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=-formation_energy&page=1733",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=1731",
"results": [
{
"id": "mp-729788",
"created_at": "2022-09-04T14:39:05.486246Z",
"structure_string": "La2 Cl2 O4\n1.0\n3.574940 0.000000 0.000000\n0.000000 6.868661 0.000000\n0.000000 1.192837 6.978340\nLa Cl O\n2 2 4\ndirect\n0.000000 0.867715 0.288091 La\n0.000000 0.132285 0.711909 La\n0.500000 0.561719 0.248961 Cl\n0.500000 0.438281 0.751039 Cl\n0.500000 0.039342 0.091568 O\n0.500000 0.960658 0.908432 O\n0.500000 0.890927 0.540424 O\n0.500000 0.109073 0.459576 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Cl",
"O"
],
"chemical_system": "Cl-La-O",
"density": 3.999501847854005,
"density_atomic": 0.04668711328848338,
"volume": 171.35349428368735,
"volume_molar": 12.898935778677759,
"formula_full": "La2 Cl2 O4",
"formula_reduced": "LaClO2",
"formula_anonymous": "ABC2",
"energy": -52.64640144,
"energy_per_atom": -6.58080018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.55840144,
"band_gap": 2.5121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.502000Z",
"spacegroup": 10
},
{
"id": "mp-505513",
"created_at": "2022-09-04T14:39:05.489650Z",
"structure_string": "Nd4 Re16 Si8\n1.0\n4.157414 0.000000 0.000000\n0.000000 7.375711 0.000000\n0.000000 0.000000 15.482598\nNd Re Si\n4 16 8\ndirect\n0.000000 0.576635 0.118470 Nd\n0.000000 0.423365 0.881530 Nd\n0.500000 0.076635 0.381530 Nd\n0.500000 0.923365 0.618470 Nd\n0.000000 0.137911 0.051993 Re\n0.000000 0.862089 0.948007 Re\n0.500000 0.637911 0.448007 Re\n0.500000 0.362089 0.551993 Re\n0.000000 0.730491 0.321387 Re\n0.000000 0.269509 0.678613 Re\n0.500000 0.230491 0.178613 Re\n0.500000 0.769509 0.821387 Re\n0.000000 0.430747 0.417884 Re\n0.000000 0.569253 0.582116 Re\n0.500000 0.930747 0.082116 Re\n0.500000 0.069253 0.917884 Re\n0.000000 0.986628 0.206101 Re\n0.000000 0.013372 0.793899 Re\n0.500000 0.486628 0.293899 Re\n0.500000 0.513372 0.706101 Re\n0.000000 0.827638 0.476119 Si\n0.000000 0.172362 0.523881 Si\n0.500000 0.327638 0.023881 Si\n0.500000 0.672362 0.976119 Si\n0.000000 0.288309 0.272863 Si\n0.000000 0.711691 0.727137 Si\n0.500000 0.788309 0.227137 Si\n0.500000 0.211691 0.772863 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"Re",
"Si"
],
"chemical_system": "Nd-Re-Si",
"density": 13.224541882292565,
"density_atomic": 0.058977590805352455,
"volume": 474.7565917436371,
"volume_molar": 10.210896507921557,
"formula_full": "Nd4 Re16 Si8",
"formula_reduced": "Nd(Re2Si)2",
"formula_anonymous": "AB2C4",
"energy": -273.58701327,
"energy_per_atom": -9.770964759642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.15501327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.698000Z",
"spacegroup": 58
},
{
"id": "mp-1078458",
"created_at": "2022-09-04T14:39:05.494059Z",
"structure_string": "Cr2 Fe2 O6\n1.0\n-2.550251 -4.417238 -0.000034\n5.100632 -0.000060 0.000032\n2.550323 1.472412 4.604974\nCr Fe O\n2 2 6\ndirect\n0.653332 0.346666 0.959995 Cr\n0.346667 0.653336 0.040005 Cr\n0.856804 0.143192 0.570436 Fe\n0.143196 0.856810 0.429564 Fe\n0.446892 0.254788 0.246383 O\n0.054291 0.553125 0.246390 O\n0.745186 0.945689 0.246408 O\n0.553108 0.745202 0.753616 O\n0.945710 0.446878 0.753610 O\n0.254813 0.054315 0.753593 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.988307691155707,
"density_atomic": 0.09638227032818923,
"volume": 103.75352194910134,
"volume_molar": 6.248183135232378,
"formula_full": "Cr2 Fe2 O6",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -86.20241222000001,
"energy_per_atom": -8.620241222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.57041222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.221000Z",
"spacegroup": 148
},
{
"id": "mp-1331066",
"created_at": "2022-09-04T14:39:05.592317Z",
"structure_string": "K3 Re1 C4 N4 O2\n1.0\n6.989300 0.000000 0.000000\n-2.849285 6.809516 0.000000\n-1.630810 -3.657709 7.488609\nK Re C N O\n3 1 4 4 2\ndirect\n0.404014 0.745978 0.875846 K\n0.595986 0.254022 0.124154 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.639755 0.816296 0.135952 C\n0.915598 0.906379 0.322278 C\n0.084402 0.093621 0.677722 C\n0.360245 0.183704 0.864048 C\n0.882103 0.989159 0.771529 N\n0.440045 0.699028 0.207263 N\n0.117897 0.010841 0.228471 N\n0.559955 0.300972 0.792737 N\n0.012289 0.758405 0.011718 O\n0.987711 0.241595 0.988282 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"K",
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-K-N-O-Re",
"density": 2.047983043387119,
"density_atomic": 0.03928049513783241,
"volume": 356.4109859327133,
"volume_molar": 15.331122326408424,
"formula_full": "K3 Re1 C4 N4 O2",
"formula_reduced": "K3ReC4(N2O)2",
"formula_anonymous": "AB2C3D4E4",
"energy": -74.55609908,
"energy_per_atom": -5.325435648571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.73809908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.856000Z",
"spacegroup": 2
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
},
{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.244923546966088,
"density_atomic": 0.09170584537620402,
"volume": 152.66202435153323,
"volume_molar": 6.566801423939149,
"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -100.2046983,
"energy_per_atom": -7.15747845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.6846983,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.458000Z",
"spacegroup": 166
},
{
"id": "mp-19327",
"created_at": "2022-09-04T14:39:05.501617Z",
"structure_string": "Lu4 Ni4 O12\n1.0\n5.101045 0.000000 0.000000\n0.000000 5.629498 0.000000\n0.000000 0.000000 7.318465\nLu Ni O\n4 4 12\ndirect\n0.527141 0.587162 0.250000 Lu\n0.972859 0.087162 0.250000 Lu\n0.472859 0.412838 0.750000 Lu\n0.027141 0.912838 0.750000 Lu\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.379341 0.961331 0.250000 O\n0.120659 0.461331 0.250000 O\n0.620659 0.038669 0.750000 O\n0.879341 0.538669 0.750000 O\n0.805719 0.814613 0.058179 O\n0.694281 0.314613 0.441821 O\n0.194281 0.185387 0.558179 O\n0.305719 0.685387 0.941821 O\n0.194281 0.185387 0.941821 O\n0.305719 0.685387 0.558179 O\n0.805719 0.814613 0.441821 O\n0.694281 0.314613 0.058179 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"O"
],
"chemical_system": "Lu-Ni-O",
"density": 8.901911675674958,
"density_atomic": 0.09516585888470659,
"volume": 210.1594020627712,
"volume_molar": 6.328047506297212,
"formula_full": "Lu4 Ni4 O12",
"formula_reduced": "LuNiO3",
"formula_anonymous": "ABC3",
"energy": -151.29204781,
"energy_per_atom": -7.564602390500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.88404781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0227036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.910000Z",
"spacegroup": 62
},
{
"id": "mp-727209",
"created_at": "2022-09-04T14:39:05.516517Z",
"structure_string": "Ba2 Al2 O10\n1.0\n-5.799773 0.000000 0.000000\n1.904606 6.306911 0.000000\n-0.004580 -1.552405 -6.703054\nBa Al O\n2 2 10\ndirect\n0.267678 0.039755 0.266177 Ba\n0.732322 0.960245 0.733823 Ba\n0.368319 0.359249 0.838278 Al\n0.631681 0.640751 0.161722 Al\n0.135202 0.256671 0.001175 O\n0.864798 0.743329 0.998825 O\n0.174534 0.294432 0.604129 O\n0.825466 0.705568 0.395871 O\n0.545896 0.273706 0.631695 O\n0.454104 0.726294 0.368305 O\n0.239852 0.033803 0.734116 O\n0.760148 0.966197 0.265884 O\n0.462368 0.657027 0.931680 O\n0.537632 0.342973 0.068320 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.3091159855622263,
"density_atomic": 0.05709888389806638,
"volume": 245.1886804826688,
"volume_molar": 10.546862475894974,
"formula_full": "Ba2 Al2 O10",
"formula_reduced": "BaAlO5",
"formula_anonymous": "ABC5",
"energy": -85.15431058,
"energy_per_atom": -6.0824507557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.28431058,
"band_gap": 0.9824,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.110000Z",
"spacegroup": 2
},
{
"id": "mp-1188179",
"created_at": "2022-09-04T14:39:05.530040Z",
"structure_string": "Er4 Al6 Ge8\n1.0\n2.998809 -7.359926 0.000000\n2.998809 7.359926 0.000000\n0.000000 0.000000 7.867614\nEr Al Ge\n4 6 8\ndirect\n0.113766 0.886234 0.417892 Er\n0.886234 0.113766 0.582108 Er\n0.386234 0.613766 0.917892 Er\n0.613766 0.386234 0.082108 Er\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.032667 0.467333 0.250000 Al\n0.467333 0.032667 0.750000 Al\n0.967333 0.532667 0.750000 Al\n0.532667 0.967333 0.250000 Al\n0.204361 0.295639 0.250000 Ge\n0.295639 0.204361 0.750000 Ge\n0.795639 0.704361 0.750000 Ge\n0.704361 0.795639 0.250000 Ge\n0.184497 0.815503 0.051555 Ge\n0.815503 0.184497 0.948445 Ge\n0.315503 0.684497 0.551555 Ge\n0.684497 0.315503 0.448445 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Al",
"Ge"
],
"chemical_system": "Al-Er-Ge",
"density": 6.751533276963207,
"density_atomic": 0.05182952296352281,
"volume": 347.29241117399926,
"volume_molar": 11.619132138720113,
"formula_full": "Er4 Al6 Ge8",
"formula_reduced": "Er2Al3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -85.14517064,
"energy_per_atom": -4.730287257777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.14517064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.865000Z",
"spacegroup": 64
},
{
"id": "mp-1097392",
"created_at": "2022-09-04T14:39:05.542122Z",
"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Tc"
],
"chemical_system": "Hf-Mn-Tc",
"density": 1.0061081565427166,
"density_atomic": 0.004752861758856319,
"volume": 841.5982208080296,
"volume_molar": 126.70557372678789,
"formula_full": "Hf2 Mn1 Tc1",
"formula_reduced": "Hf2MnTc",
"formula_anonymous": "ABC2",
"energy": -25.10938888,
"energy_per_atom": -6.27734722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.10938888,
"band_gap": 0.0381,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9990286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.635000Z",
"spacegroup": 71
},
{
"id": "mp-7790",
"created_at": "2022-09-04T14:39:05.600352Z",
"structure_string": "Ti4 N2\n1.0\n-2.075741 2.075741 4.440090\n2.075741 -2.075741 4.440090\n2.075741 2.075741 -4.440090\nTi N\n4 2\ndirect\n0.481235 0.981235 0.500000 Ti\n0.731235 0.731235 0.000000 Ti\n0.018765 0.518765 0.500000 Ti\n0.268765 0.268765 0.000000 Ti\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"N"
],
"chemical_system": "N-Ti",
"density": 4.762650662323733,
"density_atomic": 0.07840669693869023,
"volume": 76.52407554793021,
"volume_molar": 7.6806459079751646,
"formula_full": "Ti4 N2",
"formula_reduced": "Ti2N",
"formula_anonymous": "AB2",
"energy": -56.79383695,
"energy_per_atom": -9.465639491666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.07183695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.915000Z",
"spacegroup": 141
},
{
"id": "mp-1179324",
"created_at": "2022-09-04T14:39:05.633674Z",
"structure_string": "Ti6 V4 O18\n1.0\n2.710372 9.288198 0.000000\n-2.710372 9.288198 0.000000\n0.000000 1.245984 6.800675\nTi V O\n6 4 18\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.117938 0.278988 0.464547 Ti\n0.721012 0.882062 0.035453 Ti\n0.882062 0.721012 0.535453 Ti\n0.278988 0.117938 0.964547 Ti\n0.610767 0.535225 0.610881 V\n0.464775 0.389233 0.889119 V\n0.389233 0.464775 0.389119 V\n0.535225 0.610767 0.110881 V\n0.959656 0.223573 0.512502 O\n0.776427 0.040344 0.987498 O\n0.040344 0.776427 0.487498 O\n0.223573 0.959656 0.012502 O\n0.793770 0.591661 0.564241 O\n0.408339 0.206230 0.935759 O\n0.206230 0.408339 0.435759 O\n0.591661 0.793770 0.064241 O\n0.613462 0.300624 0.612762 O\n0.699376 0.386538 0.887238 O\n0.386538 0.699376 0.387238 O\n0.300624 0.613462 0.112762 O\n0.906599 0.702129 0.808344 O\n0.297871 0.093401 0.691656 O\n0.093401 0.297871 0.191656 O\n0.702129 0.906599 0.308344 O\n0.185383 0.814617 0.750000 O\n0.814617 0.185383 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.7776377534605126,
"density_atomic": 0.08177407646861103,
"volume": 342.40680187623764,
"volume_molar": 7.364364136000483,
"formula_full": "Ti6 V4 O18",
"formula_reduced": "Ti3V2O9",
"formula_anonymous": "A2B3C9",
"energy": -254.38598161,
"energy_per_atom": -9.085213628928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.21998161,
"band_gap": 1.5774,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9977657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.454000Z",
"spacegroup": 15
}
]
}