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=-nelements&page=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=39",
"results": [
{
"id": "mp-720244",
"created_at": "2022-09-04T14:46:15.749315Z",
"structure_string": "Na2 Ca2 Mg2 Al2 Si8 O24\n1.0\n7.955820 0.000000 0.000000\n0.000000 7.583996 0.000000\n0.000000 2.057817 8.680488\nNa Ca Mg Al Si O\n2 2 2 2 8 24\ndirect\n0.189365 0.634999 0.054237 Na\n0.810635 0.134999 0.054237 Na\n0.166091 0.011786 0.231701 Ca\n0.833909 0.511786 0.231701 Ca\n0.130404 0.420068 0.800837 Mg\n0.869596 0.920068 0.800837 Mg\n0.117236 0.528901 0.431746 Al\n0.882764 0.028901 0.431746 Al\n0.223696 0.027055 0.829747 Si\n0.367963 0.224956 0.527027 Si\n0.776304 0.527055 0.829747 Si\n0.632037 0.724956 0.527027 Si\n0.471683 0.354076 0.036381 Si\n0.528317 0.854076 0.036381 Si\n0.760378 0.318510 0.576873 Si\n0.239622 0.818510 0.576873 Si\n0.936061 0.389623 0.474572 O\n0.063939 0.889623 0.474572 O\n0.739143 0.715292 0.700343 O\n0.384232 0.993578 0.951708 O\n0.061654 0.678913 0.256499 O\n0.260857 0.215292 0.700343 O\n0.790593 0.347403 0.759022 O\n0.615768 0.493578 0.951708 O\n0.938346 0.178913 0.256499 O\n0.714387 0.888941 0.977507 O\n0.209407 0.847403 0.759022 O\n0.285613 0.388941 0.977507 O\n0.709801 0.892434 0.403610 O\n0.160446 0.596937 0.608583 O\n0.947705 0.544304 0.921622 O\n0.290199 0.392434 0.403610 O\n0.839554 0.096937 0.608583 O\n0.536521 0.181020 0.151617 O\n0.435963 0.731968 0.571730 O\n0.052295 0.044304 0.921622 O\n0.463479 0.681020 0.151617 O\n0.564037 0.231968 0.571730 O\n0.325110 0.034336 0.481740 O\n0.674890 0.534336 0.481740 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 2.654871901633535,
"density_atomic": 0.07637176127119812,
"volume": 523.7537976629733,
"volume_molar": 7.885297732777461,
"formula_full": "Na2 Ca2 Mg2 Al2 Si8 O24",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -297.78800543,
"energy_per_atom": -7.44470013575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.30000543,
"band_gap": 2.5873000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.095000Z",
"spacegroup": 7
},
{
"id": "mp-690844",
"created_at": "2022-09-04T14:47:11.607075Z",
"structure_string": "Fe2 H4 C8 N8 Cl12 O2\n1.0\n7.112461 0.000000 0.000000\n0.000000 9.618277 0.000000\n0.000000 0.000000 12.217315\nFe H C N Cl O\n2 4 8 8 12 2\ndirect\n0.001095 0.000000 0.000000 Fe\n0.001095 0.500000 0.500000 Fe\n0.532391 0.533583 0.058192 H\n0.532391 0.466417 0.941808 H\n0.532391 0.966417 0.558192 H\n0.532391 0.033583 0.441808 H\n0.491513 0.769327 0.825208 C\n0.491513 0.230673 0.174792 C\n0.491513 0.730673 0.325208 C\n0.491513 0.269327 0.674792 C\n0.052938 0.633300 0.169260 C\n0.052938 0.366700 0.830740 C\n0.052938 0.866700 0.669260 C\n0.052938 0.133300 0.330740 C\n0.910783 0.576827 0.145693 N\n0.910783 0.423173 0.854307 N\n0.910783 0.923173 0.645693 N\n0.910783 0.076827 0.354307 N\n0.500964 0.784086 0.920975 N\n0.500964 0.215914 0.079025 N\n0.500964 0.715914 0.420975 N\n0.500964 0.284086 0.579025 N\n0.996104 0.215002 0.089061 Cl\n0.996104 0.784998 0.910939 Cl\n0.996104 0.284998 0.589061 Cl\n0.996104 0.715002 0.410939 Cl\n0.234357 0.914638 0.121978 Cl\n0.234357 0.085362 0.878022 Cl\n0.234357 0.585362 0.621978 Cl\n0.234357 0.414638 0.378022 Cl\n0.766036 0.921087 0.119594 Cl\n0.766036 0.078913 0.880406 Cl\n0.766036 0.578913 0.619594 Cl\n0.766036 0.421087 0.380406 Cl\n0.614236 0.500000 0.000000 O\n0.614236 0.000000 0.500000 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.5522855513813243,
"density_atomic": 0.04307343935426829,
"volume": 835.7818771774638,
"volume_molar": 13.981100302832552,
"formula_full": "Fe2 H4 C8 N8 Cl12 O2",
"formula_reduced": "FeH2C4N4Cl6O",
"formula_anonymous": "ABC2D4E4F6",
"energy": -180.85706735,
"energy_per_atom": -5.023807426388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.71506735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0031492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.875000Z",
"spacegroup": 32
},
{
"id": "mp-771007",
"created_at": "2022-09-04T14:46:12.302124Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.211352 6.518289 5.103232\n0.077902 -6.576822 5.177760\n8.670011 0.090341 0.295290\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.503046 0.254646 0.087179 Na\n0.003218 0.754715 0.087177 Na\n0.625785 0.122221 0.743602 Na\n0.125779 0.622235 0.743592 Na\n0.132471 0.103591 0.281940 Li\n0.632714 0.603511 0.282124 Li\n0.365132 0.883924 0.275446 Li\n0.864978 0.383844 0.275568 Li\n0.863612 0.893292 0.719715 Li\n0.363505 0.393461 0.719532 Li\n0.507015 0.723639 0.905099 Li\n0.006999 0.223630 0.905024 Li\n0.270345 0.521834 0.339896 Fe\n0.729369 0.490108 0.655817 Fe\n0.770199 0.022039 0.340061 Fe\n0.229844 0.990021 0.655496 Fe\n0.483824 0.241617 0.416856 P\n0.983843 0.741543 0.416865 P\n0.522748 0.772262 0.582434 P\n0.022716 0.272279 0.582421 P\n0.727481 0.968556 0.040735 C\n0.227541 0.468447 0.040672 C\n0.264713 0.016050 0.957350 C\n0.764773 0.516151 0.957408 C\n0.273285 0.019896 0.106800 O\n0.773473 0.520032 0.106825 O\n0.849429 0.091974 0.069384 O\n0.349371 0.591968 0.069340 O\n0.630514 0.889797 0.156095 O\n0.130748 0.389509 0.156072 O\n0.444317 0.382388 0.315994 O\n0.944130 0.882196 0.316000 O\n0.636917 0.200050 0.328478 O\n0.136894 0.699993 0.328422 O\n0.332632 0.087354 0.425089 O\n0.832657 0.587184 0.425198 O\n0.471272 0.715304 0.419948 O\n0.971093 0.215304 0.419945 O\n0.524154 0.297568 0.581609 O\n0.024226 0.797542 0.581564 O\n0.685368 0.912275 0.565794 O\n0.185273 0.412353 0.565684 O\n0.384769 0.832910 0.675595 O\n0.884733 0.332879 0.675691 O\n0.551409 0.627354 0.687364 O\n0.051519 0.127395 0.687264 O\n0.365999 0.125243 0.866720 O\n0.865907 0.625335 0.866671 O\n0.153723 0.904099 0.894497 O\n0.653738 0.404119 0.894645 O\n0.700395 0.922195 0.900679 O\n0.200410 0.422168 0.900623 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8221118647551444,
"density_atomic": 0.08919647220029912,
"volume": 582.9826978272087,
"volume_molar": 6.751545897999994,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.79372268,
"energy_per_atom": -7.149879282307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.53372268,
"band_gap": 3.835,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.296000Z",
"spacegroup": 1
},
{
"id": "mp-1227794",
"created_at": "2022-09-04T14:46:10.459454Z",
"structure_string": "Ba1 Sr1 Ca2 Tl1 Cu3 O9\n1.0\n3.827634 0.000000 0.000000\n0.000000 3.845021 -0.004628\n0.000000 -0.019439 15.791118\nBa Sr Ca Tl Cu O\n1 1 2 1 3 9\ndirect\n0.500000 0.512680 0.836291 Ba\n0.500000 0.512105 0.168809 Sr\n0.500000 0.501885 0.603447 Ca\n0.500000 0.501702 0.391900 Ca\n0.000000 0.079109 0.006244 Tl\n0.000000 0.004732 0.705843 Cu\n0.000000 0.004621 0.284081 Cu\n0.000000 0.000495 0.498824 Cu\n0.000000 0.007244 0.873089 O\n0.000000 0.000666 0.140640 O\n0.000000 0.504370 0.696404 O\n0.500000 0.004144 0.695753 O\n0.000000 0.504316 0.296524 O\n0.500000 0.002951 0.297400 O\n0.500000 0.442076 0.010373 O\n0.000000 0.500384 0.497174 O\n0.500000 0.000521 0.497204 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Sr-Tl",
"density": 6.0313060499690465,
"density_atomic": 0.07314886068843932,
"volume": 232.40279944218918,
"volume_molar": 8.23271983093478,
"formula_full": "Ba1 Sr1 Ca2 Tl1 Cu3 O9",
"formula_reduced": "BaSrCa2Tl(CuO3)3",
"formula_anonymous": "ABCD2E3F9",
"energy": -101.61224067,
"energy_per_atom": -5.977190627647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.42924067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.411000Z",
"spacegroup": 6
},
{
"id": "mp-24279",
"created_at": "2022-09-04T14:46:16.167439Z",
"structure_string": "Al1 H36 C12 S6 I3 O6\n1.0\n8.900292 -5.462100 0.000000\n8.900292 5.462100 0.000000\n5.548207 0.000000 8.846872\nAl H C S I O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.030551 0.666214 0.828485 H\n0.828485 0.030551 0.666214 H\n0.666214 0.828485 0.030551 H\n0.969449 0.333786 0.171515 H\n0.171515 0.969449 0.333786 H\n0.333786 0.171515 0.969449 H\n0.225759 0.555294 0.768672 H\n0.768672 0.225759 0.555294 H\n0.555294 0.768672 0.225759 H\n0.774241 0.444706 0.231328 H\n0.231328 0.774241 0.444706 H\n0.444706 0.231328 0.774241 H\n0.126677 0.529104 0.968905 H\n0.968905 0.126677 0.529104 H\n0.529104 0.968905 0.126677 H\n0.002109 0.656927 0.452969 H\n0.873323 0.470896 0.031095 H\n0.470896 0.031095 0.873323 H\n0.343073 0.547031 0.997891 H\n0.997891 0.343073 0.547031 H\n0.547031 0.997891 0.343073 H\n0.656927 0.452969 0.002109 H\n0.296960 0.115158 0.576895 H\n0.115158 0.576895 0.296960 H\n0.576895 0.296960 0.115158 H\n0.703040 0.884842 0.423105 H\n0.884842 0.423105 0.703040 H\n0.423105 0.703040 0.884842 H\n0.422240 0.202147 0.556292 H\n0.202147 0.556292 0.422240 H\n0.556292 0.422240 0.202147 H\n0.577760 0.797853 0.443708 H\n0.797853 0.443708 0.577760 H\n0.443708 0.577760 0.797853 H\n0.452969 0.002109 0.656927 H\n0.031095 0.873323 0.470896 H\n0.370035 0.632028 0.886859 C\n0.886859 0.370035 0.632028 C\n0.632028 0.886859 0.370035 C\n0.629965 0.367972 0.113141 C\n0.389774 0.145716 0.861933 C\n0.145716 0.861933 0.389774 C\n0.861933 0.389774 0.145716 C\n0.610226 0.854284 0.138067 C\n0.367972 0.113141 0.629965 C\n0.138067 0.610226 0.854284 C\n0.113141 0.629965 0.367972 C\n0.854284 0.138067 0.610226 C\n0.248037 0.159867 0.800931 S\n0.751963 0.840133 0.199069 S\n0.800931 0.248037 0.159867 S\n0.159867 0.800931 0.248037 S\n0.840133 0.199069 0.751963 S\n0.199069 0.751963 0.840133 S\n0.248789 0.248789 0.248789 I\n0.500000 0.500000 0.500000 I\n0.751211 0.751211 0.751211 I\n0.087419 0.800720 0.982880 O\n0.982880 0.087419 0.800720 O\n0.199280 0.017120 0.912581 O\n0.912581 0.199280 0.017120 O\n0.017120 0.912581 0.199280 O\n0.800720 0.982880 0.087419 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"S",
"I",
"O"
],
"chemical_system": "Al-C-H-I-O-S",
"density": 1.6920577854949734,
"density_atomic": 0.07440400828468742,
"volume": 860.168712351098,
"volume_molar": 8.093839161134786,
"formula_full": "Al1 H36 C12 S6 I3 O6",
"formula_reduced": "AlH36C12S6(IO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -324.07835506000004,
"energy_per_atom": -5.0637242978125006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.81935506,
"band_gap": 3.3691,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.821000Z",
"spacegroup": 148
},
{
"id": "mp-600202",
"created_at": "2022-09-04T14:47:45.283877Z",
"structure_string": "Mn4 H40 C4 N4 Cl12 O8\n1.0\n9.136173 0.000000 0.000000\n0.000000 7.950292 0.000000\n0.000000 0.396000 11.587212\nMn H C N Cl O\n4 40 4 4 12 8\ndirect\n0.497879 0.962739 0.750562 Mn\n0.997879 0.037261 0.749438 Mn\n0.002121 0.962739 0.250562 Mn\n0.502121 0.037261 0.249438 Mn\n0.525795 0.834433 0.052256 H\n0.174568 0.185504 0.377882 H\n0.915005 0.379618 0.352772 H\n0.012000 0.810968 0.945526 H\n0.512000 0.189032 0.554474 H\n0.677574 0.443989 0.433082 H\n0.720034 0.635576 0.914260 H\n0.791152 0.354141 0.250290 H\n0.279966 0.364424 0.085740 H\n0.584995 0.379618 0.852772 H\n0.674568 0.814496 0.122118 H\n0.827428 0.166658 0.103048 H\n0.172572 0.833342 0.896952 H\n0.825432 0.814496 0.622118 H\n0.392390 0.470211 0.253009 H\n0.220034 0.364424 0.585740 H\n0.084995 0.620382 0.647228 H\n0.208848 0.645859 0.749710 H\n0.672572 0.166658 0.603048 H\n0.144280 0.416482 0.189270 H\n0.708848 0.354141 0.750290 H\n0.855720 0.583518 0.810730 H\n0.322426 0.556011 0.566918 H\n0.415005 0.620382 0.147228 H\n0.177574 0.556011 0.066918 H\n0.644280 0.583518 0.310730 H\n0.779966 0.635576 0.414260 H\n0.025795 0.165567 0.447744 H\n0.607610 0.529789 0.746991 H\n0.974205 0.834433 0.552256 H\n0.291152 0.645859 0.249710 H\n0.988000 0.189032 0.054474 H\n0.474205 0.165567 0.947744 H\n0.327428 0.833342 0.396952 H\n0.355720 0.416482 0.689270 H\n0.892390 0.529789 0.246991 H\n0.325432 0.185504 0.877882 H\n0.107610 0.470211 0.753009 H\n0.488000 0.810968 0.445526 H\n0.822426 0.443989 0.933082 H\n0.772849 0.532235 0.870389 C\n0.272849 0.467765 0.629611 C\n0.727151 0.532235 0.370389 C\n0.227151 0.467765 0.129611 C\n0.339044 0.556911 0.198352 N\n0.660956 0.443089 0.801648 N\n0.839044 0.443089 0.301648 N\n0.160956 0.556911 0.698352 N\n0.096146 0.253940 0.884689 Cl\n0.750953 0.012419 0.344459 Cl\n0.249047 0.987581 0.655541 Cl\n0.588734 0.263840 0.106797 Cl\n0.250953 0.987581 0.155541 Cl\n0.403854 0.253940 0.384689 Cl\n0.903854 0.746060 0.115311 Cl\n0.749047 0.012419 0.844459 Cl\n0.088734 0.736160 0.393203 Cl\n0.596146 0.746060 0.615311 Cl\n0.411266 0.736160 0.893203 Cl\n0.911266 0.263840 0.606797 Cl\n0.067367 0.169355 0.369067 O\n0.567367 0.830645 0.130933 O\n0.932633 0.830645 0.630933 O\n0.068839 0.828079 0.873609 O\n0.431161 0.828079 0.373609 O\n0.432633 0.169355 0.869067 O\n0.568839 0.171921 0.626391 O\n0.931161 0.171921 0.126391 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.8103486832269347,
"density_atomic": 0.08554726886693974,
"volume": 841.6399606162627,
"volume_molar": 7.039547655655543,
"formula_full": "Mn4 H40 C4 N4 Cl12 O8",
"formula_reduced": "MnH10CNCl3O2",
"formula_anonymous": "ABCD2E3F10",
"energy": -374.64592728,
"energy_per_atom": -5.203415656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.66592728,
"band_gap": 3.8341,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9938678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.884000Z",
"spacegroup": 14
},
{
"id": "mp-1177395",
"created_at": "2022-09-04T14:47:45.404159Z",
"structure_string": "Li4 Mn3 Co1 Cu2 P6 O24\n1.0\n8.262549 0.009954 -0.262653\n4.089212 -7.999962 -0.109118\n4.299855 -2.652560 -7.273274\nLi Mn Co Cu P O\n4 3 1 2 6 24\ndirect\n0.252048 0.866723 0.647329 Li\n0.734191 0.152989 0.344084 Li\n0.701594 0.793062 0.157016 Li\n0.751677 0.342730 0.760502 Li\n0.064745 0.645445 0.644494 Mn\n0.440893 0.843294 0.860277 Mn\n0.955774 0.343807 0.348043 Mn\n0.544756 0.158016 0.143253 Co\n0.999730 0.016156 0.000061 Cu\n0.500347 0.489776 0.505215 Cu\n0.254845 0.250562 0.554160 P\n0.227394 0.951972 0.246617 P\n0.274861 0.541681 0.931522 P\n0.743614 0.460828 0.049376 P\n0.779617 0.033459 0.751359 P\n0.733863 0.754590 0.459106 P\n0.045806 0.100163 0.302537 O\n0.089827 0.499351 0.096736 O\n0.061872 0.326057 0.520799 O\n0.224739 0.080349 0.740547 O\n0.435101 0.191126 0.395469 O\n0.285965 0.394228 0.578628 O\n0.217550 0.931126 0.085807 O\n0.239634 0.766886 0.409227 O\n0.565068 0.612703 0.020392 O\n0.279292 0.584724 0.732320 O\n0.756286 0.277173 0.059040 O\n0.602164 0.974051 0.812239 O\n0.423665 0.984384 0.185930 O\n0.257934 0.729285 0.918314 O\n0.729666 0.424581 0.249533 O\n0.462788 0.394438 0.944176 O\n0.752429 0.224314 0.600821 O\n0.778949 0.058673 0.917544 O\n0.709869 0.609875 0.425752 O\n0.539420 0.827727 0.598493 O\n0.778761 0.909828 0.263511 O\n0.897150 0.675013 0.533346 O\n0.933935 0.505455 0.891892 O\n0.972183 0.896403 0.691534 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-Mn-O-P",
"density": 3.3332937360436894,
"density_atomic": 0.0846600478262831,
"volume": 472.4778809725857,
"volume_molar": 7.113320763008592,
"formula_full": "Li4 Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Li4Mn3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -294.19132202,
"energy_per_atom": -7.354783050499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.06132202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.852309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.660000Z",
"spacegroup": 1
},
{
"id": "mp-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.722329672016196,
"density_atomic": 0.08635893530497013,
"volume": 301.06901976249407,
"volume_molar": 6.9733846749421575,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.77375702,
"energy_per_atom": -7.298990654615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.81975702,
"band_gap": 3.5916,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.563000Z",
"spacegroup": 2
},
{
"id": "mp-1227719",
"created_at": "2022-09-04T14:46:16.048486Z",
"structure_string": "Ca8 Al6 Cr2 Si2 B2 O28\n1.0\n-0.008612 -0.044930 5.058387\n7.731755 7.759404 -0.082144\n-7.648752 7.675475 -0.055174\nCa Al Cr Si B O\n8 6 2 2 2 28\ndirect\n0.499838 0.237468 0.907579 Ca\n0.499968 0.737446 0.407594 Ca\n0.493089 0.421117 0.262281 Ca\n0.493058 0.921090 0.762323 Ca\n0.516559 0.736146 0.084488 Ca\n0.516514 0.236111 0.584486 Ca\n0.476591 0.596729 0.760467 Ca\n0.476649 0.096686 0.260446 Ca\n0.998893 0.502525 0.008695 Al\n0.998831 0.002530 0.508746 Al\n0.997724 0.507133 0.491225 Al\n0.997614 0.007087 0.991317 Al\n0.958798 0.751694 0.893481 Al\n0.958840 0.251703 0.393483 Al\n0.038309 0.887298 0.249093 Cr\n0.038407 0.387377 0.748924 Cr\n0.945348 0.251053 0.104957 Si\n0.945370 0.751029 0.604962 Si\n0.056464 0.603935 0.249664 B\n0.056367 0.103936 0.749712 B\n0.180983 0.736499 0.241526 O\n0.180738 0.236499 0.741616 O\n0.815174 0.253029 0.243254 O\n0.815203 0.753017 0.743251 O\n0.806176 0.367741 0.034244 O\n0.806186 0.867711 0.534261 O\n0.195639 0.554093 0.365123 O\n0.195535 0.054041 0.865211 O\n0.796458 0.621411 0.956799 O\n0.796424 0.121409 0.456773 O\n0.197218 0.472806 0.624594 O\n0.196874 0.972647 0.124656 O\n0.204856 0.459759 0.881776 O\n0.204893 0.959843 0.381825 O\n0.801517 0.877145 0.961568 O\n0.801562 0.377152 0.461594 O\n0.185978 0.542286 0.141618 O\n0.185937 0.042278 0.641655 O\n0.798925 0.130704 0.039834 O\n0.798943 0.630688 0.539824 O\n0.264197 0.249792 0.103832 O\n0.264216 0.749802 0.603833 O\n0.774900 0.601925 0.252128 O\n0.774884 0.101931 0.752120 O\n0.299850 0.750913 0.891209 O\n0.299852 0.250910 0.391210 O\n0.696815 0.387009 0.750408 O\n0.696836 0.886869 0.250334 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Cr",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Ca-Cr-O-Si",
"density": 3.076495009411295,
"density_atomic": 0.07995278378781377,
"volume": 600.3543307183264,
"volume_molar": 7.532121428044487,
"formula_full": "Ca8 Al6 Cr2 Si2 B2 O28",
"formula_reduced": "Ca4Al3CrSiBO14",
"formula_anonymous": "ABCD3E4F14",
"energy": -375.35917199,
"energy_per_atom": -7.8199827497916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.12517199,
"band_gap": 2.5198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0040588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.356000Z",
"spacegroup": 1
},
{
"id": "mp-1235210",
"created_at": "2022-09-04T14:47:46.613682Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.116006 -0.068713 -0.278112\n-3.117470 5.261640 0.278686\n-0.671824 0.389608 15.199557\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.329289 0.670594 0.363384 Ba\n0.351705 0.648396 0.783007 Ba\n0.670711 0.329406 0.636616 Ba\n0.716491 0.283562 0.901247 Ba\n0.283509 0.716438 0.098753 Ba\n0.648295 0.351604 0.216993 Ba\n0.500000 0.500000 0.000000 Li\n0.029071 0.971090 0.818924 Nb\n0.970929 0.028910 0.181076 Nb\n0.000000 0.000000 0.000000 Ir\n0.655377 0.344755 0.424192 Cl\n0.344623 0.655245 0.575808 Cl\n0.205288 0.298377 0.908671 O\n0.347949 0.125722 0.760631 O\n0.125685 0.347848 0.239355 O\n0.874315 0.652152 0.760645 O\n0.862177 0.137793 0.755214 O\n0.794712 0.701623 0.091329 O\n0.137823 0.862207 0.244786 O\n0.298464 0.205314 0.091347 O\n0.838455 0.161595 0.069357 O\n0.701536 0.794686 0.908653 O\n0.652051 0.874278 0.239369 O\n0.161545 0.838405 0.930643 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.043688577340076,
"density_atomic": 0.04952817167123546,
"volume": 484.5727025683549,
"volume_molar": 12.159020930501029,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.82617271,
"energy_per_atom": -7.24275719625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.35417271,
"band_gap": 1.6881999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.741000Z",
"spacegroup": 12
},
{
"id": "mp-1223575",
"created_at": "2022-09-04T14:47:47.027433Z",
"structure_string": "K1 Na1 Ca1 Si8 Ni5 O24\n1.0\n-0.032517 0.000215 5.296263\n-9.770802 -0.002229 2.671857\n4.883235 -9.022561 -1.336305\nK Na Ca Si Ni O\n1 1 1 8 5 24\ndirect\n0.961707 0.519598 0.002512 K\n0.500106 0.725384 0.451625 Na\n0.499949 0.275381 0.551559 Ca\n0.697636 0.188787 0.830144 Si\n0.696311 0.359942 0.170401 Si\n0.303474 0.811107 0.170678 Si\n0.302193 0.641661 0.829794 Si\n0.192403 0.112890 0.659104 Si\n0.192441 0.456315 0.341324 Si\n0.807582 0.886089 0.342246 Si\n0.807453 0.546444 0.658089 Si\n0.000224 0.820742 0.641180 Ni\n0.999946 0.176916 0.353368 Ni\n0.500051 0.914620 0.829004 Ni\n0.500200 0.084453 0.168651 Ni\n0.999831 0.999859 0.999188 Ni\n0.892554 0.213140 0.734708 O\n0.898057 0.473758 0.261494 O\n0.100884 0.788131 0.261027 O\n0.106327 0.522478 0.735283 O\n0.400235 0.225112 0.766642 O\n0.397086 0.453559 0.229328 O\n0.603354 0.776296 0.229230 O\n0.600330 0.542308 0.766987 O\n0.205475 0.115937 0.506025 O\n0.202995 0.605044 0.498503 O\n0.796608 0.893037 0.498517 O\n0.794110 0.389845 0.506091 O\n0.700124 0.331079 0.999590 O\n0.302895 0.668536 0.999630 O\n0.786092 0.021235 0.824391 O\n0.785899 0.196612 0.175479 O\n0.214024 0.979260 0.175740 O\n0.213587 0.803323 0.824124 O\n0.276819 0.950247 0.668195 O\n0.280221 0.284841 0.338638 O\n0.719560 0.054211 0.338850 O\n0.722715 0.718185 0.667714 O\n0.306452 0.091249 0.997556 O\n0.694090 0.905489 0.997386 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Si",
"Ni",
"O"
],
"chemical_system": "Ca-K-Na-Ni-O-Si",
"density": 3.577340369779202,
"density_atomic": 0.08580380365265933,
"volume": 466.17979969656363,
"volume_molar": 7.018500933103279,
"formula_full": "K1 Na1 Ca1 Si8 Ni5 O24",
"formula_reduced": "KNaCaSi8Ni5O24",
"formula_anonymous": "ABCD5E8F24",
"energy": -300.50461708,
"energy_per_atom": -7.512615427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.31161708,
"band_gap": 0.4603000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.643000Z",
"spacegroup": 1
},
{
"id": "mp-605166",
"created_at": "2022-09-04T14:46:16.163416Z",
"structure_string": "K4 Dy4 H8 C8 S4 O36\n1.0\n8.651539 0.000000 0.000000\n0.000000 6.597088 0.000000\n0.000000 5.586695 13.792716\nK Dy H C S O\n4 4 8 8 4 36\ndirect\n0.655078 0.036745 0.695808 K\n0.844922 0.036745 0.195808 K\n0.155078 0.963255 0.804192 K\n0.344922 0.963255 0.304192 K\n0.738645 0.334578 0.411146 Dy\n0.238645 0.665422 0.088854 Dy\n0.761355 0.334578 0.911146 Dy\n0.261355 0.665422 0.588854 Dy\n0.544691 0.034826 0.073324 H\n0.044691 0.965174 0.426676 H\n0.468894 0.733250 0.921895 H\n0.455309 0.965174 0.926676 H\n0.968894 0.266750 0.578105 H\n0.955309 0.034826 0.573324 H\n0.531106 0.266750 0.078105 H\n0.031106 0.733250 0.421895 H\n0.970769 0.631579 0.732119 C\n0.029231 0.368421 0.267881 C\n0.966182 0.412099 0.719785 C\n0.033818 0.587901 0.280215 C\n0.466182 0.587901 0.780215 C\n0.529231 0.631579 0.232119 C\n0.533818 0.412099 0.219785 C\n0.470769 0.368421 0.767881 C\n0.162926 0.256563 0.977714 S\n0.662926 0.743437 0.522286 S\n0.337074 0.256563 0.477714 S\n0.837074 0.743437 0.022286 S\n0.770671 0.955343 0.955676 O\n0.443445 0.778791 0.173154 O\n0.767063 0.563473 0.998275 O\n0.732937 0.563473 0.498275 O\n0.892721 0.649387 0.800559 O\n0.056555 0.778791 0.673154 O\n0.444268 0.391939 0.155438 O\n0.906315 0.179852 0.549543 O\n0.943445 0.221209 0.326846 O\n0.107279 0.350613 0.199441 O\n0.695290 0.709776 0.623994 O\n0.123300 0.732471 0.225111 O\n0.392721 0.350613 0.699441 O\n0.991282 0.252515 0.993881 O\n0.593685 0.179852 0.049543 O\n0.376700 0.732471 0.725111 O\n0.623300 0.267529 0.274889 O\n0.804710 0.709776 0.123994 O\n0.093685 0.820148 0.450457 O\n0.304710 0.290224 0.376006 O\n0.944268 0.608061 0.344562 O\n0.607279 0.649387 0.300559 O\n0.267063 0.436527 0.501725 O\n0.729329 0.955343 0.455676 O\n0.055732 0.391939 0.655438 O\n0.555732 0.608061 0.844562 O\n0.232937 0.436527 0.001725 O\n0.270671 0.044657 0.544324 O\n0.876700 0.267529 0.774889 O\n0.508718 0.252515 0.493881 O\n0.008718 0.747485 0.006119 O\n0.229329 0.044657 0.044324 O\n0.195290 0.290224 0.876006 O\n0.406315 0.820148 0.950457 O\n0.556555 0.221209 0.826846 O\n0.491282 0.747485 0.506119 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Dy",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Dy-H-K-O-S",
"density": 3.4061769980943186,
"density_atomic": 0.08129887443525846,
"volume": 787.218770795723,
"volume_molar": 7.407409760384408,
"formula_full": "K4 Dy4 H8 C8 S4 O36",
"formula_reduced": "KDyH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -455.89033058,
"energy_per_atom": -7.1232864153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.15833058,
"band_gap": 3.0287,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.793000Z",
"spacegroup": 14
}
]
}