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=-structure_string&page=11578",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=11576",
"results": [
{
"id": "mp-686310",
"created_at": "2022-09-04T14:43:24.633186Z",
"structure_string": "Ba2 Na4 Al8 Si8 O32\n1.0\n4.327392 9.824126 0.000000\n-4.327392 9.824126 0.000000\n0.000000 5.152417 8.657955\nBa Na Al Si O\n2 4 8 8 32\ndirect\n0.751699 0.246737 0.250051 Ba\n0.246737 0.751699 0.750051 Ba\n0.964206 0.537431 0.822583 Na\n0.537431 0.964206 0.322583 Na\n0.462994 0.037649 0.675188 Na\n0.037649 0.462994 0.175188 Na\n0.733548 0.084692 0.652668 Al\n0.587566 0.228560 0.028755 Al\n0.685844 0.625190 0.647957 Al\n0.625190 0.685844 0.147957 Al\n0.228560 0.587566 0.528755 Al\n0.084692 0.733548 0.152668 Al\n0.187928 0.125572 0.038626 Al\n0.125572 0.187928 0.538626 Al\n0.862421 0.821184 0.466008 Si\n0.821184 0.862421 0.966008 Si\n0.919511 0.262719 0.853248 Si\n0.762174 0.419732 0.464689 Si\n0.362516 0.323421 0.847647 Si\n0.323421 0.362516 0.347647 Si\n0.419732 0.762174 0.964689 Si\n0.262719 0.919511 0.353248 Si\n0.930516 0.873517 0.278025 O\n0.873517 0.930516 0.778025 O\n0.000353 0.239749 0.974284 O\n0.751169 0.995588 0.528832 O\n0.954576 0.359693 0.447511 O\n0.663764 0.015293 0.054667 O\n0.753145 0.254705 0.529698 O\n0.758488 0.247008 0.961288 O\n0.853143 0.458124 0.743699 O\n0.520014 0.162098 0.764292 O\n0.740590 0.500201 0.285330 O\n0.502836 0.244989 0.224049 O\n0.783495 0.721990 0.004188 O\n0.619817 0.562690 0.572024 O\n0.721990 0.783495 0.504188 O\n0.431641 0.374714 0.915494 O\n0.562690 0.619817 0.072024 O\n0.374714 0.431641 0.415494 O\n0.500201 0.740590 0.785330 O\n0.244989 0.502836 0.724049 O\n0.458124 0.853143 0.243699 O\n0.162098 0.520014 0.264292 O\n0.254705 0.753145 0.029698 O\n0.247008 0.758488 0.461288 O\n0.359693 0.954576 0.947511 O\n0.015293 0.663764 0.554667 O\n0.239749 0.000353 0.474284 O\n0.995588 0.751169 0.028832 O\n0.283925 0.224027 0.488187 O\n0.121143 0.064220 0.242766 O\n0.224027 0.283925 0.988187 O\n0.064220 0.121143 0.742766 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-Na-O-Si",
"density": 2.975577556171631,
"density_atomic": 0.07335475622369307,
"volume": 736.1485850396484,
"volume_molar": 8.209611850710356,
"formula_full": "Ba2 Na4 Al8 Si8 O32",
"formula_reduced": "BaNa2Al4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -418.85685527,
"energy_per_atom": -7.756608430925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.87285527,
"band_gap": 4.757,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.352000Z",
"spacegroup": 9
},
{
"id": "mp-1182342",
"created_at": "2022-09-04T14:44:43.135103Z",
"structure_string": "Ba2 Na2 Y2 B4 O12\n1.0\n12.199854 -2.710808 0.000000\n12.199854 2.710808 0.000000\n11.597513 0.000000 4.656460\nBa Na Y B O\n2 2 2 4 12\ndirect\n0.898200 0.898200 0.898200 Ba\n0.101800 0.101800 0.101800 Ba\n0.614736 0.614736 0.614736 Na\n0.385264 0.385264 0.385264 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.293329 0.293329 0.293329 B\n0.706671 0.706671 0.706671 B\n0.206017 0.206017 0.206017 B\n0.793983 0.793983 0.793983 B\n0.159291 0.131259 0.589470 O\n0.589470 0.159291 0.131259 O\n0.131259 0.589470 0.159291 O\n0.840709 0.868741 0.410530 O\n0.410530 0.840709 0.868741 O\n0.868741 0.410530 0.840709 O\n0.353671 0.354069 0.910728 O\n0.910728 0.353671 0.354069 O\n0.354069 0.910728 0.353671 O\n0.646329 0.645931 0.089272 O\n0.089272 0.646329 0.645931 O\n0.645931 0.089272 0.646329 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Y",
"B",
"O"
],
"chemical_system": "B-Ba-Na-O-Y",
"density": 3.9556487479040863,
"density_atomic": 0.07143045500522574,
"volume": 307.9918782316382,
"volume_molar": 8.430774743853204,
"formula_full": "Ba2 Na2 Y2 B4 O12",
"formula_reduced": "BaNaY(BO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -174.9656515,
"energy_per_atom": -7.952984159090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.7216515,
"band_gap": 3.335,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.582000Z",
"spacegroup": 148
},
{
"id": "mp-1102325",
"created_at": "2022-09-04T14:40:05.171597Z",
"structure_string": "Ba2 Na2 U1 S4 O2\n1.0\n5.932529 0.034731 2.526335\n1.830623 6.493030 1.039278\n0.019617 0.001263 6.880082\nBa Na U S O\n2 2 1 4 2\ndirect\n0.418912 0.811439 0.326404 Ba\n0.581088 0.188561 0.673596 Ba\n0.863197 0.593068 0.789772 Na\n0.136803 0.406932 0.210228 Na\n0.000000 0.000000 0.000000 U\n0.901000 0.803516 0.378076 S\n0.099000 0.196484 0.621924 S\n0.323263 0.658773 0.816812 S\n0.676737 0.341227 0.183188 S\n0.763716 0.915990 0.955959 O\n0.236284 0.084010 0.044041 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Ba",
"Na",
"U",
"S",
"O"
],
"chemical_system": "Ba-Na-O-S-U",
"density": 4.517493006041279,
"density_atomic": 0.04162552812487889,
"volume": 264.2609114051212,
"volume_molar": 14.467421871341175,
"formula_full": "Ba2 Na2 U1 S4 O2",
"formula_reduced": "Ba2Na2U(S2O)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -70.25597542,
"energy_per_atom": -6.386906856363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.86997542,
"band_gap": 1.2453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.804000Z",
"spacegroup": 2
},
{
"id": "mp-1227913",
"created_at": "2022-09-04T14:41:58.392268Z",
"structure_string": "Ba2 Na2 Sr6 Sb6 O24\n1.0\n5.816637 -5.901267 0.000000\n5.816637 5.901267 0.000000\n0.000000 0.000000 8.230340\nBa Na Sr Sb O\n2 2 6 6 24\ndirect\n0.502166 0.497834 0.250000 Ba\n0.497834 0.502166 0.750000 Ba\n0.749611 0.749611 0.000000 Na\n0.250389 0.250389 0.500000 Na\n0.993813 0.006187 0.750000 Sr\n0.006187 0.993813 0.250000 Sr\n0.498357 0.995970 0.255255 Sr\n0.995970 0.498357 0.744745 Sr\n0.501643 0.004030 0.755255 Sr\n0.004030 0.501643 0.244745 Sr\n0.753346 0.246089 0.000302 Sb\n0.246089 0.753346 0.999698 Sb\n0.753911 0.246654 0.499698 Sb\n0.246654 0.753911 0.500302 Sb\n0.247475 0.247475 0.000000 Sb\n0.752525 0.752525 0.500000 Sb\n0.787363 0.212637 0.250000 O\n0.212637 0.787363 0.750000 O\n0.723656 0.276344 0.750000 O\n0.276344 0.723656 0.250000 O\n0.762350 0.475553 0.027553 O\n0.475553 0.762350 0.972447 O\n0.982572 0.252160 0.532903 O\n0.252160 0.982572 0.467097 O\n0.747840 0.017428 0.967097 O\n0.017428 0.747840 0.032903 O\n0.524447 0.237650 0.472447 O\n0.237650 0.524447 0.527553 O\n0.721204 0.783995 0.271907 O\n0.783995 0.721204 0.728093 O\n0.278796 0.216005 0.771907 O\n0.216005 0.278796 0.228093 O\n0.756406 0.499069 0.467883 O\n0.499069 0.756406 0.532117 O\n0.000795 0.244140 0.958499 O\n0.244140 0.000795 0.041501 O\n0.755860 0.999205 0.541501 O\n0.999205 0.755860 0.458499 O\n0.500931 0.243594 0.032117 O\n0.243594 0.500931 0.967883 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sr",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Sb-Sr",
"density": 5.76287706120232,
"density_atomic": 0.07079376225870448,
"volume": 565.021531894666,
"volume_molar": 8.50659799375127,
"formula_full": "Ba2 Na2 Sr6 Sb6 O24",
"formula_reduced": "BaNaSr3(SbO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -262.10719761,
"energy_per_atom": -6.55267994025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.61919761,
"band_gap": 1.9361,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.810000Z",
"spacegroup": 20
},
{
"id": "mp-866298",
"created_at": "2022-09-04T14:46:01.493072Z",
"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n5.691537 0.000000 0.000000\n0.000000 6.914137 0.000000\n0.000000 2.972450 8.420604\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.250000 0.794317 0.533773 Ba\n0.750000 0.205683 0.466227 Ba\n0.750000 0.230600 0.998388 Na\n0.250000 0.769400 0.001612 Na\n0.750000 0.798448 0.265245 Sc\n0.250000 0.201552 0.734755 Sc\n0.750000 0.860179 0.843261 Si\n0.250000 0.139821 0.156739 Si\n0.750000 0.552742 0.680668 Si\n0.250000 0.447258 0.319332 Si\n0.750000 0.615007 0.847450 O\n0.250000 0.384993 0.152550 O\n0.991103 0.965728 0.748896 O\n0.491103 0.034272 0.251104 O\n0.008897 0.034272 0.251104 O\n0.508897 0.965728 0.748896 O\n0.750000 0.863496 0.024258 O\n0.250000 0.136504 0.975742 O\n0.750000 0.761771 0.523731 O\n0.250000 0.238229 0.476269 O\n0.513286 0.418877 0.686760 O\n0.013286 0.581123 0.313240 O\n0.486714 0.581123 0.313240 O\n0.986714 0.418877 0.686760 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sc",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Sc-Si",
"density": 3.7427303256925257,
"density_atomic": 0.07242699281364035,
"volume": 331.3681690713524,
"volume_molar": 8.314773989713178,
"formula_full": "Ba2 Na2 Sc2 Si4 O14",
"formula_reduced": "BaNaScSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -190.28857202,
"energy_per_atom": -7.9286905008333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.67057202,
"band_gap": 4.5947000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.231000Z",
"spacegroup": 11
},
{
"id": "mp-1182298",
"created_at": "2022-09-04T14:40:33.312865Z",
"structure_string": "Ba2 Na2 Sc2 B4 O12\n1.0\n11.729518 -2.646282 0.000000\n11.729518 2.646282 0.000000\n11.132493 0.000000 4.544446\nBa Na Sc B O\n2 2 2 4 12\ndirect\n0.896831 0.896831 0.896831 Ba\n0.103169 0.103169 0.103169 Ba\n0.620663 0.620663 0.620663 Na\n0.379337 0.379337 0.379337 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.295795 0.295795 0.295795 B\n0.704205 0.704205 0.704205 B\n0.202950 0.202950 0.202950 B\n0.797050 0.797050 0.797050 B\n0.182055 0.109374 0.596375 O\n0.596375 0.182055 0.109374 O\n0.109374 0.596375 0.182055 O\n0.817945 0.890626 0.403625 O\n0.403625 0.817945 0.890626 O\n0.890626 0.403625 0.817945 O\n0.353953 0.354463 0.901990 O\n0.901990 0.353953 0.354463 O\n0.354463 0.901990 0.353953 O\n0.646047 0.645537 0.098010 O\n0.098010 0.646047 0.645537 O\n0.645537 0.098010 0.646047 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sc",
"B",
"O"
],
"chemical_system": "B-Ba-Na-O-Sc",
"density": 3.801087882665629,
"density_atomic": 0.0779821938917651,
"volume": 282.11568438988473,
"volume_molar": 7.7224561909073675,
"formula_full": "Ba2 Na2 Sc2 B4 O12",
"formula_reduced": "BaNaSc(BO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -174.73678991,
"energy_per_atom": -7.942581359545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.49278991,
"band_gap": 3.8128,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.564000Z",
"spacegroup": 148
},
{
"id": "mp-866302",
"created_at": "2022-09-04T14:43:12.988352Z",
"structure_string": "Ba2 Na2 P6 H6 N6 O12\n1.0\n5.251311 5.464696 0.000000\n-5.251311 5.464696 0.000000\n0.000000 3.450221 7.213240\nBa Na P H N O\n2 2 6 6 6 12\ndirect\n0.568817 0.568817 0.696579 Ba\n0.431183 0.431183 0.303421 Ba\n0.817983 0.182017 0.500000 Na\n0.182017 0.817983 0.500000 Na\n0.656623 0.939433 0.234848 P\n0.060567 0.343377 0.765152 P\n0.343377 0.060567 0.765152 P\n0.939433 0.656623 0.234848 P\n0.799771 0.799771 0.913499 P\n0.200229 0.200229 0.086501 P\n0.935531 0.935531 0.292906 H\n0.064469 0.064469 0.707094 H\n0.741167 0.102429 0.917979 H\n0.897571 0.258833 0.082021 H\n0.258833 0.897571 0.082021 H\n0.102429 0.741167 0.917979 H\n0.713386 0.968211 0.006724 N\n0.031789 0.286614 0.993276 N\n0.286614 0.031789 0.993276 N\n0.968211 0.713386 0.006724 N\n0.837154 0.837154 0.305843 N\n0.162846 0.162846 0.694157 N\n0.648005 0.129271 0.260544 O\n0.870729 0.351995 0.739456 O\n0.351995 0.870729 0.739456 O\n0.129271 0.648005 0.260544 O\n0.493792 0.794826 0.338709 O\n0.205174 0.506208 0.661290 O\n0.506208 0.205174 0.661290 O\n0.794826 0.493792 0.338709 O\n0.647621 0.647621 0.975539 O\n0.352379 0.352379 0.024461 O\n0.888172 0.888172 0.705226 O\n0.111828 0.111828 0.294774 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Ba",
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-Na-O-P",
"density": 3.162917956008466,
"density_atomic": 0.0821267794156837,
"volume": 413.9940740633382,
"volume_molar": 7.332737022986141,
"formula_full": "Ba2 Na2 P6 H6 N6 O12",
"formula_reduced": "BaNaP3H3(NO2)3",
"formula_anonymous": "ABC3D3E3F6",
"energy": -235.09127331,
"energy_per_atom": -6.914449214999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.68127331,
"band_gap": 4.8274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.186000Z",
"spacegroup": 12
},
{
"id": "mp-695982",
"created_at": "2022-09-04T14:46:53.147539Z",
"structure_string": "Ba2 Na2 P6 H12 O24\n1.0\n-7.119010 0.000000 0.000000\n2.406636 8.797819 0.000000\n-0.935691 -4.343310 -9.049269\nBa Na P H O\n2 2 6 12 24\ndirect\n0.957058 0.237333 0.192951 Ba\n0.042942 0.762667 0.807049 Ba\n0.218828 0.631024 0.129568 Na\n0.781172 0.368976 0.870432 Na\n0.857003 0.691958 0.418109 P\n0.142997 0.308042 0.581891 P\n0.800623 0.773547 0.177979 P\n0.199377 0.226453 0.822021 P\n0.544492 0.472749 0.199607 P\n0.455508 0.527251 0.800393 P\n0.473588 0.990770 0.313976 H\n0.526412 0.009230 0.686024 H\n0.262905 0.016548 0.353149 H\n0.737095 0.983452 0.646851 H\n0.291677 0.993180 0.139780 H\n0.708323 0.006820 0.860220 H\n0.655609 0.903239 0.956954 H\n0.344391 0.096761 0.043046 H\n0.769215 0.310016 0.520594 H\n0.230785 0.689984 0.479406 H\n0.600102 0.343768 0.460652 H\n0.399898 0.656232 0.539348 H\n0.859450 0.821441 0.347358 O\n0.140550 0.178559 0.652642 O\n0.006625 0.593176 0.343227 O\n0.993375 0.406824 0.656773 O\n0.139191 0.211848 0.418008 O\n0.860809 0.788152 0.581992 O\n0.595049 0.630753 0.154648 O\n0.404951 0.369247 0.845352 O\n0.944093 0.691029 0.070563 O\n0.055907 0.308971 0.929437 O\n0.754434 0.924838 0.180768 O\n0.245566 0.075162 0.819232 O\n0.637212 0.566466 0.368403 O\n0.362788 0.433534 0.631597 O\n0.647979 0.340621 0.103124 O\n0.352021 0.659379 0.896876 O\n0.327658 0.431310 0.210259 O\n0.672342 0.568690 0.789741 O\n0.336488 0.939325 0.281407 O\n0.663512 0.060675 0.718593 O\n0.237316 0.023945 0.070715 O\n0.762684 0.976055 0.929285 O\n0.685501 0.267121 0.431859 O\n0.314499 0.732879 0.568141 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Na",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-Na-O-P",
"density": 2.6443297289128176,
"density_atomic": 0.08116143320694476,
"volume": 566.7716572070576,
"volume_molar": 7.419953692346454,
"formula_full": "Ba2 Na2 P6 H12 O24",
"formula_reduced": "BaNaP3(HO2)6",
"formula_anonymous": "ABC3D6E12",
"energy": -300.83626441,
"energy_per_atom": -6.53991879152174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.34826441,
"band_gap": 5.144299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.317000Z",
"spacegroup": 2
},
{
"id": "mp-1227883",
"created_at": "2022-09-04T14:39:31.865939Z",
"structure_string": "Ba2 Na2 P2 O8\n1.0\n2.848655 -4.934016 0.000000\n2.848655 4.934016 0.000000\n0.000000 0.000000 7.313319\nBa Na P O\n2 2 2 8\ndirect\n0.666667 0.333333 0.512502 Ba\n0.333333 0.666667 0.152957 Ba\n0.666667 0.333333 0.992952 Na\n0.000000 0.000000 0.810634 Na\n0.000000 0.000000 0.285160 P\n0.333333 0.666667 0.720592 P\n0.851646 0.148354 0.207582 O\n0.851646 0.703291 0.207582 O\n0.296709 0.148354 0.207582 O\n0.480749 0.519251 0.799154 O\n0.480749 0.961498 0.799154 O\n0.038502 0.519251 0.799154 O\n0.000000 0.000000 0.495266 O\n0.333333 0.666667 0.509702 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Na",
"P",
"O"
],
"chemical_system": "Ba-Na-O-P",
"density": 4.124058297349303,
"density_atomic": 0.06809937311695252,
"volume": 205.58192181823281,
"volume_molar": 8.84316622071938,
"formula_full": "Ba2 Na2 P2 O8",
"formula_reduced": "BaNaPO4",
"formula_anonymous": "ABCD4",
"energy": -98.9976626,
"energy_per_atom": -7.0712616142857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.5016626,
"band_gap": 4.6234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.969000Z",
"spacegroup": 156
},
{
"id": "mp-1245803",
"created_at": "2022-09-04T14:39:31.916863Z",
"structure_string": "Ba2 Na2 N2\n1.0\n4.054435 0.000000 0.000000\n-2.027217 3.511246 0.000000\n0.000000 0.000000 11.282045\nBa Na N\n2 2 2\ndirect\n0.000000 0.000001 0.511045 Ba\n0.000000 0.999999 0.011045 Ba\n0.666668 0.333335 0.716182 Na\n0.333332 0.666665 0.216182 Na\n0.333334 0.666667 0.617412 N\n0.666666 0.333333 0.117412 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Na",
"N"
],
"chemical_system": "Ba-N-Na",
"density": 3.6045871167165693,
"density_atomic": 0.037356985428940954,
"volume": 160.61253152808524,
"volume_molar": 16.120521211367787,
"formula_full": "Ba2 Na2 N2",
"formula_reduced": "BaNaN",
"formula_anonymous": "ABC",
"energy": -24.096999500000003,
"energy_per_atom": -4.016166583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.3749995,
"band_gap": 0.5161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.549000Z",
"spacegroup": 186
},
{
"id": "mp-1017318",
"created_at": "2022-09-04T14:46:36.563121Z",
"structure_string": "Ba2 Na2 Mg12\n1.0\n5.400281 0.000000 0.000000\n0.000000 6.999456 0.000000\n0.000000 0.000000 12.301344\nBa Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.168954 Ba\n0.500000 0.000000 0.668954 Ba\n0.000000 0.500000 0.343917 Na\n0.000000 0.000000 0.843917 Na\n0.000000 0.770939 0.075438 Mg\n0.000000 0.229061 0.075438 Mg\n0.000000 0.000000 0.331898 Mg\n0.500000 0.249286 0.422113 Mg\n0.500000 0.750714 0.422113 Mg\n0.500000 0.000000 0.160130 Mg\n0.000000 0.270939 0.575438 Mg\n0.000000 0.729061 0.575438 Mg\n0.000000 0.500000 0.831898 Mg\n0.500000 0.749286 0.922113 Mg\n0.500000 0.250714 0.922113 Mg\n0.500000 0.500000 0.660130 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Mg"
],
"chemical_system": "Ba-Mg-Na",
"density": 2.1866313178846757,
"density_atomic": 0.03441016639710587,
"volume": 464.97886163508093,
"volume_molar": 17.501050969943883,
"formula_full": "Ba2 Na2 Mg12",
"formula_reduced": "BaNaMg6",
"formula_anonymous": "ABC6",
"energy": -23.74773523,
"energy_per_atom": -1.484233451875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.74773523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.757000Z",
"spacegroup": 38
},
{
"id": "mp-1017343",
"created_at": "2022-09-04T14:43:13.042077Z",
"structure_string": "Ba2 Na2 Mg12\n1.0\n5.386150 0.000000 0.000000\n0.000000 6.681113 0.000000\n0.000000 0.000000 12.869929\nBa Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.177702 Ba\n0.500000 0.000000 0.677702 Ba\n0.500000 0.000000 0.168715 Na\n0.500000 0.500000 0.668715 Na\n0.500000 0.253383 0.424446 Mg\n0.500000 0.746617 0.424446 Mg\n0.000000 0.758214 0.061530 Mg\n0.000000 0.241786 0.061530 Mg\n0.000000 0.000000 0.332447 Mg\n0.000000 0.500000 0.349180 Mg\n0.500000 0.753383 0.924446 Mg\n0.500000 0.246617 0.924446 Mg\n0.000000 0.258214 0.561530 Mg\n0.000000 0.741786 0.561530 Mg\n0.000000 0.500000 0.832447 Mg\n0.000000 0.000000 0.849180 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Mg"
],
"chemical_system": "Ba-Mg-Na",
"density": 2.1953580521971876,
"density_atomic": 0.03454749562007125,
"volume": 463.13053125345476,
"volume_molar": 17.431482809136774,
"formula_full": "Ba2 Na2 Mg12",
"formula_reduced": "BaNaMg6",
"formula_anonymous": "ABC6",
"energy": -23.84709748,
"energy_per_atom": -1.4904435925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.84709748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.859000Z",
"spacegroup": 38
}
]
}