HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=57",
"results": [
{
"id": "mp-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-757780",
"created_at": "2022-09-04T14:41:07.873187Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.854863 -8.408869 0.000000\n4.854863 8.408869 0.000000\n0.000000 0.000000 23.021887\nLi Co P O\n24 24 24 96\ndirect\n0.094980 0.820906 0.274860 Li\n0.089325 0.754084 0.919478 Li\n0.128106 0.759552 0.594531 Li\n0.310900 0.668272 0.755555 Li\n0.331728 0.642628 0.088889 Li\n0.357372 0.689100 0.422222 Li\n0.179094 0.274075 0.608194 Li\n0.240448 0.368554 0.927864 Li\n0.245916 0.335241 0.252811 Li\n0.631446 0.871894 0.261198 Li\n0.664759 0.910675 0.586145 Li\n0.274075 0.094980 0.441527 Li\n0.725925 0.905020 0.941527 Li\n0.335241 0.089325 0.086145 Li\n0.368554 0.128106 0.761198 Li\n0.754084 0.664759 0.752811 Li\n0.759552 0.631446 0.427864 Li\n0.820906 0.725925 0.108194 Li\n0.642628 0.310900 0.922222 Li\n0.668272 0.357372 0.588889 Li\n0.689100 0.331728 0.255555 Li\n0.871894 0.240448 0.094531 Li\n0.910675 0.245916 0.419478 Li\n0.905020 0.179094 0.774860 Li\n0.997472 0.011682 0.704464 Co\n0.024469 0.571524 0.045985 Co\n0.062577 0.461621 0.194820 Co\n0.048070 0.487208 0.849406 Co\n0.399044 0.937423 0.861487 Co\n0.439138 0.951930 0.516073 Co\n0.988318 0.985790 0.037797 Co\n0.985790 0.997472 0.871130 Co\n0.547054 0.975531 0.712652 Co\n0.428476 0.452946 0.379318 Co\n0.512792 0.560862 0.182739 Co\n0.538379 0.600956 0.528154 Co\n0.461621 0.399044 0.028154 Co\n0.487208 0.439138 0.682739 Co\n0.571524 0.547054 0.879318 Co\n0.452946 0.024469 0.212652 Co\n0.014210 0.002528 0.371130 Co\n0.011682 0.014210 0.537797 Co\n0.560862 0.048070 0.016073 Co\n0.600956 0.062577 0.361487 Co\n0.951930 0.512792 0.349406 Co\n0.937423 0.538379 0.694820 Co\n0.975531 0.428476 0.545985 Co\n0.002528 0.988318 0.204464 Co\n0.087626 0.788129 0.788220 P\n0.081268 0.746672 0.469368 P\n0.137130 0.792781 0.138497 P\n0.291235 0.656156 0.292916 P\n0.364921 0.708765 0.959583 P\n0.343844 0.635079 0.626249 P\n0.207219 0.344349 0.471830 P\n0.211871 0.299497 0.121553 P\n0.253328 0.334596 0.802701 P\n0.655651 0.862870 0.805164 P\n0.665404 0.918732 0.136035 P\n0.700503 0.912374 0.454886 P\n0.299497 0.087626 0.954886 P\n0.334596 0.081268 0.636035 P\n0.344349 0.137130 0.305164 P\n0.746672 0.665404 0.302701 P\n0.788129 0.700503 0.621553 P\n0.792781 0.655651 0.971830 P\n0.656156 0.364921 0.126249 P\n0.635079 0.291235 0.459583 P\n0.708765 0.343844 0.792916 P\n0.862870 0.207219 0.638497 P\n0.918732 0.253328 0.969368 P\n0.912374 0.211871 0.288220 P\n0.049096 0.788607 0.081215 O\n0.074934 0.906614 0.474701 O\n0.015130 0.677479 0.841619 O\n0.128653 0.970353 0.930671 O\n0.035822 0.799910 0.189695 O\n0.012649 0.649241 0.525161 O\n0.240288 0.940050 0.807159 O\n0.133082 0.658787 0.301407 O\n0.119308 0.690891 0.741956 O\n0.321293 0.975172 0.583205 O\n0.310800 0.928929 0.139782 O\n0.139754 0.632068 0.136912 O\n0.257848 0.791445 0.461805 O\n0.172823 0.593046 0.610931 O\n0.071071 0.381871 0.473115 O\n0.277106 0.734941 0.906716 O\n0.024828 0.346120 0.916538 O\n0.059950 0.300238 0.140492 O\n0.029647 0.158300 0.264004 O\n0.093386 0.168320 0.808035 O\n0.258941 0.670669 0.013912 O\n0.265059 0.542165 0.240049 O\n0.329331 0.588272 0.347245 O\n0.208555 0.466403 0.795138 O\n0.411728 0.741059 0.680578 O\n0.420223 0.827177 0.277598 O\n0.492314 0.860246 0.803579 O\n0.309109 0.428417 0.075289 O\n0.341213 0.474295 0.634741 O\n0.367932 0.507686 0.470245 O\n0.200090 0.235912 0.523028 O\n0.406954 0.579777 0.944264 O\n0.457835 0.722894 0.573382 O\n0.525705 0.866918 0.968074 O\n0.571583 0.880692 0.408623 O\n0.158300 0.128653 0.097338 O\n0.211393 0.260488 0.414548 O\n0.322521 0.337651 0.174952 O\n0.168320 0.074934 0.641368 O\n0.350759 0.363408 0.858494 O\n0.533597 0.742152 0.128471 O\n0.300238 0.240288 0.973825 O\n0.636592 0.987351 0.191828 O\n0.346120 0.321293 0.749872 O\n0.381871 0.310800 0.306448 O\n0.662349 0.984870 0.508285 O\n0.764088 0.964178 0.856362 O\n0.260488 0.049096 0.247882 O\n0.739512 0.950904 0.747882 O\n0.235912 0.035822 0.356362 O\n0.337651 0.015130 0.008285 O\n0.618129 0.689200 0.806448 O\n0.653880 0.678707 0.249872 O\n0.363408 0.012649 0.691828 O\n0.699762 0.759712 0.473825 O\n0.466403 0.257848 0.628471 O\n0.649241 0.636592 0.358494 O\n0.831680 0.925066 0.141368 O\n0.677479 0.662349 0.674952 O\n0.788607 0.739512 0.914548 O\n0.841700 0.871347 0.597338 O\n0.428417 0.119308 0.908623 O\n0.474295 0.133082 0.468074 O\n0.542165 0.277106 0.073382 O\n0.593046 0.420223 0.444264 O\n0.799910 0.764088 0.023028 O\n0.632068 0.492314 0.970245 O\n0.658787 0.525705 0.134741 O\n0.690891 0.571583 0.575289 O\n0.507686 0.139754 0.303579 O\n0.579777 0.172823 0.777598 O\n0.588272 0.258941 0.180578 O\n0.791445 0.533597 0.295138 O\n0.670669 0.411728 0.847245 O\n0.734941 0.457835 0.740049 O\n0.741059 0.329331 0.513912 O\n0.906614 0.831680 0.308035 O\n0.970353 0.841700 0.764004 O\n0.940050 0.699762 0.640492 O\n0.975172 0.653880 0.416538 O\n0.722894 0.265059 0.406716 O\n0.928929 0.618129 0.973115 O\n0.827177 0.406954 0.110931 O\n0.742152 0.208555 0.961805 O\n0.860246 0.367932 0.636912 O\n0.689200 0.071071 0.639782 O\n0.678707 0.024828 0.083205 O\n0.880692 0.309109 0.241956 O\n0.866918 0.341213 0.801407 O\n0.759712 0.059950 0.307159 O\n0.987351 0.350759 0.025161 O\n0.964178 0.200090 0.689695 O\n0.871347 0.029647 0.430671 O\n0.984870 0.322521 0.341619 O\n0.925066 0.093386 0.974701 O\n0.950904 0.211393 0.581215 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.410232027797201,
"density_atomic": 0.08937659441800103,
"volume": 1879.6867467817021,
"volume_molar": 6.737939389182077,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1207.0996610999998,
"energy_per_atom": -7.185117030357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.8356611,
"band_gap": 1.756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0007852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.805000Z",
"spacegroup": 169
},
{
"id": "mp-699658",
"created_at": "2022-09-04T14:44:28.147636Z",
"structure_string": "Na32 V8 S24 O104\n1.0\n16.184127 0.000000 0.000000\n0.000000 8.747410 0.000000\n0.000000 0.000177 15.679760\nNa V S O\n32 8 24 104\ndirect\n0.087155 0.352822 0.245186 Na\n0.280545 0.316185 0.467907 Na\n0.217283 0.677613 0.811439 Na\n0.716372 0.813899 0.819845 Na\n0.921173 0.211748 0.728143 Na\n0.578827 0.211748 0.228143 Na\n0.951860 0.306242 0.990210 Na\n0.717283 0.322387 0.688561 Na\n0.570108 0.835071 0.008771 Na\n0.078827 0.788252 0.271857 Na\n0.216372 0.186101 0.680155 Na\n0.587155 0.647178 0.254814 Na\n0.783628 0.813899 0.319845 Na\n0.912845 0.647178 0.754814 Na\n0.721046 0.146938 0.969658 Na\n0.421173 0.788252 0.771857 Na\n0.070108 0.164929 0.491229 Na\n0.283628 0.186101 0.180155 Na\n0.451860 0.693758 0.509790 Na\n0.719455 0.683815 0.532093 Na\n0.548140 0.306242 0.490210 Na\n0.780545 0.683815 0.032093 Na\n0.429892 0.164929 0.991229 Na\n0.929892 0.835071 0.508771 Na\n0.412845 0.352822 0.745186 Na\n0.278954 0.853062 0.030342 Na\n0.048140 0.693758 0.009790 Na\n0.778954 0.146938 0.469658 Na\n0.282717 0.677613 0.311439 Na\n0.221046 0.853062 0.530342 Na\n0.219455 0.316185 0.967907 Na\n0.782717 0.322387 0.188561 Na\n0.078854 0.027025 0.868940 V\n0.574480 0.473064 0.860846 V\n0.921146 0.972975 0.131060 V\n0.578854 0.972975 0.631060 V\n0.421146 0.027025 0.368940 V\n0.425520 0.526936 0.139154 V\n0.925520 0.473064 0.360846 V\n0.074480 0.526936 0.639154 V\n0.547117 0.062035 0.840061 S\n0.601451 0.908153 0.425399 S\n0.221098 0.054577 0.340914 S\n0.721098 0.945423 0.159086 S\n0.279027 0.561384 0.634594 S\n0.779027 0.438616 0.865406 S\n0.952883 0.062035 0.340061 S\n0.424432 0.427225 0.339101 S\n0.220973 0.561384 0.134594 S\n0.398549 0.091847 0.574601 S\n0.898549 0.908153 0.925399 S\n0.612580 0.460345 0.061403 S\n0.778902 0.945423 0.659086 S\n0.047117 0.937965 0.659939 S\n0.452883 0.937965 0.159939 S\n0.575568 0.572775 0.660899 S\n0.101451 0.091847 0.074601 S\n0.075568 0.427225 0.839101 S\n0.924432 0.572775 0.160899 S\n0.720973 0.438616 0.365406 S\n0.112580 0.539655 0.438597 S\n0.278902 0.054577 0.840914 S\n0.887420 0.460345 0.561403 S\n0.387420 0.539655 0.938597 S\n0.724576 0.601379 0.388935 O\n0.327603 0.583237 0.714142 O\n0.102311 0.138252 0.979881 O\n0.326101 0.170010 0.794124 O\n0.957367 0.729377 0.179889 O\n0.527064 0.229160 0.844317 O\n0.827603 0.416763 0.785858 O\n0.603597 0.651462 0.870218 O\n0.567390 0.399086 0.983810 O\n0.957207 0.042283 0.914362 O\n0.397689 0.138252 0.479881 O\n0.457367 0.270623 0.320111 O\n0.969689 0.008722 0.250024 O\n0.294043 0.899773 0.807591 O\n0.570144 0.775653 0.379692 O\n0.449508 0.533795 0.865762 O\n0.687540 0.345074 0.435860 O\n0.826101 0.829990 0.705876 O\n0.866411 0.032395 0.364998 O\n0.677252 0.350768 0.084135 O\n0.133589 0.967605 0.635002 O\n0.812110 0.904858 0.177583 O\n0.315112 0.042661 0.597450 O\n0.489589 0.976526 0.896306 O\n0.187540 0.654926 0.064140 O\n0.705957 0.100227 0.192409 O\n0.207008 0.063356 0.434509 O\n0.469689 0.991278 0.249976 O\n0.070144 0.224347 0.120308 O\n0.010411 0.976526 0.396306 O\n0.972936 0.229160 0.344317 O\n0.177252 0.649232 0.415865 O\n0.450521 0.533136 0.266730 O\n0.833536 0.570908 0.156262 O\n0.037166 0.484770 0.917716 O\n0.429856 0.224347 0.620308 O\n0.822748 0.350768 0.584135 O\n0.356578 0.385268 0.953880 O\n0.472936 0.770840 0.155683 O\n0.184888 0.042661 0.097450 O\n0.042793 0.957717 0.085638 O\n0.030311 0.991278 0.749976 O\n0.312460 0.654926 0.564140 O\n0.510411 0.023474 0.103694 O\n0.396403 0.348538 0.129782 O\n0.049479 0.533136 0.766730 O\n0.166464 0.429092 0.843738 O\n0.607481 0.146777 0.604147 O\n0.275424 0.398621 0.611065 O\n0.107481 0.853223 0.895853 O\n0.892519 0.146777 0.104147 O\n0.542633 0.729377 0.679889 O\n0.312110 0.095142 0.322417 O\n0.815112 0.957339 0.902550 O\n0.549479 0.466864 0.733270 O\n0.775424 0.601379 0.888935 O\n0.792992 0.936644 0.565491 O\n0.812460 0.345074 0.935860 O\n0.224576 0.398621 0.111065 O\n0.292992 0.063356 0.934509 O\n0.896403 0.651462 0.370218 O\n0.067390 0.600914 0.516190 O\n0.897689 0.861748 0.020119 O\n0.432610 0.600914 0.016190 O\n0.643422 0.614732 0.046120 O\n0.949508 0.466205 0.634238 O\n0.809214 0.380186 0.345588 O\n0.989589 0.023474 0.603694 O\n0.333536 0.429092 0.343738 O\n0.322748 0.649232 0.915865 O\n0.462834 0.484770 0.417716 O\n0.856578 0.614732 0.546120 O\n0.684888 0.957339 0.402550 O\n0.143422 0.385268 0.453880 O\n0.027064 0.770840 0.655683 O\n0.366411 0.967605 0.135002 O\n0.542793 0.042283 0.414362 O\n0.673899 0.829990 0.205876 O\n0.457207 0.957717 0.585638 O\n0.205957 0.899773 0.307591 O\n0.050492 0.533795 0.365762 O\n0.633589 0.032395 0.864998 O\n0.794043 0.100227 0.692409 O\n0.309214 0.619814 0.154412 O\n0.190786 0.619814 0.654412 O\n0.950521 0.466864 0.233270 O\n0.929856 0.775653 0.879692 O\n0.042633 0.270623 0.820111 O\n0.537166 0.515230 0.582284 O\n0.666464 0.570908 0.656262 O\n0.962834 0.515230 0.082284 O\n0.707008 0.936644 0.065491 O\n0.672397 0.416763 0.285858 O\n0.602311 0.861748 0.520119 O\n0.173899 0.170010 0.294124 O\n0.932610 0.399086 0.483810 O\n0.550492 0.466205 0.134238 O\n0.690786 0.380186 0.845588 O\n0.530311 0.008722 0.750024 O\n0.392519 0.853223 0.395853 O\n0.687890 0.904858 0.677583 O\n0.187890 0.095142 0.822417 O\n0.172397 0.583237 0.214142 O\n0.103597 0.348538 0.629782 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"V",
"S",
"O"
],
"chemical_system": "Na-O-S-V",
"density": 2.675615540974507,
"density_atomic": 0.07568348297326556,
"volume": 2219.770990974931,
"volume_molar": 7.95700795393793,
"formula_full": "Na32 V8 S24 O104",
"formula_reduced": "Na4VS3O13",
"formula_anonymous": "AB3C4D13",
"energy": -1095.51913121,
"energy_per_atom": -6.520947209583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.47113121,
"band_gap": 2.6285,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.3239369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.277000Z",
"spacegroup": 14
},
{
"id": "mp-706715",
"created_at": "2022-09-04T14:47:34.470534Z",
"structure_string": "Na20 P20 H72 O56\n1.0\n13.715756 0.000000 0.000000\n0.000000 11.212698 0.000000\n0.000000 8.055764 12.655101\nNa P H O\n20 20 72 56\ndirect\n0.239858 0.737454 0.497318 Na\n0.260142 0.737454 0.997318 Na\n0.760142 0.262546 0.502682 Na\n0.739858 0.262546 0.002682 Na\n0.430784 0.764336 0.355492 Na\n0.069216 0.764336 0.855492 Na\n0.569216 0.235664 0.644508 Na\n0.930784 0.235664 0.144508 Na\n0.936712 0.271460 0.357235 Na\n0.563288 0.271460 0.857235 Na\n0.063288 0.728540 0.642765 Na\n0.436712 0.728540 0.142765 Na\n0.174469 0.019401 0.542771 Na\n0.325531 0.019401 0.042771 Na\n0.825531 0.980599 0.457229 Na\n0.674469 0.980599 0.957229 Na\n0.676994 0.531441 0.541415 Na\n0.823006 0.531441 0.041415 Na\n0.323006 0.468559 0.458585 Na\n0.176994 0.468559 0.958585 Na\n0.297056 0.743056 0.747122 P\n0.202944 0.743056 0.247122 P\n0.702944 0.256944 0.252878 P\n0.797056 0.256944 0.752878 P\n0.390859 0.015037 0.419595 P\n0.109141 0.015037 0.919595 P\n0.609141 0.984963 0.580405 P\n0.890859 0.984963 0.080405 P\n0.898877 0.579354 0.381311 P\n0.601123 0.579354 0.881311 P\n0.101123 0.420646 0.618689 P\n0.398877 0.420646 0.118689 P\n0.444595 0.529050 0.638644 P\n0.055405 0.529050 0.138644 P\n0.555405 0.470950 0.361356 P\n0.944595 0.470950 0.861356 P\n0.950821 0.027128 0.642158 P\n0.549179 0.027128 0.142158 P\n0.049179 0.972872 0.357842 P\n0.450821 0.972872 0.857842 P\n0.362168 0.857089 0.718822 H\n0.137832 0.857089 0.218822 H\n0.637832 0.142911 0.281178 H\n0.862168 0.142911 0.781178 H\n0.863146 0.369502 0.725769 H\n0.636854 0.369502 0.225769 H\n0.136854 0.630498 0.274231 H\n0.363146 0.630498 0.774231 H\n0.472098 0.091849 0.354699 H\n0.027902 0.091849 0.854699 H\n0.527902 0.908151 0.645301 H\n0.972098 0.908151 0.145301 H\n0.911756 0.697726 0.276358 H\n0.588244 0.697726 0.776358 H\n0.088244 0.302274 0.723642 H\n0.411756 0.302274 0.223642 H\n0.435664 0.907631 0.514890 H\n0.064336 0.907631 0.014890 H\n0.564336 0.092369 0.485110 H\n0.935664 0.092369 0.985110 H\n0.996109 0.553084 0.419972 H\n0.503891 0.553084 0.919972 H\n0.003891 0.446916 0.580028 H\n0.496109 0.446916 0.080028 H\n0.376977 0.462034 0.723903 H\n0.123023 0.462034 0.223903 H\n0.623023 0.537966 0.276097 H\n0.876977 0.537966 0.776097 H\n0.881952 0.966674 0.726122 H\n0.618048 0.966674 0.226122 H\n0.118048 0.033326 0.273878 H\n0.381952 0.033326 0.773878 H\n0.480660 0.644307 0.644396 H\n0.019340 0.644307 0.144396 H\n0.519340 0.355693 0.355604 H\n0.980660 0.355693 0.855604 H\n0.995701 0.137063 0.649377 H\n0.504299 0.137063 0.149377 H\n0.004299 0.862937 0.350623 H\n0.495701 0.862937 0.850623 H\n0.601378 0.815220 0.479960 H\n0.898622 0.815220 0.979960 H\n0.398622 0.184780 0.520040 H\n0.101378 0.184780 0.020040 H\n0.103215 0.302868 0.479898 H\n0.396785 0.302868 0.979898 H\n0.896785 0.697132 0.520102 H\n0.603215 0.697132 0.020102 H\n0.646828 0.829016 0.382300 H\n0.853172 0.829016 0.882300 H\n0.353172 0.170984 0.617700 H\n0.146828 0.170984 0.117700 H\n0.147805 0.318925 0.380652 H\n0.352195 0.318925 0.880652 H\n0.852195 0.681075 0.619348 H\n0.647805 0.681075 0.119348 H\n0.205547 0.038924 0.735300 H\n0.294453 0.038924 0.235300 H\n0.794453 0.961076 0.264700 H\n0.705547 0.961076 0.764700 H\n0.691233 0.545904 0.731180 H\n0.808767 0.545904 0.231180 H\n0.308767 0.454096 0.268820 H\n0.191233 0.454096 0.768820 H\n0.196270 0.190854 0.630988 H\n0.303730 0.190854 0.130988 H\n0.803730 0.809146 0.369012 H\n0.696270 0.809146 0.869012 H\n0.692502 0.703973 0.633116 H\n0.807498 0.703973 0.133116 H\n0.307498 0.296027 0.366884 H\n0.192502 0.296027 0.866884 H\n0.239940 0.778144 0.648894 O\n0.260060 0.778144 0.148894 O\n0.760060 0.221856 0.351106 O\n0.739940 0.221856 0.851106 O\n0.741754 0.293210 0.653481 O\n0.758246 0.293210 0.153481 O\n0.258246 0.706790 0.346519 O\n0.241754 0.706790 0.846519 O\n0.339057 0.942611 0.371589 O\n0.160943 0.942611 0.871589 O\n0.660943 0.057389 0.628411 O\n0.839057 0.057389 0.128411 O\n0.863860 0.454679 0.375761 O\n0.636140 0.454679 0.875761 O\n0.136140 0.545321 0.624239 O\n0.363860 0.545321 0.124239 O\n0.333934 0.112138 0.443152 O\n0.166066 0.112138 0.943152 O\n0.666066 0.887862 0.556848 O\n0.833934 0.887862 0.056848 O\n0.838977 0.627383 0.442205 O\n0.661023 0.627383 0.942205 O\n0.161023 0.372617 0.557795 O\n0.338977 0.372617 0.057795 O\n0.386217 0.589938 0.537002 O\n0.113783 0.589938 0.037002 O\n0.613783 0.410062 0.462998 O\n0.886217 0.410062 0.962998 O\n0.893667 0.095842 0.539446 O\n0.606333 0.095842 0.039446 O\n0.106333 0.904158 0.460554 O\n0.393667 0.904158 0.960554 O\n0.529055 0.428668 0.662045 O\n0.970945 0.428668 0.162045 O\n0.470945 0.571332 0.337955 O\n0.029055 0.571332 0.837955 O\n0.028660 0.917161 0.666299 O\n0.471340 0.917161 0.166299 O\n0.971340 0.082839 0.333701 O\n0.528660 0.082839 0.833701 O\n0.592204 0.780589 0.432267 O\n0.907796 0.780589 0.932267 O\n0.407796 0.219411 0.567733 O\n0.092204 0.219411 0.067733 O\n0.095863 0.266569 0.433179 O\n0.404137 0.266569 0.933179 O\n0.904137 0.733431 0.566821 O\n0.595863 0.733431 0.066821 O\n0.226257 0.096380 0.660140 O\n0.273743 0.096380 0.160140 O\n0.773743 0.903620 0.339860 O\n0.726257 0.903620 0.839860 O\n0.718472 0.608133 0.659467 O\n0.781528 0.608133 0.159467 O\n0.281528 0.391867 0.340533 O\n0.218472 0.391867 0.840533 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.7472014890269385,
"density_atomic": 0.08632046883486874,
"volume": 1946.2359538545184,
"volume_molar": 6.976492182312365,
"formula_full": "Na20 P20 H72 O56",
"formula_reduced": "Na5P5(H9O7)2",
"formula_anonymous": "A5B5C14D18",
"energy": -901.38337223,
"energy_per_atom": -5.365377215654762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.91137223,
"band_gap": 4.9217,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.165000Z",
"spacegroup": 14
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.84548325,
"band_gap": 3.1409,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 120.0001908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-758918",
"created_at": "2022-09-04T14:40:43.519673Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.976581 -8.619691 0.000000\n4.976581 8.619691 0.000000\n0.000000 0.000000 22.812923\nLi Cu P O\n24 24 24 96\ndirect\n0.024109 0.940721 0.418012 Li\n0.062424 0.553872 0.917012 Li\n0.060977 0.510238 0.253395 Li\n0.019380 0.484286 0.587822 Li\n0.464906 0.980620 0.921156 Li\n0.449261 0.939023 0.586728 Li\n0.059279 0.083387 0.084679 Li\n0.491448 0.937576 0.250346 Li\n0.083387 0.024109 0.251345 Li\n0.446128 0.508552 0.583679 Li\n0.489762 0.550739 0.920062 Li\n0.515714 0.535094 0.254489 Li\n0.484286 0.464906 0.754489 Li\n0.510238 0.449261 0.420062 Li\n0.553872 0.491448 0.083679 Li\n0.916613 0.975891 0.751345 Li\n0.508552 0.062424 0.750346 Li\n0.940721 0.916613 0.584679 Li\n0.550739 0.060977 0.086728 Li\n0.535094 0.019380 0.421156 Li\n0.980620 0.515714 0.087822 Li\n0.939023 0.489762 0.753395 Li\n0.937576 0.446128 0.417012 Li\n0.975891 0.059279 0.918012 Li\n0.144556 0.832309 0.684013 Cu\n0.192969 0.891853 0.009714 Cu\n0.181193 0.783569 0.378880 Cu\n0.108147 0.301115 0.676381 Cu\n0.327693 0.675348 0.815341 Cu\n0.324652 0.652345 0.482008 Cu\n0.347655 0.672307 0.148675 Cu\n0.167691 0.312247 0.350680 Cu\n0.216431 0.397623 0.045547 Cu\n0.602377 0.818807 0.712214 Cu\n0.301115 0.192969 0.843048 Cu\n0.312247 0.144556 0.517347 Cu\n0.687753 0.855444 0.017347 Cu\n0.698885 0.807031 0.343048 Cu\n0.397623 0.181193 0.212214 Cu\n0.783569 0.602377 0.545547 Cu\n0.832309 0.687753 0.850680 Cu\n0.652345 0.327693 0.648675 Cu\n0.675348 0.347655 0.982008 Cu\n0.672307 0.324652 0.315341 Cu\n0.891853 0.698885 0.176381 Cu\n0.818807 0.216431 0.878880 Cu\n0.807031 0.108147 0.509714 Cu\n0.855444 0.167691 0.184013 Cu\n0.176854 0.853197 0.814764 P\n0.127887 0.778934 0.507981 P\n0.225959 0.887737 0.145658 P\n0.112263 0.338222 0.812324 P\n0.328197 0.688471 0.008162 P\n0.146803 0.323657 0.481431 P\n0.311529 0.639726 0.674828 P\n0.360274 0.671803 0.341495 P\n0.221066 0.348953 0.174648 P\n0.651047 0.872113 0.841315 P\n0.338222 0.225959 0.978991 P\n0.323657 0.176854 0.648097 P\n0.676343 0.823146 0.148097 P\n0.661778 0.774041 0.478991 P\n0.348953 0.127887 0.341315 P\n0.778934 0.651047 0.674648 P\n0.639726 0.328197 0.841495 P\n0.688471 0.360274 0.174828 P\n0.853197 0.676343 0.981431 P\n0.671803 0.311529 0.508162 P\n0.887737 0.661778 0.312324 P\n0.774041 0.112263 0.645658 P\n0.872113 0.221066 0.007981 P\n0.823146 0.146803 0.314764 P\n0.014658 0.713399 0.800702 O\n0.152131 0.977057 0.846211 O\n0.017142 0.688022 0.559044 O\n0.131007 0.935590 0.495825 O\n0.197254 0.996679 0.186284 O\n0.075700 0.729672 0.134777 O\n0.067391 0.672913 0.452591 O\n0.268477 0.912718 0.755743 O\n0.287619 0.970165 0.086188 O\n0.154340 0.634014 0.681608 O\n0.208659 0.714381 0.974380 O\n0.277993 0.815780 0.856627 O\n0.211382 0.651727 0.312851 O\n0.293526 0.813583 0.523616 O\n0.029835 0.317454 0.752855 O\n0.353880 0.863147 0.174377 O\n0.136853 0.490733 0.841043 O\n0.003321 0.200574 0.852950 O\n0.087282 0.355759 0.422409 O\n0.022943 0.175073 0.512878 O\n0.250179 0.612225 0.069660 O\n0.064410 0.195417 0.162492 O\n0.184220 0.462213 0.523293 O\n0.186417 0.479943 0.190282 O\n0.362046 0.749821 0.402993 O\n0.285619 0.494277 0.641047 O\n0.387775 0.637954 0.736327 O\n0.348273 0.559654 0.979518 O\n0.440346 0.788618 0.646185 O\n0.479674 0.845660 0.014942 O\n0.365986 0.520326 0.348275 O\n0.175073 0.152131 0.679544 O\n0.200574 0.197254 0.019617 O\n0.270328 0.346028 0.801444 O\n0.327087 0.394478 0.119258 O\n0.505723 0.791341 0.307714 O\n0.195417 0.131007 0.329158 O\n0.286601 0.301259 0.467369 O\n0.311978 0.329120 0.225711 O\n0.520057 0.706474 0.856949 O\n0.605522 0.932609 0.785925 O\n0.537787 0.722007 0.189960 O\n0.317454 0.287619 0.919522 O\n0.670880 0.982858 0.892377 O\n0.509267 0.646120 0.507710 O\n0.355759 0.268477 0.589076 O\n0.653972 0.924300 0.468110 O\n0.698741 0.985342 0.134035 O\n0.301259 0.014658 0.634035 O\n0.346028 0.075700 0.968110 O\n0.644241 0.731523 0.089076 O\n0.490733 0.353880 0.007710 O\n0.329120 0.017142 0.392377 O\n0.682546 0.712381 0.419522 O\n0.462213 0.277993 0.689960 O\n0.394478 0.067391 0.285925 O\n0.479943 0.293526 0.356949 O\n0.688022 0.670880 0.725711 O\n0.713399 0.698741 0.967369 O\n0.804583 0.868993 0.829158 O\n0.494277 0.208659 0.807714 O\n0.672913 0.605522 0.619258 O\n0.729672 0.653972 0.301444 O\n0.799426 0.802746 0.519617 O\n0.824927 0.847869 0.179544 O\n0.634014 0.479674 0.848275 O\n0.520326 0.154340 0.514942 O\n0.559654 0.211382 0.146185 O\n0.651727 0.440346 0.479518 O\n0.612225 0.362046 0.236327 O\n0.714381 0.505723 0.141047 O\n0.637954 0.250179 0.902993 O\n0.813583 0.520057 0.690282 O\n0.815780 0.537787 0.023293 O\n0.935590 0.804583 0.662492 O\n0.749821 0.387775 0.569660 O\n0.977057 0.824927 0.012878 O\n0.912718 0.644241 0.922409 O\n0.996679 0.799426 0.352950 O\n0.863147 0.509267 0.341043 O\n0.646120 0.136853 0.674377 O\n0.970165 0.682546 0.252855 O\n0.706474 0.186417 0.023616 O\n0.788618 0.348273 0.812851 O\n0.722007 0.184220 0.356627 O\n0.791341 0.285619 0.474380 O\n0.845660 0.365986 0.181608 O\n0.712381 0.029835 0.586188 O\n0.731523 0.087282 0.255743 O\n0.932609 0.327087 0.952591 O\n0.924300 0.270328 0.634777 O\n0.802746 0.003321 0.686284 O\n0.868993 0.064410 0.995825 O\n0.982858 0.311978 0.059044 O\n0.847869 0.022943 0.346211 O\n0.985342 0.286601 0.300702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
"energy_per_atom": -6.587925973928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.81956362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.3982511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
},
{
"id": "mp-648774",
"created_at": "2022-09-04T14:43:59.295682Z",
"structure_string": "Zr48 Cl120\n1.0\n17.792129 0.000000 -6.290468\n-8.896065 15.408436 -6.290468\n0.000000 0.000000 18.871403\nZr Cl\n48 120\ndirect\n0.972677 0.953140 0.855472 Zr\n0.882794 0.027323 0.480463 Zr\n0.097669 0.453140 0.480463 Zr\n0.402331 0.019537 0.046860 Zr\n0.355472 0.453140 0.472677 Zr\n0.472677 0.355472 0.453140 Zr\n0.855472 0.382794 0.902331 Zr\n0.617206 0.019537 0.472677 Zr\n0.046860 0.402331 0.019537 Zr\n0.027323 0.046860 0.144528 Zr\n0.644528 0.597669 0.117206 Zr\n0.953140 0.855472 0.972677 Zr\n0.144528 0.617206 0.097669 Zr\n0.546860 0.527323 0.644528 Zr\n0.644528 0.546860 0.527323 Zr\n0.355472 0.402331 0.882794 Zr\n0.480463 0.882794 0.027323 Zr\n0.019537 0.046860 0.402331 Zr\n0.882794 0.355472 0.402331 Zr\n0.617206 0.097669 0.144528 Zr\n0.519537 0.117206 0.972677 Zr\n0.453140 0.480463 0.097669 Zr\n0.453140 0.472677 0.355472 Zr\n0.980463 0.527323 0.382794 Zr\n0.972677 0.519537 0.117206 Zr\n0.980463 0.953140 0.597669 Zr\n0.019537 0.472677 0.617206 Zr\n0.902331 0.546860 0.519537 Zr\n0.402331 0.882794 0.355472 Zr\n0.597669 0.117206 0.644528 Zr\n0.117206 0.644528 0.597669 Zr\n0.046860 0.144528 0.027323 Zr\n0.472677 0.617206 0.019537 Zr\n0.597669 0.980463 0.953140 Zr\n0.855472 0.972677 0.953140 Zr\n0.902331 0.855472 0.382794 Zr\n0.953140 0.597669 0.980463 Zr\n0.527323 0.382794 0.980463 Zr\n0.527323 0.644528 0.546860 Zr\n0.097669 0.144528 0.617206 Zr\n0.382794 0.980463 0.527323 Zr\n0.117206 0.972677 0.519537 Zr\n0.519537 0.902331 0.546860 Zr\n0.382794 0.902331 0.855472 Zr\n0.546860 0.519537 0.902331 Zr\n0.144528 0.027323 0.046860 Zr\n0.480463 0.097669 0.453140 Zr\n0.027323 0.480463 0.882794 Zr\n0.316285 0.521422 0.895203 Cl\n0.641409 0.230616 0.127460 Cl\n0.269384 0.858591 0.372540 Cl\n0.478578 0.873781 0.794863 Cl\n0.896844 0.127460 0.986051 Cl\n0.641409 0.910793 0.513949 Cl\n0.141409 0.627460 0.730616 Cl\n0.513949 0.372540 0.603156 Cl\n0.107061 0.303530 0.053530 Cl\n0.626219 0.104797 0.921082 Cl\n0.858591 0.372540 0.269384 Cl\n0.316285 0.294863 0.421082 Cl\n0.946470 0.892939 0.696470 Cl\n0.794863 0.478578 0.873781 Cl\n0.750000 0.196470 0.303530 Cl\n0.627460 0.396844 0.486051 Cl\n0.392939 0.446470 0.196470 Cl\n0.705137 0.578918 0.683715 Cl\n0.730616 0.089207 0.103156 Cl\n0.986051 0.896844 0.127460 Cl\n0.872540 0.358591 0.769384 Cl\n0.896844 0.269384 0.910793 Cl\n0.372540 0.269384 0.858591 Cl\n0.873781 0.794863 0.478578 Cl\n0.410793 0.141409 0.013949 Cl\n0.794863 0.816285 0.921082 Cl\n0.078918 0.373781 0.895203 Cl\n0.230616 0.127460 0.641409 Cl\n0.683715 0.705137 0.578918 Cl\n0.421082 0.316285 0.294863 Cl\n0.053530 0.446470 0.750000 Cl\n0.750000 0.053530 0.446470 Cl\n0.604797 0.978578 0.183715 Cl\n0.513949 0.641409 0.910793 Cl\n0.446470 0.196470 0.392939 Cl\n0.126219 0.205137 0.521422 Cl\n0.196470 0.303530 0.750000 Cl\n0.196470 0.392939 0.446470 Cl\n0.696470 0.946470 0.892939 Cl\n0.126219 0.421082 0.604797 Cl\n0.910793 0.896844 0.269384 Cl\n0.013949 0.103156 0.872540 Cl\n0.892939 0.696470 0.946470 Cl\n0.478578 0.104797 0.683715 Cl\n0.078918 0.205137 0.183715 Cl\n0.895203 0.078918 0.373781 Cl\n0.396844 0.486051 0.627460 Cl\n0.578918 0.683715 0.705137 Cl\n0.230616 0.603156 0.589207 Cl\n0.021422 0.816285 0.395203 Cl\n0.553530 0.250000 0.946470 Cl\n0.816285 0.395203 0.021422 Cl\n0.358591 0.769384 0.872540 Cl\n0.921082 0.626219 0.104797 Cl\n0.604797 0.126219 0.421082 Cl\n0.103156 0.872540 0.013949 Cl\n0.486051 0.627460 0.396844 Cl\n0.603156 0.513949 0.372540 Cl\n0.803530 0.696470 0.250000 Cl\n0.294863 0.421082 0.316285 Cl\n0.603156 0.589207 0.230616 Cl\n0.373781 0.895203 0.078918 Cl\n0.358591 0.089207 0.486051 Cl\n0.705137 0.626219 0.021422 Cl\n0.521422 0.895203 0.316285 Cl\n0.021422 0.705137 0.626219 Cl\n0.294863 0.373781 0.978578 Cl\n0.373781 0.978578 0.294863 Cl\n0.858591 0.986051 0.589207 Cl\n0.013949 0.410793 0.141409 Cl\n0.589207 0.230616 0.603156 Cl\n0.816285 0.921082 0.794863 Cl\n0.205137 0.521422 0.126219 Cl\n0.104797 0.683715 0.478578 Cl\n0.303530 0.750000 0.196470 Cl\n0.589207 0.858591 0.986051 Cl\n0.769384 0.396844 0.410793 Cl\n0.089207 0.103156 0.730616 Cl\n0.910793 0.513949 0.641409 Cl\n0.627460 0.730616 0.141409 Cl\n0.921082 0.794863 0.816285 Cl\n0.696470 0.250000 0.803530 Cl\n0.183715 0.078918 0.205137 Cl\n0.978578 0.183715 0.604797 Cl\n0.250000 0.803530 0.696470 Cl\n0.127460 0.986051 0.896844 Cl\n0.873781 0.578918 0.395203 Cl\n0.183715 0.604797 0.978578 Cl\n0.089207 0.486051 0.358591 Cl\n0.803530 0.607061 0.553530 Cl\n0.978578 0.294863 0.373781 Cl\n0.986051 0.589207 0.858591 Cl\n0.521422 0.126219 0.205137 Cl\n0.127460 0.641409 0.230616 Cl\n0.578918 0.395203 0.873781 Cl\n0.553530 0.803530 0.607061 Cl\n0.104797 0.921082 0.626219 Cl\n0.895203 0.316285 0.521422 Cl\n0.446470 0.750000 0.053530 Cl\n0.205137 0.183715 0.078918 Cl\n0.626219 0.021422 0.705137 Cl\n0.269384 0.910793 0.896844 Cl\n0.141409 0.013949 0.410793 Cl\n0.872540 0.013949 0.103156 Cl\n0.395203 0.873781 0.578918 Cl\n0.421082 0.604797 0.126219 Cl\n0.053530 0.107061 0.303530 Cl\n0.486051 0.358591 0.089207 Cl\n0.769384 0.872540 0.358591 Cl\n0.103156 0.730616 0.089207 Cl\n0.730616 0.141409 0.627460 Cl\n0.395203 0.021422 0.816285 Cl\n0.372540 0.603156 0.513949 Cl\n0.683715 0.478578 0.104797 Cl\n0.607061 0.553530 0.803530 Cl\n0.410793 0.769384 0.396844 Cl\n0.946470 0.553530 0.250000 Cl\n0.303530 0.053530 0.107061 Cl\n0.250000 0.946470 0.553530 Cl\n0.396844 0.410793 0.769384 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 2.77093160352719,
"density_atomic": 0.032472716056906284,
"volume": 5173.574015354648,
"volume_molar": 18.54523270996672,
"formula_full": "Zr48 Cl120",
"formula_reduced": "Zr2Cl5",
"formula_anonymous": "A2B5",
"energy": -981.52890859,
"energy_per_atom": -5.842433979702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -907.8489085899998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9866708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
},
{
"id": "mp-683773",
"created_at": "2022-09-04T14:48:09.886645Z",
"structure_string": "Na24 Co24 P24 O96\n1.0\n5.131649 -8.888277 0.000000\n5.131649 8.888277 0.000000\n0.000000 0.000000 24.094264\nNa Co P O\n24 24 24 96\ndirect\n0.968169 0.962083 0.588645 Na\n0.505167 0.064208 0.747953 Na\n0.047322 0.514220 0.253777 Na\n0.533102 0.047322 0.087110 Na\n0.514220 0.466898 0.420443 Na\n0.510438 0.547437 0.254091 Na\n0.489562 0.452563 0.754091 Na\n0.485780 0.533102 0.920443 Na\n0.064208 0.559042 0.914619 Na\n0.962083 0.993914 0.755312 Na\n0.993914 0.031831 0.921978 Na\n0.440958 0.505167 0.581286 Na\n0.559042 0.494833 0.081286 Na\n0.031831 0.037917 0.088645 Na\n0.935792 0.440958 0.414619 Na\n0.494833 0.935792 0.247953 Na\n0.466898 0.952678 0.587110 Na\n0.452563 0.963001 0.920757 Na\n0.006086 0.968169 0.421978 Na\n0.952678 0.485780 0.753777 Na\n0.547437 0.036999 0.420757 Na\n0.963001 0.510438 0.087424 Na\n0.037917 0.006086 0.255312 Na\n0.036999 0.489562 0.587424 Na\n0.148456 0.833911 0.682570 Co\n0.882827 0.699033 0.179161 Co\n0.657093 0.328641 0.650327 Co\n0.380886 0.172773 0.208763 Co\n0.328641 0.671548 0.816994 Co\n0.685455 0.851544 0.015903 Co\n0.166089 0.314545 0.349237 Co\n0.699033 0.816206 0.345828 Co\n0.619114 0.827227 0.708763 Co\n0.208113 0.380886 0.042096 Co\n0.791887 0.619114 0.542096 Co\n0.816206 0.117173 0.512494 Co\n0.183794 0.882827 0.012494 Co\n0.833911 0.685455 0.849237 Co\n0.671548 0.342907 0.983660 Co\n0.342907 0.671359 0.150327 Co\n0.314545 0.148456 0.515903 Co\n0.172773 0.791887 0.375429 Co\n0.328452 0.657093 0.483660 Co\n0.300967 0.183794 0.845828 Co\n0.827227 0.208113 0.875429 Co\n0.851544 0.166089 0.182570 Co\n0.671359 0.328452 0.316994 Co\n0.117173 0.300967 0.679161 Co\n0.348537 0.131880 0.339788 P\n0.836681 0.147287 0.312762 P\n0.310606 0.163319 0.646096 P\n0.211590 0.881699 0.144015 P\n0.881699 0.670108 0.310682 P\n0.868120 0.216657 0.006455 P\n0.147287 0.310606 0.479429 P\n0.163319 0.852713 0.812762 P\n0.359931 0.672799 0.347826 P\n0.783343 0.651463 0.673122 P\n0.689394 0.836681 0.146096 P\n0.672799 0.312868 0.514493 P\n0.216657 0.348537 0.173122 P\n0.687132 0.359931 0.181160 P\n0.651463 0.868120 0.839788 P\n0.640069 0.327201 0.847826 P\n0.131880 0.783343 0.506455 P\n0.327201 0.687132 0.014493 P\n0.788410 0.118301 0.644015 P\n0.852713 0.689394 0.979429 P\n0.329892 0.211590 0.977349 P\n0.670108 0.788410 0.477349 P\n0.312868 0.640069 0.681160 P\n0.118301 0.329892 0.810682 P\n0.216280 0.720440 0.981964 O\n0.677665 0.990270 0.883538 O\n0.138908 0.971784 0.843909 O\n0.990270 0.312605 0.050204 O\n0.733053 0.673192 0.302832 O\n0.316146 0.270432 0.919486 O\n0.483353 0.833453 0.013053 O\n0.239031 0.917993 0.755775 O\n0.331196 0.550441 0.988417 O\n0.729568 0.045714 0.586153 O\n0.550441 0.219245 0.155084 O\n0.057912 0.206431 0.168301 O\n0.710687 0.704146 0.969314 O\n0.194589 0.188170 0.013379 O\n0.279560 0.495840 0.648630 O\n0.783720 0.279560 0.481964 O\n0.915719 0.299522 0.949430 O\n0.635172 0.371085 0.240858 O\n0.716764 0.204099 0.025204 O\n0.321039 0.239031 0.589108 O\n0.993458 0.289313 0.302647 O\n0.371085 0.735913 0.407525 O\n0.851481 0.057912 0.001634 O\n0.084281 0.700478 0.449430 O\n0.266947 0.326808 0.802832 O\n0.331958 0.852421 0.171732 O\n0.628915 0.264087 0.907525 O\n0.350100 0.516647 0.346387 O\n0.811830 0.006419 0.680046 O\n0.668042 0.147579 0.671732 O\n0.006419 0.194589 0.846713 O\n0.322335 0.009730 0.383538 O\n0.028216 0.167124 0.510576 O\n0.735913 0.364828 0.574192 O\n0.147579 0.479537 0.838398 O\n0.760969 0.082007 0.255775 O\n0.520463 0.668042 0.505065 O\n0.732133 0.186011 0.347323 O\n0.479537 0.331958 0.005065 O\n0.264087 0.635172 0.074192 O\n0.813989 0.546123 0.013990 O\n0.270432 0.954286 0.086153 O\n0.704146 0.993458 0.135980 O\n0.954286 0.683854 0.252819 O\n0.516647 0.166547 0.513053 O\n0.546123 0.732133 0.180656 O\n0.616198 0.915719 0.782764 O\n0.326808 0.059860 0.969499 O\n0.832876 0.861092 0.177242 O\n0.700478 0.616198 0.616097 O\n0.793569 0.851481 0.834967 O\n0.678961 0.760969 0.089108 O\n0.512666 0.716764 0.858537 O\n0.059860 0.733053 0.136166 O\n0.219245 0.668804 0.321751 O\n0.683854 0.729568 0.419486 O\n0.188170 0.993581 0.180046 O\n0.940140 0.266947 0.636166 O\n0.673192 0.940140 0.469499 O\n0.283236 0.795901 0.525204 O\n0.453877 0.267867 0.680656 O\n0.206431 0.148519 0.334967 O\n0.861092 0.028216 0.343909 O\n0.687395 0.677665 0.716871 O\n0.971784 0.832876 0.010576 O\n0.993581 0.805411 0.346713 O\n0.449559 0.780755 0.655084 O\n0.942088 0.793569 0.668301 O\n0.006542 0.710687 0.802647 O\n0.780755 0.331196 0.821751 O\n0.383802 0.084281 0.282764 O\n0.204099 0.487334 0.191871 O\n0.289313 0.295854 0.469314 O\n0.364828 0.628915 0.740858 O\n0.649900 0.483353 0.846387 O\n0.504160 0.783720 0.315297 O\n0.295854 0.006542 0.635980 O\n0.082007 0.321039 0.422441 O\n0.167124 0.138908 0.677242 O\n0.668804 0.449559 0.488417 O\n0.487334 0.283236 0.358537 O\n0.045714 0.316146 0.752819 O\n0.852421 0.520463 0.338398 O\n0.795901 0.512666 0.691871 O\n0.312605 0.322335 0.216871 O\n0.148519 0.942088 0.501634 O\n0.805411 0.811830 0.513379 O\n0.186011 0.453877 0.513990 O\n0.720440 0.504160 0.148630 O\n0.267867 0.813989 0.847323 O\n0.917993 0.678961 0.922441 O\n0.495840 0.216280 0.815297 O\n0.009730 0.687395 0.550204 O\n0.299522 0.383802 0.116097 O\n0.166547 0.649900 0.679720 O\n0.833453 0.350100 0.179720 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 3.2074216645051496,
"density_atomic": 0.07643479362643457,
"volume": 2197.9519016049007,
"volume_molar": 7.878795080460941,
"formula_full": "Na24 Co24 P24 O96",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1195.68886725,
"energy_per_atom": -7.1171956383928565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1090.42486725,
"band_gap": 2.9119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9984183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.170000Z",
"spacegroup": 170
},
{
"id": "mp-758064",
"created_at": "2022-09-04T14:41:19.827746Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.948811 -8.571592 0.000000\n4.948811 8.571592 0.000000\n0.000000 0.000000 23.910323\nLi Co P O\n24 24 24 96\ndirect\n0.023111 0.976067 0.695317 Li\n0.034127 0.587754 0.033739 Li\n0.051918 0.459515 0.193397 Li\n0.039569 0.477644 0.849663 Li\n0.407598 0.948082 0.860064 Li\n0.438075 0.960431 0.516329 Li\n0.023933 0.047044 0.028651 Li\n0.047044 0.023111 0.861984 Li\n0.553627 0.965873 0.700405 Li\n0.412246 0.446373 0.367072 Li\n0.522356 0.561925 0.182996 Li\n0.540485 0.592402 0.526731 Li\n0.459515 0.407598 0.026731 Li\n0.477644 0.438075 0.682996 Li\n0.587754 0.553627 0.867072 Li\n0.446373 0.034127 0.200405 Li\n0.952956 0.976889 0.361984 Li\n0.976067 0.952956 0.528651 Li\n0.561925 0.039569 0.016329 Li\n0.592402 0.051918 0.360064 Li\n0.960431 0.522356 0.349663 Li\n0.948082 0.540485 0.693397 Li\n0.965873 0.412246 0.533739 Li\n0.976889 0.023933 0.195317 Li\n0.101241 0.819967 0.269892 Co\n0.085659 0.764863 0.919824 Co\n0.124704 0.754631 0.593467 Co\n0.310590 0.667677 0.756653 Co\n0.332323 0.642912 0.089986 Co\n0.357088 0.689410 0.423319 Co\n0.180033 0.281274 0.603226 Co\n0.245369 0.370073 0.926801 Co\n0.235137 0.320795 0.253157 Co\n0.629927 0.875296 0.260134 Co\n0.679205 0.914341 0.586491 Co\n0.281274 0.101241 0.436559 Co\n0.718726 0.898759 0.936559 Co\n0.320795 0.085659 0.086491 Co\n0.370073 0.124704 0.760134 Co\n0.764863 0.679205 0.753157 Co\n0.754631 0.629927 0.426801 Co\n0.819967 0.718726 0.103226 Co\n0.642912 0.310590 0.923319 Co\n0.667677 0.357088 0.589986 Co\n0.689410 0.332323 0.256653 Co\n0.875296 0.245369 0.093467 Co\n0.914341 0.235137 0.419824 Co\n0.898759 0.180033 0.769892 Co\n0.092715 0.789960 0.790543 P\n0.082120 0.755454 0.466533 P\n0.132151 0.771823 0.139763 P\n0.285777 0.647315 0.295797 P\n0.361538 0.714223 0.962463 P\n0.352685 0.638462 0.629130 P\n0.228177 0.360327 0.473097 P\n0.210040 0.302755 0.123876 P\n0.244546 0.326666 0.799866 P\n0.639673 0.867849 0.806430 P\n0.673334 0.917880 0.133200 P\n0.697245 0.907285 0.457210 P\n0.302755 0.092715 0.957210 P\n0.326666 0.082120 0.633200 P\n0.360327 0.132151 0.306430 P\n0.755454 0.673334 0.299866 P\n0.789960 0.697245 0.623876 P\n0.771823 0.639673 0.973097 P\n0.647315 0.361538 0.129130 P\n0.638462 0.285777 0.462463 P\n0.714223 0.352685 0.795797 P\n0.867849 0.228177 0.639763 P\n0.917880 0.244546 0.966533 P\n0.907285 0.210040 0.290543 P\n0.037453 0.765992 0.086859 O\n0.092120 0.918016 0.471323 O\n0.015654 0.688053 0.843002 O\n0.139564 0.984495 0.930005 O\n0.034616 0.762599 0.191356 O\n0.015450 0.664600 0.521875 O\n0.241876 0.941828 0.809565 O\n0.137852 0.661279 0.305110 O\n0.122644 0.690526 0.747752 O\n0.309776 0.969835 0.584520 O\n0.295557 0.924046 0.139178 O\n0.161711 0.631460 0.138039 O\n0.251792 0.789762 0.457188 O\n0.187002 0.604920 0.613587 O\n0.075954 0.371511 0.472511 O\n0.272646 0.742346 0.914202 O\n0.030165 0.339941 0.917853 O\n0.058172 0.300048 0.142898 O\n0.015505 0.155070 0.263338 O\n0.081984 0.174104 0.804656 O\n0.263061 0.677030 0.016801 O\n0.257654 0.530300 0.247535 O\n0.322970 0.586031 0.350135 O\n0.210238 0.462030 0.790521 O\n0.413969 0.736939 0.683468 O\n0.417919 0.812998 0.280254 O\n0.469749 0.838289 0.804705 O\n0.309474 0.432118 0.081085 O\n0.338721 0.476573 0.638443 O\n0.368540 0.530251 0.471372 O\n0.237401 0.272017 0.524689 O\n0.395080 0.582081 0.946921 O\n0.469700 0.727354 0.580869 O\n0.523427 0.862148 0.971776 O\n0.567882 0.877356 0.414418 O\n0.155070 0.139564 0.096672 O\n0.234008 0.271462 0.420193 O\n0.311947 0.327601 0.176335 O\n0.174104 0.092120 0.637989 O\n0.335400 0.350849 0.855208 O\n0.537970 0.748208 0.123854 O\n0.300048 0.241876 0.976231 O\n0.649151 0.984550 0.188541 O\n0.339941 0.309776 0.751186 O\n0.371511 0.295557 0.305845 O\n0.672399 0.984346 0.509668 O\n0.727983 0.965384 0.858022 O\n0.271462 0.037453 0.253526 O\n0.728538 0.962547 0.753526 O\n0.272017 0.034616 0.358022 O\n0.327601 0.015654 0.009668 O\n0.628489 0.704443 0.805845 O\n0.660059 0.690224 0.251186 O\n0.350849 0.015450 0.688541 O\n0.699952 0.758124 0.476231 O\n0.462030 0.251792 0.623854 O\n0.664600 0.649151 0.355208 O\n0.825896 0.907880 0.137989 O\n0.688053 0.672399 0.676335 O\n0.765992 0.728538 0.920193 O\n0.844930 0.860436 0.596672 O\n0.432118 0.122644 0.914418 O\n0.476573 0.137852 0.471776 O\n0.530300 0.272646 0.080869 O\n0.604920 0.417919 0.446921 O\n0.762599 0.727983 0.024689 O\n0.631460 0.469749 0.971372 O\n0.661279 0.523427 0.138443 O\n0.690526 0.567882 0.581085 O\n0.530251 0.161711 0.304705 O\n0.582081 0.187002 0.780254 O\n0.586031 0.263061 0.183468 O\n0.789762 0.537970 0.290521 O\n0.677030 0.413969 0.850135 O\n0.742346 0.469700 0.747535 O\n0.736939 0.322970 0.516801 O\n0.918016 0.825896 0.304656 O\n0.984495 0.844930 0.763338 O\n0.941828 0.699952 0.642898 O\n0.969835 0.660059 0.417853 O\n0.727354 0.257654 0.414202 O\n0.924046 0.628489 0.972511 O\n0.812998 0.395080 0.113587 O\n0.748208 0.210238 0.957188 O\n0.838289 0.368540 0.638039 O\n0.704443 0.075954 0.639178 O\n0.690224 0.030165 0.084520 O\n0.877356 0.309474 0.247752 O\n0.862148 0.338721 0.805110 O\n0.758124 0.058172 0.309565 O\n0.984550 0.335400 0.021875 O\n0.965384 0.237401 0.691356 O\n0.860436 0.015505 0.430005 O\n0.984346 0.311947 0.343002 O\n0.907880 0.081984 0.971323 O\n0.962547 0.234008 0.586859 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1600329473508055,
"density_atomic": 0.08281928642413448,
"volume": 2028.5130101174464,
"volume_molar": 7.271423143106289,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1212.13361247,
"energy_per_atom": -7.215081026607142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1106.86961247,
"band_gap": 2.66,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0017105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.685000Z",
"spacegroup": 169
},
{
"id": "mp-605088",
"created_at": "2022-09-04T14:42:09.599538Z",
"structure_string": "Ga6 H114 C48\n1.0\n17.462374 -5.193423 0.000000\n17.462374 5.193423 0.000000\n15.917817 0.000000 8.861674\nGa H C\n6 114 48\ndirect\n0.059537 0.250000 0.440463 Ga\n0.250000 0.440463 0.059537 Ga\n0.940463 0.750000 0.559537 Ga\n0.440463 0.059537 0.250000 Ga\n0.559537 0.940463 0.750000 Ga\n0.750000 0.559537 0.940463 Ga\n0.329762 0.427322 0.175174 H\n0.207498 0.769344 0.821807 H\n0.321807 0.269344 0.707498 H\n0.221163 0.519487 0.442283 H\n0.792502 0.230656 0.178193 H\n0.792693 0.861098 0.431293 H\n0.927322 0.829762 0.675174 H\n0.998476 0.934778 0.232915 H\n0.934778 0.232915 0.998476 H\n0.477405 0.618116 0.822677 H\n0.427322 0.175174 0.329762 H\n0.977405 0.322677 0.118116 H\n0.881703 0.205034 0.813036 H\n0.821807 0.207498 0.769344 H\n0.250000 0.113022 0.386978 H\n0.931293 0.361098 0.292693 H\n0.232915 0.998476 0.934778 H\n0.750000 0.886978 0.613022 H\n0.730656 0.292502 0.678193 H\n0.075180 0.967812 0.580028 H\n0.019487 0.721163 0.942283 H\n0.670238 0.572678 0.824826 H\n0.177323 0.522595 0.381884 H\n0.292693 0.931293 0.361098 H\n0.572678 0.824826 0.670238 H\n0.313036 0.705034 0.381703 H\n0.032188 0.419972 0.924820 H\n0.442283 0.221163 0.519487 H\n0.077321 0.280031 0.618621 H\n0.324826 0.072678 0.170238 H\n0.278837 0.057717 0.980513 H\n0.686964 0.294966 0.618297 H\n0.822677 0.477405 0.618116 H\n0.577321 0.118621 0.780031 H\n0.829762 0.675174 0.927322 H\n0.219969 0.422679 0.881379 H\n0.677323 0.881884 0.022595 H\n0.980513 0.278837 0.057717 H\n0.618116 0.822677 0.477405 H\n0.575180 0.080028 0.467812 H\n0.292502 0.678193 0.730656 H\n0.501524 0.267085 0.565222 H\n0.881884 0.022595 0.677323 H\n0.942283 0.019487 0.721163 H\n0.280031 0.618621 0.077321 H\n0.118116 0.977405 0.322677 H\n0.707307 0.068707 0.638902 H\n0.886978 0.613022 0.750000 H\n0.178193 0.792502 0.230656 H\n0.138902 0.568707 0.207307 H\n0.967812 0.580028 0.075180 H\n0.580028 0.075180 0.967812 H\n0.924820 0.032188 0.419972 H\n0.001524 0.065222 0.767085 H\n0.422679 0.881379 0.219969 H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"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
},
{
"id": "mp-1201038",
"created_at": "2022-09-04T14:40:31.167918Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n5.182626 -0.000017 -0.490040\n0.000210 18.077672 0.001609\n-0.031131 0.000008 19.890393\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.999912 0.451476 0.750016 K\n0.000007 0.045776 0.250040 K\n0.499919 0.801180 0.250066 K\n0.999963 0.952286 0.750039 K\n0.499622 0.213789 0.750198 Na\n0.499785 0.288263 0.250094 Na\n0.499545 0.710676 0.750201 Na\n0.999955 0.559945 0.250063 Na\n0.250338 0.456732 0.499723 Al\n0.464595 0.369238 0.637169 Al\n0.749553 0.456749 0.000369 Al\n0.535364 0.369320 0.862907 Al\n0.754510 0.043174 0.499286 Al\n0.538543 0.131644 0.361557 Al\n0.245357 0.043201 0.000799 Al\n0.461391 0.131644 0.138505 Al\n0.750338 0.208053 0.498647 Al\n0.249567 0.208073 0.001426 Al\n0.254018 0.292410 0.499520 Al\n0.745902 0.292424 0.000559 Al\n0.252937 0.956373 0.502326 Al\n0.468259 0.868856 0.638949 Al\n0.746985 0.956406 0.997768 Al\n0.531672 0.868926 0.861157 Al\n0.752337 0.542214 0.497670 Al\n0.542685 0.627547 0.360348 Al\n0.247598 0.542229 0.002447 Al\n0.457217 0.627536 0.139743 Al\n0.753629 0.706334 0.498705 Al\n0.246250 0.706364 0.001403 Al\n0.259065 0.791042 0.501279 Al\n0.740823 0.791062 0.998833 Al\n0.461500 0.035525 0.638210 Si\n0.538351 0.035579 0.861867 Si\n0.542177 0.463854 0.359826 Si\n0.457665 0.463843 0.140257 Si\n0.983862 0.284293 0.638303 Si\n0.949898 0.122303 0.637480 Si\n0.016124 0.284354 0.861787 Si\n0.049950 0.122342 0.862597 Si\n0.020331 0.216653 0.359976 Si\n0.052898 0.378612 0.360588 Si\n0.979584 0.216649 0.140102 Si\n0.946903 0.378595 0.139502 Si\n0.460777 0.535130 0.636868 Si\n0.539070 0.535194 0.863223 Si\n0.547997 0.965014 0.363523 Si\n0.451901 0.965024 0.136565 Si\n0.987453 0.783539 0.638906 Si\n0.949517 0.621716 0.636845 Si\n0.012486 0.783604 0.861215 Si\n0.050335 0.621761 0.863263 Si\n0.023629 0.712656 0.361231 Si\n0.059636 0.876730 0.364246 Si\n0.976268 0.712658 0.138883 Si\n0.940264 0.876732 0.135858 Si\n0.363472 0.171288 0.554775 H\n0.636530 0.171287 0.945376 H\n0.637004 0.327445 0.439662 H\n0.362955 0.327421 0.060465 H\n0.874337 0.425598 0.566414 H\n0.125540 0.425642 0.933674 H\n0.127991 0.071644 0.431194 H\n0.871939 0.071663 0.068905 H\n0.367758 0.669893 0.554806 H\n0.632163 0.669909 0.945356 H\n0.649444 0.829755 0.449059 H\n0.350408 0.829791 0.051043 H\n0.880612 0.927974 0.571196 H\n0.119295 0.927988 0.928922 H\n0.128999 0.573244 0.431439 H\n0.870902 0.573226 0.068675 H\n0.463994 0.028902 0.555774 O\n0.377263 0.374476 0.549928 O\n0.455939 0.217154 0.548528 O\n0.408522 0.457017 0.671572 O\n0.249110 0.096894 0.661449 O\n0.746645 0.066513 0.670345 O\n0.535877 0.028938 0.944299 O\n0.622630 0.374508 0.950155 O\n0.544010 0.217163 0.951540 O\n0.591419 0.457099 0.828513 O\n0.750688 0.096970 0.838628 O\n0.253187 0.066558 0.829727 O\n0.539057 0.471431 0.442372 O\n0.628536 0.125374 0.448648 O\n0.546662 0.282269 0.449562 O\n0.590288 0.043205 0.327917 O\n0.747805 0.399647 0.338067 O\n0.250371 0.436671 0.327568 O\n0.460821 0.471440 0.057710 O\n0.371364 0.125386 0.051417 O\n0.453277 0.282265 0.050505 O\n0.409575 0.043209 0.172163 O\n0.252012 0.399627 0.162004 O\n0.749427 0.436644 0.172512 O\n0.969374 0.274827 0.555325 O\n0.895983 0.124309 0.555567 O\n0.953344 0.469342 0.548660 O\n0.900983 0.203691 0.670402 O\n0.789987 0.348298 0.658954 O\n0.272736 0.302252 0.672603 O\n0.030611 0.274866 0.944758 O\n0.103855 0.124334 0.944510 O\n0.046525 0.469380 0.951428 O\n0.098938 0.203740 0.829687 O\n0.210056 0.348330 0.841104 O\n0.727269 0.302332 0.827491 O\n0.033771 0.226103 0.442963 O\n0.111355 0.376307 0.442439 O\n0.049259 0.028346 0.449871 O\n0.106853 0.297154 0.328021 O\n0.212837 0.152088 0.339703 O\n0.730779 0.198657 0.326125 O\n0.966151 0.226111 0.057109 O\n0.888509 0.376308 0.057648 O\n0.950622 0.028374 0.050203 O\n0.892972 0.297123 0.172057 O\n0.787131 0.152051 0.160347 O\n0.269160 0.198658 0.173947 O\n0.462642 0.528360 0.554385 O\n0.380928 0.873925 0.551859 O\n0.460642 0.715835 0.549203 O\n0.412078 0.957053 0.672773 O\n0.249445 0.596731 0.660391 O\n0.746124 0.565750 0.669441 O\n0.537226 0.528398 0.945705 O\n0.618968 0.873965 0.948247 O\n0.539267 0.715861 0.950906 O\n0.587857 0.957115 0.827310 O\n0.750361 0.596825 0.839722 O\n0.253701 0.565807 0.830653 O\n0.543138 0.971108 0.445779 O\n0.625041 0.624481 0.447982 O\n0.555184 0.783406 0.451037 O\n0.611747 0.540828 0.325099 O\n0.766634 0.906084 0.340286 O\n0.268201 0.930577 0.330969 O\n0.456730 0.971125 0.054308 O\n0.374838 0.624494 0.052124 O\n0.444682 0.783438 0.049090 O\n0.388117 0.540806 0.174985 O\n0.233274 0.906084 0.159809 O\n0.731701 0.930585 0.169124 O\n0.974406 0.773569 0.555991 O\n0.894774 0.623366 0.555002 O\n0.958182 0.970742 0.551304 O\n0.901927 0.702926 0.670443 O\n0.794786 0.848088 0.659373 O\n0.276153 0.801356 0.673689 O\n0.025512 0.773613 0.944127 O\n0.105076 0.623396 0.945108 O\n0.041714 0.970767 0.948787 O\n0.098074 0.702987 0.829679 O\n0.205188 0.848138 0.840738 O\n0.723779 0.801417 0.826434 O\n0.042152 0.722050 0.444289 O\n0.112033 0.874401 0.445959 O\n0.049099 0.529722 0.449292 O\n0.096199 0.795057 0.330897 O\n0.215766 0.648677 0.338140 O\n0.737501 0.693832 0.326869 O\n0.957727 0.722067 0.055823 O\n0.887839 0.874427 0.054143 O\n0.950775 0.529716 0.050801 O\n0.903680 0.795051 0.169201 O\n0.784124 0.648665 0.161961 O\n0.262414 0.693826 0.173234 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7823694671022623,
"density_atomic": 0.09016496567026899,
"volume": 1863.2514164578265,
"volume_molar": 6.679025179272864,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1261.96551061,
"energy_per_atom": -7.511699467916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.01351061,
"band_gap": 4.7898000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.045000Z",
"spacegroup": 3
}
]
}