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=chemical_system&page=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10169",
"results": [
{
"id": "mp-6699",
"created_at": "2022-09-04T14:47:46.220737Z",
"structure_string": "Na12 Mg12 P12 O48\n1.0\n6.932173 0.000000 0.000000\n0.000000 8.899497 0.000000\n0.000000 0.000000 15.506528\nNa Mg P O\n12 12 12 48\ndirect\n0.446481 0.608583 0.155558 Na\n0.946481 0.891417 0.844442 Na\n0.553519 0.108583 0.344442 Na\n0.053519 0.391417 0.655558 Na\n0.536255 0.598828 0.486293 Na\n0.036255 0.901172 0.513707 Na\n0.463745 0.098828 0.013707 Na\n0.963745 0.401172 0.986293 Na\n0.520952 0.601023 0.819925 Na\n0.020952 0.898977 0.180075 Na\n0.479048 0.101023 0.680075 Na\n0.979048 0.398977 0.319925 Na\n0.305632 0.266035 0.487777 Mg\n0.805632 0.233965 0.512223 Mg\n0.694368 0.766035 0.012223 Mg\n0.194368 0.733965 0.987777 Mg\n0.702695 0.273404 0.151416 Mg\n0.202695 0.226596 0.848584 Mg\n0.297305 0.773404 0.348584 Mg\n0.797305 0.726596 0.651416 Mg\n0.720550 0.255745 0.826731 Mg\n0.220550 0.244255 0.173269 Mg\n0.279450 0.755745 0.673269 Mg\n0.779450 0.744255 0.326731 Mg\n0.537779 0.429367 0.648670 P\n0.037779 0.070633 0.351330 P\n0.462221 0.929367 0.851330 P\n0.962221 0.570633 0.148670 P\n0.470576 0.430463 0.984093 P\n0.970576 0.069537 0.015907 P\n0.529424 0.930463 0.515907 P\n0.029424 0.569537 0.484093 P\n0.492802 0.435395 0.314367 P\n0.992802 0.064605 0.685633 P\n0.507198 0.935395 0.185633 P\n0.007198 0.564605 0.814367 P\n0.017647 0.630784 0.578678 O\n0.517647 0.869216 0.421322 O\n0.982353 0.130784 0.921322 O\n0.482353 0.369216 0.078678 O\n0.833175 0.635397 0.767214 O\n0.333175 0.864603 0.232786 O\n0.166825 0.135397 0.732786 O\n0.666825 0.364603 0.267214 O\n0.777797 0.613171 0.098311 O\n0.277797 0.886829 0.901689 O\n0.222203 0.113171 0.401689 O\n0.722203 0.386829 0.598311 O\n0.849099 0.614522 0.431372 O\n0.349099 0.885478 0.568628 O\n0.150901 0.114522 0.068628 O\n0.650901 0.385478 0.931372 O\n0.981959 0.388779 0.815734 O\n0.481959 0.111221 0.184266 O\n0.018041 0.888779 0.684266 O\n0.518041 0.611221 0.315734 O\n0.211376 0.635329 0.441407 O\n0.010435 0.626863 0.907950 O\n0.989565 0.126863 0.592050 O\n0.489565 0.373137 0.407950 O\n0.043672 0.392899 0.483474 O\n0.543672 0.107101 0.516526 O\n0.956328 0.892899 0.016526 O\n0.456328 0.607101 0.983474 O\n0.956815 0.631208 0.242089 O\n0.456815 0.868792 0.757911 O\n0.043185 0.131208 0.257911 O\n0.543185 0.368792 0.742089 O\n0.975557 0.393318 0.146947 O\n0.475557 0.106682 0.853053 O\n0.024443 0.893318 0.353053 O\n0.524443 0.606682 0.646947 O\n0.360147 0.364507 0.601151 O\n0.860147 0.135493 0.398849 O\n0.639853 0.864507 0.898849 O\n0.139853 0.635493 0.101151 O\n0.306078 0.398380 0.264063 O\n0.806078 0.101620 0.735937 O\n0.693922 0.898380 0.235937 O\n0.193922 0.601620 0.764063 O\n0.288624 0.364671 0.941407 O\n0.788624 0.135329 0.058593 O\n0.711376 0.864671 0.558593 O\n0.510435 0.873137 0.092050 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.9633465554173113,
"density_atomic": 0.08780714669115373,
"volume": 956.6419496063947,
"volume_molar": 6.858371996964923,
"formula_full": "Na12 Mg12 P12 O48",
"formula_reduced": "NaMgPO4",
"formula_anonymous": "ABCD4",
"energy": -579.04698071,
"energy_per_atom": -6.893416437023809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.07098071,
"band_gap": 4.8982,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.450000Z",
"spacegroup": 19
},
{
"id": "mp-1020162",
"created_at": "2022-09-04T14:39:10.309041Z",
"structure_string": "Na16 Mg12 P16 O60\n1.0\n6.592989 0.000000 0.000000\n0.000000 10.633098 0.000000\n0.000000 0.000000 18.200900\nNa Mg P O\n16 12 16 60\ndirect\n0.570050 0.764421 0.893184 Na\n0.070050 0.235579 0.106816 Na\n0.070050 0.264421 0.606816 Na\n0.570050 0.735579 0.393184 Na\n0.990434 0.248308 0.793778 Na\n0.490434 0.751692 0.206222 Na\n0.490434 0.748308 0.706222 Na\n0.990434 0.251692 0.293778 Na\n0.957921 0.475149 0.992260 Na\n0.457921 0.524851 0.007740 Na\n0.457921 0.975149 0.507740 Na\n0.957921 0.024851 0.492260 Na\n0.813888 0.041156 0.961301 Na\n0.313888 0.958844 0.038699 Na\n0.313888 0.541156 0.538699 Na\n0.813888 0.458844 0.461301 Na\n0.739057 0.994154 0.639727 Mg\n0.239057 0.005846 0.360273 Mg\n0.239057 0.494154 0.860273 Mg\n0.739057 0.505846 0.139727 Mg\n0.471253 0.244447 0.739328 Mg\n0.971253 0.755553 0.260672 Mg\n0.971253 0.744447 0.760672 Mg\n0.471253 0.255553 0.239328 Mg\n0.749846 0.505205 0.666665 Mg\n0.249846 0.494795 0.333335 Mg\n0.249846 0.005205 0.833335 Mg\n0.749846 0.994795 0.166665 Mg\n0.731949 0.487744 0.819910 P\n0.231949 0.512256 0.180090 P\n0.231949 0.987744 0.680090 P\n0.731949 0.012256 0.319910 P\n0.742110 0.003082 0.791940 P\n0.242110 0.996918 0.208060 P\n0.242110 0.503082 0.708060 P\n0.742110 0.496918 0.291940 P\n0.599686 0.263893 0.569199 P\n0.099686 0.736107 0.430801 P\n0.099686 0.763893 0.930801 P\n0.599686 0.236107 0.069199 P\n0.288974 0.270859 0.448536 P\n0.788974 0.729141 0.551464 P\n0.788974 0.770859 0.051464 P\n0.288974 0.229141 0.948536 P\n0.712067 0.137698 0.561314 O\n0.212067 0.862302 0.438686 O\n0.212067 0.637698 0.938686 O\n0.712067 0.362302 0.061314 O\n0.702515 0.114162 0.736596 O\n0.202515 0.885838 0.263404 O\n0.202515 0.614162 0.763404 O\n0.702515 0.385838 0.236596 O\n0.561311 0.976184 0.842489 O\n0.061311 0.023816 0.157511 O\n0.061311 0.476184 0.657511 O\n0.561311 0.523816 0.342489 O\n0.932057 0.035947 0.838110 O\n0.432057 0.964053 0.161890 O\n0.432057 0.535947 0.661890 O\n0.932057 0.464053 0.338110 O\n0.746791 0.372593 0.584070 O\n0.246791 0.627407 0.415930 O\n0.246791 0.872593 0.915930 O\n0.746791 0.127407 0.084070 O\n0.757448 0.604799 0.768078 O\n0.257448 0.395201 0.231922 O\n0.257448 0.104799 0.731922 O\n0.757448 0.895201 0.268078 O\n0.926842 0.456444 0.863496 O\n0.426842 0.543556 0.136504 O\n0.426842 0.956444 0.636504 O\n0.926842 0.043556 0.363496 O\n0.551634 0.512387 0.872093 O\n0.051634 0.487613 0.127907 O\n0.051634 0.012387 0.627907 O\n0.551634 0.987613 0.372093 O\n0.272196 0.387205 0.760827 O\n0.772196 0.612795 0.239173 O\n0.772196 0.887205 0.739173 O\n0.272196 0.112795 0.260827 O\n0.696596 0.377060 0.763572 O\n0.196596 0.622940 0.236428 O\n0.196596 0.877060 0.736428 O\n0.696596 0.122940 0.263572 O\n0.926539 0.758564 0.875728 O\n0.426539 0.241436 0.124272 O\n0.426539 0.258564 0.624272 O\n0.926539 0.741436 0.375728 O\n0.513564 0.298606 0.486935 O\n0.013564 0.701394 0.513065 O\n0.013564 0.798606 0.013065 O\n0.513564 0.201394 0.986935 O\n0.312948 0.312513 0.368645 O\n0.812948 0.687487 0.631355 O\n0.812948 0.812513 0.131355 O\n0.312948 0.187487 0.868645 O\n0.138974 0.351126 0.491503 O\n0.638974 0.648874 0.508497 O\n0.638974 0.851126 0.008497 O\n0.138974 0.148874 0.991503 O\n0.251649 0.128559 0.454303 O\n0.751649 0.871441 0.545697 O\n0.751649 0.628559 0.045697 O\n0.251649 0.371441 0.954303 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.7525343929606993,
"density_atomic": 0.08150763801280228,
"volume": 1275.9540398369154,
"volume_molar": 7.3884373376813,
"formula_full": "Na16 Mg12 P16 O60",
"formula_reduced": "Na4Mg3P4O15",
"formula_anonymous": "A3B4C4D15",
"energy": -719.85370298,
"energy_per_atom": -6.921670220961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.63370298,
"band_gap": 4.7301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.145000Z",
"spacegroup": 33
},
{
"id": "mp-1222228",
"created_at": "2022-09-04T14:42:54.478049Z",
"structure_string": "Na14 Mg9 P16 O56\n1.0\n9.850181 0.000000 0.000000\n3.341067 10.512046 0.000000\n4.874184 3.948501 11.311565\nNa Mg P O\n14 9 16 56\ndirect\n0.873920 0.879515 0.602754 Na\n0.374991 0.892049 0.084189 Na\n0.126080 0.120485 0.397246 Na\n0.625009 0.107951 0.915811 Na\n0.041468 0.650842 0.942034 Na\n0.538826 0.656718 0.442764 Na\n0.958532 0.349158 0.057966 Na\n0.461174 0.343282 0.557236 Na\n0.129310 0.525422 0.662052 Na\n0.630053 0.524287 0.162049 Na\n0.870690 0.474578 0.337948 Na\n0.369947 0.475713 0.837951 Na\n0.659993 0.965797 0.391215 Na\n0.340007 0.034203 0.608785 Na\n0.807116 0.217254 0.582279 Mg\n0.307534 0.219678 0.079844 Mg\n0.192884 0.782746 0.417721 Mg\n0.692466 0.780322 0.920156 Mg\n0.937008 0.266514 0.797998 Mg\n0.440256 0.262645 0.299849 Mg\n0.062992 0.733486 0.202002 Mg\n0.559744 0.737355 0.700151 Mg\n0.000000 0.000000 0.000000 Mg\n0.710337 0.455124 0.632283 P\n0.209988 0.458109 0.130103 P\n0.289663 0.544876 0.367717 P\n0.790012 0.541891 0.869897 P\n0.872645 0.686620 0.489551 P\n0.365689 0.692537 0.986431 P\n0.127355 0.313380 0.510449 P\n0.634311 0.307463 0.013569 P\n0.769097 0.213604 0.341377 P\n0.264519 0.197330 0.845199 P\n0.230903 0.786396 0.658623 P\n0.735481 0.802670 0.154801 P\n0.970053 0.956669 0.770248 P\n0.463481 0.965004 0.263170 P\n0.029947 0.043331 0.229752 P\n0.536519 0.034996 0.736830 P\n0.903463 0.703769 0.360498 O\n0.398170 0.698648 0.860249 O\n0.096537 0.296231 0.639502 O\n0.601830 0.301352 0.139751 O\n0.802559 0.350134 0.252187 O\n0.284748 0.336843 0.756714 O\n0.197441 0.649866 0.747813 O\n0.715252 0.663157 0.243286 O\n0.920594 0.041082 0.659854 O\n0.417325 0.038063 0.150213 O\n0.079406 0.958918 0.340146 O\n0.582675 0.961937 0.849787 O\n0.078303 0.547061 0.189121 O\n0.581990 0.543466 0.693546 O\n0.921697 0.452939 0.810879 O\n0.418010 0.456534 0.306454 O\n0.148992 0.901971 0.728218 O\n0.645435 0.913389 0.225854 O\n0.851008 0.098029 0.271782 O\n0.354565 0.086611 0.774146 O\n0.000349 0.702763 0.520039 O\n0.494173 0.710463 0.015445 O\n0.999651 0.297237 0.479961 O\n0.505827 0.289537 0.984555 O\n0.851012 0.531914 0.567985 O\n0.347626 0.537297 0.069823 O\n0.148988 0.468086 0.432015 O\n0.652374 0.462703 0.930177 O\n0.725542 0.776015 0.534082 O\n0.217963 0.783680 0.029840 O\n0.274458 0.223985 0.465918 O\n0.782037 0.216320 0.970160 O\n0.677419 0.430279 0.534854 O\n0.181336 0.432763 0.030843 O\n0.322581 0.569721 0.465146 O\n0.818664 0.567237 0.969157 O\n0.840275 0.163645 0.441456 O\n0.333462 0.157288 0.944681 O\n0.159725 0.836355 0.558544 O\n0.666538 0.842712 0.055319 O\n0.951336 0.041560 0.846338 O\n0.440973 0.057568 0.331954 O\n0.048664 0.958440 0.153662 O\n0.559027 0.942432 0.668046 O\n0.770469 0.316617 0.712237 O\n0.267951 0.319527 0.210955 O\n0.229531 0.683383 0.287763 O\n0.732049 0.680473 0.789045 O\n0.102148 0.170085 0.894405 O\n0.605913 0.196431 0.386640 O\n0.897852 0.829915 0.105595 O\n0.394087 0.803569 0.613360 O\n0.899209 0.831208 0.839751 O\n0.397682 0.836838 0.337211 O\n0.100791 0.168792 0.160249 O\n0.602318 0.163162 0.662789 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.739273584941344,
"density_atomic": 0.08110907457994605,
"volume": 1171.2622846702832,
"volume_molar": 7.42474352122488,
"formula_full": "Na14 Mg9 P16 O56",
"formula_reduced": "Na14Mg9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -663.94804142,
"energy_per_atom": -6.9889267517894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.47604142,
"band_gap": 4.725199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.902000Z",
"spacegroup": 2
},
{
"id": "mp-1196753",
"created_at": "2022-09-04T14:44:16.531174Z",
"structure_string": "Na16 Mg16 P48 O144\n1.0\n14.432070 0.000000 0.000000\n0.000000 14.432070 -0.000000\n0.000000 0.000000 14.432070\nNa Mg P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 Na\n0.250280 0.749720 0.249720 Na\n0.749720 0.249720 0.250280 Na\n0.249720 0.250280 0.749720 Na\n0.750280 0.750280 0.750280 Na\n0.749720 0.250280 0.750280 Na\n0.250280 0.750280 0.749720 Na\n0.750280 0.749720 0.250280 Na\n0.249720 0.249720 0.249720 Na\n0.370256 0.629744 0.129744 Mg\n0.629744 0.129744 0.370256 Mg\n0.129744 0.370256 0.629744 Mg\n0.870256 0.870256 0.870256 Mg\n0.629744 0.370256 0.870256 Mg\n0.370256 0.870256 0.629744 Mg\n0.870256 0.629744 0.370256 Mg\n0.129744 0.129744 0.129744 Mg\n0.125092 0.874908 0.374908 Mg\n0.874908 0.374908 0.125092 Mg\n0.374908 0.125092 0.874908 Mg\n0.625092 0.625092 0.625092 Mg\n0.874908 0.125092 0.625092 Mg\n0.125092 0.625092 0.874908 Mg\n0.625092 0.874908 0.125092 Mg\n0.374908 0.374908 0.374908 Mg\n0.021671 0.524237 0.242703 P\n0.978329 0.024237 0.257297 P\n0.478329 0.475763 0.742703 P\n0.521671 0.975763 0.757297 P\n0.242703 0.021671 0.524237 P\n0.257297 0.978329 0.024237 P\n0.742703 0.478329 0.475763 P\n0.757297 0.521671 0.975763 P\n0.524237 0.242703 0.021671 P\n0.024237 0.257297 0.978329 P\n0.475763 0.742703 0.478329 P\n0.975763 0.757297 0.521671 P\n0.978329 0.475763 0.757297 P\n0.021671 0.975763 0.742703 P\n0.521671 0.524237 0.257297 P\n0.478329 0.024237 0.242703 P\n0.757297 0.978329 0.475763 P\n0.742703 0.021671 0.975763 P\n0.257297 0.521671 0.524237 P\n0.242703 0.478329 0.024237 P\n0.475763 0.757297 0.978329 P\n0.975763 0.742703 0.021671 P\n0.524237 0.257297 0.521671 P\n0.024237 0.242703 0.478329 P\n0.011569 0.727759 0.224960 P\n0.988431 0.227759 0.275040 P\n0.488431 0.272241 0.724960 P\n0.511569 0.772241 0.775040 P\n0.224960 0.011569 0.727759 P\n0.275040 0.988431 0.227759 P\n0.724960 0.488431 0.272241 P\n0.775040 0.511569 0.772241 P\n0.727759 0.224960 0.011569 P\n0.227759 0.275040 0.988431 P\n0.272241 0.724960 0.488431 P\n0.772241 0.775040 0.511569 P\n0.988431 0.272241 0.775040 P\n0.011569 0.772241 0.724960 P\n0.511569 0.727759 0.275040 P\n0.488431 0.227759 0.224960 P\n0.775040 0.988431 0.272241 P\n0.724960 0.011569 0.772241 P\n0.275040 0.511569 0.727759 P\n0.224960 0.488431 0.227759 P\n0.272241 0.775040 0.988431 P\n0.772241 0.724960 0.011569 P\n0.727759 0.275040 0.511569 P\n0.227759 0.224960 0.488431 P\n0.376426 0.990497 0.274360 O\n0.623574 0.490497 0.225640 O\n0.123574 0.009503 0.774360 O\n0.876426 0.509503 0.725640 O\n0.274360 0.376426 0.990497 O\n0.225640 0.623574 0.490497 O\n0.774360 0.123574 0.009503 O\n0.725640 0.876426 0.509503 O\n0.990497 0.274360 0.376426 O\n0.490497 0.225640 0.623574 O\n0.009503 0.774360 0.123574 O\n0.509503 0.725640 0.876426 O\n0.623574 0.009503 0.725640 O\n0.376426 0.509503 0.774360 O\n0.876426 0.990497 0.225640 O\n0.123574 0.490497 0.274360 O\n0.725640 0.623574 0.009503 O\n0.774360 0.376426 0.509503 O\n0.225640 0.876426 0.990497 O\n0.274360 0.123574 0.490497 O\n0.009503 0.725640 0.623574 O\n0.509503 0.774360 0.376426 O\n0.990497 0.225640 0.876426 O\n0.490497 0.274360 0.123574 O\n0.468767 0.534427 0.168697 O\n0.531233 0.034427 0.331303 O\n0.031233 0.465573 0.668697 O\n0.968767 0.965573 0.831303 O\n0.168697 0.468767 0.534427 O\n0.331303 0.531233 0.034427 O\n0.668697 0.031233 0.465573 O\n0.831303 0.968767 0.965573 O\n0.534427 0.168697 0.468767 O\n0.034427 0.331303 0.531233 O\n0.465573 0.668697 0.031233 O\n0.965573 0.831303 0.968767 O\n0.531233 0.465573 0.831303 O\n0.468767 0.965573 0.668697 O\n0.968767 0.534427 0.331303 O\n0.031233 0.034427 0.168697 O\n0.831303 0.531233 0.465573 O\n0.668697 0.468767 0.965573 O\n0.331303 0.968767 0.534427 O\n0.168697 0.031233 0.034427 O\n0.465573 0.831303 0.531233 O\n0.965573 0.668697 0.468767 O\n0.534427 0.331303 0.968767 O\n0.034427 0.168697 0.031233 O\n0.016398 0.965107 0.333774 O\n0.983602 0.465107 0.166226 O\n0.483602 0.034893 0.833774 O\n0.516398 0.534893 0.666226 O\n0.333774 0.016398 0.965107 O\n0.166226 0.983602 0.465107 O\n0.833774 0.483602 0.034893 O\n0.666226 0.516398 0.534893 O\n0.965107 0.333774 0.016398 O\n0.465107 0.166226 0.983602 O\n0.034893 0.833774 0.483602 O\n0.534893 0.666226 0.516398 O\n0.983602 0.034893 0.666226 O\n0.016398 0.534893 0.833774 O\n0.516398 0.965107 0.166226 O\n0.483602 0.465107 0.333774 O\n0.666226 0.983602 0.034893 O\n0.833774 0.016398 0.534893 O\n0.166226 0.516398 0.965107 O\n0.333774 0.483602 0.465107 O\n0.034893 0.666226 0.983602 O\n0.534893 0.833774 0.016398 O\n0.965107 0.166226 0.516398 O\n0.465107 0.333774 0.483602 O\n0.416068 0.723110 0.233333 O\n0.583932 0.223110 0.266667 O\n0.083932 0.276890 0.733333 O\n0.916068 0.776890 0.766667 O\n0.233333 0.416068 0.723110 O\n0.266667 0.583932 0.223110 O\n0.733333 0.083932 0.276890 O\n0.766667 0.916068 0.776890 O\n0.723110 0.233333 0.416068 O\n0.223110 0.266667 0.583932 O\n0.276890 0.733333 0.083932 O\n0.776890 0.766667 0.916068 O\n0.583932 0.276890 0.766667 O\n0.416068 0.776890 0.733333 O\n0.916068 0.723110 0.266667 O\n0.083932 0.223110 0.233333 O\n0.766667 0.583932 0.276890 O\n0.733333 0.416068 0.776890 O\n0.266667 0.916068 0.723110 O\n0.233333 0.083932 0.223110 O\n0.276890 0.766667 0.583932 O\n0.776890 0.733333 0.416068 O\n0.723110 0.266667 0.916068 O\n0.223110 0.233333 0.083932 O\n0.087412 0.775622 0.276667 O\n0.912588 0.275622 0.223333 O\n0.412588 0.224378 0.776667 O\n0.587412 0.724378 0.723333 O\n0.276667 0.087412 0.775622 O\n0.223333 0.912588 0.275622 O\n0.776667 0.412588 0.224378 O\n0.723333 0.587412 0.724378 O\n0.775622 0.276667 0.087412 O\n0.275622 0.223333 0.912588 O\n0.224378 0.776667 0.412588 O\n0.724378 0.723333 0.587412 O\n0.912588 0.224378 0.723333 O\n0.087412 0.724378 0.776667 O\n0.587412 0.775622 0.223333 O\n0.412588 0.275622 0.276667 O\n0.723333 0.912588 0.224378 O\n0.776667 0.087412 0.724378 O\n0.223333 0.587412 0.775622 O\n0.276667 0.412588 0.275622 O\n0.224378 0.723333 0.912588 O\n0.724378 0.776667 0.087412 O\n0.775622 0.223333 0.587412 O\n0.275622 0.276667 0.412588 O\n0.044957 0.624204 0.197283 O\n0.955043 0.124204 0.302717 O\n0.455043 0.375796 0.697283 O\n0.544957 0.875796 0.802717 O\n0.197283 0.044957 0.624204 O\n0.302717 0.955043 0.124204 O\n0.697283 0.455043 0.375796 O\n0.802717 0.544957 0.875796 O\n0.624204 0.197283 0.044957 O\n0.124204 0.302717 0.955043 O\n0.375796 0.697283 0.455043 O\n0.875796 0.802717 0.544957 O\n0.955043 0.375796 0.802717 O\n0.044957 0.875796 0.697283 O\n0.544957 0.624204 0.302717 O\n0.455043 0.124204 0.197283 O\n0.802717 0.955043 0.375796 O\n0.697283 0.044957 0.875796 O\n0.302717 0.544957 0.624204 O\n0.197283 0.455043 0.124204 O\n0.375796 0.802717 0.955043 O\n0.875796 0.697283 0.044957 O\n0.624204 0.302717 0.544957 O\n0.124204 0.197283 0.455043 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.51202267951141,
"density_atomic": 0.07451816267098076,
"volume": 3005.9785691311904,
"volume_molar": 8.081440207522956,
"formula_full": "Na16 Mg16 P48 O144",
"formula_reduced": "NaMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1644.33901102,
"energy_per_atom": -7.340799156339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1545.41101102,
"band_gap": 5.4755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.365000Z",
"spacegroup": 205
},
{
"id": "mp-1020180",
"created_at": "2022-09-04T14:44:52.277504Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n5.335314 0.000000 0.000000\n0.000000 9.241761 0.000000\n0.000000 0.067152 13.692957\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.772375 0.916443 0.907326 Na\n0.272375 0.083557 0.592674 Na\n0.227625 0.083557 0.092674 Na\n0.727625 0.916443 0.407326 Na\n0.769831 0.584426 0.589686 Na\n0.269831 0.415574 0.910314 Na\n0.230169 0.415574 0.410314 Na\n0.730169 0.584426 0.089686 Na\n0.806057 0.253550 0.749975 Sr\n0.306057 0.746450 0.750025 Sr\n0.193943 0.746450 0.250025 Sr\n0.693943 0.253550 0.249975 Sr\n0.746845 0.249376 0.500847 Mg\n0.246845 0.750624 0.999153 Mg\n0.253155 0.750624 0.499153 Mg\n0.753155 0.249376 0.000847 Mg\n0.771131 0.917149 0.631738 P\n0.271131 0.082851 0.868262 P\n0.228869 0.082851 0.368262 P\n0.728869 0.917149 0.131738 P\n0.765755 0.581053 0.867333 P\n0.265755 0.418947 0.632667 P\n0.234245 0.418947 0.132667 P\n0.734245 0.581053 0.367333 P\n0.298194 0.923283 0.904291 O\n0.798194 0.076717 0.595709 O\n0.701806 0.076717 0.095709 O\n0.201806 0.923283 0.404291 O\n0.711725 0.912612 0.741242 O\n0.211725 0.087388 0.758758 O\n0.288275 0.087388 0.258758 O\n0.788275 0.912612 0.241242 O\n0.019093 0.834431 0.608311 O\n0.519093 0.165569 0.891689 O\n0.980907 0.165569 0.391689 O\n0.480907 0.834431 0.108311 O\n0.552510 0.845084 0.573771 O\n0.052510 0.154916 0.926229 O\n0.447490 0.154916 0.426229 O\n0.947490 0.845084 0.073771 O\n0.538746 0.650638 0.921953 O\n0.038746 0.349362 0.578047 O\n0.461254 0.349362 0.078047 O\n0.961254 0.650638 0.421953 O\n0.711841 0.578613 0.757298 O\n0.211841 0.421387 0.742702 O\n0.288159 0.421387 0.242702 O\n0.788159 0.578613 0.257298 O\n0.800362 0.423838 0.906988 O\n0.300362 0.576162 0.593012 O\n0.199638 0.576162 0.093012 O\n0.699638 0.423838 0.406988 O\n0.506560 0.330261 0.609108 O\n0.006560 0.669739 0.890892 O\n0.493440 0.669739 0.390892 O\n0.993440 0.330261 0.109108 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P-Sr",
"density": 3.422045007684313,
"density_atomic": 0.08294229832455886,
"volume": 675.1681727080697,
"volume_molar": 7.260638879857119,
"formula_full": "Na8 Sr4 Mg4 P8 O32",
"formula_reduced": "Na2SrMg(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -391.59422496,
"energy_per_atom": -6.9927540171428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.61022496,
"band_gap": 5.2433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.328000Z",
"spacegroup": 14
},
{
"id": "mp-1197316",
"created_at": "2022-09-04T14:47:17.245849Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n5.327835 0.000000 0.000000\n0.000000 9.268270 0.000000\n0.000000 0.012421 13.675391\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.991068 0.677969 0.090104 Na\n0.491068 0.822031 0.909896 Na\n0.008932 0.322031 0.909896 Na\n0.508932 0.177969 0.090104 Na\n0.987828 0.657706 0.589102 Na\n0.487828 0.842294 0.410898 Na\n0.012172 0.342294 0.410898 Na\n0.512172 0.157706 0.589102 Na\n0.469922 0.529463 0.250412 Sr\n0.969922 0.970537 0.749588 Sr\n0.530078 0.470537 0.749588 Sr\n0.030078 0.029463 0.250412 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.982483 0.676223 0.367557 P\n0.482483 0.823777 0.632443 P\n0.017517 0.323777 0.632443 P\n0.517517 0.176223 0.367557 P\n0.006119 0.656607 0.867196 P\n0.506119 0.843393 0.132804 P\n0.993881 0.343393 0.132804 P\n0.493881 0.156607 0.867196 P\n0.990592 0.646186 0.257544 O\n0.490592 0.853814 0.742456 O\n0.009408 0.353814 0.742456 O\n0.509408 0.146186 0.257544 O\n0.996287 0.841005 0.390362 O\n0.496287 0.658995 0.609638 O\n0.003713 0.158995 0.609638 O\n0.503713 0.341005 0.390362 O\n0.206869 0.598451 0.419266 O\n0.706869 0.901549 0.580734 O\n0.793131 0.401549 0.580734 O\n0.293131 0.098451 0.419266 O\n0.733937 0.616044 0.411763 O\n0.233937 0.883956 0.588237 O\n0.266063 0.383956 0.588237 O\n0.766063 0.116044 0.411763 O\n0.971470 0.682516 0.757143 O\n0.471470 0.817484 0.242857 O\n0.028530 0.317484 0.242857 O\n0.528530 0.182516 0.757143 O\n0.997790 0.804883 0.921608 O\n0.497790 0.695117 0.078392 O\n0.002210 0.195117 0.078392 O\n0.502210 0.304883 0.921608 O\n0.262994 0.583146 0.889941 O\n0.762994 0.916854 0.110059 O\n0.737006 0.416854 0.110059 O\n0.237006 0.083146 0.889941 O\n0.790655 0.559554 0.907509 O\n0.290655 0.940446 0.092491 O\n0.209345 0.440446 0.092491 O\n0.709345 0.059554 0.907509 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P-Sr",
"density": 3.4214364902315317,
"density_atomic": 0.08292754929700634,
"volume": 675.2882543222772,
"volume_molar": 7.261930216256128,
"formula_full": "Na8 Sr4 Mg4 P8 O32",
"formula_reduced": "Na2SrMg(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -391.60384327,
"energy_per_atom": -6.992925772678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.61984327,
"band_gap": 4.996499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.982000Z",
"spacegroup": 14
},
{
"id": "mp-690382",
"created_at": "2022-09-04T14:42:26.813141Z",
"structure_string": "Na18 Mg6 Zr6 P18 O72\n1.0\n9.069827 0.000000 0.000000\n-4.520653 7.874029 0.000000\n-0.035455 -0.079427 22.205031\nNa Mg Zr P O\n18 6 6 18 72\ndirect\n0.665094 0.324885 0.672655 Na\n0.119500 0.222198 0.871137 Na\n0.339095 0.683207 0.832320 Na\n0.545256 0.085923 0.793950 Na\n0.343653 0.667644 0.339039 Na\n0.081688 0.542565 0.708393 Na\n0.038047 0.724972 0.917752 Na\n0.783850 0.568304 0.534838 Na\n0.006736 0.017791 0.498653 Na\n0.210994 0.416144 0.459925 Na\n0.749781 0.883793 0.372394 Na\n0.709380 0.038748 0.584118 Na\n0.904328 0.431651 0.296597 Na\n0.466079 0.915468 0.204292 Na\n0.686029 0.323425 0.165135 Na\n0.895874 0.778782 0.120636 Na\n0.401915 0.185910 0.036388 Na\n0.364780 0.355292 0.256525 Na\n0.129511 0.866830 0.781527 Mg\n0.868999 0.128701 0.715966 Mg\n0.867492 0.137617 0.214098 Mg\n0.795185 0.198106 0.448995 Mg\n0.531916 0.460851 0.383646 Mg\n0.197602 0.801271 0.048897 Mg\n0.805809 0.180214 0.954846 Zr\n0.533888 0.479362 0.880415 Zr\n0.470558 0.523028 0.621522 Zr\n0.199499 0.815338 0.548522 Zr\n0.141422 0.868945 0.287223 Zr\n0.463782 0.531285 0.116375 Zr\n0.802868 0.901946 0.844000 P\n0.289258 0.288000 0.750613 P\n0.233537 0.479018 0.982632 P\n0.433818 0.866599 0.683226 P\n0.371167 0.037316 0.915115 P\n0.473560 0.238409 0.513418 P\n0.870572 0.429930 0.819097 P\n0.955773 0.622619 0.416525 P\n0.902232 0.804206 0.651713 P\n0.093607 0.206555 0.348633 P\n0.033015 0.372186 0.582728 P\n0.126902 0.568889 0.181108 P\n0.534819 0.763642 0.484976 P\n0.621888 0.965885 0.085956 P\n0.571556 0.137492 0.317789 P\n0.766743 0.525621 0.015511 P\n0.701660 0.706495 0.250158 P\n0.196914 0.097339 0.152337 P\n0.714792 0.454038 0.834143 O\n0.671132 0.545075 0.960675 O\n0.839178 0.010756 0.902953 O\n0.386974 0.215001 0.902869 O\n0.772660 0.992095 0.791659 O\n0.633774 0.731030 0.855246 O\n0.418541 0.373204 0.697472 O\n0.366321 0.412695 0.806273 O\n0.336438 0.503651 0.923412 O\n0.459963 0.712795 0.668932 O\n0.603230 0.034901 0.687910 O\n0.556351 0.073729 0.925187 O\n0.118924 0.277966 0.737637 O\n0.379447 0.786673 0.500596 O\n0.067117 0.306647 0.974061 O\n0.205704 0.627467 0.992740 O\n0.326893 0.824112 0.740795 O\n0.337061 0.880241 0.627061 O\n0.299251 0.918165 0.859942 O\n0.511403 0.343424 0.574000 O\n0.051620 0.549280 0.568528 O\n0.259464 0.961202 0.970703 O\n0.446347 0.334628 0.462536 O\n0.302400 0.067785 0.523149 O\n0.035415 0.602704 0.812370 O\n0.891777 0.335284 0.873432 O\n0.078444 0.700314 0.361021 O\n0.280431 0.120093 0.765279 O\n0.824502 0.325117 0.760068 O\n0.036547 0.747690 0.471287 O\n0.997661 0.775888 0.702740 O\n0.998477 0.831596 0.589356 O\n0.118921 0.050123 0.333037 O\n0.268994 0.369395 0.356800 O\n0.956166 0.875735 0.837094 O\n0.216884 0.406276 0.595584 O\n0.784263 0.610935 0.404315 O\n0.045045 0.119054 0.166078 O\n0.732243 0.629245 0.640502 O\n0.866107 0.950370 0.658716 O\n0.991828 0.159210 0.408070 O\n0.002388 0.231158 0.294885 O\n0.964405 0.250955 0.528019 O\n0.178439 0.677521 0.241398 O\n0.720352 0.879674 0.236858 O\n0.916359 0.299749 0.638033 O\n0.110239 0.668884 0.129649 O\n0.963168 0.401610 0.193555 O\n0.700796 0.935714 0.479429 O\n0.556093 0.666787 0.539247 O\n0.742197 0.035572 0.031175 O\n0.944216 0.451463 0.428906 O\n0.490734 0.660033 0.425998 O\n0.699278 0.079756 0.141456 O\n0.665168 0.109869 0.370142 O\n0.670385 0.171510 0.257508 O\n0.778330 0.363770 0.004581 O\n0.936709 0.687068 0.023653 O\n0.625167 0.210046 0.505538 O\n0.881443 0.726052 0.261935 O\n0.447202 0.944720 0.073535 O\n0.398405 0.962938 0.308130 O\n0.537047 0.285493 0.327514 O\n0.654548 0.488906 0.073800 O\n0.627941 0.581419 0.194475 O\n0.581054 0.624750 0.304213 O\n0.367061 0.273779 0.145557 O\n0.233661 0.015271 0.208950 O\n0.601960 0.785452 0.099565 O\n0.170632 0.993230 0.095449 O\n0.330801 0.453087 0.036649 O\n0.284167 0.541113 0.170322 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Zr",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P-Zr",
"density": 2.949222257364641,
"density_atomic": 0.07567176242289952,
"volume": 1585.7962885728432,
"volume_molar": 7.9582403887260345,
"formula_full": "Na18 Mg6 Zr6 P18 O72",
"formula_reduced": "Na3MgZr(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -890.11800584,
"energy_per_atom": -7.417650048666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -840.65400584,
"band_gap": 3.9455,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.568000Z",
"spacegroup": 1
},
{
"id": "mp-1030794",
"created_at": "2022-09-04T14:39:43.772425Z",
"structure_string": "Rb1 Na1 Mg6 O7\n1.0\n4.244215 0.000000 0.000000\n0.000000 4.244215 0.000000\n0.000000 0.000000 11.407098\nRb Na Mg O\n1 1 6 7\ndirect\n0.000000 0.000000 0.541946 Rb\n0.000000 0.000000 0.017263 Na\n0.500000 0.500000 0.008124 Mg\n0.500000 0.500000 0.403841 Mg\n0.000000 0.500000 0.214000 Mg\n0.000000 0.500000 0.835711 Mg\n0.500000 0.000000 0.214000 Mg\n0.500000 0.000000 0.835711 Mg\n0.000000 0.000000 0.211154 O\n0.000000 0.000000 0.803542 O\n0.500000 0.500000 0.828470 O\n0.000000 0.500000 0.026725 O\n0.000000 0.500000 0.391393 O\n0.500000 0.000000 0.026725 O\n0.500000 0.000000 0.391393 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Rb",
"density": 2.9600317769638127,
"density_atomic": 0.07299974357073216,
"volume": 205.48017385110322,
"volume_molar": 8.249536868804098,
"formula_full": "Rb1 Na1 Mg6 O7",
"formula_reduced": "RbNaMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -79.84520683,
"energy_per_atom": -5.323013788666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.03620683,
"band_gap": 1.0897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0648606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.589000Z",
"spacegroup": 99
},
{
"id": "mp-1039809",
"created_at": "2022-09-04T14:45:00.342064Z",
"structure_string": "Rb1 Na1 Mg30 O31\n1.0\n8.617586 0.000000 0.000000\n0.000000 8.649794 0.000000\n0.000000 0.000000 8.702864\nRb Na Mg O\n1 1 30 31\ndirect\n0.500000 0.991045 0.500000 Rb\n0.000000 0.996711 0.000000 Na\n0.000000 0.978525 0.500000 Mg\n0.500000 0.998502 0.000000 Mg\n0.000000 0.500777 0.000000 Mg\n0.000000 0.519190 0.500000 Mg\n0.500000 0.501038 0.000000 Mg\n0.500000 0.497332 0.500000 Mg\n0.753901 0.002773 0.755381 Mg\n0.753901 0.002773 0.244619 Mg\n0.246099 0.002773 0.755381 Mg\n0.246099 0.002773 0.244619 Mg\n0.750824 0.498387 0.751226 Mg\n0.750824 0.498387 0.248774 Mg\n0.249176 0.498387 0.751226 Mg\n0.249176 0.498387 0.248774 Mg\n0.000000 0.244850 0.773756 Mg\n0.000000 0.244850 0.226244 Mg\n0.500000 0.250910 0.758286 Mg\n0.500000 0.250910 0.241714 Mg\n0.000000 0.753779 0.755245 Mg\n0.000000 0.753779 0.244755 Mg\n0.500000 0.747318 0.755487 Mg\n0.500000 0.747318 0.244513 Mg\n0.747082 0.248840 0.000000 Mg\n0.729597 0.251650 0.500000 Mg\n0.252918 0.248840 0.000000 Mg\n0.270403 0.251650 0.500000 Mg\n0.750162 0.752392 0.000000 Mg\n0.748925 0.742545 0.500000 Mg\n0.249838 0.752392 0.000000 Mg\n0.251075 0.742545 0.500000 Mg\n0.000000 0.264851 0.000000 O\n0.500000 0.259407 0.000000 O\n0.500000 0.275826 0.500000 O\n0.000000 0.734585 0.000000 O\n0.000000 0.747075 0.500000 O\n0.500000 0.742264 0.000000 O\n0.500000 0.715642 0.500000 O\n0.753982 0.251917 0.747776 O\n0.753982 0.251917 0.252224 O\n0.246018 0.251917 0.747776 O\n0.246018 0.251917 0.252224 O\n0.750993 0.750511 0.745591 O\n0.750993 0.750511 0.254409 O\n0.249007 0.750511 0.745591 O\n0.249007 0.750511 0.254409 O\n0.000000 0.004149 0.739847 O\n0.000000 0.004149 0.260153 O\n0.500000 0.003568 0.777188 O\n0.500000 0.003568 0.222812 O\n0.000000 0.492617 0.741952 O\n0.000000 0.492617 0.258048 O\n0.500000 0.498107 0.753552 O\n0.500000 0.498107 0.246448 O\n0.742324 0.001173 0.000000 O\n0.782056 0.022749 0.500000 O\n0.257676 0.001173 0.000000 O\n0.217944 0.022749 0.500000 O\n0.750894 0.500373 0.000000 O\n0.762158 0.491416 0.500000 O\n0.249106 0.500373 0.000000 O\n0.237842 0.491416 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Rb",
"density": 3.4136383148712257,
"density_atomic": 0.09711514475164475,
"volume": 648.7144735366626,
"volume_molar": 6.2010315439477415,
"formula_full": "Rb1 Na1 Mg30 O31",
"formula_reduced": "RbNaMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -383.5662733900001,
"energy_per_atom": -6.088353545873018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.26927339,
"band_gap": 2.1117,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.850000Z",
"spacegroup": 25
},
{
"id": "mp-1034839",
"created_at": "2022-09-04T14:45:12.709994Z",
"structure_string": "Rb1 Na1 Mg14 O15\n1.0\n4.205043 0.000000 0.000000\n0.000000 8.383653 0.000000\n0.000000 0.000000 10.381187\nRb Na Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.053134 Rb\n0.000000 0.000000 0.035976 Na\n0.000000 0.000000 0.476742 Mg\n0.000000 0.500000 0.513304 Mg\n0.500000 0.746114 0.940903 Mg\n0.500000 0.253886 0.940903 Mg\n0.500000 0.763453 0.517633 Mg\n0.500000 0.236547 0.517633 Mg\n0.500000 0.000000 0.797087 Mg\n0.500000 0.500000 0.730120 Mg\n0.500000 0.000000 0.267864 Mg\n0.500000 0.500000 0.317190 Mg\n0.000000 0.729862 0.734366 Mg\n0.000000 0.270138 0.734366 Mg\n0.000000 0.746889 0.303214 Mg\n0.000000 0.253111 0.303214 Mg\n0.000000 0.500000 0.703855 O\n0.000000 0.000000 0.275337 O\n0.000000 0.500000 0.315461 O\n0.500000 0.779202 0.721736 O\n0.500000 0.220798 0.721736 O\n0.500000 0.742561 0.283651 O\n0.500000 0.257439 0.283651 O\n0.500000 0.000000 0.986046 O\n0.500000 0.500000 0.920135 O\n0.500000 0.000000 0.478586 O\n0.500000 0.500000 0.516544 O\n0.000000 0.774646 0.917835 O\n0.000000 0.225354 0.917835 O\n0.000000 0.761834 0.511972 O\n0.000000 0.238166 0.511972 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Rb",
"density": 3.124928897624166,
"density_atomic": 0.08470537001673963,
"volume": 365.97443578693685,
"volume_molar": 7.109514731840371,
"formula_full": "Rb1 Na1 Mg14 O15",
"formula_reduced": "RbNaMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -180.77251144,
"energy_per_atom": -5.831371336774193,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.46751144,
"band_gap": 1.9149000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.423000Z",
"spacegroup": 25
},
{
"id": "mp-1030980",
"created_at": "2022-09-04T14:44:25.368950Z",
"structure_string": "Rb1 Na1 Mg6 O7\n1.0\n4.251041 0.000000 0.000000\n0.000000 4.251041 0.000000\n0.000000 0.000000 11.559671\nRb Na Mg O\n1 1 6 7\ndirect\n0.500000 0.500000 0.966515 Rb\n0.000000 0.000000 0.066234 Na\n0.000000 0.000000 0.496297 Mg\n0.500000 0.500000 0.480531 Mg\n0.000000 0.500000 0.269746 Mg\n0.000000 0.500000 0.670466 Mg\n0.500000 0.000000 0.269746 Mg\n0.500000 0.000000 0.670466 Mg\n0.000000 0.000000 0.679708 O\n0.500000 0.500000 0.307946 O\n0.500000 0.500000 0.681234 O\n0.000000 0.500000 0.106253 O\n0.000000 0.500000 0.489302 O\n0.500000 0.000000 0.106253 O\n0.500000 0.000000 0.489302 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Rb",
"density": 2.9115901188561444,
"density_atomic": 0.07180508456486566,
"volume": 208.89885571333932,
"volume_molar": 8.38678875805773,
"formula_full": "Rb1 Na1 Mg6 O7",
"formula_reduced": "RbNaMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -80.51643711,
"energy_per_atom": -5.367762474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.70743711,
"band_gap": 0.2949999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1262281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.228000Z",
"spacegroup": 99
},
{
"id": "mp-1030758",
"created_at": "2022-09-04T14:47:56.368704Z",
"structure_string": "Rb1 Na1 Mg6 O7\n1.0\n8.561132 0.000000 0.000000\n0.000000 4.635548 0.000000\n0.000000 0.000000 4.635548\nRb Na Mg O\n1 1 6 7\ndirect\n0.026642 0.500000 0.500000 Rb\n0.996608 0.000000 0.000000 Na\n0.498678 -0.000000 -0.000000 Mg\n0.507874 0.500000 0.500000 Mg\n0.249570 0.000000 0.500000 Mg\n0.752338 -0.000000 0.500000 Mg\n0.249570 0.500000 0.000000 Mg\n0.752338 0.500000 -0.000000 Mg\n0.264139 -0.000000 0.000000 O\n0.730446 0.000000 -0.000000 O\n0.731406 0.500000 0.500000 O\n0.008649 0.000000 0.500000 O\n0.486546 0.000000 0.500000 O\n0.008649 0.500000 0.000000 O\n0.486546 0.500000 -0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Rb",
"density": 3.306229066950542,
"density_atomic": 0.08153759562711656,
"volume": 183.9642177897569,
"volume_molar": 7.385722762221414,
"formula_full": "Rb1 Na1 Mg6 O7",
"formula_reduced": "RbNaMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -78.83379432,
"energy_per_atom": -5.255586288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.02479432,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.111494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.992000Z",
"spacegroup": 99
}
]
}