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=55",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=53",
"results": [
{
"id": "mp-1194525",
"created_at": "2022-09-04T14:40:21.695152Z",
"structure_string": "Co8 H96 C16 I32 N16\n1.0\n11.522318 0.000000 0.000000\n0.000000 12.286649 0.000000\n0.000000 0.000000 21.385255\nCo H C I N\n8 96 16 32 16\ndirect\n0.943731 0.116188 0.362487 Co\n0.443731 0.383812 0.637513 Co\n0.056269 0.616188 0.137513 Co\n0.556269 0.883812 0.862487 Co\n0.056269 0.883812 0.637513 Co\n0.556269 0.616188 0.362487 Co\n0.943731 0.383812 0.862487 Co\n0.443731 0.116188 0.137513 Co\n0.176518 0.109882 0.472115 H\n0.676518 0.390118 0.527885 H\n0.823482 0.609882 0.027885 H\n0.323482 0.890118 0.972115 H\n0.823482 0.890118 0.527885 H\n0.323482 0.609882 0.472115 H\n0.176518 0.390118 0.972115 H\n0.676518 0.109882 0.027885 H\n0.255358 0.046869 0.526829 H\n0.755358 0.453131 0.473171 H\n0.744642 0.546869 0.973171 H\n0.244642 0.953131 0.026829 H\n0.744642 0.953131 0.473171 H\n0.244642 0.546869 0.526829 H\n0.255358 0.453131 0.026829 H\n0.755358 0.046869 0.973171 H\n0.255022 0.183849 0.521901 H\n0.755022 0.316151 0.478099 H\n0.744978 0.683849 0.978099 H\n0.244978 0.816151 0.021901 H\n0.744978 0.816151 0.478099 H\n0.244978 0.683849 0.521901 H\n0.255022 0.316151 0.021901 H\n0.755022 0.183849 0.978099 H\n0.166145 0.302567 0.279228 H\n0.666145 0.197433 0.720772 H\n0.833855 0.802567 0.220772 H\n0.333855 0.697433 0.779228 H\n0.833855 0.697433 0.720772 H\n0.333855 0.802567 0.279228 H\n0.166145 0.197433 0.779228 H\n0.666145 0.302567 0.220772 H\n0.112414 0.368283 0.217509 H\n0.612414 0.131717 0.782491 H\n0.887586 0.868283 0.282491 H\n0.387586 0.631717 0.717509 H\n0.887586 0.631717 0.782491 H\n0.387586 0.868283 0.217509 H\n0.112414 0.131717 0.717509 H\n0.612414 0.368283 0.282491 H\n0.186815 0.253551 0.206933 H\n0.686815 0.246449 0.793067 H\n0.813185 0.753551 0.293067 H\n0.313185 0.746449 0.706933 H\n0.813185 0.746449 0.793067 H\n0.313185 0.753551 0.206933 H\n0.186815 0.246449 0.706933 H\n0.686815 0.253551 0.293067 H\n0.398246 0.186071 0.449908 H\n0.898246 0.313929 0.550092 H\n0.601754 0.686071 0.050092 H\n0.101754 0.813929 0.949908 H\n0.601754 0.813929 0.550092 H\n0.101754 0.686071 0.449908 H\n0.398246 0.313929 0.949908 H\n0.898246 0.186071 0.050092 H\n0.414589 0.043347 0.466063 H\n0.914589 0.456653 0.533937 H\n0.585411 0.543347 0.033937 H\n0.085411 0.956653 0.966063 H\n0.585411 0.956653 0.533937 H\n0.085411 0.543347 0.466063 H\n0.414589 0.456653 0.966063 H\n0.914589 0.043347 0.033937 H\n0.321462 0.087472 0.404378 H\n0.821462 0.412528 0.595622 H\n0.678538 0.587472 0.095622 H\n0.178538 0.912528 0.904378 H\n0.678538 0.912528 0.595622 H\n0.178538 0.587472 0.404378 H\n0.321462 0.412528 0.904378 H\n0.821462 0.087472 0.095622 H\n0.643900 0.841684 0.299607 H\n0.143900 0.658316 0.700393 H\n0.356100 0.341684 0.200393 H\n0.856100 0.158316 0.799607 H\n0.356100 0.158316 0.700393 H\n0.856100 0.341684 0.299607 H\n0.643900 0.658316 0.799607 H\n0.143900 0.841684 0.200393 H\n0.727959 0.964760 0.299350 H\n0.227959 0.535240 0.700650 H\n0.272041 0.464760 0.200650 H\n0.772041 0.035240 0.799350 H\n0.272041 0.035240 0.700650 H\n0.772041 0.464760 0.299350 H\n0.727959 0.535240 0.799350 H\n0.227959 0.964760 0.200650 H\n0.673770 0.910693 0.227519 H\n0.173770 0.589307 0.772481 H\n0.326230 0.410693 0.272481 H\n0.826230 0.089307 0.727519 H\n0.326230 0.089307 0.772481 H\n0.826230 0.410693 0.227519 H\n0.673770 0.589307 0.727519 H\n0.173770 0.910693 0.272481 H\n0.354804 0.107143 0.451001 C\n0.854804 0.392857 0.548999 C\n0.645196 0.607143 0.048999 C\n0.145196 0.892857 0.951001 C\n0.645196 0.892857 0.548999 C\n0.145196 0.607143 0.451001 C\n0.354804 0.392857 0.951001 C\n0.854804 0.107143 0.048999 C\n0.707346 0.890039 0.273809 C\n0.207346 0.609961 0.726191 C\n0.292654 0.390039 0.226191 C\n0.792654 0.109961 0.773809 C\n0.292654 0.109961 0.726191 C\n0.792654 0.390039 0.273809 C\n0.707346 0.609961 0.773809 C\n0.207346 0.890039 0.226191 C\n0.937985 0.109756 0.242158 I\n0.437985 0.390244 0.757842 I\n0.062015 0.609756 0.257842 I\n0.562015 0.890244 0.742158 I\n0.062015 0.890244 0.757842 I\n0.562015 0.609756 0.242158 I\n0.937985 0.390244 0.742158 I\n0.437985 0.109756 0.257842 I\n0.734694 0.140829 0.409449 I\n0.234694 0.359171 0.590551 I\n0.265306 0.640829 0.090551 I\n0.765306 0.859171 0.909449 I\n0.265306 0.859171 0.590551 I\n0.765306 0.640829 0.409449 I\n0.734694 0.359171 0.909449 I\n0.234694 0.140829 0.090551 I\n0.073324 0.279982 0.393960 I\n0.573324 0.220018 0.606040 I\n0.926676 0.779982 0.106040 I\n0.426676 0.720018 0.893960 I\n0.926676 0.720018 0.606040 I\n0.426676 0.779982 0.393960 I\n0.073324 0.220018 0.893960 I\n0.573324 0.279982 0.106040 I\n0.030538 0.935677 0.400575 I\n0.530538 0.564323 0.599425 I\n0.969462 0.435677 0.099425 I\n0.469462 0.064323 0.900575 I\n0.969462 0.064323 0.599425 I\n0.469462 0.435677 0.400575 I\n0.030538 0.564323 0.900575 I\n0.530538 0.935677 0.099425 I\n0.254550 0.112148 0.495885 N\n0.754550 0.387852 0.504115 N\n0.745450 0.612148 0.004115 N\n0.245450 0.887852 0.995885 N\n0.745450 0.887852 0.504115 N\n0.245450 0.612148 0.495885 N\n0.254550 0.387852 0.995885 N\n0.754550 0.112148 0.004115 N\n0.182879 0.324171 0.233102 N\n0.682879 0.175829 0.766898 N\n0.817121 0.824171 0.266898 N\n0.317121 0.675829 0.733102 N\n0.817121 0.675829 0.766898 N\n0.317121 0.824171 0.233102 N\n0.182879 0.175829 0.733102 N\n0.682879 0.324171 0.266898 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-Co-H-I-N",
"density": 2.7673315654271167,
"density_atomic": 0.0554908707664494,
"volume": 3027.5250267216074,
"volume_molar": 10.85248920555969,
"formula_full": "Co8 H96 C16 I32 N16",
"formula_reduced": "CoH12C2(I2N)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -778.4142253300001,
"energy_per_atom": -4.633418007916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -760.51022533,
"band_gap": 0.9542,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.3611917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.322000Z",
"spacegroup": 61
},
{
"id": "mp-1096979",
"created_at": "2022-09-04T14:42:19.038942Z",
"structure_string": "Na24 V24 Zn24 O96\n1.0\n0.000000 0.000000 -8.280319\n-9.332732 -16.164382 0.000000\n-9.332565 16.164286 0.000000\nNa V Zn O\n24 24 24 96\ndirect\n0.569008 0.184208 0.330728 Na\n0.568996 0.669269 0.853485 Na\n0.569016 0.146516 0.815779 Na\n0.069008 0.815792 0.669272 Na\n0.068996 0.330731 0.146515 Na\n0.069016 0.853484 0.184221 Na\n0.577229 0.001206 0.521326 Na\n0.577224 0.478683 0.479887 Na\n0.577203 0.520114 0.998791 Na\n0.077229 0.998794 0.478674 Na\n0.077224 0.521317 0.520113 Na\n0.077203 0.479886 0.001209 Na\n0.578989 0.807841 0.141883 Na\n0.578981 0.858119 0.665966 Na\n0.579028 0.334036 0.192165 Na\n0.078989 0.192159 0.858117 Na\n0.078981 0.141881 0.334034 Na\n0.079028 0.665964 0.807835 Na\n0.090049 0.000001 0.999998 Na\n0.590049 0.999999 0.000002 Na\n0.060653 0.333381 0.666679 Na\n0.560653 0.666619 0.333321 Na\n0.556700 0.333357 0.666681 Na\n0.056700 0.666643 0.333319 Na\n0.805440 0.003463 0.331322 V\n0.805403 0.668667 0.672150 V\n0.805326 0.327866 0.996534 V\n0.305440 0.996537 0.668678 V\n0.305403 0.331333 0.327850 V\n0.305326 0.672134 0.003466 V\n0.352333 0.161100 0.510660 V\n0.352298 0.489315 0.650419 V\n0.352280 0.349592 0.838899 V\n0.852333 0.838900 0.489340 V\n0.852298 0.510685 0.349581 V\n0.852280 0.650408 0.161101 V\n0.374849 0.985830 0.160697 V\n0.374869 0.839316 0.825138 V\n0.374871 0.174874 0.014185 V\n0.874849 0.014170 0.839303 V\n0.874869 0.160684 0.174862 V\n0.874871 0.825126 0.985815 V\n0.850908 0.174568 0.679423 V\n0.850855 0.320617 0.495125 V\n0.850850 0.504869 0.825465 V\n0.350908 0.825432 0.320577 V\n0.350855 0.679383 0.504875 V\n0.350850 0.495131 0.174535 V\n0.781474 0.987143 0.155454 Zn\n0.781488 0.844537 0.831689 Zn\n0.781475 0.168311 0.012843 Zn\n0.281474 0.012857 0.844546 Zn\n0.281488 0.155463 0.168311 Zn\n0.281475 0.831689 0.987157 Zn\n0.365341 0.335202 0.999631 Zn\n0.365374 0.000345 0.335566 Zn\n0.365375 0.664431 0.664805 Zn\n0.865341 0.664798 0.000369 Zn\n0.865374 0.999655 0.664434 Zn\n0.865375 0.335569 0.335195 Zn\n0.759953 0.826954 0.318657 Zn\n0.759926 0.681351 0.508317 Zn\n0.759907 0.491684 0.173039 Zn\n0.259953 0.173046 0.681343 Zn\n0.259926 0.318649 0.491683 Zn\n0.259907 0.508316 0.826961 Zn\n0.762949 0.163082 0.505237 Zn\n0.762923 0.494772 0.657840 Zn\n0.762895 0.342182 0.836946 Zn\n0.262949 0.836918 0.494763 Zn\n0.262923 0.505228 0.342160 Zn\n0.262895 0.657818 0.163054 Zn\n0.274273 0.951275 0.066077 O\n0.274298 0.933928 0.885205 O\n0.274299 0.114796 0.048728 O\n0.774273 0.048725 0.933923 O\n0.774298 0.066072 0.114795 O\n0.774299 0.885204 0.951272 O\n0.063593 0.140093 0.201125 O\n0.063589 0.798857 0.938956 O\n0.063572 0.061041 0.859909 O\n0.563593 0.859907 0.798875 O\n0.563589 0.201143 0.061044 O\n0.563572 0.938959 0.140091 O\n0.872317 0.900882 0.288875 O\n0.872322 0.711131 0.612009 O\n0.872300 0.387989 0.099126 O\n0.372317 0.099118 0.711125 O\n0.372322 0.288869 0.387991 O\n0.372300 0.612011 0.900874 O\n0.889534 0.064873 0.430224 O\n0.889543 0.569776 0.634646 O\n0.889509 0.365370 0.935143 O\n0.389534 0.935127 0.569776 O\n0.389543 0.430224 0.365354 O\n0.389509 0.634630 0.064857 O\n0.403548 0.092481 0.209579 O\n0.403567 0.790421 0.882913 O\n0.403553 0.117105 0.907524 O\n0.903548 0.907519 0.790421 O\n0.903567 0.209579 0.117087 O\n0.903553 0.882895 0.092476 O\n0.305139 0.616904 0.548166 O\n0.305125 0.451841 0.068754 O\n0.305194 0.931213 0.383071 O\n0.805139 0.383096 0.451834 O\n0.805125 0.548159 0.931246 O\n0.805194 0.068787 0.616929 O\n0.343444 0.268893 0.556186 O\n0.343386 0.443795 0.712693 O\n0.343411 0.287320 0.731104 O\n0.843444 0.731107 0.443814 O\n0.843386 0.556205 0.287307 O\n0.843411 0.712680 0.268896 O\n0.847956 0.222675 0.619495 O\n0.847938 0.380514 0.603140 O\n0.847874 0.396844 0.777343 O\n0.347956 0.777325 0.380505 O\n0.347938 0.619486 0.396860 O\n0.347874 0.603156 0.222657 O\n0.267835 0.960215 0.226140 O\n0.267850 0.773866 0.734091 O\n0.267832 0.265919 0.039789 O\n0.767835 0.039785 0.773860 O\n0.767850 0.226134 0.265909 O\n0.767832 0.734082 0.960211 O\n0.714811 0.223143 0.761920 O\n0.714780 0.238079 0.461197 O\n0.714774 0.538800 0.776874 O\n0.214811 0.776857 0.238080 O\n0.214780 0.761921 0.538803 O\n0.214774 0.461200 0.223126 O\n0.798655 0.710079 0.116132 O\n0.798678 0.883886 0.593988 O\n0.798677 0.406033 0.289898 O\n0.298655 0.289921 0.883868 O\n0.298678 0.116114 0.406012 O\n0.298677 0.593967 0.710102 O\n0.364226 0.775677 0.044521 O\n0.364259 0.955491 0.731173 O\n0.364256 0.268836 0.224320 O\n0.864226 0.224323 0.955479 O\n0.864259 0.044509 0.268827 O\n0.864256 0.731164 0.775680 O\n0.038440 0.273556 0.460663 O\n0.038417 0.539312 0.812856 O\n0.038478 0.187171 0.726476 O\n0.538440 0.726444 0.539337 O\n0.538417 0.460688 0.187144 O\n0.538478 0.812829 0.273524 O\n0.599445 0.006528 0.337128 O\n0.599475 0.662854 0.669395 O\n0.599461 0.330617 0.993477 O\n0.099445 0.993472 0.662872 O\n0.099475 0.337146 0.330605 O\n0.099461 0.669383 0.006523 O\n0.223863 0.438654 0.564677 O\n0.223846 0.435336 0.873986 O\n0.223934 0.126025 0.561327 O\n0.723863 0.561346 0.435323 O\n0.723846 0.564664 0.126014 O\n0.723934 0.873975 0.438673 O\n0.044801 0.870272 0.478803 O\n0.044747 0.521226 0.391478 O\n0.044738 0.608502 0.129722 O\n0.544801 0.129728 0.521197 O\n0.544747 0.478774 0.608522 O\n0.544738 0.391498 0.870278 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"V",
"Zn",
"O"
],
"chemical_system": "Na-O-V-Zn",
"density": 3.2436860935326743,
"density_atomic": 0.06724647021579708,
"volume": 2498.2723920063036,
"volume_molar": 8.95532619135944,
"formula_full": "Na24 V24 Zn24 O96",
"formula_reduced": "NaVZnO4",
"formula_anonymous": "ABCD4",
"energy": -1125.64793891,
"energy_per_atom": -6.700285350654762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.89593891,
"band_gap": 3.3573000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
"structure_string": "K8 P16 H64 S8 N56 O16\n1.0\n9.922592 0.000000 0.000000\n0.000000 13.376570 0.000000\n0.000000 0.000000 13.893454\nK P H S N O\n8 16 64 8 56 16\ndirect\n0.590623 0.127270 0.393483 K\n0.090623 0.372730 0.606517 K\n0.409377 0.627270 0.106517 K\n0.909377 0.872730 0.893483 K\n0.409377 0.872730 0.606517 K\n0.909377 0.627270 0.393483 K\n0.590623 0.372730 0.893483 K\n0.090623 0.127270 0.106517 K\n0.219561 0.266211 0.345522 P\n0.719561 0.233789 0.654478 P\n0.780439 0.766211 0.154478 P\n0.280439 0.733789 0.845522 P\n0.780439 0.733789 0.654478 P\n0.280439 0.766211 0.345522 P\n0.219561 0.233789 0.845522 P\n0.719561 0.266211 0.154478 P\n0.053432 0.094327 0.365327 P\n0.553432 0.405673 0.634673 P\n0.946568 0.594327 0.134673 P\n0.446568 0.905673 0.865327 P\n0.946568 0.905673 0.634673 P\n0.446568 0.594327 0.365327 P\n0.053432 0.405673 0.865327 P\n0.553432 0.094327 0.134673 P\n0.046684 0.373718 0.396104 H\n0.546684 0.126282 0.603896 H\n0.953316 0.873718 0.103896 H\n0.453316 0.626282 0.896104 H\n0.953316 0.626282 0.603896 H\n0.453316 0.873718 0.396104 H\n0.046684 0.126282 0.896104 H\n0.546684 0.373718 0.103896 H\n0.201353 0.434565 0.394829 H\n0.701353 0.065435 0.605171 H\n0.798647 0.934565 0.105171 H\n0.298647 0.565435 0.894829 H\n0.798647 0.565435 0.605171 H\n0.298647 0.934565 0.394829 H\n0.201353 0.065435 0.894829 H\n0.701353 0.434565 0.105171 H\n0.406623 0.258377 0.246551 H\n0.906623 0.241623 0.753449 H\n0.593377 0.758377 0.253449 H\n0.093377 0.741623 0.746551 H\n0.593377 0.741623 0.753449 H\n0.093377 0.758377 0.246551 H\n0.406623 0.241623 0.746551 H\n0.906623 0.258377 0.253449 H\n0.279104 0.323158 0.196857 H\n0.779104 0.176842 0.803143 H\n0.720896 0.823158 0.303143 H\n0.220896 0.676842 0.696857 H\n0.720896 0.676842 0.803143 H\n0.220896 0.823158 0.196857 H\n0.279104 0.176842 0.696857 H\n0.779104 0.323158 0.303143 H\n0.879306 0.057436 0.463965 H\n0.379306 0.442564 0.536035 H\n0.120694 0.557436 0.036035 H\n0.620694 0.942564 0.963965 H\n0.120694 0.942564 0.536035 H\n0.620694 0.557436 0.463965 H\n0.879306 0.442564 0.963965 H\n0.379306 0.057436 0.036035 H\n0.899730 0.180784 0.456038 H\n0.399730 0.319216 0.543962 H\n0.100270 0.680784 0.043962 H\n0.600270 0.819216 0.956038 H\n0.100270 0.819216 0.543962 H\n0.600270 0.680784 0.456038 H\n0.899730 0.319216 0.956038 H\n0.399730 0.180784 0.043962 H\n0.080189 0.942494 0.284682 H\n0.580189 0.557506 0.715318 H\n0.919811 0.442494 0.215318 H\n0.419811 0.057506 0.784682 H\n0.919811 0.057506 0.715318 H\n0.419811 0.442494 0.284682 H\n0.080189 0.557506 0.784682 H\n0.580189 0.942494 0.215318 H\n0.919433 0.983184 0.285404 H\n0.419433 0.516816 0.714596 H\n0.080567 0.483184 0.214596 H\n0.580567 0.016816 0.785404 H\n0.080567 0.016816 0.714596 H\n0.580567 0.483184 0.285404 H\n0.919433 0.516816 0.785404 H\n0.419433 0.983184 0.214596 H\n0.261874 0.129168 0.493713 S\n0.761874 0.370832 0.506287 S\n0.738126 0.629168 0.006287 S\n0.238126 0.870832 0.993713 S\n0.738126 0.870832 0.506287 S\n0.238126 0.629168 0.493713 S\n0.261874 0.370832 0.993713 S\n0.761874 0.129168 0.006287 S\n0.320933 0.212309 0.422732 N\n0.820933 0.287691 0.577268 N\n0.679067 0.712309 0.077268 N\n0.179067 0.787691 0.922732 N\n0.679067 0.787691 0.577268 N\n0.179067 0.712309 0.422732 N\n0.320933 0.287691 0.922732 N\n0.820933 0.212309 0.077268 N\n0.171802 0.049816 0.435474 N\n0.671802 0.450184 0.564526 N\n0.828198 0.549816 0.064526 N\n0.328198 0.950184 0.935474 N\n0.828198 0.950184 0.564526 N\n0.328198 0.549816 0.435474 N\n0.171802 0.450184 0.935474 N\n0.671802 0.049816 0.064526 N\n0.096951 0.195249 0.310359 N\n0.596951 0.304751 0.689641 N\n0.903049 0.695249 0.189641 N\n0.403049 0.804751 0.810359 N\n0.903049 0.804751 0.689641 N\n0.403049 0.695249 0.310359 N\n0.096951 0.304751 0.810359 N\n0.596951 0.195249 0.189641 N\n0.146454 0.371836 0.378281 N\n0.646454 0.128164 0.621719 N\n0.853546 0.871836 0.121719 N\n0.353546 0.628164 0.878281 N\n0.853546 0.628164 0.621719 N\n0.353546 0.871836 0.378281 N\n0.146454 0.128164 0.878281 N\n0.646454 0.371836 0.121719 N\n0.325701 0.303920 0.260561 N\n0.825701 0.196080 0.739439 N\n0.674299 0.803920 0.239439 N\n0.174299 0.696080 0.760561 N\n0.674299 0.696080 0.739439 N\n0.174299 0.803920 0.260561 N\n0.325701 0.196080 0.760561 N\n0.825701 0.303920 0.239439 N\n0.904408 0.115172 0.417726 N\n0.404408 0.384828 0.582274 N\n0.095592 0.615172 0.082274 N\n0.595592 0.884828 0.917726 N\n0.095592 0.884828 0.582274 N\n0.595592 0.615172 0.417726 N\n0.904408 0.384828 0.917726 N\n0.404408 0.115172 0.082274 N\n0.018171 0.004144 0.287823 N\n0.518171 0.495856 0.712177 N\n0.981829 0.504144 0.212177 N\n0.481829 0.995856 0.787823 N\n0.981829 0.995856 0.712177 N\n0.481829 0.504144 0.287823 N\n0.018171 0.495856 0.787823 N\n0.518171 0.004144 0.212177 N\n0.377091 0.072036 0.532082 O\n0.877091 0.427964 0.467918 O\n0.622909 0.572036 0.967918 O\n0.122909 0.927964 0.032082 O\n0.622909 0.927964 0.467918 O\n0.122909 0.572036 0.532082 O\n0.377091 0.427964 0.032082 O\n0.877091 0.072036 0.967918 O\n0.181553 0.176946 0.570878 O\n0.681553 0.323054 0.429122 O\n0.818447 0.676946 0.929122 O\n0.318447 0.823054 0.070878 O\n0.818447 0.823054 0.429122 O\n0.318447 0.676946 0.570878 O\n0.181553 0.323054 0.070878 O\n0.681553 0.176946 0.929122 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-S",
"density": 1.95380284743289,
"density_atomic": 0.09110226054697904,
"volume": 1844.0815737318267,
"volume_molar": 6.610308815437726,
"formula_full": "K8 P16 H64 S8 N56 O16",
"formula_reduced": "KP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -1014.99546475,
"energy_per_atom": -6.041639671130953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -983.78746475,
"band_gap": 4.5052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-1196553",
"created_at": "2022-09-04T14:45:36.857464Z",
"structure_string": "Nb26 Co80 Si62\n1.0\n8.576652 -14.855197 0.000000\n8.576652 14.855197 0.000000\n0.000000 0.000000 7.873634\nNb Co Si\n26 80 62\ndirect\n0.727326 0.727326 0.702097 Nb\n0.272674 0.000000 0.702097 Nb\n0.000000 0.272674 0.702097 Nb\n0.272674 0.272674 0.702097 Nb\n0.727326 0.000000 0.702097 Nb\n0.000000 0.727326 0.702097 Nb\n0.272674 0.272674 0.297903 Nb\n0.727326 0.000000 0.297903 Nb\n0.000000 0.727326 0.297903 Nb\n0.727326 0.727326 0.297903 Nb\n0.272674 0.000000 0.297903 Nb\n0.000000 0.272674 0.297903 Nb\n0.423019 0.576981 0.500000 Nb\n0.423019 0.846038 0.500000 Nb\n0.153962 0.576981 0.500000 Nb\n0.576981 0.423019 0.500000 Nb\n0.846038 0.423019 0.500000 Nb\n0.576981 0.153962 0.500000 Nb\n0.756088 0.243912 0.000000 Nb\n0.756088 0.512176 0.000000 Nb\n0.487824 0.243912 0.000000 Nb\n0.243912 0.756088 0.000000 Nb\n0.512176 0.756088 0.000000 Nb\n0.243912 0.487824 0.000000 Nb\n0.000000 0.000000 0.800403 Nb\n0.000000 0.000000 0.199597 Nb\n0.897121 0.342251 0.771206 Co\n0.657749 0.554870 0.771206 Co\n0.445130 0.102879 0.771206 Co\n0.342251 0.897121 0.771206 Co\n0.554870 0.657749 0.771206 Co\n0.102879 0.445130 0.771206 Co\n0.102879 0.657749 0.771206 Co\n0.342251 0.445130 0.771206 Co\n0.554870 0.897121 0.771206 Co\n0.657749 0.102879 0.771206 Co\n0.445130 0.342251 0.771206 Co\n0.897121 0.554870 0.771206 Co\n0.102879 0.657749 0.228794 Co\n0.342251 0.445130 0.228794 Co\n0.554870 0.897121 0.228794 Co\n0.657749 0.102879 0.228794 Co\n0.445130 0.342251 0.228794 Co\n0.897121 0.554870 0.228794 Co\n0.897121 0.342251 0.228794 Co\n0.657749 0.554870 0.228794 Co\n0.445130 0.102879 0.228794 Co\n0.342251 0.897121 0.228794 Co\n0.554870 0.657749 0.228794 Co\n0.102879 0.445130 0.228794 Co\n0.914528 0.235551 0.000000 Co\n0.764449 0.678977 0.000000 Co\n0.321023 0.085472 0.000000 Co\n0.235551 0.914528 0.000000 Co\n0.678977 0.764449 0.000000 Co\n0.085472 0.321023 0.000000 Co\n0.085472 0.764449 0.000000 Co\n0.235551 0.321023 0.000000 Co\n0.678977 0.914528 0.000000 Co\n0.764449 0.085472 0.000000 Co\n0.321023 0.235551 0.000000 Co\n0.914528 0.678977 0.000000 Co\n0.911232 0.088768 0.756655 Co\n0.911232 0.822464 0.756655 Co\n0.177536 0.088768 0.756655 Co\n0.088768 0.911232 0.756655 Co\n0.822464 0.911232 0.756655 Co\n0.088768 0.177536 0.756655 Co\n0.088768 0.911232 0.243345 Co\n0.088768 0.177536 0.243345 Co\n0.822464 0.911232 0.243345 Co\n0.911232 0.088768 0.243345 Co\n0.177536 0.088768 0.243345 Co\n0.911232 0.822464 0.243345 Co\n0.738352 0.261648 0.657362 Co\n0.738352 0.476704 0.657362 Co\n0.523296 0.261648 0.657362 Co\n0.261648 0.738352 0.657362 Co\n0.476704 0.738352 0.657362 Co\n0.261648 0.523296 0.657362 Co\n0.261648 0.738352 0.342638 Co\n0.261648 0.523296 0.342638 Co\n0.476704 0.738352 0.342638 Co\n0.738352 0.261648 0.342638 Co\n0.523296 0.261648 0.342638 Co\n0.738352 0.476704 0.342638 Co\n0.858240 0.141760 0.500000 Co\n0.858240 0.716480 0.500000 Co\n0.283520 0.141760 0.500000 Co\n0.141760 0.858240 0.500000 Co\n0.716480 0.858240 0.500000 Co\n0.141760 0.283520 0.500000 Co\n0.455499 0.544501 0.000000 Co\n0.455499 0.910998 0.000000 Co\n0.089002 0.544501 0.000000 Co\n0.544501 0.455499 0.000000 Co\n0.910998 0.455499 0.000000 Co\n0.544501 0.089002 0.000000 Co\n0.581520 0.581520 0.500000 Co\n0.418480 0.000000 0.500000 Co\n0.000000 0.418480 0.500000 Co\n0.418480 0.418480 0.500000 Co\n0.581520 0.000000 0.500000 Co\n0.000000 0.581520 0.500000 Co\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.871531 0.282233 0.500000 Si\n0.717767 0.589298 0.500000 Si\n0.410702 0.128469 0.500000 Si\n0.282233 0.871531 0.500000 Si\n0.589298 0.717767 0.500000 Si\n0.128469 0.410702 0.500000 Si\n0.128469 0.717767 0.500000 Si\n0.282233 0.410702 0.500000 Si\n0.589298 0.871531 0.500000 Si\n0.717767 0.128469 0.500000 Si\n0.410702 0.282233 0.500000 Si\n0.871531 0.589298 0.500000 Si\n0.821226 0.178774 0.764693 Si\n0.821226 0.642453 0.764693 Si\n0.357547 0.178774 0.764693 Si\n0.178774 0.821226 0.764693 Si\n0.642453 0.821226 0.764693 Si\n0.178774 0.357547 0.764693 Si\n0.178774 0.821226 0.235307 Si\n0.178774 0.357547 0.235307 Si\n0.642453 0.821226 0.235307 Si\n0.821226 0.178774 0.235307 Si\n0.357547 0.178774 0.235307 Si\n0.821226 0.642453 0.235307 Si\n0.395070 0.604930 0.818493 Si\n0.395070 0.790140 0.818493 Si\n0.209860 0.604930 0.818493 Si\n0.604930 0.395070 0.818493 Si\n0.790140 0.395070 0.818493 Si\n0.604930 0.209860 0.818493 Si\n0.604930 0.395070 0.181507 Si\n0.604930 0.209860 0.181507 Si\n0.790140 0.395070 0.181507 Si\n0.395070 0.604930 0.181507 Si\n0.209860 0.604930 0.181507 Si\n0.395070 0.790140 0.181507 Si\n0.854685 0.854685 0.500000 Si\n0.145315 0.000000 0.500000 Si\n0.000000 0.145315 0.500000 Si\n0.145315 0.145315 0.500000 Si\n0.854685 0.000000 0.500000 Si\n0.000000 0.854685 0.500000 Si\n0.838753 0.838753 0.000000 Si\n0.161247 0.000000 0.000000 Si\n0.000000 0.161247 0.000000 Si\n0.161247 0.161247 0.000000 Si\n0.838753 0.000000 0.000000 Si\n0.000000 0.838753 0.000000 Si\n0.612328 0.612328 0.000000 Si\n0.387672 0.000000 0.000000 Si\n0.000000 0.387672 0.000000 Si\n0.387672 0.387672 0.000000 Si\n0.612328 0.000000 0.000000 Si\n0.000000 0.612328 0.000000 Si\n0.500000 0.500000 0.739072 Si\n0.500000 0.000000 0.739072 Si\n0.000000 0.500000 0.739072 Si\n0.500000 0.500000 0.260928 Si\n0.500000 0.000000 0.260928 Si\n0.000000 0.500000 0.260928 Si\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Nb",
"Co",
"Si"
],
"chemical_system": "Co-Nb-Si",
"density": 7.342531726818159,
"density_atomic": 0.08373516080300629,
"volume": 2006.3256389419678,
"volume_molar": 7.1918901238723025,
"formula_full": "Nb26 Co80 Si62",
"formula_reduced": "Nb13Co40Si31",
"formula_anonymous": "A13B31C40",
"energy": -1261.85552796,
"energy_per_atom": -7.511044809285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1266.25752796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2415057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.467000Z",
"spacegroup": 191
},
{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
"structure_string": "Ba4 Mn36 V24 O104\n1.0\n12.951741 0.000000 0.000000\n0.000000 12.951741 0.000000\n0.000000 0.000000 12.951741\nBa Mn V O\n4 36 24 104\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.321206 0.821206 0.678794 Mn\n0.678794 0.321206 0.821206 Mn\n0.178794 0.178794 0.178794 Mn\n0.821206 0.678794 0.321206 Mn\n0.678794 0.178794 0.321206 Mn\n0.321206 0.678794 0.178794 Mn\n0.821206 0.821206 0.821206 Mn\n0.178794 0.321206 0.678794 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.309126 0.000802 0.839602 Mn\n0.690874 0.500802 0.660398 Mn\n0.190874 0.999198 0.339602 Mn\n0.809126 0.499198 0.160398 Mn\n0.839602 0.309126 0.000802 Mn\n0.660398 0.690874 0.500802 Mn\n0.339602 0.190874 0.999198 Mn\n0.160398 0.809126 0.499198 Mn\n0.000802 0.839602 0.309126 Mn\n0.500802 0.660398 0.690874 Mn\n0.999198 0.339602 0.190874 Mn\n0.499198 0.160398 0.809126 Mn\n0.690874 0.999198 0.160398 Mn\n0.309126 0.499198 0.339602 Mn\n0.809126 0.000802 0.660398 Mn\n0.190874 0.500802 0.839602 Mn\n0.160398 0.690874 0.999198 Mn\n0.339602 0.309126 0.499198 Mn\n0.660398 0.809126 0.000802 Mn\n0.839602 0.190874 0.500802 Mn\n0.999198 0.160398 0.690874 Mn\n0.499198 0.339602 0.309126 Mn\n0.000802 0.660398 0.809126 Mn\n0.500802 0.839602 0.190874 Mn\n0.074916 0.906062 0.745200 V\n0.925084 0.406062 0.754800 V\n0.425084 0.093938 0.245200 V\n0.574916 0.593938 0.254800 V\n0.745200 0.074916 0.906062 V\n0.754800 0.925084 0.406062 V\n0.245200 0.425084 0.093938 V\n0.254800 0.574916 0.593938 V\n0.906062 0.745200 0.074916 V\n0.406062 0.754800 0.925084 V\n0.093938 0.245200 0.425084 V\n0.593938 0.254800 0.574916 V\n0.925084 0.093938 0.254800 V\n0.074916 0.593938 0.245200 V\n0.574916 0.906062 0.754800 V\n0.425084 0.406062 0.745200 V\n0.254800 0.925084 0.093938 V\n0.245200 0.074916 0.593938 V\n0.754800 0.574916 0.906062 V\n0.745200 0.425084 0.406062 V\n0.093938 0.254800 0.925084 V\n0.593938 0.245200 0.074916 V\n0.906062 0.754800 0.574916 V\n0.406062 0.745200 0.425084 V\n0.145275 0.978331 0.830215 O\n0.854725 0.478331 0.669785 O\n0.354725 0.021669 0.330215 O\n0.645275 0.521669 0.169785 O\n0.830215 0.145275 0.978331 O\n0.669785 0.854725 0.478331 O\n0.330215 0.354725 0.021669 O\n0.169785 0.645275 0.521669 O\n0.978331 0.830215 0.145275 O\n0.478331 0.669785 0.854725 O\n0.021669 0.330215 0.354725 O\n0.521669 0.169785 0.645275 O\n0.854725 0.021669 0.169785 O\n0.145275 0.521669 0.330215 O\n0.645275 0.978331 0.669785 O\n0.354725 0.478331 0.830215 O\n0.169785 0.854725 0.021669 O\n0.330215 0.145275 0.521669 O\n0.669785 0.645275 0.978331 O\n0.830215 0.354725 0.478331 O\n0.021669 0.169785 0.854725 O\n0.521669 0.330215 0.145275 O\n0.978331 0.669785 0.645275 O\n0.478331 0.830215 0.354725 O\n0.320200 0.992014 0.672953 O\n0.679800 0.492014 0.827047 O\n0.179800 0.007986 0.172953 O\n0.820200 0.507986 0.327047 O\n0.672953 0.320200 0.992014 O\n0.827047 0.679800 0.492014 O\n0.172953 0.179800 0.007986 O\n0.327047 0.820200 0.507986 O\n0.992014 0.672953 0.320200 O\n0.492014 0.827047 0.679800 O\n0.007986 0.172953 0.179800 O\n0.507986 0.327047 0.820200 O\n0.679800 0.007986 0.327047 O\n0.320200 0.507986 0.172953 O\n0.820200 0.992014 0.827047 O\n0.179800 0.492014 0.672953 O\n0.327047 0.679800 0.007986 O\n0.172953 0.320200 0.507986 O\n0.827047 0.820200 0.992014 O\n0.672953 0.179800 0.492014 O\n0.007986 0.327047 0.679800 O\n0.507986 0.172953 0.320200 O\n0.992014 0.827047 0.820200 O\n0.492014 0.672953 0.179800 O\n0.351329 0.148671 0.851329 O\n0.648671 0.648671 0.648671 O\n0.148671 0.851329 0.351329 O\n0.851329 0.351329 0.148671 O\n0.648671 0.851329 0.148671 O\n0.351329 0.351329 0.351329 O\n0.851329 0.148671 0.648671 O\n0.148671 0.648671 0.851329 O\n0.499332 0.993947 0.830966 O\n0.500668 0.493947 0.669034 O\n0.000668 0.006053 0.330966 O\n0.999332 0.506053 0.169034 O\n0.830966 0.499332 0.993947 O\n0.669034 0.500668 0.493947 O\n0.330966 0.000668 0.006053 O\n0.169034 0.999332 0.506053 O\n0.993947 0.830966 0.499332 O\n0.493947 0.669034 0.500668 O\n0.006053 0.330966 0.000668 O\n0.506053 0.169034 0.999332 O\n0.500668 0.006053 0.169034 O\n0.499332 0.506053 0.330966 O\n0.999332 0.993947 0.669034 O\n0.000668 0.493947 0.830966 O\n0.169034 0.500668 0.006053 O\n0.330966 0.499332 0.506053 O\n0.669034 0.999332 0.993947 O\n0.830966 0.000668 0.493947 O\n0.006053 0.169034 0.500668 O\n0.506053 0.330966 0.499332 O\n0.993947 0.669034 0.999332 O\n0.493947 0.830966 0.000668 O\n0.334298 0.835901 0.843598 O\n0.665702 0.335901 0.656402 O\n0.165702 0.164099 0.343598 O\n0.834298 0.664099 0.156402 O\n0.843598 0.334298 0.835901 O\n0.656402 0.665702 0.335901 O\n0.343598 0.165702 0.164099 O\n0.156402 0.834298 0.664099 O\n0.835901 0.843598 0.334298 O\n0.335901 0.656402 0.665702 O\n0.164099 0.343598 0.165702 O\n0.664099 0.156402 0.834298 O\n0.665702 0.164099 0.156402 O\n0.334298 0.664099 0.343598 O\n0.834298 0.835901 0.656402 O\n0.165702 0.335901 0.843598 O\n0.156402 0.665702 0.164099 O\n0.343598 0.334298 0.664099 O\n0.656402 0.834298 0.835901 O\n0.843598 0.165702 0.335901 O\n0.164099 0.156402 0.665702 O\n0.664099 0.343598 0.334298 O\n0.835901 0.656402 0.834298 O\n0.335901 0.843598 0.165702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"V",
"O"
],
"chemical_system": "Ba-Mn-O-V",
"density": 4.137630530036209,
"density_atomic": 0.07732587238735772,
"volume": 2172.623402920274,
"volume_molar": 7.788002351700052,
"formula_full": "Ba4 Mn36 V24 O104",
"formula_reduced": "BaMn9V6O26",
"formula_anonymous": "AB6C9D26",
"energy": -1457.06966174,
"energy_per_atom": -8.673033700833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.77366174,
"band_gap": 0.0062000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 172.0118432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.795000Z",
"spacegroup": 205
},
{
"id": "mp-604071",
"created_at": "2022-09-04T14:42:52.673017Z",
"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 P\n0.844536 0.405896 0.523198 P\n0.344536 0.594104 0.976802 P\n0.344536 0.094104 0.523198 P\n0.155464 0.594104 0.476802 P\n0.655464 0.905896 0.476802 P\n0.433586 0.646171 0.457967 H\n0.532767 0.598319 0.040299 H\n0.967233 0.098319 0.959701 H\n0.455787 0.277075 0.582427 H\n0.566414 0.853829 0.957967 H\n0.032767 0.401681 0.459701 H\n0.467233 0.401681 0.959701 H\n0.933176 0.018091 0.603803 H\n0.643855 0.903998 0.082041 H\n0.143855 0.096002 0.417959 H\n0.967233 0.598319 0.540299 H\n0.433176 0.481909 0.603803 H\n0.433586 0.146171 0.042033 H\n0.544213 0.222925 0.082427 H\n0.143855 0.596002 0.082041 H\n0.044213 0.777075 0.417573 H\n0.032767 0.901681 0.040299 H\n0.433176 0.981909 0.896197 H\n0.066414 0.146171 0.542033 H\n0.955787 0.722925 0.917573 H\n0.933176 0.518091 0.896197 H\n0.566824 0.518091 0.396197 H\n0.955787 0.222925 0.582427 H\n0.566824 0.018091 0.103803 H\n0.044213 0.277075 0.082427 H\n0.544213 0.722925 0.417573 H\n0.356145 0.596002 0.582041 H\n0.856145 0.403998 0.917959 H\n0.356145 0.096002 0.917959 H\n0.455787 0.777075 0.917573 H\n0.856145 0.903998 0.582041 H\n0.066824 0.981909 0.396197 H\n0.933586 0.853829 0.457967 H\n0.566414 0.353829 0.542033 H\n0.933586 0.353829 0.042033 H\n0.643855 0.403998 0.417959 H\n0.066824 0.481909 0.103803 H\n0.066414 0.646171 0.957967 H\n0.532767 0.098319 0.459701 H\n0.467233 0.901681 0.540299 H\n0.102727 0.086481 0.759482 C\n0.897273 0.413519 0.259482 C\n0.977399 0.155797 0.765263 C\n0.102727 0.586480 0.740518 C\n0.602727 0.413519 0.759482 C\n0.602727 0.913520 0.740518 C\n0.022601 0.344203 0.265263 C\n0.397273 0.086481 0.259482 C\n0.522601 0.155797 0.265263 C\n0.522601 0.655797 0.234737 C\n0.477399 0.844203 0.734737 C\n0.977399 0.655797 0.734737 C\n0.022601 0.844203 0.234737 C\n0.477399 0.344203 0.765263 C\n0.897273 0.913520 0.240518 C\n0.397273 0.586480 0.240518 C\n0.989119 0.261175 0.762945 O\n0.945298 0.365751 0.451361 O\n0.010881 0.738825 0.237055 O\n0.873491 0.100768 0.770301 O\n0.589426 0.942229 0.125901 O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-K-O-P",
"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
"energy_per_atom": -6.534580083452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.80145402,
"band_gap": 2.5254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 O\n0.621984 0.449902 0.047551 O\n0.878016 0.949902 0.952449 O\n0.378016 0.550098 0.547551 O\n0.660834 0.183118 0.343114 O\n0.160834 0.316882 0.156886 O\n0.339166 0.816882 0.843114 O\n0.839166 0.683118 0.656886 O\n0.339166 0.816882 0.656886 O\n0.839166 0.683118 0.843114 O\n0.660834 0.183118 0.156886 O\n0.160834 0.316882 0.343114 O\n0.842226 0.039657 0.346322 O\n0.342226 0.460343 0.153678 O\n0.157774 0.960343 0.846322 O\n0.657774 0.539657 0.653678 O\n0.157774 0.960343 0.653678 O\n0.657774 0.539657 0.846322 O\n0.842226 0.039657 0.153678 O\n0.342226 0.460343 0.346322 O\n0.616325 0.977061 0.250000 O\n0.116325 0.522939 0.250000 O\n0.383675 0.022939 0.750000 O\n0.883675 0.477061 0.750000 O\n0.659668 0.352893 0.250000 O\n0.159668 0.147107 0.250000 O\n0.340332 0.647107 0.750000 O\n0.840332 0.852893 0.750000 O\n0.892796 0.253204 0.250000 O\n0.392796 0.246796 0.250000 O\n0.107204 0.746796 0.750000 O\n0.607204 0.753204 0.750000 O\n0.851025 0.874857 0.250000 O\n0.351025 0.625143 0.250000 O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-Mn-O-Si",
"density": 3.1007607896594176,
"density_atomic": 0.08862253548981694,
"volume": 1895.6803602093266,
"volume_molar": 6.7952702173500406,
"formula_full": "Ca24 Mn4 Be16 Si24 H4 O96",
"formula_reduced": "Ca6MnBe4Si6HO24",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1297.46148403,
"energy_per_atom": -7.7229850239880955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1224.83748403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8950735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
},
{
"id": "mp-1337917",
"created_at": "2022-09-04T14:46:38.484750Z",
"structure_string": "Li4 Si12 H108 C36 N8\n1.0\n9.222744 0.000000 0.000000\n-4.370379 9.029190 0.000000\n-0.885394 -5.238644 22.488253\nLi Si H C N\n4 12 108 36 8\ndirect\n0.895681 0.973826 0.975079 Li\n0.104319 0.026174 0.024921 Li\n0.024456 0.398257 0.494898 Li\n0.975544 0.601743 0.505102 Li\n0.310535 0.236305 0.907614 Si\n0.689465 0.763695 0.092386 Si\n0.963086 0.997828 0.842087 Si\n0.036914 0.002172 0.157913 Si\n0.116370 0.811415 0.896827 Si\n0.883630 0.188585 0.103173 Si\n0.299044 0.756903 0.409204 Si\n0.700956 0.243097 0.590796 Si\n0.927405 0.457950 0.358839 Si\n0.072595 0.542050 0.641161 Si\n0.202484 0.370510 0.379065 Si\n0.797516 0.629490 0.620935 Si\n0.443776 0.200349 0.989456 H\n0.556224 0.799651 0.010544 H\n0.513464 0.393680 0.963291 H\n0.486536 0.606320 0.036709 H\n0.317602 0.290296 0.012469 H\n0.682398 0.709704 0.987531 H\n0.243221 0.400829 0.839168 H\n0.756779 0.599171 0.160832 H\n0.209614 0.431889 0.913846 H\n0.790386 0.568111 0.086154 H\n0.414381 0.508143 0.869512 H\n0.585619 0.491857 0.130488 H\n0.507818 0.140900 0.861789 H\n0.492182 0.859100 0.138211 H\n0.435648 0.210140 0.805791 H\n0.564352 0.789860 0.194209 H\n0.585947 0.337042 0.839754 H\n0.414053 0.662958 0.160246 H\n0.735796 0.025234 0.909595 H\n0.264204 0.974766 0.090405 H\n0.918125 0.202192 0.886639 H\n0.081875 0.797808 0.113361 H\n0.788605 0.123910 0.836948 H\n0.211395 0.876090 0.163052 H\n0.039846 0.132637 0.739333 H\n0.960154 0.867363 0.260667 H\n0.196283 0.231193 0.777472 H\n0.803717 0.768807 0.222528 H\n0.185085 0.066374 0.750197 H\n0.814915 0.933626 0.249803 H\n0.753486 0.852695 0.788470 H\n0.246514 0.147305 0.211530 H\n0.870297 0.755447 0.799490 H\n0.129703 0.244553 0.200510 H\n0.714110 0.745873 0.859137 H\n0.285890 0.254127 0.140863 H\n0.346479 0.933410 0.949364 H\n0.653521 0.066590 0.050636 H\n0.162215 0.796569 0.999736 H\n0.837785 0.203431 0.000264 H\n0.283310 0.737457 0.950427 H\n0.716690 0.262543 0.049573 H\n0.362568 0.925615 0.810568 H\n0.637432 0.074385 0.189432 H\n0.277479 0.725943 0.825910 H\n0.722521 0.274057 0.174090 H\n0.180855 0.810223 0.786762 H\n0.819145 0.189777 0.213238 H\n0.864818 0.595106 0.960760 H\n0.135182 0.404894 0.039240 H\n0.851699 0.595147 0.884956 H\n0.148301 0.404853 0.115044 H\n0.987604 0.536465 0.911587 H\n0.012396 0.463535 0.088413 H\n0.559545 0.722441 0.389360 H\n0.440455 0.277559 0.610640 H\n0.599315 0.903536 0.405694 H\n0.400685 0.096464 0.594306 H\n0.508213 0.746385 0.463975 H\n0.491787 0.253615 0.536025 H\n0.147722 0.900299 0.448107 H\n0.852278 0.099701 0.551893 H\n0.222051 0.838287 0.505995 H\n0.777949 0.161713 0.494005 H\n0.360342 0.993041 0.450244 H\n0.639658 0.006959 0.549756 H\n0.222505 0.852581 0.321064 H\n0.777495 0.147419 0.678936 H\n0.434170 0.960421 0.322077 H\n0.565830 0.039579 0.677923 H\n0.368496 0.785256 0.296917 H\n0.631504 0.214744 0.703083 H\n0.677092 0.226879 0.415309 H\n0.322908 0.773121 0.584691 H\n0.660844 0.278407 0.342377 H\n0.339156 0.721593 0.657623 H\n0.777064 0.180251 0.353081 H\n0.222936 0.819749 0.646919 H\n0.935887 0.699549 0.385344 H\n0.064113 0.300451 0.614656 H\n0.757150 0.588857 0.358787 H\n0.242850 0.411143 0.641213 H\n0.766540 0.539784 0.432732 H\n0.233460 0.460216 0.567268 H\n0.111860 0.634098 0.264713 H\n0.888140 0.365902 0.735287 H\n0.059290 0.444592 0.256542 H\n0.940710 0.555408 0.743458 H\n0.911538 0.512558 0.254604 H\n0.088462 0.487442 0.745396 H\n0.459233 0.413086 0.309121 H\n0.540767 0.586914 0.690879 H\n0.346158 0.484269 0.272970 H\n0.653842 0.515731 0.727030 H\n0.467126 0.589154 0.321037 H\n0.532874 0.410846 0.678963 H\n0.162709 0.129759 0.348979 H\n0.837291 0.870241 0.651021 H\n0.976327 0.104915 0.396492 H\n0.023673 0.895085 0.603508 H\n0.027418 0.184730 0.320144 H\n0.972582 0.815270 0.679856 H\n0.185108 0.257698 0.482762 H\n0.814892 0.742302 0.517238 H\n0.364092 0.285341 0.431554 H\n0.635908 0.714659 0.568446 H\n0.356637 0.441891 0.460744 H\n0.643363 0.558110 0.539256 H\n0.403464 0.282986 0.974837 C\n0.596536 0.717014 0.025163 C\n0.291325 0.409537 0.879705 C\n0.708675 0.590463 0.120295 C\n0.473504 0.228369 0.848163 C\n0.526496 0.771631 0.151837 C\n0.841371 0.096519 0.872538 C\n0.158629 0.903481 0.127462 C\n0.111210 0.118661 0.770870 C\n0.888790 0.881339 0.229130 C\n0.812336 0.820052 0.820730 C\n0.187664 0.179948 0.179270 C\n0.239011 0.822824 0.954662 C\n0.760989 0.177176 0.045338 C\n0.246501 0.820309 0.822882 C\n0.753499 0.179691 0.177118 C\n0.936314 0.617386 0.915060 C\n0.063686 0.382614 0.084940 C\n0.510388 0.783111 0.417765 C\n0.489612 0.216889 0.582235 C\n0.250778 0.882277 0.458250 C\n0.749222 0.117723 0.541750 C\n0.332285 0.845033 0.329847 C\n0.667715 0.154967 0.670153 C\n0.745054 0.266610 0.368745 C\n0.254946 0.733390 0.631255 C\n0.840340 0.584448 0.386948 C\n0.159660 0.415552 0.613052 C\n0.011658 0.518414 0.276014 C\n0.988342 0.481586 0.723986 C\n0.385672 0.475266 0.314579 C\n0.614328 0.524734 0.685421 C\n0.078349 0.180410 0.359330 C\n0.921651 0.819590 0.640670 C\n0.283179 0.337416 0.445201 C\n0.716821 0.662584 0.554799 C\n0.129221 0.072199 0.935135 N\n0.870779 0.927801 0.064865 N\n0.051356 0.954359 0.898135 N\n0.948644 0.045641 0.101865 N\n0.132000 0.581512 0.435811 N\n0.868000 0.418488 0.564189 N\n0.075395 0.458138 0.399036 N\n0.924605 0.541862 0.600964 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9027531966918471,
"density_atomic": 0.08971077682437555,
"volume": 1872.6847090945298,
"volume_molar": 6.712839831706495,
"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
"formula_anonymous": "AB2C3D9E27",
"energy": -807.8386668300001,
"energy_per_atom": -4.808563493035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.95066683,
"band_gap": 0.6568,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.803000Z",
"spacegroup": 2
},
{
"id": "mp-758542",
"created_at": "2022-09-04T14:41:53.199285Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.910996 -8.506095 0.000000\n4.910996 8.506095 0.000000\n0.000000 0.000000 21.619576\nLi Cu P O\n24 24 24 96\ndirect\n0.145822 0.828561 0.673811 Li\n0.189130 0.881436 0.009392 Li\n0.180139 0.790413 0.374383 Li\n0.118564 0.307694 0.676058 Li\n0.331380 0.686741 0.823082 Li\n0.313259 0.644639 0.489749 Li\n0.355361 0.668620 0.156415 Li\n0.171439 0.317261 0.340478 Li\n0.209587 0.389726 0.041050 Li\n0.610274 0.819861 0.707717 Li\n0.307694 0.189130 0.842725 Li\n0.317261 0.145822 0.507145 Li\n0.682739 0.854178 0.007145 Li\n0.692306 0.810870 0.342725 Li\n0.389726 0.180139 0.207717 Li\n0.790413 0.610274 0.541050 Li\n0.828561 0.682739 0.840478 Li\n0.644639 0.331380 0.656415 Li\n0.686741 0.355361 0.989749 Li\n0.668620 0.313259 0.323082 Li\n0.881436 0.692306 0.176058 Li\n0.819861 0.209587 0.874383 Li\n0.810870 0.118564 0.509392 Li\n0.854178 0.171439 0.173811 Li\n0.997968 0.956539 0.427671 Cu\n0.047627 0.558107 0.909267 Cu\n0.044183 0.515791 0.245237 Cu\n0.979164 0.458553 0.583746 Cu\n0.479389 0.020836 0.917080 Cu\n0.471608 0.955817 0.578571 Cu\n0.043461 0.041428 0.094337 Cu\n0.510480 0.952373 0.242600 Cu\n0.041428 0.997968 0.261004 Cu\n0.441893 0.489520 0.575934 Cu\n0.484209 0.528392 0.911904 Cu\n0.541447 0.520611 0.250413 Cu\n0.458553 0.479389 0.750413 Cu\n0.515791 0.471608 0.411904 Cu\n0.558107 0.510480 0.075934 Cu\n0.958572 0.002032 0.761004 Cu\n0.489520 0.047627 0.742600 Cu\n0.956539 0.958572 0.594337 Cu\n0.528392 0.044183 0.078571 Cu\n0.520611 0.979164 0.417080 Cu\n0.020836 0.541447 0.083746 Cu\n0.955817 0.484209 0.745237 Cu\n0.952373 0.441893 0.409267 Cu\n0.002032 0.043461 0.927671 Cu\n0.173634 0.863460 0.814274 P\n0.125854 0.767420 0.506512 P\n0.217264 0.875389 0.152390 P\n0.124611 0.341875 0.819057 P\n0.330275 0.693214 0.009381 P\n0.136540 0.310174 0.480940 P\n0.306786 0.637061 0.676048 P\n0.362939 0.669725 0.342714 P\n0.232580 0.358434 0.173179 P\n0.641566 0.874146 0.839846 P\n0.341875 0.217264 0.985724 P\n0.310174 0.173634 0.647607 P\n0.689826 0.826366 0.147607 P\n0.658125 0.782736 0.485724 P\n0.358434 0.125854 0.339846 P\n0.767420 0.641566 0.673179 P\n0.637061 0.330275 0.842714 P\n0.693214 0.362939 0.176048 P\n0.863460 0.689826 0.980940 P\n0.669725 0.306786 0.509381 P\n0.875389 0.658125 0.319057 P\n0.782736 0.124611 0.652390 P\n0.874146 0.232580 0.006512 P\n0.826366 0.136540 0.314274 P\n0.026099 0.704758 0.799525 O\n0.119451 0.983453 0.834827 O\n0.009112 0.665333 0.558690 O\n0.119463 0.921663 0.495301 O\n0.176086 0.986700 0.188909 O\n0.063069 0.725217 0.132761 O\n0.081883 0.667346 0.447316 O\n0.267083 0.923916 0.752124 O\n0.302954 0.959468 0.091397 O\n0.140615 0.620535 0.680670 O\n0.203509 0.706222 0.971834 O\n0.285706 0.849497 0.860706 O\n0.199828 0.631866 0.316742 O\n0.295225 0.814237 0.525885 O\n0.040532 0.343487 0.758064 O\n0.324911 0.833367 0.190554 O\n0.166633 0.491544 0.857221 O\n0.013300 0.189386 0.855576 O\n0.076084 0.343167 0.418790 O\n0.016547 0.135998 0.501494 O\n0.258278 0.632532 0.074856 O\n0.078337 0.197800 0.161968 O\n0.150503 0.436209 0.527372 O\n0.185763 0.480988 0.192551 O\n0.374254 0.741722 0.408189 O\n0.293778 0.497288 0.638500 O\n0.367468 0.625746 0.741523 O\n0.368134 0.567962 0.983409 O\n0.432038 0.800172 0.650075 O\n0.479920 0.859385 0.014004 O\n0.379465 0.520080 0.347337 O\n0.135998 0.119451 0.668160 O\n0.189386 0.176086 0.022243 O\n0.274783 0.337852 0.799428 O\n0.332654 0.414537 0.113982 O\n0.502712 0.796491 0.305167 O\n0.197800 0.119463 0.328634 O\n0.295242 0.321341 0.466191 O\n0.334667 0.343779 0.225356 O\n0.519012 0.704775 0.859218 O\n0.585463 0.918117 0.780649 O\n0.563791 0.714294 0.194039 O\n0.343487 0.302954 0.924731 O\n0.656221 0.990888 0.892023 O\n0.508456 0.675089 0.523888 O\n0.343167 0.267083 0.585457 O\n0.662148 0.936931 0.466094 O\n0.678659 0.973901 0.132858 O\n0.321341 0.026099 0.632858 O\n0.337852 0.063069 0.966094 O\n0.656833 0.732917 0.085457 O\n0.491544 0.324911 0.023888 O\n0.343779 0.009112 0.392023 O\n0.656513 0.697046 0.424731 O\n0.436209 0.285706 0.694039 O\n0.414537 0.081883 0.280649 O\n0.480988 0.295225 0.359218 O\n0.665333 0.656221 0.725356 O\n0.704758 0.678659 0.966191 O\n0.802200 0.880537 0.828634 O\n0.497288 0.203509 0.805167 O\n0.667346 0.585463 0.613982 O\n0.725217 0.662148 0.299428 O\n0.810614 0.823914 0.522243 O\n0.864002 0.880549 0.168160 O\n0.620535 0.479920 0.847337 O\n0.520080 0.140615 0.514004 O\n0.567962 0.199828 0.150075 O\n0.631866 0.432038 0.483409 O\n0.632532 0.374254 0.241523 O\n0.706222 0.502712 0.138500 O\n0.625746 0.258278 0.908189 O\n0.814237 0.519012 0.692551 O\n0.849497 0.563791 0.027372 O\n0.921663 0.802200 0.661968 O\n0.741722 0.367468 0.574856 O\n0.983453 0.864002 0.001494 O\n0.923916 0.656833 0.918790 O\n0.986700 0.810614 0.355576 O\n0.833367 0.508456 0.357221 O\n0.675089 0.166633 0.690554 O\n0.959468 0.656513 0.258064 O\n0.704775 0.185763 0.025885 O\n0.800172 0.368134 0.816742 O\n0.714294 0.150503 0.360706 O\n0.796491 0.293778 0.471834 O\n0.859385 0.379465 0.180670 O\n0.697046 0.040532 0.591397 O\n0.732917 0.076084 0.252124 O\n0.918117 0.332654 0.947316 O\n0.936931 0.274783 0.632761 O\n0.823914 0.013300 0.688909 O\n0.880537 0.078337 0.995301 O\n0.990888 0.334667 0.058690 O\n0.880549 0.016547 0.334827 O\n0.973901 0.295242 0.299525 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.6506658438599637,
"density_atomic": 0.09301056969808788,
"volume": 1806.2463281896632,
"volume_molar": 6.474684306899588,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1105.44383609,
"energy_per_atom": -6.580022833869048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1039.49183609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.5406104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.916000Z",
"spacegroup": 170
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 H\n0.854467 0.438698 0.431965 H\n0.658618 0.180543 0.946500 H\n0.658613 0.319447 0.553499 H\n0.342734 0.319080 0.054451 H\n0.342732 0.180910 0.445548 H\n0.145539 0.938689 0.931966 H\n0.145530 0.561310 0.568025 H\n0.853500 0.563379 0.066554 H\n0.853477 0.936610 0.433464 H\n0.657289 0.680910 0.945548 H\n0.657267 0.819088 0.554452 H\n0.341404 0.819437 0.053499 H\n0.341392 0.680552 0.446491 H\n0.392460 0.135453 0.828268 O\n0.301561 0.397304 0.841009 O\n0.593542 0.452427 0.830835 O\n0.057084 0.477695 0.948699 O\n0.751275 0.450116 0.945333 O\n0.448505 0.483895 0.944475 O\n0.392459 0.364542 0.671721 O\n0.301550 0.102694 0.658981 O\n0.593531 0.047570 0.669161 O\n0.057072 0.022297 0.551301 O\n0.751265 0.049876 0.554663 O\n0.448496 0.016097 0.555518 O\n0.602940 0.361725 0.173101 O\n0.699501 0.104676 0.158922 O\n0.407257 0.049739 0.169776 O\n0.943019 0.021075 0.051314 O\n0.249606 0.051551 0.054950 O\n0.551903 0.017050 0.055258 O\n0.602931 0.138272 0.326895 O\n0.699494 0.395317 0.341067 O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 O\n0.448102 0.982942 0.944730 O\n0.397066 0.861726 0.673101 O\n0.300501 0.604676 0.658922 O\n0.592749 0.549741 0.669774 O\n0.056980 0.521074 0.551320 O\n0.750400 0.551554 0.554950 O\n0.448098 0.517057 0.555257 O\n0.607550 0.864540 0.171720 O\n0.698456 0.602693 0.158980 O\n0.406475 0.547565 0.169162 O\n0.942938 0.522298 0.051301 O\n0.248744 0.549875 0.054663 O\n0.551513 0.516096 0.055517 O\n0.607542 0.635455 0.328269 O\n0.698441 0.897304 0.341009 O\n0.406461 0.952428 0.330834 O\n0.942926 0.977701 0.448698 O\n0.248732 0.950117 0.445333 O\n0.551499 0.983901 0.444475 O\n0.868984 0.874350 0.830782 O\n0.804580 0.626030 0.839456 O\n0.085444 0.703848 0.827416 O\n0.564589 0.727711 0.949803 O\n0.250512 0.689689 0.949261 O\n0.941071 0.730211 0.944586 O\n0.868972 0.625649 0.669214 O\n0.804578 0.873970 0.660543 O\n0.085441 0.796145 0.672576 O\n0.564571 0.772281 0.550188 O\n0.250501 0.810301 0.550733 O\n0.941055 0.769782 0.555409 O\n0.133735 0.626499 0.168861 O\n0.193107 0.875950 0.159459 O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
"energy_per_atom": -7.514643557261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.50811762,
"band_gap": 4.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-757563",
"created_at": "2022-09-04T14:48:30.915725Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.997003 -8.655064 0.000000\n4.997003 8.655064 0.000000\n0.000000 0.000000 22.713206\nLi Co P O\n24 24 24 96\ndirect\n0.007742 0.947722 0.418730 Li\n0.062131 0.561701 0.916984 Li\n0.061252 0.515475 0.256377 Li\n0.024427 0.480806 0.587190 Li\n0.456379 0.975573 0.920524 Li\n0.454224 0.938748 0.589711 Li\n0.052278 0.060019 0.085396 Li\n0.499570 0.937869 0.250317 Li\n0.060019 0.007742 0.252063 Li\n0.438299 0.500430 0.583650 Li\n0.484525 0.545776 0.923044 Li\n0.519194 0.543621 0.253857 Li\n0.480806 0.456379 0.753857 Li\n0.515475 0.454224 0.423044 Li\n0.561701 0.499570 0.083650 Li\n0.939981 0.992258 0.752063 Li\n0.500430 0.062131 0.750317 Li\n0.947722 0.939981 0.585396 Li\n0.545776 0.061252 0.089711 Li\n0.543621 0.024427 0.420524 Li\n0.975573 0.519194 0.087190 Li\n0.938748 0.484525 0.756377 Li\n0.937869 0.438299 0.416984 Li\n0.992258 0.052278 0.918730 Li\n0.146937 0.834324 0.679483 Co\n0.189385 0.884968 0.010692 Co\n0.176723 0.789331 0.375952 Co\n0.115032 0.304417 0.677358 Co\n0.329734 0.673305 0.820013 Co\n0.326695 0.656429 0.486680 Co\n0.343571 0.670266 0.153347 Co\n0.165676 0.312613 0.346150 Co\n0.210669 0.387392 0.042618 Co\n0.612608 0.823277 0.709285 Co\n0.304417 0.189385 0.844025 Co\n0.312613 0.146937 0.512816 Co\n0.687387 0.853063 0.012816 Co\n0.695583 0.810615 0.344025 Co\n0.387392 0.176723 0.209285 Co\n0.789331 0.612608 0.542618 Co\n0.834324 0.687387 0.846150 Co\n0.656429 0.329734 0.653347 Co\n0.673305 0.343571 0.986680 Co\n0.670266 0.326695 0.320013 Co\n0.884968 0.695583 0.177358 Co\n0.823277 0.210669 0.875952 Co\n0.810615 0.115032 0.510692 Co\n0.853063 0.165676 0.179483 Co\n0.171931 0.856274 0.813047 P\n0.131956 0.778922 0.509032 P\n0.217977 0.881357 0.146335 P\n0.118643 0.336620 0.813002 P\n0.328208 0.687397 0.009593 P\n0.143726 0.315657 0.479714 P\n0.312603 0.640811 0.676260 P\n0.359189 0.671792 0.342927 P\n0.221078 0.353034 0.175699 P\n0.646966 0.868044 0.842366 P\n0.336620 0.217977 0.979669 P\n0.315657 0.171931 0.646380 P\n0.684343 0.828069 0.146380 P\n0.663380 0.782023 0.479669 P\n0.353034 0.131956 0.342366 P\n0.778922 0.646966 0.675699 P\n0.640811 0.328208 0.842927 P\n0.687397 0.359189 0.176260 P\n0.856274 0.684343 0.979714 P\n0.671792 0.312603 0.509593 P\n0.881357 0.663380 0.313002 P\n0.782023 0.118643 0.646335 P\n0.868044 0.221078 0.009032 P\n0.828069 0.143726 0.313047 P\n0.015524 0.707311 0.798514 O\n0.134372 0.973975 0.842769 O\n0.012392 0.678726 0.556975 O\n0.132996 0.933794 0.498352 O\n0.180528 0.990300 0.183037 O\n0.066208 0.728052 0.131939 O\n0.084258 0.680075 0.451584 O\n0.260565 0.923337 0.754138 O\n0.293504 0.961077 0.087111 O\n0.157364 0.640281 0.674313 O\n0.206175 0.709675 0.975629 O\n0.277045 0.823874 0.854125 O\n0.208748 0.656572 0.316658 O\n0.295199 0.812814 0.528361 O\n0.038923 0.332427 0.753777 O\n0.334759 0.852865 0.181663 O\n0.147135 0.481894 0.848330 O\n0.009700 0.190228 0.849704 O\n0.076663 0.337229 0.420805 O\n0.026025 0.160397 0.509435 O\n0.261929 0.630663 0.072644 O\n0.066206 0.199202 0.165018 O\n0.176126 0.453171 0.520792 O\n0.187186 0.482385 0.195028 O\n0.368734 0.738071 0.405978 O\n0.290325 0.496501 0.642295 O\n0.369337 0.631266 0.739311 O\n0.343428 0.552176 0.983324 O\n0.447824 0.791252 0.649991 O\n0.482916 0.842636 0.007646 O\n0.359719 0.517084 0.340980 O\n0.160397 0.134372 0.676102 O\n0.190228 0.180528 0.016371 O\n0.271948 0.338156 0.798606 O\n0.319925 0.404183 0.118251 O\n0.503499 0.793825 0.308962 O\n0.199202 0.132996 0.331685 O\n0.292689 0.308213 0.465181 O\n0.321274 0.333666 0.223642 O\n0.517615 0.704801 0.861694 O\n0.595817 0.915742 0.784917 O\n0.546829 0.722955 0.187459 O\n0.332427 0.293504 0.920444 O\n0.666334 0.987608 0.890308 O\n0.518106 0.665241 0.514997 O\n0.337229 0.260565 0.587471 O\n0.661844 0.933792 0.465272 O\n0.691787 0.984476 0.131847 O\n0.308213 0.015524 0.631847 O\n0.338156 0.066208 0.965272 O\n0.662771 0.739435 0.087471 O\n0.481894 0.334759 0.014997 O\n0.333666 0.012392 0.390308 O\n0.667573 0.706496 0.420444 O\n0.453171 0.277045 0.687459 O\n0.404183 0.084258 0.284917 O\n0.482385 0.295199 0.361694 O\n0.678726 0.666334 0.723642 O\n0.707311 0.691787 0.965181 O\n0.800798 0.867004 0.831685 O\n0.496501 0.206175 0.808962 O\n0.680075 0.595817 0.618251 O\n0.728052 0.661844 0.298606 O\n0.809772 0.819472 0.516371 O\n0.839603 0.865628 0.176102 O\n0.640281 0.482916 0.840980 O\n0.517084 0.157364 0.507646 O\n0.552176 0.208748 0.149991 O\n0.656572 0.447824 0.483324 O\n0.630663 0.368734 0.239311 O\n0.709675 0.503499 0.142295 O\n0.631266 0.261929 0.905978 O\n0.812814 0.517615 0.695028 O\n0.823874 0.546829 0.020792 O\n0.933794 0.800798 0.665018 O\n0.738071 0.369337 0.572644 O\n0.973975 0.839603 0.009435 O\n0.923337 0.662771 0.920805 O\n0.990300 0.809772 0.349704 O\n0.852865 0.518106 0.348330 O\n0.665241 0.147135 0.681663 O\n0.961077 0.667573 0.253777 O\n0.704801 0.187186 0.028361 O\n0.791252 0.343428 0.816658 O\n0.722955 0.176126 0.354125 O\n0.793825 0.290325 0.475629 O\n0.842636 0.359719 0.174313 O\n0.706496 0.038923 0.587111 O\n0.739435 0.076663 0.254138 O\n0.915742 0.319925 0.951584 O\n0.933792 0.271948 0.631939 O\n0.819472 0.009700 0.683037 O\n0.867004 0.066206 0.998352 O\n0.987608 0.321274 0.056975 O\n0.865628 0.026025 0.342769 O\n0.984476 0.292689 0.298514 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.2627295695369845,
"density_atomic": 0.08551079664232972,
"volume": 1964.6641897478983,
"volume_molar": 7.042550176662615,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1203.82158164,
"energy_per_atom": -7.165604652619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.55758164,
"band_gap": 2.9125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0558293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.278000Z",
"spacegroup": 170
}
]
}