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=formula_reduced&page=1753",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=1751",
"results": [
{
"id": "mp-1228022",
"created_at": "2022-09-04T14:43:58.484486Z",
"structure_string": "Ce12 Al6 Fe22\n1.0\n8.135128 0.000000 0.000000\n0.000000 8.135128 0.000000\n4.067564 4.067564 10.998343\nCe Al Fe\n12 6 22\ndirect\n0.354979 0.854979 0.621889 Ce\n0.023132 0.523132 0.621889 Ce\n0.523132 0.354979 0.621889 Ce\n0.854979 0.023132 0.621889 Ce\n0.630697 0.130697 0.389721 Ce\n0.979582 0.479582 0.389721 Ce\n0.479582 0.630697 0.389721 Ce\n0.130697 0.979582 0.389721 Ce\n0.393417 0.393417 0.213166 Ce\n0.893417 0.893417 0.213166 Ce\n0.606541 0.606541 0.786919 Ce\n0.106541 0.106541 0.786919 Ce\n0.750154 0.750154 0.499693 Al\n0.250154 0.250154 0.499693 Al\n0.520706 0.020706 0.197003 Al\n0.282292 0.782292 0.197003 Al\n0.782292 0.520706 0.197003 Al\n0.020706 0.282292 0.197003 Al\n0.241371 0.741371 0.873805 Fe\n0.884825 0.384825 0.873805 Fe\n0.384825 0.241371 0.873805 Fe\n0.741371 0.884825 0.873805 Fe\n0.762422 0.262422 0.123634 Fe\n0.113944 0.613944 0.123634 Fe\n0.613944 0.762422 0.123634 Fe\n0.262422 0.113944 0.123634 Fe\n0.713261 0.569425 0.997702 Fe\n0.289038 0.432873 0.997702 Fe\n0.789038 0.069425 0.997702 Fe\n0.213261 0.932873 0.997702 Fe\n0.569425 0.289038 0.997702 Fe\n0.432873 0.713261 0.997702 Fe\n0.069425 0.213261 0.997702 Fe\n0.932873 0.789038 0.997702 Fe\n0.000793 0.500793 0.998413 Fe\n0.500793 0.000793 0.998413 Fe\n0.485643 0.985643 0.799449 Fe\n0.714908 0.214908 0.799449 Fe\n0.214908 0.485643 0.799449 Fe\n0.985643 0.714908 0.799449 Fe\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Fe"
],
"chemical_system": "Al-Ce-Fe",
"density": 7.008031791039001,
"density_atomic": 0.05495458725826149,
"volume": 727.87372257057,
"volume_molar": 10.958395032062903,
"formula_full": "Ce12 Al6 Fe22",
"formula_reduced": "Ce6Al3Fe11",
"formula_anonymous": "A3B6C11",
"energy": -284.60045955,
"energy_per_atom": -7.11501148875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.60045955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.6637692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.606000Z",
"spacegroup": 108
},
{
"id": "mp-570060",
"created_at": "2022-09-04T14:39:40.077947Z",
"structure_string": "Ce6 B2 C3 Br3\n1.0\n3.675774 0.000000 0.000000\n0.000000 8.627883 0.000000\n0.000000 4.204089 9.256919\nCe B C Br\n6 2 3 3\ndirect\n0.000000 0.710374 0.483803 Ce\n0.500000 0.057726 0.158122 Ce\n0.500000 0.631135 0.219970 Ce\n0.000000 0.289626 0.516197 Ce\n0.500000 0.942274 0.841878 Ce\n0.500000 0.368865 0.780030 Ce\n0.000000 0.898520 0.064383 B\n0.000000 0.101480 0.935617 B\n0.000000 0.833753 0.229444 C\n0.000000 0.166247 0.770556 C\n0.500000 0.500000 0.500000 C\n0.000000 0.648378 0.813979 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.351622 0.186021 Br\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ce",
"B",
"C",
"Br"
],
"chemical_system": "B-Br-C-Ce",
"density": 6.437178407369436,
"density_atomic": 0.04768793572137328,
"volume": 293.57529924964507,
"volume_molar": 12.628226969574893,
"formula_full": "Ce6 B2 C3 Br3",
"formula_reduced": "Ce6B2(CBr)3",
"formula_anonymous": "A2B3C3D6",
"energy": -94.86002395,
"energy_per_atom": -6.775715996428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.25802395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3078481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.191000Z",
"spacegroup": 10
},
{
"id": "mp-1190285",
"created_at": "2022-09-04T14:40:07.935954Z",
"structure_string": "Ce6 Cd4 Pd13\n1.0\n-4.930376 4.930376 4.930376\n4.930376 -4.930376 4.930376\n4.930376 4.930376 -4.930376\nCe Cd Pd\n6 4 13\ndirect\n0.300090 0.000000 0.300090 Ce\n0.699910 0.000000 0.699910 Ce\n0.300090 0.300090 0.000000 Ce\n0.699910 0.699910 0.000000 Ce\n0.000000 0.300090 0.300090 Ce\n0.000000 0.699910 0.699910 Ce\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.345650 0.000000 0.654350 Pd\n0.654350 0.000000 0.345650 Pd\n0.345650 0.691300 0.345650 Pd\n0.654350 0.308700 0.654350 Pd\n0.654350 0.345650 0.000000 Pd\n0.345650 0.654350 0.000000 Pd\n0.345650 0.345650 0.691300 Pd\n0.654350 0.654350 0.308700 Pd\n0.000000 0.654350 0.345650 Pd\n0.000000 0.345650 0.654350 Pd\n0.691300 0.345650 0.345650 Pd\n0.308700 0.654350 0.654350 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ce",
"Cd",
"Pd"
],
"chemical_system": "Cd-Ce-Pd",
"density": 9.26142689678521,
"density_atomic": 0.04797640728153894,
"volume": 479.40230007281673,
"volume_molar": 12.55229622480983,
"formula_full": "Ce6 Cd4 Pd13",
"formula_reduced": "Ce6Cd4Pd13",
"formula_anonymous": "A4B6C13",
"energy": -122.15861364,
"energy_per_atom": -5.311244071304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.15861364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4779579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.336000Z",
"spacegroup": 229
},
{
"id": "mp-683922",
"created_at": "2022-09-04T14:43:34.181370Z",
"structure_string": "Ce12 Ge18 B4 O60\n1.0\n10.917464 0.000000 0.000000\n0.000000 8.870282 0.000000\n0.000000 7.757395 10.816523\nCe Ge B O\n12 18 4 60\ndirect\n0.678219 0.262964 0.231692 Ce\n0.668300 0.986335 0.057276 Ce\n0.178219 0.737036 0.268308 Ce\n0.667586 0.708130 0.444958 Ce\n0.821781 0.262964 0.731692 Ce\n0.332414 0.291870 0.555042 Ce\n0.331700 0.013665 0.942724 Ce\n0.168300 0.013665 0.442724 Ce\n0.167586 0.291870 0.055042 Ce\n0.831700 0.986335 0.557276 Ce\n0.832414 0.708130 0.944958 Ce\n0.321781 0.737036 0.768308 Ce\n0.538384 0.376808 0.968879 Ge\n0.326864 0.373175 0.262663 Ge\n0.082948 0.001418 0.749154 Ge\n0.514531 0.614221 0.261035 Ge\n0.461616 0.623192 0.031121 Ge\n0.985469 0.614221 0.761035 Ge\n0.038384 0.623192 0.531121 Ge\n0.673136 0.626825 0.737337 Ge\n0.917052 0.998582 0.250846 Ge\n0.500000 0.000000 0.500000 Ge\n0.582948 0.998582 0.750846 Ge\n0.014531 0.385779 0.238965 Ge\n0.826864 0.626825 0.237337 Ge\n0.485469 0.385779 0.738965 Ge\n0.417052 0.001418 0.249154 Ge\n0.961616 0.376808 0.468879 Ge\n0.000000 0.000000 0.000000 Ge\n0.173136 0.373175 0.762663 Ge\n0.336473 0.693854 0.525386 B\n0.663527 0.306146 0.474614 B\n0.836473 0.306146 0.974614 B\n0.163527 0.693854 0.025386 B\n0.514543 0.565830 0.790825 O\n0.429554 0.550293 0.569784 O\n0.188757 0.007655 0.636294 O\n0.610658 0.533658 0.016093 O\n0.136455 0.821560 0.061311 O\n0.329945 0.366104 0.807169 O\n0.048696 0.832429 0.370655 O\n0.685815 0.192823 0.610876 O\n0.017662 0.787420 0.581136 O\n0.814185 0.192823 0.110876 O\n0.304216 0.189635 0.233877 O\n0.145675 0.543489 0.813788 O\n0.029061 0.000016 0.139488 O\n0.517662 0.212580 0.918864 O\n0.645675 0.456511 0.686212 O\n0.570446 0.449707 0.430216 O\n0.688757 0.992345 0.863706 O\n0.470939 0.000016 0.639488 O\n0.466363 0.185353 0.732299 O\n0.368221 0.180862 0.429170 O\n0.951304 0.167571 0.629345 O\n0.889342 0.533658 0.516093 O\n0.131779 0.180862 0.929170 O\n0.482338 0.787420 0.081136 O\n0.195784 0.189635 0.733877 O\n0.970939 0.999984 0.860512 O\n0.811243 0.992345 0.363706 O\n0.854325 0.456511 0.186212 O\n0.711674 0.397359 0.913153 O\n0.451304 0.832429 0.870655 O\n0.170055 0.366104 0.307169 O\n0.929554 0.449707 0.930216 O\n0.311243 0.007655 0.136294 O\n0.863545 0.178440 0.938689 O\n0.389342 0.466342 0.983907 O\n0.788326 0.397359 0.413153 O\n0.670055 0.633896 0.192831 O\n0.185815 0.807177 0.889124 O\n0.829945 0.633896 0.692831 O\n0.868221 0.819138 0.070830 O\n0.982338 0.212580 0.418864 O\n0.070446 0.550293 0.069784 O\n0.548696 0.167571 0.129345 O\n0.110658 0.466342 0.483907 O\n0.804216 0.810365 0.266123 O\n0.966363 0.814647 0.767701 O\n0.211674 0.602641 0.586847 O\n0.985457 0.565830 0.290825 O\n0.014543 0.434170 0.709175 O\n0.288326 0.602641 0.086847 O\n0.636455 0.178440 0.438689 O\n0.533637 0.814647 0.267701 O\n0.363545 0.821560 0.561311 O\n0.485457 0.434170 0.209175 O\n0.631779 0.819138 0.570830 O\n0.695784 0.810365 0.766123 O\n0.354325 0.543489 0.313788 O\n0.033637 0.185353 0.232299 O\n0.314185 0.807177 0.389124 O\n0.529061 0.999984 0.360512 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Ce",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ce-Ge-O",
"density": 6.328573250954159,
"density_atomic": 0.08973894923991275,
"volume": 1047.4827351576798,
"volume_molar": 6.710732419988669,
"formula_full": "Ce12 Ge18 B4 O60",
"formula_reduced": "Ce6Ge9(BO15)2",
"formula_anonymous": "A2B6C9D30",
"energy": -736.15986723,
"energy_per_atom": -7.83148794925532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.93986723,
"band_gap": 0.1823000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2854302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.899000Z",
"spacegroup": 14
},
{
"id": "mp-645893",
"created_at": "2022-09-04T14:48:23.984046Z",
"structure_string": "Ce6 In14 Pt11\n1.0\n2.240214 11.448259 0.000000\n-2.240214 11.448259 0.000000\n0.000000 7.487802 13.230723\nCe In Pt\n6 14 11\ndirect\n0.634251 0.634251 0.197297 Ce\n0.372667 0.372667 0.809556 Ce\n0.121999 0.121999 0.638708 Ce\n0.883643 0.883643 0.357471 Ce\n0.143292 0.143292 0.367766 Ce\n0.862842 0.862842 0.629863 Ce\n0.620302 0.620302 0.976934 In\n0.385430 0.385430 0.025310 In\n0.231602 0.231602 0.756762 In\n0.492054 0.492054 0.201463 In\n0.465154 0.465154 0.433149 In\n0.939967 0.939967 0.100321 In\n0.540634 0.540634 0.567034 In\n0.516856 0.516856 0.797808 In\n0.206200 0.206200 0.996612 In\n0.774781 0.774781 0.241946 In\n0.265324 0.265324 0.417436 In\n0.066991 0.066991 0.898604 In\n0.798880 0.798880 0.004156 In\n0.739092 0.739092 0.581704 In\n0.680724 0.680724 0.456407 Pt\n0.365713 0.365713 0.219866 Pt\n0.065444 0.065444 0.098511 Pt\n0.763265 0.763265 0.850407 Pt\n0.029629 0.029629 0.302468 Pt\n0.324686 0.324686 0.541486 Pt\n0.940971 0.940971 0.902995 Pt\n0.976258 0.976258 0.699779 Pt\n0.242566 0.242566 0.148755 Pt\n0.002976 0.002976 0.500905 Pt\n0.641874 0.641874 0.780765 Pt\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pt"
],
"chemical_system": "Ce-In-Pt",
"density": 11.240985016384329,
"density_atomic": 0.045679271379866215,
"volume": 678.6448002247183,
"volume_molar": 13.183530687081722,
"formula_full": "Ce6 In14 Pt11",
"formula_reduced": "Ce6In14Pt11",
"formula_anonymous": "A6B11C14",
"energy": -162.56708398,
"energy_per_atom": -5.244099483225806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.56708398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4840597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.661000Z",
"spacegroup": 8
},
{
"id": "mp-641689",
"created_at": "2022-09-04T14:40:05.045089Z",
"structure_string": "Ce12 In10 Pd24\n1.0\n4.139242 -7.169378 0.000000\n4.139242 7.169378 0.000000\n0.000000 0.000000 16.318805\nCe In Pd\n12 10 24\ndirect\n0.723017 0.723017 0.622158 Ce\n0.276983 0.000000 0.622158 Ce\n0.000000 0.723017 0.377842 Ce\n0.000000 0.276983 0.622158 Ce\n0.723017 0.000000 0.122158 Ce\n0.723017 0.000000 0.377842 Ce\n0.276983 0.276983 0.122158 Ce\n0.000000 0.276983 0.877842 Ce\n0.723017 0.723017 0.877842 Ce\n0.000000 0.723017 0.122158 Ce\n0.276983 0.000000 0.877842 Ce\n0.276983 0.276983 0.377842 Ce\n0.631693 0.631693 0.250000 In\n0.631693 0.000000 0.750000 In\n0.666667 0.333333 0.000000 In\n0.000000 0.368307 0.250000 In\n0.333333 0.666667 0.000000 In\n0.368307 0.368307 0.750000 In\n0.666667 0.333333 0.500000 In\n0.368307 0.000000 0.250000 In\n0.333333 0.666667 0.500000 In\n0.000000 0.631693 0.750000 In\n0.383409 0.383409 0.571008 Pd\n0.666667 0.333333 0.333258 Pd\n0.383409 0.000000 0.071008 Pd\n0.383409 0.000000 0.428992 Pd\n0.333333 0.666667 0.333258 Pd\n0.000000 0.616591 0.928992 Pd\n0.666667 0.333333 0.666742 Pd\n0.616591 0.000000 0.571008 Pd\n0.333333 0.666667 0.666742 Pd\n0.333333 0.666667 0.166742 Pd\n0.616591 0.000000 0.928992 Pd\n0.333333 0.666667 0.833258 Pd\n0.383409 0.383409 0.928992 Pd\n0.666667 0.333333 0.833258 Pd\n0.616591 0.616591 0.428992 Pd\n0.000000 0.616591 0.571008 Pd\n0.000000 0.000000 0.000000 Pd\n0.616591 0.616591 0.071008 Pd\n0.000000 0.383409 0.428992 Pd\n0.000000 0.383409 0.071008 Pd\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.166742 Pd\n0.000000 0.000000 0.750000 Pd\n0.000000 0.000000 0.250000 Pd\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pd"
],
"chemical_system": "Ce-In-Pd",
"density": 9.230079278363373,
"density_atomic": 0.04749382921362171,
"volume": 968.5468778080066,
"volume_molar": 12.679838327865948,
"formula_full": "Ce12 In10 Pd24",
"formula_reduced": "Ce6In5Pd12",
"formula_anonymous": "A5B6C12",
"energy": -256.58914019,
"energy_per_atom": -5.578024786739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.58914019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3315586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.075000Z",
"spacegroup": 193
},
{
"id": "mp-1192664",
"created_at": "2022-09-04T14:39:58.696000Z",
"structure_string": "Ce6 Mg23 As1\n1.0\n0.000000 7.256585 7.256585\n7.256585 0.000000 7.256585\n7.256585 7.256585 0.000000\nCe Mg As\n6 23 1\ndirect\n0.794927 0.794927 0.205073 Ce\n0.205073 0.794927 0.205073 Ce\n0.794927 0.205073 0.205073 Ce\n0.205073 0.205073 0.794927 Ce\n0.794927 0.205073 0.794927 Ce\n0.205073 0.794927 0.794927 Ce\n0.827412 0.827412 0.517765 Mg\n0.827412 0.517765 0.827412 Mg\n0.517765 0.827412 0.827412 Mg\n0.827412 0.827412 0.827412 Mg\n0.172588 0.172588 0.482235 Mg\n0.172588 0.482235 0.172588 Mg\n0.482235 0.172588 0.172588 Mg\n0.172588 0.172588 0.172588 Mg\n0.619697 0.619697 0.140910 Mg\n0.619697 0.140910 0.619697 Mg\n0.140910 0.619697 0.619697 Mg\n0.619697 0.619697 0.619697 Mg\n0.380303 0.380303 0.859090 Mg\n0.380303 0.859090 0.380303 Mg\n0.859090 0.380303 0.380303 Mg\n0.380303 0.380303 0.380303 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 As\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"As"
],
"chemical_system": "As-Ce-Mg",
"density": 3.2041000763113843,
"density_atomic": 0.03925494731774278,
"volume": 764.2348812028681,
"volume_molar": 15.341100094351834,
"formula_full": "Ce6 Mg23 As1",
"formula_reduced": "Ce6Mg23As",
"formula_anonymous": "AB6C23",
"energy": -80.55610098,
"energy_per_atom": -2.685203366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.55610098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.182628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.539000Z",
"spacegroup": 225
},
{
"id": "mp-1192742",
"created_at": "2022-09-04T14:48:23.068546Z",
"structure_string": "Ce6 Mg23 C1\n1.0\n0.000000 7.182421 7.182421\n7.182421 0.000000 7.182421\n7.182421 7.182421 0.000000\nCe Mg C\n6 23 1\ndirect\n0.820865 0.820865 0.179135 Ce\n0.179135 0.820865 0.179135 Ce\n0.820865 0.179135 0.179135 Ce\n0.179135 0.179135 0.820865 Ce\n0.820865 0.179135 0.820865 Ce\n0.179135 0.820865 0.820865 Ce\n0.829085 0.829085 0.512745 Mg\n0.829085 0.512745 0.829085 Mg\n0.512745 0.829085 0.829085 Mg\n0.829085 0.829085 0.829085 Mg\n0.170915 0.170915 0.487255 Mg\n0.170915 0.487255 0.170915 Mg\n0.487255 0.170915 0.170915 Mg\n0.170915 0.170915 0.170915 Mg\n0.619969 0.619969 0.140094 Mg\n0.619969 0.140094 0.619969 Mg\n0.140094 0.619969 0.619969 Mg\n0.619969 0.619969 0.619969 Mg\n0.380031 0.380031 0.859906 Mg\n0.380031 0.859906 0.380031 Mg\n0.859906 0.380031 0.380031 Mg\n0.380031 0.380031 0.380031 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"C"
],
"chemical_system": "C-Ce-Mg",
"density": 3.163410987157214,
"density_atomic": 0.040483559017987905,
"volume": 741.0415666930423,
"volume_molar": 14.875522078788096,
"formula_full": "Ce6 Mg23 C1",
"formula_reduced": "Ce6Mg23C",
"formula_anonymous": "AB6C23",
"energy": -82.79597211,
"energy_per_atom": -2.7598657369999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.79597211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7587466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:23.221000Z",
"spacegroup": 225
},
{
"id": "mp-1192839",
"created_at": "2022-09-04T14:40:53.232037Z",
"structure_string": "Ce6 Mg23 Ge1\n1.0\n0.000000 7.156929 7.156929\n7.156929 0.000000 7.156929\n7.156929 7.156929 0.000000\nCe Mg Ge\n6 23 1\ndirect\n0.793856 0.793856 0.206144 Ce\n0.206144 0.793856 0.206144 Ce\n0.793856 0.206144 0.206144 Ce\n0.206144 0.206144 0.793856 Ce\n0.793856 0.206144 0.793856 Ce\n0.206144 0.793856 0.793856 Ce\n0.831943 0.831943 0.504170 Mg\n0.831943 0.504170 0.831943 Mg\n0.504170 0.831943 0.831943 Mg\n0.831943 0.831943 0.831943 Mg\n0.168057 0.168057 0.495830 Mg\n0.168057 0.495830 0.168057 Mg\n0.495830 0.168057 0.168057 Mg\n0.168057 0.168057 0.168057 Mg\n0.621719 0.621719 0.134844 Mg\n0.621719 0.134844 0.621719 Mg\n0.134844 0.621719 0.621719 Mg\n0.621719 0.621719 0.621719 Mg\n0.378281 0.378281 0.865156 Mg\n0.378281 0.865156 0.378281 Mg\n0.865156 0.378281 0.378281 Mg\n0.378281 0.378281 0.378281 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ge"
],
"chemical_system": "Ce-Ge-Mg",
"density": 3.334650562142267,
"density_atomic": 0.04091769233879762,
"volume": 733.1791771539959,
"volume_molar": 14.717694023741132,
"formula_full": "Ce6 Mg23 Ge1",
"formula_reduced": "Ce6Mg23Ge",
"formula_anonymous": "AB6C23",
"energy": -79.14781477,
"energy_per_atom": -2.638260492333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.14781477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7557477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.355000Z",
"spacegroup": 225
},
{
"id": "mp-1192963",
"created_at": "2022-09-04T14:41:24.453761Z",
"structure_string": "Ce6 Mg23 P1\n1.0\n0.000000 7.236455 7.236455\n7.236455 0.000000 7.236455\n7.236455 7.236455 0.000000\nCe Mg P\n6 23 1\ndirect\n0.801151 0.801151 0.198849 Ce\n0.198849 0.801151 0.198849 Ce\n0.801151 0.198849 0.198849 Ce\n0.198849 0.198849 0.801151 Ce\n0.801151 0.198849 0.801151 Ce\n0.198849 0.801151 0.801151 Ce\n0.829537 0.829537 0.511388 Mg\n0.829537 0.511388 0.829537 Mg\n0.511388 0.829537 0.829537 Mg\n0.829537 0.829537 0.829537 Mg\n0.170463 0.170463 0.488612 Mg\n0.170463 0.488612 0.170463 Mg\n0.488612 0.170463 0.170463 Mg\n0.170463 0.170463 0.170463 Mg\n0.620562 0.620562 0.138314 Mg\n0.620562 0.138314 0.620562 Mg\n0.138314 0.620562 0.620562 Mg\n0.620562 0.620562 0.620562 Mg\n0.379438 0.379438 0.861686 Mg\n0.379438 0.861686 0.379438 Mg\n0.861686 0.379438 0.379438 Mg\n0.379438 0.379438 0.379438 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"P"
],
"chemical_system": "Ce-Mg-P",
"density": 3.134624011610731,
"density_atomic": 0.03958345164953794,
"volume": 757.8924714704659,
"volume_molar": 15.2137838137981,
"formula_full": "Ce6 Mg23 P1",
"formula_reduced": "Ce6Mg23P",
"formula_anonymous": "AB6C23",
"energy": -81.57200698,
"energy_per_atom": -2.7190668993333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.57200698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7489578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 225
},
{
"id": "mp-1192592",
"created_at": "2022-09-04T14:43:35.659263Z",
"structure_string": "Ce6 Mg23 Sb1\n1.0\n0.000000 7.272668 7.272668\n7.272668 0.000000 7.272668\n7.272668 7.272668 0.000000\nCe Mg Sb\n6 23 1\ndirect\n0.783534 0.783534 0.216466 Ce\n0.216466 0.783534 0.216466 Ce\n0.783534 0.216466 0.216466 Ce\n0.216466 0.216466 0.783534 Ce\n0.783534 0.216466 0.783534 Ce\n0.216466 0.783534 0.783534 Ce\n0.828723 0.828723 0.513831 Mg\n0.828723 0.513831 0.828723 Mg\n0.513831 0.828723 0.828723 Mg\n0.828723 0.828723 0.828723 Mg\n0.171277 0.171277 0.486169 Mg\n0.171277 0.486169 0.171277 Mg\n0.486169 0.171277 0.171277 Mg\n0.171277 0.171277 0.171277 Mg\n0.621498 0.621498 0.135507 Mg\n0.621498 0.135507 0.621498 Mg\n0.135507 0.621498 0.621498 Mg\n0.621498 0.621498 0.621498 Mg\n0.378502 0.378502 0.864493 Mg\n0.378502 0.864493 0.378502 Mg\n0.864493 0.378502 0.378502 Mg\n0.378502 0.378502 0.378502 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Sb"
],
"chemical_system": "Ce-Mg-Sb",
"density": 3.283987487682288,
"density_atomic": 0.038995094047279015,
"volume": 769.3275457581138,
"volume_molar": 15.443329237002342,
"formula_full": "Ce6 Mg23 Sb1",
"formula_reduced": "Ce6Mg23Sb",
"formula_anonymous": "AB6C23",
"energy": -79.07302012999999,
"energy_per_atom": -2.635767337666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.88102013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4429413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.660000Z",
"spacegroup": 225
},
{
"id": "mp-1192551",
"created_at": "2022-09-04T14:43:37.995196Z",
"structure_string": "Ce6 Mg23 Si1\n1.0\n0.000000 7.235154 7.235154\n7.235154 0.000000 7.235154\n7.235154 7.235154 0.000000\nCe Mg Si\n6 23 1\ndirect\n0.796291 0.796291 0.203709 Ce\n0.203709 0.796291 0.203709 Ce\n0.796291 0.203709 0.203709 Ce\n0.203709 0.203709 0.796291 Ce\n0.796291 0.203709 0.796291 Ce\n0.203709 0.796291 0.796291 Ce\n0.829143 0.829143 0.512571 Mg\n0.829143 0.512571 0.829143 Mg\n0.512571 0.829143 0.829143 Mg\n0.829143 0.829143 0.829143 Mg\n0.170857 0.170857 0.487429 Mg\n0.170857 0.487429 0.170857 Mg\n0.487429 0.170857 0.170857 Mg\n0.170857 0.170857 0.170857 Mg\n0.620958 0.620958 0.137126 Mg\n0.620958 0.137126 0.620958 Mg\n0.137126 0.620958 0.620958 Mg\n0.620958 0.620958 0.620958 Mg\n0.379042 0.379042 0.862874 Mg\n0.379042 0.862874 0.379042 Mg\n0.862874 0.379042 0.379042 Mg\n0.379042 0.379042 0.379042 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Si"
],
"chemical_system": "Ce-Mg-Si",
"density": 3.1299837032980755,
"density_atomic": 0.039604808761502706,
"volume": 757.4837737674187,
"volume_molar": 15.205579696811304,
"formula_full": "Ce6 Mg23 Si1",
"formula_reduced": "Ce6Mg23Si",
"formula_anonymous": "AB6C23",
"energy": -79.76192463,
"energy_per_atom": -2.658730821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.83292463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8578612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.091000Z",
"spacegroup": 225
}
]
}