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=chemical_system&page=10194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10192",
"results": [
{
"id": "mp-30772",
"created_at": "2022-09-04T14:44:50.609833Z",
"structure_string": "Nd1 Mg12\n1.0\n-5.114475 5.114475 3.007258\n5.114475 -5.114475 3.007258\n5.114475 5.114475 -3.007258\nNd Mg\n1 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.716783 0.500000 0.216783 Mg\n0.000000 0.646994 0.646994 Mg\n0.646994 0.000000 0.646994 Mg\n0.353006 0.000000 0.353006 Mg\n0.500000 0.283217 0.783217 Mg\n0.500000 0.000000 0.000000 Mg\n0.283217 0.500000 0.783217 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.353006 0.353006 Mg\n0.500000 0.716783 0.216783 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 2.3004095333997627,
"density_atomic": 0.04131526587796512,
"volume": 314.6536691400879,
"volume_molar": 14.576066817015983,
"formula_full": "Nd1 Mg12",
"formula_reduced": "NdMg12",
"formula_anonymous": "AB12",
"energy": -24.41747241,
"energy_per_atom": -1.8782671084615383,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.41747241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0135676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.790000Z",
"spacegroup": 139
},
{
"id": "mp-5925",
"created_at": "2022-09-04T14:45:35.581403Z",
"structure_string": "Nd4 Mg2 Ni4\n1.0\n7.506709 0.000000 0.000000\n0.000000 7.506709 0.000000\n0.000000 0.000000 3.868770\nNd Mg Ni\n4 2 4\ndirect\n0.325603 0.825603 0.500000 Nd\n0.825603 0.674397 0.500000 Nd\n0.174397 0.325603 0.500000 Nd\n0.674397 0.174397 0.500000 Nd\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.119272 0.619272 0.000000 Ni\n0.619272 0.880728 0.000000 Ni\n0.880728 0.380728 0.000000 Ni\n0.380728 0.119272 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 6.5531935543119575,
"density_atomic": 0.04586991414350751,
"volume": 218.00782030492232,
"volume_molar": 13.128737806570284,
"formula_full": "Nd4 Mg2 Ni4",
"formula_reduced": "Nd2MgNi2",
"formula_anonymous": "AB2C2",
"energy": -48.39118459,
"energy_per_atom": -4.839118459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.39118459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.776000Z",
"spacegroup": 127
},
{
"id": "mp-11194",
"created_at": "2022-09-04T14:40:13.169256Z",
"structure_string": "Nd1 Mg1 Ni4\n1.0\n5.014930 0.000000 0.000000\n0.000000 5.018970 0.000000\n2.507465 2.509485 3.553538\nNd Mg Ni\n1 1 4\ndirect\n0.003864 0.253864 0.992271 Nd\n0.752893 0.502893 0.494215 Mg\n0.380281 0.383770 0.239439 Ni\n0.380281 0.876791 0.239439 Ni\n0.380867 0.877841 0.744318 Ni\n0.874815 0.877841 0.744318 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 7.487883226295933,
"density_atomic": 0.06708274280874359,
"volume": 89.44178113149479,
"volume_molar": 8.977183263316228,
"formula_full": "Nd1 Mg1 Ni4",
"formula_reduced": "NdMgNi4",
"formula_anonymous": "ABC4",
"energy": -31.46319553,
"energy_per_atom": -5.243865921666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.46319553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1721667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.737000Z",
"spacegroup": 216
},
{
"id": "mp-1211441",
"created_at": "2022-09-04T14:39:27.582640Z",
"structure_string": "Nd46 Mg8 Ni14\n1.0\n4.980033 -8.625670 0.000000\n4.980033 8.625670 0.000000\n0.000000 0.000000 22.522659\nNd Mg Ni\n46 8 14\ndirect\n0.207485 0.414971 0.718921 Nd\n0.207485 0.792515 0.718921 Nd\n0.792515 0.585029 0.218921 Nd\n0.585029 0.792515 0.718921 Nd\n0.792515 0.207485 0.218921 Nd\n0.414971 0.207485 0.218921 Nd\n0.792111 0.584222 0.947883 Nd\n0.792111 0.207889 0.947883 Nd\n0.207889 0.415778 0.447883 Nd\n0.415778 0.207889 0.947883 Nd\n0.207889 0.792111 0.447883 Nd\n0.584222 0.792111 0.447883 Nd\n0.210745 0.421491 0.991155 Nd\n0.210745 0.789255 0.991155 Nd\n0.789255 0.578509 0.491155 Nd\n0.578509 0.789255 0.991155 Nd\n0.789255 0.210745 0.491155 Nd\n0.421491 0.210745 0.491155 Nd\n0.871296 0.742592 0.634511 Nd\n0.871296 0.128704 0.634511 Nd\n0.128704 0.257408 0.134511 Nd\n0.257408 0.128704 0.634511 Nd\n0.128704 0.871296 0.134511 Nd\n0.742592 0.871296 0.134511 Nd\n0.457762 0.915525 0.856145 Nd\n0.457762 0.542238 0.856145 Nd\n0.542238 0.084475 0.356145 Nd\n0.084475 0.542238 0.856145 Nd\n0.542238 0.457762 0.356145 Nd\n0.915525 0.457762 0.356145 Nd\n0.000000 0.000000 0.000377 Nd\n0.000000 0.000000 0.500377 Nd\n0.460088 0.920175 0.585275 Nd\n0.460088 0.539912 0.585275 Nd\n0.539912 0.079825 0.085275 Nd\n0.079825 0.539912 0.585275 Nd\n0.539912 0.460088 0.085275 Nd\n0.920175 0.460088 0.085275 Nd\n0.794665 0.589330 0.781803 Nd\n0.794665 0.205335 0.781803 Nd\n0.205335 0.410670 0.281803 Nd\n0.410670 0.205335 0.781803 Nd\n0.205335 0.794665 0.281803 Nd\n0.589330 0.794665 0.281803 Nd\n0.666667 0.333333 0.644984 Nd\n0.333333 0.666667 0.144984 Nd\n0.000000 0.000000 0.750186 Mg\n0.000000 0.000000 0.250186 Mg\n0.105639 0.211277 0.862687 Mg\n0.105639 0.894361 0.862687 Mg\n0.894361 0.788723 0.362687 Mg\n0.788723 0.894361 0.862687 Mg\n0.894361 0.105639 0.362687 Mg\n0.211277 0.105639 0.362687 Mg\n0.520961 0.041921 0.709753 Ni\n0.520961 0.479039 0.709753 Ni\n0.479039 0.958079 0.209753 Ni\n0.958079 0.479039 0.709753 Ni\n0.479039 0.520961 0.209753 Ni\n0.041921 0.520961 0.209753 Ni\n0.666667 0.333333 0.863896 Ni\n0.333333 0.666667 0.363896 Ni\n0.143229 0.286459 0.564293 Ni\n0.143229 0.856771 0.564293 Ni\n0.856771 0.713541 0.064293 Ni\n0.713541 0.856771 0.564293 Ni\n0.856771 0.143229 0.064293 Ni\n0.286459 0.143229 0.064293 Ni\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 6.566114525362244,
"density_atomic": 0.035142624814730745,
"volume": 1934.9721416226264,
"volume_molar": 17.13628618166193,
"formula_full": "Nd46 Mg8 Ni14",
"formula_reduced": "Nd23Mg4Ni7",
"formula_anonymous": "A4B7C23",
"energy": -324.21747599,
"energy_per_atom": -4.767904058676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.21747599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6085824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.077000Z",
"spacegroup": 186
},
{
"id": "mp-1210038",
"created_at": "2022-09-04T14:43:07.592452Z",
"structure_string": "Nd16 Mg4 Ni4\n1.0\n0.000000 6.992242 6.992242\n6.992242 0.000000 6.992242\n6.992242 6.992242 0.000000\nNd Mg Ni\n16 4 4\ndirect\n0.810831 0.189169 0.189169 Nd\n0.189169 0.810831 0.810831 Nd\n0.189169 0.810831 0.189169 Nd\n0.810831 0.189169 0.810831 Nd\n0.189169 0.189169 0.810831 Nd\n0.810831 0.810831 0.189169 Nd\n0.935390 0.564610 0.564610 Nd\n0.564610 0.935390 0.935390 Nd\n0.564610 0.935390 0.564610 Nd\n0.935390 0.564610 0.935390 Nd\n0.564610 0.564610 0.935390 Nd\n0.935390 0.935390 0.564610 Nd\n0.345142 0.345142 0.345142 Nd\n0.345142 0.345142 0.964575 Nd\n0.345142 0.964575 0.345142 Nd\n0.964575 0.345142 0.345142 Nd\n0.579021 0.579021 0.579021 Mg\n0.579021 0.579021 0.262938 Mg\n0.579021 0.262938 0.579021 Mg\n0.262938 0.579021 0.579021 Mg\n0.141539 0.141539 0.141539 Ni\n0.141539 0.141539 0.575383 Ni\n0.141539 0.575383 0.141539 Ni\n0.575383 0.141539 0.141539 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 6.411380712777362,
"density_atomic": 0.03510200258525642,
"volume": 683.7216749018332,
"volume_molar": 17.156117362174164,
"formula_full": "Nd16 Mg4 Ni4",
"formula_reduced": "Nd4MgNi",
"formula_anonymous": "ABC4",
"energy": -109.56879259000002,
"energy_per_atom": -4.565366357916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.56879259000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.312000Z",
"spacegroup": 216
},
{
"id": "mp-568207",
"created_at": "2022-09-04T14:39:13.213733Z",
"structure_string": "Nd1 Mg2 Ni9\n1.0\n7.976068 -2.442038 0.000000\n7.976068 2.442038 0.000000\n7.228387 0.000000 4.163127\nNd Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Nd\n0.855540 0.855540 0.855540 Mg\n0.144460 0.144460 0.144460 Mg\n0.413565 0.917164 0.413565 Ni\n0.586435 0.586435 0.082836 Ni\n0.666646 0.666646 0.666646 Ni\n0.917164 0.413565 0.413565 Ni\n0.082836 0.586435 0.586435 Ni\n0.333354 0.333354 0.333354 Ni\n0.500000 0.500000 0.500000 Ni\n0.413565 0.413565 0.917164 Ni\n0.586435 0.082836 0.586435 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 7.383277903748847,
"density_atomic": 0.07399294707271516,
"volume": 162.17761928318964,
"volume_molar": 8.138803762042153,
"formula_full": "Nd1 Mg2 Ni9",
"formula_reduced": "NdMg2Ni9",
"formula_anonymous": "AB2C9",
"energy": -62.95145146,
"energy_per_atom": -5.245954288333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.95145146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9142434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.727000Z",
"spacegroup": 166
},
{
"id": "mp-1104380",
"created_at": "2022-09-04T14:44:15.889100Z",
"structure_string": "Nd2 Mg10 Ni2\n1.0\n4.144551 0.000000 0.000000\n-2.072275 5.212564 0.000000\n0.000000 0.000000 14.304070\nNd Mg Ni\n2 10 2\ndirect\n0.614545 0.229090 0.250000 Nd\n0.385455 0.770910 0.750000 Nd\n0.900838 0.801676 0.357975 Mg\n0.099162 0.198324 0.642025 Mg\n0.900838 0.801676 0.142025 Mg\n0.099162 0.198324 0.857975 Mg\n0.205565 0.411131 0.425639 Mg\n0.794435 0.588869 0.574361 Mg\n0.205565 0.411131 0.074361 Mg\n0.794435 0.588869 0.925639 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.316356 0.632711 0.250000 Ni\n0.683644 0.367289 0.750000 Ni\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 3.4870026480719183,
"density_atomic": 0.04530431001474171,
"volume": 309.021371155294,
"volume_molar": 13.292644249609886,
"formula_full": "Nd2 Mg10 Ni2",
"formula_reduced": "NdMg5Ni",
"formula_anonymous": "ABC5",
"energy": -39.12871708,
"energy_per_atom": -2.794908362857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.12871708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.380000Z",
"spacegroup": 63
},
{
"id": "mp-1195878",
"created_at": "2022-09-04T14:41:47.033615Z",
"structure_string": "Nd2 Mg40 Ni4\n1.0\n0.000000 7.923064 7.923064\n7.923064 0.000000 7.923064\n7.923064 7.923064 0.000000\nNd Mg Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.413405 0.679040 0.953778 Mg\n0.679040 0.413405 0.953778 Mg\n0.570960 0.836595 0.296222 Mg\n0.836595 0.570960 0.296222 Mg\n0.953778 0.953778 0.679040 Mg\n0.953778 0.953778 0.413405 Mg\n0.296222 0.296222 0.836595 Mg\n0.296222 0.296222 0.570960 Mg\n0.625000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.132141 0.132141 0.867859 Mg\n0.117859 0.117859 0.382141 Mg\n0.867859 0.867859 0.132141 Mg\n0.382141 0.382141 0.117859 Mg\n0.953778 0.679040 0.953778 Mg\n0.679040 0.953778 0.413405 Mg\n0.570960 0.296222 0.836595 Mg\n0.296222 0.570960 0.296222 Mg\n0.953778 0.679040 0.413405 Mg\n0.679040 0.953778 0.953778 Mg\n0.570960 0.296222 0.296222 Mg\n0.296222 0.570960 0.836595 Mg\n0.413405 0.953778 0.679040 Mg\n0.953778 0.413405 0.953778 Mg\n0.296222 0.836595 0.296222 Mg\n0.836595 0.296222 0.570960 Mg\n0.413405 0.953778 0.953778 Mg\n0.953778 0.413405 0.679040 Mg\n0.296222 0.836595 0.570960 Mg\n0.836595 0.296222 0.296222 Mg\n0.132141 0.867859 0.132141 Mg\n0.867859 0.132141 0.867859 Mg\n0.382141 0.117859 0.382141 Mg\n0.117859 0.382141 0.117859 Mg\n0.132141 0.867859 0.867859 Mg\n0.867859 0.132141 0.132141 Mg\n0.382141 0.117859 0.117859 Mg\n0.117859 0.382141 0.382141 Mg\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 2.4963973557645396,
"density_atomic": 0.04624324946605331,
"volume": 994.7397843174522,
"volume_molar": 13.022745653764646,
"formula_full": "Nd2 Mg40 Ni4",
"formula_reduced": "Nd(Mg10Ni)2",
"formula_anonymous": "AB2C20",
"energy": -99.86809904,
"energy_per_atom": -2.171045631304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.86809904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0842157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.947000Z",
"spacegroup": 227
},
{
"id": "mp-975521",
"created_at": "2022-09-04T14:48:24.943818Z",
"structure_string": "Nd1 Mg1 O3\n1.0\n3.908802 0.000000 0.000000\n0.000000 3.908802 0.000000\n0.000000 0.000000 3.908802\nNd Mg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"O"
],
"chemical_system": "Mg-Nd-O",
"density": 6.020972497082238,
"density_atomic": 0.0837218832420398,
"volume": 59.72154240182355,
"volume_molar": 7.193030694961798,
"formula_full": "Nd1 Mg1 O3",
"formula_reduced": "NdMgO3",
"formula_anonymous": "ABC3",
"energy": -35.40832071,
"energy_per_atom": -7.081664141999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.34732071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.779000Z",
"spacegroup": 221
},
{
"id": "mp-1209786",
"created_at": "2022-09-04T14:45:56.855942Z",
"structure_string": "Nd4 Mg2 Pt2 O12\n1.0\n5.763957 0.000000 0.000000\n0.000000 5.510877 0.000000\n0.000000 5.474014 7.895013\nNd Mg Pt O\n4 2 2 12\ndirect\n0.437743 0.233654 0.749535 Nd\n0.562257 0.766346 0.250465 Nd\n0.937743 0.766346 0.750465 Nd\n0.062257 0.233654 0.249535 Nd\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.032255 0.348518 0.751728 O\n0.967745 0.651482 0.248272 O\n0.532255 0.651482 0.748272 O\n0.467745 0.348518 0.251728 O\n0.704513 0.857934 0.946634 O\n0.295487 0.142066 0.053366 O\n0.204513 0.142066 0.553366 O\n0.795487 0.857934 0.446634 O\n0.200556 0.752186 0.948317 O\n0.799444 0.247814 0.051683 O\n0.700556 0.247814 0.551683 O\n0.299444 0.752186 0.448317 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Mg",
"Pt",
"O"
],
"chemical_system": "Mg-Nd-O-Pt",
"density": 7.997013268499665,
"density_atomic": 0.07975091895554803,
"volume": 250.78080932393644,
"volume_molar": 7.551186668277328,
"formula_full": "Nd4 Mg2 Pt2 O12",
"formula_reduced": "Nd2MgPtO6",
"formula_anonymous": "ABC2D6",
"energy": -151.03434597,
"energy_per_atom": -7.5517172985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.79034597,
"band_gap": 2.0683000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.523000Z",
"spacegroup": 14
},
{
"id": "mp-1234468",
"created_at": "2022-09-04T14:39:17.218899Z",
"structure_string": "Rb2 Nd2 Mg1 W4 O16\n1.0\n6.719197 0.094211 3.563456\n-1.601708 7.410281 3.537750\n0.109012 0.106512 7.541060\nRb Nd Mg W O\n2 2 1 4 16\ndirect\n0.797178 0.205531 0.751747 Rb\n0.209579 0.802879 0.238906 Rb\n0.258666 0.839879 0.702290 Nd\n0.738572 0.162420 0.286782 Nd\n0.076577 0.471840 0.054559 Mg\n0.687122 0.687312 0.801924 W\n0.689560 0.676339 0.305437 W\n0.334162 0.317397 0.203254 W\n0.314279 0.323760 0.702785 W\n0.608811 0.386246 0.451979 O\n0.262066 0.081649 0.780957 O\n0.043602 0.339836 0.901224 O\n0.399946 0.080800 0.345248 O\n0.746224 0.620249 0.568006 O\n0.385655 0.274538 0.926965 O\n0.609650 0.903571 0.655182 O\n0.381501 0.605919 0.559400 O\n0.033783 0.241983 0.309387 O\n0.754382 0.921884 0.210356 O\n0.353740 0.579576 0.971740 O\n0.971613 0.674681 0.082884 O\n0.248335 0.368307 0.451738 O\n0.610774 0.719201 0.069657 O\n0.959753 0.772306 0.680238 O\n0.641133 0.416896 0.023072 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Nd-O-Rb-W",
"density": 6.608732155076586,
"density_atomic": 0.0674520198918071,
"volume": 370.63382297668693,
"volume_molar": 8.928036209530124,
"formula_full": "Rb2 Nd2 Mg1 W4 O16",
"formula_reduced": "Rb2Nd2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -207.64257928000004,
"energy_per_atom": -8.305703171200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.89857928,
"band_gap": 1.9376,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.685000Z",
"spacegroup": 1
},
{
"id": "mp-1233448",
"created_at": "2022-09-04T14:46:55.740827Z",
"structure_string": "Rb2 Nd2 Mg1 W4 O16\n1.0\n6.726519 0.144216 3.528108\n-1.619467 7.205387 3.597963\n0.055203 0.152472 7.570977\nRb Nd Mg W O\n2 2 1 4 16\ndirect\n0.768686 0.135572 0.782538 Rb\n0.261840 0.875830 0.178198 Rb\n0.246737 0.800205 0.730480 Nd\n0.750731 0.201048 0.257793 Nd\n0.007739 0.519334 0.609539 Mg\n0.679928 0.688450 0.810240 W\n0.706291 0.672589 0.304746 W\n0.301898 0.318378 0.194922 W\n0.308208 0.318588 0.692261 W\n0.617813 0.387837 0.445162 O\n0.260014 0.069293 0.777008 O\n0.020252 0.330370 0.879194 O\n0.367301 0.097716 0.360566 O\n0.771943 0.605693 0.559091 O\n0.372589 0.268370 0.942517 O\n0.627363 0.914894 0.643921 O\n0.391547 0.607410 0.550413 O\n0.029409 0.237462 0.311541 O\n0.722876 0.918613 0.242038 O\n0.357619 0.588624 0.978349 O\n0.971437 0.678605 0.112347 O\n0.219902 0.395227 0.441481 O\n0.632903 0.731862 0.071816 O\n0.980912 0.731171 0.681694 O\n0.624064 0.415192 0.031432 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Nd-O-Rb-W",
"density": 6.751876848345991,
"density_atomic": 0.06891302609863266,
"volume": 362.77611672745917,
"volume_molar": 8.738755357195798,
"formula_full": "Rb2 Nd2 Mg1 W4 O16",
"formula_reduced": "Rb2Nd2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.84459845,
"energy_per_atom": -8.353783938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.10059845,
"band_gap": 2.0532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.329000Z",
"spacegroup": 1
}
]
}