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=-decomposes_to&page=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10169",
"results": [
{
"id": "mp-1247189",
"created_at": "2022-09-04T14:41:00.071769Z",
"structure_string": "Mg2 Ti1 V3 S8\n1.0\n6.331393 0.005300 3.673882\n2.114996 5.860544 3.674262\n0.004451 0.003868 7.339951\nMg Ti V S\n2 1 3 8\ndirect\n0.874377 0.875901 0.874625 Mg\n0.125636 0.124103 0.125374 Mg\n0.499991 0.999992 0.500007 Ti\n0.499970 0.500045 0.499952 V\n0.500046 0.499988 0.999992 V\n0.999971 0.499976 0.500061 V\n0.740201 0.738532 0.740111 S\n0.259078 0.262478 0.718437 S\n0.262882 0.712942 0.262570 S\n0.718397 0.262562 0.259145 S\n0.737075 0.287066 0.737407 S\n0.281624 0.737417 0.740854 S\n0.259812 0.261471 0.259904 S\n0.740942 0.737524 0.281562 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"S"
],
"chemical_system": "Mg-S-Ti-V",
"density": 3.086708545296308,
"density_atomic": 0.05144904020847321,
"volume": 272.1139197790967,
"volume_molar": 11.70505948332192,
"formula_full": "Mg2 Ti1 V3 S8",
"formula_reduced": "Mg2TiV3S8",
"formula_anonymous": "AB2C3D8",
"energy": -90.54800538,
"energy_per_atom": -6.46771467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.52400538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.701000Z",
"spacegroup": 166
},
{
"id": "mp-765988",
"created_at": "2022-09-04T14:41:00.093900Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.318129 -0.005963 -0.041320\n2.570106 5.120938 4.729643\n-1.447091 -4.042338 9.603055\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.436490 0.143165 0.031794 Li\n0.436551 0.143197 0.531711 Li\n0.497262 0.505429 0.248020 V\n0.497377 0.505395 0.748038 V\n0.995361 0.996267 0.500439 Fe\n0.995420 0.995799 0.000584 Fe\n0.118134 0.230715 0.224284 P\n0.118144 0.230752 0.724293 P\n0.877041 0.773348 0.778308 P\n0.876967 0.773473 0.278316 P\n0.703383 0.344830 0.002148 H\n0.703319 0.344916 0.502015 H\n0.326458 0.667380 0.994152 H\n0.326436 0.667405 0.494113 H\n0.320093 0.719341 0.071269 O\n0.320101 0.719275 0.571262 O\n0.803428 0.373408 0.170832 O\n0.803469 0.373502 0.670700 O\n0.708657 0.638821 0.812743 O\n0.708202 0.639315 0.312615 O\n0.178033 0.081648 0.144001 O\n0.178223 0.081620 0.643976 O\n0.196748 0.124186 0.380056 O\n0.196715 0.124140 0.880046 O\n0.782979 0.894793 0.623878 O\n0.782988 0.894807 0.123875 O\n0.824179 0.920077 0.858479 O\n0.824310 0.920228 0.358446 O\n0.300472 0.352985 0.187729 O\n0.300500 0.353025 0.687746 O\n0.192158 0.630096 0.824682 O\n0.192107 0.630171 0.324645 O\n0.663569 0.280680 0.934604 O\n0.663539 0.280732 0.434513 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.085092660836715,
"density_atomic": 0.09353117501206852,
"volume": 363.5151594707637,
"volume_molar": 6.4386454668434885,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.41473885,
"energy_per_atom": -7.3945511426470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.76273885,
"band_gap": 1.7801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.166000Z",
"spacegroup": 1
},
{
"id": "mp-865497",
"created_at": "2022-09-04T14:41:00.342965Z",
"structure_string": "V2 Re1 Os1\n1.0\n0.000000 3.030913 3.030913\n3.030913 0.000000 3.030913\n3.030913 3.030913 0.000000\nV Re Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Re",
"Os"
],
"chemical_system": "Os-Re-V",
"density": 14.263208501520612,
"density_atomic": 0.07183061491475941,
"volume": 55.686562126006514,
"volume_molar": 8.383807889082403,
"formula_full": "V2 Re1 Os1",
"formula_reduced": "V2ReOs",
"formula_anonymous": "ABC2",
"energy": -43.1085359,
"energy_per_atom": -10.777133975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.1085359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0135654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.127000Z",
"spacegroup": 225
},
{
"id": "mp-26247",
"created_at": "2022-09-04T14:40:56.272685Z",
"structure_string": "Li10 Cu2 P4 O16\n1.0\n5.367791 0.000000 0.000000\n0.080091 6.191256 0.000000\n0.161076 0.067360 9.944522\nLi Cu P O\n10 2 4 16\ndirect\n0.838561 0.996523 0.750600 Li\n0.850839 0.006962 0.252807 Li\n0.674309 0.249030 0.508220 Li\n0.674922 0.758095 0.501556 Li\n0.668457 0.747193 0.999536 Li\n0.334329 0.752358 0.249803 Li\n0.323298 0.739698 0.748004 Li\n0.149759 0.501056 0.997255 Li\n0.158836 0.499479 0.500350 Li\n0.320386 0.247396 0.751299 Li\n0.653840 0.246542 0.009672 Cu\n0.371964 0.249522 0.237144 Cu\n0.165193 0.989741 0.991920 P\n0.834860 0.511713 0.253115 P\n0.176237 0.999699 0.499534 P\n0.821357 0.499505 0.744705 P\n0.313481 0.791855 0.047109 O\n0.311429 0.203741 0.552033 O\n0.899602 0.999868 0.550416 O\n0.169674 0.989492 0.836065 O\n0.681806 0.290247 0.791266 O\n0.893509 0.982993 0.049000 O\n0.180656 0.000745 0.342358 O\n0.314342 0.791538 0.550394 O\n0.689953 0.716646 0.302405 O\n0.680660 0.703817 0.799627 O\n0.108687 0.516180 0.301534 O\n0.830762 0.506094 0.096117 O\n0.822001 0.504980 0.588351 O\n0.094478 0.496036 0.796156 O\n0.710247 0.302910 0.312465 O\n0.281564 0.208345 0.037627 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.896045224512235,
"density_atomic": 0.09682593640583516,
"volume": 330.48996155199114,
"volume_molar": 6.219553338228371,
"formula_full": "Li10 Cu2 P4 O16",
"formula_reduced": "Li5Cu(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -208.83673799,
"energy_per_atom": -6.5261480621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.84473799,
"band_gap": 1.7933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.917000Z",
"spacegroup": 1
},
{
"id": "mp-1190181",
"created_at": "2022-09-04T14:40:56.272548Z",
"structure_string": "Sr3 Zn3 Te1 P2 O14\n1.0\n4.209586 -7.291217 0.000000\n4.209586 7.291217 0.000000\n0.000000 0.000000 5.241443\nSr Zn Te P O\n3 3 1 2 14\ndirect\n0.429784 0.429784 0.000000 Sr\n0.000000 0.570216 0.000000 Sr\n0.570216 0.000000 0.000000 Sr\n0.761477 0.761477 0.500000 Zn\n0.000000 0.238523 0.500000 Zn\n0.238523 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.454272 P\n0.666667 0.333333 0.545728 P\n0.907660 0.778807 0.209476 O\n0.871147 0.092340 0.209476 O\n0.221193 0.128853 0.209476 O\n0.128853 0.221193 0.790524 O\n0.092340 0.871147 0.790524 O\n0.778807 0.907660 0.790524 O\n0.333333 0.666667 0.748622 O\n0.666667 0.333333 0.251378 O\n0.514032 0.688644 0.336938 O\n0.174612 0.485968 0.336938 O\n0.311356 0.825388 0.336938 O\n0.825388 0.311356 0.663062 O\n0.485968 0.174612 0.663062 O\n0.688644 0.514032 0.663062 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Te",
"P",
"O"
],
"chemical_system": "O-P-Sr-Te-Zn",
"density": 4.503571215996367,
"density_atomic": 0.07148378877551231,
"volume": 321.7512724770255,
"volume_molar": 8.424484576372876,
"formula_full": "Sr3 Zn3 Te1 P2 O14",
"formula_reduced": "Sr3Zn3Te(PO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -152.77925138,
"energy_per_atom": -6.642576146956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.16125138,
"band_gap": 2.9354000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.274000Z",
"spacegroup": 150
},
{
"id": "mp-765579",
"created_at": "2022-09-04T14:40:56.283555Z",
"structure_string": "Li12 Fe4 P4 O20\n1.0\n4.980738 0.000000 0.000000\n0.000000 5.522067 0.000000\n0.000000 0.000000 15.909473\nLi Fe P O\n12 4 4 20\ndirect\n0.006092 0.659282 0.593445 Li\n0.006092 0.159282 0.906555 Li\n0.006503 0.669080 0.002924 Li\n0.006503 0.169080 0.497076 Li\n0.492642 0.330398 0.803898 Li\n0.492642 0.830398 0.696102 Li\n0.506092 0.340718 0.406555 Li\n0.506092 0.840718 0.093445 Li\n0.506503 0.330920 0.997076 Li\n0.506503 0.830920 0.502924 Li\n0.992642 0.169602 0.303898 Li\n0.992642 0.669602 0.196102 Li\n0.014435 0.168934 0.704805 Fe\n0.014435 0.668934 0.795195 Fe\n0.514435 0.331066 0.204805 Fe\n0.514435 0.831066 0.295195 Fe\n0.999364 0.165277 0.098086 P\n0.999364 0.665277 0.401914 P\n0.499364 0.334723 0.598086 P\n0.499364 0.834723 0.901914 P\n0.101853 0.331097 0.809621 O\n0.101853 0.831097 0.690379 O\n0.107191 0.310185 0.020839 O\n0.107191 0.810185 0.479161 O\n0.101467 0.399572 0.402176 O\n0.101467 0.899572 0.097824 O\n0.090172 0.294567 0.181543 O\n0.090172 0.794567 0.318457 O\n0.184079 0.331335 0.594771 O\n0.184079 0.831335 0.905229 O\n0.601853 0.168903 0.309621 O\n0.601853 0.668903 0.190379 O\n0.607191 0.189815 0.520839 O\n0.607191 0.689815 0.979161 O\n0.601467 0.100428 0.902176 O\n0.601467 0.600428 0.597824 O\n0.590172 0.205433 0.681543 O\n0.590172 0.705433 0.818457 O\n0.684079 0.168665 0.094771 O\n0.684079 0.668665 0.405229 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8482656006559637,
"density_atomic": 0.09141318239428459,
"volume": 437.57365133041156,
"volume_molar": 6.58782530294725,
"formula_full": "Li12 Fe4 P4 O20",
"formula_reduced": "Li3FePO5",
"formula_anonymous": "ABC3D5",
"energy": -274.95277188,
"energy_per_atom": -6.873819297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.18877188,
"band_gap": 2.9765,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.960000Z",
"spacegroup": 33
},
{
"id": "mp-1112286",
"created_at": "2022-09-04T14:40:56.285449Z",
"structure_string": "K2 Fe1 Ag1 F6\n1.0\n6.174699 0.000000 0.000000\n3.087350 5.347447 0.000000\n3.087350 1.782482 5.041621\nK Fe Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ag\n0.225202 0.774798 0.225202 F\n0.774798 0.774798 0.225202 F\n0.774798 0.225202 0.774798 F\n0.774798 0.225202 0.225202 F\n0.225202 0.774798 0.774798 F\n0.225202 0.225202 0.774798 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Fe",
"Ag",
"F"
],
"chemical_system": "Ag-F-Fe-K",
"density": 3.5501350765365385,
"density_atomic": 0.06007136832722882,
"volume": 166.46865684042118,
"volume_molar": 10.024976836211533,
"formula_full": "K2 Fe1 Ag1 F6",
"formula_reduced": "K2FeAgF6",
"formula_anonymous": "ABC2D6",
"energy": -50.61522312,
"energy_per_atom": -5.061522312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.58722312,
"band_gap": 2.1064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.220000Z",
"spacegroup": 225
},
{
"id": "mp-1198052",
"created_at": "2022-09-04T14:40:56.285492Z",
"structure_string": "Al3 P6 H6 O27\n1.0\n6.964456 -0.010992 2.500472\n2.188010 7.633097 3.725888\n0.158076 0.024016 9.270895\nAl P H O\n3 6 6 27\ndirect\n0.000000 0.000000 0.000000 Al\n0.792721 0.785322 0.562140 Al\n0.207280 0.214678 0.437860 Al\n0.926005 0.378344 0.725411 P\n0.073995 0.621656 0.274589 P\n0.918834 0.152259 0.277692 P\n0.081166 0.847741 0.722308 P\n0.435046 0.052890 0.724892 P\n0.564954 0.947110 0.275108 P\n0.156730 0.506266 0.667187 H\n0.843270 0.493734 0.332813 H\n0.625003 0.343107 0.298874 H\n0.374997 0.656893 0.701126 H\n0.647488 0.060897 0.839096 H\n0.352512 0.939103 0.160904 H\n0.115293 0.402026 0.748935 O\n0.884707 0.597974 0.251065 O\n0.980859 0.317025 0.578119 O\n0.019141 0.682975 0.421881 O\n0.762310 0.553099 0.696530 O\n0.237690 0.446901 0.303470 O\n0.863095 0.231765 0.880409 O\n0.136905 0.768235 0.119591 O\n0.049569 0.085745 0.135224 O\n0.950431 0.914255 0.864776 O\n0.032268 0.233346 0.321904 O\n0.967732 0.766654 0.678096 O\n0.734103 0.306253 0.212968 O\n0.265897 0.693747 0.787032 O\n0.838432 0.007492 0.424159 O\n0.161568 0.992508 0.575841 O\n0.571239 0.876500 0.706180 O\n0.428761 0.123500 0.293820 O\n0.384054 0.185978 0.560138 O\n0.615946 0.814022 0.439862 O\n0.557227 0.140031 0.764454 O\n0.442773 0.859969 0.235546 O\n0.253353 0.022106 0.864220 O\n0.746647 0.977894 0.135780 O\n0.500000 0.500000 0.500000 O\n0.616000 0.671294 0.020955 O\n0.384000 0.328706 0.979045 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.3907150602398097,
"density_atomic": 0.08579275943779732,
"volume": 489.5518022176619,
"volume_molar": 7.019404433967714,
"formula_full": "Al3 P6 H6 O27",
"formula_reduced": "AlP2H2O9",
"formula_anonymous": "AB2C2D9",
"energy": -283.11325516,
"energy_per_atom": -6.74079178952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.56425516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.820000Z",
"spacegroup": 2
},
{
"id": "mp-1100611",
"created_at": "2022-09-04T14:40:56.286713Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903544 0.000000 0.000000\n0.000000 10.210925 0.000000\n0.000000 3.417076 9.726372\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.992792 0.736870 Li\n0.500000 0.001553 0.266323 Li\n0.000000 0.748834 0.744901 Li\n0.000000 0.742103 0.263962 Li\n0.500000 0.504602 0.745494 Li\n0.500000 0.501244 0.248852 Li\n0.000000 0.257569 0.740345 Li\n0.000000 0.246133 0.257897 Li\n0.000000 0.002134 0.497453 Li\n0.000000 0.000184 0.999628 Mn\n0.500000 0.243174 0.496557 Mn\n0.500000 0.745006 0.000170 Co\n0.500000 0.766341 0.509174 Co\n0.000000 0.499706 0.000080 Co\n0.000000 0.504905 0.497535 Co\n0.500000 0.256706 0.999244 Co\n0.500000 0.110375 0.889862 O\n0.500000 0.136196 0.383319 O\n0.000000 0.878312 0.890048 O\n0.000000 0.862457 0.385798 O\n0.500000 0.619092 0.884923 O\n0.500000 0.613493 0.384201 O\n0.000000 0.369740 0.880513 O\n0.000000 0.362009 0.390214 O\n0.500000 0.865914 0.624648 O\n0.500000 0.890540 0.109152 O\n0.000000 0.630627 0.610728 O\n0.000000 0.627595 0.118044 O\n0.500000 0.375492 0.608819 O\n0.500000 0.380078 0.115379 O\n0.000000 0.140216 0.610995 O\n0.000000 0.124880 0.108871 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.16335938307309,
"density_atomic": 0.11097000473379622,
"volume": 288.36621280465994,
"volume_molar": 5.426818512305551,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.94796468,
"energy_per_atom": -6.49837389625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.42996468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6258403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.115000Z",
"spacegroup": 6
},
{
"id": "mp-1335844",
"created_at": "2022-09-04T14:40:59.021174Z",
"structure_string": "Zn3 Cu3 Hg12 As21 S36\n1.0\n9.332046 0.000000 0.000000\n-2.934222 9.097953 0.000000\n-1.968631 -4.711250 23.165212\nZn Cu Hg As S\n3 3 12 21 36\ndirect\n0.563273 0.065273 0.833042 Zn\n0.251953 0.750561 0.499976 Zn\n0.896763 0.408482 0.162245 Zn\n0.252603 0.992197 0.759142 Cu\n0.935645 0.673817 0.417019 Cu\n0.576471 0.326883 0.081606 Cu\n0.398169 0.644580 0.913807 Hg\n0.999639 0.251025 0.754299 Hg\n0.078425 0.336776 0.587360 Hg\n0.668435 0.457123 0.923582 Hg\n0.091247 0.573223 0.832496 Hg\n0.689660 0.909779 0.407203 Hg\n0.739999 0.043809 0.252800 Hg\n0.337612 0.084079 0.588882 Hg\n0.768145 0.253858 0.498530 Hg\n0.291894 0.540288 0.100165 Hg\n0.010618 0.763546 0.250939 Hg\n0.420933 0.923892 0.163959 Hg\n0.608209 0.498919 0.693054 As\n0.342970 0.315094 0.833054 As\n0.658824 0.124821 0.671364 As\n0.228098 0.173126 0.379338 As\n0.735695 0.742755 0.716014 As\n0.847773 0.843293 0.846268 As\n0.031155 0.014752 0.492470 As\n0.338042 0.805302 0.335423 As\n0.395465 0.428284 0.385424 As\n0.126052 0.671111 0.670779 As\n0.520584 0.515861 0.515238 As\n0.675827 0.649266 0.157127 As\n0.989531 0.479829 0.004404 As\n0.790878 0.704226 0.616305 As\n0.583384 0.423866 0.297366 As\n0.802589 0.345743 0.328636 As\n0.161975 0.173218 0.169068 As\n0.535365 0.714809 0.661241 As\n0.472838 0.011845 0.009256 As\n0.177449 0.384326 0.334506 As\n0.797981 0.986517 0.949496 As\n0.135012 0.680776 0.931940 S\n0.374859 0.361928 0.926184 S\n0.797277 0.335175 0.598696 S\n0.719024 0.241305 0.750952 S\n0.007837 0.764145 0.495969 S\n0.602861 0.834058 0.831541 S\n0.002935 0.981912 0.759746 S\n0.050034 0.056339 0.585917 S\n0.822220 0.596204 0.824303 S\n0.638047 0.400741 0.165918 S\n0.409709 0.921576 0.411292 S\n0.463390 0.015100 0.259889 S\n0.083464 0.295906 0.855037 S\n0.278063 0.511461 0.496243 S\n0.664710 0.143199 0.922415 S\n0.190699 0.452649 0.670712 S\n0.321187 0.806692 0.587903 S\n0.674076 0.630095 0.425259 S\n0.689861 0.672608 0.254662 S\n0.307539 0.062123 0.847361 S\n0.498477 0.277900 0.495058 S\n0.056663 0.602110 0.080504 S\n0.926591 0.174454 0.148240 S\n0.423391 0.159790 0.679881 S\n0.260118 0.757380 0.741267 S\n0.901466 0.051530 0.321007 S\n0.144914 0.936783 0.150653 S\n0.321516 0.297348 0.079032 S\n0.105728 0.847065 0.338908 S\n0.772555 0.985693 0.504580 S\n0.950019 0.441863 0.397338 S\n0.983041 0.481563 0.246657 S\n0.559497 0.807030 0.998878 S\n0.418352 0.642057 0.178228 S\n0.757973 0.525524 0.012248 S\n0.614727 0.101761 0.072705 S\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Hg",
"As",
"S"
],
"chemical_system": "As-Cu-Hg-S-Zn",
"density": 4.661870835718348,
"density_atomic": 0.03813330302077809,
"volume": 1966.7847801994485,
"volume_molar": 15.792339721315653,
"formula_full": "Zn3 Cu3 Hg12 As21 S36",
"formula_reduced": "ZnCuHg4As7S12",
"formula_anonymous": "ABC4D7E12",
"energy": -248.18334953,
"energy_per_atom": -3.3091113270666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.07534953,
"band_gap": 0.0193000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.201000Z",
"spacegroup": 1
},
{
"id": "mp-1101160",
"created_at": "2022-09-04T14:40:56.292262Z",
"structure_string": "Zr6 N4 O6\n1.0\n2.047112 5.350243 0.000000\n-2.047112 5.350243 0.000000\n0.000000 0.062946 10.748348\nZr N O\n6 4 6\ndirect\n0.855403 0.855403 0.565641 Zr\n0.854000 0.854000 0.937105 Zr\n0.806668 0.806668 0.248210 Zr\n0.193034 0.193034 0.756329 Zr\n0.141626 0.141626 0.058813 Zr\n0.137469 0.137469 0.437403 Zr\n0.701248 0.701248 0.426536 N\n0.698076 0.698076 0.080577 N\n0.764151 0.764151 0.744762 N\n0.298158 0.298158 0.925613 N\n0.954566 0.954566 0.117277 O\n0.956994 0.956994 0.381421 O\n0.046279 0.046279 0.612980 O\n0.044367 0.044367 0.883939 O\n0.304989 0.304989 0.571279 O\n0.242974 0.242974 0.252115 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 4.932504967527273,
"density_atomic": 0.06795683692140808,
"volume": 235.44356572251826,
"volume_molar": 8.861714336358226,
"formula_full": "Zr6 N4 O6",
"formula_reduced": "Zr3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -160.80231767,
"energy_per_atom": -10.050144854375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.23631767,
"band_gap": 2.5386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.914000Z",
"spacegroup": 8
},
{
"id": "mp-5544",
"created_at": "2022-09-04T14:40:56.326911Z",
"structure_string": "U1 Al8 Cr4\n1.0\n-4.435733 4.435733 2.499092\n4.435733 -4.435733 2.499092\n4.435733 4.435733 -2.499092\nU Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 U\n0.341868 0.000000 0.341868 Al\n0.000000 0.341868 0.341868 Al\n0.000000 0.658132 0.658132 Al\n0.658132 0.000000 0.658132 Al\n0.283211 0.500000 0.783211 Al\n0.500000 0.283211 0.783211 Al\n0.500000 0.716789 0.216789 Al\n0.716789 0.500000 0.216789 Al\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n",
"nsites": 13,
"nelements": 3,
"elements": [
"U",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-U",
"density": 5.587864806124228,
"density_atomic": 0.06609526119193401,
"volume": 196.68581023152785,
"volume_molar": 9.111304882376222,
"formula_full": "U1 Al8 Cr4",
"formula_reduced": "U(Al2Cr)4",
"formula_anonymous": "AB4C8",
"energy": -81.39691264,
"energy_per_atom": -6.2613009723076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.39691264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3523415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.810000Z",
"spacegroup": 139
}
]
}