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=-formula_full&page=10263",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=10261",
"results": [
{
"id": "mp-1280464",
"created_at": "2022-09-04T14:40:41.178626Z",
"structure_string": "Co2 H2 O4\n1.0\n-2.867355 -0.022981 0.937745\n1.547816 -2.537685 -0.037399\n4.162385 2.677738 8.079184\nCo H O\n2 2 4\ndirect\n0.000042 0.499957 0.499971 Co\n0.999957 0.000036 0.000028 Co\n0.507609 0.245128 0.777562 H\n0.492379 0.754895 0.222468 H\n0.391558 0.203120 0.598883 O\n0.420856 0.718686 0.114628 O\n0.579056 0.281378 0.885398 O\n0.608543 0.796800 0.401064 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Co",
"H",
"O"
],
"chemical_system": "Co-H-O",
"density": 4.20674361677193,
"density_atomic": 0.110218055778207,
"volume": 72.58338884237341,
"volume_molar": 5.463842305582326,
"formula_full": "Co2 H2 O4",
"formula_reduced": "CoHO2",
"formula_anonymous": "ABC2",
"energy": -50.47809778,
"energy_per_atom": -6.3097622225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.45409778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0010755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.675000Z",
"spacegroup": 166
},
{
"id": "mp-727331",
"created_at": "2022-09-04T14:46:20.328265Z",
"structure_string": "Co2 H2 O4\n1.0\n1.519032 -2.631040 0.000000\n1.519032 2.631040 0.000000\n0.000000 0.000000 8.878478\nCo H O\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.333333 0.666667 0.386386 O\n0.666667 0.333333 0.613614 O\n0.666667 0.333333 0.886386 O\n0.333333 0.666667 0.113614 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Co",
"H",
"O"
],
"chemical_system": "Co-H-O",
"density": 4.30249518882452,
"density_atomic": 0.11272677821787916,
"volume": 70.968053256499,
"volume_molar": 5.3422450771726675,
"formula_full": "Co2 H2 O4",
"formula_reduced": "CoHO2",
"formula_anonymous": "ABC2",
"energy": -50.58643527,
"energy_per_atom": -6.32330440875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.56243527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.241000Z",
"spacegroup": 194
},
{
"id": "mp-1197397",
"created_at": "2022-09-04T14:46:21.799459Z",
"structure_string": "Co2 H28 C4 N20 Cl4 O12\n1.0\n7.935601 0.000000 0.000000\n0.000000 13.272622 0.000000\n-3.964981 0.000000 7.085011\nCo H C N Cl O\n2 28 4 20 4 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.395210 0.816124 0.537705 H\n0.395210 0.683876 0.037705 H\n0.604790 0.183876 0.462295 H\n0.604790 0.316124 0.962295 H\n0.215982 0.867911 0.349437 H\n0.215982 0.632089 0.849437 H\n0.784018 0.132089 0.650563 H\n0.784018 0.367911 0.150563 H\n0.242671 0.056329 0.906277 H\n0.242671 0.443671 0.406277 H\n0.757329 0.943671 0.093723 H\n0.757329 0.556329 0.593723 H\n0.136176 0.845614 0.601968 H\n0.136176 0.654386 0.101968 H\n0.863824 0.154386 0.398032 H\n0.863824 0.345614 0.898032 H\n0.081892 0.953330 0.805464 H\n0.081892 0.546670 0.305464 H\n0.918108 0.046670 0.194536 H\n0.918108 0.453330 0.694536 H\n0.078626 0.209822 0.986036 H\n0.078626 0.290178 0.486036 H\n0.921374 0.790178 0.013964 H\n0.921374 0.709822 0.513964 H\n0.103145 0.287256 0.851220 H\n0.103145 0.212744 0.351220 H\n0.896855 0.712744 0.148780 H\n0.896855 0.787256 0.648780 H\n0.276100 0.981896 0.708954 C\n0.276100 0.518104 0.208954 C\n0.723900 0.018104 0.291046 C\n0.723900 0.481896 0.791046 C\n0.317219 0.881827 0.487120 N\n0.317219 0.618173 0.987120 N\n0.682781 0.118173 0.512880 N\n0.682781 0.381827 0.012880 N\n0.221644 0.902440 0.591302 N\n0.221644 0.597560 0.091302 N\n0.778356 0.097560 0.408698 N\n0.778356 0.402440 0.908698 N\n0.197162 0.995311 0.818812 N\n0.197162 0.504689 0.318812 N\n0.802838 0.004689 0.181188 N\n0.802838 0.495311 0.681188 N\n0.410773 0.043056 0.699805 N\n0.410773 0.456944 0.199805 N\n0.589227 0.956944 0.300195 N\n0.589227 0.543056 0.800195 N\n0.474537 0.127225 0.807318 N\n0.474537 0.372775 0.307318 N\n0.525463 0.872775 0.192682 N\n0.525463 0.627225 0.692682 N\n0.210628 0.095604 0.240547 Cl\n0.210628 0.404396 0.740547 Cl\n0.789372 0.904396 0.759453 Cl\n0.789372 0.595604 0.259453 Cl\n0.591312 0.179743 0.783157 O\n0.591312 0.320257 0.283157 O\n0.408688 0.820257 0.216843 O\n0.408688 0.679743 0.716843 O\n0.422333 0.151415 0.925492 O\n0.422333 0.348585 0.425492 O\n0.577667 0.848585 0.074508 O\n0.577667 0.651415 0.574508 O\n0.006038 0.252076 0.873562 O\n0.006038 0.247924 0.373562 O\n0.993962 0.747924 0.126438 O\n0.993962 0.752076 0.626438 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.7981303417272836,
"density_atomic": 0.09380391439595787,
"volume": 746.2375152546555,
"volume_molar": 6.41992479608026,
"formula_full": "Co2 H28 C4 N20 Cl4 O12",
"formula_reduced": "CoH14C2N10(ClO3)2",
"formula_anonymous": "AB2C2D6E10F14",
"energy": -422.00595202,
"energy_per_atom": -6.028656457428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.80995202,
"band_gap": 1.7506,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0690031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.113000Z",
"spacegroup": 14
},
{
"id": "mp-696766",
"created_at": "2022-09-04T14:42:51.530296Z",
"structure_string": "Co2 H24 Cl4 O12\n1.0\n4.414552 3.526518 -2.766217\n0.023203 7.075695 6.739449\n4.456538 -3.537439 3.961338\nCo H Cl O\n2 24 4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.497936 0.317219 0.130152 H\n0.996264 0.816132 0.630958 H\n0.502064 0.682781 0.869848 H\n0.003736 0.183868 0.369042 H\n0.484187 0.781522 0.048385 H\n0.985245 0.281663 0.548794 H\n0.515813 0.218478 0.951615 H\n0.014755 0.718337 0.451206 H\n0.633241 0.570145 0.156456 H\n0.132922 0.069271 0.654466 H\n0.825662 0.761183 0.959790 H\n0.324281 0.261648 0.465255 H\n0.366759 0.429855 0.843544 H\n0.867078 0.930729 0.345534 H\n0.174338 0.238817 0.040210 H\n0.675719 0.738352 0.534745 H\n0.063551 0.723413 0.052083 H\n0.564719 0.224231 0.552079 H\n0.835009 0.494081 0.281829 H\n0.334143 0.992554 0.780063 H\n0.936449 0.276587 0.947917 H\n0.435281 0.775769 0.447921 H\n0.164991 0.505919 0.718171 H\n0.665857 0.007446 0.219937 H\n0.163090 0.562391 0.287604 Cl\n0.664602 0.062545 0.786533 Cl\n0.836910 0.437609 0.712396 Cl\n0.335398 0.937454 0.213467 Cl\n0.422417 0.292735 0.008283 O\n0.921733 0.792803 0.508008 O\n0.577583 0.707265 0.991717 O\n0.078267 0.207197 0.491992 O\n0.677835 0.494750 0.256822 O\n0.176822 0.994547 0.755977 O\n0.974325 0.788982 0.959800 O\n0.472663 0.289761 0.461887 O\n0.322165 0.505250 0.743177 O\n0.823178 0.005453 0.244024 O\n0.025675 0.211018 0.040200 O\n0.527337 0.710239 0.538113 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O",
"density": 1.872352442724471,
"density_atomic": 0.0995192277137539,
"volume": 422.0289984645395,
"volume_molar": 6.05123341322686,
"formula_full": "Co2 H24 Cl4 O12",
"formula_reduced": "CoH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
"energy": -215.13597096000004,
"energy_per_atom": -5.1222850228571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.15997096,
"band_gap": 3.0715,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.756000Z",
"spacegroup": 12
},
{
"id": "mp-1203870",
"created_at": "2022-09-04T14:41:22.665012Z",
"structure_string": "Co2 H24 C16 S4 N12 O4\n1.0\n-8.144524 0.000000 1.011068\n0.118254 0.000000 -9.624602\n0.000000 -10.379504 0.000000\nCo H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.770712 0.050793 0.710966 H\n0.270712 0.550793 0.789034 H\n0.229288 0.949207 0.289034 H\n0.729288 0.449207 0.210966 H\n0.907069 0.936147 0.648360 H\n0.407069 0.436147 0.851640 H\n0.092931 0.063853 0.351640 H\n0.592931 0.563853 0.148360 H\n0.974332 0.056381 0.777935 H\n0.474332 0.556381 0.722065 H\n0.025668 0.943619 0.222065 H\n0.525668 0.443619 0.277935 H\n0.948737 0.716800 0.967425 H\n0.448737 0.216800 0.532575 H\n0.051263 0.283200 0.032575 H\n0.551263 0.783200 0.467425 H\n0.064729 0.885091 0.926123 H\n0.564729 0.385091 0.573877 H\n0.935271 0.114909 0.073877 H\n0.435271 0.614909 0.426123 H\n0.019731 0.748062 0.805937 H\n0.519731 0.248062 0.694063 H\n0.980269 0.251938 0.194063 H\n0.480269 0.751938 0.305937 H\n0.641013 0.055238 0.293918 C\n0.141013 0.555238 0.206082 C\n0.358987 0.944762 0.706082 C\n0.858987 0.444762 0.793918 C\n0.810276 0.191644 0.432405 C\n0.310276 0.691644 0.067595 C\n0.189724 0.808356 0.567595 C\n0.689724 0.308356 0.932405 C\n0.869654 0.989446 0.734811 C\n0.369654 0.489446 0.765189 C\n0.130346 0.010554 0.265189 C\n0.630346 0.510554 0.234811 C\n0.975624 0.796914 0.892478 C\n0.475624 0.296914 0.607522 C\n0.024376 0.203086 0.107522 C\n0.524376 0.703086 0.392478 C\n0.785495 0.858353 0.849791 S\n0.285495 0.358353 0.650209 S\n0.214505 0.141647 0.150209 S\n0.714505 0.641647 0.349791 S\n0.565532 0.025212 0.199006 N\n0.065532 0.525212 0.300994 N\n0.434468 0.974788 0.800994 N\n0.934468 0.474788 0.699006 N\n0.898513 0.291029 0.467780 N\n0.398513 0.791029 0.032220 N\n0.101487 0.708971 0.532220 N\n0.601487 0.208971 0.967780 N\n0.716958 0.075907 0.403587 N\n0.216958 0.575907 0.096413 N\n0.283042 0.924093 0.596413 N\n0.783042 0.424093 0.903587 N\n0.740695 0.940066 0.968243 O\n0.240695 0.440066 0.531757 O\n0.259305 0.059934 0.031757 O\n0.759305 0.559934 0.468243 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.419712962146687,
"density_atomic": 0.07631844721881521,
"volume": 812.3855012699314,
"volume_molar": 7.8908061935978795,
"formula_full": "Co2 H24 C16 S4 N12 O4",
"formula_reduced": "CoH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -389.34787148,
"energy_per_atom": -6.279804378709677,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.99187148,
"band_gap": 2.1355,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.989000Z",
"spacegroup": 14
},
{
"id": "mp-1182045",
"created_at": "2022-09-04T14:40:57.159883Z",
"structure_string": "Co2 H20 Se4 O20\n1.0\n4.393812 6.708915 0.000000\n-4.393812 6.708915 0.000000\n0.000000 5.744093 9.112291\nCo H Se O\n2 20 4 20\ndirect\n0.074914 0.925086 0.250000 Co\n0.925086 0.074914 0.750000 Co\n0.280919 0.259939 0.031258 H\n0.740061 0.719081 0.468742 H\n0.719081 0.740061 0.968742 H\n0.259939 0.280919 0.531258 H\n0.591972 0.301579 0.415590 H\n0.698421 0.408028 0.084410 H\n0.408028 0.698421 0.584410 H\n0.301579 0.591972 0.915590 H\n0.336937 0.569060 0.337235 H\n0.430940 0.663063 0.162765 H\n0.663063 0.430940 0.662765 H\n0.569060 0.336937 0.837235 H\n0.292654 0.292790 0.295721 H\n0.707210 0.707346 0.204279 H\n0.707346 0.707210 0.704279 H\n0.292790 0.292654 0.795721 H\n0.311726 0.401810 0.588801 H\n0.598190 0.688274 0.911199 H\n0.688274 0.598190 0.411199 H\n0.401810 0.311726 0.088801 H\n0.898032 0.767194 0.623039 Se\n0.232806 0.101968 0.876961 Se\n0.101968 0.232806 0.376961 Se\n0.767194 0.898032 0.123039 Se\n0.980957 0.813465 0.158482 O\n0.186535 0.019043 0.341518 O\n0.019043 0.186535 0.841518 O\n0.813465 0.980957 0.658482 O\n0.884124 0.819044 0.451869 O\n0.180956 0.115876 0.048131 O\n0.115876 0.180956 0.548131 O\n0.819044 0.884124 0.951869 O\n0.286281 0.661985 0.661184 O\n0.338015 0.713719 0.838816 O\n0.713719 0.338015 0.338816 O\n0.661985 0.286281 0.161184 O\n0.782714 0.217286 0.250000 O\n0.217286 0.782714 0.750000 O\n0.318947 0.681053 0.250000 O\n0.681053 0.318947 0.750000 O\n0.353411 0.357204 0.506130 O\n0.642796 0.646589 0.993870 O\n0.646589 0.642796 0.493870 O\n0.357204 0.353411 0.006130 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se",
"density": 2.3919733594626913,
"density_atomic": 0.08562616539867078,
"volume": 537.2189655559897,
"volume_molar": 7.033061368521221,
"formula_full": "Co2 H20 Se4 O20",
"formula_reduced": "CoH10(SeO5)2",
"formula_anonymous": "AB2C10D10",
"energy": -237.90067151,
"energy_per_atom": -5.171753728478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.88467151,
"band_gap": 2.0352,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.378000Z",
"spacegroup": 15
},
{
"id": "mp-1202295",
"created_at": "2022-09-04T14:48:26.785344Z",
"structure_string": "Co2 H20 Se2 O18\n1.0\n-0.016262 0.016630 -6.171348\n6.075918 0.028913 -2.125168\n-2.301741 -10.536054 1.629088\nCo H Se O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.768112 0.719087 0.013265 H\n0.231888 0.280913 0.986735 H\n0.746435 0.902123 0.146744 H\n0.253565 0.097877 0.853256 H\n0.912282 0.337159 0.203601 H\n0.087718 0.662841 0.796399 H\n0.665944 0.359005 0.127773 H\n0.334056 0.640995 0.872227 H\n0.647949 0.335213 0.359414 H\n0.352051 0.664787 0.640586 H\n0.548668 0.606789 0.398651 H\n0.451332 0.393211 0.601349 H\n0.101756 0.805884 0.405638 H\n0.898244 0.194116 0.594362 H\n0.826620 0.866154 0.390316 H\n0.173380 0.133846 0.609684 H\n0.292167 0.618074 0.127360 H\n0.707833 0.381926 0.872640 H\n0.251237 0.444067 0.191870 H\n0.748763 0.555933 0.808130 H\n0.348060 0.027062 0.289017 Se\n0.651940 0.972938 0.710983 Se\n0.281958 0.908611 0.137729 O\n0.718042 0.091389 0.862271 O\n0.616149 0.045122 0.298283 O\n0.383851 0.954878 0.701717 O\n0.337880 0.869355 0.386962 O\n0.662120 0.130645 0.613038 O\n0.163627 0.289819 0.324513 O\n0.836373 0.710181 0.675487 O\n0.839612 0.827191 0.072746 O\n0.160388 0.172809 0.927254 O\n0.832823 0.314445 0.117987 O\n0.167177 0.685555 0.882013 O\n0.685694 0.474393 0.403554 O\n0.314306 0.525607 0.596446 O\n0.970045 0.758117 0.417899 O\n0.029955 0.241883 0.582101 O\n0.338776 0.454853 0.127086 O\n0.661224 0.545147 0.872914 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se",
"density": 2.455199713957834,
"density_atomic": 0.10634644203982682,
"volume": 394.93563860153375,
"volume_molar": 5.6627571590450625,
"formula_full": "Co2 H20 Se2 O18",
"formula_reduced": "CoH10SeO9",
"formula_anonymous": "ABC9D10",
"energy": -230.91890172,
"energy_per_atom": -5.4980690885714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.27690172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.466000Z",
"spacegroup": 2
},
{
"id": "mp-24037",
"created_at": "2022-09-04T14:39:15.438986Z",
"structure_string": "Co2 H18 C6 N12\n1.0\n4.827142 -5.495195 0.000000\n4.827142 5.495195 0.000000\n-1.428562 0.000000 7.173401\nCo H C N\n2 18 6 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.649399 0.452372 0.201034 H\n0.201034 0.649399 0.452372 H\n0.798966 0.350601 0.547628 H\n0.547628 0.798966 0.350601 H\n0.434934 0.339923 0.160704 H\n0.160704 0.434934 0.339923 H\n0.339923 0.160704 0.434934 H\n0.565066 0.660077 0.839296 H\n0.839296 0.565066 0.660077 H\n0.660077 0.839296 0.565066 H\n0.601979 0.249306 0.273990 H\n0.350601 0.547628 0.798966 H\n0.249306 0.273990 0.601979 H\n0.398021 0.750694 0.726010 H\n0.726010 0.398021 0.750694 H\n0.750694 0.726010 0.398021 H\n0.452372 0.201034 0.649399 H\n0.273990 0.601979 0.249306 H\n0.225732 0.950318 0.122442 C\n0.774268 0.049682 0.877558 C\n0.950318 0.122442 0.225732 C\n0.877558 0.774268 0.049682 C\n0.049682 0.877558 0.774268 C\n0.122442 0.225732 0.950318 C\n0.259932 0.551851 0.372231 N\n0.740068 0.448149 0.627769 N\n0.627769 0.740068 0.448149 N\n0.448149 0.627769 0.740068 N\n0.077165 0.796084 0.633420 N\n0.633420 0.077165 0.796084 N\n0.796084 0.633420 0.077165 N\n0.551851 0.372231 0.259932 N\n0.366580 0.922835 0.203916 N\n0.203916 0.366580 0.922835 N\n0.372231 0.259932 0.551851 N\n0.922835 0.203916 0.366580 N\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"N"
],
"chemical_system": "C-Co-H-N",
"density": 1.6412940325583703,
"density_atomic": 0.09985166456176144,
"volume": 380.5645120367101,
"volume_molar": 6.031086999331006,
"formula_full": "Co2 H18 C6 N12",
"formula_reduced": "CoH9(CN2)3",
"formula_anonymous": "AB3C6D9",
"energy": -240.28119396,
"energy_per_atom": -6.323189314736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.94919396,
"band_gap": 2.8895,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.999000Z",
"spacegroup": 148
},
{
"id": "mp-1204801",
"created_at": "2022-09-04T14:43:00.660482Z",
"structure_string": "Co2 H16 Se4 Cl4 O16\n1.0\n-5.168303 0.000000 0.248399\n0.045778 0.000000 -6.560233\n0.000000 -14.970597 0.000000\nCo H Se Cl O\n2 16 4 4 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.083412 0.213929 0.696611 H\n0.916588 0.286071 0.196611 H\n0.916588 0.786071 0.303389 H\n0.083412 0.713929 0.803389 H\n0.707278 0.333657 0.769586 H\n0.292722 0.166343 0.269586 H\n0.292722 0.666343 0.230414 H\n0.707278 0.833657 0.730414 H\n0.423062 0.339607 0.078500 H\n0.576938 0.160393 0.578500 H\n0.576938 0.660393 0.921500 H\n0.423062 0.839607 0.421500 H\n0.227098 0.152310 0.056343 H\n0.772902 0.347690 0.556343 H\n0.772902 0.847690 0.943657 H\n0.227098 0.652310 0.443657 H\n0.292906 0.292296 0.831008 Se\n0.707094 0.207704 0.331008 Se\n0.707094 0.707704 0.168992 Se\n0.292906 0.792296 0.668992 Se\n0.762539 0.196431 0.941822 Cl\n0.237461 0.303569 0.441822 Cl\n0.237461 0.803569 0.058178 Cl\n0.762539 0.696431 0.558178 Cl\n0.046409 0.313172 0.744821 O\n0.953591 0.186828 0.244821 O\n0.953591 0.686828 0.255179 O\n0.046409 0.813172 0.755179 O\n0.237359 0.514547 0.883891 O\n0.762641 0.985453 0.383891 O\n0.762641 0.485453 0.116109 O\n0.237359 0.014547 0.616109 O\n0.534636 0.385908 0.754888 O\n0.465364 0.114092 0.254888 O\n0.465364 0.614092 0.245112 O\n0.534636 0.885908 0.745112 O\n0.239526 0.300715 0.067650 O\n0.760474 0.199285 0.567650 O\n0.760474 0.699285 0.932350 O\n0.239526 0.800715 0.432350 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Co",
"H",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O-Se",
"density": 2.7739442699866093,
"density_atomic": 0.08277298520063321,
"volume": 507.41192791580875,
"volume_molar": 7.275490602885652,
"formula_full": "Co2 H16 Se4 Cl4 O16",
"formula_reduced": "CoH8Se2(ClO4)2",
"formula_anonymous": "AB2C2D8E8",
"energy": -218.60876208,
"energy_per_atom": -5.204970525714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.88476208,
"band_gap": 1.8892,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0009745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.211000Z",
"spacegroup": 14
},
{
"id": "mp-1181555",
"created_at": "2022-09-04T14:43:50.025396Z",
"structure_string": "Co2 H16 Se4 Cl4 O16\n1.0\n18.069007 0.000000 0.000000\n0.000000 5.199733 0.000000\n0.000000 1.307610 7.119382\nCo H Se Cl O\n2 16 4 4 16\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.849426 0.862444 0.209786 H\n0.382126 0.222255 0.864773 H\n0.041845 0.753878 0.147771 H\n0.541845 0.246122 0.352229 H\n0.422456 0.470700 0.933500 H\n0.077544 0.470700 0.433500 H\n0.958155 0.246122 0.852229 H\n0.150574 0.137556 0.790214 H\n0.458155 0.753878 0.647771 H\n0.577544 0.529300 0.066500 H\n0.117874 0.222255 0.364773 H\n0.882126 0.777745 0.635227 H\n0.617874 0.777745 0.135227 H\n0.650574 0.862444 0.709786 H\n0.349426 0.137556 0.290214 H\n0.922456 0.529300 0.566500 H\n0.694322 0.649643 0.639456 Se\n0.305678 0.350357 0.360544 Se\n0.194322 0.350357 0.860544 Se\n0.805678 0.649643 0.139456 Se\n0.415021 0.580150 0.358270 Cl\n0.084979 0.580150 0.858270 Cl\n0.915021 0.419850 0.141730 Cl\n0.584979 0.419850 0.641730 Cl\n0.912357 0.729111 0.534907 O\n0.061163 0.893903 0.208720 O\n0.066699 0.762356 0.408794 O\n0.412357 0.270889 0.965093 O\n0.433301 0.762356 0.908794 O\n0.711382 0.789973 0.418161 O\n0.087643 0.270889 0.465093 O\n0.933301 0.237644 0.591206 O\n0.438837 0.893903 0.708720 O\n0.566699 0.237644 0.091206 O\n0.288618 0.210027 0.581839 O\n0.788618 0.789973 0.918161 O\n0.938837 0.106097 0.791280 O\n0.587643 0.729111 0.034907 O\n0.211382 0.210027 0.081839 O\n0.561163 0.106097 0.291280 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Co",
"H",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O-Se",
"density": 2.1042666764673887,
"density_atomic": 0.06279017078820462,
"volume": 668.8945016835321,
"volume_molar": 9.590897244591162,
"formula_full": "Co2 H16 Se4 Cl4 O16",
"formula_reduced": "CoH8Se2(ClO4)2",
"formula_anonymous": "AB2C2D8E8",
"energy": -202.80782278,
"energy_per_atom": -4.828757685238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.08382278,
"band_gap": 0.765,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.824000Z",
"spacegroup": 14
},
{
"id": "mp-1178433",
"created_at": "2022-09-04T14:43:49.881377Z",
"structure_string": "Co2 H16 S4 O24\n1.0\n11.571222 0.000000 -0.269599\n0.000000 8.296838 0.000000\n-1.170648 0.000000 5.584049\nCo H S O\n2 16 4 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.021959 0.715473 0.217119 H\n0.151329 0.131273 0.780124 H\n0.180733 0.941253 0.793195 H\n0.140284 0.809763 0.321612 H\n0.359716 0.309763 0.678388 H\n0.319267 0.441253 0.206805 H\n0.348671 0.631273 0.219876 H\n0.478041 0.215473 0.782881 H\n0.521959 0.784527 0.217119 H\n0.651329 0.368727 0.780124 H\n0.680733 0.558747 0.793195 H\n0.640284 0.690237 0.321612 H\n0.859716 0.190237 0.678388 H\n0.819267 0.058747 0.206805 H\n0.848671 0.868727 0.219876 H\n0.978041 0.284527 0.782881 H\n0.133279 0.285217 0.365043 S\n0.366721 0.785217 0.634957 S\n0.633279 0.214783 0.365043 S\n0.866721 0.714783 0.634957 S\n0.072425 0.125565 0.286011 O\n0.076626 0.416514 0.208514 O\n0.074661 0.798360 0.177773 O\n0.126458 0.309032 0.619303 O\n0.148734 0.030631 0.873899 O\n0.239499 0.774366 0.645694 O\n0.260501 0.274366 0.354306 O\n0.351266 0.530631 0.126101 O\n0.373542 0.809032 0.380697 O\n0.425339 0.298360 0.822227 O\n0.423374 0.916514 0.791486 O\n0.427575 0.625565 0.713989 O\n0.572425 0.374435 0.286011 O\n0.576626 0.083486 0.208514 O\n0.574661 0.701640 0.177773 O\n0.626458 0.190968 0.619303 O\n0.648734 0.469369 0.873899 O\n0.739499 0.725634 0.645694 O\n0.760501 0.225634 0.354306 O\n0.851266 0.969369 0.126101 O\n0.873542 0.690968 0.380697 O\n0.925339 0.201640 0.822227 O\n0.923374 0.583486 0.791486 O\n0.927575 0.874435 0.713989 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S",
"density": 2.0115355595534656,
"density_atomic": 0.08622699765253716,
"volume": 533.4756080150552,
"volume_molar": 6.98405479020271,
"formula_full": "Co2 H16 S4 O24",
"formula_reduced": "CoH8(SO6)2",
"formula_anonymous": "AB2C8D12",
"energy": -266.76784686,
"energy_per_atom": -5.799301018695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.00384686,
"band_gap": 0.0221999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.408000Z",
"spacegroup": 14
},
{
"id": "mp-1196899",
"created_at": "2022-09-04T14:41:05.222334Z",
"structure_string": "Co2 H16 N4 O4 F8\n1.0\n-0.110634 0.000000 -5.743421\n0.000000 -5.963898 0.000000\n-8.524655 0.000000 0.508422\nCo H N O F\n2 16 4 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.465795 0.168579 0.744194 H\n0.034205 0.668579 0.255806 H\n0.534205 0.831421 0.255806 H\n0.965795 0.331421 0.744194 H\n0.443449 0.904891 0.827338 H\n0.056551 0.404891 0.172662 H\n0.556551 0.095109 0.172662 H\n0.943449 0.595109 0.827338 H\n0.634953 0.957216 0.680528 H\n0.865047 0.457216 0.319472 H\n0.365047 0.042784 0.319472 H\n0.134953 0.542784 0.680528 H\n0.152673 0.974736 0.659676 H\n0.347327 0.474736 0.340324 H\n0.847327 0.025264 0.340324 H\n0.652673 0.525264 0.659676 H\n0.473580 0.994400 0.723460 N\n0.026420 0.494400 0.276540 N\n0.526420 0.005600 0.276540 N\n0.973580 0.505600 0.723460 N\n0.302463 0.929972 0.607648 O\n0.197537 0.429972 0.392352 O\n0.697537 0.070028 0.392352 O\n0.802463 0.570028 0.607648 O\n0.285764 0.782851 0.967922 F\n0.214236 0.282851 0.032078 F\n0.714236 0.217149 0.032078 F\n0.785764 0.717149 0.967922 F\n0.963899 0.060224 0.764443 F\n0.536101 0.560224 0.235557 F\n0.036101 0.939776 0.235557 F\n0.463899 0.439776 0.764443 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Co",
"H",
"N",
"O",
"F"
],
"chemical_system": "Co-F-H-N-O",
"density": 2.30623847365079,
"density_atomic": 0.1163061262271075,
"volume": 292.33197857187,
"volume_molar": 5.177836245909132,
"formula_full": "Co2 H16 N4 O4 F8",
"formula_reduced": "CoH8N2(OF2)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -178.72465132,
"energy_per_atom": -5.256607391764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.56065132,
"band_gap": 3.1919000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0002192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.191000Z",
"spacegroup": 14
}
]
}