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_magnetic&page=10126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10124",
"results": [
{
"id": "mp-979972",
"created_at": "2022-09-04T14:40:16.359238Z",
"structure_string": "Sm3 Al3 Cu3\n1.0\n3.564938 -6.174654 0.000000\n3.564938 6.174654 0.000000\n0.000000 0.000000 4.090198\nSm Al Cu\n3 3 3\ndirect\n0.583686 0.000000 0.500000 Sm\n0.000000 0.583686 0.500000 Sm\n0.416314 0.416314 0.500000 Sm\n0.232467 0.000000 0.000000 Al\n0.000000 0.232467 0.000000 Al\n0.767533 0.767533 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Sm",
"density": 6.6641651424248805,
"density_atomic": 0.049980842657134886,
"volume": 180.06899286871524,
"volume_molar": 12.048898017409327,
"formula_full": "Sm3 Al3 Cu3",
"formula_reduced": "SmAlCu",
"formula_anonymous": "ABC",
"energy": -41.37761233,
"energy_per_atom": -4.597512481111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.37761233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.261000Z",
"spacegroup": 189
},
{
"id": "mp-31059",
"created_at": "2022-09-04T14:40:15.986392Z",
"structure_string": "Ba1 Al2 Ge2\n1.0\n-2.132570 2.132570 6.623236\n2.132570 -2.132570 6.623236\n2.132570 2.132570 -6.623236\nBa Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.634956 0.634956 0.000000 Ge\n0.365044 0.365044 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Ge"
],
"chemical_system": "Al-Ba-Ge",
"density": 4.638609225590395,
"density_atomic": 0.04149857576345689,
"volume": 120.48606266634663,
"volume_molar": 14.511680579898407,
"formula_full": "Ba1 Al2 Ge2",
"formula_reduced": "Ba(AlGe)2",
"formula_anonymous": "AB2C2",
"energy": -20.61790404,
"energy_per_atom": -4.123580808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.61790404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.574000Z",
"spacegroup": 139
},
{
"id": "mp-1029826",
"created_at": "2022-09-04T14:40:15.987831Z",
"structure_string": "Li12 Os2 N8\n1.0\n6.753612 0.000000 0.000000\n0.000000 6.753612 0.000000\n0.000000 0.000000 4.820928\nLi Os N\n12 2 8\ndirect\n0.500000 0.000000 0.611831 Li\n0.000000 0.500000 0.888169 Li\n0.000000 0.500000 0.388169 Li\n0.500000 0.000000 0.111831 Li\n0.210460 0.210460 0.500000 Li\n0.789540 0.789540 0.500000 Li\n0.710460 0.710460 0.000000 Li\n0.289540 0.289540 0.000000 Li\n0.210460 0.789540 0.500000 Li\n0.789540 0.210460 0.500000 Li\n0.710460 0.289540 0.000000 Li\n0.289540 0.710460 0.000000 Li\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 0.248365 0.329539 N\n0.500000 0.751635 0.329539 N\n0.000000 0.748365 0.170461 N\n0.000000 0.251635 0.170461 N\n0.248365 0.500000 0.670461 N\n0.751635 0.500000 0.670461 N\n0.748365 0.000000 0.829539 N\n0.251635 0.000000 0.829539 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Os",
"N"
],
"chemical_system": "Li-N-Os",
"density": 4.348326271544855,
"density_atomic": 0.10005062880725146,
"volume": 219.88867298758532,
"volume_molar": 6.019093364822039,
"formula_full": "Li12 Os2 N8",
"formula_reduced": "Li6OsN4",
"formula_anonymous": "AB4C6",
"energy": -123.90433119,
"energy_per_atom": -5.632015054090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.01633119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.440000Z",
"spacegroup": 137
},
{
"id": "mp-1191649",
"created_at": "2022-09-04T14:40:11.687685Z",
"structure_string": "Ca2 Si14 Ir6\n1.0\n7.063766 -3.819306 0.000000\n7.063766 3.819306 0.000000\n4.998706 0.000000 6.284650\nCa Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.066719 0.849765 0.672520 Si\n0.672520 0.066719 0.849765 Si\n0.849765 0.672520 0.066719 Si\n0.172520 0.349765 0.566719 Si\n0.566719 0.172520 0.349765 Si\n0.349765 0.566719 0.172520 Si\n0.933281 0.150235 0.327480 Si\n0.327480 0.933281 0.150235 Si\n0.150235 0.327480 0.933281 Si\n0.827480 0.650235 0.433281 Si\n0.433281 0.827480 0.650235 Si\n0.650235 0.433281 0.827480 Si\n0.750000 0.750000 0.750000 Si\n0.250000 0.250000 0.250000 Si\n0.070387 0.750000 0.429613 Ir\n0.429613 0.070387 0.750000 Ir\n0.750000 0.429613 0.070387 Ir\n0.929613 0.250000 0.570387 Ir\n0.570387 0.929613 0.250000 Ir\n0.250000 0.570387 0.929613 Ir\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Ir"
],
"chemical_system": "Ca-Ir-Si",
"density": 7.965493706366134,
"density_atomic": 0.06487701051929137,
"volume": 339.10317112189125,
"volume_molar": 9.28239558481089,
"formula_full": "Ca2 Si14 Ir6",
"formula_reduced": "CaSi7Ir3",
"formula_anonymous": "AB3C7",
"energy": -146.15858991,
"energy_per_atom": -6.643572268636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.15258991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.374000Z",
"spacegroup": 167
},
{
"id": "mp-1247520",
"created_at": "2022-09-04T14:40:11.691203Z",
"structure_string": "Ca6 Re4 N8\n1.0\n7.062787 -0.307755 -0.171876\n-5.663600 7.237398 0.000000\n-0.215455 -0.168604 5.360385\nCa Re N\n6 4 8\ndirect\n0.211587 0.935912 0.019338 Ca\n0.788413 0.724325 0.480662 Ca\n0.788413 0.064088 0.980662 Ca\n0.211587 0.275675 0.519338 Ca\n0.000000 0.566486 0.750000 Ca\n0.000000 0.433514 0.250000 Ca\n0.518590 0.147827 0.563025 Re\n0.481410 0.629237 0.936975 Re\n0.481410 0.852173 0.436975 Re\n0.518590 0.370763 0.063025 Re\n0.220567 0.872108 0.560104 N\n0.779433 0.651540 0.939896 N\n0.779433 0.127892 0.439896 N\n0.220567 0.348460 0.060104 N\n0.658670 0.254104 0.907536 N\n0.341330 0.595434 0.592464 N\n0.341330 0.745896 0.092464 N\n0.658670 0.404566 0.407536 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Re",
"N"
],
"chemical_system": "Ca-N-Re",
"density": 6.896306459124411,
"density_atomic": 0.06812318592318585,
"volume": 264.2272195005147,
"volume_molar": 8.840075046975091,
"formula_full": "Ca6 Re4 N8",
"formula_reduced": "Ca3(ReN2)2",
"formula_anonymous": "A2B3C4",
"energy": -139.05348165,
"energy_per_atom": -7.7251934250000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.16548165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.356000Z",
"spacegroup": 15
},
{
"id": "mp-1228336",
"created_at": "2022-09-04T14:40:14.912585Z",
"structure_string": "Ba6 Dy4 Mo2 O18\n1.0\n-4.313058 -4.313058 0.000000\n0.000000 0.000000 -8.649045\n4.315985 -8.629043 -4.324523\nBa Dy Mo O\n6 4 2 18\ndirect\n0.500000 0.264604 0.000000 Ba\n0.839134 0.580204 0.321732 Ba\n0.160866 0.901937 0.678268 Ba\n0.500000 0.735396 0.000000 Ba\n0.839134 0.098063 0.321732 Ba\n0.160866 0.419796 0.678268 Ba\n0.000000 0.000000 0.000000 Dy\n0.328046 0.328046 0.343907 Dy\n0.671954 0.671954 0.656093 Dy\n0.000000 0.500000 0.000000 Dy\n0.334127 0.834127 0.331744 Mo\n0.665873 0.165873 0.668256 Mo\n0.000000 0.246799 0.000000 O\n0.329940 0.601416 0.340118 O\n0.670060 0.941535 0.659882 O\n0.160863 0.410369 0.179261 O\n0.489424 0.760044 0.479912 O\n0.818141 0.089753 0.820495 O\n0.340125 0.589631 0.820739 O\n0.638636 0.910247 0.179505 O\n0.969335 0.239956 0.520088 O\n0.000000 0.753201 0.000000 O\n0.329940 0.058465 0.340118 O\n0.670060 0.398584 0.659882 O\n0.839137 0.589631 0.820739 O\n0.181859 0.910247 0.179505 O\n0.510576 0.239956 0.520088 O\n0.659875 0.410369 0.179261 O\n0.030665 0.760044 0.479912 O\n0.361364 0.089753 0.820495 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Mo",
"O"
],
"chemical_system": "Ba-Dy-Mo-O",
"density": 6.718613970191636,
"density_atomic": 0.06212477166079455,
"volume": 482.89915919211785,
"volume_molar": 9.693622365135273,
"formula_full": "Ba6 Dy4 Mo2 O18",
"formula_reduced": "Ba3Dy2MoO9",
"formula_anonymous": "AB2C3D9",
"energy": -236.06177355,
"energy_per_atom": -7.868725785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.29177355,
"band_gap": 1.3959000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.624000Z",
"spacegroup": 71
},
{
"id": "mp-859126",
"created_at": "2022-09-04T14:40:11.699369Z",
"structure_string": "Ba3 Ca1 I8\n1.0\n-4.118407 4.118407 8.229177\n4.118407 -4.118407 8.229177\n4.118407 4.118407 -8.229177\nBa Ca I\n3 1 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.637348 0.120560 0.000000 I\n0.120560 0.120560 0.483212 I\n0.362652 0.362652 0.483212 I\n0.879440 0.362652 0.000000 I\n0.120560 0.637348 0.000000 I\n0.637348 0.637348 0.516788 I\n0.879440 0.879440 0.516788 I\n0.362652 0.879440 0.000000 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 4.364068334645808,
"density_atomic": 0.02149345954721027,
"volume": 558.3093765636967,
"volume_molar": 28.018480444120218,
"formula_full": "Ba3 Ca1 I8",
"formula_reduced": "Ba3CaI8",
"formula_anonymous": "AB3C8",
"energy": -43.53792321,
"energy_per_atom": -3.6281602675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50592321,
"band_gap": 2.9489,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.891000Z",
"spacegroup": 139
},
{
"id": "mp-768931",
"created_at": "2022-09-04T14:40:14.916220Z",
"structure_string": "Ga20 Si4 O38\n1.0\n3.091603 -15.582341 0.000000\n3.091603 15.582341 0.000000\n0.000000 0.000000 7.936957\nGa Si O\n20 4 38\ndirect\n0.969823 0.030177 0.344735 Ga\n0.896649 0.103351 0.665883 Ga\n0.855774 0.144226 0.201299 Ga\n0.783089 0.216911 0.818739 Ga\n0.937043 0.554112 0.004493 Ga\n0.445888 0.062957 0.004493 Ga\n0.603109 0.396891 0.164577 Ga\n0.304245 0.183169 0.497090 Ga\n0.816831 0.695755 0.497090 Ga\n0.523292 0.476708 0.819962 Ga\n0.476708 0.523292 0.319962 Ga\n0.695755 0.816831 0.997090 Ga\n0.183169 0.304245 0.997090 Ga\n0.396891 0.603109 0.664577 Ga\n0.554112 0.937043 0.504493 Ga\n0.062957 0.445888 0.504493 Ga\n0.216911 0.783089 0.318739 Ga\n0.144226 0.855774 0.701299 Ga\n0.103351 0.896649 0.165883 Ga\n0.030177 0.969823 0.844735 Ga\n0.758813 0.241187 0.178596 Si\n0.619949 0.380051 0.786070 Si\n0.380051 0.619949 0.286070 Si\n0.241187 0.758813 0.678596 Si\n0.974015 0.025985 0.918509 O\n0.917149 0.082851 0.452659 O\n0.902335 0.097665 0.070552 O\n0.832322 0.167678 0.642825 O\n0.804658 0.195342 0.055762 O\n0.785491 0.214509 0.370192 O\n0.731640 0.268360 0.953217 O\n0.493625 0.028271 0.200097 O\n0.971729 0.506375 0.200097 O\n0.872301 0.570076 0.807260 O\n0.429924 0.127699 0.807260 O\n0.659891 0.340109 0.097662 O\n0.598624 0.401376 0.600894 O\n0.347360 0.158106 0.283715 O\n0.841894 0.652640 0.283715 O\n0.581065 0.418935 0.935201 O\n0.273275 0.216732 0.708573 O\n0.783268 0.726725 0.708573 O\n0.528398 0.471602 0.425207 O\n0.471602 0.528398 0.925207 O\n0.726725 0.783268 0.208573 O\n0.216732 0.273275 0.208573 O\n0.418935 0.581065 0.435201 O\n0.652640 0.841894 0.783715 O\n0.158106 0.347360 0.783715 O\n0.401376 0.598624 0.100894 O\n0.340109 0.659891 0.597662 O\n0.570076 0.872301 0.307260 O\n0.127699 0.429924 0.307260 O\n0.506375 0.971729 0.700097 O\n0.028271 0.493625 0.700097 O\n0.268360 0.731640 0.453217 O\n0.214509 0.785491 0.870192 O\n0.195342 0.804658 0.555762 O\n0.167678 0.832322 0.142825 O\n0.097665 0.902335 0.570552 O\n0.082851 0.917149 0.952659 O\n0.025985 0.974015 0.418509 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ga",
"Si",
"O"
],
"chemical_system": "Ga-O-Si",
"density": 4.592124779707834,
"density_atomic": 0.08107579991648128,
"volume": 764.7164759875097,
"volume_molar": 7.427790741754747,
"formula_full": "Ga20 Si4 O38",
"formula_reduced": "Ga10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -418.40331682,
"energy_per_atom": -6.748440593870968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.29731682,
"band_gap": 2.0817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.325000Z",
"spacegroup": 36
},
{
"id": "mp-1517174",
"created_at": "2022-09-04T14:40:11.741361Z",
"structure_string": "Sr4 Ca4 Bi4 Sb4 O24\n1.0\n8.440134 0.000000 0.000000\n0.000000 8.432839 0.000000\n0.000000 0.000000 8.442511\nSr Ca Bi Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.753268 0.750485 0.749685 Bi\n0.246732 0.249515 0.749685 Bi\n0.246732 0.750485 0.250315 Bi\n0.753268 0.249515 0.250315 Bi\n0.247303 0.250046 0.250526 Sb\n0.752697 0.749954 0.250526 Sb\n0.752697 0.250046 0.749474 Sb\n0.247303 0.749954 0.749474 Sb\n0.018390 0.194461 0.296650 O\n0.981610 0.805539 0.296650 O\n0.981610 0.194461 0.703350 O\n0.018390 0.805539 0.703350 O\n0.284139 0.019505 0.200797 O\n0.284139 0.980495 0.799203 O\n0.715861 0.980495 0.200797 O\n0.715861 0.019505 0.799203 O\n0.191468 0.293018 0.021588 O\n0.808532 0.293018 0.978412 O\n0.191468 0.706982 0.978412 O\n0.808532 0.706982 0.021588 O\n0.479857 0.294048 0.214260 O\n0.520143 0.705952 0.214260 O\n0.520143 0.294048 0.785740 O\n0.479857 0.705952 0.785740 O\n0.213477 0.481784 0.297287 O\n0.213477 0.518216 0.702713 O\n0.786523 0.518216 0.297287 O\n0.786523 0.481784 0.702713 O\n0.296827 0.216444 0.482865 O\n0.703173 0.216444 0.517135 O\n0.296827 0.783556 0.517135 O\n0.703173 0.783556 0.482865 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Ca-O-Sb-Sr",
"density": 6.128649501329817,
"density_atomic": 0.06656795348788792,
"volume": 600.8897360390991,
"volume_molar": 9.046606429166749,
"formula_full": "Sr4 Ca4 Bi4 Sb4 O24",
"formula_reduced": "SrCaBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -262.02460853,
"energy_per_atom": -6.55061521325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.53660853,
"band_gap": 2.0045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.776000Z",
"spacegroup": 16
},
{
"id": "mp-8985",
"created_at": "2022-09-04T14:40:11.745645Z",
"structure_string": "Ba8 Y4 C8 O24 F12\n1.0\n7.086922 0.000000 0.000000\n0.000000 9.601690 0.000000\n0.000000 0.000000 11.910703\nBa Y C O F\n8 4 8 24 12\ndirect\n0.262550 0.879801 0.071217 Ba\n0.262550 0.120199 0.428783 Ba\n0.237450 0.379801 0.928783 Ba\n0.237450 0.620199 0.571217 Ba\n0.737450 0.120199 0.928783 Ba\n0.737450 0.879801 0.571217 Ba\n0.762550 0.620199 0.071217 Ba\n0.762550 0.379801 0.428783 Ba\n0.228178 0.500000 0.250000 Y\n0.271822 0.000000 0.750000 Y\n0.771822 0.500000 0.750000 Y\n0.728178 0.000000 0.250000 Y\n0.520532 0.305907 0.179824 C\n0.520532 0.694093 0.320176 C\n0.979468 0.805907 0.820176 C\n0.979468 0.194093 0.679824 C\n0.479468 0.694093 0.820176 C\n0.479468 0.305907 0.679824 C\n0.020532 0.194093 0.179824 C\n0.020532 0.805907 0.320176 C\n0.620057 0.202538 0.146316 O\n0.620057 0.797462 0.353684 O\n0.879943 0.702538 0.853684 O\n0.879943 0.297462 0.646316 O\n0.379943 0.797462 0.853684 O\n0.379943 0.202538 0.646316 O\n0.120057 0.297462 0.146316 O\n0.120057 0.702538 0.353684 O\n0.478303 0.408662 0.112673 O\n0.478303 0.591338 0.387327 O\n0.021697 0.908662 0.887327 O\n0.021697 0.091338 0.612673 O\n0.521697 0.591338 0.887327 O\n0.521697 0.408662 0.612673 O\n0.978303 0.091338 0.112673 O\n0.978303 0.908662 0.387327 O\n0.957377 0.814934 0.217014 O\n0.957377 0.185066 0.282986 O\n0.542623 0.314934 0.782986 O\n0.542623 0.685066 0.717014 O\n0.042623 0.185066 0.782986 O\n0.042623 0.814934 0.717014 O\n0.457377 0.685066 0.217014 O\n0.457377 0.314934 0.282986 O\n0.901811 0.500000 0.250000 F\n0.598189 0.000000 0.750000 F\n0.098189 0.500000 0.750000 F\n0.401811 0.000000 0.250000 F\n0.650310 0.906061 0.077933 F\n0.650310 0.093939 0.422067 F\n0.849690 0.406061 0.922067 F\n0.849690 0.593939 0.577933 F\n0.349690 0.093939 0.922067 F\n0.349690 0.906061 0.577933 F\n0.150310 0.593939 0.077933 F\n0.150310 0.406061 0.422067 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ba",
"Y",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-Y",
"density": 4.430172099958014,
"density_atomic": 0.06909478956880351,
"volume": 810.4807952882768,
"volume_molar": 8.715766843754906,
"formula_full": "Ba8 Y4 C8 O24 F12",
"formula_reduced": "Ba2YC2(O2F)3",
"formula_anonymous": "AB2C2D3E6",
"energy": -435.88616968,
"energy_per_atom": -7.7836816014285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.85416968,
"band_gap": 5.1954,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.673000Z",
"spacegroup": 60
},
{
"id": "mp-542458",
"created_at": "2022-09-04T14:40:11.783279Z",
"structure_string": "Ce2 Zn17\n1.0\n5.140284 -4.524430 0.000000\n5.140284 4.524430 0.000000\n1.157923 0.000000 6.749237\nCe Zn\n2 17\ndirect\n0.336624 0.336624 0.336624 Ce\n0.663376 0.663376 0.663376 Ce\n0.099907 0.099907 0.099907 Zn\n0.900093 0.900093 0.900093 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.294178 0.705822 0.000000 Zn\n0.705822 0.000000 0.294178 Zn\n0.000000 0.294178 0.705822 Zn\n0.705822 0.294178 0.000000 Zn\n0.294178 0.000000 0.705822 Zn\n0.000000 0.705822 0.294178 Zn\n0.160570 0.648812 0.648812 Zn\n0.648812 0.648812 0.160570 Zn\n0.648812 0.160570 0.648812 Zn\n0.351188 0.839430 0.351188 Zn\n0.839430 0.351188 0.351188 Zn\n0.351188 0.351188 0.839430 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Zn"
],
"chemical_system": "Ce-Zn",
"density": 7.363942445526288,
"density_atomic": 0.06052265046999076,
"volume": 313.9320544036792,
"volume_molar": 9.95022642471018,
"formula_full": "Ce2 Zn17",
"formula_reduced": "Ce2Zn17",
"formula_anonymous": "A2B17",
"energy": -37.87396092,
"energy_per_atom": -1.9933663642105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.87396092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0272791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.158000Z",
"spacegroup": 166
},
{
"id": "mp-779528",
"created_at": "2022-09-04T14:40:11.808715Z",
"structure_string": "Ti34 N12 O48\n1.0\n9.672772 0.000000 0.000000\n0.000000 10.740962 0.000000\n0.000000 6.663044 10.717924\nTi N O\n34 12 48\ndirect\n0.856110 0.722817 0.854677 Ti\n0.859144 0.952832 0.970126 Ti\n0.196468 0.834631 0.917114 Ti\n0.359826 0.550206 0.024429 Ti\n0.302030 0.334291 0.915596 Ti\n0.640174 0.449794 0.975571 Ti\n0.637419 0.204163 0.853078 Ti\n0.362581 0.795837 0.146922 Ti\n0.697970 0.665709 0.084404 Ti\n0.143890 0.277183 0.145323 Ti\n0.140856 0.047168 0.029874 Ti\n0.197568 0.500000 0.250000 Ti\n0.803532 0.165369 0.082886 Ti\n0.864246 0.379288 0.189940 Ti\n0.864246 0.620712 0.310060 Ti\n0.636894 0.119850 0.309772 Ti\n0.636894 0.880150 0.190228 Ti\n0.697970 0.334291 0.415596 Ti\n0.359826 0.449794 0.475571 Ti\n0.362581 0.204163 0.353078 Ti\n0.143890 0.722817 0.354677 Ti\n0.140856 0.952832 0.470126 Ti\n0.803532 0.834631 0.417114 Ti\n0.859144 0.047168 0.529874 Ti\n0.856110 0.277183 0.645323 Ti\n0.196468 0.165369 0.582886 Ti\n0.302030 0.665709 0.584404 Ti\n0.363106 0.119850 0.809772 Ti\n0.637419 0.795837 0.646922 Ti\n0.640174 0.550206 0.524429 Ti\n0.363106 0.880150 0.690228 Ti\n0.802432 0.500000 0.750000 Ti\n0.135754 0.620712 0.810060 Ti\n0.135754 0.379288 0.689940 Ti\n0.779056 0.821637 0.928212 N\n0.269117 0.666571 0.083976 N\n0.730883 0.333429 0.916024 N\n0.220944 0.178363 0.071788 N\n0.772742 0.500000 0.250000 N\n0.732858 0.000000 0.250000 N\n0.269117 0.333429 0.416024 N\n0.220944 0.821637 0.428212 N\n0.779056 0.178363 0.571788 N\n0.267142 0.000000 0.750000 N\n0.730883 0.666571 0.583976 N\n0.227258 0.500000 0.750000 N\n0.047762 0.923169 0.956394 O\n0.310581 0.958073 0.979148 O\n0.048192 0.745357 0.872171 O\n0.311240 0.710391 0.855708 O\n0.190108 0.459648 0.977531 O\n0.451140 0.248341 0.874204 O\n0.548860 0.751659 0.125796 O\n0.186998 0.212279 0.853480 O\n0.452543 0.421584 0.960404 O\n0.547457 0.578416 0.039596 O\n0.813002 0.787721 0.146520 O\n0.809892 0.540352 0.022469 O\n0.310883 0.624611 0.312387 O\n0.951808 0.254643 0.127829 O\n0.047740 0.583130 0.296171 O\n0.047740 0.416870 0.203829 O\n0.310883 0.375389 0.187613 O\n0.688760 0.289609 0.144292 O\n0.689419 0.041927 0.020852 O\n0.952238 0.076831 0.043606 O\n0.809892 0.459648 0.477531 O\n0.176621 0.133163 0.316620 O\n0.456743 0.906002 0.202896 O\n0.176621 0.866837 0.183380 O\n0.456743 0.093998 0.297104 O\n0.547457 0.421584 0.460404 O\n0.548860 0.248341 0.374204 O\n0.813002 0.212279 0.353480 O\n0.048192 0.254643 0.627829 O\n0.689419 0.958073 0.479148 O\n0.688760 0.710391 0.355708 O\n0.952238 0.923169 0.456394 O\n0.951808 0.745357 0.372171 O\n0.047762 0.076831 0.543606 O\n0.311240 0.289609 0.644292 O\n0.310581 0.041927 0.520852 O\n0.186998 0.787721 0.646520 O\n0.452543 0.578416 0.539596 O\n0.543257 0.093998 0.797104 O\n0.823379 0.866837 0.683380 O\n0.823379 0.133163 0.816620 O\n0.190108 0.540352 0.522469 O\n0.451140 0.751659 0.625796 O\n0.543257 0.906002 0.702896 O\n0.689117 0.375389 0.687613 O\n0.952260 0.583130 0.796171 O\n0.689117 0.624611 0.812387 O\n0.952260 0.416870 0.703829 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8228092624015058,
"density_atomic": 0.0844156656341445,
"volume": 1113.5373901734517,
"volume_molar": 7.13391372888039,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -892.96320214,
"energy_per_atom": -9.499608533404256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.65520214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1995638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.110000Z",
"spacegroup": 13
}
]
}