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=is_gap_direct&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12159",
"results": [
{
"id": "mp-1182419",
"created_at": "2022-09-04T14:41:19.655373Z",
"structure_string": "Co2 P12 N8 O44\n1.0\n12.918721 0.000000 0.000000\n0.000000 9.061037 0.000000\n0.000000 0.654004 9.051032\nCo P N O\n2 12 8 44\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.833826 0.187514 0.139889 P\n0.333826 0.312486 0.860111 P\n0.166174 0.812486 0.860111 P\n0.666174 0.687514 0.139889 P\n0.838379 0.234559 0.457752 P\n0.338379 0.265441 0.542248 P\n0.161621 0.765441 0.542248 P\n0.661621 0.734559 0.457752 P\n0.947282 0.448181 0.249644 P\n0.447282 0.051819 0.750356 P\n0.052718 0.551819 0.750356 P\n0.552718 0.948181 0.249644 P\n0.644503 0.320757 0.490437 N\n0.144503 0.179243 0.509563 N\n0.355497 0.679243 0.509563 N\n0.855497 0.820757 0.490437 N\n0.649127 0.033460 0.782329 N\n0.149127 0.466540 0.217671 N\n0.350873 0.966540 0.217671 N\n0.850873 0.533460 0.782329 N\n0.785455 0.192581 0.309877 O\n0.285455 0.307419 0.690123 O\n0.214545 0.807419 0.690123 O\n0.714545 0.692581 0.309877 O\n0.900411 0.347591 0.133849 O\n0.400411 0.152409 0.866151 O\n0.099589 0.652409 0.866151 O\n0.599589 0.847591 0.133849 O\n0.750804 0.200386 0.030672 O\n0.250804 0.299614 0.969328 O\n0.249196 0.799614 0.969328 O\n0.749196 0.700386 0.030672 O\n0.911670 0.061337 0.161310 O\n0.411670 0.438663 0.838690 O\n0.088330 0.938663 0.838690 O\n0.588330 0.561337 0.161310 O\n0.905706 0.382014 0.408450 O\n0.405706 0.117986 0.591550 O\n0.094294 0.617986 0.591550 O\n0.594294 0.882014 0.408450 O\n0.738430 0.311032 0.544502 O\n0.238430 0.188968 0.455498 O\n0.261570 0.688968 0.455498 O\n0.761570 0.811032 0.544502 O\n0.890392 0.125469 0.556289 O\n0.390392 0.374531 0.443711 O\n0.109608 0.874531 0.443711 O\n0.609608 0.625469 0.556289 O\n0.573660 0.117806 0.739265 O\n0.073660 0.382194 0.260735 O\n0.426340 0.882194 0.260735 O\n0.926340 0.617806 0.739265 O\n0.555573 0.107838 0.223259 O\n0.055573 0.392162 0.776741 O\n0.444427 0.892162 0.776741 O\n0.944427 0.607838 0.223259 O\n0.936191 0.126075 0.874546 O\n0.436191 0.373925 0.125454 O\n0.063809 0.873925 0.125454 O\n0.563810 0.626075 0.874546 O\n0.599911 0.397390 0.924487 O\n0.099911 0.102610 0.075513 O\n0.400089 0.602610 0.075513 O\n0.900089 0.897390 0.924487 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Co",
"P",
"N",
"O"
],
"chemical_system": "Co-N-O-P",
"density": 2.0462403375755827,
"density_atomic": 0.06229431467066809,
"volume": 1059.4867340450376,
"volume_molar": 9.667239766321062,
"formula_full": "Co2 P12 N8 O44",
"formula_reduced": "CoP6(N2O11)2",
"formula_anonymous": "AB4C6D22",
"energy": -440.07148855,
"energy_per_atom": -6.667749826515152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.56748855,
"band_gap": 0.0072,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9961053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.455000Z",
"spacegroup": 14
},
{
"id": "mp-1518786",
"created_at": "2022-09-04T14:41:18.812850Z",
"structure_string": "K4 Sr4 Bi4 W4 O24\n1.0\n8.491958 0.000000 0.000000\n0.000000 8.509445 0.000000\n0.000000 0.000000 8.483257\nK Sr Bi W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.023256 0.221968 0.273715 O\n0.976744 0.778032 0.273715 O\n0.976744 0.221968 0.726285 O\n0.023256 0.778032 0.726285 O\n0.275737 0.022302 0.211097 O\n0.275737 0.977698 0.788903 O\n0.724263 0.977698 0.211097 O\n0.724263 0.022302 0.788903 O\n0.220329 0.268377 0.023536 O\n0.779671 0.268377 0.976464 O\n0.220329 0.731623 0.976464 O\n0.779671 0.731623 0.023536 O\n0.476744 0.278032 0.226285 O\n0.523256 0.721968 0.226285 O\n0.523256 0.278032 0.773715 O\n0.476744 0.721968 0.773715 O\n0.224263 0.477698 0.288903 O\n0.224263 0.522302 0.711097 O\n0.775737 0.522302 0.288903 O\n0.775737 0.477698 0.711097 O\n0.279671 0.231623 0.476464 O\n0.720329 0.231623 0.523536 O\n0.279671 0.768377 0.523536 O\n0.720329 0.768377 0.476464 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-K-O-Sr-W",
"density": 6.669452970703936,
"density_atomic": 0.06525116861030217,
"volume": 613.0158409712313,
"volume_molar": 9.229169206096325,
"formula_full": "K4 Sr4 Bi4 W4 O24",
"formula_reduced": "KSrBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -289.65187927,
"energy_per_atom": -7.24129698175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.41187927,
"band_gap": 2.1867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.742000Z",
"spacegroup": 48
},
{
"id": "mp-1225403",
"created_at": "2022-09-04T14:41:15.629660Z",
"structure_string": "Dy2 Cu6 Se6\n1.0\n6.865135 -3.497705 0.000000\n6.865135 3.497705 0.000000\n5.083096 0.000000 5.790178\nDy Cu Se\n2 6 6\ndirect\n0.833809 0.833809 0.833809 Dy\n0.166191 0.166191 0.166191 Dy\n0.977876 0.627052 0.266635 Cu\n0.266635 0.977876 0.627052 Cu\n0.627052 0.266635 0.977876 Cu\n0.372948 0.733365 0.022124 Cu\n0.733365 0.022124 0.372948 Cu\n0.022124 0.372948 0.733365 Cu\n0.736889 0.420258 0.098048 Se\n0.420258 0.098048 0.736889 Se\n0.098048 0.736889 0.420258 Se\n0.901952 0.263111 0.579742 Se\n0.579742 0.901952 0.263111 Se\n0.263111 0.579742 0.901952 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Se"
],
"chemical_system": "Cu-Dy-Se",
"density": 7.046771414749179,
"density_atomic": 0.050347031047324596,
"volume": 278.07002138498393,
"volume_molar": 11.961262927975596,
"formula_full": "Dy2 Cu6 Se6",
"formula_reduced": "Dy(CuSe)3",
"formula_anonymous": "AB3C3",
"energy": -67.86902232,
"energy_per_atom": -4.847787308571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.03702232,
"band_gap": 1.2397,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.381000Z",
"spacegroup": 148
},
{
"id": "mp-1195337",
"created_at": "2022-09-04T14:41:22.287048Z",
"structure_string": "Ir4 Se12 Br36\n1.0\n9.962674 0.000000 0.000000\n0.000000 12.601418 0.000000\n0.000000 12.325990 14.423543\nIr Se Br\n4 12 36\ndirect\n0.759713 0.749998 0.502489 Ir\n0.740287 0.749998 0.002489 Ir\n0.240287 0.250002 0.497511 Ir\n0.259713 0.250002 0.997511 Ir\n0.742920 0.755886 0.372863 Se\n0.757080 0.755886 0.872863 Se\n0.257080 0.244114 0.627137 Se\n0.242920 0.244114 0.127137 Se\n0.808988 0.995638 0.411922 Se\n0.691012 0.995638 0.911922 Se\n0.191012 0.004362 0.588078 Se\n0.308988 0.004362 0.088078 Se\n0.990161 0.673690 0.539134 Se\n0.509839 0.673690 0.039134 Se\n0.009839 0.326310 0.460866 Se\n0.490161 0.326310 0.960866 Se\n0.510588 0.777793 0.467477 Br\n0.989412 0.777793 0.967477 Br\n0.489412 0.222207 0.532523 Br\n0.010588 0.222207 0.032523 Br\n0.734726 0.786098 0.618280 Br\n0.765274 0.786098 0.118280 Br\n0.265274 0.213902 0.381720 Br\n0.234726 0.213902 0.881720 Br\n0.741222 0.487720 0.627319 Br\n0.758778 0.487720 0.127319 Br\n0.258778 0.512280 0.372681 Br\n0.241222 0.512280 0.872681 Br\n0.963671 0.722200 0.339862 Br\n0.536329 0.722200 0.839862 Br\n0.036329 0.277800 0.660138 Br\n0.463671 0.277800 0.160138 Br\n0.642767 0.549527 0.415492 Br\n0.857233 0.549527 0.915492 Br\n0.357233 0.450473 0.584508 Br\n0.142767 0.450473 0.084508 Br\n0.854260 0.096529 0.254340 Br\n0.645740 0.096529 0.754340 Br\n0.145740 0.903471 0.745660 Br\n0.354260 0.903471 0.245660 Br\n0.613090 0.122336 0.388063 Br\n0.886910 0.122336 0.888063 Br\n0.386910 0.877664 0.611937 Br\n0.113090 0.877664 0.111937 Br\n0.128613 0.879306 0.444415 Br\n0.371387 0.879306 0.944415 Br\n0.871387 0.120694 0.555585 Br\n0.628613 0.120694 0.055585 Br\n0.063693 0.597199 0.685444 Br\n0.436307 0.597199 0.185444 Br\n0.936307 0.402801 0.314556 Br\n0.563693 0.402801 0.814556 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ir",
"Se",
"Br"
],
"chemical_system": "Br-Ir-Se",
"density": 4.211839586984707,
"density_atomic": 0.028716800612912003,
"volume": 1810.786678534764,
"volume_molar": 20.97079281628696,
"formula_full": "Ir4 Se12 Br36",
"formula_reduced": "Ir(SeBr3)3",
"formula_anonymous": "AB3C9",
"energy": -167.41234992,
"energy_per_atom": -3.2194682676923074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.18834992,
"band_gap": 1.651,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.564000Z",
"spacegroup": 14
},
{
"id": "mp-1222412",
"created_at": "2022-09-04T14:41:29.188281Z",
"structure_string": "Li2 B6\n1.0\n-2.914994 -2.914994 0.000000\n-2.914994 2.914994 0.000000\n0.000000 0.000000 -4.358704\nLi B\n2 6\ndirect\n0.500000 0.500000 0.239754 Li\n0.500000 0.500000 0.760246 Li\n0.703923 0.000000 0.000000 B\n0.296077 0.000000 0.000000 B\n0.000000 0.296077 0.000000 B\n0.000000 0.703923 0.000000 B\n0.000000 0.000000 0.298290 B\n0.000000 0.000000 0.701710 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"B"
],
"chemical_system": "B-Li",
"density": 1.7653301030744222,
"density_atomic": 0.10800087745469952,
"volume": 74.07347225818201,
"volume_molar": 5.576010956509089,
"formula_full": "Li2 B6",
"formula_reduced": "LiB3",
"formula_anonymous": "AB3",
"energy": -44.79972816,
"energy_per_atom": -5.59996602,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.79972816,
"band_gap": 0.1282000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.695000Z",
"spacegroup": 123
},
{
"id": "mp-550172",
"created_at": "2022-09-04T14:41:33.279768Z",
"structure_string": "Sn2 O4\n1.0\n3.240898 0.000000 0.000000\n0.000000 4.788004 0.000000\n0.000000 0.000000 4.866582\nSn O\n2 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.291855 0.321042 O\n0.500000 0.791855 0.178958 O\n0.500000 0.208145 0.821042 O\n0.000000 0.708145 0.678958 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 6.627867109956123,
"density_atomic": 0.07945245802870883,
"volume": 75.51685811698864,
"volume_molar": 7.579552488890903,
"formula_full": "Sn2 O4",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -40.44237237,
"energy_per_atom": -6.740395395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.69437237,
"band_gap": 1.2496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.893000Z",
"spacegroup": 58
},
{
"id": "mp-1203711",
"created_at": "2022-09-04T14:41:28.758768Z",
"structure_string": "Tb12 H88 N16 O102\n1.0\n11.617810 0.000000 0.000000\n-4.526659 10.897467 0.000000\n-0.175735 -0.461013 16.744850\nTb H N O\n12 88 16 102\ndirect\n0.800974 0.977081 0.067677 Tb\n0.199026 0.022919 0.932323 Tb\n0.877762 0.896067 0.877468 Tb\n0.122238 0.103933 0.122532 Tb\n0.982015 0.794380 0.049576 Tb\n0.017985 0.205620 0.950424 Tb\n0.292800 0.984910 0.551053 Tb\n0.707200 0.015090 0.448947 Tb\n0.392772 0.874600 0.377626 Tb\n0.607228 0.125400 0.622374 Tb\n0.476188 0.806097 0.568332 Tb\n0.523812 0.193903 0.431668 Tb\n0.724093 0.725185 0.996360 H\n0.275907 0.274815 0.003640 H\n0.745198 0.063331 0.916008 H\n0.254802 0.936669 0.083992 H\n0.045072 0.766652 0.876401 H\n0.954928 0.233348 0.123599 H\n0.923357 0.892272 0.199793 H\n0.076643 0.107728 0.800207 H\n0.676379 0.832898 0.210898 H\n0.323621 0.167102 0.789102 H\n0.593385 0.746111 0.140409 H\n0.406615 0.253889 0.859591 H\n0.512246 0.875168 0.041719 H\n0.487754 0.124832 0.958281 H\n0.575741 0.866776 0.957236 H\n0.424259 0.133224 0.042764 H\n0.625272 0.875188 0.813374 H\n0.374728 0.124812 0.186626 H\n0.590990 0.742049 0.848153 H\n0.409010 0.257951 0.151847 H\n0.802952 0.621006 0.874074 H\n0.197048 0.378994 0.125926 H\n0.743541 0.646014 0.790509 H\n0.256459 0.353986 0.209491 H\n0.822713 0.527612 0.001584 H\n0.177287 0.472388 0.998416 H\n0.944633 0.571376 0.947392 H\n0.055367 0.428624 0.052608 H\n0.762338 0.687843 0.154689 H\n0.237662 0.312157 0.845311 H\n0.821453 0.584819 0.158112 H\n0.178547 0.415181 0.841888 H\n0.513818 0.520811 0.868654 H\n0.486182 0.479189 0.131346 H\n0.432900 0.551657 0.805281 H\n0.567100 0.448343 0.194719 H\n0.407611 0.618137 0.059153 H\n0.592389 0.381863 0.940847 H\n0.396287 0.633320 0.150969 H\n0.603713 0.366680 0.849031 H\n0.701803 0.327154 0.034548 H\n0.298197 0.672846 0.965452 H\n0.625715 0.401099 0.072959 H\n0.374285 0.598901 0.927041 H\n0.222777 0.725138 0.500339 H\n0.777223 0.274862 0.499661 H\n0.259879 0.040841 0.380736 H\n0.740121 0.959159 0.619264 H\n0.564754 0.745400 0.419524 H\n0.435246 0.254600 0.580476 H\n0.392118 0.932120 0.700193 H\n0.607882 0.067880 0.299807 H\n0.090751 0.841975 0.671723 H\n0.909249 0.158025 0.328277 H\n0.177179 0.767577 0.651810 H\n0.822821 0.232423 0.348190 H\n0.048099 0.930314 0.452106 H\n0.951901 0.069686 0.547894 H\n0.017714 0.813662 0.504416 H\n0.982286 0.186338 0.495584 H\n0.136704 0.768351 0.284863 H\n0.863296 0.231649 0.715137 H\n0.114504 0.801711 0.375184 H\n0.885496 0.198289 0.624816 H\n0.241302 0.593150 0.348170 H\n0.758698 0.406850 0.651830 H\n0.387425 0.625882 0.329157 H\n0.612575 0.374118 0.670843 H\n0.379565 0.519782 0.541838 H\n0.620435 0.480218 0.458162 H\n0.361242 0.587667 0.462290 H\n0.638758 0.412333 0.537710 H\n0.301334 0.692358 0.712096 H\n0.698666 0.307642 0.287904 H\n0.244927 0.601565 0.639110 H\n0.755073 0.398435 0.360890 H\n0.814283 0.692473 0.537858 H\n0.185717 0.307527 0.462142 H\n0.897542 0.626291 0.573465 H\n0.102458 0.373709 0.426535 H\n0.883276 0.593914 0.435348 H\n0.116724 0.406086 0.564652 H\n0.865111 0.590359 0.341957 H\n0.134889 0.409641 0.658043 H\n0.053672 0.427861 0.300155 H\n0.946328 0.572139 0.699845 H\n0.019975 0.508813 0.363125 H\n0.980025 0.491187 0.636875 H\n0.681408 0.132937 0.145396 N\n0.318592 0.867063 0.854604 N\n0.910303 0.908410 0.700628 N\n0.089697 0.091590 0.299372 N\n0.137917 0.686713 0.135052 N\n0.862083 0.313287 0.864948 N\n0.178328 0.128279 0.643797 N\n0.821672 0.871721 0.356203 N\n0.405463 0.898473 0.201542 N\n0.594537 0.101527 0.798458 N\n0.635622 0.691063 0.644074 N\n0.364378 0.308937 0.355926 N\n0.903655 0.417809 0.173368 N\n0.096345 0.582191 0.826632 N\n0.410075 0.413511 0.679373 N\n0.589925 0.586489 0.320627 N\n0.000000 0.000000 0.000000 O\n0.796243 0.802025 0.996951 O\n0.203757 0.197975 0.003049 O\n0.816861 0.047224 0.936144 O\n0.183139 0.952776 0.063856 O\n0.036906 0.829640 0.913124 O\n0.963094 0.170360 0.086876 O\n0.945247 0.925432 0.146536 O\n0.054753 0.074568 0.853464 O\n0.679625 0.803457 0.156051 O\n0.320375 0.196543 0.843949 O\n0.589522 0.884091 0.014985 O\n0.410478 0.115909 0.985015 O\n0.643037 0.831044 0.857630 O\n0.356963 0.168956 0.142370 O\n0.782562 0.680315 0.842360 O\n0.217438 0.319685 0.157640 O\n0.881513 0.597931 0.972323 O\n0.118487 0.402069 0.027677 O\n0.815943 0.653261 0.126865 O\n0.184057 0.346739 0.873135 O\n0.480496 0.584311 0.855570 O\n0.519504 0.415689 0.144430 O\n0.450614 0.618432 0.111559 O\n0.549386 0.381568 0.888441 O\n0.676109 0.396263 0.026243 O\n0.323891 0.603737 0.973757 O\n0.704661 0.146000 0.071195 O\n0.295339 0.854000 0.928805 O\n0.712591 0.053623 0.181688 O\n0.287409 0.946377 0.818312 O\n0.630016 0.193288 0.181848 O\n0.369984 0.806712 0.818152 O\n0.977937 0.866636 0.741680 O\n0.022063 0.133364 0.258320 O\n0.831403 0.939902 0.738475 O\n0.168597 0.060098 0.261525 O\n0.919829 0.917994 0.626883 O\n0.080171 0.082006 0.373117 O\n0.081150 0.744096 0.174809 O\n0.918850 0.255904 0.825191 O\n0.128053 0.686393 0.059015 O\n0.871947 0.313607 0.940985 O\n0.198138 0.634630 0.169611 O\n0.801862 0.365370 0.830389 O\n0.500000 0.000000 0.500000 O\n0.296799 0.800091 0.498694 O\n0.703201 0.199909 0.501306 O\n0.325875 0.033675 0.414333 O\n0.674125 0.966325 0.585667 O\n0.547735 0.817830 0.437146 O\n0.452265 0.182170 0.562854 O\n0.425887 0.950354 0.646696 O\n0.574113 0.049646 0.353304 O\n0.146843 0.829249 0.631885 O\n0.853157 0.170751 0.368115 O\n0.086174 0.877800 0.475771 O\n0.913826 0.122200 0.524229 O\n0.171932 0.782655 0.339690 O\n0.828068 0.217345 0.660310 O\n0.328526 0.646795 0.363644 O\n0.671474 0.353205 0.636356 O\n0.375214 0.595338 0.520707 O\n0.624786 0.404662 0.479293 O\n0.291767 0.689440 0.653907 O\n0.708233 0.310560 0.346093 O\n0.887311 0.672513 0.526726 O\n0.112689 0.327487 0.473274 O\n0.890926 0.550469 0.385044 O\n0.109074 0.449531 0.614956 O\n0.084374 0.475014 0.350386 O\n0.915626 0.524986 0.649614 O\n0.165082 0.111238 0.567917 O\n0.834918 0.888762 0.432083 O\n0.255584 0.090787 0.678421 O\n0.744416 0.909213 0.321579 O\n0.117505 0.177229 0.682384 O\n0.882495 0.822771 0.317616 O\n0.448280 0.829043 0.238595 O\n0.551720 0.170957 0.761405 O\n0.362625 0.964313 0.243796 O\n0.637375 0.035687 0.756204 O\n0.403779 0.901577 0.126895 O\n0.596221 0.098423 0.873105 O\n0.556552 0.723776 0.680920 O\n0.443448 0.276224 0.319080 O\n0.645385 0.708546 0.569064 O\n0.354615 0.291454 0.430936 O\n0.700480 0.643871 0.679570 O\n0.299520 0.356129 0.320430 O\n0.837684 0.463582 0.211790 O\n0.162316 0.536418 0.788210 O\n0.935083 0.451071 0.103040 O\n0.064917 0.548929 0.896960 O\n0.936977 0.337962 0.205723 O\n0.063023 0.662038 0.794277 O\n0.341048 0.458469 0.714385 O\n0.658952 0.541531 0.285615 O\n0.400375 0.394304 0.603649 O\n0.599625 0.605696 0.396351 O\n0.488874 0.386476 0.719232 O\n0.511126 0.613524 0.280768 O\n",
"nsites": 218,
"nelements": 4,
"elements": [
"Tb",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Tb",
"density": 3.01708293435587,
"density_atomic": 0.10283131744691872,
"volume": 2119.976729001173,
"volume_molar": 5.856329481637358,
"formula_full": "Tb12 H88 N16 O102",
"formula_reduced": "Tb6H44N8O51",
"formula_anonymous": "A6B8C44D51",
"energy": -1331.50186681,
"energy_per_atom": -6.1078067284862385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1261.42786681,
"band_gap": 3.0702000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3577836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.698000Z",
"spacegroup": 2
},
{
"id": "mp-572970",
"created_at": "2022-09-04T14:41:33.597927Z",
"structure_string": "W8 S8 Cl32\n1.0\n13.637977 0.000000 0.000000\n0.000000 9.605947 0.000000\n0.000000 4.992363 12.491081\nW S Cl\n8 8 32\ndirect\n0.913301 0.629286 0.662434 W\n0.413301 0.370714 0.837566 W\n0.360237 0.955631 0.415789 W\n0.639763 0.044369 0.584211 W\n0.086699 0.370714 0.337566 W\n0.139763 0.955631 0.915789 W\n0.586699 0.629286 0.162434 W\n0.860237 0.044369 0.084211 W\n0.539430 0.494156 0.767709 S\n0.786293 0.010779 0.228244 S\n0.039430 0.505844 0.732291 S\n0.213707 0.989221 0.771756 S\n0.460570 0.505844 0.232291 S\n0.286293 0.989221 0.271756 S\n0.713707 0.010779 0.728244 S\n0.960570 0.494156 0.267709 S\n0.048308 0.129978 0.353775 Cl\n0.058215 0.293313 0.518957 Cl\n0.555742 0.263972 0.549946 Cl\n0.951692 0.870022 0.646225 Cl\n0.944258 0.263972 0.049946 Cl\n0.308998 0.547187 0.858111 Cl\n0.441785 0.293313 0.018957 Cl\n0.507994 0.080105 0.354793 Cl\n0.558215 0.706687 0.981043 Cl\n0.818282 0.615899 0.807487 Cl\n0.749262 0.177237 0.955767 Cl\n0.318282 0.384101 0.692513 Cl\n0.191002 0.547187 0.358111 Cl\n0.683862 0.836667 0.546232 Cl\n0.681718 0.615899 0.307487 Cl\n0.444258 0.736028 0.450054 Cl\n0.250738 0.822763 0.044233 Cl\n0.249262 0.822763 0.544233 Cl\n0.816138 0.836667 0.046232 Cl\n0.451692 0.129978 0.853775 Cl\n0.055742 0.736028 0.950054 Cl\n0.992006 0.080105 0.854793 Cl\n0.691002 0.452813 0.141889 Cl\n0.492006 0.919895 0.645207 Cl\n0.548308 0.870022 0.146225 Cl\n0.750738 0.177237 0.455767 Cl\n0.183862 0.163333 0.953768 Cl\n0.316138 0.163333 0.453768 Cl\n0.181718 0.384101 0.192513 Cl\n0.941785 0.706687 0.481043 Cl\n0.007994 0.919895 0.145207 Cl\n0.808998 0.452813 0.641889 Cl\n",
"nsites": 48,
"nelements": 3,
"elements": [
"W",
"S",
"Cl"
],
"chemical_system": "Cl-S-W",
"density": 2.9039457571945686,
"density_atomic": 0.02933263465019657,
"volume": 1636.4026134174187,
"volume_molar": 20.530514329232417,
"formula_full": "W8 S8 Cl32",
"formula_reduced": "WSCl4",
"formula_anonymous": "ABC4",
"energy": -257.94473873,
"energy_per_atom": -5.373848723541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.27273873,
"band_gap": 2.5644,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.685000Z",
"spacegroup": 14
},
{
"id": "mp-757560",
"created_at": "2022-09-04T14:41:26.088199Z",
"structure_string": "Li6 Sn4 P14 O42\n1.0\n6.761643 0.000000 0.000000\n-3.216230 6.778706 0.000000\n-1.175149 -1.289894 20.398214\nLi Sn P O\n6 4 14 42\ndirect\n0.229999 0.809868 0.750711 Li\n0.444891 0.255723 0.565890 Li\n0.754305 0.853492 0.913249 Li\n0.245695 0.146508 0.086751 Li\n0.555109 0.744277 0.434110 Li\n0.770001 0.190132 0.249289 Li\n0.596952 0.804233 0.621291 Sn\n0.372803 0.153836 0.880825 Sn\n0.627197 0.846164 0.119175 Sn\n0.403048 0.195767 0.378709 Sn\n0.270577 0.702021 0.939374 P\n0.176057 0.773667 0.484941 P\n0.072449 0.711671 0.066771 P\n0.049797 0.427316 0.395920 P\n0.049170 0.116196 0.723065 P\n0.350323 0.824306 0.261442 P\n0.470577 0.462916 0.756280 P\n0.529423 0.537084 0.243720 P\n0.649677 0.175694 0.738558 P\n0.950830 0.883804 0.276935 P\n0.950203 0.572684 0.604080 P\n0.927551 0.288329 0.933229 P\n0.823943 0.226333 0.515059 P\n0.729423 0.297979 0.060626 P\n0.131783 0.760261 0.991640 O\n0.011434 0.711217 0.542290 O\n0.210815 0.762549 0.874798 O\n0.118327 0.665593 0.660519 O\n0.173128 0.464078 0.943364 O\n0.954042 0.111189 0.906494 O\n0.026664 0.624481 0.422881 O\n0.217382 0.981268 0.471950 O\n0.094477 0.774852 0.249381 O\n0.509338 0.782340 0.963249 O\n0.102370 0.006566 0.776345 O\n0.269154 0.306274 0.706089 O\n0.366436 0.724096 0.500500 O\n0.226394 0.642081 0.100889 O\n0.289173 0.475930 0.388301 O\n0.406613 0.425689 0.825829 O\n0.440165 0.912282 0.330118 O\n0.476808 0.946603 0.207368 O\n0.053623 0.996736 0.341113 O\n0.536755 0.665595 0.733453 O\n0.332898 0.603675 0.254208 O\n0.667102 0.396325 0.745792 O\n0.463245 0.334405 0.266547 O\n0.946377 0.003264 0.658887 O\n0.523192 0.053397 0.792632 O\n0.559835 0.087718 0.669882 O\n0.593387 0.574311 0.174171 O\n0.710827 0.524070 0.611699 O\n0.773606 0.357919 0.899111 O\n0.633564 0.275904 0.499500 O\n0.730846 0.693726 0.293911 O\n0.897630 0.993434 0.223655 O\n0.490662 0.217660 0.036751 O\n0.905523 0.225148 0.750619 O\n0.782618 0.018732 0.528050 O\n0.973336 0.375519 0.577119 O\n0.045958 0.888811 0.093506 O\n0.826872 0.535922 0.056636 O\n0.881673 0.334407 0.339481 O\n0.789185 0.237451 0.125202 O\n0.988566 0.288783 0.457710 O\n0.868217 0.239739 0.008360 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 2.880937213599046,
"density_atomic": 0.07059155620634933,
"volume": 934.9560138194497,
"volume_molar": 8.530964726710957,
"formula_full": "Li6 Sn4 P14 O42",
"formula_reduced": "Li3Sn2(PO3)7",
"formula_anonymous": "A2B3C7D21",
"energy": -475.65384113,
"energy_per_atom": -7.206876380757576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.79984113,
"band_gap": 4.3251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.794000Z",
"spacegroup": 2
},
{
"id": "mp-1215073",
"created_at": "2022-09-04T14:41:32.269375Z",
"structure_string": "Ag12 S1 I1\n1.0\n19.386491 0.000000 0.000000\n0.000000 19.386491 0.000000\n0.000000 0.000000 19.386491\nAg S I\n12 1 1\ndirect\n0.097937 0.500000 0.000000 Ag\n0.902063 0.500000 0.000000 Ag\n-0.000000 0.097937 0.500000 Ag\n0.500000 0.097937 0.000000 Ag\n0.000000 0.902063 0.500000 Ag\n0.500000 0.902063 0.000000 Ag\n0.500000 0.000000 0.097937 Ag\n0.097937 0.000000 0.500000 Ag\n0.500000 0.000000 0.902063 Ag\n0.902063 0.000000 0.500000 Ag\n-0.000000 0.500000 0.097937 Ag\n0.000000 0.500000 0.902063 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"S",
"I"
],
"chemical_system": "Ag-I-S",
"density": 0.3312325477362792,
"density_atomic": 0.001921455859151267,
"volume": 7286.141876912015,
"volume_molar": 313.415514143534,
"formula_full": "Ag12 S1 I1",
"formula_reduced": "Ag12SI",
"formula_anonymous": "ABC12",
"energy": -17.62728624,
"energy_per_atom": -1.2590918742857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.74528624,
"band_gap": 0.3965999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9438899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.777000Z",
"spacegroup": 221
},
{
"id": "mp-1194323",
"created_at": "2022-09-04T14:41:32.685999Z",
"structure_string": "Y2 C8 N2 O18\n1.0\n5.667899 0.000000 0.000000\n0.000000 8.597759 0.000000\n0.000000 6.444775 10.218185\nY C N O\n2 8 2 18\ndirect\n0.914227 0.500000 0.250000 Y\n0.085773 0.500000 0.750000 Y\n0.783197 0.032167 0.909538 C\n0.216803 0.967833 0.090462 C\n0.783197 0.967833 0.590462 C\n0.216803 0.032167 0.409538 C\n0.908961 0.421035 0.022548 C\n0.091039 0.578965 0.977452 C\n0.908961 0.578965 0.477452 C\n0.091039 0.421035 0.522548 C\n0.438585 0.000000 0.750000 N\n0.561415 0.000000 0.250000 N\n0.852327 0.166145 0.814660 O\n0.147673 0.833855 0.185340 O\n0.852327 0.833855 0.685340 O\n0.147673 0.166145 0.314660 O\n0.719148 0.896890 0.004409 O\n0.280852 0.103110 0.995591 O\n0.719148 0.103110 0.495591 O\n0.280852 0.896890 0.504409 O\n0.887573 0.357445 0.949409 O\n0.112427 0.642555 0.050591 O\n0.887573 0.642555 0.550591 O\n0.112427 0.357445 0.449409 O\n0.799886 0.630781 0.372035 O\n0.200114 0.369219 0.627965 O\n0.799886 0.369219 0.127965 O\n0.200114 0.630781 0.872035 O\n0.458063 0.500000 0.750000 O\n0.541937 0.500000 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Y",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Y",
"density": 1.9671899119247829,
"density_atomic": 0.06024765162033598,
"volume": 497.94471972205145,
"volume_molar": 9.995643976216472,
"formula_full": "Y2 C8 N2 O18",
"formula_reduced": "YC4NO9",
"formula_anonymous": "ABC4D9",
"energy": -234.65170891,
"energy_per_atom": -7.8217236303333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.56370891,
"band_gap": 0.4226,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.698000Z",
"spacegroup": 13
},
{
"id": "mp-1206955",
"created_at": "2022-09-04T14:41:26.104342Z",
"structure_string": "Er1 Bi1 Pd1\n1.0\n0.000000 3.430233 3.430233\n3.430233 0.000000 3.430233\n3.430233 3.430233 0.000000\nEr Bi Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Er",
"Bi",
"Pd"
],
"chemical_system": "Bi-Er-Pd",
"density": 9.928622726738135,
"density_atomic": 0.03716382420026302,
"volume": 80.72366244749291,
"volume_molar": 16.20430859738428,
"formula_full": "Er1 Bi1 Pd1",
"formula_reduced": "ErBiPd",
"formula_anonymous": "ABC",
"energy": -15.07050603,
"energy_per_atom": -5.0235020100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.07050603,
"band_gap": 0.2469999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.547000Z",
"spacegroup": 216
}
]
}