HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12185",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12183",
"results": [
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
"structure_string": "Na16 Cd16 P48 O144\n1.0\n14.915079 0.000000 0.000000\n0.000000 14.920342 0.000000\n0.000000 0.000000 15.016582\nO Na P Cd\n144 16 48 16\ndirect\n0.522847 0.515320 0.653722 O\n0.022847 0.484680 0.846278 O\n0.977153 0.015320 0.346278 O\n0.477153 0.984680 0.153722 O\n0.519027 0.373713 0.739336 O\n0.019027 0.626287 0.760664 O\n0.980973 0.873713 0.260664 O\n0.480973 0.126287 0.239336 O\n0.375920 0.449280 0.697686 O\n0.875920 0.550720 0.802314 O\n0.124080 0.949280 0.302314 O\n0.624080 0.050720 0.197686 O\n0.475846 0.516646 0.821107 O\n0.975846 0.483354 0.678893 O\n0.024154 0.016646 0.178893 O\n0.524154 0.983354 0.321107 O\n0.460481 0.301537 0.877622 O\n0.960481 0.698463 0.622378 O\n0.039519 0.801537 0.122378 O\n0.539519 0.198463 0.377622 O\n0.579977 0.225815 0.778334 O\n0.079977 0.774185 0.721666 O\n0.920023 0.725815 0.221666 O\n0.420023 0.274185 0.278334 O\n0.411798 0.240090 0.731197 O\n0.911798 0.759910 0.768803 O\n0.088202 0.740090 0.268803 O\n0.588202 0.259910 0.231197 O\n0.375670 0.230289 0.004688 O\n0.875670 0.769711 0.495312 O\n0.124330 0.730289 0.995312 O\n0.624330 0.269711 0.504688 O\n0.527655 0.174211 0.974154 O\n0.027655 0.825789 0.525846 O\n0.972345 0.674211 0.025846 O\n0.472345 0.325789 0.474154 O\n0.505111 0.338324 0.031191 O\n0.005111 0.661676 0.468809 O\n0.994889 0.838324 0.968809 O\n0.494889 0.161676 0.531191 O\n0.235383 0.222014 0.092052 O\n0.735383 0.777986 0.407948 O\n0.264617 0.722014 0.907948 O\n0.764617 0.277986 0.592052 O\n0.232265 0.275557 0.926400 O\n0.732265 0.724443 0.573600 O\n0.267735 0.775557 0.073600 O\n0.767735 0.224443 0.426400 O\n0.298355 0.371639 0.053309 O\n0.798355 0.628361 0.446691 O\n0.201645 0.871639 0.946691 O\n0.701645 0.128361 0.553309 O\n0.265856 0.518882 0.124052 O\n0.765856 0.481118 0.375948 O\n0.234144 0.018882 0.875948 O\n0.734144 0.981118 0.624052 O\n0.343737 0.514287 0.977175 O\n0.843737 0.485713 0.522825 O\n0.156263 0.014287 0.022825 O\n0.656263 0.985713 0.477175 O\n0.174395 0.472749 0.988879 O\n0.674395 0.527251 0.511121 O\n0.325605 0.972749 0.011121 O\n0.825605 0.027251 0.488879 O\n0.127436 0.458041 0.196549 O\n0.627436 0.541959 0.303451 O\n0.372564 0.958041 0.803451 O\n0.872564 0.041959 0.696549 O\n0.223235 0.582748 0.269842 O\n0.723235 0.417252 0.230158 O\n0.276765 0.082748 0.730158 O\n0.776765 0.917252 0.769842 O\n0.275598 0.416081 0.259635 O\n0.775598 0.583919 0.240365 O\n0.224402 0.916081 0.740365 O\n0.724402 0.083919 0.759635 O\n0.027081 0.514300 0.324351 O\n0.527081 0.485700 0.175649 O\n0.472919 0.014300 0.675649 O\n0.972919 0.985700 0.824351 O\n0.977284 0.518447 0.157489 O\n0.477284 0.481553 0.342511 O\n0.522716 0.018447 0.842511 O\n0.022716 0.981553 0.657489 O\n0.987702 0.373925 0.237228 O\n0.487702 0.626075 0.262772 O\n0.512298 0.873925 0.762772 O\n0.012298 0.126075 0.737228 O\n0.921065 0.229101 0.278418 O\n0.421065 0.770899 0.221582 O\n0.578935 0.729101 0.721582 O\n0.078935 0.270899 0.778418 O\n0.087867 0.236060 0.225551 O\n0.587867 0.763940 0.274449 O\n0.412133 0.736060 0.774449 O\n0.912133 0.263940 0.725551 O\n0.047724 0.297684 0.374173 O\n0.547724 0.702316 0.125827 O\n0.452276 0.797684 0.625827 O\n0.952276 0.202316 0.874173 O\n0.982611 0.342786 0.520893 O\n0.482611 0.657214 0.979107 O\n0.517389 0.842786 0.479107 O\n0.017389 0.157214 0.020893 O\n0.982333 0.173905 0.474990 O\n0.482333 0.826095 0.025010 O\n0.517667 0.673905 0.525010 O\n0.017667 0.326095 0.974990 O\n0.124679 0.257224 0.516523 O\n0.624679 0.742776 0.983477 O\n0.375321 0.757224 0.483477 O\n0.875321 0.242776 0.016523 O\n0.208549 0.126819 0.450216 O\n0.708549 0.873181 0.049784 O\n0.291451 0.626819 0.549784 O\n0.791451 0.373181 0.950216 O\n0.274980 0.225695 0.575623 O\n0.774980 0.774305 0.924377 O\n0.225020 0.725695 0.424377 O\n0.725020 0.274305 0.075623 O\n0.256632 0.280146 0.410861 O\n0.756632 0.719854 0.089139 O\n0.243368 0.780146 0.589139 O\n0.743368 0.219854 0.910861 O\n0.332233 0.029369 0.521918 O\n0.832233 0.970631 0.978082 O\n0.167767 0.529369 0.478082 O\n0.667767 0.470631 0.021918 O\n0.165166 0.977661 0.510404 O\n0.665166 0.022339 0.989596 O\n0.334834 0.477661 0.489596 O\n0.834834 0.522339 0.010404 O\n0.268713 0.989631 0.375483 O\n0.768713 0.010369 0.124517 O\n0.231287 0.489631 0.624517 O\n0.731287 0.510369 0.875483 O\n0.221556 0.075513 0.236794 O\n0.721556 0.924487 0.263206 O\n0.278444 0.575513 0.763206 O\n0.778444 0.424487 0.736794 O\n0.269779 0.907316 0.231945 O\n0.769779 0.092684 0.268055 O\n0.230221 0.407316 0.768055 O\n0.730221 0.592684 0.731945 O\n0.993673 0.998964 0.004013 Na\n0.493673 0.001036 0.495987 Na\n0.506327 0.498964 0.995987 Na\n0.006327 0.501036 0.504013 Na\n0.004484 0.504921 0.002034 Na\n0.504484 0.495079 0.497966 Na\n0.495516 1.004921 0.997966 Na\n0.995516 -0.004921 0.502034 Na\n0.743753 0.256186 0.749942 Na\n0.243753 0.743814 0.750058 Na\n0.756247 0.756186 0.250058 Na\n0.256247 0.243814 0.249942 Na\n0.741004 0.754613 0.754879 Na\n0.241004 0.245387 0.745121 Na\n0.758996 0.254613 0.245121 Na\n0.258996 0.745387 0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
"nsites": 224,
"nelements": 4,
"elements": [
"O",
"Na",
"P",
"Cd"
],
"chemical_system": "Cd-Na-O-P",
"density": 2.9600981846533267,
"density_atomic": 0.06703052028069988,
"volume": 3341.761320991811,
"volume_molar": 8.984177259525103,
"formula_full": "Na16 Cd16 P48 O144",
"formula_reduced": "NaCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1573.43996388,
"energy_per_atom": -7.024285553035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1474.51196388,
"band_gap": 4.6856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.242000Z",
"spacegroup": 19
},
{
"id": "mp-646122",
"created_at": "2022-09-04T14:42:22.485765Z",
"structure_string": "C160 Cl24\n1.0\n5.604583 10.554887 0.000000\n-5.604583 10.554887 0.000000\n0.000000 6.042649 20.738995\nC Cl\n160 24\ndirect\n0.295253 0.411267 0.869844 C\n0.545012 0.755545 0.562676 C\n0.561928 0.802199 0.668010 C\n0.362884 0.581962 0.235642 C\n0.979189 0.956502 0.274018 C\n0.943971 0.879039 0.753482 C\n0.982532 0.964402 0.636644 C\n0.665144 0.437399 0.435314 C\n0.449700 0.255219 0.156917 C\n0.879039 0.943971 0.253482 C\n0.775548 0.940464 0.301092 C\n0.460440 0.953869 0.652523 C\n0.981534 0.852725 0.687901 C\n0.628414 0.018838 0.394950 C\n0.386258 0.950374 0.775766 C\n0.852725 0.981534 0.187901 C\n0.282583 0.702756 0.538626 C\n0.827854 0.034279 0.435462 C\n0.367783 0.754070 0.527646 C\n0.722159 0.033164 0.173186 C\n0.704747 0.588733 0.130156 C\n0.018838 0.628414 0.894950 C\n0.437399 0.665144 0.935314 C\n0.411267 0.295253 0.369844 C\n0.231435 0.055157 0.632354 C\n0.090875 0.911615 0.921560 C\n0.944843 0.768565 0.867646 C\n0.894831 0.412305 0.061439 C\n0.034279 0.827854 0.935462 C\n0.370204 0.389757 0.174621 C\n0.525919 0.657536 0.224739 C\n0.645159 0.467743 0.623707 C\n0.312104 0.907071 0.895999 C\n0.588733 0.704747 0.630156 C\n0.637116 0.418038 0.764358 C\n0.757498 0.599519 0.229196 C\n0.907071 0.312104 0.395999 C\n0.354841 0.532257 0.376293 C\n0.503336 0.670075 0.545084 C\n0.997681 0.643261 0.786758 C\n0.329925 0.496664 0.954916 C\n0.549044 0.226419 0.104256 C\n0.039877 0.028918 0.161107 C\n0.152598 0.464535 0.716459 C\n0.371586 0.981162 0.605050 C\n0.909125 0.088385 0.078440 C\n0.418038 0.637116 0.264358 C\n0.448584 0.462573 0.427754 C\n0.889753 0.311012 0.039609 C\n0.651816 0.619788 0.756437 C\n0.505128 0.613865 0.361610 C\n0.531680 0.518016 0.419204 C\n0.140896 0.781420 0.564370 C\n0.224452 0.059536 0.698908 C\n0.400481 0.242502 0.270804 C\n0.255219 0.449700 0.656917 C\n0.454988 0.244455 0.437324 C\n0.277841 0.966836 0.826814 C\n0.197801 0.438072 0.831990 C\n0.950374 0.386258 0.275766 C\n0.960123 0.971082 0.838893 C\n0.859104 0.218580 0.435630 C\n0.773581 0.450956 0.395744 C\n0.617256 0.409626 0.830997 C\n0.386135 0.494872 0.138390 C\n0.033164 0.722159 0.673186 C\n0.450956 0.773581 0.895744 C\n0.687896 0.092929 0.104001 C\n0.147275 0.018466 0.812099 C\n0.539560 0.046131 0.347477 C\n0.562601 0.334856 0.064686 C\n0.971082 0.960123 0.338893 C\n0.532257 0.354841 0.876293 C\n0.981162 0.371586 0.105050 C\n0.133134 0.046842 0.613869 C\n0.348184 0.380212 0.243563 C\n0.438072 0.197801 0.331990 C\n0.342464 0.474081 0.275261 C\n0.226419 0.549044 0.604256 C\n0.412305 0.894831 0.561439 C\n0.550300 0.744781 0.843083 C\n0.043498 0.020811 0.225982 C\n0.781420 0.140897 0.064370 C\n0.496664 0.329925 0.454916 C\n0.551416 0.537427 0.572246 C\n0.494872 0.386135 0.638390 C\n0.055157 0.231435 0.132354 C\n0.334856 0.562601 0.564686 C\n0.956502 0.979189 0.774018 C\n0.911615 0.090875 0.421560 C\n0.657536 0.525919 0.724739 C\n0.537427 0.551416 0.072246 C\n0.632217 0.245930 0.472354 C\n0.028918 0.039877 0.661107 C\n0.046842 0.133134 0.113869 C\n0.467743 0.645159 0.123707 C\n0.847402 0.535465 0.283541 C\n0.020811 0.043498 0.725982 C\n0.088385 0.909125 0.578440 C\n0.002319 0.356739 0.213242 C\n0.568715 0.635434 0.158502 C\n0.046131 0.539560 0.847477 C\n0.431285 0.364566 0.841498 C\n0.389757 0.370204 0.674621 C\n0.242502 0.400481 0.770804 C\n0.940464 0.775548 0.801092 C\n0.092929 0.687896 0.604001 C\n0.218580 0.859104 0.935630 C\n0.613742 0.049626 0.224234 C\n0.581962 0.362884 0.735642 C\n0.380212 0.348184 0.743563 C\n0.049626 0.613742 0.724234 C\n0.468320 0.481984 0.580796 C\n0.643261 0.997681 0.286758 C\n0.610243 0.629796 0.325379 C\n0.619788 0.651816 0.256437 C\n0.382744 0.590374 0.169003 C\n0.966836 0.277841 0.326814 C\n0.953869 0.460440 0.152523 C\n0.744781 0.550300 0.343083 C\n0.110247 0.688988 0.960391 C\n0.866866 0.953158 0.386131 C\n0.717417 0.297244 0.461374 C\n0.311012 0.889753 0.539609 C\n0.518016 0.531680 0.919204 C\n0.462573 0.448584 0.927754 C\n0.120961 0.056029 0.746518 C\n0.755545 0.545012 0.062676 C\n0.017468 0.035598 0.363356 C\n0.464535 0.152598 0.216459 C\n0.802199 0.561928 0.168010 C\n0.629796 0.610243 0.825379 C\n0.245930 0.632217 0.972354 C\n0.172146 0.965721 0.564538 C\n0.474081 0.342464 0.775261 C\n0.965721 0.172146 0.064538 C\n0.670075 0.503336 0.045084 C\n0.018466 0.147275 0.312099 C\n0.535465 0.847402 0.783541 C\n0.953158 0.866866 0.886131 C\n0.244455 0.454988 0.937324 C\n0.409626 0.617256 0.330997 C\n0.105169 0.587695 0.938561 C\n0.587695 0.105169 0.438561 C\n0.590374 0.382744 0.669003 C\n0.613865 0.505128 0.861610 C\n0.688988 0.110247 0.460391 C\n0.754070 0.367783 0.027646 C\n0.364566 0.431285 0.341498 C\n0.964402 0.982532 0.136644 C\n0.056029 0.120961 0.246518 C\n0.768565 0.944843 0.367646 C\n0.599519 0.757498 0.729196 C\n0.635434 0.568715 0.658502 C\n0.481984 0.468320 0.080796 C\n0.702756 0.282583 0.038626 C\n0.035598 0.017468 0.863356 C\n0.059536 0.224452 0.198908 C\n0.297244 0.717417 0.961374 C\n0.356739 0.002319 0.713242 C\n0.379403 0.065858 0.214710 Cl\n0.824840 0.366055 0.587882 Cl\n0.751410 0.688642 0.004931 Cl\n0.248590 0.311358 0.995069 Cl\n0.697052 0.962910 0.068382 Cl\n0.922178 0.189678 0.887140 Cl\n0.065858 0.379403 0.714710 Cl\n0.688642 0.751410 0.504931 Cl\n0.962910 0.697052 0.568382 Cl\n0.302948 0.037090 0.931618 Cl\n0.453221 0.953181 0.376608 Cl\n0.546779 0.046819 0.623392 Cl\n0.633945 0.175160 0.912118 Cl\n0.810322 0.077822 0.612860 Cl\n0.037090 0.302948 0.431618 Cl\n0.934142 0.620597 0.285290 Cl\n0.953181 0.453221 0.876608 Cl\n0.175160 0.633945 0.412118 Cl\n0.189678 0.922178 0.387140 Cl\n0.311358 0.248590 0.495069 Cl\n0.046819 0.546779 0.123392 Cl\n0.366055 0.824840 0.087882 Cl\n0.620597 0.934142 0.785290 Cl\n0.077822 0.810322 0.112860 Cl\n",
"nsites": 184,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8763731695732895,
"density_atomic": 0.07498997816775722,
"volume": 2453.6612024126825,
"volume_molar": 8.030594096891319,
"formula_full": "C160 Cl24",
"formula_reduced": "C20Cl3",
"formula_anonymous": "A3B20",
"energy": -1490.46355708,
"energy_per_atom": -8.100345418913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1475.72755708,
"band_gap": 1.2382,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.291000Z",
"spacegroup": 15
},
{
"id": "mp-16464",
"created_at": "2022-09-04T14:47:11.142943Z",
"structure_string": "Cs12 In12 P48 O144\n1.0\n15.192135 0.000000 0.000000\n0.000000 15.192135 0.000000\n0.000000 0.000000 15.192135\nO P In Cs\n144 48 12 12\ndirect\n0.004961 0.323874 0.320805 O\n0.320805 0.004961 0.323874 O\n0.323874 0.320805 0.004961 O\n0.176126 0.679195 0.504961 O\n0.820805 0.495039 0.676126 O\n0.676126 0.820805 0.495039 O\n0.179195 0.995039 0.823874 O\n0.679195 0.504961 0.176126 O\n0.823874 0.179195 0.995039 O\n0.504961 0.176126 0.679195 O\n0.995039 0.823874 0.179195 O\n0.495039 0.676126 0.820805 O\n0.995039 0.676126 0.679195 O\n0.679195 0.995039 0.676126 O\n0.676126 0.679195 0.995039 O\n0.823874 0.320805 0.495039 O\n0.179195 0.504961 0.323874 O\n0.323874 0.179195 0.504961 O\n0.820805 0.004961 0.176126 O\n0.320805 0.495039 0.823874 O\n0.176126 0.820805 0.004961 O\n0.495039 0.823874 0.320805 O\n0.004961 0.176126 0.820805 O\n0.504961 0.323874 0.179195 O\n0.943143 0.222127 0.438753 O\n0.438753 0.943143 0.222127 O\n0.222127 0.438753 0.943143 O\n0.277873 0.561247 0.443143 O\n0.938753 0.556857 0.777873 O\n0.777873 0.938753 0.556857 O\n0.061247 0.056857 0.722127 O\n0.561247 0.443143 0.277873 O\n0.722127 0.061247 0.056857 O\n0.443143 0.277873 0.561247 O\n0.056857 0.722127 0.061247 O\n0.556857 0.777873 0.938753 O\n0.056857 0.777873 0.561247 O\n0.561247 0.056857 0.777873 O\n0.777873 0.561247 0.056857 O\n0.722127 0.438753 0.556857 O\n0.061247 0.443143 0.222127 O\n0.222127 0.061247 0.443143 O\n0.938753 0.943143 0.277873 O\n0.438753 0.556857 0.722127 O\n0.277873 0.938753 0.943143 O\n0.556857 0.722127 0.438753 O\n0.943143 0.277873 0.938753 O\n0.443143 0.222127 0.061247 O\n0.011587 0.157004 0.303520 O\n0.303520 0.011587 0.157004 O\n0.157004 0.303520 0.011587 O\n0.342996 0.696480 0.511587 O\n0.803520 0.488413 0.842996 O\n0.842996 0.803520 0.488413 O\n0.196480 0.988413 0.657004 O\n0.696480 0.511587 0.342996 O\n0.657004 0.196480 0.988413 O\n0.511587 0.342996 0.696480 O\n0.988413 0.657004 0.196480 O\n0.488413 0.842996 0.803520 O\n0.988413 0.842996 0.696480 O\n0.696480 0.988413 0.842996 O\n0.842996 0.696480 0.988413 O\n0.657004 0.303520 0.488413 O\n0.196480 0.511587 0.157004 O\n0.157004 0.196480 0.511587 O\n0.803520 0.011587 0.342996 O\n0.303520 0.488413 0.657004 O\n0.342996 0.803520 0.011587 O\n0.488413 0.657004 0.303520 O\n0.011587 0.342996 0.803520 O\n0.511587 0.157004 0.196480 O\n0.861091 0.240494 0.296212 O\n0.296212 0.861091 0.240494 O\n0.240494 0.296212 0.861091 O\n0.259506 0.703788 0.361091 O\n0.796212 0.638909 0.759506 O\n0.759506 0.796212 0.638909 O\n0.203788 0.138909 0.740494 O\n0.703788 0.361091 0.259506 O\n0.740494 0.203788 0.138909 O\n0.361091 0.259506 0.703788 O\n0.138909 0.740494 0.203788 O\n0.638909 0.759506 0.796212 O\n0.138909 0.759506 0.703788 O\n0.703788 0.138909 0.759506 O\n0.759506 0.703788 0.138909 O\n0.740494 0.296212 0.638909 O\n0.203788 0.361091 0.240494 O\n0.240494 0.203788 0.361091 O\n0.796212 0.861091 0.259506 O\n0.296212 0.638909 0.740494 O\n0.259506 0.796212 0.861091 O\n0.638909 0.740494 0.296212 O\n0.861091 0.259506 0.796212 O\n0.361091 0.240494 0.203788 O\n0.978230 0.484392 0.361352 O\n0.361352 0.978230 0.484392 O\n0.484392 0.361352 0.978230 O\n0.015608 0.638648 0.478230 O\n0.861352 0.521770 0.515608 O\n0.515608 0.861352 0.521770 O\n0.138648 0.021770 0.984392 O\n0.638648 0.478230 0.015608 O\n0.984392 0.138648 0.021770 O\n0.478230 0.015608 0.638648 O\n0.021770 0.984392 0.138648 O\n0.521770 0.515608 0.861352 O\n0.021770 0.515608 0.638648 O\n0.638648 0.021770 0.515608 O\n0.515608 0.638648 0.021770 O\n0.984392 0.361352 0.521770 O\n0.138648 0.478230 0.484392 O\n0.484392 0.138648 0.478230 O\n0.861352 0.978230 0.015608 O\n0.361352 0.521770 0.984392 O\n0.015608 0.861352 0.978230 O\n0.521770 0.984392 0.361352 O\n0.978230 0.015608 0.861352 O\n0.478230 0.484392 0.138648 O\n0.899903 0.420678 0.228121 O\n0.228121 0.899903 0.420678 O\n0.420678 0.228121 0.899903 O\n0.079322 0.771879 0.399903 O\n0.728121 0.600097 0.579322 O\n0.579322 0.728121 0.600097 O\n0.271879 0.100097 0.920678 O\n0.771879 0.399903 0.079322 O\n0.920678 0.271879 0.100097 O\n0.399903 0.079322 0.771879 O\n0.100097 0.920678 0.271879 O\n0.600097 0.579322 0.728121 O\n0.100097 0.579322 0.771879 O\n0.771879 0.100097 0.579322 O\n0.579322 0.771879 0.100097 O\n0.920678 0.228121 0.600097 O\n0.271879 0.399903 0.420678 O\n0.420678 0.271879 0.399903 O\n0.728121 0.899903 0.079322 O\n0.228121 0.600097 0.920678 O\n0.079322 0.728121 0.899903 O\n0.600097 0.920678 0.228121 O\n0.899903 0.079322 0.728121 O\n0.399903 0.420678 0.271879 O\n0.953849 0.229481 0.332247 P\n0.332247 0.953849 0.229481 P\n0.229481 0.332247 0.953849 P\n0.270519 0.667753 0.453849 P\n0.832247 0.546151 0.770519 P\n0.770519 0.832247 0.546151 P\n0.167753 0.046151 0.729481 P\n0.667753 0.453849 0.270519 P\n0.729481 0.167753 0.046151 P\n0.453849 0.270519 0.667753 P\n0.046151 0.729481 0.167753 P\n0.546151 0.770519 0.832247 P\n0.046151 0.770519 0.667753 P\n0.667753 0.046151 0.770519 P\n0.770519 0.667753 0.046151 P\n0.729481 0.332247 0.546151 P\n0.167753 0.453849 0.229481 P\n0.229481 0.167753 0.453849 P\n0.832247 0.953849 0.270519 P\n0.332247 0.546151 0.729481 P\n0.270519 0.832247 0.953849 P\n0.546151 0.729481 0.332247 P\n0.953849 0.270519 0.832247 P\n0.453849 0.229481 0.167753 P\n0.980702 0.420478 0.285713 P\n0.285713 0.980702 0.420478 P\n0.420478 0.285713 0.980702 P\n0.079522 0.714287 0.480702 P\n0.785713 0.519298 0.579522 P\n0.579522 0.785713 0.519298 P\n0.214287 0.019298 0.920478 P\n0.714287 0.480702 0.079522 P\n0.920478 0.214287 0.019298 P\n0.480702 0.079522 0.714287 P\n0.019298 0.920478 0.214287 P\n0.519298 0.579522 0.785713 P\n0.019298 0.579522 0.714287 P\n0.714287 0.019298 0.579522 P\n0.579522 0.714287 0.019298 P\n0.920478 0.285713 0.519298 P\n0.214287 0.480702 0.420478 P\n0.420478 0.214287 0.480702 P\n0.785713 0.980702 0.079522 P\n0.285713 0.519298 0.920478 P\n0.079522 0.785713 0.980702 P\n0.519298 0.920478 0.285713 P\n0.980702 0.079522 0.785713 P\n0.480702 0.420478 0.214287 P\n0.814575 0.314575 0.185425 In\n0.185425 0.814575 0.314575 In\n0.314575 0.185425 0.814575 In\n0.685425 0.685425 0.685425 In\n0.185425 0.685425 0.814575 In\n0.814575 0.185425 0.685425 In\n0.685425 0.814575 0.185425 In\n0.314575 0.314575 0.314575 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.159088 0.159088 0.159088 Cs\n0.340912 0.840912 0.659088 Cs\n0.659088 0.340912 0.840912 Cs\n0.840912 0.659088 0.340912 Cs\n0.840912 0.840912 0.840912 Cs\n0.659088 0.159088 0.340912 Cs\n0.340912 0.659088 0.159088 Cs\n0.159088 0.340912 0.659088 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n",
"nsites": 216,
"nelements": 4,
"elements": [
"O",
"P",
"In",
"Cs"
],
"chemical_system": "Cs-In-O-P",
"density": 3.2029753942522228,
"density_atomic": 0.06160235544100116,
"volume": 3506.359431448545,
"volume_molar": 9.7758287274707,
"formula_full": "Cs12 In12 P48 O144",
"formula_reduced": "CsIn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1576.14421453,
"energy_per_atom": -7.296963956157407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1477.21621453,
"band_gap": 4.452999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.416000Z",
"spacegroup": 205
},
{
"id": "mp-1200006",
"created_at": "2022-09-04T14:42:46.383070Z",
"structure_string": "Ag16 H128 C48 S32 N16 O48\n1.0\n9.264681 0.000000 0.000000\n-0.000000 17.220560 0.000000\n0.000000 0.000000 21.866226\nAg H C S N O\n16 128 48 32 16 48\ndirect\n0.587237 0.759015 0.470613 Ag\n0.087237 0.740985 0.529387 Ag\n0.412763 0.259015 0.029387 Ag\n0.912763 0.240985 0.970613 Ag\n0.412763 0.240985 0.529387 Ag\n0.912763 0.259015 0.470613 Ag\n0.587237 0.740985 0.970613 Ag\n0.087237 0.759015 0.029387 Ag\n0.466626 0.759149 0.670307 Ag\n0.966626 0.740851 0.329693 Ag\n0.533374 0.259149 0.829693 Ag\n0.033374 0.240851 0.170307 Ag\n0.533374 0.240851 0.329693 Ag\n0.033374 0.259149 0.670307 Ag\n0.466626 0.740851 0.170307 Ag\n0.966626 0.759149 0.829693 Ag\n0.437623 0.581406 0.748346 H\n0.937623 0.918594 0.251654 H\n0.562377 0.081406 0.751654 H\n0.062377 0.418594 0.248346 H\n0.562377 0.418594 0.251654 H\n0.062377 0.081406 0.748346 H\n0.437623 0.918594 0.248346 H\n0.937623 0.581406 0.751654 H\n0.565478 0.556696 0.689463 H\n0.065478 0.943304 0.310537 H\n0.434522 0.056696 0.810537 H\n0.934522 0.443304 0.189463 H\n0.434522 0.443304 0.310537 H\n0.934522 0.056696 0.689463 H\n0.565478 0.943304 0.189463 H\n0.065478 0.556696 0.810537 H\n0.608547 0.538143 0.767414 H\n0.108547 0.961857 0.232586 H\n0.391453 0.038143 0.732586 H\n0.891453 0.461857 0.267414 H\n0.391453 0.461857 0.232586 H\n0.891453 0.038143 0.767414 H\n0.608547 0.961857 0.267414 H\n0.108547 0.538143 0.732586 H\n0.568538 0.770372 0.809687 H\n0.068538 0.729628 0.190313 H\n0.431462 0.270372 0.690313 H\n0.931462 0.229628 0.309687 H\n0.431462 0.229628 0.190313 H\n0.931462 0.270372 0.809687 H\n0.568538 0.729628 0.309687 H\n0.068538 0.770372 0.690313 H\n0.486683 0.679061 0.827404 H\n0.986683 0.820939 0.172596 H\n0.513317 0.179061 0.672596 H\n0.013317 0.320939 0.327404 H\n0.513317 0.320939 0.172596 H\n0.013317 0.179061 0.827404 H\n0.486683 0.820939 0.327404 H\n0.986683 0.679061 0.672596 H\n0.625865 0.955028 0.540734 H\n0.125865 0.544972 0.459266 H\n0.374135 0.455028 0.959266 H\n0.874135 0.044972 0.040734 H\n0.374135 0.044972 0.459266 H\n0.874135 0.455028 0.540734 H\n0.625865 0.544972 0.040734 H\n0.125865 0.955028 0.959266 H\n0.441658 0.930685 0.557622 H\n0.941658 0.569315 0.442378 H\n0.558342 0.430685 0.942378 H\n0.058342 0.069315 0.057622 H\n0.558342 0.069315 0.442378 H\n0.058342 0.430685 0.557622 H\n0.441658 0.569315 0.057622 H\n0.941658 0.930685 0.942378 H\n0.564608 0.953265 0.619030 H\n0.064608 0.546735 0.380970 H\n0.435392 0.453265 0.880970 H\n0.935392 0.046735 0.119030 H\n0.435392 0.046735 0.380970 H\n0.935392 0.453265 0.619030 H\n0.564608 0.546735 0.119030 H\n0.064608 0.953265 0.880970 H\n0.560190 0.584338 0.385008 H\n0.060190 0.915662 0.614992 H\n0.439810 0.084338 0.114992 H\n0.939810 0.415662 0.885008 H\n0.439810 0.415662 0.614992 H\n0.939810 0.084338 0.385008 H\n0.560190 0.915662 0.885008 H\n0.060190 0.584338 0.114992 H\n0.590430 0.553212 0.461591 H\n0.090430 0.946788 0.538409 H\n0.409570 0.053212 0.038409 H\n0.909570 0.446788 0.961591 H\n0.409570 0.446788 0.538409 H\n0.909570 0.053212 0.461591 H\n0.590430 0.946788 0.961591 H\n0.090430 0.553212 0.038409 H\n0.437581 0.515878 0.420684 H\n0.937581 0.984122 0.579316 H\n0.562419 0.015878 0.079316 H\n0.062419 0.484122 0.920684 H\n0.562419 0.484122 0.579316 H\n0.062419 0.015878 0.420684 H\n0.437581 0.984122 0.920684 H\n0.937581 0.515878 0.079316 H\n0.292450 0.627817 0.361590 H\n0.792450 0.872183 0.638410 H\n0.707550 0.127817 0.138410 H\n0.207550 0.372183 0.861590 H\n0.707550 0.372183 0.638410 H\n0.207550 0.127817 0.361590 H\n0.292450 0.872183 0.861590 H\n0.792450 0.627817 0.138410 H\n0.309206 0.727851 0.380068 H\n0.809206 0.772149 0.619932 H\n0.690794 0.227851 0.119932 H\n0.190794 0.272149 0.880068 H\n0.690794 0.272149 0.619932 H\n0.190794 0.227851 0.380068 H\n0.309206 0.772149 0.880068 H\n0.809206 0.727851 0.119932 H\n0.624939 0.932603 0.388063 H\n0.124939 0.567397 0.611937 H\n0.375061 0.432603 0.111937 H\n0.875061 0.067397 0.888063 H\n0.375061 0.067397 0.611937 H\n0.875061 0.432603 0.388063 H\n0.624939 0.567397 0.888063 H\n0.124939 0.932603 0.111937 H\n0.804614 0.920359 0.417716 H\n0.304614 0.579641 0.582284 H\n0.195386 0.420359 0.082284 H\n0.695386 0.079641 0.917716 H\n0.195386 0.079641 0.582284 H\n0.695386 0.420359 0.417716 H\n0.804614 0.579641 0.917716 H\n0.304614 0.920359 0.082284 H\n0.778872 0.934286 0.337437 H\n0.278872 0.565714 0.662563 H\n0.221128 0.434286 0.162563 H\n0.721128 0.065714 0.837437 H\n0.221128 0.065714 0.662563 H\n0.721128 0.434286 0.337437 H\n0.778872 0.565714 0.837437 H\n0.278872 0.934286 0.162563 H\n0.586696 0.707562 0.812674 C\n0.086696 0.792438 0.187326 C\n0.413304 0.207562 0.687326 C\n0.913304 0.292438 0.312674 C\n0.413304 0.292438 0.187326 C\n0.913304 0.207562 0.812674 C\n0.586696 0.792438 0.312674 C\n0.086696 0.707562 0.687326 C\n0.283008 0.670545 0.398601 C\n0.783008 0.829455 0.601399 C\n0.716992 0.170545 0.101399 C\n0.216992 0.329455 0.898601 C\n0.716992 0.329455 0.601399 C\n0.216992 0.170545 0.398601 C\n0.283008 0.829455 0.898601 C\n0.783008 0.670545 0.101399 C\n0.552253 0.577774 0.736422 C\n0.052253 0.922226 0.263578 C\n0.447747 0.077774 0.763578 C\n0.947747 0.422226 0.236422 C\n0.447747 0.422226 0.263578 C\n0.947747 0.077774 0.736422 C\n0.552253 0.922226 0.236422 C\n0.052253 0.577774 0.763578 C\n0.553365 0.927041 0.573671 C\n0.053365 0.572959 0.426329 C\n0.446635 0.427041 0.926329 C\n0.946635 0.072959 0.073671 C\n0.446635 0.072959 0.426329 C\n0.946635 0.427041 0.573671 C\n0.553365 0.572959 0.073671 C\n0.053365 0.927041 0.926329 C\n0.507128 0.566737 0.427583 C\n0.007128 0.933263 0.572417 C\n0.492872 0.066737 0.072417 C\n0.992872 0.433263 0.927583 C\n0.492872 0.433263 0.572417 C\n0.992872 0.066737 0.427583 C\n0.507128 0.933263 0.927583 C\n0.007128 0.566737 0.072417 C\n0.732637 0.909024 0.378969 C\n0.232637 0.590976 0.621031 C\n0.267363 0.409024 0.121031 C\n0.767363 0.090976 0.878969 C\n0.267363 0.090976 0.621031 C\n0.767363 0.409024 0.378969 C\n0.732637 0.590976 0.878969 C\n0.232637 0.909024 0.121031 C\n0.635420 0.673138 0.737018 S\n0.135420 0.826862 0.262982 S\n0.364580 0.173138 0.762982 S\n0.864580 0.326862 0.237018 S\n0.364580 0.326862 0.262982 S\n0.864580 0.173138 0.737018 S\n0.635420 0.826862 0.237018 S\n0.135420 0.673138 0.762982 S\n0.595054 0.824773 0.578353 S\n0.095054 0.675227 0.421647 S\n0.404946 0.324773 0.921647 S\n0.904946 0.175227 0.078353 S\n0.404946 0.175227 0.421647 S\n0.904946 0.324773 0.578353 S\n0.595054 0.675227 0.078353 S\n0.095054 0.824773 0.921647 S\n0.405307 0.646068 0.460931 S\n0.905307 0.853932 0.539069 S\n0.594693 0.146068 0.039069 S\n0.094693 0.353932 0.960931 S\n0.594693 0.353932 0.539069 S\n0.094693 0.146068 0.460931 S\n0.405307 0.853932 0.960931 S\n0.905307 0.646068 0.039069 S\n0.720950 0.804474 0.373074 S\n0.220950 0.695526 0.626926 S\n0.279050 0.304474 0.126926 S\n0.779050 0.195526 0.873074 S\n0.279050 0.195526 0.626926 S\n0.779050 0.304474 0.373074 S\n0.720950 0.695526 0.873074 S\n0.220950 0.804474 0.126926 S\n0.273550 0.883541 0.730769 N\n0.773550 0.616459 0.269231 N\n0.726450 0.383541 0.769231 N\n0.226450 0.116459 0.230769 N\n0.726450 0.116459 0.269231 N\n0.226450 0.383541 0.730769 N\n0.273550 0.616459 0.230769 N\n0.773550 0.883541 0.769231 N\n0.766359 0.636011 0.560880 N\n0.266359 0.863989 0.439120 N\n0.233641 0.136011 0.939120 N\n0.733641 0.363989 0.060880 N\n0.233641 0.363989 0.439120 N\n0.733641 0.136011 0.560880 N\n0.766359 0.863989 0.060880 N\n0.266359 0.636011 0.939120 N\n0.341586 0.823920 0.752382 O\n0.841586 0.676080 0.247618 O\n0.658414 0.323920 0.747618 O\n0.158414 0.176080 0.252382 O\n0.658414 0.176080 0.247618 O\n0.158414 0.323920 0.752382 O\n0.341586 0.676080 0.252382 O\n0.841586 0.823920 0.747618 O\n0.279540 0.897180 0.673927 O\n0.779540 0.602820 0.326073 O\n0.720460 0.397180 0.826073 O\n0.220460 0.102820 0.173927 O\n0.720460 0.102820 0.326073 O\n0.220460 0.397180 0.673927 O\n0.279540 0.602820 0.173927 O\n0.779540 0.897180 0.826073 O\n0.202750 0.925998 0.766582 O\n0.702750 0.574002 0.233418 O\n0.797250 0.425998 0.733418 O\n0.297250 0.074002 0.266582 O\n0.797250 0.074002 0.233418 O\n0.297250 0.425998 0.766582 O\n0.202750 0.574002 0.266582 O\n0.702750 0.925998 0.733418 O\n0.793297 0.671860 0.510451 O\n0.293297 0.828140 0.489549 O\n0.206703 0.171860 0.989549 O\n0.706703 0.328140 0.010451 O\n0.206703 0.328140 0.489549 O\n0.706703 0.171860 0.510451 O\n0.793297 0.828140 0.010451 O\n0.293297 0.671860 0.989549 O\n0.637091 0.621788 0.575718 O\n0.137091 0.878212 0.424282 O\n0.362909 0.121788 0.924282 O\n0.862909 0.378212 0.075718 O\n0.362909 0.378212 0.424282 O\n0.862909 0.121788 0.575718 O\n0.637091 0.878212 0.075718 O\n0.137091 0.621788 0.924282 O\n0.870340 0.616147 0.594883 O\n0.370340 0.883853 0.405117 O\n0.129660 0.116147 0.905117 O\n0.629660 0.383853 0.094883 O\n0.129660 0.383853 0.405117 O\n0.629660 0.116147 0.594883 O\n0.870340 0.883853 0.094883 O\n0.370340 0.616147 0.905117 O\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-S",
"density": 2.1179538710328996,
"density_atomic": 0.08255453103170887,
"volume": 3488.603186291257,
"volume_molar": 7.294742862371685,
"formula_full": "Ag16 H128 C48 S32 N16 O48",
"formula_reduced": "AgH8C3S2NO3",
"formula_anonymous": "ABC2D3E3F8",
"energy": -1534.97359575,
"energy_per_atom": -5.3297694296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1480.12559575,
"band_gap": 2.8787000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 61
},
{
"id": "mp-1201141",
"created_at": "2022-09-04T14:46:25.897793Z",
"structure_string": "Be32 N48 O152\n1.0\n13.977594 0.000000 0.000000\n0.000000 13.977594 0.000000\n0.000000 -0.000000 13.977594\nBe N O\n32 48 152\ndirect\n0.300677 0.699323 0.199323 Be\n0.699323 0.199323 0.300677 Be\n0.199323 0.300677 0.699323 Be\n0.800677 0.800677 0.800677 Be\n0.699323 0.300677 0.800677 Be\n0.300677 0.800677 0.699323 Be\n0.800677 0.699323 0.300677 Be\n0.199323 0.199323 0.199323 Be\n0.120844 0.737779 0.253236 Be\n0.879156 0.237779 0.246764 Be\n0.379156 0.262221 0.753236 Be\n0.620844 0.762221 0.746764 Be\n0.253236 0.120844 0.737779 Be\n0.246764 0.879156 0.237779 Be\n0.753236 0.379156 0.262221 Be\n0.746764 0.620844 0.762221 Be\n0.737779 0.253236 0.120844 Be\n0.237779 0.246764 0.879156 Be\n0.262221 0.753236 0.379156 Be\n0.762221 0.746764 0.620844 Be\n0.879156 0.262221 0.746764 Be\n0.120844 0.762221 0.753236 Be\n0.620844 0.737779 0.246764 Be\n0.379156 0.237779 0.253236 Be\n0.746764 0.879156 0.262221 Be\n0.753236 0.120844 0.762221 Be\n0.246764 0.620844 0.737779 Be\n0.253236 0.379156 0.237779 Be\n0.262221 0.746764 0.879156 Be\n0.762221 0.753236 0.120844 Be\n0.737779 0.246764 0.620844 Be\n0.237779 0.253236 0.379156 Be\n0.155582 0.619379 0.113758 N\n0.844418 0.119379 0.386242 N\n0.344418 0.380621 0.613758 N\n0.655582 0.880621 0.886242 N\n0.113758 0.155582 0.619379 N\n0.386242 0.844418 0.119379 N\n0.613758 0.344418 0.380621 N\n0.886242 0.655582 0.880621 N\n0.619379 0.113758 0.155582 N\n0.119379 0.386242 0.844418 N\n0.380621 0.613758 0.344418 N\n0.880621 0.886242 0.655582 N\n0.844418 0.380621 0.886242 N\n0.155582 0.880621 0.613758 N\n0.655582 0.619379 0.386242 N\n0.344418 0.119379 0.113758 N\n0.886242 0.844418 0.380621 N\n0.613758 0.155582 0.880621 N\n0.386242 0.655582 0.619379 N\n0.113758 0.344418 0.119379 N\n0.380621 0.886242 0.844418 N\n0.880621 0.613758 0.155582 N\n0.619379 0.386242 0.655582 N\n0.119379 0.113758 0.344418 N\n0.095092 0.692857 0.430405 N\n0.904908 0.192857 0.069595 N\n0.404908 0.307143 0.930405 N\n0.595092 0.807143 0.569595 N\n0.430405 0.095092 0.692857 N\n0.069595 0.904908 0.192857 N\n0.930405 0.404908 0.307143 N\n0.569595 0.595092 0.807143 N\n0.692857 0.430405 0.095092 N\n0.192857 0.069595 0.904908 N\n0.307143 0.930405 0.404908 N\n0.807143 0.569595 0.595092 N\n0.904908 0.307143 0.569595 N\n0.095092 0.807143 0.930405 N\n0.595092 0.692857 0.069595 N\n0.404908 0.192857 0.430405 N\n0.569595 0.904908 0.307143 N\n0.930405 0.095092 0.807143 N\n0.069595 0.595092 0.692857 N\n0.430405 0.404908 0.192857 N\n0.307143 0.569595 0.904908 N\n0.807143 0.930405 0.095092 N\n0.692857 0.069595 0.595092 N\n0.192857 0.430405 0.404908 N\n0.233323 0.766677 0.266677 O\n0.766677 0.266677 0.233323 O\n0.266677 0.233323 0.766677 O\n0.733323 0.733323 0.733323 O\n0.766677 0.233323 0.733323 O\n0.233323 0.733323 0.766677 O\n0.733323 0.766677 0.233323 O\n0.266677 0.266677 0.266677 O\n0.241738 0.611325 0.148551 O\n0.758262 0.111325 0.351449 O\n0.258262 0.388675 0.648551 O\n0.741738 0.888675 0.851449 O\n0.148551 0.241738 0.611325 O\n0.351449 0.758262 0.111325 O\n0.648551 0.258262 0.388675 O\n0.851449 0.741738 0.888675 O\n0.611325 0.148551 0.241738 O\n0.111325 0.351449 0.758262 O\n0.388675 0.648551 0.258262 O\n0.888675 0.851449 0.741738 O\n0.758262 0.388675 0.851449 O\n0.241738 0.888675 0.648551 O\n0.741738 0.611325 0.351449 O\n0.258262 0.111325 0.148551 O\n0.851449 0.758262 0.388675 O\n0.648551 0.241738 0.888675 O\n0.351449 0.741738 0.611325 O\n0.148551 0.258262 0.111325 O\n0.388675 0.851449 0.758262 O\n0.888675 0.648551 0.241738 O\n0.611325 0.351449 0.741738 O\n0.111325 0.148551 0.258262 O\n0.097761 0.680592 0.153478 O\n0.902239 0.180592 0.346522 O\n0.402239 0.319408 0.653478 O\n0.597761 0.819408 0.846522 O\n0.153478 0.097761 0.680592 O\n0.346522 0.902239 0.180592 O\n0.653478 0.402239 0.319408 O\n0.846522 0.597761 0.819408 O\n0.680592 0.153478 0.097761 O\n0.180592 0.346522 0.902239 O\n0.319408 0.653478 0.402239 O\n0.819408 0.846522 0.597761 O\n0.902239 0.319408 0.846522 O\n0.097761 0.819408 0.653478 O\n0.597761 0.680592 0.346522 O\n0.402239 0.180592 0.153478 O\n0.846522 0.902239 0.319408 O\n0.653478 0.097761 0.819408 O\n0.346522 0.597761 0.680592 O\n0.153478 0.402239 0.180592 O\n0.319408 0.846522 0.902239 O\n0.819408 0.653478 0.097761 O\n0.680592 0.346522 0.597761 O\n0.180592 0.153478 0.402239 O\n0.129961 0.571031 0.046992 O\n0.870039 0.071031 0.453008 O\n0.370039 0.428969 0.546992 O\n0.629961 0.928969 0.953008 O\n0.046992 0.129961 0.571031 O\n0.453008 0.870039 0.071031 O\n0.546992 0.370039 0.428969 O\n0.953008 0.629961 0.928969 O\n0.571031 0.046992 0.129961 O\n0.071031 0.453008 0.870039 O\n0.428969 0.546992 0.370039 O\n0.928969 0.953008 0.629961 O\n0.870039 0.428969 0.953008 O\n0.129961 0.928969 0.546992 O\n0.629961 0.571031 0.453008 O\n0.370039 0.071031 0.046992 O\n0.953008 0.870039 0.428969 O\n0.546992 0.129961 0.928969 O\n0.453008 0.629961 0.571031 O\n0.046992 0.370039 0.071031 O\n0.428969 0.953008 0.870039 O\n0.928969 0.546992 0.129961 O\n0.571031 0.453008 0.629961 O\n0.071031 0.046992 0.370039 O\n0.080434 0.670972 0.341135 O\n0.919566 0.170972 0.158865 O\n0.419566 0.329028 0.841135 O\n0.580434 0.829028 0.658865 O\n0.341135 0.080434 0.670972 O\n0.158865 0.919566 0.170972 O\n0.841135 0.419566 0.329028 O\n0.658865 0.580434 0.829028 O\n0.670972 0.341135 0.080434 O\n0.170972 0.158865 0.919566 O\n0.329028 0.841135 0.419566 O\n0.829028 0.658865 0.580434 O\n0.919566 0.329028 0.658865 O\n0.080434 0.829028 0.841135 O\n0.580434 0.670972 0.158865 O\n0.419566 0.170972 0.341135 O\n0.658865 0.919566 0.329028 O\n0.841135 0.080434 0.829028 O\n0.158865 0.580434 0.670972 O\n0.341135 0.419566 0.170972 O\n0.329028 0.658865 0.919566 O\n0.829028 0.841135 0.080434 O\n0.670972 0.158865 0.580434 O\n0.170972 0.341135 0.419566 O\n0.167844 0.748467 0.450078 O\n0.832156 0.248467 0.049922 O\n0.332156 0.251533 0.950078 O\n0.667844 0.751533 0.549922 O\n0.450078 0.167844 0.748467 O\n0.049922 0.832156 0.248467 O\n0.950078 0.332156 0.251533 O\n0.549922 0.667844 0.751533 O\n0.748467 0.450078 0.167844 O\n0.248467 0.049922 0.832156 O\n0.251533 0.950078 0.332156 O\n0.751533 0.549922 0.667844 O\n0.832156 0.251533 0.549922 O\n0.167844 0.751533 0.950078 O\n0.667844 0.748467 0.049922 O\n0.332156 0.248467 0.450078 O\n0.549922 0.832156 0.251533 O\n0.950078 0.167844 0.751533 O\n0.049922 0.667844 0.748467 O\n0.450078 0.332156 0.248467 O\n0.251533 0.549922 0.832156 O\n0.751533 0.950078 0.167844 O\n0.748467 0.049922 0.667844 O\n0.248467 0.450078 0.332156 O\n0.043459 0.663222 0.492724 O\n0.956541 0.163222 0.007276 O\n0.456541 0.336778 0.992724 O\n0.543459 0.836778 0.507276 O\n0.492724 0.043459 0.663222 O\n0.007276 0.956541 0.163222 O\n0.992724 0.456541 0.336778 O\n0.507276 0.543459 0.836778 O\n0.663222 0.492724 0.043459 O\n0.163222 0.007276 0.956541 O\n0.336778 0.992724 0.456541 O\n0.836778 0.507276 0.543459 O\n0.956541 0.336778 0.507276 O\n0.043459 0.836778 0.992724 O\n0.543459 0.663222 0.007276 O\n0.456541 0.163222 0.492724 O\n0.507276 0.956541 0.336778 O\n0.992724 0.043459 0.836778 O\n0.007276 0.543459 0.663222 O\n0.492724 0.456541 0.163222 O\n0.336778 0.507276 0.956541 O\n0.836778 0.992724 0.043459 O\n0.663222 0.007276 0.543459 O\n0.163222 0.492724 0.456541 O\n",
"nsites": 232,
"nelements": 3,
"elements": [
"Be",
"N",
"O"
],
"chemical_system": "Be-N-O",
"density": 2.062942292018024,
"density_atomic": 0.08495534739367307,
"volume": 2730.846345962654,
"volume_molar": 7.088595297120156,
"formula_full": "Be32 N48 O152",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -1587.48279943,
"energy_per_atom": -6.842598273405172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1483.05879943,
"band_gap": 3.7157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
"id": "mp-648157",
"created_at": "2022-09-04T14:40:11.113057Z",
"structure_string": "Os24 C76 O80\n1.0\n10.620436 0.000000 0.000000\n0.000000 16.680954 0.000000\n0.000000 0.000000 17.236616\nOs C O\n24 76 80\ndirect\n0.273914 0.390436 0.908836 Os\n0.435700 0.820822 0.831082 Os\n0.226086 0.890436 0.908836 Os\n0.935700 0.679178 0.168918 Os\n0.773914 0.109564 0.408836 Os\n0.715458 0.652031 0.250000 Os\n0.284542 0.347969 0.750000 Os\n0.564300 0.179178 0.168918 Os\n0.935700 0.679178 0.331082 Os\n0.226086 0.890436 0.591164 Os\n0.435700 0.820822 0.668918 Os\n0.273914 0.390436 0.591164 Os\n0.564300 0.179178 0.331082 Os\n0.669515 0.816048 0.750000 Os\n0.830485 0.316048 0.750000 Os\n0.064300 0.320822 0.831082 Os\n0.726086 0.609564 0.408836 Os\n0.215458 0.847969 0.750000 Os\n0.169515 0.683952 0.250000 Os\n0.726086 0.609564 0.091164 Os\n0.330485 0.183952 0.250000 Os\n0.773914 0.109564 0.091164 Os\n0.784542 0.152031 0.250000 Os\n0.064300 0.320822 0.668918 Os\n0.636438 0.700969 0.750000 C\n0.527231 0.882873 0.904694 C\n0.454971 0.728268 0.892388 C\n0.776484 0.599597 0.984995 C\n0.545029 0.271732 0.107612 C\n0.669558 0.719358 0.424775 C\n0.830442 0.219358 0.424775 C\n0.086186 0.770880 0.750000 C\n0.833576 0.761333 0.250000 C\n0.214600 0.193181 0.334287 C\n0.913814 0.229120 0.250000 C\n0.169558 0.780642 0.575225 C\n0.169558 0.780642 0.924775 C\n0.785400 0.806819 0.665713 C\n0.863562 0.200969 0.750000 C\n0.303239 0.992414 0.873867 C\n0.333576 0.738667 0.750000 C\n0.839054 0.434233 0.750000 C\n0.196761 0.492414 0.626133 C\n0.166424 0.238667 0.750000 C\n0.938521 0.065188 0.077262 C\n0.592153 0.568656 0.250000 C\n0.136438 0.799031 0.250000 C\n0.223516 0.400403 0.484995 C\n0.907847 0.068656 0.250000 C\n0.339054 0.065767 0.250000 C\n0.196761 0.492414 0.873867 C\n0.276484 0.900403 0.015005 C\n0.303239 0.992414 0.626133 C\n0.785400 0.806819 0.834287 C\n0.413814 0.270880 0.750000 C\n0.472769 0.117127 0.095306 C\n0.561479 0.565188 0.422738 C\n0.276484 0.900403 0.484995 C\n0.214600 0.193181 0.165713 C\n0.160946 0.565767 0.250000 C\n0.407847 0.431344 0.750000 C\n0.696761 0.007586 0.126133 C\n0.061479 0.934812 0.577262 C\n0.527231 0.882873 0.595306 C\n0.669558 0.719358 0.075225 C\n0.454971 0.728268 0.607612 C\n0.586186 0.729120 0.250000 C\n0.723516 0.099597 0.515005 C\n0.938521 0.065188 0.422738 C\n0.438521 0.434812 0.577262 C\n0.061479 0.934812 0.922738 C\n0.830442 0.219358 0.075225 C\n0.092153 0.931344 0.750000 C\n0.561479 0.565188 0.077262 C\n0.285400 0.693181 0.165713 C\n0.972769 0.382873 0.904694 C\n0.776484 0.599597 0.515005 C\n0.954971 0.771732 0.392388 C\n0.714600 0.306819 0.665713 C\n0.363562 0.299031 0.250000 C\n0.223516 0.400403 0.015005 C\n0.660946 0.934233 0.750000 C\n0.330442 0.280642 0.924775 C\n0.045029 0.228268 0.892388 C\n0.954971 0.771732 0.107612 C\n0.666424 0.261333 0.250000 C\n0.545029 0.271732 0.392388 C\n0.045029 0.228268 0.607612 C\n0.330442 0.280642 0.575225 C\n0.027231 0.617127 0.095306 C\n0.714600 0.306819 0.834287 C\n0.803239 0.507586 0.373867 C\n0.803239 0.507586 0.126133 C\n0.972769 0.382873 0.595306 C\n0.285400 0.693181 0.334287 C\n0.027231 0.617127 0.404694 C\n0.472769 0.117127 0.404694 C\n0.696761 0.007586 0.373867 C\n0.438521 0.434812 0.922738 C\n0.723516 0.099597 0.984995 C\n0.611175 0.091742 0.250000 O\n0.154517 0.496680 0.250000 O\n0.460690 0.539029 0.426713 O\n0.039310 0.039029 0.426713 O\n0.916852 0.421367 0.550519 O\n0.536403 0.331142 0.071617 O\n0.346547 0.052724 0.644905 O\n0.987731 0.281203 0.250000 O\n0.388825 0.908258 0.750000 O\n0.649097 0.298414 0.612319 O\n0.083148 0.578633 0.449481 O\n0.365615 0.216250 0.937264 O\n0.846547 0.447276 0.355095 O\n0.083148 0.578633 0.050519 O\n0.185591 0.168229 0.750000 O\n0.695223 0.097274 0.919999 O\n0.036403 0.168858 0.571617 O\n0.846547 0.447276 0.144905 O\n0.013503 0.980258 0.750000 O\n0.134385 0.716250 0.937264 O\n0.036403 0.168858 0.928383 O\n0.845483 0.503320 0.750000 O\n0.463597 0.668858 0.571617 O\n0.888825 0.591742 0.250000 O\n0.986497 0.019742 0.250000 O\n0.365615 0.216250 0.562736 O\n0.653453 0.947276 0.144905 O\n0.865615 0.283750 0.437264 O\n0.649097 0.298414 0.887681 O\n0.653453 0.947276 0.355095 O\n0.416852 0.078633 0.449481 O\n0.304777 0.902726 0.419999 O\n0.346547 0.052724 0.855095 O\n0.536403 0.331142 0.428383 O\n0.916852 0.421367 0.949481 O\n0.039310 0.039029 0.073287 O\n0.119332 0.867346 0.250000 O\n0.350903 0.701586 0.387681 O\n0.134385 0.716250 0.562736 O\n0.012269 0.718797 0.750000 O\n0.380668 0.367346 0.250000 O\n0.619332 0.632654 0.750000 O\n0.850903 0.798414 0.612319 O\n0.345483 0.996680 0.250000 O\n0.960690 0.960971 0.573287 O\n0.539310 0.460971 0.926713 O\n0.153453 0.552724 0.855095 O\n0.111175 0.408258 0.750000 O\n0.583148 0.921367 0.949481 O\n0.804777 0.597274 0.580001 O\n0.487731 0.218797 0.750000 O\n0.865615 0.283750 0.062736 O\n0.634385 0.783750 0.437264 O\n0.880668 0.132654 0.750000 O\n0.195223 0.402726 0.419999 O\n0.685591 0.331771 0.250000 O\n0.149097 0.201586 0.112319 O\n0.149097 0.201586 0.387681 O\n0.304777 0.902726 0.080001 O\n0.634385 0.783750 0.062736 O\n0.695223 0.097274 0.580001 O\n0.512269 0.781203 0.250000 O\n0.350903 0.701586 0.112319 O\n0.654517 0.003320 0.750000 O\n0.814409 0.831771 0.250000 O\n0.963597 0.831142 0.428383 O\n0.195223 0.402726 0.080001 O\n0.463597 0.668858 0.928383 O\n0.314409 0.668229 0.750000 O\n0.486497 0.480258 0.750000 O\n0.513503 0.519742 0.250000 O\n0.804777 0.597274 0.919999 O\n0.583148 0.921367 0.550519 O\n0.153453 0.552724 0.644905 O\n0.416852 0.078633 0.050519 O\n0.539310 0.460971 0.573287 O\n0.960690 0.960971 0.926713 O\n0.850903 0.798414 0.887681 O\n0.963597 0.831142 0.071617 O\n0.460690 0.539029 0.073287 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 3.675110276392419,
"density_atomic": 0.0589463974102348,
"volume": 3053.6217293704667,
"volume_molar": 10.216299934479764,
"formula_full": "Os24 C76 O80",
"formula_reduced": "Os6C19O20",
"formula_anonymous": "A6B19C20",
"energy": -1538.38852172,
"energy_per_atom": -8.546602898444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1483.42852172,
"band_gap": 2.7473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.414000Z",
"spacegroup": 62
},
{
"id": "mp-1198287",
"created_at": "2022-09-04T14:43:14.995889Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n14.460154 0.000000 0.000000\n0.000000 14.460154 0.000000\n0.000000 0.000000 14.460154\nNa Zn 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\n0.248541 0.751459 0.251459 Na\n0.751459 0.251459 0.248541 Na\n0.251459 0.248541 0.751459 Na\n0.748541 0.748541 0.748541 Na\n0.751459 0.248541 0.748541 Na\n0.248541 0.748541 0.751459 Na\n0.748541 0.751459 0.248541 Na\n0.251459 0.251459 0.251459 Na\n0.368882 0.631118 0.131118 Zn\n0.631118 0.131118 0.368882 Zn\n0.131118 0.368882 0.631118 Zn\n0.868882 0.868882 0.868882 Zn\n0.631118 0.368882 0.868882 Zn\n0.368882 0.868882 0.631118 Zn\n0.868882 0.631118 0.368882 Zn\n0.131118 0.131118 0.131118 Zn\n0.121802 0.878198 0.378198 Zn\n0.878198 0.378198 0.121802 Zn\n0.378198 0.121802 0.878198 Zn\n0.621802 0.621802 0.621802 Zn\n0.878198 0.121802 0.621802 Zn\n0.121802 0.621802 0.878198 Zn\n0.621802 0.878198 0.121802 Zn\n0.378198 0.378198 0.378198 Zn\n0.021597 0.525838 0.242222 P\n0.978403 0.025838 0.257778 P\n0.478403 0.474162 0.742222 P\n0.521597 0.974162 0.757778 P\n0.242222 0.021597 0.525838 P\n0.257778 0.978403 0.025838 P\n0.742222 0.478403 0.474162 P\n0.757778 0.521597 0.974162 P\n0.525838 0.242222 0.021597 P\n0.025838 0.257778 0.978403 P\n0.474162 0.742222 0.478403 P\n0.974162 0.757778 0.521597 P\n0.978403 0.474162 0.757778 P\n0.021597 0.974162 0.742222 P\n0.521597 0.525838 0.257778 P\n0.478403 0.025838 0.242222 P\n0.757778 0.978403 0.474162 P\n0.742222 0.021597 0.974162 P\n0.257778 0.521597 0.525838 P\n0.242222 0.478403 0.025838 P\n0.474162 0.757778 0.978403 P\n0.974162 0.742222 0.021597 P\n0.525838 0.257778 0.521597 P\n0.025838 0.242222 0.478403 P\n0.011939 0.729733 0.224600 P\n0.988061 0.229733 0.275400 P\n0.488061 0.270267 0.724600 P\n0.511939 0.770267 0.775400 P\n0.224600 0.011939 0.729733 P\n0.275400 0.988061 0.229733 P\n0.724600 0.488061 0.270267 P\n0.775400 0.511939 0.770267 P\n0.729733 0.224600 0.011939 P\n0.229733 0.275400 0.988061 P\n0.270267 0.724600 0.488061 P\n0.770267 0.775400 0.511939 P\n0.988061 0.270267 0.775400 P\n0.011939 0.770267 0.724600 P\n0.511939 0.729733 0.275400 P\n0.488061 0.229733 0.224600 P\n0.775400 0.988061 0.270267 P\n0.724600 0.011939 0.770267 P\n0.275400 0.511939 0.729733 P\n0.224600 0.488061 0.229733 P\n0.270267 0.775400 0.988061 P\n0.770267 0.724600 0.011939 P\n0.729733 0.275400 0.511939 P\n0.229733 0.224600 0.488061 P\n0.378404 0.986502 0.272625 O\n0.621596 0.486502 0.227375 O\n0.121596 0.013498 0.772625 O\n0.878404 0.513498 0.727375 O\n0.272625 0.378404 0.986502 O\n0.227375 0.621596 0.486502 O\n0.772625 0.121596 0.013498 O\n0.727375 0.878404 0.513498 O\n0.986502 0.272625 0.378404 O\n0.486502 0.227375 0.621596 O\n0.013498 0.772625 0.121596 O\n0.513498 0.727375 0.878404 O\n0.621596 0.013498 0.727375 O\n0.378404 0.513498 0.772625 O\n0.878404 0.986502 0.227375 O\n0.121596 0.486502 0.272625 O\n0.727375 0.621596 0.013498 O\n0.772625 0.378404 0.513498 O\n0.227375 0.878404 0.986502 O\n0.272625 0.121596 0.486502 O\n0.013498 0.727375 0.621596 O\n0.513498 0.772625 0.378404 O\n0.986502 0.227375 0.878404 O\n0.486502 0.272625 0.121596 O\n0.467169 0.532251 0.169479 O\n0.532831 0.032251 0.330521 O\n0.032831 0.467749 0.669479 O\n0.967169 0.967749 0.830521 O\n0.169479 0.467169 0.532251 O\n0.330521 0.532831 0.032251 O\n0.669479 0.032831 0.467749 O\n0.830521 0.967169 0.967749 O\n0.532251 0.169479 0.467169 O\n0.032251 0.330521 0.532831 O\n0.467749 0.669479 0.032831 O\n0.967749 0.830521 0.967169 O\n0.532831 0.467749 0.830521 O\n0.467169 0.967749 0.669479 O\n0.967169 0.532251 0.330521 O\n0.032831 0.032251 0.169479 O\n0.830521 0.532831 0.467749 O\n0.669479 0.467169 0.967749 O\n0.330521 0.967169 0.532251 O\n0.169479 0.032831 0.032251 O\n0.467749 0.830521 0.532831 O\n0.967749 0.669479 0.467169 O\n0.532251 0.330521 0.967169 O\n0.032251 0.169479 0.032831 O\n0.016579 0.972579 0.337974 O\n0.983421 0.472579 0.162026 O\n0.483421 0.027421 0.837974 O\n0.516579 0.527421 0.662026 O\n0.337974 0.016579 0.972579 O\n0.162026 0.983421 0.472579 O\n0.837974 0.483421 0.027421 O\n0.662026 0.516579 0.527421 O\n0.972579 0.337974 0.016579 O\n0.472579 0.162026 0.983421 O\n0.027421 0.837974 0.483421 O\n0.527421 0.662026 0.516579 O\n0.983421 0.027421 0.662026 O\n0.016579 0.527421 0.837974 O\n0.516579 0.972579 0.162026 O\n0.483421 0.472579 0.337974 O\n0.662026 0.983421 0.027421 O\n0.837974 0.016579 0.527421 O\n0.162026 0.516579 0.972579 O\n0.337974 0.483421 0.472579 O\n0.027421 0.662026 0.983421 O\n0.527421 0.837974 0.016579 O\n0.972579 0.162026 0.516579 O\n0.472579 0.337974 0.483421 O\n0.414618 0.724699 0.238042 O\n0.585382 0.224699 0.261958 O\n0.085382 0.275301 0.738042 O\n0.914618 0.775301 0.761958 O\n0.238042 0.414618 0.724699 O\n0.261958 0.585382 0.224699 O\n0.738042 0.085382 0.275301 O\n0.761958 0.914618 0.775301 O\n0.724699 0.238042 0.414618 O\n0.224699 0.261958 0.585382 O\n0.275301 0.738042 0.085382 O\n0.775301 0.761958 0.914618 O\n0.585382 0.275301 0.761958 O\n0.414618 0.775301 0.738042 O\n0.914618 0.724699 0.261958 O\n0.085382 0.224699 0.238042 O\n0.761958 0.585382 0.275301 O\n0.738042 0.414618 0.775301 O\n0.261958 0.914618 0.724699 O\n0.238042 0.085382 0.224699 O\n0.275301 0.761958 0.585382 O\n0.775301 0.738042 0.414618 O\n0.724699 0.261958 0.914618 O\n0.224699 0.238042 0.085382 O\n0.085138 0.780563 0.276671 O\n0.914862 0.280563 0.223329 O\n0.414862 0.219437 0.776671 O\n0.585138 0.719437 0.723329 O\n0.276671 0.085138 0.780563 O\n0.223329 0.914862 0.280563 O\n0.776671 0.414862 0.219437 O\n0.723329 0.585138 0.719437 O\n0.780563 0.276671 0.085138 O\n0.280563 0.223329 0.914862 O\n0.219437 0.776671 0.414862 O\n0.719437 0.723329 0.585138 O\n0.914862 0.219437 0.723329 O\n0.085138 0.719437 0.776671 O\n0.585138 0.780563 0.223329 O\n0.414862 0.280563 0.276671 O\n0.723329 0.914862 0.219437 O\n0.776671 0.085138 0.719437 O\n0.223329 0.585138 0.780563 O\n0.276671 0.414862 0.280563 O\n0.219437 0.723329 0.914862 O\n0.719437 0.776671 0.085138 O\n0.780563 0.223329 0.585138 O\n0.280563 0.276671 0.414862 O\n0.049931 0.626647 0.203157 O\n0.950069 0.126647 0.296843 O\n0.450069 0.373353 0.703157 O\n0.549931 0.873353 0.796843 O\n0.203157 0.049931 0.626647 O\n0.296843 0.950069 0.126647 O\n0.703157 0.450069 0.373353 O\n0.796843 0.549931 0.873353 O\n0.626647 0.203157 0.049931 O\n0.126647 0.296843 0.950069 O\n0.373353 0.703157 0.450069 O\n0.873353 0.796843 0.549931 O\n0.950069 0.373353 0.796843 O\n0.049931 0.873353 0.703157 O\n0.549931 0.626647 0.296843 O\n0.450069 0.126647 0.203157 O\n0.796843 0.950069 0.373353 O\n0.703157 0.049931 0.873353 O\n0.296843 0.549931 0.626647 O\n0.203157 0.450069 0.126647 O\n0.373353 0.796843 0.950069 O\n0.873353 0.703157 0.049931 O\n0.626647 0.296843 0.549931 O\n0.126647 0.203157 0.450069 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.858603716563257,
"density_atomic": 0.07408482574837984,
"volume": 3023.5611373480033,
"volume_molar": 8.12871016320329,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1584.78158808,
"energy_per_atom": -7.074917803928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1485.85358808,
"band_gap": 4.8261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.956000Z",
"spacegroup": 205
},
{
"id": "mp-1202100",
"created_at": "2022-09-04T14:44:40.960869Z",
"structure_string": "Al24 P24 H56 C8 N8 O104\n1.0\n10.411619 -0.000000 0.000000\n0.000000 14.101279 0.000000\n0.000000 0.000000 17.239736\nAl P H C N O\n24 24 56 8 8 104\ndirect\n0.830549 0.022370 0.197769 Al\n0.330549 0.977630 0.302231 Al\n0.169451 0.477630 0.697769 Al\n0.669451 0.522370 0.802231 Al\n0.169451 0.977630 0.802231 Al\n0.669451 0.022370 0.697769 Al\n0.830549 0.522370 0.302231 Al\n0.330549 0.477630 0.197769 Al\n0.874160 0.937043 0.393144 Al\n0.374160 0.062957 0.106856 Al\n0.125840 0.562957 0.893144 Al\n0.625840 0.437043 0.606856 Al\n0.125840 0.062957 0.606856 Al\n0.625840 0.937043 0.893144 Al\n0.874160 0.437043 0.106856 Al\n0.374160 0.562957 0.393144 Al\n0.621512 0.257780 0.307365 Al\n0.121512 0.742220 0.192635 Al\n0.378488 0.242220 0.807365 Al\n0.878488 0.757780 0.692635 Al\n0.378488 0.742220 0.692635 Al\n0.878488 0.257780 0.807365 Al\n0.621512 0.757780 0.192635 Al\n0.121512 0.242220 0.307365 Al\n0.867233 0.246677 0.203391 P\n0.367233 0.753323 0.296609 P\n0.132767 0.253323 0.703391 P\n0.632767 0.746677 0.796609 P\n0.132767 0.753323 0.796609 P\n0.632767 0.246677 0.703391 P\n0.867233 0.746677 0.296609 P\n0.367233 0.253323 0.203391 P\n0.626905 0.040260 0.337276 P\n0.126905 0.959740 0.162724 P\n0.373095 0.459740 0.837276 P\n0.873095 0.540260 0.662724 P\n0.373095 0.959740 0.662724 P\n0.873095 0.040260 0.837276 P\n0.626905 0.540260 0.162724 P\n0.126905 0.459740 0.337276 P\n0.870795 0.934038 0.580265 P\n0.370795 0.065962 0.919735 P\n0.129205 0.565962 0.080265 P\n0.629205 0.434038 0.419735 P\n0.129205 0.065962 0.419735 P\n0.629205 0.934038 0.080265 P\n0.870795 0.434038 0.919735 P\n0.370795 0.565962 0.580265 P\n0.964694 0.895524 0.942701 H\n0.464694 0.104476 0.557299 H\n0.035306 0.604476 0.442701 H\n0.535306 0.395524 0.057299 H\n0.035306 0.104476 0.057299 H\n0.535306 0.895524 0.442701 H\n0.964694 0.395524 0.557299 H\n0.464694 0.604476 0.942701 H\n0.027923 0.861588 0.028403 H\n0.527923 0.138412 0.471597 H\n0.972077 0.638412 0.528403 H\n0.472077 0.361588 0.971597 H\n0.972077 0.138412 0.971597 H\n0.472077 0.861588 0.528403 H\n0.027923 0.361588 0.471597 H\n0.527923 0.638412 0.028403 H\n0.878915 0.903153 0.024428 H\n0.378915 0.096847 0.475572 H\n0.121085 0.596847 0.524428 H\n0.621085 0.403153 0.975572 H\n0.121085 0.096847 0.975572 H\n0.621085 0.903153 0.524428 H\n0.878915 0.403153 0.475572 H\n0.378915 0.596847 0.024428 H\n0.997579 0.977103 0.283161 H\n0.497579 0.022897 0.216839 H\n0.002421 0.522897 0.783161 H\n0.502421 0.477103 0.716839 H\n0.002421 0.022897 0.716839 H\n0.502421 0.977103 0.783161 H\n0.997579 0.477103 0.216839 H\n0.497579 0.522897 0.283161 H\n0.879802 0.748918 0.922711 H\n0.379802 0.251082 0.577289 H\n0.120198 0.751082 0.422711 H\n0.620198 0.248918 0.077289 H\n0.120198 0.251082 0.077289 H\n0.620198 0.748918 0.422711 H\n0.879802 0.248918 0.577289 H\n0.379802 0.751082 0.922711 H\n0.966714 0.712526 0.007086 H\n0.466714 0.287474 0.492914 H\n0.033286 0.787474 0.507086 H\n0.533286 0.212526 0.992914 H\n0.033286 0.287474 0.992914 H\n0.533286 0.712526 0.507086 H\n0.966714 0.212526 0.492914 H\n0.466714 0.787474 0.007086 H\n0.805017 0.755639 0.015240 H\n0.305017 0.244361 0.484760 H\n0.194983 0.744361 0.515240 H\n0.694983 0.255639 0.984760 H\n0.194983 0.244361 0.984760 H\n0.694983 0.755639 0.515240 H\n0.805017 0.255639 0.484760 H\n0.305017 0.744361 0.015240 H\n0.895994 0.762357 0.984258 C\n0.395994 0.237643 0.515742 C\n0.104006 0.737643 0.484258 C\n0.604006 0.262357 0.015742 C\n0.104006 0.237643 0.015742 C\n0.604006 0.762357 0.484258 C\n0.895994 0.262357 0.515742 C\n0.395994 0.737643 0.984258 C\n0.945646 0.861962 0.995033 N\n0.445646 0.138038 0.504967 N\n0.054354 0.638038 0.495033 N\n0.554354 0.361962 0.004967 N\n0.054354 0.138038 0.004967 N\n0.554354 0.861962 0.495033 N\n0.945646 0.361962 0.504967 N\n0.445646 0.638038 0.995033 N\n0.829823 0.147022 0.176302 O\n0.329823 0.852978 0.323698 O\n0.170177 0.352978 0.676302 O\n0.670177 0.647022 0.823698 O\n0.170177 0.852978 0.823698 O\n0.670177 0.147022 0.676302 O\n0.829823 0.647022 0.323698 O\n0.329823 0.352978 0.176302 O\n0.617702 0.148508 0.357980 O\n0.117702 0.851492 0.142020 O\n0.382298 0.351492 0.857980 O\n0.882298 0.648508 0.642020 O\n0.382298 0.851492 0.642020 O\n0.882298 0.148508 0.857980 O\n0.617702 0.648508 0.142020 O\n0.117702 0.351492 0.357980 O\n0.903317 0.978537 0.287600 O\n0.403317 0.021463 0.212400 O\n0.096683 0.521463 0.787600 O\n0.596683 0.478537 0.712400 O\n0.096683 0.021463 0.712400 O\n0.596683 0.978537 0.787600 O\n0.903317 0.478537 0.212400 O\n0.403317 0.521463 0.287600 O\n0.859360 0.313763 0.133777 O\n0.359360 0.686237 0.366223 O\n0.140640 0.186237 0.633777 O\n0.640640 0.813763 0.866223 O\n0.140640 0.686237 0.866223 O\n0.640640 0.313763 0.633777 O\n0.859360 0.813763 0.366223 O\n0.359360 0.186237 0.133777 O\n0.721566 0.996975 0.395769 O\n0.221566 0.003025 0.104231 O\n0.278434 0.503025 0.895769 O\n0.778434 0.496975 0.604231 O\n0.278434 0.003025 0.604231 O\n0.778434 0.996975 0.895769 O\n0.721566 0.496975 0.104231 O\n0.221566 0.503025 0.395769 O\n0.668990 0.026528 0.252006 O\n0.168990 0.973472 0.247994 O\n0.331010 0.473472 0.752006 O\n0.831010 0.526528 0.747994 O\n0.331010 0.973472 0.747994 O\n0.831010 0.026528 0.752006 O\n0.668990 0.526528 0.247994 O\n0.168990 0.473472 0.252006 O\n0.968292 0.015155 0.586024 O\n0.468292 0.984845 0.913976 O\n0.031708 0.484845 0.086024 O\n0.531708 0.515155 0.413976 O\n0.031708 0.984845 0.413976 O\n0.531708 0.015155 0.086024 O\n0.968292 0.515155 0.913976 O\n0.468292 0.484845 0.586024 O\n0.920095 0.845949 0.626062 O\n0.420095 0.154051 0.873938 O\n0.079905 0.654051 0.126062 O\n0.579905 0.345949 0.373938 O\n0.079905 0.154051 0.373938 O\n0.579905 0.845949 0.126062 O\n0.920095 0.345949 0.873938 O\n0.420095 0.654051 0.626062 O\n0.849217 0.903093 0.496538 O\n0.349217 0.096907 0.003462 O\n0.150783 0.596907 0.996538 O\n0.650783 0.403093 0.503462 O\n0.150783 0.096907 0.503462 O\n0.650783 0.903093 0.996538 O\n0.849217 0.403093 0.003462 O\n0.349217 0.596907 0.496538 O\n0.738881 0.964220 0.614133 O\n0.238881 0.035780 0.885867 O\n0.261119 0.535780 0.114133 O\n0.761119 0.464220 0.385867 O\n0.261119 0.035780 0.385867 O\n0.761119 0.964220 0.114133 O\n0.738881 0.464220 0.885867 O\n0.238881 0.535780 0.614133 O\n0.775395 0.279629 0.269312 O\n0.275395 0.720371 0.230688 O\n0.224605 0.220371 0.769312 O\n0.724605 0.779629 0.730688 O\n0.224605 0.720371 0.730688 O\n0.724605 0.279629 0.769312 O\n0.775395 0.779629 0.230688 O\n0.275395 0.220371 0.269312 O\n0.495315 0.993739 0.351940 O\n0.995315 0.006261 0.148060 O\n0.504685 0.506261 0.851940 O\n0.004685 0.493739 0.648060 O\n0.504685 0.006261 0.648060 O\n0.004685 0.993739 0.851940 O\n0.495315 0.493739 0.148060 O\n0.995315 0.506261 0.351940 O\n0.006608 0.246200 0.233994 O\n0.506608 0.753800 0.266006 O\n0.993392 0.253800 0.733994 O\n0.493392 0.746200 0.766006 O\n0.993392 0.753800 0.766006 O\n0.493392 0.246200 0.733994 O\n0.006608 0.746200 0.266006 O\n0.506608 0.253800 0.233994 O\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.1777482285450476,
"density_atomic": 0.08849946283941905,
"volume": 2531.088809052374,
"volume_molar": 6.804720126863464,
"formula_full": "Al24 P24 H56 C8 N8 O104",
"formula_reduced": "Al3P3H7CNO13",
"formula_anonymous": "ABC3D3E7F13",
"energy": -1560.51496105,
"energy_per_atom": -6.966584647544643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.17896105,
"band_gap": 5.2306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.408000Z",
"spacegroup": 61
},
{
"id": "mp-1204623",
"created_at": "2022-09-04T14:40:52.772263Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n0.000000 -14.442261 -0.000000\n-14.526460 0.000000 0.000000\n0.000000 0.000000 -14.469668\nNa Zn P O\n16 16 48 144\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.741770 0.256612 0.753136 Na\n0.758230 0.756612 0.246864 Na\n0.241770 0.743388 0.746864 Na\n0.258230 0.243388 0.253136 Na\n0.258230 0.743388 0.246864 Na\n0.241770 0.243388 0.753136 Na\n0.758230 0.256612 0.253136 Na\n0.741770 0.756612 0.746864 Na\n0.884182 0.372727 0.630947 Zn\n0.615818 0.872727 0.369053 Zn\n0.384182 0.627273 0.869053 Zn\n0.115818 0.127273 0.130947 Zn\n0.115818 0.627273 0.369053 Zn\n0.384182 0.127273 0.630947 Zn\n0.615818 0.372727 0.130947 Zn\n0.884182 0.872727 0.869053 Zn\n0.632750 0.119569 0.884123 Zn\n0.867250 0.619569 0.115877 Zn\n0.132750 0.880431 0.615877 Zn\n0.367250 0.380431 0.384123 Zn\n0.367250 0.880431 0.115877 Zn\n0.132750 0.380431 0.884123 Zn\n0.867250 0.119569 0.384123 Zn\n0.632750 0.619569 0.615877 Zn\n0.754814 0.474298 0.976556 P\n0.745186 0.974298 0.023444 P\n0.254814 0.525702 0.523444 P\n0.245186 0.025702 0.476556 P\n0.245186 0.525702 0.023444 P\n0.254814 0.025702 0.976556 P\n0.745186 0.474298 0.476556 P\n0.754814 0.974298 0.523444 P\n0.773776 0.272884 0.000920 P\n0.726224 0.772884 0.999080 P\n0.273776 0.727116 0.499080 P\n0.226224 0.227116 0.500920 P\n0.226224 0.727116 0.999080 P\n0.273776 0.227116 0.000920 P\n0.726224 0.272884 0.500920 P\n0.773776 0.772884 0.499080 P\n0.978187 0.239353 0.979317 P\n0.521813 0.739353 0.020683 P\n0.478187 0.760647 0.520683 P\n0.021812 0.260647 0.479317 P\n0.021812 0.760647 0.020683 P\n0.478187 0.260647 0.979317 P\n0.521813 0.239353 0.479317 P\n0.978187 0.739353 0.520683 P\n0.999306 0.227014 0.778365 P\n0.500694 0.727014 0.221635 P\n0.499306 0.772986 0.721635 P\n0.000694 0.272986 0.278365 P\n0.000694 0.772986 0.221635 P\n0.499306 0.272986 0.778365 P\n0.500694 0.227014 0.278365 P\n0.999306 0.727014 0.721635 P\n0.980838 0.025043 0.735898 P\n0.519162 0.525043 0.264102 P\n0.480838 0.974957 0.764102 P\n0.019162 0.474957 0.235898 P\n0.019162 0.974957 0.264102 P\n0.480838 0.474957 0.735898 P\n0.519162 0.025043 0.235898 P\n0.980838 0.525043 0.764102 P\n0.778321 0.012622 0.725615 P\n0.721679 0.512622 0.274385 P\n0.278321 0.987378 0.774385 P\n0.221679 0.487378 0.225615 P\n0.221679 0.987378 0.274385 P\n0.278321 0.487378 0.725615 P\n0.721679 0.012622 0.225615 P\n0.778321 0.512622 0.774385 P\n0.728800 0.010757 0.625561 O\n0.771200 0.510757 0.374439 O\n0.228800 0.989243 0.874439 O\n0.271200 0.489243 0.125561 O\n0.271200 0.989243 0.374439 O\n0.228800 0.489243 0.625561 O\n0.771200 0.010757 0.125561 O\n0.728800 0.510757 0.874439 O\n0.833665 0.472348 0.530620 O\n0.666335 0.972348 0.469380 O\n0.333665 0.527652 0.969380 O\n0.166335 0.027652 0.030620 O\n0.166335 0.527652 0.469380 O\n0.333665 0.027652 0.530620 O\n0.666335 0.472348 0.030620 O\n0.833665 0.972348 0.969380 O\n0.662739 0.025717 0.986863 O\n0.837261 0.525717 0.013137 O\n0.162739 0.974283 0.513137 O\n0.337261 0.474283 0.486863 O\n0.337261 0.974283 0.013137 O\n0.162739 0.474283 0.986863 O\n0.837261 0.025717 0.486863 O\n0.662739 0.525717 0.513137 O\n0.789930 0.371514 0.951655 O\n0.710070 0.871514 0.048345 O\n0.289930 0.628486 0.548345 O\n0.210070 0.128486 0.451655 O\n0.210070 0.628486 0.048345 O\n0.289930 0.128486 0.951655 O\n0.710070 0.371514 0.451655 O\n0.789930 0.871514 0.548345 O\n0.775845 0.282917 0.591572 O\n0.724155 0.782917 0.408428 O\n0.275845 0.717083 0.908428 O\n0.224155 0.217083 0.091572 O\n0.224155 0.717083 0.408428 O\n0.275845 0.217083 0.591572 O\n0.724155 0.282917 0.091572 O\n0.775845 0.782917 0.908428 O\n0.737634 0.210623 0.926827 O\n0.762366 0.710623 0.073173 O\n0.237634 0.789377 0.573173 O\n0.262366 0.289377 0.426827 O\n0.262366 0.789377 0.073173 O\n0.237634 0.289377 0.926827 O\n0.762366 0.210623 0.426827 O\n0.737634 0.710623 0.573173 O\n0.621625 0.245007 0.528319 O\n0.878375 0.745007 0.471681 O\n0.121625 0.754993 0.971681 O\n0.378375 0.254993 0.028319 O\n0.378375 0.754993 0.471681 O\n0.121625 0.254993 0.528319 O\n0.878375 0.245007 0.028319 O\n0.621625 0.745007 0.971681 O\n0.973057 0.340770 0.523244 O\n0.526943 0.840770 0.476756 O\n0.473057 0.659230 0.976756 O\n0.026943 0.159230 0.023244 O\n0.026943 0.659230 0.476756 O\n0.473057 0.159230 0.523244 O\n0.526943 0.340770 0.023244 O\n0.973057 0.840770 0.976756 O\n0.523238 0.167603 0.976755 O\n0.976762 0.667603 0.023245 O\n0.023238 0.832397 0.523245 O\n0.476762 0.332397 0.476755 O\n0.476762 0.832397 0.023245 O\n0.023238 0.332397 0.976755 O\n0.976762 0.167603 0.476755 O\n0.523238 0.667603 0.523245 O\n0.948789 0.207320 0.876048 O\n0.551211 0.707320 0.123952 O\n0.448789 0.792680 0.623952 O\n0.051211 0.292680 0.376048 O\n0.051211 0.792680 0.123952 O\n0.448789 0.292680 0.876048 O\n0.551211 0.207320 0.376048 O\n0.948789 0.707320 0.623952 O\n0.926673 0.266206 0.716017 O\n0.573327 0.766206 0.283983 O\n0.426673 0.733794 0.783983 O\n0.073327 0.233794 0.216017 O\n0.073327 0.733794 0.283983 O\n0.426673 0.233794 0.716017 O\n0.573327 0.266206 0.216017 O\n0.926673 0.766206 0.783983 O\n0.589807 0.223881 0.791996 O\n0.910193 0.723881 0.208004 O\n0.089807 0.776119 0.708004 O\n0.410193 0.276119 0.291996 O\n0.410193 0.776119 0.208004 O\n0.089807 0.276119 0.791996 O\n0.910193 0.223881 0.291996 O\n0.589807 0.723881 0.708004 O\n0.528626 0.375082 0.745529 O\n0.971374 0.875082 0.254471 O\n0.028626 0.624918 0.754471 O\n0.471374 0.124918 0.245529 O\n0.471374 0.624918 0.254471 O\n0.028626 0.124918 0.745529 O\n0.971374 0.375082 0.245529 O\n0.528626 0.875082 0.754471 O\n0.530391 0.023225 0.841060 O\n0.969609 0.523225 0.158940 O\n0.030391 0.976775 0.658940 O\n0.469609 0.476775 0.341060 O\n0.469609 0.976775 0.158940 O\n0.030391 0.476775 0.841060 O\n0.969609 0.023225 0.341060 O\n0.530391 0.523225 0.658940 O\n0.974422 0.480274 0.670472 O\n0.525578 0.980274 0.329528 O\n0.474422 0.519726 0.829528 O\n0.025578 0.019726 0.170472 O\n0.025578 0.519726 0.329528 O\n0.474422 0.019726 0.670472 O\n0.525578 0.480274 0.170472 O\n0.974422 0.980274 0.829528 O\n0.879142 0.053787 0.698689 O\n0.620858 0.553787 0.301311 O\n0.379142 0.946213 0.801311 O\n0.120858 0.446213 0.198689 O\n0.120858 0.946213 0.301311 O\n0.379142 0.446213 0.698689 O\n0.620858 0.053787 0.198689 O\n0.879142 0.553787 0.801311 O\n0.727980 0.084462 0.780252 O\n0.772020 0.584462 0.219748 O\n0.227980 0.915538 0.719748 O\n0.272020 0.415538 0.280252 O\n0.272020 0.915538 0.219748 O\n0.227980 0.415538 0.780252 O\n0.772020 0.084462 0.280252 O\n0.727980 0.584462 0.719748 O\n0.789144 0.416143 0.737851 O\n0.710856 0.916143 0.262149 O\n0.289144 0.583857 0.762149 O\n0.210856 0.083857 0.237851 O\n0.210856 0.583857 0.262149 O\n0.289144 0.083857 0.737851 O\n0.710856 0.416143 0.237851 O\n0.789144 0.916143 0.762149 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.8472077702781564,
"density_atomic": 0.0737894834139815,
"volume": 3035.6629378104153,
"volume_molar": 8.161245317593503,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1585.15707459,
"energy_per_atom": -7.076594082991072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.22907459,
"band_gap": 4.8441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 61
},
{
"id": "mp-1195375",
"created_at": "2022-09-04T14:39:40.008631Z",
"structure_string": "Na54 Yb18 Si36 O126\n1.0\n0.000927 0.001606 -13.982241\n-8.253109 -14.294805 0.002197\n-8.252109 14.294228 -0.001099\nNa Yb Si O\n54 18 36 126\ndirect\n0.263793 0.342015 0.339430 Na\n0.263827 0.997375 0.657937 Na\n0.263756 0.660640 0.002560 Na\n0.763793 0.002586 0.660570 Na\n0.763826 0.339438 0.342063 Na\n0.763756 0.658080 0.997440 Na\n0.095783 0.232140 0.452693 Na\n0.095728 0.220630 0.767897 Na\n0.095788 0.547480 0.779518 Na\n0.595783 0.779448 0.547307 Na\n0.595728 0.452733 0.232103 Na\n0.595788 0.767962 0.220482 Na\n0.080172 0.543839 0.107730 Na\n0.080196 0.563970 0.456181 Na\n0.080160 0.892206 0.436063 Na\n0.580172 0.436109 0.892270 Na\n0.580196 0.107789 0.543819 Na\n0.580160 0.456143 0.563937 Na\n0.246166 0.004348 0.325498 Na\n0.246100 0.321173 0.995615 Na\n0.246010 0.674507 0.678946 Na\n0.746166 0.678850 0.674502 Na\n0.746100 0.325558 0.004385 Na\n0.746010 0.995561 0.321054 Na\n0.421452 0.233026 0.109444 Na\n0.421446 0.876445 0.767028 Na\n0.421510 0.890468 0.123555 Na\n0.921452 0.123582 0.890556 Na\n0.921446 0.109418 0.232972 Na\n0.921510 0.766913 0.876445 Na\n0.098565 0.216679 0.104099 Na\n0.098668 0.887299 0.783420 Na\n0.098620 0.895807 0.112426 Na\n0.598565 0.112581 0.895901 Na\n0.598668 0.103879 0.216580 Na\n0.598620 0.783380 0.887574 Na\n0.417236 0.554247 0.110647 Na\n0.417173 0.556412 0.445780 Na\n0.417165 0.889345 0.443536 Na\n0.917236 0.443599 0.889353 Na\n0.917173 0.110632 0.554220 Na\n0.917165 0.445810 0.556464 Na\n0.414967 0.241547 0.439618 Na\n0.414988 0.198047 0.758476 Na\n0.415011 0.560467 0.802002 Na\n0.914967 0.801929 0.560382 Na\n0.914988 0.439571 0.241524 Na\n0.915011 0.758465 0.197998 Na\n0.002571 0.333383 0.666732 Na\n0.502571 0.666651 0.333268 Na\n0.508250 0.333338 0.666700 Na\n0.008250 0.666638 0.333300 Na\n0.497753 0.999910 0.000007 Na\n0.997753 0.999903 0.999993 Na\n0.499586 0.007558 0.328325 Yb\n0.499551 0.320778 0.992423 Yb\n0.499560 0.671622 0.679212 Yb\n0.999586 0.679233 0.671675 Yb\n0.999551 0.328355 0.007577 Yb\n0.999560 0.992410 0.320788 Yb\n0.016070 0.339887 0.345726 Yb\n0.016081 0.005839 0.660065 Yb\n0.016158 0.654343 0.994130 Yb\n0.516070 0.994161 0.654274 Yb\n0.516081 0.345774 0.339935 Yb\n0.516158 0.660213 0.005870 Yb\n0.246872 0.333318 0.666643 Yb\n0.746872 0.666675 0.333357 Yb\n0.254893 0.666672 0.333320 Yb\n0.754893 0.333352 0.666680 Yb\n0.247225 0.999911 0.999954 Yb\n0.747225 0.999957 0.000046 Yb\n0.149222 0.119865 0.230717 Si\n0.149315 0.110846 0.880085 Si\n0.149276 0.769222 0.889172 Si\n0.649222 0.889148 0.769283 Si\n0.649315 0.230761 0.119915 Si\n0.649276 0.880050 0.110828 Si\n0.366654 0.127356 0.219261 Si\n0.366608 0.091890 0.872597 Si\n0.366723 0.780734 0.908176 Si\n0.866654 0.908095 0.780739 Si\n0.866608 0.219293 0.127403 Si\n0.866723 0.872558 0.091824 Si\n0.147066 0.105230 0.545214 Si\n0.147243 0.440037 0.894721 Si\n0.147209 0.454729 0.559978 Si\n0.647066 0.560015 0.454786 Si\n0.647243 0.545317 0.105279 Si\n0.647209 0.894750 0.440022 Si\n0.361184 0.109715 0.543368 Si\n0.361163 0.433740 0.890267 Si\n0.361124 0.456672 0.566360 Si\n0.861184 0.566348 0.456632 Si\n0.861163 0.543473 0.109733 Si\n0.861124 0.890312 0.433640 Si\n0.147062 0.443408 0.222492 Si\n0.147033 0.779075 0.556591 Si\n0.146999 0.777504 0.220909 Si\n0.647062 0.220917 0.777508 Si\n0.647033 0.222484 0.443409 Si\n0.646999 0.556595 0.779091 Si\n0.362465 0.442998 0.214604 Si\n0.362504 0.771565 0.556998 Si\n0.362536 0.785382 0.228400 Si\n0.862465 0.228393 0.785396 Si\n0.862504 0.214566 0.443002 Si\n0.862536 0.556981 0.771600 Si\n0.262340 0.116049 0.264064 O\n0.262365 0.148001 0.883935 O\n0.262391 0.735917 0.852021 O\n0.762340 0.851986 0.735936 O\n0.762365 0.264066 0.116065 O\n0.762391 0.883896 0.147979 O\n0.135460 0.040593 0.120730 O\n0.135438 0.080027 0.959354 O\n0.135508 0.879292 0.919868 O\n0.635460 0.919862 0.879270 O\n0.635438 0.120673 0.040646 O\n0.635508 0.959423 0.080132 O\n0.123551 0.223509 0.247108 O\n0.123498 0.023533 0.776424 O\n0.123622 0.752898 0.976412 O\n0.623551 0.976401 0.752892 O\n0.623498 0.247109 0.223576 O\n0.623622 0.776486 0.023588 O\n0.084953 0.097383 0.299565 O\n0.085002 0.202253 0.902660 O\n0.085095 0.700439 0.797785 O\n0.584953 0.797819 0.700435 O\n0.585002 0.299593 0.097340 O\n0.585095 0.902653 0.202215 O\n0.355531 0.103404 0.111337 O\n0.355482 0.007919 0.896564 O\n0.355570 0.888607 0.992125 O\n0.855531 0.992067 0.888664 O\n0.855482 0.111355 0.103436 O\n0.855570 0.896483 0.007875 O\n0.398325 0.236897 0.283772 O\n0.398336 0.046870 0.763113 O\n0.398353 0.716218 0.953122 O\n0.898325 0.953126 0.716228 O\n0.898336 0.283757 0.236887 O\n0.898353 0.763096 0.046878 O\n0.442080 0.057902 0.229695 O\n0.442147 0.171848 0.942102 O\n0.442116 0.770289 0.828237 O\n0.942080 0.828207 0.770305 O\n0.942147 0.229746 0.057898 O\n0.942116 0.942052 0.171763 O\n0.253933 0.069548 0.491335 O\n0.253913 0.421826 0.930470 O\n0.253915 0.508639 0.578216 O\n0.753933 0.578213 0.508665 O\n0.753913 0.491356 0.069530 O\n0.753915 0.930423 0.421784 O\n0.066127 0.049144 0.465298 O\n0.066019 0.416140 0.950918 O\n0.066014 0.534735 0.583897 O\n0.566127 0.583846 0.534702 O\n0.566019 0.465222 0.049082 O\n0.566014 0.950838 0.416103 O\n0.133858 0.216887 0.585561 O\n0.133793 0.368659 0.783094 O\n0.133775 0.414427 0.631400 O\n0.633858 0.631325 0.414439 O\n0.633793 0.585565 0.216906 O\n0.633775 0.783027 0.368600 O\n0.140332 0.076463 0.626137 O\n0.140358 0.549698 0.923485 O\n0.140318 0.373849 0.450328 O\n0.640332 0.450326 0.373863 O\n0.640358 0.626213 0.076515 O\n0.640318 0.923520 0.549672 O\n0.427742 0.114965 0.465132 O\n0.427727 0.350123 0.884998 O\n0.427703 0.534816 0.649881 O\n0.927742 0.649833 0.534868 O\n0.927727 0.465125 0.115002 O\n0.927703 0.884934 0.350119 O\n0.351692 0.212447 0.636958 O\n0.351711 0.424574 0.787592 O\n0.351624 0.362954 0.575448 O\n0.851692 0.575488 0.363042 O\n0.851711 0.636981 0.212408 O\n0.851624 0.787505 0.424552 O\n0.402798 0.036283 0.574181 O\n0.402849 0.537897 0.963693 O\n0.402811 0.425808 0.462085 O\n0.902798 0.462102 0.425819 O\n0.902849 0.574203 0.036307 O\n0.902811 0.963723 0.537915 O\n0.256869 0.422131 0.250571 O\n0.256893 0.828489 0.577892 O\n0.256877 0.749388 0.171515 O\n0.756869 0.171560 0.749429 O\n0.756893 0.250597 0.422108 O\n0.756877 0.577873 0.828485 O\n0.125230 0.365025 0.113497 O\n0.125262 0.748511 0.634962 O\n0.125257 0.886437 0.251468 O\n0.625230 0.251528 0.886503 O\n0.625262 0.113548 0.365038 O\n0.625257 0.634969 0.748532 O\n0.144750 0.549762 0.238807 O\n0.144768 0.689126 0.450263 O\n0.144718 0.761146 0.310878 O\n0.644750 0.310954 0.761193 O\n0.644768 0.238863 0.549737 O\n0.644718 0.450268 0.689122 O\n0.071918 0.437762 0.295157 O\n0.071932 0.857399 0.562236 O\n0.071958 0.704861 0.142574 O\n0.571918 0.142605 0.704843 O\n0.571932 0.295163 0.437764 O\n0.571958 0.562287 0.857426 O\n0.374279 0.373776 0.101862 O\n0.374223 0.728117 0.626212 O\n0.374273 0.898082 0.271868 O\n0.874279 0.271914 0.898138 O\n0.874223 0.101905 0.373788 O\n0.874273 0.626214 0.728132 O\n0.367846 0.552588 0.241890 O\n0.367798 0.689359 0.447460 O\n0.367817 0.758096 0.310628 O\n0.867846 0.310698 0.758110 O\n0.867799 0.241899 0.552540 O\n0.867817 0.447468 0.689372 O\n0.443667 0.424362 0.274634 O\n0.443670 0.850265 0.575627 O\n0.443650 0.725396 0.149737 O\n0.943667 0.149729 0.725366 O\n0.943670 0.274638 0.424373 O\n0.943650 0.575659 0.850263 O\n",
"nsites": 234,
"nelements": 4,
"elements": [
"Na",
"Yb",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Yb",
"density": 3.7164171193946443,
"density_atomic": 0.07093300310419995,
"volume": 3298.887538375558,
"volume_molar": 8.489899618592954,
"formula_full": "Na54 Yb18 Si36 O126",
"formula_reduced": "Na3YbSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -1573.39376267,
"energy_per_atom": -6.723904968675213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.83176267,
"band_gap": 0.0069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 17.9999787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.987000Z",
"spacegroup": 159
},
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
"structure_string": "K24 Mg24 Mo36 O144\n1.0\n0.000000 10.785469 0.000000\n0.000000 0.000000 10.796036\n32.362899 0.000000 0.000000\nK Mg Mo O\n24 24 36 144\ndirect\n0.309758 0.319030 0.938410 K\n0.690242 0.819030 0.561590 K\n0.190242 0.680970 0.438410 K\n0.809758 0.180970 0.061590 K\n0.679334 0.825623 0.895481 K\n0.320666 0.325623 0.604519 K\n0.820666 0.174377 0.395481 K\n0.179334 0.674377 0.104519 K\n0.185308 0.687781 0.774839 K\n0.814692 0.187781 0.725161 K\n0.314692 0.312219 0.274839 K\n0.685308 0.812219 0.225161 K\n0.466046 0.046918 0.815011 K\n0.533954 0.546918 0.684989 K\n0.033954 0.953082 0.315011 K\n0.966046 0.453082 0.184989 K\n0.037991 0.967596 0.977280 K\n0.962009 0.467596 0.522720 K\n0.462009 0.032404 0.477280 K\n0.537991 0.532404 0.022720 K\n0.926280 0.460194 0.844246 K\n0.073720 0.960194 0.655754 K\n0.573720 0.539806 0.344246 K\n0.426280 0.039806 0.155754 K\n0.601186 0.371723 0.792967 Mg\n0.398814 0.871723 0.707033 Mg\n0.898814 0.628277 0.292967 Mg\n0.101186 0.128277 0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 Mo\n0.978703 0.305883 0.956893 Mo\n0.021297 0.805883 0.543107 Mo\n0.521297 0.694117 0.456893 Mo\n0.478703 0.194117 0.043107 Mo\n0.019586 0.796823 0.880175 Mo\n0.980414 0.296823 0.619825 Mo\n0.480414 0.203177 0.380175 Mo\n0.519586 0.703177 0.119825 Mo\n0.528197 0.691554 0.795329 Mo\n0.471803 0.191554 0.704671 Mo\n0.971803 0.308446 0.295329 Mo\n0.028197 0.808446 0.204671 Mo\n0.804499 0.117633 0.839506 Mo\n0.195501 0.617633 0.660494 Mo\n0.695501 0.882367 0.339506 Mo\n0.304499 0.382367 0.160494 Mo\n0.190804 0.624446 0.991902 Mo\n0.809196 0.124446 0.508098 Mo\n0.309196 0.375554 0.491902 Mo\n0.690804 0.875554 0.008098 Mo\n0.283454 0.382786 0.819078 Mo\n0.716546 0.882786 0.680922 Mo\n0.216546 0.617214 0.319078 Mo\n0.783454 0.117214 0.180922 Mo\n0.018922 0.909199 0.781605 O\n0.981078 0.409199 0.718395 O\n0.481078 0.090801 0.281605 O\n0.518922 0.590801 0.218395 O\n0.060786 0.148327 0.738085 O\n0.939214 0.648327 0.761915 O\n0.439214 0.851673 0.238085 O\n0.560786 0.351673 0.261915 O\n0.214297 0.075669 0.810959 O\n0.785703 0.575669 0.689041 O\n0.285703 0.924331 0.310959 O\n0.714297 0.424331 0.189041 O\n0.233787 0.942189 0.732112 O\n0.766213 0.442189 0.767888 O\n0.266213 0.057811 0.232112 O\n0.733787 0.557811 0.267888 O\n0.715412 0.585184 0.925817 O\n0.284588 0.085184 0.574183 O\n0.784588 0.414816 0.425817 O\n0.215412 0.914816 0.074183 O\n0.653613 0.445029 0.850977 O\n0.346387 0.945029 0.649023 O\n0.846387 0.554971 0.350977 O\n0.153613 0.054971 0.149023 O\n0.622213 0.326445 0.933013 O\n0.377787 0.826445 0.566987 O\n0.877787 0.673555 0.433013 O\n0.122213 0.173555 0.066987 O\n0.458137 0.520693 0.910775 O\n0.541863 0.020693 0.589225 O\n0.041863 0.479307 0.410775 O\n0.958137 0.979307 0.089225 O\n0.322419 0.016729 0.983762 O\n0.677581 0.516729 0.516238 O\n0.177581 0.983271 0.483762 O\n0.822419 0.483271 0.016238 O\n0.380365 0.821306 0.919945 O\n0.619635 0.321306 0.580055 O\n0.119635 0.178694 0.419945 O\n0.880365 0.678694 0.080055 O\n0.536201 0.045314 0.923293 O\n0.463799 0.545314 0.576707 O\n0.963799 0.954686 0.423293 O\n0.036201 0.454686 0.076707 O\n0.283129 0.064583 0.897887 O\n0.716871 0.564583 0.602113 O\n0.216871 0.935417 0.397887 O\n0.783129 0.435417 0.102113 O\n0.090400 0.341774 0.995958 O\n0.909600 0.841774 0.504042 O\n0.409600 0.658226 0.495958 O\n0.590400 0.158226 0.004042 O\n0.056213 0.204643 0.921488 O\n0.943787 0.704643 0.578512 O\n0.443787 0.795357 0.421488 O\n0.556213 0.295357 0.078512 O\n0.933362 0.445760 0.930332 O\n0.066638 0.945760 0.569668 O\n0.566638 0.554240 0.430332 O\n0.433362 0.054240 0.069668 O\n0.850537 0.220601 0.978133 O\n0.149463 0.720601 0.521867 O\n0.649463 0.779399 0.478133 O\n0.350537 0.279399 0.021867 O\n0.169952 0.737476 0.867143 O\n0.830048 0.237476 0.632857 O\n0.330048 0.262524 0.367143 O\n0.669952 0.762524 0.132857 O\n0.025960 0.963068 0.882148 O\n0.974040 0.463068 0.617852 O\n0.474040 0.036932 0.382148 O\n0.525960 0.536932 0.117852 O\n0.909816 0.739837 0.843128 O\n0.090184 0.239837 0.656872 O\n0.590184 0.260163 0.343127 O\n0.409816 0.760163 0.156872 O\n0.962587 0.746756 0.929776 O\n0.037413 0.246756 0.570224 O\n0.537413 0.253244 0.429776 O\n0.462587 0.753244 0.070224 O\n0.686423 0.731639 0.788645 O\n0.313577 0.231639 0.711355 O\n0.813577 0.268361 0.288645 O\n0.186423 0.768361 0.211355 O\n0.506133 0.536794 0.775654 O\n0.493867 0.036794 0.724346 O\n0.993867 0.463206 0.275654 O\n0.006133 0.963206 0.224346 O\n0.432272 0.797706 0.766557 O\n0.567728 0.297706 0.733443 O\n0.067728 0.202294 0.266557 O\n0.932272 0.702294 0.233443 O\n0.490311 0.713058 0.849145 O\n0.509689 0.213058 0.650855 O\n0.009689 0.286942 0.349145 O\n0.990311 0.786942 0.150855 O\n0.770875 0.132901 0.893104 O\n0.229125 0.632901 0.606896 O\n0.729125 0.867099 0.393104 O\n0.270875 0.367099 0.106896 O\n0.697671 0.209323 0.809559 O\n0.302329 0.709323 0.690441 O\n0.802329 0.790677 0.309559 O\n0.197671 0.290677 0.190441 O\n0.777244 0.960276 0.823498 O\n0.222756 0.460276 0.676502 O\n0.722756 0.039724 0.323498 O\n0.277244 0.539724 0.176502 O\n0.959190 0.173639 0.829639 O\n0.040810 0.673639 0.670361 O\n0.540810 0.826361 0.329639 O\n0.459190 0.326361 0.170361 O\n0.264452 0.523407 0.028883 O\n0.735548 0.023407 0.471117 O\n0.235548 0.476593 0.528883 O\n0.764452 0.976593 0.971117 O\n0.229253 0.578921 0.939968 O\n0.770747 0.078921 0.560032 O\n0.270747 0.421079 0.439968 O\n0.729253 0.921079 0.060032 O\n0.249812 0.775374 0.002926 O\n0.750188 0.275374 0.497074 O\n0.250188 0.224626 0.502926 O\n0.749812 0.724626 0.997074 O\n0.026652 0.627630 0.001470 O\n0.973348 0.127630 0.498530 O\n0.473348 0.372370 0.501470 O\n0.526652 0.872370 0.998530 O\n0.431106 0.304546 0.814311 O\n0.568894 0.804546 0.685689 O\n0.068894 0.695454 0.314311 O\n0.931106 0.195454 0.185689 O\n0.191057 0.302720 0.856591 O\n0.808943 0.802720 0.643409 O\n0.308943 0.697280 0.356591 O\n0.691057 0.197280 0.143409 O\n0.296738 0.537202 0.838760 O\n0.703262 0.037202 0.661240 O\n0.203262 0.462798 0.338760 O\n0.796738 0.962798 0.161240 O\n0.197907 0.395728 0.771586 O\n0.802093 0.895728 0.728414 O\n0.302093 0.604272 0.271586 O\n0.697907 0.104272 0.228414 O\n",
"nsites": 228,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1703.96262682,
"energy_per_atom": -7.473520293070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1489.76262682,
"band_gap": 4.1196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-645316",
"created_at": "2022-09-04T14:43:10.540016Z",
"structure_string": "C140 F60\n1.0\n-11.068777 0.000000 0.000000\n-4.746219 -10.436892 0.000000\n-4.616215 -0.908726 19.981693\nC F\n140 60\ndirect\n0.416267 0.072155 0.268347 C\n0.738739 0.035555 0.729112 C\n0.101216 0.818962 0.392375 C\n0.386520 0.625079 0.184624 C\n0.941075 0.605678 0.248024 C\n0.530294 0.458683 0.246866 C\n0.437503 0.483284 0.628206 C\n0.566527 0.279776 0.986010 C\n0.085707 0.439590 0.854165 C\n0.141751 0.562520 0.752226 C\n0.186637 0.195665 0.229474 C\n0.514363 0.039008 0.154609 C\n0.869216 0.836955 0.226656 C\n0.678639 0.358962 0.746869 C\n0.447878 0.720611 0.408262 C\n0.858249 0.437480 0.247774 C\n0.625683 0.511897 0.132180 C\n0.616953 0.621942 0.085514 C\n0.251952 0.763504 0.277025 C\n0.508674 0.141181 0.917935 C\n0.189140 0.252151 0.659478 C\n0.339604 0.961490 0.378173 C\n0.390058 0.025885 0.164314 C\n0.744611 0.571434 0.479290 C\n0.320074 0.434097 0.315533 C\n0.898784 0.181038 0.607625 C\n0.826720 0.538600 0.115445 C\n0.208767 0.047145 0.816241 C\n0.642223 0.307849 0.623220 C\n0.625804 0.269172 0.859759 C\n0.882693 0.619918 0.316270 C\n0.756257 0.459706 0.149952 C\n0.752019 0.762792 0.054682 C\n0.249598 0.870681 0.233375 C\n0.380134 0.934096 0.130387 C\n0.697677 0.750569 0.391025 C\n0.810860 0.747849 0.340522 C\n0.833291 0.787276 0.100121 C\n0.552426 0.159186 0.594425 C\n0.261261 0.964445 0.270888 C\n0.660100 0.019131 0.234503 C\n0.229660 0.589056 0.784633 C\n0.753018 0.949231 0.563465 C\n0.242783 0.796337 0.348731 C\n0.130784 0.163045 0.773344 C\n0.748048 0.236496 0.722975 C\n0.187802 0.227062 0.020752 C\n0.090104 0.648812 0.090481 C\n0.812198 0.772938 0.979248 C\n0.573827 0.606781 0.405353 C\n0.485226 0.487660 0.819441 C\n0.183800 0.460972 0.648180 C\n0.691806 0.933296 0.765233 C\n0.485637 0.960992 0.845391 C\n0.058925 0.394322 0.751976 C\n0.679926 0.565903 0.684467 C\n0.323175 0.035302 0.700093 C\n0.436381 0.034711 0.651519 C\n0.374196 0.730828 0.140241 C\n0.804164 0.449465 0.318022 C\n0.239075 0.094657 0.873718 C\n0.262772 0.362627 0.924678 C\n0.374456 0.038954 0.890158 C\n0.737228 0.637373 0.075322 C\n0.321361 0.641038 0.253131 C\n0.813363 0.804335 0.770526 C\n0.137217 0.954174 0.841133 C\n0.279107 0.724115 0.627936 C\n0.612706 0.872930 0.072336 C\n0.803100 0.853938 0.295776 C\n0.433473 0.720224 0.013990 C\n0.862783 0.045826 0.158867 C\n0.692587 0.144799 0.834686 C\n0.914293 0.560410 0.145835 C\n0.166709 0.212724 0.899879 C\n0.424586 0.144117 0.605836 C\n0.343272 0.592308 0.735665 C\n0.469706 0.541317 0.753134 C\n0.071622 0.487921 0.786967 C\n0.383047 0.378058 0.914486 C\n0.928378 0.512079 0.213033 C\n0.791233 0.952855 0.183759 C\n0.816200 0.539028 0.351820 C\n0.267513 0.921982 0.335866 C\n0.770340 0.410944 0.215367 C\n0.583733 0.927845 0.731653 C\n0.563619 0.965289 0.348481 C\n0.682585 0.409670 0.334948 C\n0.760925 0.905343 0.126282 C\n0.552122 0.279389 0.591738 C\n0.482650 0.729277 0.077523 C\n0.491326 0.858819 0.082065 C\n0.705734 0.613174 0.409447 C\n0.255389 0.428566 0.520710 C\n0.572311 0.429906 0.646366 C\n0.247981 0.237208 0.945318 C\n0.562497 0.516716 0.371794 C\n0.732487 0.078018 0.664134 C\n0.426173 0.393219 0.594647 C\n0.294266 0.386826 0.590553 C\n0.568602 0.977651 0.667620 C\n0.757217 0.203663 0.651269 C\n0.944559 0.681895 0.131297 C\n0.317415 0.590330 0.665052 C\n0.055441 0.318105 0.868703 C\n0.909896 0.351188 0.909519 C\n0.308194 0.066704 0.234767 C\n0.447574 0.840814 0.405575 C\n0.750402 0.129319 0.766625 C\n0.532652 0.066361 0.218574 C\n0.196900 0.146062 0.704224 C\n0.063835 0.284940 0.796815 C\n0.431398 0.022349 0.332380 C\n0.467348 0.933639 0.781426 C\n0.387294 0.127070 0.927664 C\n0.602922 0.476404 0.703812 C\n0.514774 0.512340 0.180559 C\n0.660396 0.038510 0.621827 C\n0.936165 0.715060 0.203185 C\n0.246982 0.050769 0.436535 C\n0.195836 0.550535 0.681978 C\n0.575414 0.855883 0.394164 C\n0.609942 0.974115 0.835686 C\n0.517350 0.270723 0.922477 C\n0.613480 0.374921 0.815376 C\n0.625544 0.961046 0.109842 C\n0.427689 0.570094 0.353634 C\n0.676825 0.964698 0.299907 C\n0.720893 0.275885 0.372064 C\n0.117307 0.380082 0.683730 C\n0.619866 0.065904 0.869613 C\n0.173280 0.461400 0.884555 C\n0.656728 0.407692 0.264335 C\n0.243743 0.540294 0.850048 C\n0.339900 0.980869 0.765497 C\n0.307413 0.855201 0.165314 C\n0.397078 0.523596 0.296188 C\n0.302323 0.249431 0.608975 C\n0.357777 0.692151 0.376780 C\n0.374317 0.488103 0.867820 C\n0.841140 0.878901 0.964169 F\n0.831775 0.187374 0.335704 F\n0.927026 0.669263 0.959733 F\n0.889768 0.086265 0.211145 F\n0.158860 0.121099 0.035831 F\n0.283455 0.414012 0.260278 F\n0.018956 0.009112 0.883959 F\n0.996253 0.074412 0.630362 F\n0.854563 0.846666 0.584849 F\n0.528607 0.707155 0.957670 F\n0.141092 0.413526 0.518087 F\n0.782475 0.151735 0.126617 F\n0.109022 0.598203 0.031190 F\n0.322184 0.827082 0.004400 F\n0.356597 0.355200 0.473328 F\n0.205952 0.483710 0.361769 F\n0.182397 0.560674 0.125327 F\n0.890978 0.401797 0.968810 F\n0.877100 0.755036 0.709647 F\n0.145437 0.153334 0.415151 F\n0.677816 0.172918 0.995600 F\n0.765936 0.447262 0.496278 F\n0.399775 0.617331 0.020023 F\n0.397507 0.317436 0.339757 F\n0.096925 0.834139 0.457134 F\n0.817603 0.439326 0.874673 F\n0.250221 0.722599 0.567483 F\n0.234064 0.552738 0.503722 F\n0.679433 0.904611 0.536195 F\n0.072974 0.330737 0.040267 F\n0.003747 0.925588 0.369638 F\n0.118594 0.754512 0.077668 F\n0.905395 0.820833 0.798809 F\n0.749779 0.277401 0.432517 F\n0.716545 0.585988 0.739722 F\n0.858908 0.586474 0.481913 F\n0.981044 0.990888 0.116041 F\n0.933169 0.281297 0.609098 F\n0.775177 0.715930 0.809544 F\n0.471393 0.292845 0.042330 F\n0.168225 0.812626 0.664296 F\n0.602493 0.682564 0.660243 F\n0.276807 0.218505 0.058818 F\n0.066831 0.718703 0.390902 F\n0.807958 0.012043 0.513319 F\n0.903075 0.165861 0.542866 F\n0.122900 0.244964 0.290353 F\n0.794048 0.516290 0.638231 F\n0.881406 0.245488 0.922332 F\n0.192042 0.987957 0.486681 F\n0.643403 0.644800 0.526672 F\n0.217525 0.848265 0.873383 F\n0.380070 0.766337 0.617536 F\n0.723193 0.781495 0.941182 F\n0.600225 0.382669 0.979977 F\n0.224823 0.284070 0.190456 F\n0.094605 0.179167 0.201191 F\n0.619930 0.233663 0.382464 F\n0.110232 0.913735 0.788855 F\n0.320567 0.095389 0.463805 F\n",
"nsites": 200,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.029602491598905,
"density_atomic": 0.08664168426703465,
"volume": 2308.3577113250535,
"volume_molar": 6.950627531015459,
"formula_full": "C140 F60",
"formula_reduced": "C7F3",
"formula_anonymous": "A3B7",
"energy": -1518.47234762,
"energy_per_atom": -7.592361738099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1490.75234762,
"band_gap": 1.7951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.073000Z",
"spacegroup": 2
}
]
}