HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10171",
"results": [
{
"id": "mp-1201138",
"created_at": "2022-09-04T14:39:12.723561Z",
"structure_string": "Na4 Mg2 S4 O24\n1.0\n-0.590614 0.000000 -4.955938\n0.000000 -8.573989 0.000000\n-12.193746 0.000000 0.421704\nNa Mg S O\n4 2 4 24\ndirect\n0.663567 0.609053 0.117149 Na\n0.336433 0.109053 0.382851 Na\n0.336433 0.390947 0.882851 Na\n0.663567 0.890947 0.617149 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.536307 0.711015 0.408466 S\n0.463693 0.211015 0.091534 S\n0.463693 0.288985 0.591534 S\n0.536307 0.788985 0.908466 S\n0.646687 0.641351 0.304314 O\n0.353313 0.141351 0.195686 O\n0.353313 0.358649 0.695686 O\n0.646687 0.858649 0.804314 O\n0.690998 0.652883 0.502425 O\n0.309002 0.152883 0.997575 O\n0.309002 0.347117 0.497575 O\n0.690998 0.847117 0.002425 O\n0.557869 0.883248 0.409192 O\n0.442131 0.383248 0.090808 O\n0.442131 0.116752 0.590808 O\n0.557869 0.616752 0.909192 O\n0.247295 0.666278 0.432449 O\n0.752705 0.166278 0.067551 O\n0.752705 0.333722 0.567551 O\n0.247295 0.833722 0.932449 O\n0.902815 0.355094 0.243432 O\n0.097185 0.855094 0.256568 O\n0.097185 0.644906 0.756568 O\n0.902815 0.144906 0.743432 O\n0.096990 0.810231 0.160487 O\n0.903010 0.310231 0.339513 O\n0.903010 0.189769 0.839513 O\n0.096990 0.689769 0.660487 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Na",
"Mg",
"S",
"O"
],
"chemical_system": "Mg-Na-O-S",
"density": 2.0835639689010947,
"density_atomic": 0.06535017397860302,
"volume": 520.2740548346864,
"volume_molar": 9.215187035266,
"formula_full": "Na4 Mg2 S4 O24",
"formula_reduced": "Na2Mg(SO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -193.51368626,
"energy_per_atom": -5.691579007647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.64968626,
"band_gap": 1.01,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.469000Z",
"spacegroup": 14
},
{
"id": "mp-558427",
"created_at": "2022-09-04T14:47:02.312744Z",
"structure_string": "Na12 Mg2 S8 O32\n1.0\n9.289116 0.000000 0.000000\n0.000000 8.311656 0.000000\n0.000000 3.966278 9.088056\nNa Mg S O\n12 2 8 32\ndirect\n0.137162 0.683129 0.889061 Na\n0.151095 0.909974 0.447645 Na\n0.348905 0.409974 0.447645 Na\n0.848905 0.090026 0.552355 Na\n0.015085 0.532804 0.311542 Na\n0.362838 0.183129 0.889061 Na\n0.862838 0.316871 0.110939 Na\n0.984915 0.467196 0.688458 Na\n0.637162 0.816871 0.110939 Na\n0.484915 0.032804 0.311542 Na\n0.515085 0.967196 0.688458 Na\n0.651095 0.590026 0.552355 Na\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.694265 0.224643 0.860214 S\n0.805735 0.724643 0.860214 S\n0.352777 0.653314 0.662045 S\n0.305735 0.775357 0.139786 S\n0.852777 0.846686 0.337955 S\n0.194265 0.275357 0.139786 S\n0.647223 0.346686 0.337955 S\n0.147223 0.153314 0.662045 S\n0.103093 0.318642 0.537151 O\n0.744784 0.820562 0.710950 O\n0.396907 0.818642 0.537151 O\n0.603093 0.181358 0.462849 O\n0.584062 0.501278 0.354264 O\n0.755216 0.320562 0.710950 O\n0.406270 0.666727 0.800976 O\n0.895342 0.842784 0.905803 O\n0.104658 0.157216 0.094197 O\n0.604658 0.342784 0.905803 O\n0.395342 0.657216 0.094197 O\n0.896907 0.681358 0.462849 O\n0.593730 0.333273 0.199024 O\n0.255216 0.179438 0.289050 O\n0.815326 0.155665 0.969310 O\n0.415938 0.498722 0.645736 O\n0.084062 0.998722 0.645736 O\n0.093730 0.166727 0.800976 O\n0.896776 0.575192 0.864762 O\n0.307133 0.140500 0.669030 O\n0.603224 0.075192 0.864762 O\n0.192867 0.640500 0.669030 O\n0.915938 0.001278 0.354264 O\n0.244784 0.679438 0.289050 O\n0.906270 0.833273 0.199024 O\n0.103224 0.424808 0.135238 O\n0.692867 0.859500 0.330970 O\n0.184674 0.844335 0.030690 O\n0.315326 0.344335 0.030690 O\n0.396776 0.924808 0.135238 O\n0.684674 0.655665 0.969310 O\n0.807133 0.359500 0.330970 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Mg",
"S",
"O"
],
"chemical_system": "Mg-Na-O-S",
"density": 2.5866136347279225,
"density_atomic": 0.07695924856996333,
"volume": 701.6700527020976,
"volume_molar": 7.8251033786086115,
"formula_full": "Na12 Mg2 S8 O32",
"formula_reduced": "Na6Mg(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -332.96494614,
"energy_per_atom": -6.166017521111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.98094614,
"band_gap": 5.2539,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.958000Z",
"spacegroup": 14
},
{
"id": "mp-1201755",
"created_at": "2022-09-04T14:46:58.798155Z",
"structure_string": "Na4 Mg2 S4 O24\n1.0\n8.643994 0.000000 0.000000\n0.000000 5.177716 0.000000\n0.000000 1.399909 11.352305\nNa Mg S O\n4 2 4 24\ndirect\n0.433959 0.115477 0.139096 Na\n0.933959 0.884523 0.360904 Na\n0.566041 0.884523 0.860904 Na\n0.066041 0.115477 0.639096 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.209399 0.368249 0.362639 S\n0.709399 0.631751 0.137361 S\n0.790601 0.631751 0.637361 S\n0.290601 0.368249 0.862639 S\n0.213575 0.322290 0.234377 O\n0.713575 0.677710 0.265623 O\n0.786425 0.677710 0.765623 O\n0.286425 0.322290 0.734377 O\n0.361678 0.298060 0.418204 O\n0.861678 0.701940 0.081796 O\n0.638322 0.701940 0.581796 O\n0.138322 0.298060 0.918204 O\n0.083514 0.222729 0.426584 O\n0.583514 0.777271 0.073416 O\n0.916486 0.777271 0.573416 O\n0.416486 0.222729 0.926584 O\n0.183150 0.653607 0.355068 O\n0.683150 0.346393 0.144932 O\n0.816850 0.346393 0.644932 O\n0.316850 0.653607 0.855068 O\n0.501938 0.908711 0.330283 O\n0.001938 0.091289 0.169717 O\n0.498062 0.091289 0.669717 O\n0.998062 0.908711 0.830283 O\n0.198091 0.892111 0.097712 O\n0.698091 0.107889 0.402288 O\n0.801909 0.107889 0.902288 O\n0.301909 0.892111 0.597712 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Na",
"Mg",
"S",
"O"
],
"chemical_system": "Mg-Na-O-S",
"density": 2.1335472953723826,
"density_atomic": 0.06691788158426426,
"volume": 508.08542044455726,
"volume_molar": 8.99929976476737,
"formula_full": "Na4 Mg2 S4 O24",
"formula_reduced": "Na2Mg(SO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -187.31731359,
"energy_per_atom": -5.509332752647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.82931359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5964184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.142000Z",
"spacegroup": 14
},
{
"id": "mp-1210333",
"created_at": "2022-09-04T14:48:17.623850Z",
"structure_string": "Na2 Mg4 S6 O24\n1.0\n0.000000 -8.675280 0.000000\n6.278065 -4.337640 -4.160856\n6.241359 -4.337640 4.875039\nNa Mg S O\n2 4 6 24\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.651393 0.147611 0.052272 Mg\n0.348607 0.852389 0.947728 Mg\n0.851276 0.352389 0.447728 Mg\n0.148724 0.647611 0.552272 Mg\n0.951591 0.750000 0.250000 S\n0.048409 0.250000 0.750000 S\n0.540748 0.455922 0.251270 S\n0.459252 0.544078 0.748730 S\n0.247940 0.044078 0.248730 S\n0.752060 0.955922 0.751270 S\n0.411015 0.071586 0.235745 O\n0.588985 0.928414 0.764255 O\n0.718346 0.428414 0.264255 O\n0.281654 0.571586 0.735745 O\n0.771803 0.911950 0.242524 O\n0.228197 0.088050 0.757476 O\n0.926277 0.588050 0.257476 O\n0.073723 0.411950 0.742524 O\n0.568221 0.281092 0.233894 O\n0.431779 0.718908 0.766106 O\n0.083206 0.218908 0.266106 O\n0.916794 0.781092 0.733894 O\n0.507463 0.616504 0.092196 O\n0.492537 0.383496 0.907804 O\n0.216164 0.883496 0.407804 O\n0.783836 0.116504 0.592196 O\n0.281132 0.017598 0.085411 O\n0.718868 0.982402 0.914589 O\n0.384140 0.482402 0.414589 O\n0.615860 0.517598 0.585411 O\n0.105995 0.791111 0.087422 O\n0.894005 0.208889 0.912578 O\n0.984527 0.708889 0.412578 O\n0.015473 0.291111 0.587422 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Mg",
"S",
"O"
],
"chemical_system": "Mg-Na-O-S",
"density": 2.434532570442861,
"density_atomic": 0.07334877117948146,
"volume": 490.805768400802,
"volume_molar": 8.210281730915527,
"formula_full": "Na2 Mg4 S6 O24",
"formula_reduced": "NaMg2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -233.33633345000004,
"energy_per_atom": -6.481564818055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.84833345,
"band_gap": 0.0003999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0022107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.179000Z",
"spacegroup": 167
},
{
"id": "mp-1030662",
"created_at": "2022-09-04T14:39:58.887721Z",
"structure_string": "Na1 Mg6 Sb1 O8\n1.0\n8.862033 0.000000 0.000000\n0.000000 4.422380 0.000000\n0.000000 0.000000 4.422380\nNa Mg Sb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262528 0.000000 0.500000 Mg\n0.737472 0.000000 0.500000 Mg\n0.262528 0.500000 0.000000 Mg\n0.737472 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Sb\n0.268296 0.000000 0.000000 O\n0.731704 0.000000 0.000000 O\n0.264666 0.500000 0.500000 O\n0.735334 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 4.010300108585997,
"density_atomic": 0.0923154742621559,
"volume": 173.31872178399337,
"volume_molar": 6.52343586829054,
"formula_full": "Na1 Mg6 Sb1 O8",
"formula_reduced": "NaMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -96.15049628,
"energy_per_atom": -6.0094060175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.65449628,
"band_gap": 4.2782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.945000Z",
"spacegroup": 123
},
{
"id": "mp-1039690",
"created_at": "2022-09-04T14:42:18.700075Z",
"structure_string": "Na1 Mg30 Sb1 O32\n1.0\n8.593765 0.000000 0.000000\n0.000000 8.593765 0.000000\n0.000000 0.000000 8.617364\nNa Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.254472 0.241982 Mg\n0.000000 0.254472 0.758018 Mg\n0.000000 0.745528 0.241982 Mg\n0.000000 0.745528 0.758018 Mg\n0.500000 0.250005 0.248644 Mg\n0.500000 0.250005 0.751356 Mg\n0.500000 0.749995 0.248644 Mg\n0.500000 0.749995 0.751356 Mg\n0.254472 0.000000 0.241982 Mg\n0.254472 0.000000 0.758018 Mg\n0.250005 0.500000 0.248644 Mg\n0.250005 0.500000 0.751356 Mg\n0.745528 0.000000 0.241982 Mg\n0.745528 0.000000 0.758018 Mg\n0.749995 0.500000 0.248644 Mg\n0.749995 0.500000 0.751356 Mg\n0.248935 0.248935 0.000000 Mg\n0.255353 0.255353 0.500000 Mg\n0.248935 0.751065 0.000000 Mg\n0.255353 0.744647 0.500000 Mg\n0.751065 0.248935 0.000000 Mg\n0.744647 0.255353 0.500000 Mg\n0.751065 0.751065 0.000000 Mg\n0.744647 0.744647 0.500000 Mg\n0.000000 0.000000 0.500000 Sb\n0.264295 0.000000 0.000000 O\n0.263480 0.000000 0.500000 O\n0.252151 0.500000 0.000000 O\n0.251874 0.500000 0.500000 O\n0.735705 0.000000 0.000000 O\n0.736520 0.000000 0.500000 O\n0.747849 0.500000 0.000000 O\n0.748126 0.500000 0.500000 O\n0.249039 0.249039 0.251508 O\n0.249039 0.249039 0.748492 O\n0.249039 0.750961 0.251508 O\n0.249039 0.750961 0.748492 O\n0.750961 0.249039 0.251508 O\n0.750961 0.249039 0.748492 O\n0.750961 0.750961 0.251508 O\n0.750961 0.750961 0.748492 O\n0.000000 0.000000 0.247255 O\n0.000000 0.000000 0.752745 O\n0.000000 0.500000 0.251145 O\n0.000000 0.500000 0.748855 O\n0.500000 0.000000 0.251145 O\n0.500000 0.000000 0.748855 O\n0.500000 0.500000 0.250889 O\n0.500000 0.500000 0.749111 O\n0.000000 0.264295 0.000000 O\n0.000000 0.263480 0.500000 O\n0.000000 0.735705 0.000000 O\n0.000000 0.736520 0.500000 O\n0.500000 0.252151 0.000000 O\n0.500000 0.251874 0.500000 O\n0.500000 0.747849 0.000000 O\n0.500000 0.748126 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 3.6160424327054717,
"density_atomic": 0.10056308522561458,
"volume": 636.4164330918763,
"volume_molar": 5.988420846963128,
"formula_full": "Na1 Mg30 Sb1 O32",
"formula_reduced": "NaMg30SbO32",
"formula_anonymous": "ABC30D32",
"energy": -399.17547864,
"energy_per_atom": -6.23711685375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.19147864,
"band_gap": 2.4194000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.081000Z",
"spacegroup": 123
},
{
"id": "mp-1034338",
"created_at": "2022-09-04T14:45:56.821077Z",
"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.678087 0.000000 -0.000000\n-0.000000 8.678087 -0.000000\n-0.000000 -0.000000 4.365177\nNa Mg Sb O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244481 0.500000 Mg\n0.000000 0.755519 0.500000 Mg\n0.500000 0.235486 0.500000 Mg\n0.500000 0.764513 0.500000 Mg\n0.244481 -0.000000 0.500000 Mg\n0.235486 0.500000 0.500000 Mg\n0.755519 -0.000000 0.500000 Mg\n0.764513 0.500000 0.500000 Mg\n0.240099 0.240099 -0.000000 Mg\n0.240099 0.759901 -0.000000 Mg\n0.759901 0.240099 0.000000 Mg\n0.759901 0.759901 0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.263746 -0.000000 -0.000000 O\n0.239616 0.500000 -0.000000 O\n0.736254 -0.000000 -0.000000 O\n0.760384 0.500000 0.000000 O\n0.252532 0.252532 0.500000 O\n0.252532 0.747468 0.500000 O\n0.747468 0.252532 0.500000 O\n0.747468 0.747468 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.263746 0.000000 O\n0.000000 0.736254 -0.000000 O\n0.500000 0.239616 -0.000000 O\n0.500000 0.760384 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 3.743030860862061,
"density_atomic": 0.09734196762379961,
"volume": 328.73796144815304,
"volume_molar": 6.186582115613223,
"formula_full": "Na1 Mg14 Sb1 O16",
"formula_reduced": "NaMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -196.58345623,
"energy_per_atom": -6.1432330071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.59145623,
"band_gap": 7.1703,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.516000Z",
"spacegroup": 123
},
{
"id": "mp-1030677",
"created_at": "2022-09-04T14:44:04.158364Z",
"structure_string": "Na1 Mg6 Sb1 O8\n1.0\n8.901162 -0.000000 0.000000\n0.000000 4.439018 0.000000\n0.000000 0.000000 4.439018\nNa Mg Sb O\n1 6 1 8\ndirect\n-0.000000 -0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.228212 -0.000000 0.500000 Mg\n0.771788 0.000000 0.500000 Mg\n0.228212 0.500000 -0.000000 Mg\n0.771788 0.500000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Sb\n0.250801 -0.000000 0.000000 O\n0.749199 0.000000 -0.000000 O\n0.253230 0.500000 0.500000 O\n0.746770 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 3.962797078491866,
"density_atomic": 0.09122197386734995,
"volume": 175.39633622997823,
"volume_molar": 6.6016339097826044,
"formula_full": "Na1 Mg6 Sb1 O8",
"formula_reduced": "NaMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -95.29673232,
"energy_per_atom": -5.95604577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.80073232,
"band_gap": 3.4090000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.806000Z",
"spacegroup": 123
},
{
"id": "mp-1039675",
"created_at": "2022-09-04T14:45:26.479819Z",
"structure_string": "Na1 Mg30 Sb1 O32\n1.0\n8.601734 0.000000 0.000000\n0.000000 8.601734 0.000000\n0.000000 0.000000 8.598203\nNa Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241840 0.241840 0.000000 Mg\n0.758160 0.241840 0.000000 Mg\n0.241840 0.758160 0.000000 Mg\n0.758160 0.758160 0.000000 Mg\n0.248500 0.248500 0.500000 Mg\n0.751500 0.248500 0.500000 Mg\n0.248500 0.751500 0.500000 Mg\n0.751500 0.751500 0.500000 Mg\n0.247588 0.000000 0.249220 Mg\n0.752412 0.000000 0.249220 Mg\n0.243033 0.500000 0.255631 Mg\n0.756967 0.500000 0.255631 Mg\n0.247588 0.000000 0.750780 Mg\n0.752412 0.000000 0.750780 Mg\n0.243033 0.500000 0.744369 Mg\n0.756967 0.500000 0.744369 Mg\n0.000000 0.247588 0.249220 Mg\n0.500000 0.243033 0.255631 Mg\n0.000000 0.752412 0.249220 Mg\n0.500000 0.756967 0.255631 Mg\n0.000000 0.247588 0.750780 Mg\n0.500000 0.243033 0.744369 Mg\n0.000000 0.752412 0.750780 Mg\n0.500000 0.756967 0.744369 Mg\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.263446 O\n0.500000 0.000000 0.253986 O\n0.000000 0.500000 0.253986 O\n0.500000 0.500000 0.262940 O\n0.000000 0.000000 0.736554 O\n0.500000 0.000000 0.746014 O\n0.000000 0.500000 0.746014 O\n0.500000 0.500000 0.737060 O\n0.251171 0.251171 0.249160 O\n0.748829 0.251171 0.249160 O\n0.251171 0.748829 0.249160 O\n0.748829 0.748829 0.249160 O\n0.251171 0.251171 0.750840 O\n0.748829 0.251171 0.750840 O\n0.251171 0.748829 0.750840 O\n0.748829 0.748829 0.750840 O\n0.261984 0.000000 0.000000 O\n0.738016 0.000000 0.000000 O\n0.239362 0.500000 0.000000 O\n0.760638 0.500000 0.000000 O\n0.252573 0.000000 0.500000 O\n0.747427 0.000000 0.500000 O\n0.249342 0.500000 0.500000 O\n0.750658 0.500000 0.500000 O\n0.000000 0.261984 0.000000 O\n0.500000 0.239362 0.000000 O\n0.000000 0.738016 0.000000 O\n0.500000 0.760638 0.000000 O\n0.000000 0.252573 0.500000 O\n0.500000 0.249342 0.500000 O\n0.000000 0.747427 0.500000 O\n0.500000 0.750658 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 3.6173888218576176,
"density_atomic": 0.10060052865985901,
"volume": 636.1795594175329,
"volume_molar": 5.986191961636199,
"formula_full": "Na1 Mg30 Sb1 O32",
"formula_reduced": "NaMg30SbO32",
"formula_anonymous": "ABC30D32",
"energy": -399.27452429,
"energy_per_atom": -6.23866444203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.29052429,
"band_gap": 2.8123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.938000Z",
"spacegroup": 123
},
{
"id": "mp-1034329",
"created_at": "2022-09-04T14:40:28.316596Z",
"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.661117 0.000000 -0.000000\n0.000000 8.713842 0.000000\n-0.000000 0.000000 4.358476\nNa Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.232702 0.500000 Mg\n-0.000000 0.767298 0.500000 Mg\n0.500000 0.246652 0.500000 Mg\n0.500000 0.753348 0.500000 Mg\n0.248154 0.000000 0.500000 Mg\n0.261326 0.500000 0.500000 Mg\n0.751846 0.000000 0.500000 Mg\n0.738674 0.500000 0.500000 Mg\n0.254780 0.240082 0.000000 Mg\n0.254780 0.759918 0.000000 Mg\n0.745220 0.240082 -0.000000 Mg\n0.745220 0.759918 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.266127 0.000000 0.000000 O\n0.264499 0.500000 -0.000000 O\n0.733873 0.000000 -0.000000 O\n0.735501 0.500000 0.000000 O\n0.248760 0.252381 0.500000 O\n0.248760 0.747619 0.500000 O\n0.751240 0.252381 0.500000 O\n0.751240 0.747619 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.248387 0.000000 O\n-0.000000 0.751613 0.000000 O\n0.500000 0.252082 -0.000000 O\n0.500000 0.747918 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 3.740718437783645,
"density_atomic": 0.09728183031240704,
"volume": 328.9411794292568,
"volume_molar": 6.1904065133856285,
"formula_full": "Na1 Mg14 Sb1 O16",
"formula_reduced": "NaMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -196.52089564,
"energy_per_atom": -6.14127798875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.52889564,
"band_gap": 2.3333000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.148000Z",
"spacegroup": 47
},
{
"id": "mp-560603",
"created_at": "2022-09-04T14:40:24.424344Z",
"structure_string": "Na4 Mg2 Si10 O24\n1.0\n8.737959 0.000000 0.000000\n0.000000 5.333760 0.000000\n0.000000 2.347013 9.045633\nNa Mg Si O\n4 2 10 24\ndirect\n0.542906 0.000000 0.750000 Na\n0.457094 0.000000 0.250000 Na\n0.948544 0.500000 0.750000 Na\n0.051456 0.500000 0.250000 Na\n0.346105 0.500000 0.750000 Mg\n0.653895 0.500000 0.250000 Mg\n0.665649 0.301986 0.963359 Si\n0.151351 0.180595 0.044450 Si\n0.151351 0.819405 0.455550 Si\n0.334351 0.301986 0.463359 Si\n0.848649 0.819405 0.955550 Si\n0.334351 0.698014 0.036641 Si\n0.848649 0.180595 0.544450 Si\n0.152114 0.000000 0.750000 Si\n0.665649 0.698014 0.536641 Si\n0.847886 0.000000 0.250000 Si\n0.246348 0.585792 0.408575 O\n0.504131 0.308555 0.401569 O\n0.753652 0.414208 0.591425 O\n0.504131 0.691445 0.098431 O\n0.766251 0.899256 0.612111 O\n0.306336 0.200359 0.644250 O\n0.156020 0.761045 0.638064 O\n0.693664 0.799641 0.355750 O\n0.693664 0.200359 0.144250 O\n0.753652 0.585792 0.908575 O\n0.233749 0.899256 0.112111 O\n0.246348 0.414208 0.091425 O\n0.306336 0.799641 0.855750 O\n0.495869 0.308555 0.901569 O\n0.843980 0.238955 0.361936 O\n0.233749 0.100744 0.387889 O\n0.985584 0.817641 0.375633 O\n0.985584 0.182359 0.124367 O\n0.014416 0.817641 0.875633 O\n0.495869 0.691445 0.598431 O\n0.014416 0.182359 0.624367 O\n0.156020 0.238955 0.861936 O\n0.766251 0.100744 0.887889 O\n0.843980 0.761045 0.138064 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 3.172367592282079,
"density_atomic": 0.09488062898921756,
"volume": 421.5823654009048,
"volume_molar": 6.347070865945007,
"formula_full": "Na4 Mg2 Si10 O24",
"formula_reduced": "Na2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -303.64327045,
"energy_per_atom": -7.59108176125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.15527045,
"band_gap": 4.7659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.477000Z",
"spacegroup": 13
},
{
"id": "mp-1039959",
"created_at": "2022-09-04T14:47:58.697406Z",
"structure_string": "Na1 Mg30 Si1 O32\n1.0\n8.548928 0.000000 0.000000\n0.000000 8.548928 0.000000\n0.000000 0.000000 8.550703\nNa Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253437 0.253437 0.000000 Mg\n0.253437 0.746563 0.000000 Mg\n0.746563 0.253437 0.000000 Mg\n0.746563 0.746563 0.000000 Mg\n0.251263 0.251263 0.500000 Mg\n0.251263 0.748737 0.500000 Mg\n0.748737 0.251263 0.500000 Mg\n0.748737 0.748737 0.500000 Mg\n0.000000 0.252117 0.251347 Mg\n0.000000 0.747883 0.251347 Mg\n0.500000 0.252160 0.249481 Mg\n0.500000 0.747840 0.249481 Mg\n0.000000 0.252117 0.748653 Mg\n0.000000 0.747883 0.748653 Mg\n0.500000 0.252160 0.750519 Mg\n0.500000 0.747840 0.750519 Mg\n0.252117 0.000000 0.251347 Mg\n0.252160 0.500000 0.249481 Mg\n0.747883 0.000000 0.251347 Mg\n0.747840 0.500000 0.249481 Mg\n0.252117 0.000000 0.748653 Mg\n0.252160 0.500000 0.750519 Mg\n0.747883 0.000000 0.748653 Mg\n0.747840 0.500000 0.750519 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.223943 O\n0.000000 0.500000 0.248720 O\n0.500000 0.000000 0.248720 O\n0.500000 0.500000 0.262957 O\n0.000000 0.000000 0.776057 O\n0.000000 0.500000 0.751280 O\n0.500000 0.000000 0.751280 O\n0.500000 0.500000 0.737043 O\n0.248853 0.248853 0.248784 O\n0.248853 0.751147 0.248784 O\n0.751147 0.248853 0.248784 O\n0.751147 0.751147 0.248784 O\n0.248853 0.248853 0.751216 O\n0.248853 0.751147 0.751216 O\n0.751147 0.248853 0.751216 O\n0.751147 0.751147 0.751216 O\n0.000000 0.219209 0.000000 O\n0.000000 0.780791 0.000000 O\n0.500000 0.233465 0.000000 O\n0.500000 0.766535 0.000000 O\n0.000000 0.245436 0.500000 O\n0.000000 0.754564 0.500000 O\n0.500000 0.246260 0.500000 O\n0.500000 0.753740 0.500000 O\n0.219209 0.000000 0.000000 O\n0.233465 0.500000 0.000000 O\n0.780791 0.000000 0.000000 O\n0.766535 0.500000 0.000000 O\n0.245436 0.000000 0.500000 O\n0.246260 0.500000 0.500000 O\n0.754564 0.000000 0.500000 O\n0.753740 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 3.433647697677341,
"density_atomic": 0.10241293987708408,
"volume": 624.9210312369975,
"volume_molar": 5.880253771864931,
"formula_full": "Na1 Mg30 Si1 O32",
"formula_reduced": "NaMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -402.53747484,
"energy_per_atom": -6.289648044375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.55347484,
"band_gap": 0.3283000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.623000Z",
"spacegroup": 123
}
]
}