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=energy_above_hull&page=12191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12189",
"results": [
{
"id": "mp-1219671",
"created_at": "2022-09-04T14:41:07.647989Z",
"structure_string": "Pu1 U1 N2\n1.0\n3.429740 0.000000 0.000000\n0.000000 3.429740 0.000000\n0.000000 0.000000 4.895565\nPu U N\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Pu\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pu",
"U",
"N"
],
"chemical_system": "N-Pu-U",
"density": 14.707202875298137,
"density_atomic": 0.06945999905892482,
"volume": 57.58710126970619,
"volume_molar": 8.669940745163634,
"formula_full": "Pu1 U1 N2",
"formula_reduced": "PuUN2",
"formula_anonymous": "ABC2",
"energy": -48.11957177,
"energy_per_atom": -12.0298929425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.39757177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.942255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.490000Z",
"spacegroup": 123
},
{
"id": "mp-24066",
"created_at": "2022-09-04T14:41:07.648559Z",
"structure_string": "Sr2 H2 Cl2 O2\n1.0\n2.091293 -3.622225 0.000000\n2.091293 3.622225 0.000000\n0.000000 0.000000 10.079665\nSr H Cl O\n2 2 2 2\ndirect\n0.666667 0.333333 0.197224 Sr\n0.333333 0.666667 0.697224 Sr\n0.000000 0.000000 0.860250 H\n0.000000 0.000000 0.360250 H\n0.333333 0.666667 0.010616 Cl\n0.666667 0.333333 0.510616 Cl\n0.000000 0.000000 0.263410 O\n0.000000 0.000000 0.763410 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 3.0464207072686733,
"density_atomic": 0.05238700682677007,
"volume": 152.70962180477073,
"volume_molar": 11.495485473933684,
"formula_full": "Sr2 H2 Cl2 O2",
"formula_reduced": "SrHClO",
"formula_anonymous": "ABCD",
"energy": -43.43648336,
"energy_per_atom": -5.42956042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.83448336,
"band_gap": 4.9798,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.722000Z",
"spacegroup": 186
},
{
"id": "mp-1221959",
"created_at": "2022-09-04T14:41:07.653770Z",
"structure_string": "Mg2 Ti4 Mn2 O12\n1.0\n-2.575752 -4.461278 0.000938\n5.151461 0.000025 -0.001066\n2.573763 -1.487938 9.474771\nMg Ti Mn O\n2 4 2 12\ndirect\n0.322284 0.644524 0.033023 Mg\n0.822281 0.644535 0.533007 Mg\n0.572846 0.145799 0.281378 Ti\n0.072840 0.145818 0.781374 Ti\n0.927738 0.855329 0.216567 Ti\n0.427737 0.855320 0.716567 Ti\n0.679163 0.358420 0.961726 Mn\n0.179088 0.358401 0.461646 Mn\n0.303043 0.226211 0.133306 O\n0.803043 0.226220 0.633307 O\n0.923301 0.563895 0.132903 O\n0.423306 0.563889 0.632906 O\n0.640985 0.944120 0.132999 O\n0.140972 0.944105 0.633000 O\n0.193400 0.787921 0.369360 O\n0.693345 0.787912 0.869336 O\n0.594656 0.437388 0.369386 O\n0.094671 0.437400 0.869380 O\n0.842638 0.036372 0.369432 O\n0.342664 0.036422 0.869401 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Ti",
"density": 4.132666855097931,
"density_atomic": 0.09184479875578527,
"volume": 217.75865667885964,
"volume_molar": 6.556866411143035,
"formula_full": "Mg2 Ti4 Mn2 O12",
"formula_reduced": "MgTi2MnO6",
"formula_anonymous": "ABC2D6",
"energy": -175.659545,
"energy_per_atom": -8.78297725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.079545,
"band_gap": 2.4047000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.924000Z",
"spacegroup": 146
},
{
"id": "mp-765951",
"created_at": "2022-09-04T14:41:07.663545Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n2.590197 4.445956 0.042546\n-2.590242 4.445983 -0.042657\n1.569787 -0.000130 9.713525\nLi Mn O F\n8 4 8 4\ndirect\n0.792752 0.042767 0.625033 Li\n0.146037 0.396074 0.625033 Li\n0.290602 0.540619 0.125000 Li\n0.612554 0.862570 0.124993 Li\n0.669747 0.482733 0.873205 Li\n0.232707 0.919736 0.376796 Li\n0.381178 0.123646 0.880947 Li\n0.873709 0.631145 0.369082 Li\n0.477730 0.727541 0.624934 Mn\n0.930566 0.180653 0.125001 Mn\n0.014662 0.811179 0.870215 Mn\n0.561089 0.264613 0.379770 Mn\n0.383070 0.500150 0.750689 O\n0.250122 0.632989 0.499247 O\n0.527426 0.989898 0.500569 O\n0.739898 0.777419 0.749391 O\n0.673163 0.147056 0.990650 O\n0.897051 0.923126 0.259374 O\n0.266751 0.854928 0.001780 O\n0.604841 0.516786 0.248280 O\n0.884886 0.313681 0.501764 F\n0.063686 0.134861 0.748222 F\n0.981525 0.494283 0.006468 F\n0.244251 0.231545 0.243557 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5667642791950827,
"density_atomic": 0.10756159172653543,
"volume": 223.1279736080663,
"volume_molar": 5.5987836023389175,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -157.12224644999998,
"energy_per_atom": -6.546760268749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.10624645,
"band_gap": 0.5027000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.589000Z",
"spacegroup": 5
},
{
"id": "mp-1185084",
"created_at": "2022-09-04T14:41:07.672365Z",
"structure_string": "La1 Pt1 O3\n1.0\n4.089271 0.000000 0.000000\n0.000000 4.089271 0.000000\n0.000000 0.000000 4.089271\nLa Pt O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pt\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": [
"La",
"Pt",
"O"
],
"chemical_system": "La-O-Pt",
"density": 9.276000520339739,
"density_atomic": 0.07311935074059284,
"volume": 68.38135116569364,
"volume_molar": 8.236042441575945,
"formula_full": "La1 Pt1 O3",
"formula_reduced": "LaPtO3",
"formula_anonymous": "ABC3",
"energy": -35.93017981,
"energy_per_atom": -7.186035962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.86917981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.360000Z",
"spacegroup": 221
},
{
"id": "mp-1255006",
"created_at": "2022-09-04T14:41:07.676413Z",
"structure_string": "Al2 Sn4 O8\n1.0\n0.000000 4.611307 4.611307\n4.611307 0.000000 4.611307\n4.611307 4.611307 0.000000\nAl Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.864074 0.407778 0.864074 O\n0.842222 0.385926 0.385926 O\n0.385926 0.385926 0.842222 O\n0.385926 0.385926 0.385926 O\n0.407778 0.864074 0.864074 O\n0.385926 0.842222 0.385926 O\n0.864074 0.864074 0.407778 O\n0.864074 0.864074 0.864074 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Sn",
"O"
],
"chemical_system": "Al-O-Sn",
"density": 5.5613342380396835,
"density_atomic": 0.07138811759513947,
"volume": 196.11106822283273,
"volume_molar": 8.43577469594187,
"formula_full": "Al2 Sn4 O8",
"formula_reduced": "Al(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.39812061,
"energy_per_atom": -6.457008615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.90212061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.060000Z",
"spacegroup": 227
},
{
"id": "mp-20284",
"created_at": "2022-09-04T14:41:07.679108Z",
"structure_string": "Pd4 F8\n1.0\n5.369947 0.000000 0.000000\n0.000000 5.369947 0.000000\n0.000000 0.000000 5.369947\nPd F\n4 8\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.342827 0.157173 0.842827 F\n0.157173 0.842827 0.342827 F\n0.842827 0.342827 0.157173 F\n0.657173 0.657173 0.657173 F\n0.342827 0.342827 0.342827 F\n0.157173 0.657173 0.842827 F\n0.842827 0.157173 0.657173 F\n0.657173 0.842827 0.157173 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pd",
"F"
],
"chemical_system": "F-Pd",
"density": 6.194650770601899,
"density_atomic": 0.07749456557536563,
"volume": 154.8495679781528,
"volume_molar": 7.77104912491354,
"formula_full": "Pd4 F8",
"formula_reduced": "PdF2",
"formula_anonymous": "AB2",
"energy": -52.34385472,
"energy_per_atom": -4.361987893333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.64785472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0496429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.343000Z",
"spacegroup": 205
},
{
"id": "mp-769631",
"created_at": "2022-09-04T14:41:07.686679Z",
"structure_string": "Li2 Mn3 Ni1 O8\n1.0\n-4.179225 4.179225 -0.057836\n4.179225 -0.057836 4.179225\n4.121391 4.121391 0.000000\nLi Mn Ni O\n2 3 1 8\ndirect\n0.119781 0.260439 0.119781 Li\n0.880219 0.739561 0.880219 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Ni\n0.746490 0.463128 0.290382 O\n0.736983 0.026034 0.736983 O\n0.290382 0.007022 0.746490 O\n0.746490 0.463128 0.746490 O\n0.253510 0.536872 0.253510 O\n0.709618 0.992978 0.253510 O\n0.263017 0.973966 0.263017 O\n0.253510 0.536872 0.709618 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.244158415511988,
"density_atomic": 0.09793098541103018,
"volume": 142.95781811282734,
"volume_molar": 6.149372167270885,
"formula_full": "Li2 Mn3 Ni1 O8",
"formula_reduced": "Li2Mn3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -103.73224549,
"energy_per_atom": -7.409446106428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.69124549,
"band_gap": 0.3090999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0005411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.790000Z",
"spacegroup": 166
},
{
"id": "mp-707811",
"created_at": "2022-09-04T14:41:07.690961Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n7.608249 0.000000 0.000000\n0.000000 6.871552 0.000000\n0.000000 4.589124 10.500277\nZr H N O F\n4 24 4 4 20\ndirect\n0.558138 0.721354 0.543725 Zr\n0.941862 0.721354 0.043725 Zr\n0.441862 0.278646 0.456275 Zr\n0.058138 0.278646 0.956275 Zr\n0.453594 0.463248 0.807106 H\n0.046406 0.463248 0.307106 H\n0.546406 0.536752 0.192894 H\n0.953594 0.536752 0.692894 H\n0.657826 0.502484 0.807644 H\n0.842174 0.502484 0.307644 H\n0.342174 0.497516 0.192356 H\n0.157826 0.497516 0.692356 H\n0.065875 0.833781 0.295174 H\n0.434125 0.833781 0.795174 H\n0.934125 0.166219 0.704826 H\n0.565875 0.166219 0.204826 H\n0.935997 0.884046 0.394041 H\n0.564003 0.884046 0.894041 H\n0.064003 0.115954 0.605959 H\n0.435997 0.115954 0.105959 H\n0.151977 0.823224 0.434442 H\n0.348023 0.823224 0.934442 H\n0.848023 0.176776 0.565558 H\n0.651977 0.176776 0.065558 H\n0.101848 0.057057 0.318447 H\n0.398152 0.057057 0.818447 H\n0.898152 0.942943 0.681553 H\n0.601848 0.942943 0.181553 H\n0.064778 0.900395 0.361352 N\n0.435222 0.900395 0.861352 N\n0.935222 0.099605 0.638648 N\n0.564778 0.099605 0.138648 N\n0.546898 0.571346 0.765327 O\n0.953102 0.571346 0.265327 O\n0.453102 0.428654 0.234673 O\n0.046898 0.428654 0.734673 O\n0.571102 0.988662 0.596695 F\n0.928898 0.988662 0.096695 F\n0.428898 0.011338 0.403305 F\n0.071102 0.011338 0.903305 F\n0.297382 0.691915 0.600677 F\n0.202618 0.691915 0.100677 F\n0.702618 0.308085 0.399323 F\n0.797382 0.308085 0.899323 F\n0.816897 0.713416 0.611256 F\n0.683103 0.713416 0.111256 F\n0.183103 0.286584 0.388744 F\n0.316897 0.286584 0.888744 F\n0.708239 0.807913 0.383667 F\n0.791761 0.807913 0.883667 F\n0.291761 0.192087 0.616333 F\n0.208239 0.192087 0.116333 F\n0.598243 0.396352 0.587729 F\n0.901757 0.396352 0.087729 F\n0.401757 0.603648 0.412271 F\n0.098243 0.603648 0.912271 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zr",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zr",
"density": 2.689361297007785,
"density_atomic": 0.10201116703859395,
"volume": 548.9595073332853,
"volume_molar": 5.9034132583951715,
"formula_full": "Zr4 H24 N4 O4 F20",
"formula_reduced": "ZrH6NOF5",
"formula_anonymous": "ABCD5E6",
"energy": -328.97730271,
"energy_per_atom": -5.8745946912500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.54530271,
"band_gap": 5.4664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.513000Z",
"spacegroup": 14
},
{
"id": "mp-1235052",
"created_at": "2022-09-04T14:41:07.691904Z",
"structure_string": "Li1 Al2 V4 O8\n1.0\n5.153113 -0.012999 -2.967457\n-3.394465 4.827865 0.037027\n0.038389 0.109856 6.020880\nLi Al V O\n1 2 4 8\ndirect\n0.500003 0.499999 0.000003 Li\n0.999998 0.999999 0.999997 Al\n0.500006 0.000001 0.000001 Al\n0.499992 0.999986 0.499992 V\n0.500006 0.499990 0.500010 V\n0.000021 0.500014 0.000020 V\n0.999998 0.499993 0.500007 V\n0.998687 0.754701 0.215660 O\n0.526523 0.773352 0.780044 O\n0.471293 0.754271 0.215241 O\n0.027375 0.774364 0.780729 O\n0.528733 0.245724 0.784762 O\n0.473474 0.226635 0.219952 O\n0.972643 0.225642 0.219288 O\n0.001296 0.245295 0.784339 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 4.3135325257993316,
"density_atomic": 0.09923222739764154,
"volume": 151.16056943771179,
"volume_molar": 6.068734843437697,
"formula_full": "Li1 Al2 V4 O8",
"formula_reduced": "LiAl2V4O8",
"formula_anonymous": "AB2C4D8",
"energy": -122.71196563,
"energy_per_atom": -8.180797708666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.41596563,
"band_gap": 0.9255999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9982214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.039000Z",
"spacegroup": 12
},
{
"id": "mp-9344",
"created_at": "2022-09-04T14:41:07.704990Z",
"structure_string": "Ti2 Tl2 Cu2 Te6\n1.0\n3.980349 0.000000 0.000000\n0.000000 8.704829 0.000000\n0.000000 4.203154 9.703407\nTi Tl Cu Te\n2 2 2 6\ndirect\n0.250000 0.711114 0.822257 Ti\n0.750000 0.288886 0.177743 Ti\n0.250000 0.283499 0.716361 Tl\n0.750000 0.716501 0.283639 Tl\n0.250000 0.079723 0.399513 Cu\n0.750000 0.920277 0.600487 Cu\n0.750000 0.922090 0.845723 Te\n0.250000 0.077910 0.154277 Te\n0.250000 0.749106 0.556211 Te\n0.750000 0.250894 0.443789 Te\n0.750000 0.456100 0.881800 Te\n0.250000 0.543900 0.118200 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ti",
"Tl",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-Ti-Tl",
"density": 6.900804584038706,
"density_atomic": 0.035692387643646926,
"volume": 336.20614344459364,
"volume_molar": 16.872339335000788,
"formula_full": "Ti2 Tl2 Cu2 Te6",
"formula_reduced": "TiTlCuTe3",
"formula_anonymous": "ABCD3",
"energy": -55.68389357,
"energy_per_atom": -4.6403244641666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.15189357,
"band_gap": 0.0178999999999991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.765000Z",
"spacegroup": 11
},
{
"id": "mp-5399",
"created_at": "2022-09-04T14:41:07.708735Z",
"structure_string": "Tb1 Fe2 Si2\n1.0\n-1.987003 1.987003 4.771671\n1.987003 -1.987003 4.771671\n1.987003 1.987003 -4.771671\nTb Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.635182 0.635182 0.000000 Si\n0.364818 0.364818 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tb",
"density": 7.200878382217212,
"density_atomic": 0.06635023652049579,
"volume": 75.35768163321444,
"volume_molar": 9.07629132284968,
"formula_full": "Tb1 Fe2 Si2",
"formula_reduced": "Tb(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -35.65634231,
"energy_per_atom": -7.1312684619999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.79834231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0620101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.340000Z",
"spacegroup": 139
}
]
}