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=-elements&page=92",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=90",
"results": [
{
"id": "mp-1220856",
"created_at": "2022-09-04T14:41:31.069930Z",
"structure_string": "Na8 Al6 Si6 I1 Cl1 O24\n1.0\n9.051284 0.000000 0.000000\n0.000000 9.051284 0.000000\n0.000000 0.000000 9.051284\nNa Al Si I Cl O\n8 6 6 1 1 24\ndirect\n0.307472 0.692528 0.307472 Na\n0.692528 0.307472 0.307472 Na\n0.307472 0.307472 0.692528 Na\n0.692528 0.692528 0.692528 Na\n0.815125 0.815125 0.184875 Na\n0.184875 0.815125 0.815125 Na\n0.815125 0.184875 0.815125 Na\n0.184875 0.184875 0.184875 Na\n0.500000 0.000000 0.250078 Al\n0.000000 0.749922 0.500000 Al\n0.250078 0.500000 0.000000 Al\n0.000000 0.250078 0.500000 Al\n0.749922 0.500000 0.000000 Al\n0.500000 0.000000 0.749922 Al\n0.000000 0.500000 0.249829 Si\n0.500000 0.750171 0.000000 Si\n0.249829 0.000000 0.500000 Si\n0.500000 0.249829 0.000000 Si\n0.750171 0.000000 0.500000 Si\n0.000000 0.500000 0.750171 Si\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 Cl\n0.349118 0.944090 0.358772 O\n0.055910 0.641228 0.349118 O\n0.358772 0.650882 0.055910 O\n0.650882 0.055910 0.358772 O\n0.944090 0.358772 0.349118 O\n0.641228 0.349118 0.055910 O\n0.349118 0.055910 0.641228 O\n0.055910 0.358772 0.650882 O\n0.358772 0.349118 0.944090 O\n0.650882 0.944090 0.641228 O\n0.944090 0.641228 0.650882 O\n0.641228 0.650882 0.944090 O\n0.849614 0.859235 0.443543 O\n0.556457 0.849614 0.140765 O\n0.859235 0.556457 0.150386 O\n0.150386 0.859235 0.556457 O\n0.443543 0.849614 0.859235 O\n0.140765 0.556457 0.849614 O\n0.849614 0.140765 0.556457 O\n0.556457 0.150386 0.859235 O\n0.859235 0.443543 0.849614 O\n0.150386 0.140765 0.443543 O\n0.443543 0.150386 0.140765 O\n0.140765 0.443543 0.150386 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"I",
"Cl",
"O"
],
"chemical_system": "Al-Cl-I-Na-O-Si",
"density": 2.37517781299076,
"density_atomic": 0.062033638673807755,
"volume": 741.5331581931275,
"volume_molar": 9.707863167057308,
"formula_full": "Na8 Al6 Si6 I1 Cl1 O24",
"formula_reduced": "Na8Al6Si6IClO24",
"formula_anonymous": "ABC6D6E8F24",
"energy": -328.30267194,
"energy_per_atom": -7.137014607391304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.82167194,
"band_gap": 4.2988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.279000Z",
"spacegroup": 195
},
{
"id": "mp-1221546",
"created_at": "2022-09-04T14:44:19.859611Z",
"structure_string": "Na16 Al12 Si12 I3 Cl1 O48\n1.0\n9.081752 0.000000 0.000000\n0.000000 9.081790 0.000000\n0.000000 0.000000 18.163431\nNa Al Si I Cl O\n16 12 12 3 1 48\ndirect\n0.304097 0.695903 0.152052 Na\n0.304112 0.695888 0.652054 Na\n0.695903 0.304097 0.152052 Na\n0.695888 0.304112 0.652054 Na\n0.304112 0.304112 0.347946 Na\n0.304097 0.304097 0.847948 Na\n0.695888 0.695888 0.347946 Na\n0.695903 0.695903 0.847948 Na\n0.804063 0.804062 0.097971 Na\n0.809265 0.809258 0.595378 Na\n0.190735 0.809258 0.404622 Na\n0.195937 0.804062 0.902029 Na\n0.809265 0.190742 0.404622 Na\n0.804063 0.195938 0.902029 Na\n0.195937 0.195938 0.097971 Na\n0.190735 0.190742 0.595378 Na\n0.500000 0.000000 0.125017 Al\n0.500000 0.000000 0.625021 Al\n0.000050 0.749954 0.250027 Al\n0.999950 0.749954 0.749973 Al\n0.250003 0.500000 0.000000 Al\n0.250073 0.500000 0.500000 Al\n0.999950 0.250046 0.250027 Al\n0.000050 0.250046 0.749973 Al\n0.749997 0.500000 0.000000 Al\n0.749927 0.500000 0.500000 Al\n0.500000 0.000000 0.374979 Al\n0.500000 0.000000 0.874983 Al\n0.000000 0.500000 0.124995 Si\n0.000000 0.500000 0.624914 Si\n0.500000 0.749988 0.000000 Si\n0.500000 0.750149 0.500000 Si\n0.249931 0.999874 0.250075 Si\n0.249931 0.000126 0.749925 Si\n0.500000 0.250012 0.000000 Si\n0.500000 0.249851 0.500000 Si\n0.750069 0.000126 0.250075 Si\n0.750069 0.999874 0.749925 Si\n0.000000 0.500000 0.375086 Si\n0.000000 0.500000 0.875005 Si\n0.500000 0.500000 0.249976 I\n0.500000 0.500000 0.750024 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.348814 0.947482 0.179158 O\n0.348657 0.947435 0.679115 O\n0.052497 0.641668 0.174395 O\n0.052590 0.641793 0.674344 O\n0.358316 0.651207 0.026246 O\n0.358227 0.651317 0.526298 O\n0.651186 0.052518 0.179158 O\n0.651343 0.052565 0.679115 O\n0.947503 0.358332 0.174395 O\n0.947410 0.358207 0.674344 O\n0.641684 0.348793 0.026246 O\n0.641773 0.348683 0.526298 O\n0.348657 0.052565 0.320885 O\n0.348814 0.052518 0.820842 O\n0.052590 0.358207 0.325656 O\n0.052497 0.358332 0.825605 O\n0.358227 0.348683 0.473702 O\n0.358316 0.348793 0.973754 O\n0.651343 0.947435 0.320885 O\n0.651186 0.947482 0.820842 O\n0.947410 0.641793 0.325656 O\n0.947503 0.641668 0.825605 O\n0.641773 0.651317 0.473702 O\n0.641684 0.651207 0.973754 O\n0.848835 0.858300 0.223767 O\n0.848930 0.858477 0.723541 O\n0.552495 0.848814 0.070843 O\n0.552896 0.848953 0.570770 O\n0.858304 0.552501 0.075589 O\n0.858461 0.552890 0.575524 O\n0.151070 0.858477 0.276459 O\n0.151165 0.858300 0.776233 O\n0.447104 0.848953 0.429230 O\n0.447505 0.848814 0.929157 O\n0.141539 0.552890 0.424476 O\n0.141696 0.552501 0.924411 O\n0.848930 0.141523 0.276459 O\n0.848835 0.141700 0.776233 O\n0.552896 0.151047 0.429230 O\n0.552495 0.151186 0.929157 O\n0.858461 0.447110 0.424476 O\n0.858304 0.447499 0.924411 O\n0.151165 0.141700 0.223767 O\n0.151070 0.141523 0.723541 O\n0.447505 0.151186 0.070843 O\n0.447104 0.151047 0.570770 O\n0.141696 0.447499 0.075589 O\n0.141539 0.447110 0.575524 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"I",
"Cl",
"O"
],
"chemical_system": "Al-Cl-I-Na-O-Si",
"density": 2.452720354686352,
"density_atomic": 0.061411378384627104,
"volume": 1498.0937152035988,
"volume_molar": 9.80622959198633,
"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
"formula_reduced": "Na16Al12Si12I3ClO48",
"formula_anonymous": "AB3C12D12E16F48",
"energy": -655.10928042,
"energy_per_atom": -7.120753048043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.38228042,
"band_gap": 4.234999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.044118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.505000Z",
"spacegroup": 16
},
{
"id": "mp-1211222",
"created_at": "2022-09-04T14:42:50.145432Z",
"structure_string": "Na8 Al12 Si12 H4 N4 O48\n1.0\n5.375566 0.000000 0.000000\n0.000000 15.562973 0.000000\n0.000000 0.000000 17.697073\nNa Al Si H N O\n8 12 12 4 4 48\ndirect\n0.691742 0.724643 0.404710 Na\n0.191742 0.275357 0.595290 Na\n0.691742 0.775357 0.904710 Na\n0.191742 0.224643 0.095290 Na\n0.195716 0.769908 0.089768 Na\n0.695716 0.230092 0.910232 Na\n0.195716 0.730092 0.589768 Na\n0.695716 0.269908 0.410232 Na\n0.722129 0.756618 0.191335 Al\n0.222129 0.243382 0.808665 Al\n0.722129 0.743382 0.691335 Al\n0.222129 0.256618 0.308665 Al\n0.759420 0.395030 0.039635 Al\n0.259420 0.604970 0.960365 Al\n0.759420 0.104970 0.539635 Al\n0.259420 0.895030 0.460365 Al\n0.745906 0.398549 0.544458 Al\n0.245906 0.601451 0.455542 Al\n0.745906 0.101451 0.044458 Al\n0.245906 0.898549 0.955542 Al\n0.788963 0.453628 0.175059 Si\n0.288963 0.546372 0.824941 Si\n0.788963 0.046372 0.675059 Si\n0.288963 0.953628 0.324941 Si\n0.748799 0.891647 0.053448 Si\n0.248799 0.108353 0.946552 Si\n0.748799 0.608353 0.553448 Si\n0.248799 0.391647 0.446552 Si\n0.758327 0.612596 0.062492 Si\n0.258327 0.387404 0.937508 Si\n0.758327 0.887404 0.562492 Si\n0.258327 0.112596 0.437508 Si\n0.563055 0.473871 0.220147 H\n0.063055 0.526129 0.779853 H\n0.563055 0.026129 0.720147 H\n0.063055 0.973871 0.279853 H\n0.564116 0.994846 0.280622 N\n0.064116 0.005154 0.719378 N\n0.564116 0.505154 0.780622 N\n0.064116 0.494846 0.219378 N\n0.812320 0.840905 0.131988 O\n0.312320 0.159095 0.868012 O\n0.812320 0.659095 0.631988 O\n0.312320 0.340905 0.368012 O\n0.399639 0.778111 0.203501 O\n0.899639 0.221889 0.796499 O\n0.399639 0.721889 0.703501 O\n0.899639 0.278111 0.296499 O\n0.765894 0.505713 0.085315 O\n0.265894 0.494287 0.914685 O\n0.765894 0.994287 0.585315 O\n0.265894 0.005713 0.414685 O\n0.761858 0.994068 0.065055 O\n0.261858 0.005932 0.934945 O\n0.761858 0.505932 0.565055 O\n0.261858 0.494068 0.434945 O\n0.477105 0.860369 0.020037 O\n0.977105 0.139631 0.979963 O\n0.477105 0.639631 0.520037 O\n0.977105 0.360369 0.479963 O\n0.807897 0.663275 0.140303 O\n0.307897 0.336725 0.859697 O\n0.807897 0.836725 0.640303 O\n0.307897 0.163275 0.359697 O\n0.974625 0.627757 0.000058 O\n0.474625 0.372243 0.999942 O\n0.974625 0.872243 0.500058 O\n0.474625 0.127757 0.499942 O\n0.963128 0.858336 0.992431 O\n0.463128 0.141664 0.007569 O\n0.963128 0.641664 0.492431 O\n0.463128 0.358336 0.507569 O\n0.489597 0.631556 0.024631 O\n0.989597 0.368444 0.975369 O\n0.489597 0.868444 0.524631 O\n0.989597 0.131556 0.475369 O\n0.810595 0.360633 0.133123 O\n0.310595 0.639367 0.866877 O\n0.810595 0.139367 0.633123 O\n0.310595 0.860633 0.366877 O\n0.807930 0.158708 0.130363 O\n0.307930 0.841292 0.869637 O\n0.807930 0.341292 0.630363 O\n0.307930 0.658708 0.369637 O\n0.800939 0.760068 0.287232 O\n0.300939 0.239932 0.712768 O\n0.800939 0.739932 0.787232 O\n0.300939 0.260068 0.212768 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"H",
"N",
"O"
],
"chemical_system": "Al-H-N-Na-O-Si",
"density": 1.8761283605284822,
"density_atomic": 0.05943803828915157,
"volume": 1480.5333845626171,
"volume_molar": 10.13179595649465,
"formula_full": "Na8 Al12 Si12 H4 N4 O48",
"formula_reduced": "Na2Al3Si3HNO12",
"formula_anonymous": "ABC2D3E3F12",
"energy": -598.49644573,
"energy_per_atom": -6.801095974204546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.80444573,
"band_gap": 0.186,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.8922039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.502000Z",
"spacegroup": 33
},
{
"id": "mp-695601",
"created_at": "2022-09-04T14:45:08.232588Z",
"structure_string": "Na7 Al12 Si12 H6 Cl1 O48\n1.0\n9.228429 0.000000 0.000000\n0.003880 9.382949 0.000000\n0.879838 0.044491 18.481528\nNa Al Si H Cl O\n7 12 12 6 1 48\ndirect\n0.729638 0.299238 0.863306 Na\n0.264632 0.297798 0.133895 Na\n0.732383 0.269082 0.362337 Na\n0.190124 0.754485 0.092111 Na\n0.101415 0.788970 0.580931 Na\n0.811303 0.758624 0.910323 Na\n0.891941 0.790000 0.410450 Na\n0.767682 0.012030 0.737766 Al\n0.761762 0.007131 0.231621 Al\n0.236350 0.006411 0.762009 Al\n0.230668 0.013008 0.262957 Al\n0.498481 0.265640 0.998749 Al\n0.506001 0.260104 0.493645 Al\n0.968944 0.500703 0.632428 Al\n0.979122 0.506778 0.123565 Al\n0.017289 0.505031 0.875864 Al\n0.005738 0.508881 0.372047 Al\n0.497275 0.754424 0.999378 Al\n0.490695 0.743765 0.490720 Al\n0.998901 0.262174 0.753892 Si\n0.992725 0.266323 0.249246 Si\n0.748135 0.507702 0.003995 Si\n0.748108 0.501585 0.499631 Si\n0.248146 0.505992 0.994632 Si\n0.253043 0.507045 0.492790 Si\n0.000639 0.756225 0.751128 Si\n0.001927 0.758529 0.245554 Si\n0.516137 0.007608 0.619792 Si\n0.489026 0.007396 0.880040 Si\n0.484644 0.010112 0.376902 Si\n0.507574 0.008524 0.116941 Si\n0.204069 0.446981 0.608316 H\n0.579044 0.776884 0.601065 H\n0.310213 0.902518 0.663839 H\n0.694925 0.927152 0.839477 H\n0.702058 0.932110 0.339484 H\n0.304907 0.927400 0.163638 H\n0.987493 0.969997 0.497833 Cl\n0.358096 0.994233 0.673031 O\n0.645852 0.012021 0.822039 O\n0.355947 0.014160 0.178175 O\n0.639931 0.003236 0.317730 O\n0.493767 0.157734 0.920723 O\n0.497885 0.166688 0.411076 O\n0.501216 0.132614 0.564142 O\n0.502847 0.160299 0.077574 O\n0.137158 0.158288 0.763028 O\n0.847118 0.174259 0.745321 O\n0.139578 0.170765 0.257039 O\n0.846193 0.169379 0.241325 O\n0.027541 0.361025 0.682834 O\n0.965609 0.356392 0.826550 O\n0.028652 0.362095 0.177388 O\n0.958414 0.359312 0.322403 O\n0.366435 0.382455 0.507677 O\n0.651152 0.371083 0.979377 O\n0.345410 0.369303 0.018574 O\n0.671746 0.349672 0.480636 O\n0.177372 0.477607 0.918170 O\n0.153062 0.484775 0.426300 O\n0.832471 0.490091 0.574242 O\n0.819592 0.479110 0.080468 O\n0.148698 0.505545 0.575359 O\n0.129552 0.528308 0.062506 O\n0.867085 0.534266 0.936435 O\n0.855484 0.549049 0.431005 O\n0.339254 0.656657 0.992831 O\n0.318537 0.669281 0.495268 O\n0.629317 0.630704 0.509517 O\n0.656309 0.658187 0.006726 O\n0.015319 0.664457 0.824354 O\n0.973936 0.665699 0.677081 O\n0.021518 0.664403 0.318353 O\n0.985653 0.669480 0.171471 O\n0.146989 0.853551 0.731373 O\n0.145859 0.861716 0.228801 O\n0.859014 0.861998 0.768611 O\n0.860449 0.862891 0.263525 O\n0.539582 0.867781 0.924202 O\n0.507606 0.841236 0.580539 O\n0.452608 0.871168 0.072683 O\n0.523636 0.876413 0.427513 O\n0.352261 0.985839 0.831335 O\n0.344006 0.987186 0.332080 O\n0.653209 0.993371 0.667485 O\n0.652121 0.984360 0.160128 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-Na-O-Si",
"density": 1.6925930480642768,
"density_atomic": 0.05373947824953996,
"volume": 1600.3132669181844,
"volume_molar": 11.206176457531116,
"formula_full": "Na7 Al12 Si12 H6 Cl1 O48",
"formula_reduced": "Na7Al12Si12H6ClO48",
"formula_anonymous": "AB6C7D12E12F48",
"energy": -628.91257283,
"energy_per_atom": -7.312936893372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.32257283,
"band_gap": 3.6089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.983000Z",
"spacegroup": 1
},
{
"id": "mp-1251466",
"created_at": "2022-09-04T14:47:45.822784Z",
"structure_string": "Na7 Al12 Si12 H6 Cl1 O48\n1.0\n9.363839 -0.012842 -0.064108\n-0.011919 9.184603 -0.258964\n-0.122196 -0.517776 18.339435\nNa Al Si H Cl O\n7 12 12 6 1 48\ndirect\n0.286867 0.775798 0.115295 Na\n0.271068 0.216338 0.884514 Na\n0.221287 0.826530 0.592076 Na\n0.715847 0.225863 0.879748 Na\n0.816337 0.092737 0.444843 Na\n0.751394 0.808912 0.120228 Na\n0.771364 0.821124 0.607377 Na\n0.011022 0.767833 0.253705 Al\n0.014432 0.762092 0.753947 Al\n0.029471 0.238693 0.246536 Al\n0.025984 0.232928 0.740448 Al\n0.266015 0.503208 0.004547 Al\n0.262330 0.516520 0.504377 Al\n0.515501 0.964291 0.369695 Al\n0.514172 0.965759 0.874827 Al\n0.511738 0.032965 0.127390 Al\n0.515236 0.028601 0.625273 Al\n0.762119 0.494812 0.997778 Al\n0.748400 0.481813 0.499817 Al\n0.265482 0.994614 0.245193 Si\n0.268396 0.990135 0.744523 Si\n0.527628 0.747206 0.003549 Si\n0.515166 0.749386 0.501082 Si\n0.504879 0.250756 0.000180 Si\n0.508437 0.258193 0.497561 Si\n0.760398 0.015698 0.259000 Si\n0.763365 0.007205 0.753395 Si\n0.014573 0.531889 0.378475 Si\n0.018453 0.474710 0.120060 Si\n0.017636 0.468293 0.617892 Si\n0.015798 0.530086 0.879295 Si\n0.363135 0.159452 0.407953 H\n0.815251 0.654942 0.415634 H\n0.873210 0.346129 0.324250 H\n0.865459 0.582902 0.198389 H\n0.865876 0.581245 0.697257 H\n0.900875 0.356648 0.819917 H\n0.970295 0.902351 0.514734 Cl\n0.973257 0.379067 0.324382 O\n0.956876 0.619701 0.181893 O\n0.000209 0.385052 0.812284 O\n0.963281 0.605372 0.683718 O\n0.157925 0.541721 0.083661 O\n0.160074 0.534701 0.585071 O\n0.136186 0.488226 0.432547 O\n0.155719 0.492249 0.925543 O\n0.171967 0.136601 0.273069 O\n0.160177 0.852253 0.222939 O\n0.172551 0.136370 0.768075 O\n0.163928 0.848526 0.723021 O\n0.373304 0.951993 0.310296 O\n0.346171 0.019570 0.169346 O\n0.366669 0.966328 0.815588 O\n0.352188 0.016157 0.669265 O\n0.380635 0.371978 0.496537 O\n0.384156 0.648781 0.012970 O\n0.350839 0.334769 0.997722 O\n0.354430 0.681297 0.502833 O\n0.535099 0.185552 0.078404 O\n0.530243 0.177761 0.571237 O\n0.548958 0.820189 0.423705 O\n0.530847 0.812040 0.923950 O\n0.454176 0.128661 0.428803 O\n0.493513 0.128287 0.930895 O\n0.521440 0.871264 0.071339 O\n0.530667 0.871081 0.568025 O\n0.638439 0.355368 0.978222 O\n0.664291 0.317729 0.469857 O\n0.641236 0.630112 0.517663 O\n0.676598 0.659196 0.021648 O\n0.652400 0.007739 0.189709 O\n0.680510 0.024670 0.338340 O\n0.666559 0.019565 0.680607 O\n0.672085 0.001884 0.827531 O\n0.865131 0.157069 0.258100 O\n0.863531 0.155903 0.765730 O\n0.852681 0.863028 0.250295 O\n0.860390 0.860587 0.738491 O\n0.880108 0.452682 0.068873 O\n0.850302 0.554949 0.419856 O\n0.863772 0.501453 0.917032 O\n0.880263 0.457892 0.563973 O\n0.049467 0.344500 0.172798 O\n0.036938 0.321836 0.660514 O\n0.032811 0.668421 0.330606 O\n0.026605 0.675416 0.834979 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-Na-O-Si",
"density": 1.71879450070957,
"density_atomic": 0.054571368937114506,
"volume": 1575.9179524908452,
"volume_molar": 11.03534853036147,
"formula_full": "Na7 Al12 Si12 H6 Cl1 O48",
"formula_reduced": "Na7Al12Si12H6ClO48",
"formula_anonymous": "AB6C7D12E12F48",
"energy": -630.4279692800001,
"energy_per_atom": -7.330557782325582,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.83796928,
"band_gap": 3.6197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.630000Z",
"spacegroup": 1
},
{
"id": "mp-1173717",
"created_at": "2022-09-04T14:40:57.469171Z",
"structure_string": "Na8 Al6 Si6 C2 N2 O26\n1.0\n6.361148 -6.362367 0.000000\n6.361148 6.362367 0.000000\n0.000000 0.000000 9.188489\nNa Al Si C N O\n8 6 6 2 2 26\ndirect\n0.808524 0.691386 0.197251 Na\n0.191476 0.308614 0.197251 Na\n0.311081 0.810969 0.303619 Na\n0.688919 0.189031 0.303619 Na\n0.691386 0.808524 0.697251 Na\n0.308614 0.191476 0.697251 Na\n0.189031 0.688919 0.803619 Na\n0.810969 0.311081 0.803619 Na\n0.750856 0.000178 0.000216 Al\n0.500000 0.500000 0.249865 Al\n0.999822 0.249144 0.500216 Al\n0.000178 0.750856 0.500216 Al\n0.500000 0.500000 0.749865 Al\n0.249144 0.999822 0.000216 Al\n0.499857 0.748580 0.999860 Si\n0.000000 0.000000 0.250057 Si\n0.251420 0.500143 0.499860 Si\n0.748580 0.499857 0.499860 Si\n0.000000 0.000000 0.750057 Si\n0.500143 0.251420 0.999860 Si\n0.000000 0.500000 0.999994 C\n0.500000 0.000000 0.499994 C\n0.500000 0.000000 0.369356 N\n0.000000 0.500000 0.869356 N\n0.355528 0.845363 0.052204 O\n0.644472 0.154637 0.052204 O\n0.555505 0.649948 0.139986 O\n0.444495 0.350052 0.139986 O\n0.000000 0.500000 0.134077 O\n0.859550 0.944295 0.150242 O\n0.140450 0.055705 0.150242 O\n0.055022 0.858956 0.349236 O\n0.944978 0.141044 0.349236 O\n0.349512 0.554777 0.358953 O\n0.650488 0.445223 0.358953 O\n0.846799 0.643229 0.446757 O\n0.153201 0.356771 0.446757 O\n0.154637 0.644472 0.552204 O\n0.845363 0.355528 0.552204 O\n0.649948 0.555505 0.639986 O\n0.350052 0.444495 0.639986 O\n0.500000 0.000000 0.634077 O\n0.944295 0.859550 0.650242 O\n0.055705 0.140450 0.650242 O\n0.858956 0.055022 0.849236 O\n0.141044 0.944978 0.849236 O\n0.445223 0.650488 0.858953 O\n0.554777 0.349512 0.858953 O\n0.643229 0.846799 0.946757 O\n0.356771 0.153201 0.946757 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"C",
"N",
"O"
],
"chemical_system": "Al-C-N-Na-O-Si",
"density": 2.193221176163981,
"density_atomic": 0.06722668431376777,
"volume": 743.7522839388375,
"volume_molar": 8.957961888902334,
"formula_full": "Na8 Al6 Si6 C2 N2 O26",
"formula_reduced": "Na4Al3Si3CNO13",
"formula_anonymous": "ABC3D3E4F13",
"energy": -371.75445802,
"energy_per_atom": -7.4350891604000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.17045802,
"band_gap": 4.369400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.678000Z",
"spacegroup": 37
},
{
"id": "mp-1220843",
"created_at": "2022-09-04T14:44:23.414277Z",
"structure_string": "Na8 Al6 Si6 Br1 Cl1 O24\n1.0\n8.988991 0.000000 0.000000\n0.000000 8.988991 0.000000\n0.000000 0.000000 8.988991\nNa Al Si Br Cl O\n8 6 6 1 1 24\ndirect\n0.318911 0.681089 0.318911 Na\n0.681089 0.318911 0.318911 Na\n0.318911 0.318911 0.681089 Na\n0.681089 0.681089 0.681089 Na\n0.817254 0.817254 0.182746 Na\n0.182746 0.817254 0.817254 Na\n0.817254 0.182746 0.817254 Na\n0.182746 0.182746 0.182746 Na\n0.500000 0.000000 0.249991 Al\n0.000000 0.750009 0.500000 Al\n0.249991 0.500000 0.000000 Al\n0.000000 0.249991 0.500000 Al\n0.750009 0.500000 0.000000 Al\n0.500000 0.000000 0.750009 Al\n0.000000 0.500000 0.250014 Si\n0.500000 0.749986 0.000000 Si\n0.250014 0.000000 0.500000 Si\n0.500000 0.250014 0.000000 Si\n0.749986 0.000000 0.500000 Si\n0.000000 0.500000 0.749986 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Cl\n0.350016 0.939806 0.359849 O\n0.060194 0.640151 0.350016 O\n0.359849 0.649984 0.060194 O\n0.649984 0.060194 0.359849 O\n0.939806 0.359849 0.350016 O\n0.640151 0.350016 0.060194 O\n0.350016 0.060194 0.640151 O\n0.060194 0.359849 0.649984 O\n0.359849 0.350016 0.939806 O\n0.649984 0.939806 0.640151 O\n0.939806 0.640151 0.649984 O\n0.640151 0.649984 0.939806 O\n0.849980 0.859805 0.439873 O\n0.560127 0.849980 0.140195 O\n0.859805 0.560127 0.150020 O\n0.150020 0.859805 0.560127 O\n0.439873 0.849980 0.859805 O\n0.140195 0.560127 0.849980 O\n0.849980 0.140195 0.560127 O\n0.560127 0.150020 0.859805 O\n0.859805 0.439873 0.849980 O\n0.150020 0.140195 0.439873 O\n0.439873 0.150020 0.140195 O\n0.140195 0.439873 0.150020 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"Br",
"Cl",
"O"
],
"chemical_system": "Al-Br-Cl-Na-O-Si",
"density": 2.317447205196419,
"density_atomic": 0.06333226129132931,
"volume": 726.3280840139174,
"volume_molar": 9.508804260593296,
"formula_full": "Na8 Al6 Si6 Br1 Cl1 O24",
"formula_reduced": "Na8Al6Si6BrClO24",
"formula_anonymous": "ABC6D6E8F24",
"energy": -329.23304801,
"energy_per_atom": -7.157240174130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.59704801,
"band_gap": 4.7201,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.617000Z",
"spacegroup": 195
},
{
"id": "mp-1173755",
"created_at": "2022-09-04T14:39:20.919241Z",
"structure_string": "Na8 Al6 Si6 B2 O24 F8\n1.0\n8.970146 0.000000 0.000000\n-0.068472 9.149688 0.000000\n-0.043810 -0.195754 9.436015\nNa Al Si B O F\n8 6 6 2 24 8\ndirect\n0.776982 0.754937 0.770829 Na\n0.255233 0.746146 0.260235 Na\n0.274139 0.719743 0.696375 Na\n0.707564 0.696974 0.249190 Na\n0.284487 0.294540 0.294669 Na\n0.720715 0.292763 0.713903 Na\n0.237133 0.244518 0.727675 Na\n0.759741 0.254207 0.229061 Na\n0.236529 0.001093 0.484879 Al\n0.728312 0.996799 0.492818 Al\n0.491590 0.746576 0.972650 Al\n0.026949 0.489667 0.721772 Al\n0.021960 0.511969 0.260273 Al\n0.492640 0.253985 0.004622 Al\n0.491013 0.988526 0.234486 Si\n0.484971 0.012209 0.742799 Si\n0.977769 0.749622 0.505171 Si\n0.757226 0.499708 0.977831 Si\n0.236981 0.496662 0.989666 Si\n0.984482 0.249516 0.470389 Si\n0.979417 0.057469 0.974818 B\n0.516146 0.539428 0.519988 B\n0.628878 0.945026 0.338431 O\n0.337342 0.977272 0.643539 O\n0.457747 0.843894 0.132301 O\n0.522741 0.863892 0.829380 O\n0.125283 0.845754 0.461612 O\n0.830245 0.846075 0.545997 O\n0.015865 0.670517 0.655303 O\n0.932365 0.647340 0.367256 O\n0.339332 0.631455 0.927673 O\n0.659699 0.650984 0.991970 O\n0.129662 0.572907 0.110636 O\n0.852803 0.513222 0.832161 O\n0.127740 0.421514 0.871324 O\n0.867515 0.492866 0.119184 O\n0.341541 0.366572 0.054641 O\n0.658600 0.347926 0.959764 O\n0.000841 0.329164 0.317453 O\n0.947381 0.351274 0.609660 O\n0.141725 0.165705 0.503786 O\n0.841128 0.142131 0.445074 O\n0.529573 0.136456 0.147036 O\n0.446149 0.152827 0.846944 O\n0.340431 0.017948 0.328490 O\n0.626041 0.057666 0.642956 O\n0.550978 0.599613 0.646613 F\n0.527719 0.395807 0.504078 F\n0.203622 0.526026 0.354325 F\n0.479428 0.630442 0.418281 F\n0.638961 0.461131 0.245913 F\n0.226789 0.478056 0.636375 F\n0.851729 0.001873 0.019323 F\n0.020879 0.034728 0.841131 F\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"B",
"O",
"F"
],
"chemical_system": "Al-B-F-Na-O-Si",
"density": 2.298344426784869,
"density_atomic": 0.06972673673689772,
"volume": 774.4518462660894,
"volume_molar": 8.636774129733835,
"formula_full": "Na8 Al6 Si6 B2 O24 F8",
"formula_reduced": "Na4Al3Si3B(O3F)4",
"formula_anonymous": "AB3C3D4E4F12",
"energy": -374.62235005,
"energy_per_atom": -6.937450926851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.43835005,
"band_gap": 0.532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9962073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.544000Z",
"spacegroup": 1
},
{
"id": "mp-694981",
"created_at": "2022-09-04T14:42:16.884382Z",
"structure_string": "Na8 Al6 Si6 B2 H8 O24\n1.0\n8.987247 0.000000 0.000000\n0.000000 8.987247 0.000000\n0.000000 0.000000 8.987247\nNa Al Si B H O\n8 6 6 2 8 24\ndirect\n0.821287 0.821287 0.178713 Na\n0.821287 0.178713 0.821287 Na\n0.178713 0.821287 0.821287 Na\n0.178713 0.178713 0.178713 Na\n0.321287 0.321287 0.678713 Na\n0.321287 0.678713 0.321287 Na\n0.678713 0.321287 0.321287 Na\n0.678713 0.678713 0.678713 Na\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.750000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.579160 0.579160 0.420840 H\n0.579160 0.420840 0.579160 H\n0.079160 0.079160 0.920840 H\n0.079160 0.920840 0.079160 H\n0.420840 0.579160 0.579160 H\n0.420840 0.420840 0.420840 H\n0.920840 0.920840 0.920840 H\n0.920840 0.079160 0.079160 H\n0.561803 0.860361 0.149617 O\n0.561803 0.139639 0.850383 O\n0.850383 0.561803 0.139639 O\n0.850383 0.438197 0.860361 O\n0.860361 0.149617 0.561803 O\n0.860361 0.850383 0.438197 O\n0.061803 0.350383 0.639639 O\n0.061803 0.649617 0.360361 O\n0.139639 0.850383 0.561803 O\n0.139639 0.149617 0.438197 O\n0.149617 0.561803 0.860361 O\n0.149617 0.438197 0.139639 O\n0.350383 0.360361 0.938197 O\n0.350383 0.639639 0.061803 O\n0.360361 0.061803 0.649617 O\n0.360361 0.938197 0.350383 O\n0.438197 0.860361 0.850383 O\n0.438197 0.139639 0.149617 O\n0.639639 0.061803 0.350383 O\n0.639639 0.938197 0.649617 O\n0.649617 0.360361 0.061803 O\n0.649617 0.639639 0.938197 O\n0.938197 0.350383 0.360361 O\n0.938197 0.649617 0.639639 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-H-Na-O-Si",
"density": 2.122819484896894,
"density_atomic": 0.07438985747010235,
"volume": 725.9054101791077,
"volume_molar": 8.095378812118748,
"formula_full": "Na8 Al6 Si6 B2 H8 O24",
"formula_reduced": "Na4Al3Si3B(HO3)4",
"formula_anonymous": "AB3C3D4E4F12",
"energy": -363.86048339,
"energy_per_atom": -6.738157099814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.94048339,
"band_gap": 4.9472,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.546000Z",
"spacegroup": 218
},
{
"id": "mp-534773",
"created_at": "2022-09-04T14:42:51.517297Z",
"structure_string": "Na2 Al17 Si11 B7 H6 O62\n1.0\n9.484622 0.000000 0.000000\n-3.921137 8.641318 0.000000\n-2.022226 -3.096637 12.746518\nNa Al Si B H O\n2 17 11 7 6 62\ndirect\n0.397166 0.396890 0.396905 Na\n0.864304 0.857591 0.856893 Na\n0.866492 0.431043 0.192629 Al\n0.365234 0.591045 0.029622 Al\n0.013665 0.195470 0.193913 Al\n0.287270 0.284849 0.103396 Al\n0.598501 0.375488 0.030818 Al\n0.754223 0.086078 0.310863 Al\n0.359023 0.919967 0.697898 Al\n0.866491 0.080498 0.535842 Al\n0.183715 0.003201 0.188721 Al\n0.519207 0.689122 0.679365 Al\n0.079287 0.864883 0.534086 Al\n0.253252 0.588105 0.808288 Al\n0.425105 0.867058 0.195594 Al\n0.078838 0.752475 0.306290 Al\n0.688603 0.518611 0.680365 Al\n0.586439 0.252927 0.808425 Al\n0.919831 0.360038 0.698561 Al\n0.707818 0.882545 0.078865 Si\n0.773358 0.585831 0.390545 Si\n0.670130 0.290407 0.482189 Si\n0.196104 0.390932 0.578423 Si\n0.266845 0.078416 0.889908 Si\n0.388930 0.196563 0.578548 Si\n0.160422 0.782602 0.987013 Si\n0.585858 0.775021 0.390505 Si\n0.289196 0.672362 0.481365 Si\n0.081795 0.267443 0.887958 Si\n0.789775 0.169274 0.984924 Si\n0.204135 0.533131 0.201816 B\n0.892775 0.695869 0.080719 B\n0.695523 0.024486 0.705109 B\n0.532474 0.203712 0.199390 B\n0.036417 0.037357 0.364458 B\n0.023812 0.695161 0.704214 B\n0.538497 0.538607 0.863878 B\n0.987256 0.362208 0.358894 H\n0.552248 0.552714 0.172827 H\n0.478519 0.862014 0.859157 H\n0.030137 0.028108 0.666789 H\n0.355656 0.987227 0.358253 H\n0.859468 0.480310 0.860704 H\n0.274674 0.898372 0.101518 O\n0.010714 0.804064 0.179770 O\n0.521837 0.801943 0.088069 O\n0.873508 0.585864 0.299972 O\n0.310405 0.641404 0.158615 O\n0.088667 0.566708 0.234482 O\n0.770184 0.752172 0.047141 O\n0.671890 0.398967 0.396849 O\n0.768627 0.392541 0.601285 O\n0.516458 0.311611 0.687798 O\n0.195496 0.480340 0.479883 O\n0.628753 0.629973 0.341898 O\n0.485665 0.486406 0.103128 O\n0.914361 0.294496 0.291224 O\n0.208488 0.388949 0.205787 O\n0.809465 0.529495 0.089931 O\n0.736235 0.166105 0.442521 O\n0.373637 0.090684 0.804677 O\n0.013541 0.302950 0.589324 O\n0.812445 0.134989 0.666463 O\n0.578528 0.067688 0.730812 O\n0.102559 0.104685 0.101417 O\n0.177347 0.896483 0.903181 O\n0.259158 0.260492 0.537634 O\n0.641656 0.311757 0.157400 O\n0.922313 0.072169 0.398552 O\n0.116433 0.115727 0.293963 O\n0.387823 0.205776 0.203901 O\n0.478167 0.195968 0.480125 O\n0.709182 0.978080 0.983033 O\n0.116994 0.116204 0.845693 O\n0.696283 0.891069 0.498111 O\n0.899385 0.274318 0.101988 O\n0.394841 0.796464 0.795814 O\n0.013899 0.013411 0.590989 O\n0.689567 0.884965 0.720390 O\n0.568133 0.088213 0.231794 O\n0.067248 0.920083 0.396427 O\n0.228372 0.656421 0.947149 O\n0.301642 0.013919 0.589062 O\n0.291406 0.913338 0.290196 O\n0.889118 0.695842 0.498345 O\n0.815963 0.018150 0.187694 O\n0.561640 0.561494 0.589482 O\n0.134164 0.811539 0.665338 O\n0.422889 0.572346 0.899919 O\n0.613329 0.613517 0.792857 O\n0.884298 0.689173 0.719326 O\n0.164384 0.737948 0.441313 O\n0.586934 0.875644 0.299296 O\n0.974809 0.697646 0.991049 O\n0.206636 0.374649 0.000758 O\n0.392855 0.770174 0.600515 O\n0.398582 0.674851 0.396428 O\n0.067167 0.578548 0.730508 O\n0.569010 0.420832 0.898624 O\n0.795833 0.396899 0.796403 O\n0.312166 0.518660 0.687439 O\n0.376189 0.207117 0.000755 O\n0.094853 0.374733 0.803230 O\n0.657860 0.230202 0.947575 O\n0.899406 0.184992 0.900337 O\n",
"nsites": 105,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-H-Na-O-Si",
"density": 2.999832420266012,
"density_atomic": 0.10050732648596793,
"volume": 1044.6999604019843,
"volume_molar": 5.991743060483024,
"formula_full": "Na2 Al17 Si11 B7 H6 O62",
"formula_reduced": "Na2Al17Si11B7(H3O31)2",
"formula_anonymous": "A2B6C7D11E17F62",
"energy": -822.29758831,
"energy_per_atom": -7.8314056029523815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -779.70358831,
"band_gap": 4.069699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.657000Z",
"spacegroup": 1
},
{
"id": "mp-43068",
"created_at": "2022-09-04T14:43:17.457117Z",
"structure_string": "Na6 Al6 Si6 Ag2 Br2 O24\n1.0\n6.394421 6.389517 0.000000\n-6.394421 6.389517 0.000000\n0.000000 0.001891 9.044048\nNa Al Si Ag Br O\n6 6 6 2 2 24\ndirect\n0.812110 0.309678 0.190570 Na\n0.688872 0.190422 0.689457 Na\n0.309678 0.812110 0.690570 Na\n0.689424 0.809697 0.309684 Na\n0.190422 0.688872 0.189457 Na\n0.809697 0.689424 0.809684 Na\n0.498535 0.499673 0.749716 Al\n0.001815 0.249952 0.501136 Al\n0.750022 0.999945 0.000076 Al\n0.249952 0.001815 0.001136 Al\n0.999945 0.750021 0.500076 Al\n0.499673 0.498535 0.249716 Al\n0.250033 0.500547 0.500563 Si\n0.500547 0.250033 0.000563 Si\n0.000068 0.999844 0.249681 Si\n0.999844 0.000068 0.749681 Si\n0.499527 0.749980 0.000352 Si\n0.749980 0.499527 0.500352 Si\n0.164993 0.335062 0.835934 Ag\n0.335062 0.164993 0.335934 Ag\n0.997030 0.502863 0.001157 Br\n0.502863 0.997030 0.501157 Br\n0.348109 0.443071 0.358810 O\n0.650790 0.443553 0.641640 O\n0.149557 0.361956 0.560500 O\n0.850320 0.359251 0.444463 O\n0.443071 0.348109 0.858810 O\n0.560682 0.352020 0.137729 O\n0.361956 0.149557 0.060500 O\n0.640906 0.150340 0.942794 O\n0.056623 0.141082 0.348851 O\n0.940874 0.137777 0.648081 O\n0.141082 0.056623 0.848851 O\n0.858201 0.056559 0.151567 O\n0.137777 0.940874 0.148081 O\n0.859327 0.943159 0.849616 O\n0.056559 0.858201 0.651567 O\n0.943159 0.859327 0.349616 O\n0.359251 0.850320 0.944463 O\n0.641472 0.848397 0.056207 O\n0.443553 0.650790 0.141640 O\n0.555311 0.650400 0.859384 O\n0.150340 0.640906 0.442794 O\n0.848397 0.641472 0.556207 O\n0.352020 0.560682 0.637729 O\n0.650400 0.555311 0.359384 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"Ag",
"Br",
"O"
],
"chemical_system": "Ag-Al-Br-Na-O-Si",
"density": 2.75892360658298,
"density_atomic": 0.06224374591056596,
"volume": 739.0300716491975,
"volume_molar": 9.675093733357288,
"formula_full": "Na6 Al6 Si6 Ag2 Br2 O24",
"formula_reduced": "Na3Al3Si3AgBrO12",
"formula_anonymous": "ABC3D3E3F12",
"energy": -325.67048485,
"energy_per_atom": -7.079793148913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.11448485,
"band_gap": 3.3353,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.698000Z",
"spacegroup": 9
},
{
"id": "mp-707443",
"created_at": "2022-09-04T14:41:57.036268Z",
"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.543116 0.000000 0.000000\n3.220921 5.946009 0.000000\n1.139325 1.075688 8.778848\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.339864 0.385125 0.641929 Na\n0.660136 0.614875 0.358071 Na\n0.657163 0.119477 0.355069 Na\n0.342837 0.880523 0.644931 Na\n0.500000 0.500000 0.000000 Al\n0.996839 0.227774 0.490495 H\n0.003161 0.772226 0.509505 H\n0.175760 0.111094 0.298519 C\n0.824240 0.888906 0.701481 C\n0.815271 0.387037 0.714742 C\n0.184729 0.612963 0.285258 C\n0.357549 0.992902 0.373757 O\n0.642451 0.007098 0.626243 O\n0.969197 0.228734 0.378718 O\n0.030803 0.771266 0.621282 O\n0.165139 0.131337 0.155873 O\n0.834861 0.868663 0.844127 O\n0.024399 0.256497 0.661858 O\n0.975601 0.743503 0.338142 O\n0.782926 0.392387 0.863981 O\n0.217074 0.607613 0.136019 O\n0.647023 0.505255 0.626479 O\n0.352977 0.494745 0.373521 O\n0.358902 0.393729 0.891750 F\n0.641098 0.606271 0.108250 F\n0.635127 0.213870 0.105618 F\n0.364873 0.786130 0.894382 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Al",
"H",
"C",
"O",
"F"
],
"chemical_system": "Al-C-F-H-Na-O",
"density": 2.4598764346889164,
"density_atomic": 0.08783620085594267,
"volume": 341.5448267076355,
"volume_molar": 6.856103407610627,
"formula_full": "Na7 Al1 H2 C4 O12 F4",
"formula_reduced": "Na7AlH2C4(O3F)4",
"formula_anonymous": "AB2C4D4E7F12",
"energy": -193.3478904,
"energy_per_atom": -6.44492968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.2558904,
"band_gap": 4.805499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.689000Z",
"spacegroup": 2
}
]
}