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=volume_molar&page=10189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=10187",
"results": [
{
"id": "mp-1101912",
"created_at": "2022-09-04T14:48:21.349123Z",
"structure_string": "Ba4 Si4 Pt4\n1.0\n6.716685 0.000000 0.000000\n0.000000 6.716685 0.000000\n0.000000 0.000000 6.716685\nBa Si Pt\n4 4 4\ndirect\n0.881907 0.881907 0.881907 Ba\n0.618093 0.118093 0.381907 Ba\n0.118093 0.381907 0.618093 Ba\n0.381907 0.618093 0.118093 Ba\n0.594802 0.594802 0.594802 Si\n0.905198 0.405198 0.094802 Si\n0.405198 0.094802 0.905198 Si\n0.094802 0.905198 0.405198 Si\n0.156056 0.156056 0.156056 Pt\n0.343944 0.843944 0.656056 Pt\n0.843944 0.656056 0.343944 Pt\n0.656056 0.343944 0.843944 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Pt"
],
"chemical_system": "Ba-Pt-Si",
"density": 7.902148700368788,
"density_atomic": 0.0396019255081677,
"volume": 303.01556921834674,
"volume_molar": 15.206686752536726,
"formula_full": "Ba4 Si4 Pt4",
"formula_reduced": "BaSiPt",
"formula_anonymous": "ABC",
"energy": -64.76366748999999,
"energy_per_atom": -5.396972290833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.04766749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.610000Z",
"spacegroup": 198
},
{
"id": "mp-1205462",
"created_at": "2022-09-04T14:45:08.478560Z",
"structure_string": "Ti6 O14\n1.0\n0.000000 -3.736914 0.000000\n-14.046631 1.868457 1.299117\n-0.714678 0.000000 -9.555125\nTi O\n6 14\ndirect\n0.225957 0.451915 0.226202 Ti\n0.774043 0.548085 0.773798 Ti\n0.207895 0.415789 0.542128 Ti\n0.792105 0.584211 0.457872 Ti\n0.191226 0.382452 0.873415 Ti\n0.808774 0.617548 0.126585 Ti\n0.191535 0.383069 0.065387 O\n0.808465 0.616931 0.934613 O\n0.181895 0.363789 0.369112 O\n0.818105 0.636211 0.630888 O\n0.156730 0.313461 0.662688 O\n0.843270 0.686539 0.337312 O\n0.131003 0.262007 0.787700 O\n0.868997 0.737993 0.212300 O\n0.291815 0.583630 0.140579 O\n0.708185 0.416370 0.859421 O\n0.272489 0.544978 0.439225 O\n0.727511 0.455022 0.560775 O\n0.253513 0.507026 0.753169 O\n0.746487 0.492974 0.246831 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 1.6808113032096594,
"density_atomic": 0.03960175660425163,
"volume": 505.02810266383,
"volume_molar": 15.206751609986577,
"formula_full": "Ti6 O14",
"formula_reduced": "Ti3O7",
"formula_anonymous": "A3B7",
"energy": -170.46997700999998,
"energy_per_atom": -8.5234988505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.21597701,
"band_gap": 2.3862,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.533000Z",
"spacegroup": 12
},
{
"id": "mp-560649",
"created_at": "2022-09-04T14:41:54.622740Z",
"structure_string": "K4 La4 P8 S24\n1.0\n7.661841 0.000000 0.000000\n0.000000 11.487067 0.000000\n0.000000 4.104759 11.476525\nK La P S\n4 4 8 24\ndirect\n0.094207 0.374609 0.869493 K\n0.594207 0.125391 0.130507 K\n0.905793 0.625391 0.130507 K\n0.405793 0.874609 0.869493 K\n0.607108 0.597172 0.648420 La\n0.892892 0.097172 0.648420 La\n0.107108 0.902828 0.351580 La\n0.392892 0.402828 0.351580 La\n0.399846 0.253712 0.670692 P\n0.100154 0.753712 0.670692 P\n0.881788 0.766749 0.788851 P\n0.899846 0.246288 0.329308 P\n0.118212 0.233251 0.211149 P\n0.381788 0.733251 0.211149 P\n0.600154 0.746288 0.329308 P\n0.618212 0.266749 0.788851 P\n0.195014 0.638438 0.325445 S\n0.713526 0.355178 0.226805 S\n0.286474 0.644822 0.773195 S\n0.525902 0.366755 0.883334 S\n0.517361 0.183954 0.554699 S\n0.017361 0.316046 0.445301 S\n0.203810 0.408392 0.131550 S\n0.786474 0.855178 0.226805 S\n0.818087 0.068940 0.411414 S\n0.681913 0.568940 0.411414 S\n0.974098 0.866755 0.883334 S\n0.982639 0.683954 0.554699 S\n0.304986 0.138438 0.325445 S\n0.213526 0.144822 0.773195 S\n0.695014 0.861562 0.674555 S\n0.482639 0.816046 0.445301 S\n0.181913 0.931060 0.588586 S\n0.796190 0.591608 0.868450 S\n0.804986 0.361562 0.674555 S\n0.703810 0.091608 0.868450 S\n0.025902 0.133245 0.116666 S\n0.296190 0.908392 0.131550 S\n0.474098 0.633245 0.116666 S\n0.318087 0.431060 0.588586 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"S"
],
"chemical_system": "K-La-P-S",
"density": 2.8430409193409987,
"density_atomic": 0.03960110414210866,
"volume": 1010.0728468696201,
"volume_molar": 15.207002154256942,
"formula_full": "K4 La4 P8 S24",
"formula_reduced": "KLa(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -219.53535153,
"energy_per_atom": -5.48838378825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.46335153,
"band_gap": 2.6742000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.783000Z",
"spacegroup": 14
},
{
"id": "mp-1225735",
"created_at": "2022-09-04T14:47:31.737623Z",
"structure_string": "Cu1 Ge2 P3\n1.0\n3.637870 0.000000 0.000000\n0.000000 4.082061 0.000000\n0.000000 0.000000 10.202788\nCu Ge P\n1 2 3\ndirect\n0.000000 0.000000 0.968042 Cu\n0.500000 0.500000 0.762910 Ge\n0.000000 0.000000 0.485410 Ge\n0.500000 0.000000 0.638669 P\n0.000000 0.500000 0.361263 P\n0.000000 0.500000 0.908705 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"P"
],
"chemical_system": "Cu-Ge-P",
"density": 3.3070970637305996,
"density_atomic": 0.03960096071581735,
"volume": 151.5114757709272,
"volume_molar": 15.207057230797554,
"formula_full": "Cu1 Ge2 P3",
"formula_reduced": "CuGe2P3",
"formula_anonymous": "AB2C3",
"energy": -28.04773887,
"energy_per_atom": -4.674623145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.04773887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.832000Z",
"spacegroup": 25
},
{
"id": "mp-1183781",
"created_at": "2022-09-04T14:41:09.259013Z",
"structure_string": "Dy1 Mg2 Sc1\n1.0\n0.000000 3.696401 3.696401\n3.696401 0.000000 3.696401\n3.696401 3.696401 0.000000\nDy Mg Sc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"Sc"
],
"chemical_system": "Dy-Mg-Sc",
"density": 4.209530231082711,
"density_atomic": 0.03959977865982562,
"volume": 101.01066559894792,
"volume_molar": 15.207511162453853,
"formula_full": "Dy1 Mg2 Sc1",
"formula_reduced": "DyMg2Sc",
"formula_anonymous": "ABC2",
"energy": -14.35416855,
"energy_per_atom": -3.5885421375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.35416855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0177203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.231000Z",
"spacegroup": 225
},
{
"id": "mp-754047",
"created_at": "2022-09-04T14:40:57.615675Z",
"structure_string": "Rb6 Sb2 O6\n1.0\n5.592891 4.069104 0.000000\n-5.592891 4.069104 0.000000\n0.000000 0.974499 7.767343\nRb Sb O\n6 2 6\ndirect\n0.677342 0.677342 0.346644 Rb\n0.806337 0.193663 0.500000 Rb\n0.193663 0.806337 0.500000 Rb\n0.221454 0.778546 0.000000 Rb\n0.778546 0.221454 0.000000 Rb\n0.322658 0.322658 0.653356 Rb\n0.737861 0.737861 0.828367 Sb\n0.262139 0.262139 0.171633 Sb\n0.021566 0.021566 0.245127 O\n0.524965 0.797967 0.699249 O\n0.797967 0.524965 0.699249 O\n0.202033 0.475035 0.300751 O\n0.475035 0.202033 0.300751 O\n0.978434 0.978434 0.754873 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.003278302872988,
"density_atomic": 0.039599564613002326,
"volume": 353.5392405653664,
"volume_molar": 15.207593363343848,
"formula_full": "Rb6 Sb2 O6",
"formula_reduced": "Rb3SbO3",
"formula_anonymous": "AB3C3",
"energy": -68.39866838,
"energy_per_atom": -4.88561917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.27666838,
"band_gap": 2.3795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.658000Z",
"spacegroup": 12
},
{
"id": "mp-1064244",
"created_at": "2022-09-04T14:42:57.492604Z",
"structure_string": "Sc4\n1.0\n5.422676 0.000000 0.000000\n0.000000 5.422676 0.000000\n0.000000 0.000000 3.435206\nSc\n4\ndirect\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.532664 Sc\n0.000000 0.500000 0.467336 Sc\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Sc"
],
"chemical_system": "Sc",
"density": 2.956077409580834,
"density_atomic": 0.039598605549596946,
"volume": 101.01365804384275,
"volume_molar": 15.207961685563184,
"formula_full": "Sc4",
"formula_reduced": "Sc",
"formula_anonymous": "A",
"energy": -24.87992786,
"energy_per_atom": -6.219981965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.87992786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0881651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.099000Z",
"spacegroup": 129
},
{
"id": "mp-1173540",
"created_at": "2022-09-04T14:41:52.518918Z",
"structure_string": "Sm31 Cu3 Se48\n1.0\n7.649707 0.000000 0.000000\n-2.457728 7.248518 0.000000\n-0.071305 -0.091658 37.345896\nSm Cu Se\n31 3 48\ndirect\n0.820756 0.194653 0.978462 Sm\n0.428196 0.056349 0.894585 Sm\n0.323058 0.690619 0.812077 Sm\n0.442119 0.575618 0.938740 Sm\n0.928865 0.557519 0.728148 Sm\n0.823390 0.191496 0.646241 Sm\n0.999646 0.250301 0.874816 Sm\n0.940350 0.074643 0.771941 Sm\n0.808506 0.677313 0.855834 Sm\n0.425982 0.053417 0.563564 Sm\n0.307674 0.686925 0.477080 Sm\n0.499747 0.749843 0.708618 Sm\n0.440056 0.574124 0.605468 Sm\n0.308427 0.177017 0.689431 Sm\n0.815639 0.198090 0.315036 Sm\n0.993305 0.247780 0.543560 Sm\n0.940476 0.058370 0.435221 Sm\n0.810785 0.684226 0.522017 Sm\n0.438562 0.055725 0.226684 Sm\n0.497822 0.747961 0.376428 Sm\n0.431716 0.554154 0.269904 Sm\n0.314615 0.190134 0.354130 Sm\n0.515084 0.258958 0.456285 Sm\n0.949926 0.568166 0.063374 Sm\n0.007683 0.263426 0.205448 Sm\n0.941440 0.064164 0.103752 Sm\n0.809468 0.690658 0.184986 Sm\n0.996293 0.740313 0.293887 Sm\n0.497298 0.748627 0.042132 Sm\n0.299728 0.172964 0.019750 Sm\n0.498950 0.248608 0.125619 Sm\n0.999040 0.746897 0.961238 Cu\n0.499676 0.250535 0.794964 Cu\n0.002662 0.749111 0.627591 Cu\n0.769393 0.891576 0.917629 Se\n0.268207 0.391108 0.751113 Se\n0.425209 0.413696 0.852088 Se\n0.128289 0.985486 0.834754 Se\n0.446643 0.935546 0.975468 Se\n0.187416 0.197852 0.939945 Se\n0.769033 0.891298 0.585075 Se\n0.168883 0.672062 0.895227 Se\n0.925398 0.913527 0.685825 Se\n0.628277 0.485803 0.668430 Se\n0.945714 0.437625 0.809074 Se\n0.688675 0.697384 0.773741 Se\n0.256017 0.394789 0.417549 Se\n0.639247 0.021767 0.831616 Se\n0.736055 0.380332 0.914976 Se\n0.668328 0.172235 0.728847 Se\n0.422147 0.428873 0.524080 Se\n0.141555 0.997632 0.500515 Se\n0.446352 0.937063 0.642817 Se\n0.187968 0.197136 0.608228 Se\n0.748079 0.888895 0.250406 Se\n0.139763 0.522960 0.665245 Se\n0.160744 0.674533 0.563257 Se\n0.930177 0.936241 0.357202 Se\n0.236503 0.880371 0.748645 Se\n0.749981 0.390739 0.250013 Se\n0.641156 0.500260 0.332222 Se\n0.928006 0.420347 0.478043 Se\n0.674070 0.678075 0.442746 Se\n0.248573 0.390055 0.080765 Se\n0.639705 0.997826 0.501140 Se\n0.733670 0.379258 0.582726 Se\n0.427526 0.422487 0.191999 Se\n0.676357 0.172843 0.390931 Se\n0.145712 0.005324 0.166964 Se\n0.429664 0.926554 0.309113 Se\n0.175137 0.169403 0.273433 Se\n0.156883 0.498939 0.333291 Se\n0.167373 0.678288 0.227751 Se\n0.252320 0.907836 0.416756 Se\n0.920133 0.912393 0.018794 Se\n0.625784 0.485976 0.001667 Se\n0.922416 0.426878 0.140357 Se\n0.686083 0.680394 0.105991 Se\n0.657682 0.001869 0.166298 Se\n0.681203 0.176434 0.058767 Se\n0.138167 0.526973 0.997277 Se\n0.251389 0.906358 0.082530 Se\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Sm",
"density": 6.929793960321645,
"density_atomic": 0.03959833688770748,
"volume": 2070.7940394702605,
"volume_molar": 15.208064866657201,
"formula_full": "Sm31 Cu3 Se48",
"formula_reduced": "Sm31(CuSe16)3",
"formula_anonymous": "A3B31C48",
"energy": -489.9693581199999,
"energy_per_atom": -5.975236074634146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.31335812,
"band_gap": 0.7063000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0343556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.399000Z",
"spacegroup": 1
},
{
"id": "mp-1218088",
"created_at": "2022-09-04T14:40:41.198525Z",
"structure_string": "Ta4 Sn6\n1.0\n0.000000 4.968027 8.902646\n2.854907 0.000000 8.902646\n2.854907 4.968027 0.000000\nTa Sn\n4 6\ndirect\n0.377797 0.377797 0.622203 Ta\n0.622203 0.622203 0.377797 Ta\n0.892091 0.892091 0.607909 Ta\n0.607909 0.607909 0.892091 Ta\n0.590145 0.909855 0.590145 Sn\n0.909855 0.590145 0.909855 Sn\n0.080722 0.080722 0.919278 Sn\n0.919278 0.919278 0.080722 Sn\n0.126178 0.126178 0.373822 Sn\n0.373822 0.373822 0.126178 Sn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"Sn"
],
"chemical_system": "Sn-Ta",
"density": 9.44265462538318,
"density_atomic": 0.03959815823444405,
"volume": 252.53699782687374,
"volume_molar": 15.208133480212478,
"formula_full": "Ta4 Sn6",
"formula_reduced": "Ta2Sn3",
"formula_anonymous": "A2B3",
"energy": -67.30233021,
"energy_per_atom": -6.730233020999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.30233021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.751000Z",
"spacegroup": 22
},
{
"id": "mp-568790",
"created_at": "2022-09-04T14:41:46.858678Z",
"structure_string": "Ca56 Ga4 As44\n1.0\n-7.857208 7.857208 10.635620\n7.857208 -7.857208 10.635620\n7.857208 7.857208 -10.635620\nCa Ga As\n56 4 44\ndirect\n0.745522 0.094382 0.603707 Ca\n0.259325 0.108186 0.103707 Ca\n0.312646 0.288221 0.664634 Ca\n0.004478 0.155618 0.896293 Ca\n0.126413 0.601988 0.164634 Ca\n0.660353 0.880844 0.132659 Ca\n0.125000 0.023095 0.398095 Ca\n0.476905 0.375000 0.601905 Ca\n0.211779 0.187354 0.335366 Ca\n0.277694 0.910353 0.279509 Ca\n0.472306 0.339647 0.220491 Ca\n0.405618 0.754478 0.396293 Ca\n0.351988 0.687354 0.975575 Ca\n0.001815 0.722306 0.632659 Ca\n0.038221 0.873587 0.475575 Ca\n0.130844 0.410353 0.632659 Ca\n0.125000 0.523095 0.898095 Ca\n0.160353 0.027694 0.779509 Ca\n0.504478 0.608186 0.848861 Ca\n0.391814 0.240675 0.896293 Ca\n0.990675 0.594382 0.348861 Ca\n0.976905 0.375000 0.101905 Ca\n0.273095 0.875000 0.898095 Ca\n0.623587 0.648012 0.335366 Ca\n0.844382 0.740675 0.848861 Ca\n0.851988 0.876413 0.664634 Ca\n0.490675 0.141814 0.396293 Ca\n0.538221 0.062646 0.164634 Ca\n0.625000 0.226905 0.101905 Ca\n0.437354 0.961779 0.835366 Ca\n0.777694 0.498185 0.367341 Ca\n0.630844 0.998185 0.720491 Ca\n0.937354 0.101988 0.475575 Ca\n0.626413 0.461779 0.524425 Ca\n0.089647 0.369156 0.367341 Ca\n0.619156 0.839647 0.867341 Ca\n0.812646 0.148012 0.024425 Ca\n0.972306 0.751815 0.132659 Ca\n0.501815 0.869156 0.279509 Ca\n0.748185 0.527694 0.867341 Ca\n0.344382 0.495522 0.103707 Ca\n0.759325 0.655618 0.151139 Ca\n0.898012 0.373587 0.835366 Ca\n0.858186 0.254478 0.348861 Ca\n0.891814 0.995522 0.151139 Ca\n0.625000 0.726905 0.601905 Ca\n0.123587 0.788221 0.975575 Ca\n0.245522 0.641814 0.651139 Ca\n0.589647 0.222306 0.720491 Ca\n0.905618 0.509325 0.651139 Ca\n0.358186 0.009325 0.603707 Ca\n0.248185 0.380844 0.220491 Ca\n0.398012 0.562646 0.524425 Ca\n0.711779 0.376413 0.024425 Ca\n0.119156 0.251815 0.779509 Ca\n0.773095 0.875000 0.398095 Ca\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.198361 0.103046 0.645357 As\n0.896954 0.542311 0.095315 As\n0.853046 0.707689 0.404685 As\n0.453120 0.812913 0.632580 As\n0.570539 0.703120 0.140207 As\n0.792311 0.646954 0.595315 As\n0.500000 0.000000 0.500000 As\n0.687087 0.046880 0.367420 As\n0.292311 0.696996 0.145357 As\n0.796880 0.929461 0.859793 As\n0.633692 0.866308 0.500000 As\n0.698361 0.053004 0.095315 As\n0.803004 0.207689 0.854643 As\n0.680332 0.312913 0.359793 As\n0.062913 0.203120 0.132580 As\n0.070539 0.930332 0.867420 As\n0.446996 0.801639 0.904685 As\n0.366308 0.133692 0.500000 As\n0.679461 0.319668 0.632580 As\n0.616308 0.616308 0.732616 As\n0.562913 0.430332 0.859793 As\n0.250000 0.250000 0.000000 As\n0.069668 0.937087 0.140207 As\n0.957689 0.603046 0.904685 As\n0.953120 0.320539 0.640207 As\n0.569668 0.429461 0.132580 As\n0.353046 0.948361 0.145357 As\n0.946996 0.042311 0.645357 As\n0.383692 0.116308 0.000000 As\n0.180332 0.820539 0.367420 As\n0.051639 0.196996 0.404685 As\n0.000000 0.500000 0.500000 As\n0.866308 0.366308 0.232616 As\n0.133692 0.633692 0.767384 As\n0.457689 0.553004 0.354643 As\n0.750000 0.750000 0.000000 As\n0.883692 0.883692 0.267384 As\n0.303004 0.448361 0.595315 As\n0.396954 0.301639 0.354643 As\n0.116308 0.383692 0.000000 As\n0.551639 0.146954 0.854643 As\n0.187087 0.819668 0.640207 As\n0.296880 0.437087 0.867420 As\n0.179461 0.546880 0.359793 As\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"As"
],
"chemical_system": "As-Ca-Ga",
"density": 3.6795832231715333,
"density_atomic": 0.03959807151167739,
"volume": 2626.390529380468,
"volume_molar": 15.208166787173166,
"formula_full": "Ca56 Ga4 As44",
"formula_reduced": "Ca14GaAs11",
"formula_anonymous": "AB11C14",
"energy": -448.8592875,
"energy_per_atom": -4.3159546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.8592875,
"band_gap": 0.3374000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.048532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.291000Z",
"spacegroup": 142
},
{
"id": "mp-1199872",
"created_at": "2022-09-04T14:45:06.927092Z",
"structure_string": "Pr22 Hg90\n1.0\n0.000000 11.224731 11.224731\n11.224731 0.000000 11.224731\n11.224731 11.224731 0.000000\nPr Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Pr\n0.015977 0.329027 0.639019 Pr\n0.015977 0.015977 0.639019 Pr\n0.329027 0.015977 0.639019 Pr\n0.015977 0.639019 0.329027 Pr\n0.329027 0.639019 0.015977 Pr\n0.015977 0.639019 0.015977 Pr\n0.639019 0.015977 0.015977 Pr\n0.639019 0.329027 0.015977 Pr\n0.639019 0.015977 0.329027 Pr\n0.329027 0.015977 0.015977 Pr\n0.015977 0.015977 0.329027 Pr\n0.015977 0.329027 0.015977 Pr\n0.250000 0.250000 0.250000 Pr\n0.405776 0.405776 0.782671 Pr\n0.405776 0.782671 0.405776 Pr\n0.782671 0.405776 0.405776 Pr\n0.405776 0.405776 0.405776 Pr\n0.661616 0.661616 0.015151 Pr\n0.661616 0.015151 0.661616 Pr\n0.015151 0.661616 0.661616 Pr\n0.661616 0.661616 0.661616 Pr\n0.082900 0.082900 0.751301 Hg\n0.082900 0.751301 0.082900 Hg\n0.751301 0.082900 0.082900 Hg\n0.082900 0.082900 0.082900 Hg\n0.914577 0.914577 0.256268 Hg\n0.914577 0.256268 0.914577 Hg\n0.256268 0.914577 0.914577 Hg\n0.914577 0.914577 0.914577 Hg\n0.153617 0.153617 0.846383 Hg\n0.846383 0.153617 0.846383 Hg\n0.153617 0.846383 0.846383 Hg\n0.846383 0.846383 0.153617 Hg\n0.153617 0.846383 0.153617 Hg\n0.846383 0.153617 0.153617 Hg\n0.391761 0.199746 0.016732 Hg\n0.391761 0.391761 0.016732 Hg\n0.199746 0.391761 0.016732 Hg\n0.391761 0.016732 0.199746 Hg\n0.199746 0.016732 0.391761 Hg\n0.391761 0.016732 0.391761 Hg\n0.016732 0.391761 0.391761 Hg\n0.016732 0.199746 0.391761 Hg\n0.016732 0.391761 0.199746 Hg\n0.199746 0.391761 0.391761 Hg\n0.391761 0.391761 0.199746 Hg\n0.391761 0.199746 0.391761 Hg\n0.162481 0.162481 0.512556 Hg\n0.162481 0.512556 0.162481 Hg\n0.512556 0.162481 0.162481 Hg\n0.162481 0.162481 0.162481 Hg\n0.258368 0.615171 0.868094 Hg\n0.258368 0.258368 0.868094 Hg\n0.615171 0.258368 0.868094 Hg\n0.258368 0.868094 0.615171 Hg\n0.615171 0.868094 0.258368 Hg\n0.258368 0.868094 0.258368 Hg\n0.868094 0.258368 0.258368 Hg\n0.868094 0.615171 0.258368 Hg\n0.868094 0.258368 0.615171 Hg\n0.615171 0.258368 0.258368 Hg\n0.258368 0.258368 0.615171 Hg\n0.258368 0.615171 0.258368 Hg\n0.500000 0.500000 0.500000 Hg\n0.642046 0.449766 0.266142 Hg\n0.642046 0.642046 0.266142 Hg\n0.449766 0.642046 0.266142 Hg\n0.642046 0.266142 0.449766 Hg\n0.449766 0.266142 0.642046 Hg\n0.642046 0.266142 0.642046 Hg\n0.266142 0.642046 0.642046 Hg\n0.266142 0.449766 0.642046 Hg\n0.266142 0.642046 0.449766 Hg\n0.449766 0.642046 0.642046 Hg\n0.642046 0.642046 0.449766 Hg\n0.642046 0.449766 0.642046 Hg\n0.511767 0.837254 0.139213 Hg\n0.511767 0.511767 0.139213 Hg\n0.837254 0.511767 0.139213 Hg\n0.511767 0.139213 0.837254 Hg\n0.837254 0.139213 0.511767 Hg\n0.511767 0.139213 0.511767 Hg\n0.139213 0.511767 0.511767 Hg\n0.139213 0.837254 0.511767 Hg\n0.139213 0.511767 0.837254 Hg\n0.837254 0.511767 0.511767 Hg\n0.511767 0.511767 0.837254 Hg\n0.511767 0.837254 0.511767 Hg\n0.750000 0.750000 0.750000 Hg\n0.827861 0.827861 0.516417 Hg\n0.827861 0.516417 0.827861 Hg\n0.516417 0.827861 0.827861 Hg\n0.827861 0.827861 0.827861 Hg\n0.911512 0.911512 0.588488 Hg\n0.588488 0.911512 0.588488 Hg\n0.911512 0.588488 0.588488 Hg\n0.588488 0.588488 0.911512 Hg\n0.911512 0.588488 0.911512 Hg\n0.588488 0.911512 0.911512 Hg\n0.764603 0.066151 0.404644 Hg\n0.764603 0.764603 0.404644 Hg\n0.066151 0.764603 0.404644 Hg\n0.764603 0.404644 0.066151 Hg\n0.066151 0.404644 0.764603 Hg\n0.764603 0.404644 0.764603 Hg\n0.404644 0.764603 0.764603 Hg\n0.404644 0.066151 0.764603 Hg\n0.404644 0.764603 0.066151 Hg\n0.066151 0.764603 0.764603 Hg\n0.764603 0.764603 0.066151 Hg\n0.764603 0.066151 0.764603 Hg\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Pr",
"Hg"
],
"chemical_system": "Hg-Pr",
"density": 12.4183714946937,
"density_atomic": 0.03959681013183537,
"volume": 2828.5106711147246,
"volume_molar": 15.208651252334766,
"formula_full": "Pr22 Hg90",
"formula_reduced": "Pr11Hg45",
"formula_anonymous": "A11B45",
"energy": -164.86665163,
"energy_per_atom": -1.4720236752678573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.86665163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3403596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.031000Z",
"spacegroup": 216
},
{
"id": "mp-639496",
"created_at": "2022-09-04T14:39:06.127997Z",
"structure_string": "Eu2 In4 Au2\n1.0\n2.354003 -5.582666 0.000000\n2.354003 5.582666 0.000000\n0.000000 0.000000 7.686977\nEu In Au\n2 4 2\ndirect\n0.576123 0.423877 0.250000 Eu\n0.423877 0.576123 0.750000 Eu\n0.133703 0.866297 0.550940 In\n0.866297 0.133703 0.449060 In\n0.133703 0.866297 0.949060 In\n0.866297 0.133703 0.050940 In\n0.288587 0.711413 0.250000 Au\n0.711413 0.288587 0.750000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"In",
"Au"
],
"chemical_system": "Au-Eu-In",
"density": 9.510387085114566,
"density_atomic": 0.03959640449148613,
"volume": 202.03854624528168,
"volume_molar": 15.208807055435697,
"formula_full": "Eu2 In4 Au2",
"formula_reduced": "EuIn2Au",
"formula_anonymous": "ABC2",
"energy": -42.37216296,
"energy_per_atom": -5.29652037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.37216296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1075241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.617000Z",
"spacegroup": 63
}
]
}