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=id&page=11468",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11466",
"results": [
{
"id": "mp-8037",
"created_at": "2022-09-04T14:43:49.496686Z",
"structure_string": "Ba1 Th1 O3\n1.0\n4.600115 0.000000 0.000000\n0.000000 4.600115 0.000000\n0.000000 0.000000 4.600115\nBa Th O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Th\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Th",
"O"
],
"chemical_system": "Ba-O-Th",
"density": 7.119627087536885,
"density_atomic": 0.05136460321719836,
"volume": 97.34330038250651,
"volume_molar": 11.72430113892832,
"formula_full": "Ba1 Th1 O3",
"formula_reduced": "BaThO3",
"formula_anonymous": "ABC3",
"energy": -42.63504996,
"energy_per_atom": -8.527009992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.57404996000001,
"band_gap": 3.2033000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.389000Z",
"spacegroup": 221
},
{
"id": "mp-803707",
"created_at": "2022-09-04T14:41:31.826417Z",
"structure_string": "Li8 Cr8 O28\n1.0\n12.632829 0.000000 0.000000\n-0.594654 7.060862 0.000000\n-0.743030 -0.166437 6.430899\nLi Cr O\n8 8 28\ndirect\n0.347480 0.109323 0.850501 Li\n0.932424 0.153056 0.139181 Li\n0.699446 0.349557 0.748694 Li\n0.355420 0.392929 0.393891 Li\n0.644580 0.607071 0.606109 Li\n0.300554 0.650443 0.251306 Li\n0.067576 0.846944 0.860819 Li\n0.652520 0.890677 0.149499 Li\n0.851205 0.095087 0.681262 Cr\n0.434583 0.121074 0.298092 Cr\n0.222692 0.382523 0.922054 Cr\n0.827338 0.409970 0.309031 Cr\n0.172662 0.590030 0.690969 Cr\n0.777308 0.617477 0.077946 Cr\n0.565417 0.878926 0.701908 Cr\n0.148795 0.904913 0.318738 Cr\n0.293728 0.023602 0.428683 O\n0.035517 0.060917 0.819405 O\n0.636344 0.071821 0.197700 O\n0.686429 0.161794 0.806183 O\n0.950240 0.161129 0.512536 O\n0.276949 0.151551 0.131474 O\n0.501322 0.223535 0.447869 O\n0.049396 0.283668 0.961303 O\n0.405672 0.336465 0.792514 O\n0.031291 0.357954 0.380453 O\n0.698960 0.330710 0.146359 O\n0.671750 0.435329 0.489977 O\n0.083560 0.467992 0.789170 O\n0.319950 0.443778 0.121790 O\n0.680050 0.556222 0.878210 O\n0.916440 0.532008 0.210830 O\n0.328250 0.564671 0.510023 O\n0.301040 0.669290 0.853641 O\n0.968709 0.642046 0.619547 O\n0.594328 0.663535 0.207486 O\n0.950604 0.716332 0.038697 O\n0.498678 0.776465 0.552131 O\n0.723051 0.848449 0.868526 O\n0.049760 0.838871 0.487464 O\n0.313571 0.838206 0.193817 O\n0.363656 0.928179 0.802300 O\n0.964483 0.939083 0.180595 O\n0.706272 0.976398 0.571317 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.6617137903629473,
"density_atomic": 0.07670481848580489,
"volume": 573.6275877915376,
"volume_molar": 7.85105926704522,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -235.52694224,
"energy_per_atom": -5.352885050909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.29894224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9180497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.158000Z",
"spacegroup": 2
},
{
"id": "mp-8039",
"created_at": "2022-09-04T14:48:07.737535Z",
"structure_string": "Al1 F3\n1.0\n3.639829 0.000000 0.000000\n0.000000 3.639829 0.000000\n0.000000 0.000000 3.639829\nAl F\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.891779724992506,
"density_atomic": 0.08295012574367396,
"volume": 48.22174727450673,
"volume_molar": 7.259953744505647,
"formula_full": "Al1 F3",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -24.95885924,
"energy_per_atom": -6.23971481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.57285924,
"band_gap": 7.420299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.535000Z",
"spacegroup": 221
},
{
"id": "mp-804",
"created_at": "2022-09-04T14:44:26.521828Z",
"structure_string": "Ga2 N2\n1.0\n1.608145 -2.785389 0.000000\n1.608145 2.785389 0.000000\n0.000000 0.000000 5.239962\nGa N\n2 2\ndirect\n0.666667 0.333333 0.499120 Ga\n0.333333 0.666667 0.999120 Ga\n0.666667 0.333333 0.875880 N\n0.333333 0.666667 0.375880 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 5.923650599411056,
"density_atomic": 0.08521004550366143,
"volume": 46.9428220153705,
"volume_molar": 7.067407046204701,
"formula_full": "Ga2 N2",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -25.35644937,
"energy_per_atom": -6.3391123425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.63444937,
"band_gap": 1.7264999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.856000Z",
"spacegroup": 186
},
{
"id": "mp-804062",
"created_at": "2022-09-04T14:47:28.361129Z",
"structure_string": "Li4 Mn3 V1 O8\n1.0\n5.936260 0.000000 0.000000\n-0.044064 5.955231 0.000000\n-2.859761 -2.980365 4.349812\nLi Mn V O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.728022 0.744647 0.509210 O\n0.260284 0.745413 0.036701 O\n0.752978 0.213693 0.517910 O\n0.271978 0.255353 0.490790 O\n0.213178 0.272834 0.979876 O\n0.739716 0.254587 0.963299 O\n0.247022 0.786307 0.482090 O\n0.786822 0.727166 0.020124 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.011836676113292,
"density_atomic": 0.10404901404503604,
"volume": 153.77368201754072,
"volume_molar": 5.787792239331944,
"formula_full": "Li4 Mn3 V1 O8",
"formula_reduced": "Li4Mn3VO8",
"formula_anonymous": "AB3C4D8",
"energy": -117.54991816,
"energy_per_atom": -7.346869885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.34991816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.391000Z",
"spacegroup": 2
},
{
"id": "mp-8041",
"created_at": "2022-09-04T14:45:23.289310Z",
"structure_string": "Rb2 S1\n1.0\n0.000000 3.919218 3.919218\n3.919218 0.000000 3.919218\n3.919218 3.919218 0.000000\nRb S\n2 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Rb",
"S"
],
"chemical_system": "Rb-S",
"density": 2.7997429527932187,
"density_atomic": 0.02491684186061333,
"volume": 120.40049123328805,
"volume_molar": 24.16895685933356,
"formula_full": "Rb2 S1",
"formula_reduced": "Rb2S",
"formula_anonymous": "AB2",
"energy": -9.58071747,
"energy_per_atom": -3.1935724899999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.07771747,
"band_gap": 1.9632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.104000Z",
"spacegroup": 225
},
{
"id": "mp-804103",
"created_at": "2022-09-04T14:41:36.268751Z",
"structure_string": "Li16 Cr4 O20\n1.0\n8.869370 0.000000 0.000000\n-3.534420 8.185090 0.000000\n-0.562881 -0.884080 4.899090\nLi Cr O\n16 4 20\ndirect\n0.914628 0.515873 0.104456 Li\n0.802360 0.976822 0.199692 Li\n0.461780 0.745674 0.047931 Li\n0.356584 0.284371 0.156778 Li\n0.000000 0.000000 0.000000 Li\n0.594935 0.003479 0.395955 Li\n0.934975 0.214584 0.549763 Li\n0.839564 0.742287 0.642942 Li\n0.500000 0.500000 0.500000 Li\n0.160436 0.257713 0.357058 Li\n0.065025 0.785416 0.450237 Li\n0.405065 0.996521 0.604045 Li\n0.643416 0.715629 0.843222 Li\n0.538220 0.254326 0.952069 Li\n0.197640 0.023178 0.800308 Li\n0.085372 0.484127 0.895544 Li\n0.739435 0.477160 0.298987 Cr\n0.246535 0.787451 0.213647 Cr\n0.753465 0.212549 0.786353 Cr\n0.260565 0.522840 0.701013 Cr\n0.681058 0.608823 0.103180 O\n0.222958 0.894787 0.031332 O\n0.917933 0.367857 0.319782 O\n0.585309 0.178154 0.181212 O\n0.817652 0.829594 0.405045 O\n0.436175 0.659611 0.272401 O\n0.140530 0.436197 0.143070 O\n0.056587 0.870313 0.228933 O\n0.714506 0.398113 0.479048 O\n0.357219 0.086326 0.364381 O\n0.642781 0.913674 0.635619 O\n0.285494 0.601887 0.520952 O\n0.943413 0.129687 0.771067 O\n0.859470 0.563803 0.856930 O\n0.563825 0.340389 0.727599 O\n0.182348 0.170406 0.594955 O\n0.414691 0.821846 0.818788 O\n0.082067 0.632143 0.680218 O\n0.777042 0.105213 0.968668 O\n0.318942 0.391177 0.896820 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.983579453103694,
"density_atomic": 0.11246783674367812,
"volume": 355.6572363987291,
"volume_molar": 5.354544849764355,
"formula_full": "Li16 Cr4 O20",
"formula_reduced": "Li4CrO5",
"formula_anonymous": "AB4C5",
"energy": -157.12408098000003,
"energy_per_atom": -3.9281020245000007,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.38808098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7213548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.272000Z",
"spacegroup": 2
},
{
"id": "mp-804134",
"created_at": "2022-09-04T14:46:58.017833Z",
"structure_string": "Li5 Ni3 Sb2 O10\n1.0\n5.239860 0.000000 0.000000\n-1.096730 5.249298 0.000000\n-1.749478 -2.719328 7.232849\nLi Ni Sb O\n5 3 2 10\ndirect\n0.458301 0.115147 0.384500 Li\n0.803000 0.684049 0.808188 Li\n0.500000 0.500000 0.500000 Li\n0.197000 0.315951 0.191812 Li\n0.541699 0.884853 0.615500 Li\n0.000000 0.500000 0.000000 Ni\n0.909514 0.099147 0.897791 Ni\n0.090486 0.900853 0.102209 Ni\n0.702386 0.300774 0.702346 Sb\n0.297614 0.699226 0.297654 Sb\n0.382050 0.388394 0.835360 O\n0.470554 0.827794 0.938636 O\n0.027411 0.225615 0.552900 O\n0.736310 0.989193 0.245739 O\n0.128562 0.579720 0.656233 O\n0.871438 0.420280 0.343767 O\n0.263690 0.010807 0.754261 O\n0.972589 0.774385 0.447100 O\n0.529446 0.172206 0.061364 O\n0.617950 0.611606 0.164640 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb",
"density": 5.127418158420851,
"density_atomic": 0.10053092661055436,
"volume": 198.94375466643987,
"volume_molar": 5.990336469621039,
"formula_full": "Li5 Ni3 Sb2 O10",
"formula_reduced": "Li5Ni3(SbO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -65.58503178,
"energy_per_atom": -3.279251589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.70803178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3483312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.180000Z",
"spacegroup": 2
},
{
"id": "mp-8042",
"created_at": "2022-09-04T14:39:31.948284Z",
"structure_string": "Zr2 Ge2 O8\n1.0\n-2.463113 2.463113 5.366162\n2.463113 -2.463113 5.366162\n2.463113 2.463113 -5.366162\nZr Ge O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.564969 0.158793 0.060543 O\n0.254426 0.814969 0.906176 O\n0.908793 0.348250 0.093824 O\n0.098250 0.504426 0.939457 O\n0.651750 0.745574 0.560543 O\n0.841207 0.901750 0.406176 O\n0.495574 0.435031 0.593824 O\n0.185031 0.091207 0.439457 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"O"
],
"chemical_system": "Ge-O-Zr",
"density": 5.811092547836751,
"density_atomic": 0.09214861294194428,
"volume": 130.22442353592749,
"volume_molar": 6.535248407693435,
"formula_full": "Zr2 Ge2 O8",
"formula_reduced": "ZrGeO4",
"formula_anonymous": "ABC4",
"energy": -101.49819748,
"energy_per_atom": -8.458183123333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.00219748,
"band_gap": 3.5095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.678000Z",
"spacegroup": 88
},
{
"id": "mp-804269",
"created_at": "2022-09-04T14:41:50.599735Z",
"structure_string": "V6 O3 F15\n1.0\n5.421894 0.000000 0.000000\n-0.383556 7.584502 0.000000\n-2.480552 -3.795278 7.846732\nV O F\n6 3 15\ndirect\n0.008555 0.006967 0.995856 V\n0.018281 0.493674 0.007230 V\n0.042774 0.015370 0.660011 V\n0.955492 0.481746 0.682009 V\n0.994159 0.496091 0.337451 V\n0.994483 0.005753 0.330799 V\n0.519443 0.260878 0.852039 O\n0.479539 0.236059 0.535370 O\n0.076085 0.340184 0.133053 O\n0.517127 0.757619 0.797880 F\n0.092088 0.846895 0.602446 F\n0.908102 0.649872 0.869293 F\n0.094086 0.344957 0.470272 F\n0.902182 0.148302 0.734176 F\n0.097365 0.850300 0.931805 F\n0.904459 0.652633 0.198164 F\n0.098709 0.353575 0.798521 F\n0.901400 0.157281 0.062173 F\n0.483507 0.738976 0.476786 F\n0.501332 0.751135 0.133874 F\n0.095404 0.848959 0.267754 F\n0.914234 0.656259 0.528140 F\n0.903185 0.151509 0.399087 F\n0.498014 0.255008 0.195810 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.286449089446084,
"density_atomic": 0.07437797137278404,
"volume": 322.67618431956777,
"volume_molar": 8.096672507800593,
"formula_full": "V6 O3 F15",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -58.47443965,
"energy_per_atom": -2.4364349854166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.28343965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5798173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.074000Z",
"spacegroup": 1
},
{
"id": "mp-804341",
"created_at": "2022-09-04T14:44:26.432523Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.918553 0.000000 0.000000\n0.013462 5.974738 0.000000\n0.040572 0.052007 8.320110\nLi Cr O\n4 8 16\ndirect\n0.998860 0.000999 0.999411 Li\n0.997515 0.499031 0.750946 Li\n0.499646 0.002691 0.253283 Li\n0.503417 0.497467 0.499673 Li\n0.002136 0.247463 0.374650 Cr\n0.249647 0.501107 0.126084 Cr\n0.752637 0.000236 0.625016 Cr\n0.496657 0.754981 0.873959 Cr\n0.999334 0.751876 0.375122 Cr\n0.751207 0.502828 0.126133 Cr\n0.249735 0.997681 0.625208 Cr\n0.502889 0.251441 0.875980 Cr\n0.996870 0.222718 0.615282 O\n0.771021 0.002375 0.393601 O\n0.497020 0.725666 0.110330 O\n0.004938 0.282781 0.130326 O\n0.275242 0.502914 0.893505 O\n0.229482 0.502917 0.354498 O\n0.507934 0.767198 0.644575 O\n0.726891 0.996415 0.859761 O\n0.771484 0.497104 0.353363 O\n0.996400 0.718339 0.131024 O\n0.283999 0.993274 0.871295 O\n0.224510 0.997992 0.387099 O\n0.508585 0.215992 0.635635 O\n0.991965 0.779242 0.617181 O\n0.721745 0.511683 0.892378 O\n0.505864 0.286542 0.117904 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.949225169735404,
"density_atomic": 0.0951687919526477,
"volume": 294.21409503581503,
"volume_molar": 6.327852478148913,
"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -220.00823162,
"energy_per_atom": -7.857436843571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.02423162,
"band_gap": 0.2381999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.264371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.500000Z",
"spacegroup": 1
},
{
"id": "mp-8044",
"created_at": "2022-09-04T14:41:57.318508Z",
"structure_string": "V4 P2 C2\n1.0\n1.537086 -2.662312 0.000000\n1.537086 2.662312 0.000000\n0.000000 0.000000 10.896397\nV P C\n4 2 2\ndirect\n0.333333 0.666667 0.401822 V\n0.666667 0.333333 0.901822 V\n0.666667 0.333333 0.598178 V\n0.333333 0.666667 0.098178 V\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"P",
"C"
],
"chemical_system": "C-P-V",
"density": 5.394856713992068,
"density_atomic": 0.08970568290322821,
"volume": 89.18052615050219,
"volume_molar": 6.713221019114814,
"formula_full": "V4 P2 C2",
"formula_reduced": "V2PC",
"formula_anonymous": "ABC2",
"energy": -71.10665857,
"energy_per_atom": -8.88833232125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.10665857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0455402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.416000Z",
"spacegroup": 194
}
]
}