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_theoretical&page=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12176",
"results": [
{
"id": "mp-649945",
"created_at": "2022-09-04T14:44:56.336366Z",
"structure_string": "Os16 C52 S4 O52\n1.0\n9.706614 0.000000 0.000000\n-1.505788 15.503933 0.000000\n-2.583153 -6.544110 14.214070\nOs C S O\n16 52 4 52\ndirect\n0.826014 0.879812 0.829803 Os\n0.173986 0.120188 0.170197 Os\n0.575553 0.177323 0.690928 Os\n0.431093 0.315945 0.662499 Os\n0.061401 0.803020 0.761770 Os\n0.672713 0.271266 0.584825 Os\n0.315956 0.213257 0.763600 Os\n0.824971 0.345144 0.192297 Os\n0.424447 0.822677 0.309072 Os\n0.938599 0.196980 0.238230 Os\n0.568907 0.684055 0.337501 Os\n0.327287 0.728734 0.415175 Os\n0.175029 0.654856 0.807703 Os\n0.094781 0.285412 0.151173 Os\n0.905219 0.714588 0.848827 Os\n0.684044 0.786743 0.236400 Os\n0.792501 0.612862 0.738275 C\n0.726302 0.241013 0.070514 C\n0.312159 0.194221 0.284906 C\n0.260572 0.827617 0.766774 C\n0.935829 0.437173 0.315780 C\n0.320737 0.664672 0.494632 C\n0.302193 0.080237 0.090207 C\n0.142727 0.252389 0.793839 C\n0.784926 0.883923 0.361961 C\n0.686382 0.872896 0.178220 C\n0.064171 0.562827 0.684220 C\n0.572050 0.681591 0.121308 C\n0.798147 0.198007 0.520377 C\n0.433338 0.386415 0.586455 C\n0.215074 0.116077 0.638039 C\n0.345572 0.645961 0.762500 C\n0.257226 0.870109 0.343248 C\n0.197643 0.558777 0.853126 C\n0.743999 0.736054 0.904336 C\n0.201853 0.801993 0.479623 C\n0.961636 0.093782 0.272766 C\n0.810375 0.366283 0.687409 C\n0.683283 0.248208 0.816925 C\n0.490857 0.942934 0.309921 C\n0.857273 0.747611 0.206161 C\n0.316717 0.751792 0.183075 C\n0.509143 0.057066 0.690079 C\n0.845715 0.002820 0.831993 C\n0.654428 0.354039 0.237500 C\n0.679263 0.335328 0.505368 C\n0.955441 0.644681 0.922759 C\n0.189625 0.633717 0.312591 C\n0.766107 0.677586 0.343530 C\n0.008920 0.282178 0.367560 C\n0.044559 0.355319 0.077241 C\n0.207499 0.387138 0.261725 C\n0.486152 0.572048 0.226437 C\n0.802357 0.441223 0.146874 C\n0.038364 0.906218 0.727234 C\n0.313618 0.127104 0.821780 C\n0.739428 0.172383 0.233226 C\n0.513848 0.427952 0.773563 C\n0.697807 0.919763 0.909793 C\n0.427950 0.318409 0.878692 C\n0.154285 0.997180 0.168007 C\n0.566662 0.613585 0.413545 C\n0.687841 0.805779 0.715094 C\n0.233893 0.322414 0.656470 C\n0.273698 0.758987 0.929486 C\n0.256001 0.263946 0.095664 C\n0.991080 0.717822 0.632440 C\n0.742774 0.129891 0.656752 C\n0.449987 0.164984 0.539674 S\n0.038420 0.875493 0.924273 S\n0.550013 0.835016 0.460326 S\n0.961580 0.124507 0.075727 S\n0.430241 0.502087 0.161418 O\n0.157066 0.904953 0.355857 O\n0.308665 0.625019 0.542334 O\n0.859540 0.079499 0.835877 O\n0.877232 0.155058 0.480621 O\n0.967613 0.602143 0.968951 O\n0.281729 0.444970 0.330296 O\n0.150960 0.059790 0.566226 O\n0.646963 0.739122 0.939588 O\n0.620672 0.151609 0.233042 O\n0.691335 0.374981 0.457666 O\n0.889431 0.424074 0.753221 O\n0.122768 0.844942 0.519379 O\n0.311555 0.074673 0.857114 O\n0.960756 0.034946 0.300930 O\n0.449547 0.639878 0.735179 O\n0.488439 0.380377 0.948562 O\n0.379897 0.053901 0.040589 O\n0.110569 0.575926 0.246779 O\n0.379328 0.848391 0.766958 O\n0.842934 0.095047 0.644143 O\n0.511561 0.619623 0.051438 O\n0.421693 0.432421 0.544212 O\n0.520830 0.018749 0.313419 O\n0.140460 0.920501 0.164123 O\n0.754178 0.293749 0.891540 O\n0.613130 0.748774 0.646394 O\n0.479170 0.981251 0.686581 O\n0.963619 0.724979 0.189699 O\n0.340835 0.818037 0.998991 O\n0.620103 0.946099 0.959411 O\n0.032387 0.397857 0.031049 O\n0.214547 0.500878 0.880423 O\n0.688445 0.925327 0.142886 O\n0.849040 0.940210 0.433774 O\n0.659165 0.181963 0.001009 O\n0.785453 0.499122 0.119577 O\n0.550453 0.360122 0.264821 O\n0.039244 0.965054 0.699070 O\n0.036381 0.275021 0.810301 O\n0.116538 0.335222 0.647339 O\n0.057776 0.330626 0.446544 O\n0.569759 0.497913 0.838582 O\n0.942224 0.669374 0.553456 O\n0.353037 0.260878 0.060412 O\n0.994598 0.493838 0.389147 O\n0.005402 0.506162 0.610853 O\n0.245822 0.706251 0.108460 O\n0.386870 0.251226 0.353606 O\n0.718271 0.555030 0.669704 O\n0.578307 0.567579 0.455788 O\n0.883462 0.664778 0.352661 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.5930065416772576,
"density_atomic": 0.05796870424734497,
"volume": 2139.085246254738,
"volume_molar": 10.38860681498814,
"formula_full": "Os16 C52 S4 O52",
"formula_reduced": "Os4C13SO13",
"formula_anonymous": "AB4C13D13",
"energy": -1051.18245541,
"energy_per_atom": -8.477277866209679,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.44645541,
"band_gap": 1.998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0882772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.208000Z",
"spacegroup": 2
},
{
"id": "mp-711",
"created_at": "2022-09-04T14:44:57.878354Z",
"structure_string": "Ce2 Ga12\n1.0\n6.014637 0.000000 0.000000\n0.000000 6.014637 0.000000\n0.000000 0.000000 7.725658\nCe Ga\n2 12\ndirect\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.000000 Ce\n0.683733 0.816267 0.351754 Ga\n0.316267 0.183733 0.351754 Ga\n0.000000 0.000000 0.161203 Ga\n0.000000 0.000000 0.838797 Ga\n0.500000 0.500000 0.838797 Ga\n0.500000 0.500000 0.161203 Ga\n0.183733 0.316267 0.648246 Ga\n0.683733 0.183733 0.648246 Ga\n0.316267 0.816267 0.648246 Ga\n0.183733 0.683733 0.351754 Ga\n0.816267 0.316267 0.351754 Ga\n0.816267 0.683733 0.648246 Ga\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"Ga"
],
"chemical_system": "Ce-Ga",
"density": 6.636088619969054,
"density_atomic": 0.050092616124817475,
"volume": 279.48230863238854,
"volume_molar": 12.02201287510005,
"formula_full": "Ce2 Ga12",
"formula_reduced": "CeGa6",
"formula_anonymous": "AB6",
"energy": -52.71564506,
"energy_per_atom": -3.7654032185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.71564506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.296000Z",
"spacegroup": 125
},
{
"id": "mp-20633",
"created_at": "2022-09-04T14:44:58.658651Z",
"structure_string": "Pb4 O8\n1.0\n5.100771 0.000000 0.000000\n0.000000 5.578473 0.000000\n0.000000 0.000000 6.072616\nPb O\n4 8\ndirect\n0.500000 0.750000 0.175942 Pb\n0.000000 0.250000 0.324058 Pb\n0.500000 0.250000 0.824058 Pb\n0.000000 0.750000 0.675942 Pb\n0.266591 0.427704 0.096457 O\n0.766591 0.572296 0.403543 O\n0.233409 0.927704 0.403543 O\n0.733409 0.072296 0.096457 O\n0.266591 0.927704 0.903543 O\n0.766591 0.072296 0.596457 O\n0.233409 0.427704 0.596457 O\n0.733409 0.572296 0.903543 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.194774954636053,
"density_atomic": 0.06944712396443008,
"volume": 172.7933327540856,
"volume_molar": 8.671548101955183,
"formula_full": "Pb4 O8",
"formula_reduced": "PbO2",
"formula_anonymous": "AB2",
"energy": -69.96081506,
"energy_per_atom": -5.830067921666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.46481506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.030000Z",
"spacegroup": 60
},
{
"id": "mp-11788",
"created_at": "2022-09-04T14:45:05.358990Z",
"structure_string": "Yb2 Sm2 Se6\n1.0\n2.037014 -7.217501 0.000000\n2.037014 7.217501 0.000000\n0.000000 0.000000 9.260563\nYb Sm Se\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.248302 0.751698 0.750000 Sm\n0.751698 0.248302 0.250000 Sm\n0.111280 0.888720 0.250000 Se\n0.888720 0.111280 0.750000 Se\n0.642776 0.357224 0.576049 Se\n0.357224 0.642776 0.423951 Se\n0.642776 0.357224 0.923951 Se\n0.357224 0.642776 0.076049 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Sm",
"Se"
],
"chemical_system": "Se-Sm-Yb",
"density": 6.833386105567229,
"density_atomic": 0.03672414954074319,
"volume": 272.3003834004546,
"volume_molar": 16.398312378395055,
"formula_full": "Yb2 Sm2 Se6",
"formula_reduced": "YbSmSe3",
"formula_anonymous": "ABC3",
"energy": -52.56558892,
"energy_per_atom": -5.256558892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.73358892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.800000Z",
"spacegroup": 63
},
{
"id": "mp-1078366",
"created_at": "2022-09-04T14:45:11.723293Z",
"structure_string": "Bi4 S4 O2\n1.0\n3.978733 0.000000 0.000000\n0.000000 3.978733 0.000000\n0.000000 0.000000 14.232676\nBi S O\n4 4 2\ndirect\n0.000000 0.500000 0.866318 Bi\n0.500000 0.000000 0.133682 Bi\n0.500000 0.000000 0.589510 Bi\n0.000000 0.500000 0.410490 Bi\n0.500000 0.000000 0.894267 S\n0.000000 0.500000 0.105733 S\n0.000000 0.500000 0.687915 S\n0.500000 0.000000 0.312085 S\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"S",
"O"
],
"chemical_system": "Bi-O-S",
"density": 7.3419417600498535,
"density_atomic": 0.04438373485969192,
"volume": 225.30776266604192,
"volume_molar": 13.568350610955774,
"formula_full": "Bi4 S4 O2",
"formula_reduced": "Bi2S2O",
"formula_anonymous": "AB2C2",
"energy": -52.01454824000001,
"energy_per_atom": -5.201454824000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.62854824,
"band_gap": 0.9401000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.390000Z",
"spacegroup": 129
},
{
"id": "mp-679983",
"created_at": "2022-09-04T14:45:05.674556Z",
"structure_string": "Cs4 P16 N28\n1.0\n4.757539 0.000000 0.000000\n0.000000 10.095456 0.000000\n0.000000 0.000000 12.546916\nCs P N\n4 16 28\ndirect\n0.726078 0.856697 0.250000 Cs\n0.773922 0.356697 0.250000 Cs\n0.273922 0.143303 0.750000 Cs\n0.226078 0.643303 0.750000 Cs\n0.215839 0.588438 0.129256 P\n0.284161 0.088438 0.370744 P\n0.784161 0.411562 0.629256 P\n0.715839 0.911562 0.870744 P\n0.784161 0.411562 0.870744 P\n0.715839 0.911562 0.629256 P\n0.215839 0.588438 0.370744 P\n0.284161 0.088438 0.129256 P\n0.227413 0.841593 0.999467 P\n0.272587 0.341593 0.500533 P\n0.772587 0.158407 0.499467 P\n0.727413 0.658407 0.000533 P\n0.772587 0.158407 0.000533 P\n0.727413 0.658407 0.499467 P\n0.227413 0.841593 0.500533 P\n0.272587 0.341593 0.999467 P\n0.296804 0.619817 0.250000 N\n0.203196 0.119817 0.250000 N\n0.703196 0.380183 0.750000 N\n0.796804 0.880183 0.750000 N\n0.890818 0.620333 0.106189 N\n0.609182 0.120333 0.393811 N\n0.109182 0.379667 0.606189 N\n0.390818 0.879667 0.893811 N\n0.109182 0.379667 0.893811 N\n0.390818 0.879667 0.606189 N\n0.890818 0.620333 0.393811 N\n0.609182 0.120333 0.106189 N\n0.189385 0.941174 0.096030 N\n0.310615 0.441174 0.403970 N\n0.810615 0.058826 0.596030 N\n0.689385 0.558826 0.903970 N\n0.810615 0.058826 0.903970 N\n0.689385 0.558826 0.596030 N\n0.189385 0.941174 0.403970 N\n0.310615 0.441174 0.096030 N\n0.391207 0.700089 0.044937 N\n0.108793 0.200089 0.455063 N\n0.608793 0.299911 0.544937 N\n0.891207 0.799911 0.955063 N\n0.608793 0.299911 0.955063 N\n0.891207 0.799911 0.544937 N\n0.391207 0.700089 0.455063 N\n0.108793 0.200089 0.044937 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cs",
"P",
"N"
],
"chemical_system": "Cs-N-P",
"density": 3.911158609326441,
"density_atomic": 0.07965186509410052,
"volume": 602.6224237598569,
"volume_molar": 7.560577210446306,
"formula_full": "Cs4 P16 N28",
"formula_reduced": "CsP4N7",
"formula_anonymous": "AB4C7",
"energy": -355.55519994,
"energy_per_atom": -7.407399998750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.44719994,
"band_gap": 3.5845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.250000Z",
"spacegroup": 62
},
{
"id": "mp-651688",
"created_at": "2022-09-04T14:44:56.306597Z",
"structure_string": "Si8 Ag20 O26\n1.0\n8.021849 -0.030331 -1.206007\n-2.262556 8.334324 -3.673766\n0.035486 -0.066497 11.601432\nSi Ag O\n8 20 26\ndirect\n0.778862 0.420733 0.755427 Si\n0.221138 0.579267 0.244573 Si\n0.267957 0.919416 0.245023 Si\n0.557300 0.484444 0.250324 Si\n0.916658 0.023614 0.251322 Si\n0.732043 0.080584 0.754977 Si\n0.442700 0.515556 0.749676 Si\n0.083342 0.976386 0.748678 Si\n0.110754 0.593764 0.641639 Ag\n0.159128 0.409234 0.916636 Ag\n0.576630 0.124070 0.161011 Ag\n0.334066 0.371519 0.432728 Ag\n0.213822 0.171272 0.070146 Ag\n0.150827 0.731451 0.928603 Ag\n0.320200 0.078984 0.569513 Ag\n0.849173 0.268549 0.071397 Ag\n0.840872 0.590766 0.083364 Ag\n0.679800 0.921016 0.430487 Ag\n0.786178 0.828728 0.929854 Ag\n0.985994 0.818361 0.429050 Ag\n0.560932 0.731776 0.083988 Ag\n0.439068 0.268224 0.916012 Ag\n0.632934 0.237195 0.447991 Ag\n0.423370 0.875930 0.838989 Ag\n0.665934 0.628481 0.567272 Ag\n0.889246 0.406236 0.358361 Ag\n0.014006 0.181639 0.570950 Ag\n0.367066 0.762805 0.552009 Ag\n0.594735 0.976520 0.613225 O\n0.620050 0.432176 0.114449 O\n0.724550 0.581957 0.377074 O\n0.356353 0.893574 0.123414 O\n0.830669 0.259355 0.763454 O\n0.883858 0.579236 0.890203 O\n0.185833 0.968675 0.879321 O\n0.275450 0.418043 0.622926 O\n0.643647 0.106426 0.876586 O\n0.405265 0.023480 0.386775 O\n0.433326 0.611086 0.254897 O\n0.169331 0.740645 0.236546 O\n0.116142 0.420764 0.109797 O\n0.814167 0.031325 0.120679 O\n0.174641 0.566637 0.373137 O\n0.825359 0.433363 0.626863 O\n0.183421 0.138340 0.734652 O\n0.561738 0.676381 0.743884 O\n0.933561 0.190014 0.380387 O\n0.112868 0.008678 0.231758 O\n0.887132 0.991322 0.768242 O\n0.379950 0.567824 0.885551 O\n0.066439 0.809986 0.619613 O\n0.816579 0.861660 0.265348 O\n0.438262 0.323619 0.256116 O\n0.566674 0.388914 0.745103 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.010221920033758,
"density_atomic": 0.06985257677304214,
"volume": 773.0566644012473,
"volume_molar": 8.62121490459332,
"formula_full": "Si8 Ag20 O26",
"formula_reduced": "Si4Ag10O13",
"formula_anonymous": "A4B10C13",
"energy": -313.87099474,
"energy_per_atom": -5.812425828518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.00899474,
"band_gap": 0.2730999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.024000Z",
"spacegroup": 2
},
{
"id": "mp-10744",
"created_at": "2022-09-04T14:44:58.673492Z",
"structure_string": "Si6 Pt4\n1.0\n1.970785 -3.413500 0.000000\n1.970785 3.413500 0.000000\n0.000000 0.000000 12.114736\nSi Pt\n6 4\ndirect\n0.333333 0.666667 0.565223 Si\n0.666667 0.333333 0.065223 Si\n0.666667 0.333333 0.434777 Si\n0.333333 0.666667 0.934777 Si\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.333333 0.666667 0.362826 Pt\n0.666667 0.333333 0.862826 Pt\n0.666667 0.333333 0.637174 Pt\n0.333333 0.666667 0.137174 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Si",
"Pt"
],
"chemical_system": "Pt-Si",
"density": 9.666362910997268,
"density_atomic": 0.061350328774531865,
"volume": 162.99831149643754,
"volume_molar": 9.815987754738732,
"formula_full": "Si6 Pt4",
"formula_reduced": "Si3Pt2",
"formula_anonymous": "A2B3",
"energy": -62.010599170000006,
"energy_per_atom": -6.201059917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.010599170000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.896000Z",
"spacegroup": 194
},
{
"id": "mp-510328",
"created_at": "2022-09-04T14:44:57.820908Z",
"structure_string": "Na4 Cu20 C24\n1.0\n7.212225 0.000000 0.000000\n0.000000 7.374015 0.000000\n0.000000 0.000000 10.880646\nNa Cu C\n4 20 24\ndirect\n0.321328 0.059844 0.750000 Na\n0.821328 0.440156 0.250000 Na\n0.178672 0.559844 0.750000 Na\n0.678672 0.940156 0.250000 Na\n0.073700 0.098739 0.250000 Cu\n0.573700 0.401261 0.750000 Cu\n0.426300 0.598739 0.250000 Cu\n0.926300 0.901261 0.750000 Cu\n0.183070 0.052099 0.461130 Cu\n0.683070 0.447901 0.538870 Cu\n0.316930 0.552099 0.038870 Cu\n0.816930 0.947901 0.961130 Cu\n0.816930 0.947901 0.538870 Cu\n0.316930 0.552099 0.461130 Cu\n0.683070 0.447901 0.961130 Cu\n0.183070 0.052099 0.038870 Cu\n0.490968 0.195228 0.448179 Cu\n0.990968 0.304772 0.551821 Cu\n0.009032 0.695228 0.051821 Cu\n0.509032 0.804772 0.948179 Cu\n0.509032 0.804772 0.551821 Cu\n0.009032 0.695228 0.448179 Cu\n0.990968 0.304772 0.948179 Cu\n0.490968 0.195228 0.051821 Cu\n0.760135 0.196405 0.061973 C\n0.260135 0.303595 0.938027 C\n0.739865 0.696405 0.438027 C\n0.239865 0.803595 0.561973 C\n0.239865 0.803595 0.938027 C\n0.739865 0.696405 0.061973 C\n0.260135 0.303595 0.561973 C\n0.760135 0.196405 0.438027 C\n0.917297 0.138897 0.105869 C\n0.417297 0.361103 0.894131 C\n0.582703 0.638897 0.394131 C\n0.082703 0.861103 0.605869 C\n0.082703 0.861103 0.894131 C\n0.582703 0.638897 0.105869 C\n0.417297 0.361103 0.605869 C\n0.917297 0.138897 0.394131 C\n0.353682 0.085418 0.190862 C\n0.853682 0.414582 0.809138 C\n0.146318 0.585418 0.309138 C\n0.646318 0.914582 0.690862 C\n0.646318 0.914582 0.809138 C\n0.146318 0.585418 0.190862 C\n0.853682 0.414582 0.690862 C\n0.353682 0.085418 0.309138 C\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Cu",
"C"
],
"chemical_system": "C-Cu-Na",
"density": 4.738096996139472,
"density_atomic": 0.08294940456602114,
"volume": 578.6659982808654,
"volume_molar": 7.260016863902687,
"formula_full": "Na4 Cu20 C24",
"formula_reduced": "NaCu5C6",
"formula_anonymous": "AB5C6",
"energy": -281.90342306,
"energy_per_atom": -5.872987980416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.90342306,
"band_gap": 1.4166999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.599000Z",
"spacegroup": 62
},
{
"id": "mp-15795",
"created_at": "2022-09-04T14:45:05.701256Z",
"structure_string": "Li1 Dy1 Se2\n1.0\n6.609508 -2.034433 0.000000\n6.609508 2.034433 0.000000\n5.983301 0.000000 3.467654\nLi Dy Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.249006 0.249006 0.249006 Se\n0.750994 0.750994 0.750994 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Dy",
"Se"
],
"chemical_system": "Dy-Li-Se",
"density": 5.829049706507609,
"density_atomic": 0.042892534958967596,
"volume": 93.25632079863153,
"volume_molar": 14.040067265226869,
"formula_full": "Li1 Dy1 Se2",
"formula_reduced": "LiDySe2",
"formula_anonymous": "ABC2",
"energy": -21.22629296,
"energy_per_atom": -5.30657324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.28229296,
"band_gap": 1.5347999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.775000Z",
"spacegroup": 166
},
{
"id": "mp-1191170",
"created_at": "2022-09-04T14:45:07.047232Z",
"structure_string": "U4 Cr4 B16\n1.0\n0.000000 0.000000 3.486141\n5.857905 0.000000 0.000000\n0.000000 11.354255 0.000000\nU Cr B\n4 4 16\ndirect\n0.000000 0.625265 0.349444 U\n0.000000 0.374735 0.650556 U\n0.000000 0.125265 0.150556 U\n0.000000 0.874735 0.849444 U\n0.000000 0.629874 0.088117 Cr\n0.000000 0.370126 0.911883 Cr\n0.000000 0.129874 0.411883 Cr\n0.000000 0.870126 0.588117 Cr\n0.500000 0.783792 0.186944 B\n0.500000 0.216208 0.813056 B\n0.500000 0.283792 0.313056 B\n0.500000 0.716208 0.686944 B\n0.500000 0.864763 0.033172 B\n0.500000 0.135237 0.966828 B\n0.500000 0.364763 0.466828 B\n0.500000 0.635237 0.533172 B\n0.500000 0.885628 0.453838 B\n0.500000 0.114372 0.546162 B\n0.500000 0.385628 0.046162 B\n0.500000 0.614372 0.953838 B\n0.500000 0.972444 0.308256 B\n0.500000 0.027556 0.691744 B\n0.500000 0.472444 0.191744 B\n0.500000 0.527556 0.808256 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Cr",
"B"
],
"chemical_system": "B-Cr-U",
"density": 9.546806139668963,
"density_atomic": 0.10350595226610503,
"volume": 231.87072312805776,
"volume_molar": 5.818158886667297,
"formula_full": "U4 Cr4 B16",
"formula_reduced": "UCrB4",
"formula_anonymous": "ABC4",
"energy": -204.43680967,
"energy_per_atom": -8.518200402916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.43680967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8447438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.657000Z",
"spacegroup": 55
},
{
"id": "mp-998919",
"created_at": "2022-09-04T14:44:57.027298Z",
"structure_string": "Tl1 Cd1 Te2\n1.0\n2.195968 -3.803528 0.000000\n2.195968 3.803528 0.000000\n0.000000 0.000000 7.577732\nTl Cd Te\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.775989 Te\n0.333333 0.666667 0.224011 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"Te"
],
"chemical_system": "Cd-Te-Tl",
"density": 7.503414466958819,
"density_atomic": 0.03159934853634863,
"volume": 126.58488814726078,
"volume_molar": 19.0578003627915,
"formula_full": "Tl1 Cd1 Te2",
"formula_reduced": "TlCdTe2",
"formula_anonymous": "ABC2",
"energy": -11.29817937,
"energy_per_atom": -2.8245448425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.45417937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.366000Z",
"spacegroup": 164
}
]
}