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_reduced&page=10224",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10222",
"results": [
{
"id": "mp-772431",
"created_at": "2022-09-04T14:42:45.631178Z",
"structure_string": "Co2 H16 C4 O20\n1.0\n6.031327 0.000000 0.000000\n0.000000 6.458808 0.000000\n0.000000 4.965022 10.909655\nCo H C O\n2 16 4 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.683747 0.284813 0.930587 H\n0.690272 0.788455 0.982728 H\n0.911178 0.421991 0.884685 H\n0.852613 0.829270 0.860181 H\n0.411178 0.578009 0.615315 H\n0.352613 0.170730 0.639819 H\n0.183747 0.715187 0.569413 H\n0.190272 0.211545 0.517272 H\n0.809728 0.788455 0.482728 H\n0.816253 0.284813 0.430587 H\n0.647387 0.829270 0.360181 H\n0.588822 0.421991 0.384685 H\n0.147387 0.170730 0.139819 H\n0.088822 0.578009 0.115315 H\n0.309728 0.211545 0.017272 H\n0.316253 0.715187 0.069413 H\n0.344148 0.253775 0.825395 C\n0.844148 0.746225 0.674605 C\n0.155852 0.253775 0.325395 C\n0.655852 0.746225 0.174605 C\n0.847472 0.283596 0.953700 O\n0.429372 0.326586 0.900738 O\n0.789549 0.904578 0.913448 O\n0.175402 0.110419 0.857121 O\n0.915963 0.688594 0.783569 O\n0.415963 0.311406 0.716431 O\n0.675402 0.889581 0.642879 O\n0.929372 0.673414 0.599262 O\n0.347472 0.716404 0.546300 O\n0.289549 0.095422 0.586552 O\n0.710451 0.904578 0.413448 O\n0.652528 0.283596 0.453700 O\n0.070628 0.326586 0.400738 O\n0.324598 0.110419 0.357121 O\n0.584037 0.688594 0.283569 O\n0.084037 0.311406 0.216431 O\n0.824598 0.889581 0.142879 O\n0.210451 0.095422 0.086552 O\n0.570628 0.673414 0.099262 O\n0.152528 0.716404 0.046300 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 1.9615415388734816,
"density_atomic": 0.09882641099337851,
"volume": 424.98760784517464,
"volume_molar": 6.093655227855528,
"formula_full": "Co2 H16 C4 O20",
"formula_reduced": "CoH8(CO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -261.05998229,
"energy_per_atom": -6.215713864047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.04398229,
"band_gap": 0.4276,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.736000Z",
"spacegroup": 14
},
{
"id": "mp-1204386",
"created_at": "2022-09-04T14:43:58.300018Z",
"structure_string": "Co3 H24 C6 O24\n1.0\n6.261589 0.000000 0.000000\n2.746169 8.305938 0.000000\n1.143309 3.405393 10.527416\nCo H C O\n3 24 6 24\ndirect\n0.515217 0.851832 0.320374 Co\n0.484783 0.148168 0.679626 Co\n0.500000 0.500000 0.000000 Co\n0.718363 0.039337 0.135143 H\n0.281637 0.960663 0.864857 H\n0.808182 0.028600 0.265438 H\n0.191818 0.971400 0.734562 H\n0.191639 0.780676 0.490355 H\n0.808361 0.219324 0.509645 H\n0.210599 0.666864 0.395995 H\n0.789401 0.333136 0.604005 H\n0.169954 0.359734 0.089995 H\n0.830046 0.640266 0.910005 H\n0.201523 0.455691 0.191329 H\n0.798477 0.544309 0.808671 H\n0.972566 0.861438 0.658819 H\n0.027434 0.138562 0.341181 H\n0.203639 0.722864 0.711130 H\n0.796361 0.277136 0.288870 H\n0.973996 0.230197 0.005615 H\n0.026004 0.769803 0.994385 H\n0.202562 0.098910 0.070841 H\n0.797438 0.901090 0.929159 H\n0.980655 0.543314 0.336358 H\n0.019345 0.456686 0.663642 H\n0.199097 0.398150 0.403850 H\n0.800903 0.601850 0.596150 H\n0.434380 0.767649 0.109558 C\n0.565620 0.232351 0.890442 C\n0.603977 0.610565 0.196732 C\n0.396023 0.389435 0.803268 C\n0.405986 0.075726 0.461633 C\n0.594014 0.924274 0.538367 C\n0.378819 0.900246 0.142852 O\n0.621181 0.099754 0.857148 O\n0.676737 0.630406 0.291961 O\n0.323263 0.369594 0.708039 O\n0.363382 0.753218 0.011998 O\n0.636618 0.246782 0.988002 O\n0.658623 0.473742 0.169562 O\n0.341377 0.526258 0.830438 O\n0.343909 0.067348 0.359443 O\n0.656091 0.932652 0.640557 O\n0.674085 0.801445 0.493506 O\n0.325915 0.198555 0.506494 O\n0.766365 0.960889 0.220486 O\n0.233635 0.039111 0.779514 O\n0.251180 0.761166 0.409256 O\n0.748820 0.238834 0.590744 O\n0.233378 0.444074 0.105168 O\n0.766622 0.555926 0.894832 O\n0.137416 0.835426 0.648377 O\n0.862584 0.164574 0.351623 O\n0.122797 0.220676 0.032181 O\n0.877203 0.779324 0.967819 O\n0.146390 0.512017 0.339944 O\n0.853610 0.487983 0.660056 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 1.992717997849186,
"density_atomic": 0.10410697512223177,
"volume": 547.5137466349054,
"volume_molar": 5.784569912755047,
"formula_full": "Co3 H24 C6 O24",
"formula_reduced": "CoH8(CO4)2",
"formula_anonymous": "AB2C8D8",
"energy": -354.22433231,
"energy_per_atom": -6.214461970350878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.82233231,
"band_gap": 2.2106,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0130886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.936000Z",
"spacegroup": 2
},
{
"id": "mp-1200121",
"created_at": "2022-09-04T14:40:09.093716Z",
"structure_string": "Co2 H16 C8 O16\n1.0\n-0.003374 0.000000 -7.023486\n-4.474727 -6.682364 0.788633\n-4.474727 6.682364 0.788633\nCo H C O\n2 16 8 16\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.266626 0.227337 0.476507 H\n0.233374 0.523493 0.772663 H\n0.733374 0.772663 0.523493 H\n0.766626 0.476507 0.227337 H\n0.453494 0.278538 0.404122 H\n0.046506 0.595878 0.721462 H\n0.546506 0.721462 0.595878 H\n0.953494 0.404122 0.278538 H\n0.136282 0.861100 0.555054 H\n0.363718 0.444946 0.138900 H\n0.863718 0.138900 0.444946 H\n0.636282 0.555054 0.861100 H\n0.129296 0.846041 0.350843 H\n0.370704 0.649157 0.153959 H\n0.870704 0.153959 0.649157 H\n0.629296 0.350843 0.846041 H\n0.492444 0.949856 0.100975 C\n0.007556 0.899025 0.050144 C\n0.507556 0.050144 0.899025 C\n0.992444 0.100975 0.949856 C\n0.498587 0.869558 0.906264 C\n0.001413 0.093736 0.130442 C\n0.501413 0.130442 0.093736 C\n0.998587 0.906264 0.869558 C\n0.407902 0.243181 0.501796 O\n0.092098 0.498204 0.756819 O\n0.592098 0.756819 0.498204 O\n0.907902 0.501796 0.243181 O\n0.482949 0.882931 0.219051 O\n0.017051 0.780949 0.117069 O\n0.517051 0.117069 0.780949 O\n0.982949 0.219051 0.882931 O\n0.498227 0.710982 0.794995 O\n0.001773 0.205005 0.289018 O\n0.501773 0.289018 0.205005 O\n0.998227 0.794995 0.710982 O\n0.208433 0.896024 0.471137 O\n0.291567 0.528863 0.103976 O\n0.791567 0.103976 0.528863 O\n0.708433 0.471137 0.896024 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 1.921459557742909,
"density_atomic": 0.09998460443515353,
"volume": 420.06467132887155,
"volume_molar": 6.023068045346669,
"formula_full": "Co2 H16 C8 O16",
"formula_reduced": "CoH8(CO2)4",
"formula_anonymous": "AB4C8D8",
"energy": -268.50676441,
"energy_per_atom": -6.393018200238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.23876441,
"band_gap": 1.6046,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.661000Z",
"spacegroup": 15
},
{
"id": "mp-1182181",
"created_at": "2022-09-04T14:44:48.305861Z",
"structure_string": "Co4 H32 Cl8 O16\n1.0\n10.888280 0.000000 -4.156575\n0.000000 9.655869 0.000000\n0.008606 0.000000 6.118041\nCo H Cl O\n4 32 8 16\ndirect\n0.269196 0.322211 0.752805 Co\n0.230804 0.822211 0.247195 Co\n0.730804 0.677789 0.247195 Co\n0.769196 0.177789 0.752805 Co\n0.428060 0.298443 0.534312 H\n0.071940 0.798443 0.465688 H\n0.571940 0.701557 0.465688 H\n0.928060 0.201557 0.534312 H\n0.297107 0.306470 0.331492 H\n0.202893 0.806470 0.668508 H\n0.702893 0.693530 0.668508 H\n0.797107 0.193530 0.331492 H\n0.194683 0.480735 0.034514 H\n0.305317 0.980735 0.965486 H\n0.805317 0.519265 0.965486 H\n0.694683 0.019265 0.034514 H\n0.114142 0.347957 0.990642 H\n0.385858 0.847957 0.009358 H\n0.885858 0.652043 0.009358 H\n0.614142 0.152043 0.990642 H\n0.382489 0.559802 0.690291 H\n0.117511 0.059802 0.309709 H\n0.617511 0.440198 0.309709 H\n0.882489 0.940198 0.690291 H\n0.410443 0.555375 0.966898 H\n0.089557 0.055375 0.033102 H\n0.589557 0.444625 0.033102 H\n0.910443 0.944625 0.966898 H\n0.063010 0.410786 0.384931 H\n0.436990 0.910786 0.615069 H\n0.936990 0.589214 0.615069 H\n0.563010 0.089214 0.384931 H\n0.149851 0.541642 0.473314 H\n0.350149 0.041642 0.526686 H\n0.850149 0.458358 0.526686 H\n0.649851 0.958358 0.473314 H\n0.118555 0.136042 0.643322 Cl\n0.381445 0.636042 0.356678 Cl\n0.881445 0.863958 0.356678 Cl\n0.618555 0.363958 0.643322 Cl\n0.434117 0.184813 0.022865 Cl\n0.065883 0.684813 0.977135 Cl\n0.565883 0.815187 0.977135 Cl\n0.934117 0.315187 0.022865 Cl\n0.340603 0.270588 0.491119 O\n0.159397 0.770588 0.508881 O\n0.659397 0.729412 0.508881 O\n0.840603 0.229412 0.491119 O\n0.200353 0.378789 0.026929 O\n0.299647 0.878789 0.973071 O\n0.799647 0.621211 0.973071 O\n0.700353 0.121211 0.026929 O\n0.370218 0.507057 0.819145 O\n0.129782 0.007057 0.180855 O\n0.629782 0.492943 0.180855 O\n0.870218 0.992943 0.819145 O\n0.131655 0.448786 0.516406 O\n0.368345 0.948786 0.483594 O\n0.868345 0.551214 0.483594 O\n0.631655 0.051214 0.516406 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Co",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O",
"density": 2.083770607730907,
"density_atomic": 0.09322986877689753,
"volume": 643.5705722549303,
"volume_molar": 6.459454291854902,
"formula_full": "Co4 H32 Cl8 O16",
"formula_reduced": "CoH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -305.23918336,
"energy_per_atom": -5.087319722666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.78318336,
"band_gap": 3.2609,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.281000Z",
"spacegroup": 14
},
{
"id": "mp-1238424",
"created_at": "2022-09-04T14:43:15.037769Z",
"structure_string": "Co4 H32 Cl8 O16\n1.0\n10.794116 0.000000 0.000000\n0.000000 6.146968 0.000000\n0.000000 1.136937 12.691381\nCo H Cl O\n4 32 8 16\ndirect\n0.622941 0.099382 0.748937 Co\n0.122941 0.900618 0.751063 Co\n0.377059 0.900618 0.251063 Co\n0.877059 0.099382 0.248937 Co\n0.715515 0.456288 0.633350 H\n0.215515 0.543712 0.866650 H\n0.284485 0.543712 0.366650 H\n0.784485 0.456288 0.133350 H\n0.763506 0.853543 0.673528 H\n0.263506 0.146457 0.826472 H\n0.236494 0.146457 0.326472 H\n0.736494 0.853543 0.173528 H\n0.390789 0.045838 0.724704 H\n0.890789 0.954162 0.775296 H\n0.609211 0.954162 0.275296 H\n0.109211 0.045838 0.224704 H\n0.624608 0.043605 0.949449 H\n0.124608 0.956395 0.550551 H\n0.375392 0.956395 0.050551 H\n0.875392 0.043605 0.449449 H\n0.303361 0.405874 0.570382 H\n0.803361 0.594126 0.929618 H\n0.696639 0.594126 0.429618 H\n0.196639 0.405874 0.070382 H\n0.492405 0.997492 0.528953 H\n0.992405 0.002508 0.971047 H\n0.507595 0.002508 0.471047 H\n0.007595 0.997492 0.028953 H\n0.482667 0.779519 0.078935 H\n0.982667 0.220481 0.421065 H\n0.517333 0.220481 0.921065 H\n0.017333 0.779519 0.578935 H\n0.253879 0.555495 0.746070 H\n0.753879 0.444505 0.753930 H\n0.746121 0.444505 0.253930 H\n0.246121 0.555495 0.246070 H\n0.882736 0.470115 0.882530 Cl\n0.382736 0.529885 0.617470 Cl\n0.117264 0.529885 0.117470 Cl\n0.617264 0.470115 0.382530 Cl\n0.825754 0.740234 0.529045 Cl\n0.325754 0.259766 0.970955 Cl\n0.174246 0.259766 0.470955 Cl\n0.674246 0.740234 0.029045 Cl\n0.689060 0.400785 0.704478 O\n0.189060 0.599215 0.795522 O\n0.310940 0.599215 0.295522 O\n0.810940 0.400785 0.204478 O\n0.756040 0.921128 0.740879 O\n0.256040 0.078872 0.759121 O\n0.243960 0.078872 0.259121 O\n0.743960 0.921128 0.240879 O\n0.480880 0.004181 0.710748 O\n0.980880 0.995819 0.789252 O\n0.519120 0.995819 0.289252 O\n0.019120 0.004181 0.210748 O\n0.601557 0.172981 0.900079 O\n0.101557 0.827019 0.599921 O\n0.398443 0.827019 0.099921 O\n0.898443 0.172981 0.400079 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Co",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O",
"density": 1.5925356757397096,
"density_atomic": 0.07125155308405917,
"volume": 842.086907624524,
"volume_molar": 8.451943149780002,
"formula_full": "Co4 H32 Cl8 O16",
"formula_reduced": "CoH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -291.87195652,
"energy_per_atom": -4.864532608666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.41595652,
"band_gap": 1.9103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9976957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.318000Z",
"spacegroup": 14
},
{
"id": "mp-746691",
"created_at": "2022-09-04T14:48:23.321688Z",
"structure_string": "Co4 H32 Cl8 O16\n1.0\n10.379528 0.000000 0.000000\n0.000000 6.021689 0.000000\n0.000000 1.402185 12.209775\nCo H Cl O\n4 32 8 16\ndirect\n0.388274 0.811467 0.754970 Co\n0.888274 0.188533 0.745030 Co\n0.611726 0.188533 0.245030 Co\n0.111726 0.811467 0.254970 Co\n0.282945 0.533104 0.611564 H\n0.782945 0.466896 0.888436 H\n0.717055 0.466896 0.388436 H\n0.217055 0.533104 0.111564 H\n0.251061 0.124885 0.688039 H\n0.751061 0.875115 0.811961 H\n0.748939 0.875115 0.311961 H\n0.248939 0.124885 0.188039 H\n0.664704 0.968579 0.711879 H\n0.164704 0.031421 0.788121 H\n0.335296 0.031421 0.288121 H\n0.835296 0.968579 0.211879 H\n0.377762 0.868438 0.956550 H\n0.877762 0.131562 0.543450 H\n0.622238 0.131562 0.043450 H\n0.122238 0.868438 0.456550 H\n0.641844 0.627858 0.582529 H\n0.141844 0.372142 0.917471 H\n0.358156 0.372142 0.417471 H\n0.858156 0.627858 0.082529 H\n0.502434 0.004793 0.530235 H\n0.002434 0.995207 0.969765 H\n0.497566 0.995207 0.469765 H\n0.997566 0.004793 0.030235 H\n0.489726 0.255677 0.058833 H\n0.989726 0.744323 0.441167 H\n0.510274 0.744323 0.941167 H\n0.010274 0.255677 0.558833 H\n0.684600 0.420824 0.794481 H\n0.184600 0.579176 0.705519 H\n0.315400 0.579176 0.205519 H\n0.815400 0.420824 0.294481 H\n0.068622 0.531202 0.862922 Cl\n0.568622 0.468798 0.637078 Cl\n0.931378 0.468798 0.137078 Cl\n0.431378 0.531202 0.362922 Cl\n0.207946 0.215108 0.522868 Cl\n0.707946 0.784892 0.977132 Cl\n0.792054 0.784892 0.477132 Cl\n0.292054 0.215108 0.022868 Cl\n0.268084 0.623887 0.672576 O\n0.768084 0.376113 0.827424 O\n0.731916 0.376113 0.327424 O\n0.231916 0.623887 0.172576 O\n0.259337 0.055597 0.765720 O\n0.759337 0.944403 0.734280 O\n0.740663 0.944403 0.234280 O\n0.240663 0.055597 0.265720 O\n0.518329 0.954809 0.708693 O\n0.018329 0.045191 0.791307 O\n0.481671 0.045191 0.291307 O\n0.981671 0.954809 0.208693 O\n0.416651 0.746091 0.920833 O\n0.916651 0.253909 0.579167 O\n0.583349 0.253909 0.079167 O\n0.083349 0.746091 0.420833 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Co",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-O",
"density": 1.7572861966990896,
"density_atomic": 0.07862264728847075,
"volume": 763.1388927907343,
"volume_molar": 7.659549719693918,
"formula_full": "Co4 H32 Cl8 O16",
"formula_reduced": "CoH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -289.83563804,
"energy_per_atom": -4.830593967333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.37963804,
"band_gap": 1.9607,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9960275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.280000Z",
"spacegroup": 14
},
{
"id": "mp-1226333",
"created_at": "2022-09-04T14:46:30.275919Z",
"structure_string": "Co1 H8 C6 N6 O2\n1.0\n-0.087618 0.007067 6.715876\n-5.672702 3.655533 3.222534\n-5.684518 -3.665052 3.214304\nCo H C N O\n1 8 6 6 2\ndirect\n0.500000 0.000000 0.000000 Co\n0.704047 0.759283 0.759619 H\n0.295953 0.240717 0.240381 H\n0.424518 0.841586 0.595693 H\n0.409677 0.604403 0.846240 H\n0.575482 0.158414 0.404307 H\n0.590323 0.395597 0.153760 H\n0.212515 0.865199 0.836511 H\n0.787485 0.134801 0.163489 H\n0.841754 0.262159 0.571100 C\n0.842095 0.569617 0.263157 C\n0.158246 0.737841 0.428900 C\n0.157905 0.430383 0.736843 C\n0.389802 0.780645 0.772505 C\n0.610198 0.219355 0.227495 C\n0.955343 0.380359 0.382282 N\n0.044657 0.619641 0.617718 N\n0.750869 0.147328 0.742212 N\n0.751430 0.741314 0.147386 N\n0.249131 0.852672 0.257788 N\n0.248570 0.258686 0.852614 N\n0.542516 0.824994 0.823258 O\n0.457485 0.175006 0.176742 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.5285992410290496,
"density_atomic": 0.08299693685143256,
"volume": 277.118660911195,
"volume_molar": 7.255859057521416,
"formula_full": "Co1 H8 C6 N6 O2",
"formula_reduced": "CoH8C6(N3O)2",
"formula_anonymous": "AB2C6D6E8",
"energy": -154.12884992,
"energy_per_atom": -6.701254344347825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.95084992,
"band_gap": 1.5851,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.202000Z",
"spacegroup": 2
},
{
"id": "mp-1226766",
"created_at": "2022-09-04T14:40:19.827461Z",
"structure_string": "Co4 H32 C16 N12 O24\n1.0\n-8.527575 0.000000 0.000000\n0.000000 0.000000 -8.844819\n0.000000 -12.025640 0.000000\nCo H C N O\n4 32 16 12 24\ndirect\n0.249788 0.250790 0.750379 Co\n0.250212 0.249210 0.250379 Co\n0.750212 0.750790 0.250379 Co\n0.749788 0.749210 0.750379 Co\n0.907485 0.073422 0.785679 H\n0.597233 0.072448 0.213625 H\n0.902767 0.427552 0.713625 H\n0.592515 0.426578 0.285679 H\n0.097233 0.927552 0.213625 H\n0.407485 0.926578 0.785679 H\n0.092515 0.573422 0.285679 H\n0.402767 0.572448 0.713625 H\n0.170397 0.931145 0.918674 H\n0.330812 0.932405 0.080763 H\n0.169188 0.567595 0.580763 H\n0.329603 0.568855 0.418674 H\n0.830812 0.067595 0.080763 H\n0.670397 0.068855 0.918674 H\n0.829603 0.431145 0.418674 H\n0.669188 0.432405 0.580763 H\n0.085686 0.752756 0.877687 H\n0.414932 0.755213 0.123347 H\n0.085068 0.744787 0.623347 H\n0.414314 0.747244 0.377687 H\n0.914932 0.244787 0.123347 H\n0.585686 0.247244 0.877687 H\n0.914314 0.252756 0.377687 H\n0.585068 0.255213 0.623347 H\n0.247578 0.326190 0.998844 H\n0.252422 0.173810 0.498844 H\n0.747578 0.673810 0.998844 H\n0.752422 0.826190 0.498844 H\n0.326579 0.541767 0.051536 H\n0.173421 0.958233 0.551536 H\n0.826579 0.458233 0.051536 H\n0.673421 0.041767 0.551536 H\n0.249349 0.741501 0.000744 C\n0.250651 0.758499 0.500744 C\n0.749349 0.258499 0.000744 C\n0.750651 0.241501 0.500744 C\n0.980472 0.014307 0.723102 C\n0.519955 0.015803 0.275241 C\n0.980045 0.484197 0.775241 C\n0.519528 0.485693 0.223102 C\n0.019955 0.984197 0.275241 C\n0.480472 0.985693 0.723102 C\n0.019528 0.514307 0.223102 C\n0.480045 0.515803 0.775241 C\n0.250127 0.201855 0.999548 C\n0.249873 0.298145 0.499548 C\n0.750127 0.798145 0.999548 C\n0.749873 0.701855 0.499548 C\n0.235166 0.589116 0.006486 N\n0.264834 0.910884 0.506486 N\n0.735166 0.410884 0.006486 N\n0.764834 0.089116 0.506486 N\n0.160615 0.815526 0.926473 N\n0.341897 0.816782 0.072304 N\n0.158103 0.683218 0.572304 N\n0.339385 0.684474 0.426473 N\n0.841897 0.183218 0.072304 N\n0.660615 0.184474 0.926473 N\n0.839385 0.315526 0.426473 N\n0.658103 0.316782 0.572304 N\n0.102336 0.080493 0.686485 O\n0.399318 0.084936 0.308489 O\n0.100682 0.415064 0.808489 O\n0.397664 0.419507 0.186485 O\n0.899318 0.915064 0.308489 O\n0.602336 0.919507 0.686485 O\n0.897664 0.580493 0.186485 O\n0.600682 0.584936 0.808489 O\n0.938458 0.882913 0.692760 O\n0.559139 0.883428 0.306676 O\n0.940861 0.616572 0.806676 O\n0.561542 0.617087 0.192760 O\n0.059139 0.116572 0.306676 O\n0.438458 0.117087 0.692760 O\n0.061542 0.382913 0.192760 O\n0.440861 0.383428 0.806676 O\n0.243265 0.133463 0.906097 O\n0.258564 0.133860 0.092661 O\n0.241436 0.366140 0.592661 O\n0.256735 0.366537 0.406097 O\n0.758564 0.866140 0.092661 O\n0.743265 0.866537 0.906097 O\n0.756735 0.633463 0.406097 O\n0.741436 0.633860 0.592661 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.85311792594624,
"density_atomic": 0.09701971082301672,
"volume": 907.0321819504238,
"volume_molar": 6.2071312199493,
"formula_full": "Co4 H32 C16 N12 O24",
"formula_reduced": "CoH8C4(NO2)3",
"formula_anonymous": "AB3C4D6E8",
"energy": -570.4038276,
"energy_per_atom": -6.481861677272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.0318276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1675928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.761000Z",
"spacegroup": 33
},
{
"id": "mp-1201582",
"created_at": "2022-09-04T14:42:40.450515Z",
"structure_string": "Co4 H32 C12 N8 O24\n1.0\n7.359484 0.000000 0.000000\n0.000000 8.093251 0.000000\n0.000000 0.000000 14.124029\nCo H C N O\n4 32 12 8 24\ndirect\n0.742513 0.781053 0.834994 Co\n0.242513 0.718947 0.165006 Co\n0.257487 0.281053 0.665006 Co\n0.757487 0.218947 0.334994 Co\n0.021640 0.072519 0.804086 H\n0.521640 0.427481 0.195914 H\n0.978360 0.572519 0.695914 H\n0.478360 0.927481 0.304086 H\n0.509259 0.490045 0.782157 H\n0.009259 0.009955 0.217843 H\n0.490741 0.990045 0.717843 H\n0.990741 0.509955 0.282157 H\n0.006529 0.673914 0.988230 H\n0.506529 0.826086 0.011770 H\n0.993471 0.173914 0.511770 H\n0.493471 0.326086 0.488230 H\n0.723815 0.937774 0.521237 H\n0.223815 0.562226 0.478763 H\n0.276185 0.437774 0.978763 H\n0.776185 0.062226 0.021237 H\n0.906243 0.807428 0.535581 H\n0.406243 0.692572 0.464419 H\n0.093757 0.307428 0.964419 H\n0.593757 0.192572 0.035581 H\n0.714177 0.780791 0.602588 H\n0.214177 0.719209 0.397412 H\n0.285823 0.280791 0.897412 H\n0.785823 0.219209 0.102588 H\n0.725705 0.596891 0.470039 H\n0.225705 0.903109 0.529961 H\n0.274295 0.096891 0.029961 H\n0.774295 0.403109 0.970039 H\n0.728650 0.758913 0.400706 H\n0.228651 0.741087 0.599294 H\n0.271350 0.258913 0.099294 H\n0.771350 0.241087 0.900706 H\n0.000760 0.015548 0.733608 C\n0.500760 0.484452 0.266392 C\n0.999240 0.515548 0.766392 C\n0.499240 0.984452 0.233608 C\n0.509002 0.557415 0.714164 C\n0.009002 0.942585 0.285836 C\n0.490998 0.057415 0.785836 C\n0.990998 0.442585 0.214164 C\n0.989923 0.805881 0.005864 C\n0.489923 0.694119 0.994136 C\n0.010077 0.305881 0.494136 C\n0.510077 0.194119 0.505864 C\n0.763801 0.815983 0.535923 N\n0.263801 0.684017 0.464077 N\n0.236199 0.315983 0.964077 N\n0.736199 0.184017 0.035923 N\n0.677783 0.715348 0.463782 N\n0.177783 0.784652 0.536218 N\n0.322217 0.215348 0.036218 N\n0.822217 0.284652 0.963782 N\n0.891947 0.894489 0.727557 O\n0.391947 0.605511 0.272443 O\n0.108053 0.394489 0.772443 O\n0.608053 0.105511 0.227557 O\n0.087080 0.074495 0.663621 O\n0.587080 0.425505 0.336379 O\n0.912920 0.574495 0.836379 O\n0.412920 0.925505 0.163621 O\n0.601143 0.690434 0.709912 O\n0.101143 0.809566 0.290088 O\n0.398857 0.190434 0.790088 O\n0.898857 0.309566 0.209912 O\n0.416973 0.498050 0.646048 O\n0.916973 0.001950 0.353952 O\n0.583027 0.998050 0.853952 O\n0.083027 0.501950 0.146048 O\n0.878358 0.889323 0.955921 O\n0.378358 0.610677 0.044079 O\n0.121642 0.389323 0.544079 O\n0.621642 0.110677 0.455921 O\n0.081358 0.865908 0.073772 O\n0.581358 0.634092 0.926228 O\n0.918642 0.365908 0.426228 O\n0.418642 0.134092 0.573772 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.7925853464680026,
"density_atomic": 0.09509572884308047,
"volume": 841.2575514512301,
"volume_molar": 6.3327142378153125,
"formula_full": "Co4 H32 C12 N8 O24",
"formula_reduced": "CoH8C3(NO3)2",
"formula_anonymous": "AB2C3D6E8",
"energy": -504.70433079,
"energy_per_atom": -6.3088041348749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.77633079,
"band_gap": 1.2842,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5504543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.141000Z",
"spacegroup": 19
},
{
"id": "mp-1200994",
"created_at": "2022-09-04T14:40:29.716706Z",
"structure_string": "Co2 H16 C4 N8 Cl4 O8\n1.0\n8.054137 0.000000 0.000000\n0.000000 7.410041 0.000000\n0.000000 3.927241 8.439832\nCo H C N Cl O\n2 16 4 8 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.312188 0.042453 0.897718 H\n0.812188 0.957547 0.602282 H\n0.687812 0.957547 0.102282 H\n0.187812 0.042453 0.397718 H\n0.308433 0.097627 0.046950 H\n0.808433 0.902373 0.453050 H\n0.691567 0.902373 0.953050 H\n0.191567 0.097627 0.546950 H\n0.398322 0.534291 0.264995 H\n0.898322 0.465709 0.235005 H\n0.601678 0.465709 0.735005 H\n0.101678 0.534291 0.764995 H\n0.298726 0.758995 0.231515 H\n0.798726 0.241005 0.268485 H\n0.701274 0.241005 0.768485 H\n0.201274 0.758995 0.731515 H\n0.195872 0.597067 0.121252 C\n0.695872 0.402933 0.378748 C\n0.804128 0.402933 0.878748 C\n0.304128 0.597067 0.621252 C\n0.312684 0.639741 0.204581 N\n0.812684 0.360259 0.295419 N\n0.687316 0.360259 0.795419 N\n0.187316 0.639741 0.704581 N\n0.214027 0.426328 0.097579 N\n0.714027 0.573672 0.402421 N\n0.785973 0.573672 0.902421 N\n0.285973 0.426328 0.597579 N\n0.016511 0.942924 0.273212 Cl\n0.516511 0.057076 0.226788 Cl\n0.983489 0.057076 0.726788 Cl\n0.483489 0.942924 0.773212 Cl\n0.239965 0.086472 0.963305 O\n0.739965 0.913528 0.536695 O\n0.760035 0.913528 0.036695 O\n0.260035 0.086472 0.463305 O\n0.066074 0.698741 0.060955 O\n0.566074 0.301259 0.439045 O\n0.933926 0.301259 0.939045 O\n0.433926 0.698741 0.560955 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.8589832611152053,
"density_atomic": 0.08338268294428003,
"volume": 503.701710198822,
"volume_molar": 7.2222919044524625,
"formula_full": "Co2 H16 C4 N8 Cl4 O8",
"formula_reduced": "CoH8C2N4(ClO2)2",
"formula_anonymous": "AB2C2D4E4F8",
"energy": -242.91350824,
"energy_per_atom": -5.783654958095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.79750824,
"band_gap": 0.4463,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.633000Z",
"spacegroup": 14
},
{
"id": "mp-23965",
"created_at": "2022-09-04T14:45:28.179513Z",
"structure_string": "Co2 H16 Br4 O8\n1.0\n7.595818 0.000000 0.000000\n0.000000 6.122387 0.000000\n0.000000 2.998740 8.116146\nCo H Br O\n2 16 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.701690 0.631179 0.496638 H\n0.201690 0.368821 0.003362 H\n0.298310 0.368821 0.503362 H\n0.798310 0.631179 0.996638 H\n0.682284 0.616527 0.679456 H\n0.182284 0.383473 0.820544 H\n0.317716 0.383473 0.320544 H\n0.817716 0.616527 0.179456 H\n0.571014 0.109312 0.167237 H\n0.071014 0.890688 0.332763 H\n0.428986 0.890688 0.832763 H\n0.928986 0.109312 0.667237 H\n0.431356 0.904000 0.214900 H\n0.931356 0.096000 0.285100 H\n0.068644 0.904000 0.714900 H\n0.568644 0.096000 0.785100 H\n0.230101 0.698714 0.575807 Br\n0.730101 0.301286 0.924193 Br\n0.269899 0.698714 0.075807 Br\n0.769899 0.301286 0.424193 Br\n0.683806 0.728460 0.565430 O\n0.183806 0.271540 0.934570 O\n0.316194 0.271540 0.434570 O\n0.816194 0.728460 0.065430 O\n0.497975 0.008353 0.258598 O\n0.997975 0.991647 0.241402 O\n0.502025 0.991647 0.741402 O\n0.002025 0.008353 0.758598 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Co",
"H",
"Br",
"O"
],
"chemical_system": "Br-Co-H-O",
"density": 2.5587730819631673,
"density_atomic": 0.07948333395045186,
"volume": 377.4376150187828,
"volume_molar": 7.576608152539335,
"formula_full": "Co2 H16 Br4 O8",
"formula_reduced": "CoH8(BrO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -148.36545769000003,
"energy_per_atom": -4.945515256333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.45745769,
"band_gap": 2.1987,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.469000Z",
"spacegroup": 14
},
{
"id": "mp-1204121",
"created_at": "2022-09-04T14:48:10.888695Z",
"structure_string": "Co4 H28 C16 N8 O24\n1.0\n0.000000 0.000000 9.039603\n9.536390 0.000000 0.000000\n0.000000 12.061397 0.000000\nCo H C N O\n4 28 16 8 24\ndirect\n0.750000 0.251836 0.250000 Co\n0.750000 0.248164 0.750000 Co\n0.250000 0.748164 0.750000 Co\n0.250000 0.751836 0.250000 Co\n0.556654 0.186951 0.345403 H\n0.556654 0.313049 0.654597 H\n0.943346 0.186951 0.154597 H\n0.943346 0.313049 0.845403 H\n0.443346 0.813049 0.654597 H\n0.443346 0.686951 0.345403 H\n0.056654 0.813049 0.845403 H\n0.056654 0.686951 0.154597 H\n0.633855 0.025407 0.386120 H\n0.633855 0.474593 0.613880 H\n0.866145 0.025407 0.113880 H\n0.866145 0.474593 0.886120 H\n0.366145 0.974593 0.613880 H\n0.366145 0.525407 0.386120 H\n0.133855 0.974593 0.886120 H\n0.133855 0.525407 0.113880 H\n0.620073 0.581236 0.235061 H\n0.620073 0.918764 0.764939 H\n0.879927 0.581236 0.264939 H\n0.879927 0.918764 0.735061 H\n0.379927 0.418764 0.764939 H\n0.379927 0.081236 0.235061 H\n0.120073 0.418764 0.735061 H\n0.120073 0.081236 0.264939 H\n0.836429 0.250000 0.000000 H\n0.663571 0.250000 0.500000 H\n0.163571 0.750000 0.000000 H\n0.336429 0.750000 0.500000 H\n0.549038 0.512126 0.286030 C\n0.549038 0.987874 0.713970 C\n0.950962 0.512126 0.213970 C\n0.950962 0.987874 0.786030 C\n0.450962 0.487874 0.713970 C\n0.450962 0.012126 0.286030 C\n0.049038 0.487874 0.786030 C\n0.049038 0.012126 0.213970 C\n0.712274 0.250000 0.000000 C\n0.787726 0.250000 0.500000 C\n0.287726 0.750000 0.000000 C\n0.212274 0.750000 0.500000 C\n0.315636 0.250000 0.000000 C\n0.184364 0.250000 0.500000 C\n0.684364 0.750000 0.000000 C\n0.815636 0.750000 0.500000 C\n0.560856 0.079928 0.338500 N\n0.560856 0.420072 0.661500 N\n0.939144 0.079928 0.161500 N\n0.939144 0.420072 0.838500 N\n0.439144 0.920072 0.661500 N\n0.439144 0.579928 0.338500 N\n0.060856 0.920072 0.838500 N\n0.060856 0.579928 0.161500 N\n0.649593 0.228481 0.092497 O\n0.649593 0.271519 0.907503 O\n0.850407 0.228481 0.407503 O\n0.850407 0.271519 0.592497 O\n0.350407 0.771519 0.907503 O\n0.350407 0.728481 0.092497 O\n0.149593 0.771519 0.592497 O\n0.149593 0.728481 0.407503 O\n0.570329 0.383197 0.292741 O\n0.570329 0.116803 0.707259 O\n0.929671 0.383197 0.207259 O\n0.929671 0.116803 0.792741 O\n0.429671 0.616803 0.707259 O\n0.429671 0.883197 0.292741 O\n0.070329 0.616803 0.792741 O\n0.070329 0.883197 0.207259 O\n0.311788 0.344546 0.062586 O\n0.311788 0.155454 0.937414 O\n0.188212 0.344546 0.437414 O\n0.188212 0.155454 0.562586 O\n0.688212 0.655454 0.937414 O\n0.688212 0.844546 0.062586 O\n0.811788 0.655454 0.562586 O\n0.811788 0.844546 0.437414 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.5206545483334166,
"density_atomic": 0.07694121024601482,
"volume": 1039.7548952532056,
"volume_molar": 7.826937918892326,
"formula_full": "Co4 H28 C16 N8 O24",
"formula_reduced": "CoH7C4(NO3)2",
"formula_anonymous": "AB2C4D6E7",
"energy": -524.5482438399999,
"energy_per_atom": -6.556853047999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.62024384,
"band_gap": 1.3106,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0016062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.165000Z",
"spacegroup": 52
}
]
}