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=-is_gap_direct&page=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=103",
"results": [
{
"id": "mp-12620",
"created_at": "2022-09-04T14:44:24.515509Z",
"structure_string": "Nd2 Se2 F2\n1.0\n4.049555 0.000000 0.000000\n0.000000 4.049555 0.000000\n0.000000 0.000000 7.242600\nNd Se F\n2 2 2\ndirect\n0.000000 0.500000 0.782212 Nd\n0.500000 0.000000 0.217788 Nd\n0.500000 0.000000 0.644028 Se\n0.000000 0.500000 0.355972 Se\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Se",
"F"
],
"chemical_system": "F-Nd-Se",
"density": 6.772435085752533,
"density_atomic": 0.05051753446683614,
"volume": 118.77064198251585,
"volume_molar": 11.920892069571268,
"formula_full": "Nd2 Se2 F2",
"formula_reduced": "NdSeF",
"formula_anonymous": "ABC",
"energy": -39.46614708,
"energy_per_atom": -6.5776911799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.59814708,
"band_gap": 0.9158,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.459000Z",
"spacegroup": 129
},
{
"id": "mp-1172831",
"created_at": "2022-09-04T14:44:20.484724Z",
"structure_string": "Ti1 Au2\n1.0\n-3.325445 3.325445 7.620584\n3.325445 -3.325445 7.620584\n3.325445 3.325445 -7.620584\nTi Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.838331 0.838331 0.000000 Au\n0.161669 0.161669 0.000000 Au\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ti",
"Au"
],
"chemical_system": "Au-Ti",
"density": 2.176342083507637,
"density_atomic": 0.008899661122326699,
"volume": 337.0914868290726,
"volume_molar": 67.66707942274537,
"formula_full": "Ti1 Au2",
"formula_reduced": "TiAu2",
"formula_anonymous": "AB2",
"energy": -9.44602917,
"energy_per_atom": -3.14867639,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.44602917,
"band_gap": 0.2610000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9996718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.344000Z",
"spacegroup": 139
},
{
"id": "mp-1258775",
"created_at": "2022-09-04T14:44:14.589848Z",
"structure_string": "Mn6 Al6 O18\n1.0\n6.013535 -0.383687 -0.000158\n-3.334673 4.998261 0.000479\n0.000028 0.000569 10.614482\nMn Al O\n6 6 18\ndirect\n0.655074 0.987155 0.491502 Mn\n0.682405 0.681404 0.016371 Mn\n0.014011 0.344140 0.991897 Mn\n0.985838 0.655730 0.491872 Mn\n0.317480 0.318577 0.516283 Mn\n0.345832 0.013655 0.991597 Mn\n0.643225 0.333852 0.238808 Al\n0.357170 0.665967 0.738960 Al\n0.666835 0.357928 0.739276 Al\n0.333083 0.641660 0.239326 Al\n0.968853 0.970228 0.759031 Al\n0.031165 0.029736 0.258944 Al\n0.740225 0.396592 0.048909 O\n0.260075 0.603637 0.548999 O\n0.602193 0.261691 0.549266 O\n0.398238 0.738757 0.049904 O\n0.062793 0.061636 0.932116 O\n0.937158 0.938215 0.432083 O\n0.441444 0.008455 0.821316 O\n0.373465 0.374602 0.340121 O\n0.991412 0.559708 0.321475 O\n0.008690 0.440066 0.821399 O\n0.625574 0.625344 0.840382 O\n0.558398 0.991481 0.321305 O\n0.292466 0.047951 0.164745 O\n0.290966 0.292500 0.694140 O\n0.953236 0.708887 0.665511 O\n0.045663 0.290436 0.165418 O\n0.709287 0.707365 0.194158 O\n0.707747 0.952642 0.664888 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.2375356100986075,
"density_atomic": 0.09821225093754264,
"volume": 305.460873909491,
"volume_molar": 6.1317612645185555,
"formula_full": "Mn6 Al6 O18",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -242.81232718,
"energy_per_atom": -8.093744239333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.43832718,
"band_gap": 0.9551000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9984676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.586000Z",
"spacegroup": 36
},
{
"id": "mp-777477",
"created_at": "2022-09-04T14:44:24.579069Z",
"structure_string": "Li4 Fe4 F16\n1.0\n4.720871 0.000000 0.000000\n0.000000 6.126987 0.000000\n0.000000 0.319391 10.090916\nLi Fe F\n4 4 16\ndirect\n0.225615 0.741324 0.727958 Li\n0.774385 0.741324 0.227958 Li\n0.750844 0.217388 0.776542 Li\n0.249156 0.217388 0.276542 Li\n0.747437 0.988847 0.503100 Fe\n0.252563 0.988847 0.003100 Fe\n0.746304 0.489461 0.504600 Fe\n0.253696 0.489461 0.004600 Fe\n0.492345 0.737497 0.073968 F\n0.948356 0.978920 0.667663 F\n0.507655 0.737497 0.573968 F\n0.051644 0.978920 0.167663 F\n0.024256 0.743963 0.935603 F\n0.975744 0.743963 0.435603 F\n0.439890 0.503617 0.839510 F\n0.942503 0.477008 0.668397 F\n0.560110 0.503617 0.339510 F\n0.057497 0.477008 0.168397 F\n0.523152 0.233726 0.573957 F\n0.476848 0.233726 0.073957 F\n0.451028 0.997552 0.839476 F\n0.988136 0.239778 0.434632 F\n0.548972 0.997552 0.339476 F\n0.011864 0.239778 0.934632 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.158166897255287,
"density_atomic": 0.08222645338905137,
"volume": 291.87687186804595,
"volume_molar": 7.3238483624077375,
"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -138.71775286,
"energy_per_atom": -5.779906369166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.30175286,
"band_gap": 2.593,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.684000Z",
"spacegroup": 7
},
{
"id": "mp-1222229",
"created_at": "2022-09-04T14:44:15.690483Z",
"structure_string": "Mg3 Si9 B36 C1\n1.0\n6.205248 -5.052623 0.000000\n6.205248 5.052623 0.000000\n2.091150 0.000000 7.724066\nMg Si B C\n3 9 36 1\ndirect\n0.499047 0.999726 0.499047 Mg\n0.999726 0.499047 0.499047 Mg\n0.499047 0.499047 0.999726 Mg\n0.572674 0.572674 0.572674 Si\n0.429015 0.429015 0.429015 Si\n0.738592 0.738592 0.343169 Si\n0.738592 0.343169 0.738592 Si\n0.343169 0.738592 0.738592 Si\n0.261677 0.261677 0.655334 Si\n0.261677 0.655334 0.261677 Si\n0.655334 0.261677 0.261677 Si\n0.955834 0.955834 0.955834 Si\n0.704048 0.994090 0.994090 B\n0.994090 0.994090 0.704048 B\n0.994090 0.704048 0.994090 B\n0.276037 0.017866 0.017866 B\n0.017866 0.017866 0.276037 B\n0.017866 0.276037 0.017866 B\n0.624544 0.980601 0.800269 B\n0.980601 0.800269 0.624544 B\n0.800269 0.624544 0.980601 B\n0.980601 0.624544 0.800269 B\n0.624544 0.800269 0.980601 B\n0.800269 0.980601 0.624544 B\n0.372824 0.022539 0.202909 B\n0.022539 0.202909 0.372824 B\n0.202909 0.372824 0.022539 B\n0.022539 0.372824 0.202909 B\n0.372824 0.202909 0.022539 B\n0.202909 0.022539 0.372824 B\n0.580648 0.178727 0.891950 B\n0.178727 0.891950 0.580648 B\n0.891950 0.580648 0.178727 B\n0.178727 0.580648 0.891950 B\n0.580648 0.891950 0.178727 B\n0.891950 0.178727 0.580648 B\n0.410986 0.825788 0.109300 B\n0.825788 0.109300 0.410986 B\n0.109300 0.410986 0.825788 B\n0.825788 0.410986 0.109300 B\n0.410986 0.109300 0.825788 B\n0.109300 0.825788 0.410986 B\n0.556367 0.125604 0.125604 B\n0.125604 0.125604 0.556367 B\n0.125604 0.556367 0.125604 B\n0.434746 0.878413 0.878413 B\n0.878413 0.878413 0.434746 B\n0.878413 0.434746 0.878413 B\n0.067756 0.067756 0.067756 C\n",
"nsites": 49,
"nelements": 4,
"elements": [
"Mg",
"Si",
"B",
"C"
],
"chemical_system": "B-C-Mg-Si",
"density": 2.49210593209095,
"density_atomic": 0.10116821102475652,
"volume": 484.3418649363028,
"volume_molar": 5.952601809402702,
"formula_full": "Mg3 Si9 B36 C1",
"formula_reduced": "Mg3Si9B36C",
"formula_anonymous": "AB3C9D36",
"energy": -309.06049828,
"energy_per_atom": -6.307357107755102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.06049828,
"band_gap": 1.0420000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.926000Z",
"spacegroup": 160
},
{
"id": "mp-625652",
"created_at": "2022-09-04T14:44:18.579190Z",
"structure_string": "H36 Br4 O16\n1.0\n11.596895 0.000000 0.000000\n0.000000 7.161291 0.000000\n0.000000 2.442092 7.043298\nH Br O\n36 4 16\ndirect\n0.308948 0.509789 0.852420 H\n0.249965 0.498399 0.667371 H\n0.808948 0.490211 0.147580 H\n0.749965 0.501601 0.332629 H\n0.306599 0.385316 0.381636 H\n0.181890 0.325466 0.475625 H\n0.806599 0.614684 0.618364 H\n0.681890 0.674534 0.524375 H\n0.187517 0.666244 0.132368 H\n0.321068 0.661616 0.125947 H\n0.687517 0.333756 0.867632 H\n0.821068 0.338384 0.874053 H\n0.303262 0.145106 0.163443 H\n0.250108 0.932164 0.166742 H\n0.803262 0.854894 0.836557 H\n0.750108 0.067836 0.833258 H\n0.236049 0.781832 0.688833 H\n0.244436 0.962229 0.492839 H\n0.736049 0.218168 0.311167 H\n0.744436 0.037771 0.507161 H\n0.365940 0.125668 0.847162 H\n0.321529 0.000633 0.706012 H\n0.865940 0.874332 0.152838 H\n0.821529 0.999367 0.293988 H\n0.541085 0.667206 0.022470 H\n0.491917 0.888728 0.903468 H\n0.641176 0.857156 0.905477 H\n0.041085 0.332794 0.977530 H\n0.141176 0.142844 0.094523 H\n0.991917 0.111272 0.096532 H\n0.506788 0.446373 0.526993 H\n0.467203 0.188155 0.637400 H\n0.552915 0.272355 0.437548 H\n0.052915 0.727645 0.562452 H\n0.006788 0.553627 0.473007 H\n0.967203 0.811845 0.362600 H\n0.481755 0.723015 0.483064 Br\n0.981755 0.276985 0.516936 Br\n0.447349 0.364449 0.080301 Br\n0.947349 0.635551 0.919699 Br\n0.236854 0.543936 0.778657 O\n0.736854 0.456064 0.221343 O\n0.253570 0.399818 0.478381 O\n0.753570 0.600182 0.521619 O\n0.254449 0.750584 0.089703 O\n0.754449 0.249416 0.910297 O\n0.233632 0.059453 0.196854 O\n0.733632 0.940547 0.803146 O\n0.230799 0.931669 0.629827 O\n0.730799 0.068331 0.370173 O\n0.397255 0.051999 0.768469 O\n0.897255 0.948001 0.231531 O\n0.557651 0.811487 0.984056 O\n0.057651 0.188513 0.015944 O\n0.532148 0.294024 0.556916 O\n0.032148 0.705976 0.443084 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 1.7370604515239665,
"density_atomic": 0.09573680209999151,
"volume": 584.937022875605,
"volume_molar": 6.29030908480756,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -271.83492799,
"energy_per_atom": -4.854195142678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.70692799,
"band_gap": 3.4937,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 4
},
{
"id": "mp-1232083",
"created_at": "2022-09-04T14:44:25.615844Z",
"structure_string": "Dy4 Mg2 Se8\n1.0\n0.000000 5.851185 5.851185\n5.851185 0.000000 5.851185\n5.851185 5.851185 0.000000\nDy Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.625000 0.625000 Dy\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379537 0.379537 0.379537 Se\n0.861389 0.379537 0.379537 Se\n0.379537 0.861389 0.379537 Se\n0.379537 0.379537 0.861389 Se\n0.870463 0.870463 0.388611 Se\n0.870463 0.388611 0.870463 Se\n0.388611 0.870463 0.870463 Se\n0.870463 0.870463 0.870463 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"Se"
],
"chemical_system": "Dy-Mg-Se",
"density": 5.51358328674698,
"density_atomic": 0.03494351195509812,
"volume": 400.6466212666256,
"volume_molar": 17.233931059185917,
"formula_full": "Dy4 Mg2 Se8",
"formula_reduced": "Dy2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.05091974999999,
"energy_per_atom": -5.503637124999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.27491975,
"band_gap": 1.2874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.520000Z",
"spacegroup": 227
},
{
"id": "mp-1224381",
"created_at": "2022-09-04T14:44:12.647280Z",
"structure_string": "Hf4 O8\n1.0\n4.937042 0.000000 0.000000\n0.000000 5.133724 0.000000\n0.000000 0.000000 5.210848\nHf O\n4 8\ndirect\n0.728074 0.277502 0.282356 Hf\n0.271926 0.777502 0.217644 Hf\n0.728074 0.722498 0.717644 Hf\n0.271926 0.222498 0.782356 Hf\n0.425916 0.500000 0.500000 O\n0.574084 0.000000 0.000000 O\n0.510630 0.500000 0.000000 O\n0.489370 0.000000 0.500000 O\n0.896826 0.313870 0.662984 O\n0.103174 0.813870 0.837016 O\n0.896826 0.686130 0.337016 O\n0.103174 0.186130 0.162984 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 10.585962172995668,
"density_atomic": 0.09086016116940106,
"volume": 132.07108424149743,
"volume_molar": 6.627922163567628,
"formula_full": "Hf4 O8",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -126.55077962,
"energy_per_atom": -10.545898301666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.05477962,
"band_gap": 3.7545,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.667000Z",
"spacegroup": 18
},
{
"id": "mp-776404",
"created_at": "2022-09-04T14:44:12.543444Z",
"structure_string": "Zr8 O16\n1.0\n5.288448 0.000000 0.000000\n0.000000 5.372883 0.000000\n0.000000 0.000000 10.341240\nZr O\n8 16\ndirect\n0.541348 0.840741 0.138197 Zr\n0.958652 0.340741 0.138197 Zr\n0.458652 0.340741 0.361803 Zr\n0.041348 0.840741 0.361803 Zr\n0.958652 0.159259 0.638197 Zr\n0.541348 0.659259 0.638197 Zr\n0.458652 0.159259 0.861803 Zr\n0.041348 0.659259 0.861803 Zr\n0.835366 0.670213 0.033803 O\n0.664634 0.170213 0.033803 O\n0.250703 0.086619 0.225354 O\n0.249297 0.586619 0.225354 O\n0.750703 0.086619 0.274646 O\n0.749297 0.586619 0.274646 O\n0.164634 0.170213 0.466197 O\n0.335366 0.670213 0.466197 O\n0.664634 0.329787 0.533803 O\n0.835366 0.829787 0.533803 O\n0.250703 0.413381 0.725354 O\n0.249297 0.913381 0.725354 O\n0.750703 0.413381 0.774646 O\n0.749297 0.913381 0.774646 O\n0.164634 0.329787 0.966197 O\n0.335366 0.829787 0.966197 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 5.5708558163263495,
"density_atomic": 0.08167760647666411,
"volume": 293.8381893800595,
"volume_molar": 7.373062237959397,
"formula_full": "Zr8 O16",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -238.86390385,
"energy_per_atom": -9.952662660416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.87190385,
"band_gap": 3.4628999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.546000Z",
"spacegroup": 61
},
{
"id": "mp-1219650",
"created_at": "2022-09-04T14:44:18.601298Z",
"structure_string": "Rb4 Zn2 I8\n1.0\n-0.016683 0.000000 -7.862640\n0.000000 -8.412181 0.000000\n-9.969345 0.000000 3.599110\nRb Zn I\n4 2 8\ndirect\n0.305001 0.749725 0.963440 Rb\n0.694999 0.249725 0.036560 Rb\n0.202996 0.749513 0.414281 Rb\n0.797004 0.249513 0.585719 Rb\n0.697043 0.751214 0.784161 Zn\n0.302957 0.251214 0.215839 Zn\n0.483845 0.499655 0.722932 I\n0.516155 0.999655 0.277068 I\n0.519844 0.502011 0.278318 I\n0.480156 0.002011 0.721682 I\n0.866350 0.762248 0.047319 I\n0.133650 0.262248 0.952681 I\n0.919875 0.760234 0.646070 I\n0.080125 0.260234 0.353930 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"I"
],
"chemical_system": "I-Rb-Zn",
"density": 3.744156167020807,
"density_atomic": 0.02121543122861437,
"volume": 659.8970272693521,
"volume_molar": 28.385662752297115,
"formula_full": "Rb4 Zn2 I8",
"formula_reduced": "Rb2ZnI4",
"formula_anonymous": "AB2C4",
"energy": -37.70942994000001,
"energy_per_atom": -2.6935307100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.67742994,
"band_gap": 3.1143,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.121000Z",
"spacegroup": 4
},
{
"id": "mp-1179426",
"created_at": "2022-09-04T14:44:19.704374Z",
"structure_string": "Ti16 N16 F80\n1.0\n7.459175 0.000000 0.000000\n0.000000 14.864049 0.000000\n0.000000 6.810445 18.999816\nTi N F\n16 16 80\ndirect\n0.775872 0.358309 0.290157 Ti\n0.724128 0.358309 0.790157 Ti\n0.224128 0.641691 0.709843 Ti\n0.275872 0.641691 0.209843 Ti\n0.688159 0.147180 0.462635 Ti\n0.811841 0.147180 0.962635 Ti\n0.311841 0.852820 0.537365 Ti\n0.188159 0.852820 0.037365 Ti\n0.702876 0.359143 0.537006 Ti\n0.797124 0.359143 0.037006 Ti\n0.297124 0.640857 0.462994 Ti\n0.202876 0.640857 0.962994 Ti\n0.766382 0.145441 0.713066 Ti\n0.733618 0.145441 0.213066 Ti\n0.233618 0.854559 0.286934 Ti\n0.266382 0.854559 0.786934 Ti\n0.210354 0.133768 0.571623 N\n0.289646 0.133768 0.071623 N\n0.789646 0.866232 0.428377 N\n0.710354 0.866232 0.928377 N\n0.325577 0.162186 0.832663 N\n0.174423 0.162186 0.332663 N\n0.674423 0.837814 0.167337 N\n0.825577 0.837814 0.667337 N\n0.179091 0.332354 0.668162 N\n0.320909 0.332354 0.168162 N\n0.820909 0.667646 0.331838 N\n0.679091 0.667646 0.831838 N\n0.212662 0.356874 0.435078 N\n0.287338 0.356874 0.935078 N\n0.787338 0.643126 0.564922 N\n0.712662 0.643126 0.064922 N\n0.843253 0.414241 0.201147 F\n0.656747 0.414241 0.701147 F\n0.156747 0.585759 0.798853 F\n0.343253 0.585759 0.298853 F\n0.917814 0.428901 0.323239 F\n0.582186 0.428901 0.823239 F\n0.082186 0.571099 0.676761 F\n0.417814 0.571099 0.176761 F\n0.154251 0.258164 0.312136 F\n0.345749 0.258164 0.812136 F\n0.845749 0.741836 0.687864 F\n0.654251 0.741836 0.187864 F\n0.552231 0.391258 0.296283 F\n0.947769 0.391258 0.796283 F\n0.447769 0.608742 0.703717 F\n0.052231 0.608742 0.203717 F\n0.741523 0.242182 0.261850 F\n0.758477 0.242182 0.761850 F\n0.258477 0.757818 0.738150 F\n0.241523 0.757818 0.238150 F\n0.796048 0.256891 0.383520 F\n0.703952 0.256891 0.883520 F\n0.203952 0.743109 0.616480 F\n0.296048 0.743109 0.116480 F\n0.816128 0.072975 0.428228 F\n0.683872 0.072975 0.928228 F\n0.183872 0.927025 0.571772 F\n0.316128 0.927025 0.071772 F\n0.470777 0.166774 0.426897 F\n0.029223 0.166774 0.926897 F\n0.529223 0.833226 0.573103 F\n0.970777 0.833226 0.073103 F\n0.097001 0.129188 0.521020 F\n0.402999 0.129188 0.021020 F\n0.902999 0.870812 0.478980 F\n0.597001 0.870812 0.978980 F\n0.649811 0.058535 0.545889 F\n0.850189 0.058535 0.045889 F\n0.350189 0.941465 0.454111 F\n0.149811 0.941465 0.954111 F\n0.727626 0.239857 0.511967 F\n0.772374 0.239857 0.011967 F\n0.272374 0.760143 0.488033 F\n0.227626 0.760143 0.988033 F\n0.691934 0.421103 0.445042 F\n0.808066 0.421103 0.945042 F\n0.308066 0.578897 0.554958 F\n0.191934 0.578897 0.054958 F\n0.836818 0.444392 0.557078 F\n0.663182 0.444392 0.057078 F\n0.163182 0.555608 0.442922 F\n0.336818 0.555608 0.942922 F\n0.097164 0.342477 0.489075 F\n0.402836 0.342477 0.989075 F\n0.902836 0.657523 0.510925 F\n0.597164 0.657523 0.010925 F\n0.478825 0.366092 0.562014 F\n0.021175 0.366092 0.062014 F\n0.521175 0.633908 0.437986 F\n0.978825 0.633908 0.937986 F\n0.782203 0.264421 0.629270 F\n0.717797 0.264421 0.129270 F\n0.217797 0.735579 0.370730 F\n0.282203 0.735579 0.870730 F\n0.154093 0.236668 0.689393 F\n0.345907 0.236668 0.189393 F\n0.845907 0.763332 0.310607 F\n0.654093 0.763332 0.810607 F\n0.536156 0.121590 0.711592 F\n0.963844 0.121590 0.211592 F\n0.463844 0.878410 0.288408 F\n0.036156 0.878410 0.788408 F\n0.873848 0.087153 0.660214 F\n0.626152 0.087153 0.160214 F\n0.126152 0.912847 0.339786 F\n0.373848 0.912847 0.839786 F\n0.857420 0.067641 0.793025 F\n0.642580 0.067641 0.293025 F\n0.142580 0.932359 0.206975 F\n0.357420 0.932359 0.706975 F\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ti",
"N",
"F"
],
"chemical_system": "F-N-Ti",
"density": 1.9784259350601336,
"density_atomic": 0.0531668221741892,
"volume": 2106.576910560068,
"volume_molar": 11.326877390320233,
"formula_full": "Ti16 N16 F80",
"formula_reduced": "TiNF5",
"formula_anonymous": "ABC5",
"energy": -668.99606621,
"energy_per_atom": -5.973179162589285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.03606621,
"band_gap": 0.1478999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0199515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.051000Z",
"spacegroup": 14
},
{
"id": "mp-1245128",
"created_at": "2022-09-04T14:44:11.933438Z",
"structure_string": "Mg40 O40\n1.0\n10.340041 0.233760 -0.144144\n0.230482 9.580300 -0.093313\n-0.147975 -0.089482 9.591723\nMg O\n40 40\ndirect\n0.738435 0.770050 0.919426 Mg\n0.199107 0.420062 0.596371 Mg\n0.858060 0.509078 0.172812 Mg\n0.619228 0.809127 0.606991 Mg\n0.440921 0.662601 0.413428 Mg\n0.269929 0.707141 0.069852 Mg\n0.582295 0.017502 0.840049 Mg\n0.580111 0.393572 0.997020 Mg\n0.896010 0.573810 0.555567 Mg\n0.872277 0.925782 0.630308 Mg\n0.330543 0.199808 0.715499 Mg\n0.962697 0.786682 0.372989 Mg\n0.800017 0.451813 0.846611 Mg\n0.114108 0.990330 0.170030 Mg\n0.017255 0.655453 0.988851 Mg\n0.745657 0.929473 0.190438 Mg\n0.124107 0.292422 0.224133 Mg\n0.874399 0.164539 0.228306 Mg\n0.783890 0.186907 0.971952 Mg\n0.748942 0.195806 0.679423 Mg\n0.027809 0.072811 0.444853 Mg\n0.628055 0.303864 0.279738 Mg\n0.352551 0.169963 0.069146 Mg\n0.271618 0.448249 0.891246 Mg\n0.835765 0.320908 0.465929 Mg\n0.552857 0.667168 0.086013 Mg\n0.158391 0.587538 0.353642 Mg\n0.449297 0.667934 0.773797 Mg\n0.052602 0.298054 0.949090 Mg\n0.310325 0.196000 0.415949 Mg\n0.544301 0.417446 0.615875 Mg\n0.378710 0.441131 0.190706 Mg\n0.013018 0.230512 0.677871 Mg\n0.688588 0.664761 0.353746 Mg\n0.255708 0.952808 0.576148 Mg\n0.120317 0.732513 0.712611 Mg\n0.397832 0.899203 0.262862 Mg\n0.599652 0.065183 0.469243 Mg\n0.318912 0.910508 0.901007 Mg\n0.966434 0.974869 0.931870 Mg\n0.754250 0.985255 0.989544 O\n0.490005 0.278382 0.142231 O\n0.941403 0.470890 0.984266 O\n0.699080 0.097749 0.295442 O\n0.533780 0.619049 0.590005 O\n0.535741 0.546379 0.272959 O\n0.543588 0.841699 0.399127 O\n0.808988 0.762083 0.510308 O\n0.286539 0.724376 0.298124 O\n0.922246 0.789919 0.828491 O\n0.145671 0.889632 0.999671 O\n0.022421 0.643897 0.214970 O\n0.275414 0.076748 0.246408 O\n0.226656 0.339768 0.064804 O\n0.018225 0.155921 0.090647 O\n0.813829 0.504374 0.376056 O\n0.299563 0.812761 0.716965 O\n0.657354 0.280181 0.838893 O\n0.374681 0.405485 0.698401 O\n0.413350 0.541150 0.004792 O\n0.922996 0.155672 0.835110 O\n0.394333 0.093271 0.880416 O\n0.420342 0.834098 0.069540 O\n0.952295 0.962454 0.273195 O\n0.664432 0.570820 0.928282 O\n0.639477 0.283302 0.499869 O\n0.065285 0.885650 0.546038 O\n0.681321 0.003890 0.656704 O\n0.759816 0.323335 0.128897 O\n0.089821 0.587530 0.549451 O\n0.733099 0.728860 0.159499 O\n0.153085 0.323769 0.778219 O\n0.991421 0.265412 0.355755 O\n0.572806 0.815422 0.812847 O\n0.865015 0.402597 0.660464 O\n0.259071 0.397633 0.364655 O\n0.178911 0.629319 0.891959 O\n0.416197 0.082329 0.544652 O\n0.886324 0.126762 0.558730 O\n0.174969 0.157667 0.560320 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.819875540676471,
"density_atomic": 0.0842671640689519,
"volume": 949.3614847954266,
"volume_molar": 7.146485616950823,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.55769049,
"energy_per_atom": -5.981971131125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.07769049,
"band_gap": 1.9477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.732000Z",
"spacegroup": 1
}
]
}