O\n0.532030 0.698661 0.527011 O\n0.532030 0.801339 0.027011 O\n0.296681 0.222349 0.419296 O\n0.296681 0.277651 0.919296 O\n0.703319 0.777651 0.580704 O\n0.703319 0.722349 0.080704 O\n0.198866 0.291194 0.144999 O\n0.198866 0.208806 0.644999 O\n0.801134 0.708806 0.855001 O\n0.801134 0.791194 0.355001 O\n0.979293 0.221434 0.073078 O\n0.979293 0.278566 0.573078 O\n0.020707 0.778566 0.926922 O\n0.020707 0.721434 0.426922 O\n0.313254 0.204980 0.184521 O\n0.313254 0.295020 0.684521 O\n0.686746 0.795020 0.815479 O\n0.686746 0.704980 0.315479 O\n0.716740 0.316063 0.973940 O\n0.716740 0.183937 0.473940 O\n0.283260 0.683937 0.026060 O\n0.283260 0.816063 0.526060 O\n",
"nsites": 212,
"nelements": 4,
"elements": [
"Co",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O",
"density": 1.6143484465634805,
"density_atomic": 0.09906021474905019,
"volume": 2140.1124612647045,
"volume_molar": 6.0792728697953295,
"formula_full": "Co8 H104 N48 O52",
"formula_reduced": "Co2H26N12O13",
"formula_anonymous": "A2B12C13D26",
"energy": -1204.75816965,
"energy_per_atom": -5.68282155495283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.93016965,
"band_gap": 2.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0421233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.664000Z",
"spacegroup": 14
},
{
"id": "mp-720461",
"created_at": "2022-09-04T14:46:29.046271Z",
"structure_string": "P12 H88 C12 N36 O44\n1.0\n15.259783 0.000000 0.000000\n0.000000 10.836940 0.000000\n0.000000 1.595781 12.176913\nP H C N O\n12 88 12 36 44\ndirect\n0.455999 0.261174 0.860691 P\n0.044001 0.761174 0.360691 P\n0.544001 0.738826 0.139309 P\n0.955999 0.238826 0.639309 P\n0.385974 0.113639 0.698558 P\n0.114026 0.613639 0.198558 P\n0.614026 0.886361 0.301442 P\n0.885974 0.386361 0.801442 P\n0.369221 0.380870 0.661509 P\n0.130779 0.880870 0.161509 P\n0.630779 0.619130 0.338491 P\n0.869221 0.119130 0.838491 P\n0.292198 0.527511 0.174571 H\n0.207802 0.027511 0.674571 H\n0.707802 0.472489 0.825429 H\n0.792198 0.972489 0.325429 H\n0.378817 0.609144 0.156247 H\n0.121183 0.109144 0.656247 H\n0.621183 0.390856 0.843753 H\n0.878817 0.890856 0.343753 H\n0.313668 0.972727 0.175987 H\n0.186332 0.472727 0.675987 H\n0.686332 0.027273 0.824013 H\n0.813668 0.527273 0.324013 H\n0.402003 0.908914 0.147460 H\n0.097997 0.408914 0.647460 H\n0.597997 0.091086 0.852540 H\n0.902003 0.591086 0.352540 H\n0.115614 0.302053 0.480061 H\n0.384386 0.802053 0.980061 H\n0.884386 0.697947 0.519939 H\n0.615614 0.197947 0.019939 H\n0.157458 0.398670 0.365020 H\n0.342542 0.898670 0.865020 H\n0.842542 0.601330 0.634980 H\n0.657458 0.101330 0.134980 H\n0.355375 0.526033 0.858112 H\n0.144625 0.026033 0.358112 H\n0.644625 0.473967 0.141888 H\n0.855375 0.973967 0.641888 H\n0.367195 0.578292 0.985702 H\n0.132805 0.078292 0.485702 H\n0.632805 0.421708 0.014298 H\n0.867195 0.921708 0.514298 H\n0.318266 0.817669 0.705980 H\n0.181734 0.317669 0.205980 H\n0.681734 0.182331 0.294020 H\n0.818266 0.682331 0.794020 H\n0.311122 0.653350 0.707895 H\n0.188878 0.153350 0.207895 H\n0.688878 0.346650 0.292105 H\n0.811122 0.846650 0.792105 H\n0.418151 0.363071 0.415889 H\n0.081849 0.863071 0.915889 H\n0.581849 0.636929 0.584111 H\n0.918151 0.136929 0.084111 H\n0.098778 0.924235 0.777179 H\n0.401222 0.424235 0.277179 H\n0.901222 0.075765 0.222821 H\n0.598778 0.575765 0.722821 H\n0.447104 0.144087 0.457356 H\n0.052896 0.644087 0.957356 H\n0.552896 0.855913 0.542644 H\n0.947104 0.355913 0.042644 H\n0.467398 0.059229 0.350311 H\n0.032602 0.559229 0.850311 H\n0.532602 0.940771 0.649689 H\n0.967398 0.440771 0.149689 H\n0.421556 0.303875 0.136820 H\n0.078444 0.803875 0.636820 H\n0.578444 0.696125 0.863180 H\n0.921556 0.196125 0.363180 H\n0.077850 0.643027 0.669613 H\n0.422150 0.143027 0.169613 H\n0.922150 0.356973 0.330387 H\n0.577850 0.856973 0.830387 H\n0.461779 0.741455 0.420098 H\n0.038221 0.241455 0.920098 H\n0.538221 0.258545 0.579902 H\n0.961779 0.758545 0.079902 H\n0.425398 0.593446 0.479351 H\n0.074602 0.093446 0.979351 H\n0.574602 0.406554 0.520649 H\n0.925398 0.906554 0.020649 H\n0.247301 0.870050 0.398531 H\n0.252699 0.370050 0.898531 H\n0.752699 0.129950 0.601469 H\n0.747301 0.629950 0.101469 H\n0.357094 0.897348 0.367313 H\n0.142906 0.397348 0.867313 H\n0.642906 0.102652 0.632687 H\n0.857094 0.602652 0.132687 H\n0.299692 0.182952 0.982911 H\n0.200308 0.682952 0.482911 H\n0.700308 0.817048 0.017089 H\n0.799692 0.317048 0.517089 H\n0.224473 0.062166 0.023958 H\n0.275527 0.562166 0.523958 H\n0.775527 0.937834 0.976042 H\n0.724473 0.437834 0.476042 H\n0.156201 0.213611 0.352747 C\n0.343799 0.713611 0.852747 C\n0.843799 0.786389 0.647253 C\n0.656201 0.286389 0.147253 C\n0.431708 0.240301 0.301345 C\n0.068292 0.740301 0.801345 C\n0.568292 0.759699 0.698655 C\n0.931708 0.259699 0.198655 C\n0.329209 0.725385 0.449225 C\n0.170791 0.225385 0.949225 C\n0.670791 0.274615 0.550775 C\n0.829209 0.774615 0.050775 C\n0.149373 0.312175 0.407532 N\n0.350627 0.812175 0.907532 N\n0.850627 0.687825 0.592468 N\n0.649373 0.187825 0.092468 N\n0.140221 0.098641 0.402610 N\n0.359779 0.598641 0.902610 N\n0.859779 0.901359 0.597390 N\n0.640221 0.401359 0.097390 N\n0.319312 0.729739 0.746990 N\n0.180688 0.229739 0.246990 N\n0.680688 0.270261 0.253010 N\n0.819312 0.770261 0.753010 N\n0.420636 0.351515 0.334350 N\n0.079364 0.851515 0.834350 N\n0.579364 0.648485 0.665650 N\n0.920636 0.148485 0.165650 N\n0.057712 0.638047 0.875114 N\n0.442288 0.138047 0.375114 N\n0.942288 0.361953 0.124886 N\n0.557712 0.861953 0.624886 N\n0.066214 0.729121 0.693575 N\n0.433786 0.229121 0.193575 N\n0.933786 0.270879 0.306425 N\n0.566214 0.770879 0.806425 N\n0.088232 0.184332 0.950966 N\n0.411768 0.684332 0.450966 N\n0.911768 0.815668 0.049034 N\n0.588232 0.315668 0.549034 N\n0.311206 0.844991 0.411862 N\n0.188794 0.344991 0.911862 N\n0.688794 0.155009 0.588138 N\n0.811206 0.655009 0.088138 N\n0.236538 0.150283 0.988028 N\n0.263462 0.650283 0.488028 N\n0.763462 0.849717 0.011972 N\n0.736538 0.349717 0.511972 N\n0.552171 0.245681 0.886718 O\n0.947829 0.745681 0.386718 O\n0.447829 0.754319 0.113282 O\n0.052171 0.254319 0.613282 O\n0.392873 0.298817 0.943653 O\n0.107127 0.798817 0.443653 O\n0.607127 0.701183 0.056347 O\n0.892873 0.201183 0.556347 O\n0.420686 0.131982 0.820951 O\n0.079314 0.631982 0.320951 O\n0.579314 0.868018 0.179049 O\n0.920686 0.368018 0.679049 O\n0.328830 0.240961 0.667060 O\n0.171170 0.740961 0.167060 O\n0.671170 0.759039 0.332940 O\n0.828830 0.259039 0.832940 O\n0.463004 0.112968 0.622120 O\n0.036996 0.612968 0.122120 O\n0.536996 0.887032 0.377880 O\n0.963004 0.387032 0.877880 O\n0.322573 0.007142 0.712630 O\n0.177427 0.507142 0.212630 O\n0.677427 0.992858 0.287370 O\n0.822573 0.492858 0.787370 O\n0.450975 0.357887 0.746897 O\n0.049025 0.857887 0.246897 O\n0.549025 0.642113 0.253103 O\n0.950975 0.142113 0.753103 O\n0.198172 0.961833 0.207111 O\n0.301828 0.461833 0.707111 O\n0.801828 0.038167 0.792889 O\n0.698172 0.538167 0.292889 O\n0.094132 0.922241 0.049652 O\n0.405868 0.422241 0.549652 O\n0.905868 0.077759 0.950348 O\n0.594132 0.577759 0.450348 O\n0.355427 0.524453 0.156423 O\n0.144573 0.024453 0.656423 O\n0.644573 0.475547 0.843577 O\n0.855427 0.975547 0.343577 O\n0.376833 0.988348 0.163049 O\n0.123167 0.488348 0.663049 O\n0.623167 0.011652 0.836951 O\n0.876833 0.511652 0.336951 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.4948213305275393,
"density_atomic": 0.09534743160798646,
"volume": 2013.6882217173195,
"volume_molar": 6.3159968322582225,
"formula_full": "P12 H88 C12 N36 O44",
"formula_reduced": "P3H22C3N9O11",
"formula_anonymous": "A3B3C9D11E22",
"energy": -1204.71039276,
"energy_per_atom": -6.274533295625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1161.48639276,
"band_gap": 5.0764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.423000Z",
"spacegroup": 14
},
{
"id": "mp-1229190",
"created_at": "2022-09-04T14:42:17.379344Z",
"structure_string": "Ba1 Ca3 Zr16 P24 O96\n1.0\n8.935662 0.000000 0.000000\n-4.467665 15.036518 0.000000\n0.000074 -3.522714 15.913688\nBa Ca Zr P O\n1 3 16 24 96\ndirect\n0.500000 0.500000 0.000000 Ba\n0.749958 0.999819 0.749839 Ca\n0.000000 0.500000 0.500000 Ca\n0.250042 0.000181 0.250161 Ca\n0.462104 0.424240 0.189493 Zr\n0.712671 0.926619 0.936436 Zr\n0.212573 0.925350 0.436607 Zr\n0.963238 0.424863 0.684805 Zr\n0.787427 0.074650 0.563393 Zr\n0.036762 0.575137 0.315195 Zr\n0.537896 0.575760 0.810507 Zr\n0.287329 0.073381 0.063564 Zr\n0.589930 0.679901 0.550374 Zr\n0.840070 0.179934 0.300398 Zr\n0.339575 0.179468 0.800275 Zr\n0.090075 0.679969 0.050794 Zr\n0.660425 0.820532 0.199725 Zr\n0.909925 0.320031 0.949206 Zr\n0.410070 0.320099 0.449626 Zr\n0.159930 0.820066 0.699602 Zr\n0.250741 0.727214 0.492760 P\n0.500589 0.226323 0.242924 P\n0.000669 0.227083 0.742516 P\n0.753544 0.729460 0.991422 P\n0.659398 0.515605 0.387652 P\n0.909053 0.015509 0.136746 P\n0.409076 0.015450 0.636812 P\n0.156176 0.516390 0.884838 P\n0.900815 0.878422 0.568315 P\n0.149852 0.378261 0.318903 P\n0.651799 0.377486 0.815312 P\n0.400974 0.878238 0.068285 P\n0.999331 0.772917 0.257484 P\n0.246456 0.270540 0.008578 P\n0.749259 0.272786 0.507240 P\n0.499411 0.773677 0.757076 P\n0.590924 0.984550 0.363188 P\n0.843824 0.483610 0.115162 P\n0.340602 0.484395 0.612348 P\n0.090947 0.984491 0.863254 P\n0.348201 0.622514 0.184688 P\n0.599026 0.121762 0.931715 P\n0.099185 0.121578 0.431685 P\n0.850148 0.621739 0.681097 P\n0.003903 0.131532 0.357622 O\n0.255820 0.630285 0.107919 O\n0.754095 0.631795 0.607284 O\n0.503690 0.131745 0.857687 O\n0.816278 0.257187 0.420411 O\n0.066311 0.757085 0.170503 O\n0.566387 0.757641 0.670210 O\n0.317171 0.258955 0.922159 O\n0.658871 0.069174 0.326390 O\n0.905593 0.568065 0.076758 O\n0.408903 0.569353 0.576048 O\n0.159073 0.069340 0.826611 O\n0.245905 0.368205 0.392716 O\n0.496310 0.868255 0.142313 O\n0.996097 0.868468 0.642378 O\n0.744180 0.369715 0.892081 O\n0.433613 0.242359 0.329790 O\n0.682829 0.741045 0.077841 O\n0.183722 0.742813 0.579589 O\n0.933689 0.242915 0.829497 O\n0.591097 0.430647 0.423952 O\n0.840927 0.930660 0.173389 O\n0.341129 0.930826 0.673610 O\n0.094407 0.431935 0.923242 O\n0.771378 0.789910 0.531810 O\n0.020960 0.289747 0.282080 O\n0.521898 0.288615 0.781412 O\n0.271394 0.789608 0.031973 O\n0.421077 0.724956 0.499334 O\n0.671013 0.224485 0.249475 O\n0.170949 0.224787 0.749653 O\n0.922833 0.726047 0.000031 O\n0.614328 0.598564 0.436465 O\n0.864196 0.098359 0.186181 O\n0.364192 0.098362 0.686126 O\n0.111641 0.598337 0.936343 O\n0.478102 0.711385 0.218588 O\n0.728606 0.210392 0.968027 O\n0.228622 0.210090 0.468190 O\n0.979040 0.710253 0.717920 O\n0.829051 0.775213 0.250347 O\n0.077167 0.273953 0.999969 O\n0.578923 0.275044 0.500666 O\n0.328987 0.775515 0.750525 O\n0.635808 0.901638 0.313874 O\n0.888359 0.401663 0.063657 O\n0.385672 0.401436 0.563535 O\n0.135804 0.901641 0.813819 O\n0.102628 0.866887 0.309221 O\n0.345523 0.360829 0.066533 O\n0.852402 0.366693 0.558806 O\n0.602686 0.867337 0.809201 O\n0.408742 0.963150 0.357544 O\n0.662740 0.459095 0.115593 O\n0.158828 0.463181 0.606766 O\n0.908907 0.963460 0.857451 O\n0.423632 0.543931 0.158002 O\n0.675765 0.044471 0.897747 O\n0.175578 0.043941 0.397939 O\n0.926035 0.544092 0.647393 O\n0.147598 0.633307 0.441194 O\n0.397314 0.132663 0.190799 O\n0.897372 0.133113 0.690779 O\n0.654477 0.639171 0.933467 O\n0.841172 0.536819 0.393234 O\n0.091093 0.036540 0.142549 O\n0.591258 0.036850 0.642456 O\n0.337260 0.540905 0.884407 O\n0.824422 0.956059 0.602061 O\n0.073965 0.455908 0.352607 O\n0.576368 0.456069 0.841998 O\n0.324235 0.955529 0.102253 O\n0.995679 0.303634 0.696840 O\n0.245017 0.803861 0.447039 O\n0.495007 0.302738 0.197435 O\n0.749296 0.807797 0.948233 O\n0.091901 0.496736 0.792710 O\n0.348612 0.997180 0.543642 O\n0.599776 0.497415 0.294797 O\n0.848664 0.997450 0.043748 O\n0.761247 0.401038 0.744791 O\n0.008769 0.903960 0.497101 O\n0.257237 0.403756 0.247937 O\n0.508441 0.903914 0.997050 O\n0.250704 0.192203 0.051767 O\n0.504993 0.697262 0.802565 O\n0.754983 0.196139 0.552961 O\n0.004321 0.696366 0.303160 O\n0.151336 0.002550 0.956252 O\n0.400224 0.502585 0.705203 O\n0.651388 0.002820 0.456358 O\n0.908099 0.503264 0.207290 O\n0.491559 0.096086 0.002950 O\n0.742763 0.596244 0.752063 O\n0.991231 0.096040 0.502899 O\n0.238753 0.598962 0.255209 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P-Zr",
"density": 3.1036980709963213,
"density_atomic": 0.06547615757756346,
"volume": 2138.1828925155714,
"volume_molar": 9.197455963823373,
"formula_full": "Ba1 Ca3 Zr16 P24 O96",
"formula_reduced": "BaCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.65147674,
"energy_per_atom": -8.604653405285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.69947674,
"band_gap": 4.178100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3199871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.966000Z",
"spacegroup": 2
},
{
"id": "mp-1218319",
"created_at": "2022-09-04T14:39:38.053879Z",
"structure_string": "Sr1 Ca3 Zr16 P24 O96\n1.0\n8.933878 0.000091 -0.000042\n-4.466950 2.578978 7.687361\n4.466615 -28.369768 7.687499\nSr Ca Zr P O\n1 3 16 24 96\ndirect\n0.750000 0.250000 0.750000 Sr\n0.999973 -0.000017 0.000001 Ca\n0.250000 0.750000 0.250000 Ca\n0.500027 0.500017 0.499999 Ca\n0.699538 0.738971 0.339908 Zr\n0.949540 0.488994 0.589854 Zr\n0.199448 0.238769 0.839941 Zr\n0.449541 0.988964 0.089906 Zr\n0.050458 0.511035 0.410093 Zr\n0.300551 0.261230 0.660059 Zr\n0.550460 0.011005 0.910145 Zr\n0.800461 0.761028 0.160091 Zr\n0.063597 0.339932 0.212721 Zr\n0.313615 0.089941 0.462717 Zr\n0.563327 0.838695 0.712459 Zr\n0.813411 0.590158 0.962892 Zr\n0.686589 0.909842 0.537108 Zr\n0.936673 0.661305 0.787541 Zr\n0.186385 0.410059 0.037283 Zr\n0.436403 0.160068 0.287279 Zr\n0.394844 0.878419 0.363498 P\n0.644879 0.628235 0.613428 P\n0.895821 0.379545 0.863974 P\n0.144867 0.128437 0.113503 P\n0.014404 0.984071 0.257834 P\n0.264414 0.734084 0.507840 P\n0.513658 0.485215 0.757986 P\n0.764413 0.234123 0.007849 P\n0.893173 0.802758 0.439124 P\n0.144440 0.554334 0.688957 P\n0.393136 0.302773 0.939143 P\n0.643124 0.052759 0.189144 P\n0.355133 0.371563 0.386497 P\n0.604179 0.120455 0.636026 P\n0.855121 0.871765 0.886572 P\n0.105156 0.621581 0.136502 P\n0.735587 0.265877 0.492151 P\n0.986342 0.014785 0.742014 P\n0.235586 0.765916 0.992160 P\n0.485596 0.515929 0.242166 P\n0.856876 0.447241 0.310856 P\n0.106864 0.197227 0.560857 P\n0.355560 0.945666 0.811043 P\n0.606827 0.697242 0.060876 P\n0.080816 0.350748 0.565813 O\n0.331827 0.100669 0.815632 O\n0.580836 0.850798 0.065816 O\n0.830862 0.600818 0.315814 O\n0.766532 0.287101 0.629019 O\n0.017132 0.037972 0.878754 O\n0.267069 0.787856 0.128758 O\n0.517058 0.537845 0.378756 O\n0.797831 0.381965 0.534573 O\n0.046997 0.131957 0.784383 O\n0.297901 0.882064 0.034570 O\n0.547855 0.632079 0.284574 O\n0.669138 0.899182 0.184186 O\n0.919164 0.649202 0.434184 O\n0.168173 0.399331 0.684368 O\n0.419184 0.149252 0.934187 O\n0.982942 0.962155 0.121244 O\n0.232931 0.712144 0.371242 O\n0.482868 0.462028 0.621246 O\n0.733468 0.212899 0.870981 O\n0.952145 0.867921 0.215426 O\n0.202099 0.617936 0.465430 O\n0.453003 0.368043 0.715617 O\n0.702169 0.118035 0.965427 O\n0.845057 0.831964 0.394932 O\n0.095376 0.581875 0.644678 O\n0.345079 0.331902 0.894928 O\n0.595043 0.081919 0.144936 O\n0.559554 0.864338 0.362533 O\n0.809568 0.614081 0.612493 O\n0.059776 0.364087 0.862745 O\n0.309573 0.114361 0.112533 O\n0.878999 0.927628 0.299260 O\n0.129005 0.677654 0.549256 O\n0.377937 0.427290 0.799290 O\n0.628982 0.177583 0.049264 O\n0.904957 0.418081 0.355064 O\n0.154921 0.168098 0.605072 O\n0.404624 0.918125 0.855322 O\n0.654943 0.668036 0.105068 O\n0.190427 0.385639 0.387467 O\n0.440224 0.135913 0.637255 O\n0.690432 0.885919 0.887507 O\n0.940446 0.635662 0.137467 O\n0.871018 0.322417 0.450736 O\n0.122063 0.072710 0.700710 O\n0.370995 0.822346 0.950744 O\n0.621001 0.572372 0.200740 O\n0.359733 0.315042 0.433507 O\n0.605757 0.058912 0.682348 O\n0.859758 0.815272 0.933586 O\n0.109762 0.565063 0.183506 O\n0.569849 0.267010 0.481561 O\n0.819256 0.010573 0.730810 O\n0.069905 0.767075 0.981574 O\n0.319843 0.516992 0.231560 O\n0.006093 0.476511 0.272066 O\n0.256138 0.226498 0.522071 O\n0.501798 0.969270 0.772060 O\n0.756099 0.726615 0.022117 O\n0.390238 0.934937 0.316494 O\n0.640242 0.684728 0.566414 O\n0.894243 0.441088 0.817652 O\n0.140267 0.184958 0.066493 O\n0.180157 0.983008 0.268440 O\n0.430095 0.732925 0.518426 O\n0.680744 0.489427 0.769190 O\n0.930151 0.232990 0.018439 O\n0.743901 0.773385 0.477883 O\n0.998202 0.530730 0.727940 O\n0.243862 0.273502 0.977929 O\n0.493907 0.023489 0.227934 O\n0.146423 0.258615 0.151915 O\n0.396429 0.008594 0.401918 O\n0.646683 0.758225 0.651695 O\n0.896680 0.508561 0.902578 O\n0.056965 0.161874 0.248619 O\n0.306934 0.911880 0.498628 O\n0.555208 0.661874 0.748586 O\n0.806902 0.411858 0.998673 O\n0.809735 0.208420 0.202087 O\n0.059723 0.958431 0.452088 O\n0.311117 0.708876 0.701630 O\n0.559670 0.458464 0.952089 O\n0.603320 0.991439 0.597422 O\n0.853317 0.741775 0.848305 O\n0.103571 0.491406 0.098082 O\n0.353577 0.241385 0.348085 O\n0.693098 0.088142 0.501327 O\n0.944792 0.838126 0.751414 O\n0.193066 0.588120 0.001372 O\n0.443035 0.338126 0.251381 O\n0.940330 0.041536 0.547911 O\n0.188883 0.791124 0.798370 O\n0.440277 0.541569 0.047912 O\n0.690265 0.291580 0.297913 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sr-Zr",
"density": 3.083383205455075,
"density_atomic": 0.06586682771831141,
"volume": 2125.5008757781584,
"volume_molar": 9.142903899599531,
"formula_full": "Sr1 Ca3 Zr16 P24 O96",
"formula_reduced": "SrCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.51010369,
"energy_per_atom": -8.603643597785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.55810369,
"band_gap": 4.1966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.917000Z",
"spacegroup": 2
},
{
"id": "mp-558947",
"created_at": "2022-09-04T14:43:50.203472Z",
"structure_string": "Si48 O96\n1.0\n19.607762 0.000000 0.000000\n0.000000 19.607762 0.000000\n0.000000 0.000000 7.496450\nSi O\n48 96\ndirect\n0.244387 0.143267 0.406719 Si\n0.419076 0.691940 0.039211 Si\n0.191940 0.080924 0.039211 Si\n0.143267 0.244387 0.593281 Si\n0.691940 0.419076 0.960789 Si\n0.856733 0.755613 0.593281 Si\n0.744387 0.356733 0.593281 Si\n0.920249 0.692390 0.249372 Si\n0.807610 0.420249 0.249372 Si\n0.643267 0.744387 0.406719 Si\n0.079751 0.692390 0.249372 Si\n0.192390 0.579751 0.249372 Si\n0.080924 0.808060 0.960789 Si\n0.579751 0.192390 0.750628 Si\n0.420249 0.192390 0.750628 Si\n0.255613 0.643267 0.593281 Si\n0.579751 0.807610 0.750628 Si\n0.755613 0.856733 0.406719 Si\n0.356733 0.744387 0.406719 Si\n0.080924 0.191940 0.960789 Si\n0.808060 0.919076 0.039211 Si\n0.356733 0.255613 0.406719 Si\n0.307610 0.079751 0.750628 Si\n0.420249 0.807610 0.750628 Si\n0.308060 0.580924 0.960789 Si\n0.755613 0.143267 0.406719 Si\n0.643267 0.255613 0.406719 Si\n0.580924 0.308060 0.039211 Si\n0.919076 0.808060 0.960789 Si\n0.744387 0.643267 0.593281 Si\n0.244387 0.856733 0.406719 Si\n0.419076 0.308060 0.039211 Si\n0.307610 0.920249 0.750628 Si\n0.692390 0.079751 0.750628 Si\n0.580924 0.691940 0.039211 Si\n0.308060 0.419076 0.960789 Si\n0.919076 0.191940 0.960789 Si\n0.807610 0.579751 0.249372 Si\n0.808060 0.080924 0.039211 Si\n0.143267 0.755613 0.593281 Si\n0.691940 0.580924 0.960789 Si\n0.920249 0.307610 0.249372 Si\n0.255613 0.356733 0.593281 Si\n0.192390 0.420249 0.249372 Si\n0.692390 0.920249 0.750628 Si\n0.856733 0.244387 0.593281 Si\n0.079751 0.307610 0.249372 Si\n0.191940 0.919076 0.039211 Si\n0.121506 0.878494 0.000000 O\n0.121506 0.121506 0.000000 O\n0.000000 0.673361 0.222443 O\n0.897168 0.248359 0.109620 O\n0.702368 0.797632 0.342460 O\n0.322066 0.677934 0.500000 O\n0.751641 0.897168 0.890380 O\n0.251641 0.397168 0.109620 O\n0.718968 0.907988 0.547328 O\n0.602832 0.251641 0.890380 O\n0.901072 0.220662 0.763648 O\n0.124282 0.375718 0.211106 O\n0.748359 0.602832 0.109620 O\n0.407988 0.781032 0.547328 O\n0.500000 0.173361 0.777557 O\n0.748359 0.397168 0.109620 O\n0.297632 0.797632 0.342460 O\n0.500000 0.826639 0.777557 O\n0.676227 0.500000 0.972481 O\n0.500000 0.676227 0.027519 O\n0.401072 0.720662 0.236352 O\n0.677934 0.677934 0.500000 O\n0.822066 0.177934 0.500000 O\n0.592012 0.781032 0.547328 O\n0.220662 0.901072 0.236352 O\n0.624282 0.875718 0.788894 O\n0.092012 0.281032 0.452672 O\n0.102832 0.751641 0.109620 O\n0.092012 0.718968 0.452672 O\n0.176227 0.000000 0.027519 O\n0.878494 0.878494 0.000000 O\n0.592012 0.218968 0.547328 O\n0.248359 0.102832 0.890380 O\n0.000000 0.176227 0.972481 O\n0.000000 0.326639 0.222443 O\n0.779338 0.901072 0.236352 O\n0.202368 0.297632 0.657540 O\n0.677934 0.322066 0.500000 O\n0.875718 0.624282 0.211106 O\n0.281032 0.092012 0.547328 O\n0.378494 0.378494 0.000000 O\n0.375718 0.124282 0.788894 O\n0.907988 0.718968 0.452672 O\n0.397168 0.748359 0.890380 O\n0.098928 0.220662 0.763648 O\n0.702368 0.202368 0.342460 O\n0.751641 0.102832 0.890380 O\n0.624282 0.124282 0.788894 O\n0.822066 0.822066 0.500000 O\n0.397168 0.251641 0.890380 O\n0.826639 0.500000 0.222443 O\n0.797632 0.702368 0.657540 O\n0.823773 0.000000 0.027519 O\n0.248359 0.897168 0.890380 O\n0.897168 0.751641 0.109620 O\n0.322066 0.322066 0.500000 O\n0.378494 0.621506 0.000000 O\n0.281032 0.907988 0.547328 O\n0.720662 0.401072 0.763648 O\n0.173361 0.500000 0.222443 O\n0.297632 0.202368 0.342460 O\n0.279338 0.598928 0.763648 O\n0.673361 0.000000 0.777557 O\n0.621506 0.621506 0.000000 O\n0.000000 0.823773 0.972481 O\n0.720662 0.598928 0.763648 O\n0.251641 0.602832 0.109620 O\n0.218968 0.592012 0.452672 O\n0.779338 0.098928 0.236352 O\n0.598928 0.720662 0.236352 O\n0.218968 0.407988 0.452672 O\n0.500000 0.323773 0.027519 O\n0.098928 0.779338 0.763648 O\n0.875718 0.375718 0.211106 O\n0.598928 0.279338 0.236352 O\n0.901072 0.779338 0.763648 O\n0.102832 0.248359 0.109620 O\n0.177934 0.177934 0.500000 O\n0.279338 0.401072 0.763648 O\n0.220662 0.098928 0.236352 O\n0.878494 0.121506 0.000000 O\n0.323773 0.500000 0.972481 O\n0.907988 0.281032 0.452672 O\n0.621506 0.378494 0.000000 O\n0.781032 0.592012 0.452672 O\n0.797632 0.297632 0.657540 O\n0.326639 0.000000 0.777557 O\n0.375718 0.875718 0.788894 O\n0.718968 0.092012 0.547328 O\n0.401072 0.279338 0.236352 O\n0.177934 0.822066 0.500000 O\n0.407988 0.218968 0.547328 O\n0.602832 0.748359 0.890380 O\n0.781032 0.407988 0.452672 O\n0.124282 0.624282 0.211106 O\n0.202368 0.702368 0.657540 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.661650331256439,
"density_atomic": 0.04996326257700433,
"volume": 2882.1176314910276,
"volume_molar": 12.05313754424776,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.48608907,
"energy_per_atom": -8.364486729652777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.53408907,
"band_gap": 5.6495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.595000Z",
"spacegroup": 129
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-1218809",
"created_at": "2022-09-04T14:42:26.999846Z",
"structure_string": "Sr3 Ca1 Zr16 P24 O96\n1.0\n-4.467113 -7.737267 -0.000000\n4.467113 -7.737267 -0.000000\n-0.000000 -5.158178 30.987915\nSr Ca Zr P O\n3 1 16 24 96\ndirect\n0.250015 0.250015 0.249955 Sr\n0.500000 0.500000 0.500000 Sr\n0.749985 0.749985 0.750045 Sr\n0.000000 0.000000 -0.000000 Ca\n0.660130 0.660130 0.019609 Zr\n0.910157 0.910157 0.269529 Zr\n0.160151 0.160151 0.519547 Zr\n0.410145 0.410145 0.769566 Zr\n0.589855 0.589855 0.230434 Zr\n0.839849 0.839849 0.480453 Zr\n0.089843 0.089843 0.730471 Zr\n0.339870 0.339870 0.980391 Zr\n0.287546 0.287545 0.137362 Zr\n0.537415 0.537414 0.387757 Zr\n0.787415 0.787414 0.637757 Zr\n0.037195 0.037194 0.888416 Zr\n0.962805 0.962806 0.111584 Zr\n0.212585 0.212586 0.362243 Zr\n0.462585 0.462586 0.612242 Zr\n0.712455 0.712455 0.862638 Zr\n0.029343 0.303930 0.060359 P\n0.279259 0.555001 0.310841 P\n0.529251 0.805007 0.560843 P\n0.779431 0.054811 0.810952 P\n0.303930 0.606369 0.060359 P\n0.555001 0.854899 0.310841 P\n0.805007 0.104899 0.560843 P\n0.054811 0.354805 0.810952 P\n0.606369 0.029343 0.060359 P\n0.854899 0.279259 0.310841 P\n0.104899 0.529251 0.560843 P\n0.354805 0.779431 0.810952 P\n0.220569 0.945189 0.189048 P\n0.470749 0.194993 0.439157 P\n0.720741 0.444999 0.689159 P\n0.970657 0.696070 0.939641 P\n0.945189 0.645195 0.189048 P\n0.194993 0.895101 0.439157 P\n0.444999 0.145101 0.689159 P\n0.696070 0.393631 0.939641 P\n0.645195 0.220569 0.189048 P\n0.895101 0.470749 0.439157 P\n0.145101 0.720741 0.689159 P\n0.393631 0.970657 0.939641 P\n0.713084 0.091518 0.228811 O\n0.963059 0.341513 0.478871 O\n0.213086 0.591479 0.728878 O\n0.464232 0.840855 0.979019 O\n0.091518 0.966587 0.228811 O\n0.341513 0.216558 0.478871 O\n0.591479 0.466557 0.728878 O\n0.840855 0.715894 0.979019 O\n0.966587 0.713084 0.228811 O\n0.216558 0.963059 0.478871 O\n0.466557 0.213086 0.728878 O\n0.715894 0.464232 0.979019 O\n0.535768 0.159145 0.020981 O\n0.786914 0.408521 0.271122 O\n0.036941 0.658487 0.521129 O\n0.286916 0.908482 0.771189 O\n0.159145 0.284106 0.020981 O\n0.408521 0.533443 0.271122 O\n0.658487 0.783442 0.521129 O\n0.908482 0.033413 0.771189 O\n0.284106 0.535768 0.020981 O\n0.533443 0.786914 0.271122 O\n0.783442 0.036941 0.521129 O\n0.033413 0.286916 0.771189 O\n0.607059 0.859528 0.056430 O\n0.856188 0.109420 0.306344 O\n0.106171 0.359418 0.556353 O\n0.356102 0.609574 0.806379 O\n0.859528 0.476983 0.056430 O\n0.109420 0.728047 0.306344 O\n0.359418 0.978057 0.556353 O\n0.609574 0.227946 0.806379 O\n0.476983 0.607059 0.056430 O\n0.728047 0.856188 0.306344 O\n0.978057 0.106171 0.556353 O\n0.227946 0.356102 0.806379 O\n0.643898 0.390426 0.193621 O\n0.893829 0.640582 0.443647 O\n0.143812 0.890580 0.693656 O\n0.392941 0.140472 0.943570 O\n0.390426 0.772054 0.193621 O\n0.640582 0.021943 0.443647 O\n0.890580 0.271953 0.693656 O\n0.140472 0.523017 0.943570 O\n0.772054 0.643898 0.193621 O\n0.021943 0.893829 0.443647 O\n0.271953 0.143812 0.693656 O\n0.523017 0.392941 0.943570 O\n0.261957 0.097113 0.185013 O\n0.512104 0.346989 0.435135 O\n0.762046 0.597016 0.685133 O\n0.010925 0.848897 0.937058 O\n0.097113 0.455917 0.185013 O\n0.346989 0.705772 0.435135 O\n0.597016 0.955805 0.685133 O\n0.848897 0.203120 0.937058 O\n0.455917 0.261957 0.185013 O\n0.705772 0.512104 0.435135 O\n0.955805 0.762046 0.685133 O\n0.203120 0.010925 0.937058 O\n0.989075 0.151103 0.062942 O\n0.237954 0.402984 0.314867 O\n0.487896 0.653011 0.564865 O\n0.738043 0.902887 0.814987 O\n0.151103 0.796880 0.062942 O\n0.402984 0.044195 0.314867 O\n0.653011 0.294228 0.564865 O\n0.902887 0.544083 0.814987 O\n0.796880 0.989075 0.062942 O\n0.044195 0.237954 0.314867 O\n0.294228 0.487896 0.564865 O\n0.544083 0.738043 0.814987 O\n0.107747 0.294735 0.102197 O\n0.358068 0.546835 0.352374 O\n0.608063 0.796821 0.602375 O\n0.858500 0.046866 0.852554 O\n0.294735 0.495321 0.102197 O\n0.546835 0.742724 0.352374 O\n0.796821 0.992742 0.602375 O\n0.046866 0.242080 0.852554 O\n0.495321 0.107747 0.102197 O\n0.742724 0.358068 0.352374 O\n0.992742 0.608063 0.602375 O\n0.242080 0.858500 0.852554 O\n0.141500 0.953134 0.147446 O\n0.391937 0.203179 0.397625 O\n0.641932 0.453165 0.647626 O\n0.892253 0.705265 0.897803 O\n0.953134 0.757920 0.147446 O\n0.203179 0.007258 0.397625 O\n0.453165 0.257276 0.647626 O\n0.705265 0.504679 0.897803 O\n0.757920 0.141500 0.147446 O\n0.007258 0.391937 0.397625 O\n0.257276 0.641932 0.647626 O\n0.504679 0.892253 0.897803 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sr-Zr",
"density": 3.133219134978026,
"density_atomic": 0.06535685740791292,
"volume": 2142.0858583547783,
"volume_molar": 9.214244685012785,
"formula_full": "Sr3 Ca1 Zr16 P24 O96",
"formula_reduced": "Sr3CaZr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.41619253,
"energy_per_atom": -8.602972803785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.46419253,
"band_gap": 4.219200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.266000Z",
"spacegroup": 148
},
{
"id": "mp-554682",
"created_at": "2022-09-04T14:42:55.120108Z",
"structure_string": "Si48 O96\n1.0\n-10.192505 10.192505 6.807226\n10.192505 -10.192505 6.807226\n10.192505 10.192505 -6.807226\nSi O\n48 96\ndirect\n0.708017 0.938403 0.618407 Si\n0.061597 0.680004 0.769615 Si\n0.572183 0.424294 0.699401 Si\n0.923903 0.689398 0.614592 Si\n0.739643 0.435464 0.455493 Si\n0.129501 0.664327 0.093331 Si\n0.589676 0.675264 0.527668 Si\n0.587691 0.439492 0.302814 Si\n0.570996 0.036170 0.906669 Si\n0.560508 0.863323 0.148199 Si\n0.564536 0.020029 0.304179 Si\n0.715123 0.412309 0.851801 Si\n0.937992 0.410324 0.085587 Si\n0.571887 0.269415 0.545069 Si\n0.321561 0.329454 0.621938 Si\n0.136677 0.284877 0.697186 Si\n0.690690 0.076097 0.765496 Si\n0.949359 0.260804 0.932427 Si\n0.310602 0.925194 0.234504 Si\n0.910389 0.291983 0.230385 Si\n0.724346 0.026819 0.454931 Si\n0.927462 0.927627 0.846065 Si\n0.319996 0.089611 0.381593 Si\n0.575706 0.275106 0.147889 Si\n0.964109 0.028615 0.693385 Si\n0.335230 0.270724 0.306615 Si\n0.324736 0.852404 0.914413 Si\n0.739196 0.671623 0.688555 Si\n0.335673 0.429004 0.465174 Si\n0.707517 0.699624 0.378062 Si\n0.973181 0.428113 0.697527 Si\n0.724894 0.872783 0.300599 Si\n0.072373 0.918438 0.999835 Si\n0.670546 0.292483 0.992107 Si\n0.730585 0.275654 0.302473 Si\n0.729276 0.035891 0.064505 Si\n0.081562 0.081397 0.153935 Si\n0.979971 0.284150 0.544507 Si\n0.074806 0.309310 0.385408 Si\n0.983068 0.050641 0.311445 Si\n0.971385 0.664770 0.935495 Si\n0.328377 0.016932 0.067573 Si\n0.963830 0.870499 0.534826 Si\n0.300376 0.678439 0.007893 Si\n0.127217 0.427817 0.852111 Si\n0.715850 0.260357 0.695821 Si\n0.918603 0.072538 0.000165 Si\n0.147596 0.062008 0.472332 Si\n0.858793 0.566040 0.531751 O\n0.167485 0.383747 0.784325 O\n0.326771 0.979800 0.155714 O\n0.828943 0.673229 0.653029 O\n0.688377 0.755380 0.310273 O\n0.653165 0.572397 0.312247 O\n0.599422 0.383160 0.215675 O\n0.635831 0.921551 0.086084 O\n0.590532 0.152384 0.936220 O\n0.207093 0.982718 0.016680 O\n0.042394 0.440206 0.794769 O\n0.331069 0.338545 0.392639 O\n0.220322 0.201240 0.212700 O\n0.447349 0.565154 0.483870 O\n0.953758 0.378457 0.174587 O\n0.798760 0.011460 0.019082 O\n0.078449 0.164533 0.714280 O\n0.217810 0.404256 0.423034 O\n0.672958 0.141207 0.707247 O\n0.661455 0.054094 0.992524 O\n0.886741 0.976371 0.909415 O\n0.220829 0.046242 0.424699 O\n0.638401 0.683519 0.445943 O\n0.030183 0.725884 0.698401 O\n0.956130 0.352329 0.005103 O\n0.056075 0.332600 0.897539 O\n0.433960 0.965711 0.292753 O\n0.558425 0.956411 0.207630 O\n0.237576 0.192459 0.554057 O\n0.847616 0.783836 0.438148 O\n0.668219 0.969817 0.695701 O\n0.023629 0.933044 0.910371 O\n0.205224 0.782190 0.186445 O\n0.034289 0.327042 0.468249 O\n0.616840 0.832515 0.216262 O\n0.621543 0.796130 0.575301 O\n0.845660 0.005515 0.667232 O\n0.616253 0.400578 0.783738 O\n0.667400 0.564939 0.723476 O\n0.427603 0.739850 0.080768 O\n0.988540 0.007622 0.787300 O\n0.061570 0.668931 0.007476 O\n0.647671 0.652774 0.603800 O\n0.003335 0.391505 0.614152 O\n0.435061 0.158536 0.102461 O\n0.809587 0.792907 0.775626 O\n0.841464 0.943925 0.276524 O\n0.824086 0.171057 0.844286 O\n0.610817 0.996665 0.388170 O\n0.081284 0.963479 0.516130 O\n0.020200 0.175914 0.346971 O\n0.043589 0.251220 0.602015 O\n0.748780 0.350795 0.792370 O\n0.015786 0.554420 0.709821 O\n0.838792 0.168126 0.494346 O\n0.694035 0.984214 0.538634 O\n0.216164 0.654312 0.063780 O\n0.608495 0.222648 0.611830 O\n0.347226 0.951027 0.994897 O\n0.649205 0.441575 0.397985 O\n0.445107 0.378105 0.689727 O\n0.036521 0.552651 0.117805 O\n0.992378 0.779678 0.980918 O\n0.994485 0.661717 0.840145 O\n0.022673 0.113259 0.089629 O\n0.645437 0.247625 0.205231 O\n0.659082 0.346835 0.919232 O\n0.835467 0.549747 0.913916 O\n0.655554 0.161208 0.329334 O\n0.316481 0.762424 0.954883 O\n0.274116 0.972518 0.304299 O\n0.807541 0.361599 0.045117 O\n0.203870 0.779171 0.825413 O\n0.017282 0.033961 0.224374 O\n0.966039 0.190413 0.983320 O\n0.831874 0.326220 0.670666 O\n0.777352 0.389183 0.385848 O\n0.027482 0.331781 0.301599 O\n0.821572 0.154340 0.159855 O\n0.673780 0.344446 0.505654 O\n0.260150 0.340918 0.687753 O\n0.445580 0.155401 0.461366 O\n0.752375 0.957606 0.397812 O\n0.066956 0.977327 0.090585 O\n0.345688 0.409468 0.561852 O\n0.945906 0.938430 0.607361 O\n0.338283 0.178428 0.332768 O\n0.595744 0.018778 0.813555 O\n0.048973 0.043870 0.396200 O\n0.434846 0.918716 0.882195 O\n0.981222 0.794776 0.576966 O\n0.559794 0.354563 0.602188 O\n0.844599 0.305965 0.290179 O\n0.621895 0.311623 0.067002 O\n0.244620 0.554893 0.932998 O\n0.450253 0.364169 0.285720 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6930091824691085,
"density_atomic": 0.05090617486593764,
"volume": 2828.733456780571,
"volume_molar": 11.829882673093039,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.32883019,
"energy_per_atom": -8.363394654097222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.37683019,
"band_gap": 5.7065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.830000Z",
"spacegroup": 82
},
{
"id": "mp-644923",
"created_at": "2022-09-04T14:43:39.729896Z",
"structure_string": "Si48 O96\n1.0\n-10.160007 10.160007 6.825548\n10.160007 -10.160007 6.825548\n10.160007 10.160007 -6.825548\nSi O\n48 96\ndirect\n0.922545 0.077455 0.000000 Si\n0.941319 0.854449 0.523814 Si\n0.330636 0.417505 0.476186 Si\n0.719978 0.264001 0.698157 Si\n0.582495 0.669364 0.523814 Si\n0.577038 0.431160 0.302973 Si\n0.565844 0.264001 0.544022 Si\n0.145551 0.058681 0.476186 Si\n0.725936 0.871814 0.302973 Si\n0.077455 0.077455 0.154911 Si\n0.692384 0.077184 0.764669 Si\n0.922816 0.687486 0.615201 Si\n0.735999 0.434156 0.455978 Si\n0.978178 0.280022 0.544022 Si\n0.568840 0.871814 0.145878 Si\n0.719978 0.021822 0.455978 Si\n0.072285 0.687486 0.764669 Si\n0.582495 0.058681 0.913130 Si\n0.683212 0.683212 0.366425 Si\n0.577038 0.274064 0.145878 Si\n0.922545 0.922545 0.845089 Si\n0.683212 0.316788 0.000000 Si\n0.077455 0.922545 0.000000 Si\n0.739885 0.673127 0.686313 Si\n0.312514 0.077184 0.384799 Si\n0.316788 0.683212 0.000000 Si\n0.922816 0.307616 0.235331 Si\n0.326873 0.013186 0.066758 Si\n0.735999 0.280022 0.301843 Si\n0.128186 0.274064 0.697027 Si\n0.978178 0.434156 0.698157 Si\n0.725936 0.422962 0.854122 Si\n0.326873 0.260115 0.313687 Si\n0.312514 0.927715 0.235331 Si\n0.072285 0.307616 0.384799 Si\n0.739885 0.053572 0.066758 Si\n0.316788 0.316788 0.633575 Si\n0.986814 0.673127 0.933242 Si\n0.941319 0.417505 0.086870 Si\n0.946428 0.013186 0.686313 Si\n0.692384 0.927715 0.615201 Si\n0.145551 0.669364 0.086870 Si\n0.568840 0.422962 0.697027 Si\n0.986814 0.053572 0.313687 Si\n0.330636 0.854449 0.913130 Si\n0.128186 0.431160 0.854122 Si\n0.946428 0.260115 0.933242 Si\n0.565844 0.021822 0.301843 Si\n0.821809 0.392301 0.057357 O\n0.021265 0.112034 0.090769 O\n0.021751 0.559450 0.704206 O\n0.977354 0.993724 0.779758 O\n0.604024 0.036798 0.818714 O\n0.076592 0.673854 0.001559 O\n0.613017 0.227151 0.614134 O\n0.052455 0.255024 0.598784 O\n0.838268 0.161732 0.500000 O\n0.006276 0.786035 0.983630 O\n0.446200 0.553800 0.500000 O\n0.836869 0.171492 0.162288 O\n0.670405 0.743210 0.299368 O\n0.213965 0.993724 0.016370 O\n0.235548 0.665056 0.057357 O\n0.828508 0.990796 0.665377 O\n0.214690 0.395976 0.432773 O\n0.076592 0.075033 0.402738 O\n0.821809 0.764452 0.429508 O\n0.040155 0.346680 0.306525 O\n0.443842 0.743210 0.072805 O\n0.682455 0.144756 0.704206 O\n0.213965 0.197595 0.220242 O\n0.021751 0.317545 0.462301 O\n0.058757 0.147578 0.704637 O\n0.661732 0.161732 0.323464 O\n0.653320 0.959845 0.693475 O\n0.924967 0.327705 0.001559 O\n0.802405 0.022646 0.016370 O\n0.661732 0.338268 0.500000 O\n0.058757 0.354120 0.911180 O\n0.656240 0.255024 0.202570 O\n0.443842 0.371037 0.700632 O\n0.147352 0.363377 0.783976 O\n0.009204 0.171492 0.334623 O\n0.021265 0.930496 0.909231 O\n0.628963 0.556158 0.299368 O\n0.636623 0.852648 0.216024 O\n0.218084 0.036798 0.432773 O\n0.977354 0.197595 0.983630 O\n0.235548 0.178191 0.570492 O\n0.214690 0.781916 0.818714 O\n0.546329 0.343760 0.598784 O\n0.656240 0.453671 0.401216 O\n0.256790 0.556158 0.927195 O\n0.326146 0.327705 0.402738 O\n0.613017 0.998883 0.385866 O\n0.052455 0.453671 0.797430 O\n0.887966 0.978735 0.909231 O\n0.546329 0.947545 0.202570 O\n0.628963 0.329595 0.072805 O\n0.963202 0.781916 0.567227 O\n0.009204 0.674581 0.837712 O\n0.772849 0.386983 0.385866 O\n0.852422 0.557059 0.911180 O\n0.442941 0.354120 0.295363 O\n0.645880 0.941243 0.088820 O\n0.672295 0.075033 0.998441 O\n0.604024 0.785310 0.567227 O\n0.053800 0.946200 0.500000 O\n0.802405 0.786035 0.779758 O\n0.828508 0.163131 0.837712 O\n0.852422 0.941243 0.295363 O\n0.006276 0.022646 0.220242 O\n0.040155 0.733630 0.693475 O\n0.326146 0.923408 0.998441 O\n0.645880 0.557059 0.704637 O\n0.325419 0.990796 0.162288 O\n0.682455 0.978249 0.537699 O\n0.440550 0.978249 0.295794 O\n0.325419 0.163131 0.334623 O\n0.334944 0.392301 0.570492 O\n0.924967 0.923408 0.597262 O\n0.218084 0.785310 0.181286 O\n0.053800 0.553800 0.107600 O\n0.744976 0.947545 0.401216 O\n0.579401 0.363377 0.216024 O\n0.256790 0.329595 0.700632 O\n0.744976 0.343760 0.797430 O\n0.838268 0.338268 0.676536 O\n0.963202 0.395976 0.181286 O\n0.266370 0.959845 0.306525 O\n0.672295 0.673854 0.597262 O\n0.670405 0.371037 0.927195 O\n0.607699 0.178191 0.942643 O\n0.607699 0.665056 0.429508 O\n0.855244 0.317545 0.295794 O\n0.440550 0.144756 0.462301 O\n0.855244 0.559450 0.537699 O\n0.636623 0.420599 0.783976 O\n0.442941 0.147578 0.088820 O\n0.001117 0.386983 0.614134 O\n0.334944 0.764452 0.942643 O\n0.446200 0.946200 0.892400 O\n0.836869 0.674581 0.665377 O\n0.069504 0.978735 0.090769 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6992833805705814,
"density_atomic": 0.051094830325697935,
"volume": 2818.289033980328,
"volume_molar": 11.786203656245805,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1204.28096469,
"energy_per_atom": -8.363062254791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.32896469,
"band_gap": 5.72,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.874000Z",
"spacegroup": 119
}
]
}