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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=116",
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"results": [
{
"id": "mp-18567",
"created_at": "2022-09-04T14:40:25.850809Z",
"structure_string": "Ca2 Zn22\n1.0\n-5.351768 5.351768 3.419245\n5.351768 -5.351768 3.419245\n5.351768 5.351768 -3.419245\nCa Zn\n2 22\ndirect\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.924471 0.597672 0.916007 Zn\n0.847672 0.431665 0.173201 Zn\n0.258465 0.674471 0.826799 Zn\n0.681665 0.008464 0.083993 Zn\n0.402328 0.075529 0.083993 Zn\n0.991536 0.318335 0.916007 Zn\n0.568335 0.152328 0.826799 Zn\n0.325529 0.741536 0.173201 Zn\n0.325529 0.152328 0.583993 Zn\n0.402328 0.318335 0.326799 Zn\n0.991536 0.075529 0.673201 Zn\n0.568335 0.741535 0.416007 Zn\n0.847672 0.674471 0.416007 Zn\n0.258465 0.431665 0.583993 Zn\n0.681665 0.597672 0.673201 Zn\n0.924471 0.008464 0.326799 Zn\n0.125000 0.875000 0.250000 Zn\n0.125000 0.375000 0.250000 Zn\n0.125000 0.875000 0.750000 Zn\n0.625000 0.875000 0.750000 Zn\n0.250000 0.750000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.439707331814604,
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"volume": 391.72813843868033,
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"formula_full": "Ca2 Zn22",
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"formula_anonymous": "AB11",
"energy": -35.68470992,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:49.558000Z",
"spacegroup": 141
},
{
"id": "mp-978273",
"created_at": "2022-09-04T14:43:45.662995Z",
"structure_string": "Mg3 Cd1\n1.0\n4.455417 0.000000 0.000000\n0.000000 4.455417 0.000000\n0.000000 0.000000 4.455417\nMg Cd\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 3.4795283302447966,
"density_atomic": 0.04522670189910376,
"volume": 88.44332732737398,
"volume_molar": 13.315454161205018,
"formula_full": "Mg3 Cd1",
"formula_reduced": "Mg3Cd",
"formula_anonymous": "AB3",
"energy": -5.94754866,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.94754866,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 5.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.279000Z",
"spacegroup": 221
},
{
"id": "mp-1096410",
"created_at": "2022-09-04T14:44:10.844962Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n-5.916129 6.170150 8.764958\n5.916129 -6.170150 8.764958\n5.916129 6.170150 -8.764958\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.254321 0.254321 Ag\n0.000000 0.745679 0.745679 Ag\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-La",
"density": 0.7204109344189086,
"density_atomic": 0.0031254805698477353,
"volume": 1279.803188856448,
"volume_molar": 192.67887370975984,
"formula_full": "La1 Ag2 Hg1",
"formula_reduced": "LaAg2Hg",
"formula_anonymous": "ABC2",
"energy": -5.94879255,
"energy_per_atom": -1.4871981375,
"energy_above_hull": null,
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"energy_uncorrected": -5.94879255,
"band_gap": 0.0,
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"total_magnetization": 1.2716342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.006000Z",
"spacegroup": 71
},
{
"id": "mp-1094438",
"created_at": "2022-09-04T14:42:38.509143Z",
"structure_string": "Mg4 Zn2\n1.0\n1.546306 -2.678281 0.000000\n1.546306 2.678281 0.000000\n0.000000 0.000000 14.582468\nMg Zn\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.316792 Mg\n0.666667 0.333333 0.000000 Mg\n0.666667 0.333333 0.683208 Mg\n0.000000 0.000000 0.158616 Zn\n0.000000 0.000000 0.841384 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 3.1350445138262915,
"density_atomic": 0.0496750875494052,
"volume": 120.78489029400498,
"volume_molar": 12.12306018386093,
"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy": -8.9253882,
"energy_per_atom": -1.4875647,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -8.9253882,
"band_gap": 0.0,
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"total_magnetization": 0.0006754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.686000Z",
"spacegroup": 187
},
{
"id": "mp-1094489",
"created_at": "2022-09-04T14:42:07.076809Z",
"structure_string": "Mg4 Zn2\n1.0\n1.554997 5.581139 0.000000\n-1.554997 5.581139 0.000000\n0.000000 2.030645 6.886748\nMg Zn\n4 2\ndirect\n0.142706 0.142706 0.963667 Mg\n0.530181 0.530181 0.683935 Mg\n0.469819 0.469819 0.316065 Mg\n0.857294 0.857294 0.036333 Mg\n0.803453 0.803453 0.638320 Zn\n0.196547 0.196547 0.361680 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 3.167814477147044,
"density_atomic": 0.050194330829610626,
"volume": 119.53541168558584,
"volume_molar": 11.99765124958578,
"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy": -8.92814748,
"energy_per_atom": -1.48802458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -8.92814748,
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"is_magnetic": false,
"total_magnetization": 0.0004766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.072000Z",
"spacegroup": 12
},
{
"id": "mp-1096201",
"created_at": "2022-09-04T14:47:27.299145Z",
"structure_string": "Mg2 Cd1 Ir1\n1.0\n-5.388597 6.264214 8.405292\n5.388597 -6.264214 8.405292\n5.388597 6.264214 -8.405292\nMg Cd Ir\n2 1 1\ndirect\n0.000000 0.267390 0.267390 Mg\n0.000000 0.732610 0.732610 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Mg",
"density": 0.516846318425487,
"density_atomic": 0.00352455996458103,
"volume": 1134.8934449113526,
"volume_molar": 170.8622018214368,
"formula_full": "Mg2 Cd1 Ir1",
"formula_reduced": "Mg2CdIr",
"formula_anonymous": "ABC2",
"energy": -5.95227434,
"energy_per_atom": -1.488068585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -5.95227434,
"band_gap": 0.0861,
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"is_magnetic": true,
"total_magnetization": 1.0000474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.982000Z",
"spacegroup": 71
},
{
"id": "mp-1094455",
"created_at": "2022-09-04T14:47:30.599698Z",
"structure_string": "Mg4 Zn2\n1.0\n1.565271 5.496127 0.000000\n-1.565271 5.496127 0.000000\n0.000000 1.505170 6.907765\nMg Zn\n4 2\ndirect\n0.004542 0.004542 0.006079 Mg\n0.335233 0.335233 0.340684 Mg\n0.658236 0.658236 0.657627 Mg\n0.280581 0.280581 0.939596 Mg\n0.610641 0.610641 0.281033 Zn\n0.944100 0.944100 0.608315 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 3.185975795314118,
"density_atomic": 0.05048209869573924,
"volume": 118.85401270978475,
"volume_molar": 11.929259907152547,
"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy": -8.93471894,
"energy_per_atom": -1.4891198233333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -8.93471894,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.801000Z",
"spacegroup": 8
},
{
"id": "mp-1017343",
"created_at": "2022-09-04T14:43:13.042077Z",
"structure_string": "Ba2 Na2 Mg12\n1.0\n5.386150 0.000000 0.000000\n0.000000 6.681113 0.000000\n0.000000 0.000000 12.869929\nBa Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.177702 Ba\n0.500000 0.000000 0.677702 Ba\n0.500000 0.000000 0.168715 Na\n0.500000 0.500000 0.668715 Na\n0.500000 0.253383 0.424446 Mg\n0.500000 0.746617 0.424446 Mg\n0.000000 0.758214 0.061530 Mg\n0.000000 0.241786 0.061530 Mg\n0.000000 0.000000 0.332447 Mg\n0.000000 0.500000 0.349180 Mg\n0.500000 0.753383 0.924446 Mg\n0.500000 0.246617 0.924446 Mg\n0.000000 0.258214 0.561530 Mg\n0.000000 0.741786 0.561530 Mg\n0.000000 0.500000 0.832447 Mg\n0.000000 0.000000 0.849180 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Mg"
],
"chemical_system": "Ba-Mg-Na",
"density": 2.1953580521971876,
"density_atomic": 0.03454749562007125,
"volume": 463.13053125345476,
"volume_molar": 17.431482809136774,
"formula_full": "Ba2 Na2 Mg12",
"formula_reduced": "BaNaMg6",
"formula_anonymous": "ABC6",
"energy": -23.84709748,
"energy_per_atom": -1.4904435925,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:01.859000Z",
"spacegroup": 38
},
{
"id": "mp-1026396",
"created_at": "2022-09-04T14:48:25.342530Z",
"structure_string": "K1 Li1 Mg14\n1.0\n6.619090 0.000000 0.000000\n-3.309545 5.732299 -0.000000\n-0.000000 0.000000 10.360707\nK Li Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 Li\n0.172780 0.836390 0.125000 Mg\n0.167120 0.833560 0.625000 Mg\n0.663610 0.327220 0.125000 Mg\n0.666440 0.332880 0.625000 Mg\n0.663610 0.836390 0.125000 Mg\n0.666440 0.833560 0.625000 Mg\n0.337211 0.162789 0.386354 Mg\n0.337211 0.162789 0.863646 Mg\n0.337211 0.674422 0.386354 Mg\n0.337211 0.674422 0.863646 Mg\n0.825578 0.162789 0.386354 Mg\n0.825578 0.162789 0.863646 Mg\n0.833333 0.666667 0.371173 Mg\n0.833333 0.666667 0.878827 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Li",
"Mg"
],
"chemical_system": "K-Li-Mg",
"density": 1.6318030752627362,
"density_atomic": 0.04070084904600145,
"volume": 393.11219237506003,
"volume_molar": 14.796105980967564,
"formula_full": "K1 Li1 Mg14",
"formula_reduced": "KLiMg14",
"formula_anonymous": "ABC14",
"energy": -23.86306307,
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"updated_at": "2021-11-28T01:39:41.899000Z",
"spacegroup": 187
},
{
"id": "mp-1096024",
"created_at": "2022-09-04T14:41:59.345155Z",
"structure_string": "La1 Mg1 In2\n1.0\n-5.908677 6.546388 9.290393\n5.908677 -6.546388 9.290393\n5.908677 6.546388 -9.290393\nLa Mg In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.247562 0.247562 In\n0.000000 0.752438 0.752438 In\n",
"nsites": 4,
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"elements": [
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"Mg",
"In"
],
"chemical_system": "In-La-Mg",
"density": 0.4538223533380215,
"density_atomic": 0.0027827482759669253,
"volume": 1437.427896208152,
"volume_molar": 216.40982808290408,
"formula_full": "La1 Mg1 In2",
"formula_reduced": "LaMgIn2",
"formula_anonymous": "ABC2",
"energy": -5.96633085,
"energy_per_atom": -1.4915827125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.354000Z",
"spacegroup": 71
},
{
"id": "mp-973601",
"created_at": "2022-09-04T14:48:00.571361Z",
"structure_string": "Hg1 I3\n1.0\n-2.257526 2.257526 8.465275\n2.257526 -2.257526 8.465275\n2.257526 2.257526 -8.465275\nHg I\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 I\n0.250000 0.750000 0.500000 I\n0.500000 0.500000 0.000000 I\n",
"nsites": 4,
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"elements": [
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"I"
],
"chemical_system": "Hg-I",
"density": 5.593522432287204,
"density_atomic": 0.023178931252505072,
"volume": 172.5705105392941,
"volume_molar": 25.981097637317315,
"formula_full": "Hg1 I3",
"formula_reduced": "HgI3",
"formula_anonymous": "AB3",
"energy": -5.9667719,
"energy_per_atom": -1.491692975,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:29.089000Z",
"spacegroup": 139
},
{
"id": "mp-1094448",
"created_at": "2022-09-04T14:41:11.616312Z",
"structure_string": "Mg4 Zn2\n1.0\n2.623970 -4.544849 0.000000\n2.623970 4.544849 0.000000\n0.000000 0.000000 4.984275\nMg Zn\n4 2\ndirect\n0.657795 0.000000 0.000000 Mg\n0.000000 0.657795 0.000000 Mg\n0.342205 0.342205 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Zn\n0.666667 0.333333 0.500000 Zn\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mg-Zn",
"density": 3.18526819575902,
"density_atomic": 0.05047088671144543,
"volume": 118.88041583860984,
"volume_molar": 11.931909963124031,
"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy": -8.95106249,
"energy_per_atom": -1.4918437483333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.487000Z",
"spacegroup": 189
}
]
}