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=12131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12129",
"results": [
{
"id": "mp-1196266",
"created_at": "2022-09-04T14:45:28.446960Z",
"structure_string": "Fe2 Si12 H108 C40\n1.0\n4.716895 8.528088 0.000000\n-4.716895 8.528088 0.000000\n0.000000 7.951803 22.434227\nFe Si H C\n2 12 108 40\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.174242 0.500618 0.093568 Si\n0.499382 0.825758 0.406432 Si\n0.825758 0.499382 0.906432 Si\n0.500618 0.174242 0.593568 Si\n0.813025 0.563586 0.135532 Si\n0.436414 0.186975 0.364468 Si\n0.186975 0.436414 0.864468 Si\n0.563586 0.813025 0.635532 Si\n0.100391 0.211053 0.114779 Si\n0.788947 0.899609 0.385221 Si\n0.899609 0.788947 0.885221 Si\n0.211053 0.100391 0.614779 Si\n0.471205 0.397432 0.074876 H\n0.602568 0.528795 0.425124 H\n0.528795 0.602568 0.925124 H\n0.397432 0.471205 0.574876 H\n0.425821 0.327442 0.025619 H\n0.672558 0.574179 0.474381 H\n0.574179 0.672558 0.974381 H\n0.327442 0.425821 0.525619 H\n0.437696 0.226263 0.100670 H\n0.773737 0.562304 0.399330 H\n0.562304 0.773737 0.899330 H\n0.226263 0.437696 0.600670 H\n0.237333 0.725975 0.043486 H\n0.274025 0.762667 0.456514 H\n0.762667 0.274025 0.956514 H\n0.725975 0.237333 0.543486 H\n0.023064 0.801612 0.050628 H\n0.198388 0.976936 0.449372 H\n0.976936 0.198388 0.949372 H\n0.801612 0.023064 0.550628 H\n0.165510 0.683504 0.994216 H\n0.316496 0.834490 0.505784 H\n0.834490 0.316496 0.005784 H\n0.683504 0.165510 0.494216 H\n0.258219 0.570328 0.164197 H\n0.429672 0.741781 0.335803 H\n0.741781 0.429672 0.835803 H\n0.570328 0.258219 0.664197 H\n0.191085 0.425474 0.203167 H\n0.574526 0.808915 0.296833 H\n0.808915 0.574526 0.796833 H\n0.425474 0.191085 0.703167 H\n0.045391 0.636345 0.185562 H\n0.363655 0.954609 0.314438 H\n0.954609 0.363655 0.814438 H\n0.636345 0.045391 0.685562 H\n0.831541 0.806179 0.145147 H\n0.193821 0.168459 0.354853 H\n0.168459 0.193821 0.854853 H\n0.806179 0.831541 0.645147 H\n0.628039 0.840211 0.159618 H\n0.159789 0.371961 0.340382 H\n0.371961 0.159789 0.840382 H\n0.840211 0.628039 0.659618 H\n0.730049 0.856795 0.085166 H\n0.143205 0.269951 0.414834 H\n0.269951 0.143205 0.914834 H\n0.856795 0.730049 0.585166 H\n0.888267 0.474339 0.238224 H\n0.525661 0.111733 0.261776 H\n0.111733 0.525661 0.761776 H\n0.474339 0.888267 0.738224 H\n0.807650 0.357816 0.228815 H\n0.642184 0.192350 0.271185 H\n0.192350 0.642184 0.771185 H\n0.357816 0.807650 0.728815 H\n0.674378 0.563709 0.240133 H\n0.436291 0.325622 0.259867 H\n0.325622 0.436291 0.759867 H\n0.563709 0.674378 0.740133 H\n0.633861 0.623713 0.064839 H\n0.376287 0.366139 0.435161 H\n0.366139 0.376287 0.935161 H\n0.623713 0.633861 0.564839 H\n0.523270 0.651793 0.137901 H\n0.348207 0.476730 0.362099 H\n0.476730 0.348207 0.862099 H\n0.651793 0.523270 0.637901 H\n0.649376 0.449972 0.120402 H\n0.550028 0.350624 0.379598 H\n0.350624 0.550028 0.879598 H\n0.449972 0.649376 0.620402 H\n0.118631 0.174239 0.222333 H\n0.825761 0.881369 0.277667 H\n0.881369 0.825761 0.777667 H\n0.174239 0.118631 0.722333 H\n0.314143 0.125304 0.176909 H\n0.874696 0.685857 0.323091 H\n0.685857 0.874696 0.823091 H\n0.125304 0.314143 0.676909 H\n0.236506 0.987301 0.193992 H\n0.012699 0.763494 0.306008 H\n0.763494 0.012699 0.806008 H\n0.987301 0.236506 0.693992 H\n0.842870 0.193343 0.170983 H\n0.806657 0.157130 0.329017 H\n0.157130 0.806657 0.829017 H\n0.193343 0.842870 0.670983 H\n0.006378 0.008238 0.147292 H\n0.991762 0.993622 0.352708 H\n0.993622 0.991762 0.852708 H\n0.008238 0.006378 0.647292 H\n0.884233 0.169279 0.095695 H\n0.830721 0.115767 0.404305 H\n0.115767 0.830721 0.904305 H\n0.169279 0.884233 0.595695 H\n0.361816 0.115210 0.039288 H\n0.884790 0.638184 0.460712 H\n0.638184 0.884790 0.960712 H\n0.115210 0.361816 0.539288 H\n0.200907 0.120336 0.015956 H\n0.879664 0.799093 0.484044 H\n0.799093 0.879664 0.984044 H\n0.120336 0.200907 0.515956 H\n0.304680 0.960131 0.071745 H\n0.039869 0.695320 0.428255 H\n0.695320 0.039869 0.928255 H\n0.960131 0.304680 0.571745 H\n0.020442 0.441330 0.088974 C\n0.558670 0.979558 0.411026 C\n0.979558 0.558670 0.911026 C\n0.441330 0.020442 0.588974 C\n0.396907 0.346606 0.071753 C\n0.653394 0.603093 0.428247 C\n0.603093 0.653394 0.928247 C\n0.346606 0.396907 0.571753 C\n0.145397 0.696756 0.040638 C\n0.303244 0.854603 0.459362 C\n0.854603 0.303244 0.959362 C\n0.696756 0.145397 0.540638 C\n0.163825 0.536135 0.169044 C\n0.463865 0.836175 0.330956 C\n0.836175 0.463865 0.830956 C\n0.536135 0.163825 0.669044 C\n0.747734 0.786694 0.130271 C\n0.213306 0.252266 0.369729 C\n0.252266 0.213306 0.869729 C\n0.786694 0.747734 0.630271 C\n0.796682 0.480163 0.218223 C\n0.519837 0.203318 0.281777 C\n0.203318 0.519837 0.781777 C\n0.480163 0.796682 0.718223 C\n0.639948 0.571060 0.112159 C\n0.428940 0.360052 0.387841 C\n0.360052 0.428940 0.887841 C\n0.571060 0.639948 0.612159 C\n0.201825 0.118337 0.183313 C\n0.881663 0.798175 0.316687 C\n0.798175 0.881663 0.816687 C\n0.118337 0.201825 0.683313 C\n0.941169 0.142644 0.133856 C\n0.857356 0.058831 0.366144 C\n0.058831 0.857356 0.866144 C\n0.142644 0.941169 0.633856 C\n0.257183 0.092081 0.054543 C\n0.907919 0.742817 0.445457 C\n0.742817 0.907919 0.945457 C\n0.092081 0.257183 0.554543 C\n",
"nsites": 162,
"nelements": 4,
"elements": [
"Fe",
"Si",
"H",
"C"
],
"chemical_system": "C-Fe-H-Si",
"density": 0.9549884067368299,
"density_atomic": 0.08975652435142992,
"volume": 1804.8827221262513,
"volume_molar": 6.70941839996065,
"formula_full": "Fe2 Si12 H108 C40",
"formula_reduced": "FeSi6(H27C10)2",
"formula_anonymous": "AB6C20D54",
"energy": -840.66303169,
"energy_per_atom": -5.189277973395062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -840.66303169,
"band_gap": 0.7316999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0049958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.379000Z",
"spacegroup": 15
},
{
"id": "mp-1196668",
"created_at": "2022-09-04T14:45:32.147699Z",
"structure_string": "Ce2 P8 H100 C24 Cl6 O22\n1.0\n10.540767 -0.066548 1.377752\n2.592295 10.355965 3.775536\n-0.010185 -0.086665 16.147112\nCe P H C Cl O\n2 8 100 24 6 22\ndirect\n0.825725 0.552526 0.762166 Ce\n0.174275 0.447474 0.237834 Ce\n0.542411 0.467062 0.692574 P\n0.457589 0.532938 0.307426 P\n0.863667 0.719177 0.919794 P\n0.136333 0.280823 0.080206 P\n0.780921 0.869903 0.571760 P\n0.219079 0.130097 0.428240 P\n0.025390 0.217955 0.779055 P\n0.974610 0.782045 0.220945 P\n0.539671 0.628212 0.553849 H\n0.460329 0.371788 0.446151 H\n0.377913 0.609651 0.593697 H\n0.622087 0.390349 0.406303 H\n0.456967 0.695268 0.638860 H\n0.543033 0.304732 0.361140 H\n0.468799 0.353512 0.835663 H\n0.531201 0.646488 0.164337 H\n0.417593 0.524413 0.814742 H\n0.582407 0.475587 0.185258 H\n0.335338 0.446958 0.765454 H\n0.664662 0.553042 0.234546 H\n0.583722 0.246533 0.695922 H\n0.416278 0.753467 0.304078 H\n0.446792 0.346358 0.631662 H\n0.553208 0.653642 0.368338 H\n0.610630 0.351718 0.587911 H\n0.389370 0.648282 0.412089 H\n0.724827 0.884038 0.812754 H\n0.275173 0.115962 0.187246 H\n0.800345 0.949815 0.874685 H\n0.199655 0.050185 0.125315 H\n0.894039 0.888178 0.789934 H\n0.105961 0.111822 0.210066 H\n0.089253 0.719623 0.910421 H\n0.910747 0.280377 0.089579 H\n0.000256 0.791525 0.990757 H\n0.999744 0.208475 0.009243 H\n0.040905 0.620523 0.016007 H\n0.959095 0.379477 0.983993 H\n0.648343 0.713407 0.985892 H\n0.351657 0.286593 0.014108 H\n0.774415 0.618155 0.061261 H\n0.225585 0.381845 0.938739 H\n0.731585 0.790201 0.034469 H\n0.268415 0.209799 0.965531 H\n0.795802 0.048412 0.616712 H\n0.204198 0.951588 0.383288 H\n0.731946 0.100488 0.509946 H\n0.268054 0.899512 0.490054 H\n0.630369 0.047160 0.606602 H\n0.369631 0.952840 0.393398 H\n0.008857 0.866410 0.552909 H\n0.991143 0.133590 0.447091 H\n0.970583 0.761410 0.503763 H\n0.029417 0.238590 0.496237 H\n0.928622 0.932679 0.450050 H\n0.071378 0.067321 0.549950 H\n0.570778 0.870450 0.533919 H\n0.429222 0.129550 0.466081 H\n0.667222 0.935603 0.438389 H\n0.332778 0.064397 0.561611 H\n0.698474 0.764924 0.490215 H\n0.301526 0.235076 0.509785 H\n0.962515 0.071195 0.913026 H\n0.037484 0.928805 0.086974 H\n0.088901 0.992188 0.849788 H\n0.911099 0.007812 0.150212 H\n0.129959 0.078733 0.912737 H\n0.870041 0.921267 0.087263 H\n0.823638 0.185338 0.752030 H\n0.176362 0.814662 0.247970 H\n0.900847 0.267126 0.652409 H\n0.099153 0.732874 0.347591 H\n0.961999 0.096284 0.702874 H\n0.038001 0.903716 0.297126 H\n0.170481 0.301915 0.659947 H\n0.829519 0.698085 0.340053 H\n0.252778 0.216034 0.760525 H\n0.747222 0.783966 0.239475 H\n0.209291 0.127808 0.699544 H\n0.790709 0.872192 0.300456 H\n0.699820 0.333014 0.906918 H\n0.300180 0.666986 0.093082 H\n0.713295 0.416851 0.962616 H\n0.286705 0.583149 0.037384 H\n0.111193 0.582965 0.665777 H\n0.888807 0.417035 0.334223 H\n0.092751 0.673046 0.724756 H\n0.907249 0.326954 0.275244 H\n0.999561 0.525440 0.586348 H\n0.000439 0.474560 0.413652 H\n0.864306 0.505593 0.569022 H\n0.135694 0.494407 0.430978 H\n0.567418 0.782687 0.761941 H\n0.432582 0.217313 0.238059 H\n0.532940 0.672271 0.841821 H\n0.467060 0.327729 0.158179 H\n0.304977 0.750004 0.846830 H\n0.695023 0.249996 0.153170 H\n0.354282 0.764540 0.930318 H\n0.645718 0.235460 0.069682 H\n0.379865 0.916917 0.725083 H\n0.620135 0.083083 0.274917 H\n0.459020 0.975020 0.772253 H\n0.540980 0.024980 0.227747 H\n0.580578 0.018546 0.079298 H\n0.419422 0.981454 0.920702 H\n0.476087 0.937386 0.112989 H\n0.523913 0.062614 0.887011 H\n0.472003 0.615197 0.611766 C\n0.527997 0.384803 0.388234 C\n0.430036 0.446009 0.786451 C\n0.569964 0.553991 0.213549 C\n0.546295 0.340136 0.647564 C\n0.453705 0.659864 0.352436 C\n0.815938 0.876083 0.841425 C\n0.184062 0.123917 0.158575 C\n0.013098 0.712004 0.963479 C\n0.986902 0.287996 0.036521 C\n0.742668 0.709028 0.008930 C\n0.257332 0.290972 0.991070 C\n0.729777 0.032645 0.576593 C\n0.270223 0.967355 0.423407 C\n0.937588 0.856378 0.513669 C\n0.062412 0.143622 0.486331 C\n0.668592 0.859078 0.501557 C\n0.331408 0.140922 0.498443 C\n0.054169 0.076642 0.873413 C\n0.945831 0.923358 0.126587 C\n0.917177 0.189004 0.714666 C\n0.082823 0.810996 0.285334 C\n0.179312 0.216516 0.718330 C\n0.820688 0.783484 0.281670 C\n0.337211 0.865075 0.041354 Cl\n0.662789 0.134925 0.958646 Cl\n0.191844 0.529047 0.544354 Cl\n0.808156 0.470953 0.455646 Cl\n0.193496 0.844854 0.726895 Cl\n0.806504 0.155146 0.273105 Cl\n0.678831 0.463867 0.714400 O\n0.321169 0.536133 0.285600 O\n0.880862 0.610522 0.879748 O\n0.119138 0.389478 0.120252 O\n0.782608 0.771606 0.662394 O\n0.217392 0.228394 0.337606 O\n0.969975 0.341496 0.803436 O\n0.030025 0.658504 0.196564 O\n0.712194 0.418835 0.901841 O\n0.287806 0.581165 0.098158 O\n0.064175 0.600310 0.719196 O\n0.935825 0.399690 0.280804 O\n0.909028 0.524810 0.611458 O\n0.090972 0.475190 0.388542 O\n0.603417 0.691613 0.797098 O\n0.396583 0.308387 0.202902 O\n0.361074 0.702785 0.897794 O\n0.638926 0.297215 0.102206 O\n0.464206 0.939258 0.723031 O\n0.535794 0.060742 0.276969 O\n0.543128 0.965304 0.133724 O\n0.456872 0.034696 0.866276 O\n",
"nsites": 162,
"nelements": 6,
"elements": [
"Ce",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Ce-Cl-H-O-P",
"density": 1.391171766708662,
"density_atomic": 0.09159328154330164,
"volume": 1768.6886774922775,
"volume_molar": 6.574871713874531,
"formula_full": "Ce2 P8 H100 C24 Cl6 O22",
"formula_reduced": "CeP4H50C12Cl3O11",
"formula_anonymous": "AB3C4D11E12F50",
"energy": -862.32605629,
"energy_per_atom": -5.323000347469136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.52805629,
"band_gap": 0.2078999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.603000Z",
"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-662600",
"created_at": "2022-09-04T14:40:58.343938Z",
"structure_string": "La40 Ti22 S88 O12\n1.0\n10.490285 0.000000 0.000000\n0.000000 14.421275 0.000000\n0.000000 0.000000 22.813700\nLa Ti S O\n40 22 88 12\ndirect\n0.049260 0.959311 0.839505 La\n0.049260 0.540689 0.839505 La\n0.363777 0.462314 0.335869 La\n0.364378 0.750000 0.339591 La\n0.612746 0.250000 0.034153 La\n0.363777 0.462314 0.164131 La\n0.952684 0.750000 0.158845 La\n0.950740 0.459311 0.160495 La\n0.332910 0.055202 0.530912 La\n0.926040 0.750000 0.966916 La\n0.332910 0.055202 0.969088 La\n0.926040 0.750000 0.533084 La\n0.950740 0.040689 0.339505 La\n0.049260 0.540689 0.660495 La\n0.047316 0.250000 0.658845 La\n0.332910 0.444798 0.969088 La\n0.636223 0.537686 0.835869 La\n0.635622 0.250000 0.660409 La\n0.073960 0.250000 0.466917 La\n0.364378 0.750000 0.160409 La\n0.950740 0.040689 0.160495 La\n0.387254 0.750000 0.534153 La\n0.636223 0.962314 0.835869 La\n0.612746 0.250000 0.465847 La\n0.667090 0.944798 0.469088 La\n0.667090 0.555202 0.030912 La\n0.950740 0.459311 0.339505 La\n0.636223 0.962314 0.664131 La\n0.387254 0.750000 0.965847 La\n0.635622 0.250000 0.839591 La\n0.636223 0.537686 0.664131 La\n0.952684 0.750000 0.341155 La\n0.049260 0.959311 0.660495 La\n0.363777 0.037686 0.335869 La\n0.073960 0.250000 0.033084 La\n0.332910 0.444798 0.530912 La\n0.047316 0.250000 0.841155 La\n0.667090 0.555202 0.469088 La\n0.363777 0.037686 0.164131 La\n0.667090 0.944798 0.030912 La\n0.841113 0.750000 0.750000 Ti\n0.339129 0.598260 0.750000 Ti\n0.158887 0.250000 0.250000 Ti\n0.155482 0.618606 0.062189 Ti\n0.664657 0.632882 0.250000 Ti\n0.335343 0.132882 0.750000 Ti\n0.543038 0.750000 0.750000 Ti\n0.155482 0.881394 0.062189 Ti\n0.335343 0.367118 0.750000 Ti\n0.664657 0.867118 0.250000 Ti\n0.456962 0.250000 0.250000 Ti\n0.844518 0.381394 0.937811 Ti\n0.339129 0.901740 0.750000 Ti\n0.155482 0.881394 0.437811 Ti\n0.141585 0.750000 0.750000 Ti\n0.844518 0.118606 0.562189 Ti\n0.858415 0.250000 0.250000 Ti\n0.844518 0.118606 0.937811 Ti\n0.660871 0.098260 0.250000 Ti\n0.660871 0.401740 0.250000 Ti\n0.155482 0.618606 0.437811 Ti\n0.844518 0.381394 0.562189 Ti\n0.921753 0.887060 0.070080 S\n0.839500 0.380608 0.043612 S\n0.160500 0.619392 0.956388 S\n0.661334 0.250000 0.181853 S\n0.498306 0.088357 0.066132 S\n0.841779 0.116564 0.829812 S\n0.161225 0.060147 0.425251 S\n0.498306 0.411643 0.066132 S\n0.389024 0.880216 0.068762 S\n0.838775 0.939853 0.574749 S\n0.338877 0.250000 0.673174 S\n0.078247 0.387060 0.929920 S\n0.839500 0.119392 0.043612 S\n0.841779 0.383436 0.829812 S\n0.334162 0.008347 0.670590 S\n0.670241 0.750000 0.011726 S\n0.161225 0.439853 0.074749 S\n0.319732 0.250000 0.331450 S\n0.334162 0.491653 0.670590 S\n0.334162 0.491653 0.829410 S\n0.105859 0.386505 0.750000 S\n0.105859 0.113495 0.750000 S\n0.389024 0.619784 0.068762 S\n0.158221 0.616564 0.170188 S\n0.665838 0.508347 0.170590 S\n0.839500 0.380608 0.456388 S\n0.665838 0.991653 0.329410 S\n0.841779 0.383436 0.670188 S\n0.661123 0.750000 0.173174 S\n0.610976 0.119784 0.931238 S\n0.501694 0.911643 0.566132 S\n0.501694 0.588357 0.566132 S\n0.665838 0.991653 0.170590 S\n0.921753 0.887060 0.429920 S\n0.078247 0.387060 0.570080 S\n0.338877 0.250000 0.826826 S\n0.838775 0.939853 0.925251 S\n0.670241 0.750000 0.488274 S\n0.841779 0.116564 0.670188 S\n0.001605 0.250000 0.334081 S\n0.160500 0.619392 0.543612 S\n0.661334 0.250000 0.318147 S\n0.158221 0.883436 0.170188 S\n0.610976 0.380216 0.931238 S\n0.838775 0.560147 0.574749 S\n0.319732 0.250000 0.168550 S\n0.329759 0.250000 0.988274 S\n0.567976 0.114742 0.750000 S\n0.432024 0.885258 0.250000 S\n0.501694 0.588357 0.933868 S\n0.160500 0.880608 0.956388 S\n0.001605 0.250000 0.165919 S\n0.161225 0.060147 0.074749 S\n0.498306 0.411643 0.433868 S\n0.998395 0.750000 0.665919 S\n0.389024 0.619784 0.431238 S\n0.665838 0.508347 0.329410 S\n0.078247 0.112940 0.929920 S\n0.338666 0.750000 0.681853 S\n0.498306 0.088357 0.433868 S\n0.161225 0.439853 0.425251 S\n0.846545 0.580617 0.750000 S\n0.921753 0.612940 0.070080 S\n0.680268 0.750000 0.831450 S\n0.153455 0.080617 0.250000 S\n0.158221 0.883436 0.329812 S\n0.894141 0.613495 0.250000 S\n0.680268 0.750000 0.668550 S\n0.501694 0.911643 0.933868 S\n0.334162 0.008347 0.829410 S\n0.338666 0.750000 0.818147 S\n0.078247 0.112940 0.570080 S\n0.158221 0.616564 0.329812 S\n0.998395 0.750000 0.834081 S\n0.661123 0.750000 0.326826 S\n0.921753 0.612940 0.429920 S\n0.160500 0.880608 0.543612 S\n0.839500 0.119392 0.456388 S\n0.567976 0.385258 0.750000 S\n0.432024 0.614742 0.250000 S\n0.894141 0.886505 0.250000 S\n0.153455 0.419383 0.250000 S\n0.389024 0.880216 0.431238 S\n0.329759 0.250000 0.511726 S\n0.610976 0.119784 0.568762 S\n0.838775 0.560147 0.925251 S\n0.846545 0.919383 0.750000 S\n0.610976 0.380216 0.568762 S\n0.143329 0.750000 0.435791 O\n0.847786 0.113603 0.250000 O\n0.525304 0.887266 0.750000 O\n0.525304 0.612734 0.750000 O\n0.856671 0.250000 0.935791 O\n0.847786 0.386397 0.250000 O\n0.143329 0.750000 0.064209 O\n0.152214 0.613603 0.750000 O\n0.474696 0.387266 0.250000 O\n0.856671 0.250000 0.564209 O\n0.474696 0.112734 0.250000 O\n0.152214 0.886397 0.750000 O\n",
"nsites": 162,
"nelements": 4,
"elements": [
"La",
"Ti",
"S",
"O"
],
"chemical_system": "La-O-S-Ti",
"density": 4.629916556503005,
"density_atomic": 0.04693840657883504,
"volume": 3451.331474746893,
"volume_molar": 12.829878981693936,
"formula_full": "La40 Ti22 S88 O12",
"formula_reduced": "La20Ti11(S22O3)2",
"formula_anonymous": "A6B11C20D44",
"energy": -1182.37938792,
"energy_per_atom": -7.298638197037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.87138792,
"band_gap": 0.2809999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.163553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.517000Z",
"spacegroup": 59
},
{
"id": "mp-532105",
"created_at": "2022-09-04T14:40:59.439681Z",
"structure_string": "Si54 O108\n1.0\n8.647324 -14.977604 0.000000\n8.647324 14.977604 0.000000\n0.000000 0.000000 12.896127\nSi O\n54 108\ndirect\n0.000000 0.816888 0.379039 Si\n0.000000 0.816888 0.620961 Si\n0.000000 0.813769 0.000000 Si\n0.000000 0.697356 0.196566 Si\n0.000000 0.697356 0.803434 Si\n0.153749 0.666354 0.121738 Si\n0.153749 0.666354 0.878262 Si\n0.000000 0.302644 0.196566 Si\n0.000000 0.302644 0.803434 Si\n0.000000 0.186231 0.000000 Si\n0.000000 0.183112 0.620961 Si\n0.000000 0.183112 0.379039 Si\n0.153749 0.487395 0.121738 Si\n0.153749 0.487395 0.878262 Si\n0.333646 0.846251 0.121738 Si\n0.333646 0.846251 0.878262 Si\n0.512605 0.846251 0.121738 Si\n0.512605 0.846251 0.878262 Si\n0.333646 0.487395 0.121738 Si\n0.333646 0.487395 0.878262 Si\n0.183112 0.183112 0.620961 Si\n0.183112 0.183112 0.379039 Si\n0.186231 0.186231 0.000000 Si\n0.302644 0.302644 0.196566 Si\n0.302644 0.302644 0.803434 Si\n0.512605 0.666354 0.121738 Si\n0.512605 0.666354 0.878262 Si\n0.183112 0.000000 0.620961 Si\n0.183112 0.000000 0.379039 Si\n0.186231 0.000000 0.000000 Si\n0.302644 0.000000 0.196566 Si\n0.302644 0.000000 0.803434 Si\n0.487395 0.333646 0.121738 Si\n0.487395 0.333646 0.878262 Si\n0.697356 0.697356 0.196566 Si\n0.697356 0.697356 0.803434 Si\n0.813769 0.813769 0.000000 Si\n0.816888 0.816888 0.379039 Si\n0.816888 0.816888 0.620961 Si\n0.666354 0.512605 0.121738 Si\n0.666354 0.512605 0.878262 Si\n0.487395 0.153749 0.121738 Si\n0.487395 0.153749 0.878262 Si\n0.666354 0.153749 0.121738 Si\n0.666354 0.153749 0.878262 Si\n0.846251 0.512605 0.121738 Si\n0.846251 0.512605 0.878262 Si\n0.846251 0.333646 0.121738 Si\n0.846251 0.333646 0.878262 Si\n0.697356 0.000000 0.803434 Si\n0.697356 0.000000 0.196566 Si\n0.813769 0.000000 0.000000 Si\n0.816888 0.000000 0.620961 Si\n0.816888 0.000000 0.379039 Si\n0.087714 0.912286 0.000000 O\n0.174912 0.087456 0.647207 O\n0.087456 0.912544 0.352793 O\n0.912544 0.825088 0.352793 O\n0.912286 0.824572 0.000000 O\n0.570392 0.140784 0.156902 O\n0.429608 0.859216 0.843098 O\n0.087456 0.174912 0.647207 O\n0.663542 0.126575 0.000000 O\n0.536967 0.873425 0.000000 O\n0.742400 0.257600 0.860482 O\n0.742400 0.257600 0.139518 O\n0.484800 0.742400 0.139518 O\n0.484800 0.742400 0.860482 O\n0.175428 0.087714 0.000000 O\n0.087456 0.912544 0.647207 O\n0.174912 0.087456 0.352793 O\n0.688637 0.089225 0.190927 O\n0.688637 0.089225 0.809073 O\n0.599413 0.910775 0.190927 O\n0.599413 0.910775 0.809073 O\n0.859216 0.429608 0.843098 O\n0.429608 0.570392 0.156902 O\n0.873425 0.336458 0.000000 O\n0.536967 0.663542 0.000000 O\n0.739748 0.000000 0.308449 O\n0.739748 0.000000 0.691551 O\n0.910775 0.311363 0.190927 O\n0.910775 0.311363 0.809073 O\n0.599413 0.688637 0.190927 O\n0.599413 0.688637 0.809073 O\n0.760525 0.000000 0.103501 O\n0.760525 0.000000 0.896499 O\n0.790516 0.000000 0.500000 O\n0.140784 0.570392 0.156902 O\n0.570392 0.429608 0.843098 O\n0.000000 0.260252 0.308449 O\n0.739748 0.739748 0.308449 O\n0.000000 0.260252 0.691551 O\n0.739748 0.739748 0.691551 O\n0.000000 0.239475 0.103501 O\n0.000000 0.239475 0.896499 O\n0.760525 0.760525 0.103501 O\n0.760525 0.760525 0.896499 O\n0.089225 0.400587 0.190927 O\n0.089225 0.400587 0.809073 O\n0.688637 0.599413 0.190927 O\n0.688637 0.599413 0.809073 O\n0.126575 0.463033 0.000000 O\n0.663542 0.536967 0.000000 O\n0.000000 0.209484 0.500000 O\n0.790516 0.790516 0.500000 O\n0.257600 0.515200 0.860482 O\n0.257600 0.515200 0.139518 O\n0.742400 0.484800 0.860482 O\n0.742400 0.484800 0.139518 O\n0.209484 0.209484 0.500000 O\n0.000000 0.790516 0.500000 O\n0.336458 0.463033 0.000000 O\n0.873425 0.536967 0.000000 O\n0.311363 0.400587 0.190927 O\n0.311363 0.400587 0.809073 O\n0.910775 0.599413 0.190927 O\n0.910775 0.599413 0.809073 O\n0.239475 0.239475 0.103501 O\n0.239475 0.239475 0.896499 O\n0.000000 0.760525 0.103501 O\n0.000000 0.760525 0.896499 O\n0.260252 0.260252 0.308449 O\n0.000000 0.739748 0.308449 O\n0.260252 0.260252 0.691551 O\n0.000000 0.739748 0.691551 O\n0.429608 0.570392 0.843098 O\n0.859216 0.429608 0.156902 O\n0.209484 0.000000 0.500000 O\n0.239475 0.000000 0.103501 O\n0.239475 0.000000 0.896499 O\n0.400587 0.311363 0.190927 O\n0.400587 0.311363 0.809073 O\n0.089225 0.688637 0.190927 O\n0.089225 0.688637 0.809073 O\n0.260252 0.000000 0.308449 O\n0.260252 0.000000 0.691551 O\n0.463033 0.336458 0.000000 O\n0.126575 0.663542 0.000000 O\n0.570392 0.429608 0.156902 O\n0.140784 0.570392 0.843098 O\n0.400587 0.089225 0.190927 O\n0.400587 0.089225 0.809073 O\n0.311363 0.910775 0.190927 O\n0.311363 0.910775 0.809073 O\n0.825088 0.912544 0.352793 O\n0.912544 0.087456 0.647207 O\n0.824572 0.912286 0.000000 O\n0.515200 0.257600 0.139518 O\n0.515200 0.257600 0.860482 O\n0.257600 0.742400 0.860482 O\n0.257600 0.742400 0.139518 O\n0.463033 0.126575 0.000000 O\n0.336458 0.873425 0.000000 O\n0.912544 0.825088 0.647207 O\n0.570392 0.140784 0.843098 O\n0.429608 0.859216 0.156902 O\n0.087714 0.175428 0.000000 O\n0.087456 0.174912 0.352793 O\n0.825088 0.912544 0.647207 O\n0.912544 0.087456 0.352793 O\n0.912286 0.087714 0.000000 O\n",
"nsites": 162,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6128370471833102,
"density_atomic": 0.0484955224131953,
"volume": 3340.514586474914,
"volume_molar": 12.417931512706867,
"formula_full": "Si54 O108",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1354.7346512199997,
"energy_per_atom": -8.362559575432098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1280.53865122,
"band_gap": 5.559,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.172000Z",
"spacegroup": 191
},
{
"id": "mp-652550",
"created_at": "2022-09-04T14:46:06.955912Z",
"structure_string": "Er90 Si54 C18\n1.0\n14.605488 0.000000 0.000000\n-7.302744 12.648724 0.000000\n0.000000 0.000000 18.860772\nEr Si C\n90 54 18\ndirect\n0.156333 0.078166 0.759423 Er\n0.822959 0.411480 0.406973 Er\n0.495031 0.747515 0.093317 Er\n0.851047 0.925524 0.917645 Er\n0.246856 0.493712 0.418805 Er\n0.332809 0.326250 0.167113 Er\n0.579215 0.420785 0.747937 Er\n0.259498 0.518996 0.756821 Er\n0.664955 0.664955 0.000000 Er\n0.326250 0.993441 0.832887 Er\n0.921834 0.078166 0.759423 Er\n0.993441 0.667191 0.167113 Er\n0.740502 0.481004 0.243179 Er\n0.661404 0.000000 0.500000 Er\n0.000000 0.335045 0.000000 Er\n1.000000 0.661404 0.500000 Er\n0.411480 0.588520 0.593027 Er\n0.074476 0.925524 0.917645 Er\n0.747515 0.495031 0.906683 Er\n0.078166 0.156333 0.240577 Er\n0.842057 0.921029 0.573524 Er\n0.921834 0.843667 0.759423 Er\n0.664955 0.000000 0.000000 Er\n0.588520 0.177041 0.406973 Er\n0.259498 0.740502 0.756821 Er\n0.078971 0.921029 0.573524 Er\n0.588520 0.411480 0.406973 Er\n0.925524 0.074476 0.082355 Er\n0.252485 0.747515 0.093317 Er\n0.322768 0.323498 0.332469 Er\n0.493712 0.246856 0.581195 Er\n0.335045 0.335045 0.000000 Er\n1.000000 0.664955 0.000000 Er\n0.661404 0.661404 0.500000 Er\n0.326250 0.332809 0.832887 Er\n0.677232 0.676502 0.667531 Er\n0.078166 0.921834 0.240577 Er\n0.411325 0.588675 0.920814 Er\n0.338596 0.338596 0.500000 Er\n0.481004 0.740502 0.756821 Er\n0.078971 0.157943 0.573524 Er\n0.993441 0.326250 0.167113 Er\n0.843667 0.921834 0.240577 Er\n0.753144 0.246856 0.581195 Er\n0.246856 0.753144 0.418805 Er\n0.252485 0.504969 0.093317 Er\n0.925524 0.851047 0.082355 Er\n0.000730 0.323498 0.332469 Er\n0.999270 0.322768 0.667531 Er\n0.157943 0.078971 0.426476 Er\n0.177350 0.588675 0.920814 Er\n0.006559 0.332809 0.832887 Er\n0.676502 0.677232 0.332469 Er\n0.667191 0.673750 0.832887 Er\n0.506288 0.753144 0.418805 Er\n0.677232 0.000730 0.667531 Er\n0.518996 0.259498 0.243179 Er\n0.323498 0.322768 0.667531 Er\n0.177041 0.588520 0.593027 Er\n0.921029 0.078971 0.426476 Er\n0.753144 0.506288 0.581195 Er\n0.000730 0.677232 0.332469 Er\n0.148952 0.074476 0.082355 Er\n0.335045 0.000000 0.000000 Er\n0.588675 0.177350 0.079186 Er\n0.000000 0.338596 0.500000 Er\n0.420785 0.841570 0.252063 Er\n0.322768 0.999270 0.332469 Er\n0.841570 0.420785 0.747937 Er\n0.504969 0.252485 0.906683 Er\n0.673750 0.667191 0.167113 Er\n0.338596 0.000000 0.500000 Er\n0.411325 0.822650 0.920814 Er\n0.074476 0.148952 0.917645 Er\n0.676502 0.999270 0.332469 Er\n0.822650 0.411325 0.079186 Er\n0.999270 0.676502 0.667531 Er\n0.411480 0.822959 0.593027 Er\n0.588675 0.411325 0.079186 Er\n0.740502 0.259498 0.243179 Er\n0.006559 0.673750 0.832887 Er\n0.747515 0.252485 0.906683 Er\n0.921029 0.842057 0.426476 Er\n0.579215 0.158430 0.747937 Er\n0.332809 0.006559 0.167113 Er\n0.323498 0.000730 0.667531 Er\n0.158430 0.579215 0.252063 Er\n0.420785 0.579215 0.252063 Er\n0.673750 0.006559 0.167113 Er\n0.667191 0.993441 0.832887 Er\n0.200297 0.400594 0.580323 Si\n0.866916 0.133084 0.248088 Si\n0.733831 0.866916 0.751912 Si\n0.464815 0.929631 0.412495 Si\n0.464815 0.535184 0.412495 Si\n0.800123 0.199877 0.752215 Si\n0.067667 0.533833 0.749579 Si\n0.533833 0.067667 0.250421 Si\n0.133084 0.266169 0.751912 Si\n0.400594 0.200297 0.419677 Si\n0.799882 0.599765 0.079085 Si\n0.931632 0.465816 0.914072 Si\n0.200118 0.400235 0.920915 Si\n0.131156 0.868844 0.419558 Si\n0.731878 0.865939 0.089280 Si\n0.268122 0.134061 0.910720 Si\n0.866916 0.733831 0.248088 Si\n0.533833 0.466167 0.250421 Si\n0.262312 0.131156 0.580442 Si\n0.131156 0.262312 0.419558 Si\n0.865939 0.731878 0.910720 Si\n0.068368 0.534184 0.085928 Si\n0.799703 0.200297 0.419677 Si\n0.266169 0.133084 0.248088 Si\n0.800123 0.600246 0.752215 Si\n0.199877 0.399754 0.247785 Si\n0.466167 0.533833 0.749579 Si\n0.929631 0.464815 0.587505 Si\n0.133084 0.866916 0.751912 Si\n0.534184 0.068368 0.914072 Si\n0.134061 0.268122 0.089280 Si\n0.070369 0.535184 0.412495 Si\n0.466167 0.932333 0.749579 Si\n0.799703 0.599406 0.419677 Si\n0.200297 0.799703 0.580323 Si\n0.200118 0.799882 0.920915 Si\n0.535184 0.464815 0.587505 Si\n0.868844 0.737688 0.580442 Si\n0.932333 0.466167 0.250421 Si\n0.535184 0.070369 0.587505 Si\n0.400235 0.200118 0.079085 Si\n0.737688 0.868844 0.419558 Si\n0.600246 0.800123 0.247785 Si\n0.134061 0.865939 0.089280 Si\n0.599765 0.799882 0.920915 Si\n0.399754 0.199877 0.752215 Si\n0.599406 0.799703 0.580323 Si\n0.534184 0.465816 0.914072 Si\n0.865939 0.134061 0.910720 Si\n0.199877 0.800123 0.247785 Si\n0.799882 0.200118 0.079085 Si\n0.868844 0.131156 0.580442 Si\n0.465816 0.931632 0.085928 Si\n0.465816 0.534184 0.085928 Si\n0.500000 0.500000 0.500000 C\n0.666667 0.333333 0.154363 C\n0.000000 0.000000 0.827450 C\n0.333333 0.666667 0.167154 C\n0.000000 0.000000 0.172550 C\n0.666667 0.333333 0.832846 C\n0.500000 0.500000 0.000000 C\n0.333333 0.666667 0.238869 C\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.845637 C\n0.000000 0.500000 0.500000 C\n0.333333 0.666667 0.667625 C\n0.500000 0.000000 0.000000 C\n0.666667 0.333333 0.761131 C\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.666667 0.333333 0.332375 C\n",
"nsites": 162,
"nelements": 3,
"elements": [
"Er",
"Si",
"C"
],
"chemical_system": "C-Er-Si",
"density": 7.9997636668045935,
"density_atomic": 0.046493555688179894,
"volume": 3484.3538551125575,
"volume_molar": 12.952635415516339,
"formula_full": "Er90 Si54 C18",
"formula_reduced": "Er5Si3C",
"formula_anonymous": "AB3C5",
"energy": -961.34711529,
"energy_per_atom": -5.934241452407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.18111529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0144485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.205000Z",
"spacegroup": 164
},
{
"id": "mp-530546",
"created_at": "2022-09-04T14:42:51.913102Z",
"structure_string": "Si54 O108\n1.0\n8.588615 -14.875918 0.000000\n8.588615 14.875918 0.000000\n0.000000 0.000000 12.881054\nSi O\n54 108\ndirect\n0.179147 0.984567 0.000000 Si\n0.180055 0.990582 0.379560 Si\n0.180055 0.990582 0.620440 Si\n0.302310 0.998814 0.195047 Si\n0.302310 0.998814 0.804953 Si\n0.162962 0.684088 0.123395 Si\n0.162962 0.684088 0.876605 Si\n0.001186 0.303496 0.195047 Si\n0.001186 0.303496 0.804953 Si\n0.144722 0.496745 0.123442 Si\n0.144722 0.496745 0.876558 Si\n0.009418 0.189474 0.620440 Si\n0.009418 0.189474 0.379560 Si\n0.015433 0.194580 0.000000 Si\n0.352023 0.855278 0.876558 Si\n0.352023 0.855278 0.123442 Si\n0.315912 0.478875 0.123395 Si\n0.315912 0.478875 0.876605 Si\n0.189474 0.180055 0.379560 Si\n0.189474 0.180055 0.620440 Si\n0.194580 0.179147 0.000000 Si\n0.521125 0.837038 0.876605 Si\n0.521125 0.837038 0.123395 Si\n0.303496 0.302310 0.195047 Si\n0.303496 0.302310 0.804953 Si\n0.503255 0.647977 0.123442 Si\n0.503255 0.647977 0.876558 Si\n0.496745 0.352023 0.123442 Si\n0.496745 0.352023 0.876558 Si\n0.696504 0.697690 0.195047 Si\n0.696504 0.697690 0.804953 Si\n0.478875 0.162962 0.876605 Si\n0.478875 0.162962 0.123395 Si\n0.805420 0.820853 0.000000 Si\n0.810526 0.819945 0.379560 Si\n0.810526 0.819945 0.620440 Si\n0.684088 0.521125 0.876605 Si\n0.684088 0.521125 0.123395 Si\n0.647977 0.144722 0.123442 Si\n0.647977 0.144722 0.876558 Si\n0.984567 0.805420 0.000000 Si\n0.990582 0.810526 0.379560 Si\n0.990582 0.810526 0.620440 Si\n0.855278 0.503255 0.123442 Si\n0.855278 0.503255 0.876558 Si\n0.998814 0.696504 0.195047 Si\n0.998814 0.696504 0.804953 Si\n0.837038 0.315912 0.123395 Si\n0.837038 0.315912 0.876605 Si\n0.697690 0.001186 0.804953 Si\n0.697690 0.001186 0.195047 Si\n0.819945 0.009418 0.620440 Si\n0.819945 0.009418 0.379560 Si\n0.820853 0.015433 0.000000 Si\n0.410840 0.339932 0.811488 O\n0.410840 0.339932 0.188512 O\n0.070908 0.410840 0.811488 O\n0.070908 0.410840 0.188512 O\n0.444340 0.859634 0.838672 O\n0.444340 0.859634 0.161328 O\n0.642720 0.121442 0.000000 O\n0.541459 0.859029 0.000000 O\n0.731524 0.245396 0.145508 O\n0.731524 0.245396 0.854492 O\n0.486128 0.731524 0.145508 O\n0.486128 0.731524 0.854492 O\n0.859634 0.415294 0.161328 O\n0.859634 0.415294 0.838672 O\n0.613935 0.898422 0.186756 O\n0.613935 0.898422 0.813244 O\n0.521278 0.642720 0.000000 O\n0.859029 0.317570 0.000000 O\n0.745195 0.013500 0.307173 O\n0.745195 0.013500 0.692827 O\n0.770259 0.021801 0.896770 O\n0.770259 0.021801 0.103230 O\n0.898422 0.284487 0.186756 O\n0.898422 0.284487 0.813244 O\n0.792449 0.011167 0.500000 O\n0.731695 0.745195 0.692827 O\n0.731695 0.745195 0.307173 O\n0.823936 0.918686 0.645000 O\n0.823936 0.918686 0.355000 O\n0.748458 0.770259 0.896770 O\n0.748458 0.770259 0.103230 O\n0.584706 0.444340 0.838672 O\n0.584706 0.444340 0.161328 O\n0.824090 0.922958 0.000000 O\n0.918686 0.094751 0.645000 O\n0.918686 0.094751 0.355000 O\n0.922958 0.098867 0.000000 O\n0.339932 0.929092 0.811488 O\n0.339932 0.929092 0.188512 O\n0.781281 0.792449 0.500000 O\n0.013500 0.268305 0.692827 O\n0.013500 0.268305 0.307173 O\n0.121442 0.478722 0.000000 O\n0.021801 0.251542 0.103230 O\n0.021801 0.251542 0.896770 O\n0.011167 0.218719 0.500000 O\n0.715513 0.613935 0.813244 O\n0.715513 0.613935 0.186756 O\n0.682430 0.541459 0.000000 O\n0.245396 0.513872 0.145508 O\n0.245396 0.513872 0.854492 O\n0.901133 0.824090 0.000000 O\n0.905249 0.823936 0.645000 O\n0.905249 0.823936 0.355000 O\n0.094751 0.176064 0.645000 O\n0.094751 0.176064 0.355000 O\n0.098867 0.175910 0.000000 O\n0.754604 0.486128 0.145508 O\n0.754604 0.486128 0.854492 O\n0.317570 0.458541 0.000000 O\n0.284487 0.386065 0.813244 O\n0.284487 0.386065 0.186756 O\n0.988833 0.781281 0.500000 O\n0.978199 0.748458 0.103230 O\n0.978199 0.748458 0.896770 O\n0.878558 0.521278 0.000000 O\n0.986500 0.731695 0.692827 O\n0.986500 0.731695 0.307173 O\n0.218719 0.207551 0.500000 O\n0.660068 0.070908 0.811488 O\n0.660068 0.070908 0.188512 O\n0.077042 0.901133 0.000000 O\n0.081314 0.905249 0.645000 O\n0.081314 0.905249 0.355000 O\n0.175910 0.077042 0.000000 O\n0.415294 0.555660 0.838672 O\n0.415294 0.555660 0.161328 O\n0.251542 0.229741 0.896770 O\n0.251542 0.229741 0.103230 O\n0.176064 0.081314 0.645000 O\n0.176064 0.081314 0.355000 O\n0.268305 0.254805 0.692827 O\n0.268305 0.254805 0.307173 O\n0.207551 0.988833 0.500000 O\n0.101578 0.715513 0.186756 O\n0.101578 0.715513 0.813244 O\n0.229741 0.978199 0.896770 O\n0.229741 0.978199 0.103230 O\n0.254805 0.986500 0.307173 O\n0.254805 0.986500 0.692827 O\n0.140971 0.682430 0.000000 O\n0.478722 0.357280 0.000000 O\n0.386065 0.101578 0.186756 O\n0.386065 0.101578 0.813244 O\n0.140366 0.584706 0.161328 O\n0.140366 0.584706 0.838672 O\n0.513872 0.268476 0.145508 O\n0.513872 0.268476 0.854492 O\n0.268476 0.754604 0.145508 O\n0.268476 0.754604 0.854492 O\n0.458541 0.140971 0.000000 O\n0.357280 0.878558 0.000000 O\n0.555660 0.140366 0.838672 O\n0.555660 0.140366 0.161328 O\n0.929092 0.589160 0.811488 O\n0.929092 0.589160 0.188512 O\n0.589160 0.660068 0.811488 O\n0.589160 0.660068 0.188512 O\n",
"nsites": 162,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6368751505638435,
"density_atomic": 0.049218311106136864,
"volume": 3291.457922045618,
"volume_molar": 12.23556969887396,
"formula_full": "Si54 O108",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1354.7552693000002,
"energy_per_atom": -8.362686847530865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1280.5592693,
"band_gap": 5.5612,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.472000Z",
"spacegroup": 175
},
{
"id": "mp-616616",
"created_at": "2022-09-04T14:46:00.559497Z",
"structure_string": "Sr30 Fe20 Bi20 O92\n1.0\n13.745759 -16.409030 0.000000\n13.745759 16.409030 0.000000\n0.000000 0.000000 5.546359\nSr Fe Bi O\n30 20 20 92\ndirect\n0.688463 0.210210 0.253087 Sr\n0.500000 0.000000 0.255108 Sr\n0.187176 0.907851 0.256567 Sr\n0.789790 0.311537 0.746913 Sr\n0.210210 0.688463 0.746913 Sr\n0.005310 0.280609 0.249649 Sr\n0.092149 0.812824 0.743433 Sr\n0.719391 0.994690 0.750351 Sr\n0.530174 0.787046 0.746324 Sr\n0.994690 0.719391 0.249649 Sr\n0.311537 0.789790 0.253087 Sr\n0.677895 0.431118 0.751121 Sr\n0.907851 0.187176 0.743433 Sr\n0.407174 0.894174 0.751347 Sr\n0.000000 0.500000 0.744892 Sr\n0.212954 0.469826 0.253676 Sr\n0.812824 0.092149 0.256567 Sr\n0.893229 0.625775 0.742207 Sr\n0.322105 0.568882 0.751121 Sr\n0.894174 0.407174 0.248653 Sr\n0.787046 0.530174 0.253676 Sr\n0.106771 0.374225 0.742207 Sr\n0.568882 0.322105 0.248879 Sr\n0.592826 0.105826 0.751347 Sr\n0.431118 0.677895 0.248879 Sr\n0.374225 0.106771 0.257793 Sr\n0.105826 0.592826 0.248653 Sr\n0.625775 0.893229 0.257793 Sr\n0.469826 0.212954 0.746324 Sr\n0.280609 0.005310 0.750351 Sr\n0.847516 0.249896 0.246383 Fe\n0.944545 0.563222 0.244660 Fe\n0.050566 0.655604 0.747847 Fe\n0.152484 0.750104 0.246383 Fe\n0.249896 0.847516 0.753617 Fe\n0.655604 0.050566 0.252153 Fe\n0.730258 0.372324 0.249496 Fe\n0.163237 0.530073 0.749363 Fe\n0.269742 0.627676 0.249496 Fe\n0.372324 0.730258 0.750504 Fe\n0.469927 0.836763 0.250637 Fe\n0.436778 0.055455 0.755340 Fe\n0.627676 0.269742 0.750504 Fe\n0.836763 0.469927 0.749363 Fe\n0.563222 0.944545 0.755340 Fe\n0.055455 0.436778 0.244660 Fe\n0.344396 0.949434 0.252153 Fe\n0.530073 0.163237 0.250637 Fe\n0.750104 0.152484 0.753617 Fe\n0.949434 0.344396 0.747847 Fe\n0.808773 0.912812 0.229630 Bi\n0.716480 0.624059 0.774277 Bi\n0.282796 0.183138 0.780809 Bi\n0.396891 0.481475 0.212048 Bi\n0.481475 0.396891 0.787952 Bi\n0.087188 0.191227 0.770370 Bi\n0.007508 0.899963 0.220165 Bi\n0.183138 0.282796 0.219191 Bi\n0.816862 0.717204 0.219191 Bi\n0.992492 0.100037 0.220165 Bi\n0.899963 0.007508 0.779835 Bi\n0.191227 0.087188 0.229630 Bi\n0.518525 0.603109 0.787952 Bi\n0.912812 0.808773 0.770370 Bi\n0.375941 0.283520 0.225723 Bi\n0.100037 0.992492 0.779835 Bi\n0.603109 0.518525 0.212048 Bi\n0.717204 0.816862 0.780809 Bi\n0.624059 0.716480 0.225723 Bi\n0.283520 0.375941 0.774277 Bi\n0.921840 0.813579 0.154565 O\n0.813579 0.921840 0.845435 O\n0.884629 0.523180 0.998894 O\n0.835905 0.069764 0.733374 O\n0.272535 0.170988 0.165564 O\n0.930236 0.164095 0.266626 O\n0.900737 0.012874 0.165923 O\n0.500000 0.000000 0.762120 O\n0.549389 0.639689 0.135520 O\n0.787992 0.309414 0.236056 O\n0.523180 0.884629 0.001106 O\n0.877039 0.650979 0.257414 O\n0.009583 0.382875 0.993439 O\n0.330834 0.669166 0.000000 O\n0.012874 0.900737 0.834077 O\n0.743763 0.974012 0.274360 O\n0.829012 0.727465 0.834436 O\n0.987126 0.099263 0.834077 O\n0.170988 0.272535 0.834436 O\n0.990417 0.617125 0.993439 O\n0.191648 0.808352 0.000000 O\n0.113767 0.478960 0.493236 O\n0.668882 0.461831 0.299385 O\n0.672247 0.327753 0.500000 O\n0.521040 0.886233 0.506764 O\n0.290808 0.904939 0.505548 O\n0.309414 0.787992 0.763944 O\n0.007824 0.384822 0.498091 O\n0.906623 0.288498 0.997498 O\n0.558005 0.441995 0.000000 O\n0.669166 0.330834 0.000000 O\n0.220521 0.575037 0.502985 O\n0.594298 0.107391 0.242554 O\n0.478960 0.113767 0.506764 O\n0.538169 0.331118 0.700615 O\n0.093377 0.711502 0.997498 O\n0.461831 0.668882 0.700615 O\n0.779479 0.424963 0.502985 O\n0.808352 0.191648 0.000000 O\n0.776573 0.557908 0.728998 O\n0.775997 0.428977 0.998365 O\n0.405702 0.892609 0.242554 O\n0.078160 0.186421 0.154565 O\n0.099263 0.987126 0.165923 O\n0.349021 0.122961 0.742586 O\n0.441995 0.558005 0.000000 O\n0.904939 0.290808 0.494452 O\n0.575037 0.220521 0.497015 O\n0.223427 0.442092 0.728998 O\n0.711502 0.093377 0.002502 O\n0.557908 0.776573 0.271002 O\n0.115371 0.476820 0.998894 O\n0.690586 0.212008 0.763944 O\n0.265113 0.360274 0.153132 O\n0.615178 0.992176 0.501909 O\n0.650979 0.877039 0.742586 O\n0.805378 0.194622 0.500000 O\n0.000000 0.500000 0.237880 O\n0.224003 0.571023 0.998365 O\n0.382875 0.009583 0.006561 O\n0.069764 0.835905 0.266626 O\n0.639689 0.549389 0.864480 O\n0.256237 0.025988 0.274360 O\n0.194622 0.805378 0.500000 O\n0.424963 0.779479 0.497015 O\n0.476820 0.115371 0.001106 O\n0.734887 0.639726 0.153132 O\n0.617125 0.990417 0.006561 O\n0.288498 0.906623 0.002502 O\n0.571023 0.224003 0.001635 O\n0.025988 0.256237 0.725640 O\n0.428977 0.775997 0.001635 O\n0.892609 0.405702 0.757446 O\n0.122961 0.349021 0.257414 O\n0.442092 0.223427 0.271002 O\n0.727465 0.829012 0.165564 O\n0.095061 0.709192 0.494452 O\n0.709192 0.095061 0.505548 O\n0.360311 0.450611 0.864480 O\n0.327753 0.672247 0.500000 O\n0.450611 0.360311 0.135520 O\n0.974012 0.743763 0.725640 O\n0.107391 0.594298 0.757446 O\n0.331118 0.538169 0.299385 O\n0.992176 0.615178 0.498091 O\n0.164095 0.930236 0.733374 O\n0.186421 0.078160 0.845435 O\n0.384822 0.007824 0.501909 O\n0.212008 0.690586 0.236056 O\n0.639726 0.734887 0.846868 O\n0.360274 0.265113 0.846868 O\n0.886233 0.521040 0.493236 O\n",
"nsites": 162,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Sr",
"density": 6.2366469208269875,
"density_atomic": 0.06474785832618105,
"volume": 2502.013258629972,
"volume_molar": 9.300911127688874,
"formula_full": "Sr30 Fe20 Bi20 O92",
"formula_reduced": "Sr15Fe10(Bi5O23)2",
"formula_anonymous": "A10B10C15D46",
"energy": -1115.44459947,
"energy_per_atom": -6.885460490555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1007.12059947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.001927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.390000Z",
"spacegroup": 21
},
{
"id": "mp-1204914",
"created_at": "2022-09-04T14:46:21.199532Z",
"structure_string": "V12 Sb2 H70 C24 Cl16 O38\n1.0\n10.498377 0.000000 0.000000\n-0.522544 13.604511 0.000000\n-3.685297 -0.199944 15.294658\nV Sb H C Cl O\n12 2 70 24 16 38\ndirect\n0.899063 0.349603 0.622296 V\n0.100937 0.650397 0.377704 V\n0.686908 0.243977 0.704559 V\n0.313092 0.756023 0.295441 V\n0.913366 0.385711 0.831429 V\n0.086634 0.614289 0.168571 V\n0.138434 0.258427 0.773650 V\n0.861566 0.741573 0.226350 V\n0.915385 0.111223 0.653993 V\n0.084615 0.888777 0.346007 V\n0.918720 0.148178 0.860333 V\n0.081280 0.851822 0.139667 V\n0.577259 0.236151 0.186917 Sb\n0.422741 0.763849 0.813083 Sb\n0.965195 0.565824 0.642229 H\n0.034805 0.434176 0.357771 H\n0.940052 0.597116 0.748152 H\n0.059948 0.402884 0.251848 H\n0.087218 0.538542 0.738977 H\n0.912782 0.461458 0.261023 H\n0.191310 0.306143 0.572007 H\n0.808690 0.693857 0.427993 H\n0.162420 0.434132 0.584287 H\n0.837580 0.565868 0.415713 H\n0.290356 0.376238 0.662039 H\n0.709644 0.623762 0.337961 H\n0.920284 0.279814 0.445974 H\n0.079716 0.720186 0.554026 H\n0.976583 0.156515 0.466470 H\n0.023417 0.843485 0.533530 H\n0.804560 0.179496 0.443315 H\n0.195440 0.820504 0.556685 H\n0.521411 0.389690 0.774258 H\n0.478589 0.610310 0.225742 H\n0.642452 0.469983 0.844133 H\n0.357548 0.530017 0.155867 H\n0.616367 0.477422 0.727419 H\n0.383633 0.522578 0.272581 H\n0.605999 0.124679 0.511982 H\n0.394001 0.875321 0.488018 H\n0.656093 0.007821 0.558188 H\n0.343907 0.992179 0.441812 H\n0.529662 0.072034 0.592929 H\n0.470338 0.927966 0.407071 H\n0.643009 0.222328 0.907336 H\n0.356991 0.777672 0.092664 H\n0.538507 0.140093 0.828918 H\n0.461493 0.859907 0.171082 H\n0.664034 0.092041 0.914638 H\n0.335966 0.907959 0.085362 H\n0.294927 0.434004 0.891580 H\n0.705073 0.565996 0.108420 H\n0.171641 0.469015 0.947386 H\n0.828359 0.530985 0.052614 H\n0.244895 0.351769 0.967510 H\n0.755105 0.648231 0.032490 H\n0.060952 0.294884 0.035765 H\n0.939048 0.705116 0.964235 H\n0.907611 0.351379 0.030030 H\n0.092389 0.648621 0.969970 H\n0.918648 0.220397 0.042524 H\n0.081352 0.779603 0.957476 H\n0.222164 0.017260 0.709752 H\n0.777836 0.982740 0.290248 H\n0.181821 0.070191 0.603242 H\n0.818179 0.929809 0.396758 H\n0.305583 0.129488 0.688990 H\n0.694417 0.870512 0.311010 H\n0.182574 0.027150 0.862816 H\n0.817426 0.972850 0.137184 H\n0.300270 0.123326 0.910891 H\n0.699730 0.876674 0.089109 H\n0.186601 0.073497 0.970501 H\n0.813399 0.926503 0.029499 H\n0.749220 0.953544 0.761785 H\n0.250780 0.046456 0.238215 H\n0.886246 0.902692 0.729038 H\n0.113754 0.097308 0.270962 H\n0.891794 0.922794 0.843341 H\n0.108206 0.077206 0.156659 H\n0.470971 0.297389 0.398817 H\n0.529029 0.702611 0.601183 H\n0.479028 0.306840 0.515251 H\n0.520972 0.693160 0.484749 H\n0.981418 0.543534 0.710811 C\n0.018582 0.456466 0.289189 C\n0.191759 0.366036 0.619231 C\n0.808241 0.633964 0.380769 C\n0.903405 0.208852 0.475092 C\n0.096595 0.791148 0.524908 C\n0.617881 0.427699 0.782568 C\n0.382119 0.572301 0.217432 C\n0.621912 0.080208 0.571625 C\n0.378088 0.919792 0.428375 C\n0.637907 0.153368 0.869749 C\n0.362093 0.846632 0.130251 C\n0.211845 0.407789 0.917901 C\n0.788155 0.592211 0.082099 C\n0.953728 0.285675 0.012708 C\n0.046272 0.714325 0.987292 C\n0.212150 0.086600 0.673716 C\n0.787850 0.913400 0.326284 C\n0.200364 0.092910 0.905518 C\n0.799636 0.907090 0.094482 C\n0.856803 0.950504 0.776827 C\n0.143197 0.049496 0.223173 C\n0.416689 0.309417 0.449127 C\n0.583311 0.690583 0.550873 C\n0.527449 0.098002 0.085697 Cl\n0.472551 0.901998 0.914303 Cl\n0.347323 0.269649 0.163657 Cl\n0.652677 0.730351 0.836343 Cl\n0.594521 0.343604 0.068254 Cl\n0.405479 0.656396 0.931746 Cl\n0.808283 0.202294 0.214337 Cl\n0.191717 0.797706 0.785663 Cl\n0.555519 0.127132 0.305169 Cl\n0.444481 0.872868 0.694831 Cl\n0.632053 0.373127 0.289652 Cl\n0.367947 0.626873 0.710348 Cl\n0.293296 0.213274 0.438259 Cl\n0.706704 0.786726 0.561741 Cl\n0.349576 0.427111 0.434503 Cl\n0.650424 0.572889 0.565497 Cl\n0.899201 0.419563 0.540004 O\n0.100799 0.580437 0.459996 O\n0.528356 0.236536 0.678675 O\n0.471644 0.763464 0.321325 O\n0.907956 0.480498 0.892964 O\n0.092044 0.519502 0.107036 O\n0.296584 0.264300 0.797257 O\n0.703416 0.735700 0.202743 O\n0.917513 0.014676 0.593542 O\n0.082487 0.985324 0.406458 O\n0.917467 0.078328 0.942548 O\n0.082533 0.921672 0.057452 O\n0.726789 0.323895 0.620155 O\n0.273211 0.676105 0.379845 O\n0.914508 0.449573 0.714110 O\n0.085492 0.550427 0.285890 O\n0.100195 0.342599 0.672447 O\n0.899805 0.657401 0.327553 O\n0.914420 0.223979 0.567410 O\n0.085580 0.776021 0.432590 O\n0.715082 0.354234 0.786566 O\n0.284918 0.645766 0.213434 O\n0.719460 0.127045 0.640982 O\n0.280540 0.872955 0.359018 O\n0.728053 0.158776 0.813008 O\n0.271947 0.841224 0.186992 O\n0.110663 0.366103 0.847173 O\n0.889337 0.633897 0.152827 O\n0.918227 0.272586 0.919051 O\n0.081773 0.727414 0.080949 O\n0.113123 0.143304 0.698572 O\n0.886877 0.856696 0.301428 O\n0.109541 0.167742 0.870322 O\n0.890459 0.832258 0.129678 O\n0.915878 0.047200 0.772507 O\n0.084122 0.952800 0.227493 O\n0.921073 0.245909 0.745933 O\n0.078927 0.754091 0.254067 O\n",
"nsites": 162,
"nelements": 6,
"elements": [
"V",
"Sb",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Sb-V",
"density": 1.8159093368224875,
"density_atomic": 0.07416007216838409,
"volume": 2184.4638936188067,
"volume_molar": 8.120462378092666,
"formula_full": "V12 Sb2 H70 C24 Cl16 O38",
"formula_reduced": "V6SbH35C12Cl8O19",
"formula_anonymous": "AB6C8D12E19F35",
"energy": -943.57427801,
"energy_per_atom": -5.824532580308642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -887.24427801,
"band_gap": 0.1016,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.3908778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.966000Z",
"spacegroup": 2
},
{
"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-685353",
"created_at": "2022-09-04T14:39:29.806198Z",
"structure_string": "Bi60 P4 O100\n1.0\n15.516008 -7.313125 0.000000\n15.516008 7.313125 0.000000\n12.069130 0.000000 12.188701\nBi P O\n60 4 100\ndirect\n0.272929 0.117643 0.420866 Bi\n0.200097 0.022784 0.722438 Bi\n0.516030 0.173403 0.321066 Bi\n0.412651 0.112507 0.607189 Bi\n0.207290 0.076577 0.907839 Bi\n0.696196 0.200989 0.353419 Bi\n0.505123 0.013090 0.812550 Bi\n0.472736 0.318285 0.618453 Bi\n0.976533 0.112306 0.317600 Bi\n0.750776 0.094799 0.599769 Bi\n0.409742 0.207993 0.915425 Bi\n0.717655 0.017460 0.870785 Bi\n0.719244 0.373658 0.518489 Bi\n0.994163 0.154684 0.503797 Bi\n0.612587 0.308837 0.816821 Bi\n0.420866 0.272929 0.117643 Bi\n0.921914 0.098764 0.790434 Bi\n0.897647 0.393484 0.556327 Bi\n0.722438 0.200097 0.022784 Bi\n0.679169 0.514822 0.815660 Bi\n0.173403 0.321066 0.516030 Bi\n0.969594 0.279403 0.801938 Bi\n0.607189 0.412651 0.112507 Bi\n0.907839 0.207290 0.076577 Bi\n0.917361 0.569122 0.718061 Bi\n0.200989 0.353419 0.696196 Bi\n0.812550 0.505123 0.013090 Bi\n0.618453 0.472736 0.318285 Bi\n0.112306 0.317600 0.976533 Bi\n0.094799 0.599769 0.750776 Bi\n0.915425 0.409742 0.207993 Bi\n0.870785 0.717655 0.017460 Bi\n0.373658 0.518489 0.719244 Bi\n0.154684 0.503797 0.994163 Bi\n0.816821 0.612587 0.308837 Bi\n0.117643 0.420866 0.272929 Bi\n0.098764 0.790434 0.921914 Bi\n0.393484 0.556327 0.897647 Bi\n0.022784 0.722438 0.200097 Bi\n0.815660 0.679169 0.514822 Bi\n0.321066 0.516030 0.173403 Bi\n0.279403 0.801938 0.969594 Bi\n0.112507 0.607189 0.412651 Bi\n0.076577 0.907839 0.207290 Bi\n0.569122 0.718061 0.917361 Bi\n0.353419 0.696196 0.200989 Bi\n0.013090 0.812550 0.505123 Bi\n0.318285 0.618453 0.472736 Bi\n0.317600 0.976533 0.112306 Bi\n0.599769 0.750776 0.094799 Bi\n0.207993 0.915425 0.409742 Bi\n0.017460 0.870785 0.717655 Bi\n0.518489 0.719244 0.373658 Bi\n0.503797 0.994163 0.154684 Bi\n0.308837 0.816821 0.612587 Bi\n0.790434 0.921914 0.098764 Bi\n0.556327 0.897647 0.393484 Bi\n0.514822 0.815660 0.679169 Bi\n0.801938 0.969594 0.279403 Bi\n0.718061 0.917361 0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 O\n0.545202 0.181242 0.921846 O\n0.564932 0.564932 0.564932 O\n0.439382 0.437961 0.842036 O\n0.842036 0.439382 0.437961 O\n0.755730 0.116468 0.874004 O\n0.875842 0.250381 0.626971 O\n0.670479 0.494580 0.669746 O\n0.070472 0.330463 0.445516 O\n0.580208 0.320403 0.949907 O\n0.850145 0.224418 0.850447 O\n0.517940 0.273913 0.160185 O\n0.030971 0.275231 0.650399 O\n0.680791 0.680791 0.680791 O\n0.849777 0.470525 0.729793 O\n0.721570 0.345357 0.984466 O\n0.671524 0.556629 0.919817 O\n0.057659 0.427646 0.671607 O\n0.295103 0.470163 0.470462 O\n0.470163 0.470462 0.295103 O\n0.129994 0.248353 0.867525 O\n0.739437 0.382208 0.126396 O\n0.764779 0.764779 0.764779 O\n0.638524 0.637342 0.041900 O\n0.041900 0.638524 0.637342 O\n0.951630 0.323132 0.074194 O\n0.074551 0.452836 0.828533 O\n0.871488 0.694655 0.868626 O\n0.268924 0.530627 0.645321 O\n0.782961 0.521585 0.143911 O\n0.039758 0.443482 0.037070 O\n0.717715 0.471714 0.358208 O\n0.229451 0.475880 0.852712 O\n0.878196 0.878196 0.878196 O\n0.042658 0.672800 0.928401 O\n0.921846 0.545202 0.181242 O\n0.874004 0.755730 0.116468 O\n0.250381 0.626971 0.875842 O\n0.494580 0.669746 0.670479 O\n0.669746 0.670479 0.494580 O\n0.330463 0.445516 0.070472 O\n0.949907 0.580208 0.320403 O\n0.945981 0.945981 0.945981 O\n0.850447 0.850145 0.224418 O\n0.224418 0.850447 0.850145 O\n0.160185 0.517940 0.273913 O\n0.275231 0.650399 0.030971 O\n0.108315 0.838138 0.108005 O\n0.470525 0.729793 0.849777 O\n0.984466 0.721570 0.345357 O\n0.243892 0.634303 0.243845 O\n0.919817 0.671524 0.556629 O\n0.427646 0.671607 0.057659 O\n0.248353 0.867525 0.129994 O\n0.126396 0.739437 0.382208 O\n0.074194 0.951630 0.323132 O\n0.452836 0.828533 0.074551 O\n0.694655 0.868626 0.871488 O\n0.868626 0.871488 0.694655 O\n0.530627 0.645321 0.268924 O\n0.143911 0.782961 0.521585 O\n0.358208 0.717715 0.471714 O\n0.475880 0.852712 0.229451 O\n0.672800 0.928401 0.042658 O\n0.181242 0.921846 0.545202 O\n0.437961 0.842036 0.439382 O\n0.116468 0.874004 0.755730 O\n0.626971 0.875842 0.250381 O\n0.320403 0.949907 0.580208 O\n0.729793 0.849777 0.470525 O\n0.345357 0.984466 0.721570 O\n0.556629 0.919817 0.671524 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 8.562078142737068,
"density_atomic": 0.05928890606826851,
"volume": 2766.116140027299,
"volume_molar": 10.15728094740992,
"formula_full": "Bi60 P4 O100",
"formula_reduced": "Bi15PO25",
"formula_anonymous": "AB15C25",
"energy": -1036.94975475,
"energy_per_atom": -6.3228643582317074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.24975475,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 146
},
{
"id": "mp-679928",
"created_at": "2022-09-04T14:39:32.978069Z",
"structure_string": "Rb12 Pr8 N36 O108\n1.0\n13.915949 0.000000 0.000000\n0.000000 13.915949 0.000000\n0.000000 0.000000 13.915949\nRb Pr N O\n12 8 36 108\ndirect\n0.304334 0.945666 0.125000 Rb\n0.625000 0.195666 0.054334 Rb\n0.554334 0.875000 0.804334 Rb\n0.695666 0.445666 0.375000 Rb\n0.445666 0.375000 0.695666 Rb\n0.375000 0.695666 0.445666 Rb\n0.804334 0.554334 0.875000 Rb\n0.125000 0.304334 0.945666 Rb\n0.195666 0.054334 0.625000 Rb\n0.054334 0.625000 0.195666 Rb\n0.875000 0.804334 0.554334 Rb\n0.945666 0.125000 0.304334 Rb\n0.555403 0.055403 0.444597 Pr\n0.055403 0.444597 0.555403 Pr\n0.944597 0.944597 0.944597 Pr\n0.305403 0.305403 0.305403 Pr\n0.194597 0.694597 0.805403 Pr\n0.805403 0.194597 0.694597 Pr\n0.444597 0.555403 0.055403 Pr\n0.694597 0.805403 0.194597 Pr\n0.861421 0.095778 0.076040 N\n0.095778 0.076040 0.861421 N\n0.076040 0.861421 0.095778 N\n0.154222 0.388579 0.173960 N\n0.173960 0.154222 0.388579 N\n0.326040 0.845778 0.888579 N\n0.875000 0.983675 0.733675 N\n0.016325 0.233675 0.625000 N\n0.845778 0.888579 0.326040 N\n0.483675 0.766325 0.125000 N\n0.625000 0.016325 0.233675 N\n0.423960 0.138579 0.595778 N\n0.345778 0.611421 0.673960 N\n0.576040 0.638579 0.904222 N\n0.233675 0.625000 0.016325 N\n0.733675 0.875000 0.983675 N\n0.904222 0.576040 0.638579 N\n0.611421 0.673960 0.345778 N\n0.654222 0.111421 0.826040 N\n0.983675 0.733675 0.875000 N\n0.125000 0.483675 0.766325 N\n0.111421 0.826040 0.654222 N\n0.375000 0.516325 0.266325 N\n0.516325 0.266325 0.375000 N\n0.766325 0.125000 0.483675 N\n0.404222 0.923960 0.361421 N\n0.638579 0.904222 0.576040 N\n0.388579 0.173960 0.154222 N\n0.138579 0.595778 0.423960 N\n0.673960 0.345778 0.611421 N\n0.266325 0.375000 0.516325 N\n0.595778 0.423960 0.138579 N\n0.826040 0.654222 0.111421 N\n0.361421 0.404222 0.923960 N\n0.888579 0.326040 0.845778 N\n0.923960 0.361421 0.404222 N\n0.173305 0.658338 0.369496 O\n0.672197 0.074009 0.744033 O\n0.658338 0.369496 0.173305 O\n0.096832 0.400656 0.744476 O\n0.255524 0.596832 0.099344 O\n0.119496 0.091662 0.423305 O\n0.700763 0.125000 0.549237 O\n0.172197 0.425991 0.255967 O\n0.849344 0.153168 0.505524 O\n0.422197 0.005967 0.324009 O\n0.841662 0.630504 0.673305 O\n0.869496 0.326695 0.341662 O\n0.650656 0.846832 0.005524 O\n0.574009 0.755967 0.327803 O\n0.950763 0.299237 0.625000 O\n0.935793 0.047057 0.099992 O\n0.005524 0.650656 0.846832 O\n0.599344 0.244476 0.403168 O\n0.922197 0.494033 0.675991 O\n0.755967 0.327803 0.574009 O\n0.158338 0.130504 0.826695 O\n0.425991 0.255967 0.172197 O\n0.400656 0.744476 0.096832 O\n0.900656 0.755524 0.903168 O\n0.125000 0.549237 0.700763 O\n0.130504 0.826695 0.158338 O\n0.423305 0.119496 0.091662 O\n0.435793 0.452943 0.900008 O\n0.299237 0.625000 0.950763 O\n0.875000 0.049237 0.799237 O\n0.630504 0.673305 0.841662 O\n0.744033 0.672197 0.074009 O\n0.049237 0.799237 0.875000 O\n0.994476 0.150656 0.653168 O\n0.255967 0.172197 0.425991 O\n0.923305 0.380504 0.908338 O\n0.824009 0.077803 0.994033 O\n0.814207 0.349992 0.797057 O\n0.175991 0.577803 0.505967 O\n0.599992 0.564207 0.952943 O\n0.826695 0.158338 0.130504 O\n0.846832 0.005524 0.650656 O\n0.952943 0.599992 0.564207 O\n0.047057 0.099992 0.935793 O\n0.547057 0.400008 0.064207 O\n0.403168 0.599344 0.244476 O\n0.505524 0.849344 0.153168 O\n0.653168 0.994476 0.150656 O\n0.369496 0.173305 0.658338 O\n0.564207 0.952943 0.599992 O\n0.349344 0.346832 0.494476 O\n0.650008 0.297057 0.685793 O\n0.494476 0.349344 0.346832 O\n0.452943 0.900008 0.435793 O\n0.346832 0.494476 0.349344 O\n0.619496 0.408338 0.576695 O\n0.349992 0.797057 0.814207 O\n0.185793 0.849992 0.702943 O\n0.327803 0.574009 0.755967 O\n0.341662 0.869496 0.326695 O\n0.994033 0.824009 0.077803 O\n0.744476 0.096832 0.400656 O\n0.685793 0.650008 0.297057 O\n0.326695 0.341662 0.869496 O\n0.408338 0.576695 0.619496 O\n0.297057 0.685793 0.650008 O\n0.150656 0.653168 0.994476 O\n0.900008 0.435793 0.452943 O\n0.494033 0.675991 0.922197 O\n0.675991 0.922197 0.494033 O\n0.324009 0.422197 0.005967 O\n0.702943 0.185793 0.849992 O\n0.074009 0.744033 0.672197 O\n0.150008 0.202943 0.314207 O\n0.755524 0.903168 0.900656 O\n0.400008 0.064207 0.547057 O\n0.880504 0.591662 0.076695 O\n0.314207 0.150008 0.202943 O\n0.244033 0.827803 0.925991 O\n0.673305 0.841662 0.630504 O\n0.153168 0.505524 0.849344 O\n0.591662 0.076695 0.880504 O\n0.577803 0.505967 0.175991 O\n0.849992 0.702943 0.185793 O\n0.827803 0.925991 0.244033 O\n0.925991 0.244033 0.827803 O\n0.091662 0.423305 0.119496 O\n0.505967 0.175991 0.577803 O\n0.064207 0.547057 0.400008 O\n0.200763 0.375000 0.450763 O\n0.005967 0.324009 0.422197 O\n0.380504 0.908338 0.923305 O\n0.799237 0.875000 0.049237 O\n0.099344 0.255524 0.596832 O\n0.576695 0.619496 0.408338 O\n0.797057 0.814207 0.349992 O\n0.077803 0.994033 0.824009 O\n0.549237 0.700763 0.125000 O\n0.903168 0.900656 0.755524 O\n0.244476 0.403168 0.599344 O\n0.625000 0.950763 0.299237 O\n0.076695 0.880504 0.591662 O\n0.908338 0.923305 0.380504 O\n0.375000 0.450763 0.200763 O\n0.202943 0.314207 0.150008 O\n0.450763 0.200763 0.375000 O\n0.596832 0.099344 0.255524 O\n0.099992 0.935793 0.047057 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"N",
"O"
],
"chemical_system": "N-O-Pr-Rb",
"density": 2.701999601796652,
"density_atomic": 0.06085627457078446,
"volume": 2694.8741301810182,
"volume_molar": 9.89567764782479,
"formula_full": "Rb12 Pr8 N36 O108",
"formula_reduced": "Rb3Pr2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.64490358,
"energy_per_atom": -6.863688436463414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.44890358,
"band_gap": 3.4083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.216000Z",
"spacegroup": 212
}
]
}