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=-nsites&page=165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=163",
"results": [
{
"id": "mp-1196286",
"created_at": "2022-09-04T14:39:21.948513Z",
"structure_string": "Rb12 Ni8 N28 O84\n1.0\n7.356391 0.000000 0.000000\n0.000000 9.162423 0.000000\n0.000000 0.000000 28.607882\nRb Ni N O\n12 8 28 84\ndirect\n0.914154 0.981891 0.250000 Rb\n0.585846 0.481891 0.250000 Rb\n0.085846 0.018109 0.750000 Rb\n0.414154 0.518109 0.750000 Rb\n0.877672 0.997833 0.436078 Rb\n0.622328 0.497833 0.063922 Rb\n0.122328 0.002167 0.936078 Rb\n0.377672 0.502167 0.563922 Rb\n0.122328 0.002167 0.563922 Rb\n0.377672 0.502167 0.936078 Rb\n0.877672 0.997833 0.063922 Rb\n0.622328 0.497833 0.436078 Rb\n0.098685 0.369767 0.359513 Ni\n0.401315 0.869767 0.140487 Ni\n0.901315 0.630233 0.859513 Ni\n0.598685 0.130233 0.640487 Ni\n0.901315 0.630233 0.640487 Ni\n0.598685 0.130233 0.859513 Ni\n0.098685 0.369767 0.140487 Ni\n0.401315 0.869767 0.359513 Ni\n0.372331 0.878037 0.250000 N\n0.127669 0.378037 0.250000 N\n0.627669 0.121963 0.750000 N\n0.872331 0.621963 0.750000 N\n0.107234 0.340202 0.464443 N\n0.392766 0.840202 0.035557 N\n0.892766 0.659798 0.964443 N\n0.607234 0.159798 0.535557 N\n0.892766 0.659798 0.535557 N\n0.607234 0.159798 0.964443 N\n0.107234 0.340202 0.035557 N\n0.392766 0.840202 0.464443 N\n0.083287 0.683890 0.382038 N\n0.416713 0.183890 0.117962 N\n0.916713 0.316110 0.882038 N\n0.583287 0.816110 0.617962 N\n0.916713 0.316110 0.617962 N\n0.583287 0.816110 0.882038 N\n0.083287 0.683890 0.117962 N\n0.416713 0.183890 0.382038 N\n0.690121 0.756177 0.327788 N\n0.809879 0.256177 0.172212 N\n0.309879 0.243823 0.827788 N\n0.190121 0.743823 0.672212 N\n0.309879 0.243823 0.672212 N\n0.190121 0.743823 0.827788 N\n0.690121 0.756177 0.172212 N\n0.809879 0.256177 0.327788 N\n0.013602 0.314813 0.426207 O\n0.486398 0.814813 0.073793 O\n0.986398 0.685187 0.926207 O\n0.513602 0.185187 0.573793 O\n0.986398 0.685187 0.573793 O\n0.513602 0.185187 0.926207 O\n0.013602 0.314813 0.073793 O\n0.486398 0.814813 0.426207 O\n0.964199 0.343269 0.250000 O\n0.535801 0.843269 0.250000 O\n0.035801 0.656731 0.750000 O\n0.464199 0.156731 0.750000 O\n0.908354 0.749587 0.502944 O\n0.591646 0.249587 0.997056 O\n0.091646 0.250413 0.002944 O\n0.408354 0.750413 0.497056 O\n0.091646 0.250413 0.497056 O\n0.408354 0.750413 0.002944 O\n0.908354 0.749587 0.997056 O\n0.591646 0.249587 0.502944 O\n0.822423 0.707732 0.306233 O\n0.677577 0.207732 0.193767 O\n0.177577 0.292268 0.806233 O\n0.322423 0.792268 0.693767 O\n0.177577 0.292268 0.693767 O\n0.322423 0.792268 0.806233 O\n0.822423 0.707732 0.193767 O\n0.677577 0.207732 0.306233 O\n0.204962 0.451752 0.467142 O\n0.295038 0.951752 0.032858 O\n0.795038 0.548248 0.967142 O\n0.704962 0.048248 0.532858 O\n0.795038 0.548248 0.532858 O\n0.704962 0.048248 0.967142 O\n0.204962 0.451752 0.032858 O\n0.295038 0.951752 0.467142 O\n0.818633 0.390004 0.341386 O\n0.681367 0.890004 0.158614 O\n0.181367 0.609996 0.841386 O\n0.318633 0.109996 0.658614 O\n0.181367 0.609996 0.658614 O\n0.318633 0.109996 0.841386 O\n0.818633 0.390004 0.158614 O\n0.681367 0.890004 0.341386 O\n0.935505 0.658036 0.400975 O\n0.564495 0.158036 0.099025 O\n0.064495 0.341964 0.900975 O\n0.435505 0.841964 0.599025 O\n0.064495 0.341964 0.599025 O\n0.435505 0.841964 0.900975 O\n0.935505 0.658036 0.099025 O\n0.564495 0.158036 0.400975 O\n0.951349 0.178071 0.336763 O\n0.548651 0.678071 0.163237 O\n0.048651 0.821929 0.836763 O\n0.451349 0.321929 0.663237 O\n0.048651 0.821929 0.663237 O\n0.451349 0.321929 0.836763 O\n0.951349 0.178071 0.163237 O\n0.548651 0.678071 0.336763 O\n0.284746 0.896135 0.288284 O\n0.215254 0.396135 0.211716 O\n0.715254 0.103865 0.788284 O\n0.784746 0.603865 0.711716 O\n0.715254 0.103865 0.711716 O\n0.784746 0.603865 0.788284 O\n0.284746 0.896135 0.211716 O\n0.215254 0.396135 0.288284 O\n0.361123 0.316755 0.378757 O\n0.138877 0.816755 0.121243 O\n0.638877 0.683245 0.878757 O\n0.861123 0.183245 0.621243 O\n0.638877 0.683245 0.621243 O\n0.861123 0.183245 0.878757 O\n0.361123 0.316755 0.121243 O\n0.138877 0.816755 0.378757 O\n0.184883 0.583758 0.365215 O\n0.315117 0.083758 0.134785 O\n0.815117 0.416242 0.865215 O\n0.684883 0.916242 0.634785 O\n0.815117 0.416242 0.634785 O\n0.684883 0.916242 0.865215 O\n0.184883 0.583758 0.134785 O\n0.315117 0.083758 0.365215 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Ni",
"N",
"O"
],
"chemical_system": "N-Ni-O-Rb",
"density": 2.7826927800636163,
"density_atomic": 0.06845624655263714,
"volume": 1928.2389357778038,
"volume_molar": 8.797065371338284,
"formula_full": "Rb12 Ni8 N28 O84",
"formula_reduced": "Rb3Ni2(NO3)7",
"formula_anonymous": "A2B3C7D21",
"energy": -859.7861503500001,
"energy_per_atom": -6.513531442045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -781.75015035,
"band_gap": 2.9288,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.1898636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.001000Z",
"spacegroup": 62
},
{
"id": "mp-1195389",
"created_at": "2022-09-04T14:47:38.119819Z",
"structure_string": "P8 H64 Pb4 C24 N8 O24\n1.0\n8.574714 0.000000 0.000000\n0.000000 8.574714 0.000000\n0.000000 0.000000 21.877079\nP H Pb C N O\n8 64 4 24 8 24\ndirect\n0.840526 0.900162 0.781621 P\n0.159474 0.099838 0.281621 P\n0.400162 0.659474 0.531621 P\n0.599838 0.340526 0.031621 P\n0.099838 0.159474 0.718379 P\n0.900162 0.840526 0.218379 P\n0.659474 0.400162 0.468379 P\n0.340526 0.599838 0.968379 P\n0.585856 0.789633 0.773434 H\n0.414144 0.210367 0.273434 H\n0.289633 0.914144 0.523434 H\n0.710367 0.085856 0.023434 H\n0.210367 0.414144 0.726566 H\n0.789633 0.585856 0.226566 H\n0.914144 0.289633 0.476566 H\n0.085856 0.710367 0.976566 H\n0.732206 0.638618 0.773285 H\n0.267794 0.361382 0.273285 H\n0.138618 0.767794 0.523285 H\n0.861382 0.232206 0.023285 H\n0.361382 0.267794 0.726715 H\n0.638618 0.732206 0.226715 H\n0.767794 0.138618 0.476715 H\n0.232206 0.861382 0.976715 H\n0.696338 0.750045 0.705757 H\n0.303662 0.249955 0.205757 H\n0.250045 0.803662 0.455757 H\n0.749955 0.196338 0.955757 H\n0.249955 0.303662 0.794243 H\n0.750045 0.696338 0.294243 H\n0.803662 0.250045 0.544243 H\n0.196338 0.749955 0.044243 H\n0.894843 0.734206 0.868813 H\n0.105157 0.265794 0.368813 H\n0.234206 0.605157 0.618813 H\n0.765794 0.394843 0.118813 H\n0.265794 0.105157 0.631187 H\n0.734206 0.894843 0.131187 H\n0.605157 0.234206 0.381187 H\n0.394843 0.765794 0.881187 H\n0.749350 0.880292 0.884910 H\n0.250650 0.119708 0.384910 H\n0.380292 0.750650 0.634910 H\n0.619708 0.249350 0.134910 H\n0.119708 0.250650 0.615090 H\n0.880292 0.749350 0.115090 H\n0.750650 0.380292 0.365090 H\n0.249350 0.619708 0.865090 H\n0.949668 0.934630 0.882862 H\n0.050332 0.065370 0.382862 H\n0.434630 0.550332 0.632862 H\n0.565370 0.449668 0.132862 H\n0.065370 0.050332 0.617138 H\n0.934630 0.949668 0.117138 H\n0.550332 0.434630 0.367138 H\n0.449668 0.565370 0.867138 H\n0.068589 0.735595 0.767564 H\n0.931411 0.264405 0.267564 H\n0.235595 0.431411 0.517564 H\n0.764405 0.568589 0.017564 H\n0.264405 0.931411 0.732436 H\n0.735595 0.068589 0.232436 H\n0.431411 0.235595 0.482436 H\n0.568589 0.764405 0.982436 H\n0.002634 0.821444 0.698507 H\n0.997366 0.178556 0.198507 H\n0.321444 0.497366 0.448507 H\n0.678556 0.502634 0.948507 H\n0.178556 0.997366 0.801493 H\n0.821444 0.002634 0.301493 H\n0.497366 0.321444 0.551493 H\n0.502634 0.678556 0.051493 H\n0.784277 0.215723 0.750000 Pb\n0.215723 0.784277 0.250000 Pb\n0.715723 0.715723 0.500000 Pb\n0.284277 0.284277 0.000000 Pb\n0.028506 0.845528 0.746839 C\n0.971494 0.154472 0.246839 C\n0.345528 0.471494 0.496839 C\n0.654472 0.528506 0.996839 C\n0.154472 0.971494 0.753161 C\n0.845528 0.028506 0.253161 C\n0.471494 0.345528 0.503161 C\n0.528506 0.654472 0.003161 C\n0.700493 0.754491 0.755809 C\n0.299507 0.245509 0.255809 C\n0.254491 0.799507 0.505809 C\n0.745509 0.200493 0.005809 C\n0.245509 0.299507 0.744191 C\n0.754491 0.700493 0.244191 C\n0.799507 0.254491 0.494191 C\n0.200493 0.745509 0.994191 C\n0.861876 0.857182 0.862758 C\n0.138124 0.142818 0.362758 C\n0.357182 0.638124 0.612758 C\n0.642818 0.361876 0.112758 C\n0.142818 0.138124 0.637242 C\n0.857182 0.861876 0.137242 C\n0.638124 0.357182 0.387242 C\n0.361876 0.642818 0.887242 C\n0.963430 0.375009 0.864326 N\n0.036570 0.624991 0.364326 N\n0.875009 0.536570 0.614326 N\n0.124991 0.463430 0.114326 N\n0.624991 0.036570 0.635674 N\n0.375009 0.963430 0.135674 N\n0.536570 0.875009 0.385674 N\n0.463430 0.124991 0.885674 N\n0.932714 0.229070 0.856070 O\n0.067286 0.770930 0.356070 O\n0.729070 0.567286 0.606070 O\n0.270930 0.432714 0.106070 O\n0.770930 0.067286 0.643930 O\n0.229070 0.932714 0.143930 O\n0.567286 0.729070 0.393930 O\n0.432714 0.270930 0.893930 O\n0.020672 0.419567 0.914320 O\n0.979328 0.580433 0.414320 O\n0.919567 0.479328 0.664320 O\n0.080433 0.520672 0.164320 O\n0.580433 0.979328 0.585680 O\n0.419567 0.020672 0.085680 O\n0.479328 0.919567 0.335680 O\n0.520672 0.080433 0.835680 O\n0.934324 0.470248 0.821537 O\n0.065676 0.529752 0.321537 O\n0.970248 0.565676 0.571537 O\n0.029752 0.434324 0.071537 O\n0.529752 0.065676 0.678463 O\n0.470248 0.934324 0.178463 O\n0.565676 0.970248 0.428463 O\n0.434324 0.029752 0.928463 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"P",
"H",
"Pb",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Pb",
"density": 1.9876510714520867,
"density_atomic": 0.0820626068721652,
"volume": 1608.5279889490455,
"volume_molar": 7.338471186250664,
"formula_full": "P8 H64 Pb4 C24 N8 O24",
"formula_reduced": "P2H16PbC6(NO3)2",
"formula_anonymous": "AB2C2D6E6F16",
"energy": -737.2966203399999,
"energy_per_atom": -5.585580457121211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -720.80862034,
"band_gap": 3.2384,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1125033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.623000Z",
"spacegroup": 92
},
{
"id": "mp-723419",
"created_at": "2022-09-04T14:47:21.100072Z",
"structure_string": "Sb8 S76 F48\n1.0\n13.667477 0.000000 0.000000\n0.000000 14.839575 0.000000\n0.000000 4.214591 15.344853\nSb S F\n8 76 48\ndirect\n0.281346 0.027251 0.595059 Sb\n0.781346 0.972749 0.904941 Sb\n0.718654 0.972749 0.404941 Sb\n0.218654 0.027251 0.095059 Sb\n0.251639 0.477009 0.526041 Sb\n0.751639 0.522991 0.973959 Sb\n0.748361 0.522991 0.473959 Sb\n0.248361 0.477009 0.026041 Sb\n0.089841 0.593065 0.778945 S\n0.589841 0.406935 0.721055 S\n0.910159 0.406935 0.221055 S\n0.410159 0.593065 0.278945 S\n0.983994 0.575793 0.701503 S\n0.483994 0.424207 0.798497 S\n0.016006 0.424207 0.298497 S\n0.516006 0.575793 0.201503 S\n0.004946 0.678399 0.580927 S\n0.504946 0.321601 0.919073 S\n0.995054 0.321601 0.419073 S\n0.495054 0.678399 0.080927 S\n0.891684 0.766336 0.582450 S\n0.391684 0.233664 0.917550 S\n0.108316 0.233664 0.417550 S\n0.608316 0.766336 0.082450 S\n0.930403 0.842792 0.670723 S\n0.430403 0.157208 0.829277 S\n0.069597 0.157208 0.329277 S\n0.569597 0.842792 0.170723 S\n0.899571 0.755344 0.789389 S\n0.399571 0.244656 0.710611 S\n0.100429 0.244656 0.210611 S\n0.600429 0.755344 0.289389 S\n0.035131 0.703062 0.846754 S\n0.535131 0.296938 0.653246 S\n0.964869 0.296938 0.153246 S\n0.464869 0.703062 0.346754 S\n0.137388 0.809301 0.795974 S\n0.637388 0.190699 0.704026 S\n0.862612 0.190699 0.204026 S\n0.362612 0.809301 0.295974 S\n0.161817 0.864583 0.899088 S\n0.661817 0.135417 0.600912 S\n0.838183 0.135417 0.100912 S\n0.338183 0.864583 0.399088 S\n0.288299 0.800862 0.959159 S\n0.788299 0.199138 0.540841 S\n0.711701 0.199138 0.040841 S\n0.211701 0.800862 0.459159 S\n0.898643 0.102768 0.578571 S\n0.398643 0.897232 0.921429 S\n0.101357 0.897232 0.421429 S\n0.601357 0.102768 0.078571 S\n0.454604 0.889447 0.803095 S\n0.954604 0.110553 0.696905 S\n0.545396 0.110553 0.196905 S\n0.045396 0.889447 0.303095 S\n0.557966 0.783862 0.840357 S\n0.057966 0.216138 0.659643 S\n0.442034 0.216138 0.159643 S\n0.942034 0.783862 0.340357 S\n0.650092 0.830033 0.714701 S\n0.150092 0.169967 0.785299 S\n0.349908 0.169967 0.285299 S\n0.849908 0.830033 0.214701 S\n0.637635 0.729824 0.655675 S\n0.137635 0.270176 0.844325 S\n0.362365 0.270176 0.344325 S\n0.862365 0.729824 0.155675 S\n0.510107 0.763095 0.577510 S\n0.010107 0.236905 0.922490 S\n0.489893 0.236905 0.422490 S\n0.989893 0.763095 0.077510 S\n0.418149 0.659109 0.638917 S\n0.918149 0.340891 0.861083 S\n0.581851 0.340891 0.361083 S\n0.081851 0.659109 0.138917 S\n0.372230 0.691437 0.754035 S\n0.872230 0.308563 0.745965 S\n0.627770 0.308563 0.245965 S\n0.127770 0.691437 0.254035 S\n0.985252 0.343567 0.661978 S\n0.485252 0.656433 0.838022 S\n0.014748 0.656433 0.338022 S\n0.514748 0.343567 0.161978 S\n0.263317 0.159707 0.575429 F\n0.763317 0.840293 0.924571 F\n0.736683 0.840293 0.424571 F\n0.236683 0.159707 0.075429 F\n0.141457 0.011189 0.590505 F\n0.641457 0.988811 0.909495 F\n0.858543 0.988811 0.409495 F\n0.358543 0.011189 0.090505 F\n0.271754 0.011794 0.719165 F\n0.771754 0.988206 0.780835 F\n0.728246 0.988206 0.280835 F\n0.228246 0.011794 0.219165 F\n0.288523 0.042831 0.470910 F\n0.788523 0.957169 0.029090 F\n0.711477 0.957169 0.529090 F\n0.211477 0.042831 0.970910 F\n0.420422 0.044134 0.600891 F\n0.920422 0.955866 0.899109 F\n0.579578 0.955866 0.399109 F\n0.079578 0.044134 0.100891 F\n0.298964 0.894501 0.615934 F\n0.798964 0.105499 0.884066 F\n0.701036 0.105499 0.384066 F\n0.201036 0.894501 0.115934 F\n0.202472 0.357879 0.593974 F\n0.702472 0.642121 0.906026 F\n0.797528 0.642121 0.406026 F\n0.297528 0.357879 0.093974 F\n0.305241 0.594885 0.459133 F\n0.805241 0.405115 0.040867 F\n0.694759 0.405115 0.540867 F\n0.194759 0.594885 0.959133 F\n0.381102 0.437859 0.568443 F\n0.881102 0.562141 0.931557 F\n0.618898 0.562141 0.431557 F\n0.118898 0.437859 0.068443 F\n0.230692 0.529337 0.623175 F\n0.730692 0.470663 0.876825 F\n0.769308 0.470663 0.376825 F\n0.269308 0.529337 0.123175 F\n0.271047 0.427248 0.427644 F\n0.771047 0.572752 0.072356 F\n0.728953 0.572752 0.572356 F\n0.228953 0.427248 0.927644 F\n0.121535 0.514581 0.485485 F\n0.621535 0.485419 0.014515 F\n0.878465 0.485419 0.514515 F\n0.378465 0.514581 0.985485 F\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Sb",
"S",
"F"
],
"chemical_system": "F-S-Sb",
"density": 2.306514000050649,
"density_atomic": 0.04241323355697476,
"volume": 3112.23618031106,
"volume_molar": 14.198730572877228,
"formula_full": "Sb8 S76 F48",
"formula_reduced": "Sb2S19F12",
"formula_anonymous": "A2B12C19",
"energy": -626.71494974,
"energy_per_atom": -4.747840528333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.31094974,
"band_gap": 1.9712,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9000232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.654000Z",
"spacegroup": 14
},
{
"id": "mp-1198288",
"created_at": "2022-09-04T14:46:08.088221Z",
"structure_string": "Sn24 Bi24 O84\n1.0\n3.825240 -6.625511 0.000000\n3.825240 6.625511 0.000000\n0.000000 0.000000 37.487511\nSn Bi O\n24 24 84\ndirect\n0.998837 0.834894 0.346321 Sn\n0.165106 0.163943 0.679654 Sn\n0.836057 0.001163 0.012988 Sn\n0.503468 0.836044 0.345177 Sn\n0.163956 0.667425 0.678510 Sn\n0.332575 0.496532 0.011844 Sn\n0.499719 0.331055 0.345770 Sn\n0.668945 0.168663 0.679103 Sn\n0.831337 0.500281 0.012437 Sn\n0.333520 0.000292 0.262276 Sn\n0.999708 0.333228 0.595610 Sn\n0.666772 0.666480 0.928943 Sn\n0.003229 0.834457 0.846598 Sn\n0.165543 0.168772 0.179932 Sn\n0.831228 0.996771 0.513265 Sn\n0.498782 0.833720 0.845020 Sn\n0.166280 0.665062 0.178353 Sn\n0.334938 0.501218 0.511686 Sn\n0.500189 0.335797 0.846464 Sn\n0.664203 0.164392 0.179798 Sn\n0.835608 0.499811 0.513131 Sn\n0.331478 0.999678 0.762305 Sn\n0.000322 0.331801 0.095638 Sn\n0.668199 0.668522 0.428972 Sn\n0.020247 0.373169 0.346263 Bi\n0.626831 0.647078 0.679596 Bi\n0.352922 0.979753 0.012929 Bi\n0.872253 0.999254 0.265159 Bi\n0.000746 0.872999 0.598492 Bi\n0.127001 0.127747 0.931826 Bi\n0.329980 0.539467 0.259593 Bi\n0.460533 0.790512 0.592926 Bi\n0.209488 0.670020 0.926259 Bi\n0.790630 0.459927 0.264499 Bi\n0.540073 0.330703 0.597832 Bi\n0.669297 0.209370 0.931165 Bi\n0.966604 0.298152 0.846338 Bi\n0.701848 0.668451 0.179671 Bi\n0.331549 0.033396 0.513004 Bi\n0.797518 0.007683 0.758784 Bi\n0.992317 0.789835 0.092117 Bi\n0.210165 0.202482 0.425451 Bi\n0.339297 0.466261 0.767510 Bi\n0.533739 0.873036 0.100843 Bi\n0.126964 0.660703 0.434177 Bi\n0.875591 0.543701 0.762717 Bi\n0.456299 0.331890 0.096051 Bi\n0.668110 0.124409 0.429384 Bi\n0.008676 0.345154 0.284500 O\n0.654846 0.663523 0.617833 O\n0.336477 0.991324 0.951167 O\n0.003542 0.341474 0.409848 O\n0.658526 0.662067 0.743181 O\n0.337933 0.996458 0.076514 O\n0.990045 0.328191 0.784444 O\n0.671809 0.661854 0.117777 O\n0.338146 0.009955 0.451111 O\n0.996501 0.323809 0.910016 O\n0.676191 0.672692 0.243350 O\n0.327308 0.003499 0.576683 O\n0.387496 0.525881 0.333896 O\n0.474119 0.861614 0.667229 O\n0.138386 0.612504 0.000563 O\n0.799040 0.928776 0.330253 O\n0.071224 0.870264 0.663587 O\n0.129736 0.200960 0.996920 O\n0.805587 0.528179 0.331852 O\n0.471821 0.277408 0.665185 O\n0.722592 0.194413 0.998519 O\n0.482679 0.269421 0.291276 O\n0.730579 0.213258 0.624609 O\n0.786742 0.517321 0.957943 O\n0.453970 0.850198 0.290421 O\n0.149802 0.603772 0.623754 O\n0.396228 0.546030 0.957087 O\n0.067141 0.882861 0.291552 O\n0.117139 0.184280 0.624886 O\n0.815720 0.932859 0.958219 O\n0.214339 0.734025 0.232964 O\n0.265975 0.480314 0.566298 O\n0.519686 0.785661 0.899631 O\n0.186102 0.124542 0.234604 O\n0.875458 0.061559 0.567937 O\n0.938441 0.813898 0.901270 O\n0.604434 0.150739 0.234307 O\n0.849261 0.453695 0.567640 O\n0.546305 0.395566 0.900973 O\n0.937540 0.788393 0.400772 O\n0.211607 0.149148 0.734105 O\n0.850852 0.062460 0.067439 O\n0.548015 0.816969 0.400160 O\n0.183031 0.731046 0.733493 O\n0.268954 0.451985 0.066827 O\n0.522775 0.398893 0.400298 O\n0.601107 0.123882 0.733631 O\n0.876118 0.477225 0.066965 O\n0.405266 0.537676 0.829957 O\n0.462324 0.867590 0.163290 O\n0.132410 0.594734 0.496624 O\n0.808534 0.949025 0.834690 O\n0.050975 0.859509 0.168024 O\n0.140491 0.191466 0.501357 O\n0.802903 0.532349 0.832877 O\n0.467651 0.270554 0.166210 O\n0.729446 0.197097 0.499543 O\n0.450383 0.266520 0.791702 O\n0.733480 0.183863 0.125035 O\n0.816137 0.549617 0.458368 O\n0.484121 0.881573 0.790481 O\n0.118427 0.602548 0.123815 O\n0.397452 0.515879 0.457148 O\n0.065215 0.848671 0.791669 O\n0.151329 0.216544 0.125002 O\n0.783456 0.934785 0.458336 O\n0.530677 0.395743 0.025990 O\n0.604257 0.134934 0.359324 O\n0.865066 0.469323 0.692657 O\n0.859824 0.057760 0.192473 O\n0.942240 0.802064 0.525807 O\n0.197936 0.140176 0.859140 O\n0.263157 0.467344 0.194069 O\n0.532656 0.795813 0.527403 O\n0.204187 0.736843 0.860736 O\n0.933439 0.800108 0.027838 O\n0.199892 0.133331 0.361171 O\n0.866669 0.066561 0.694505 O\n0.859463 0.472865 0.191256 O\n0.527135 0.386598 0.524590 O\n0.613402 0.140537 0.857923 O\n0.527171 0.806506 0.023392 O\n0.193494 0.720665 0.356725 O\n0.279335 0.472829 0.690059 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sn",
"density": 8.047189448887831,
"density_atomic": 0.06946711479131655,
"volume": 1900.1796806522923,
"volume_molar": 8.669052656196934,
"formula_full": "Sn24 Bi24 O84",
"formula_reduced": "Sn2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -860.8379022099999,
"energy_per_atom": -6.521499259166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -803.12990221,
"band_gap": 2.6670000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.176000Z",
"spacegroup": 144
},
{
"id": "mp-1199204",
"created_at": "2022-09-04T14:45:40.459579Z",
"structure_string": "B33 Pb18 O81\n1.0\n5.958619 -10.320632 0.000000\n5.958619 10.320632 0.000000\n0.000000 0.000000 13.320529\nB Pb O\n33 18 81\ndirect\n0.874846 0.149539 0.769587 B\n0.850461 0.725307 0.436253 B\n0.274693 0.125154 0.102920 B\n0.938185 0.005608 0.880738 B\n0.994392 0.932577 0.547405 B\n0.067423 0.061815 0.214072 B\n0.037092 0.071179 0.704342 B\n0.928821 0.965914 0.371009 B\n0.034086 0.962908 0.037675 B\n0.216505 0.106860 0.587396 B\n0.893140 0.109645 0.254062 B\n0.890355 0.783495 0.920729 B\n0.192146 0.396454 0.432747 B\n0.603546 0.795692 0.099414 B\n0.204308 0.807854 0.766081 B\n0.364401 0.632162 0.494239 B\n0.367838 0.732239 0.160905 B\n0.267761 0.635599 0.827572 B\n0.262838 0.598924 0.319693 B\n0.401076 0.663914 0.986360 B\n0.336086 0.737162 0.653026 B\n0.223751 0.777934 0.271450 B\n0.222066 0.445816 0.938117 B\n0.554184 0.776249 0.604784 B\n0.547798 0.042938 0.424619 B\n0.957062 0.504860 0.091286 B\n0.495140 0.452202 0.757952 B\n0.702965 0.275396 0.491263 B\n0.724604 0.427569 0.157930 B\n0.572431 0.297035 0.824596 B\n0.894928 0.447303 0.596935 B\n0.552697 0.447625 0.263601 B\n0.552375 0.105072 0.930268 B\n0.804117 0.057897 0.559430 Pb\n0.942103 0.746220 0.226096 Pb\n0.253780 0.195883 0.892763 Pb\n0.927177 0.205398 0.019359 Pb\n0.794602 0.721779 0.686025 Pb\n0.278221 0.072823 0.352692 Pb\n0.466072 0.083198 0.630469 Pb\n0.916802 0.382874 0.297135 Pb\n0.617126 0.533928 0.963802 Pb\n0.487294 0.403950 0.508757 Pb\n0.596050 0.083345 0.175424 Pb\n0.916655 0.512706 0.842091 Pb\n0.149482 0.403284 0.663446 Pb\n0.596716 0.746198 0.330113 Pb\n0.253802 0.850518 0.996779 Pb\n0.125076 0.727182 0.508809 Pb\n0.272818 0.397894 0.175476 Pb\n0.602106 0.874924 0.842142 Pb\n0.746635 0.098714 0.723530 O\n0.901286 0.647921 0.390196 O\n0.352079 0.253365 0.056863 O\n0.908372 0.282717 0.788504 O\n0.717283 0.625655 0.455170 O\n0.374345 0.091628 0.121837 O\n0.865327 0.073498 0.860577 O\n0.926502 0.791830 0.527243 O\n0.208170 0.134673 0.193910 O\n0.966596 0.145206 0.693870 O\n0.854794 0.821390 0.360536 O\n0.178610 0.033404 0.027203 O\n0.984044 0.036408 0.984320 O\n0.963592 0.947636 0.650987 O\n0.052364 0.015956 0.317653 O\n0.854472 0.862309 0.867642 O\n0.137691 0.992163 0.534309 O\n0.007837 0.145528 0.200975 O\n0.050060 0.050897 0.811752 O\n0.949103 0.999163 0.478418 O\n0.000837 0.949940 0.145085 O\n0.167719 0.150074 0.662064 O\n0.849926 0.017646 0.328731 O\n0.982354 0.832281 0.995397 O\n0.346303 0.173773 0.563674 O\n0.826227 0.172530 0.230341 O\n0.827470 0.653697 0.897008 O\n0.232926 0.301912 0.412955 O\n0.698088 0.931014 0.079622 O\n0.068986 0.767074 0.746288 O\n0.069172 0.308025 0.479458 O\n0.691975 0.761148 0.146125 O\n0.238852 0.930828 0.812792 O\n0.282862 0.489177 0.508894 O\n0.510823 0.793685 0.175561 O\n0.206315 0.717138 0.842227 O\n0.179101 0.459033 0.342030 O\n0.540967 0.720068 0.008697 O\n0.279932 0.820899 0.675364 O\n0.302460 0.693552 0.548782 O\n0.306448 0.608908 0.215449 O\n0.391092 0.697540 0.882115 O\n0.497026 0.679686 0.533207 O\n0.320314 0.817340 0.199874 O\n0.182660 0.502974 0.866541 O\n0.374960 0.659760 0.386951 O\n0.340240 0.715200 0.053617 O\n0.284800 0.625040 0.720284 O\n0.186117 0.667112 0.329857 O\n0.332888 0.519004 0.996523 O\n0.480996 0.813883 0.663190 O\n0.161345 0.847455 0.287608 O\n0.152545 0.313890 0.954275 O\n0.686110 0.838655 0.620941 O\n0.572722 0.940863 0.396552 O\n0.059137 0.631859 0.063219 O\n0.368141 0.427278 0.729886 O\n0.541702 0.118794 0.339839 O\n0.881206 0.422908 0.006505 O\n0.577092 0.458298 0.673172 O\n0.416982 0.977124 0.466808 O\n0.022876 0.439858 0.133474 O\n0.560142 0.583018 0.800141 O\n0.646249 0.131134 0.501061 O\n0.868866 0.515115 0.167727 O\n0.484885 0.353751 0.834394 O\n0.608436 0.306124 0.526709 O\n0.693876 0.302313 0.193375 O\n0.697687 0.391564 0.860042 O\n0.714986 0.316009 0.386000 O\n0.683991 0.398976 0.052666 O\n0.601024 0.285014 0.719333 O\n0.828788 0.337541 0.540979 O\n0.662459 0.491247 0.207646 O\n0.508753 0.171212 0.874313 O\n0.029142 0.517327 0.595401 O\n0.482673 0.511815 0.262068 O\n0.488185 0.970858 0.928734 O\n0.845755 0.502854 0.660848 O\n0.497146 0.342901 0.327515 O\n0.657099 0.154245 0.994182 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"B",
"Pb",
"O"
],
"chemical_system": "B-O-Pb",
"density": 5.455251562599096,
"density_atomic": 0.08056947862307315,
"volume": 1638.337522544156,
"volume_molar": 7.474469070568621,
"formula_full": "B33 Pb18 O81",
"formula_reduced": "B11(Pb2O9)3",
"formula_anonymous": "A6B11C27",
"energy": -964.98408473,
"energy_per_atom": -7.310485490378787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.33708473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.4999377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.221000Z",
"spacegroup": 145
},
{
"id": "mp-581955",
"created_at": "2022-09-04T14:45:42.072946Z",
"structure_string": "Cs12 Si24 Sb12 O84\n1.0\n7.240261 0.000000 0.000000\n0.000000 13.828611 0.000000\n0.000000 0.000000 21.341111\nCs Si Sb O\n12 24 12 84\ndirect\n0.224964 0.841503 0.831367 Cs\n0.224964 0.658497 0.331367 Cs\n0.212951 0.866454 0.163609 Cs\n0.712951 0.366454 0.336391 Cs\n0.227984 0.854927 0.507788 Cs\n0.727984 0.354927 0.992212 Cs\n0.724964 0.341503 0.668633 Cs\n0.727984 0.145073 0.492212 Cs\n0.212951 0.633546 0.663609 Cs\n0.227984 0.645073 0.007788 Cs\n0.712951 0.133546 0.836391 Cs\n0.724964 0.158497 0.168633 Cs\n0.701308 0.639694 0.730595 Si\n0.222886 0.380974 0.928193 Si\n0.222886 0.119026 0.428193 Si\n0.721608 0.850202 0.426743 Si\n0.753442 0.652837 0.584228 Si\n0.753442 0.847163 0.084228 Si\n0.700610 0.862027 0.751226 Si\n0.749875 0.627700 0.401285 Si\n0.221608 0.149798 0.573257 Si\n0.221608 0.350202 0.073257 Si\n0.253442 0.152837 0.915772 Si\n0.253442 0.347163 0.415772 Si\n0.722886 0.619026 0.071807 Si\n0.200610 0.362027 0.748774 Si\n0.200610 0.137973 0.248774 Si\n0.749875 0.872300 0.901285 Si\n0.249875 0.127700 0.098715 Si\n0.201308 0.139694 0.769405 Si\n0.701308 0.860306 0.230595 Si\n0.249875 0.372300 0.598715 Si\n0.721608 0.649798 0.926743 Si\n0.700610 0.637973 0.251226 Si\n0.201308 0.360306 0.269405 Si\n0.722886 0.880974 0.571807 Si\n0.996883 0.496012 0.499635 Sb\n0.464497 0.016075 0.668796 Sb\n0.996883 0.003988 0.999635 Sb\n0.464074 0.986644 0.333088 Sb\n0.964497 0.516075 0.831204 Sb\n0.964074 0.486644 0.166912 Sb\n0.964497 0.983925 0.331204 Sb\n0.964074 0.013356 0.666912 Sb\n0.496883 0.503988 0.500365 Sb\n0.464497 0.483925 0.168796 Sb\n0.496883 0.996012 0.000365 Sb\n0.464074 0.513356 0.833088 Sb\n0.898953 0.953004 0.583474 O\n0.782364 0.730257 0.085993 O\n0.057900 0.426595 0.580174 O\n0.744464 0.055111 0.010293 O\n0.025752 0.428696 0.250774 O\n0.716126 0.075445 0.672781 O\n0.940027 0.613113 0.550632 O\n0.744464 0.444889 0.510293 O\n0.262228 0.234500 0.066354 O\n0.040558 0.407080 0.887332 O\n0.282364 0.230257 0.414007 O\n0.754757 0.885457 0.157487 O\n0.047368 0.133269 0.620636 O\n0.884098 0.875944 0.274080 O\n0.631864 0.752632 0.732865 O\n0.540558 0.907080 0.612668 O\n0.558845 0.623318 0.550649 O\n0.131864 0.252632 0.767135 O\n0.931692 0.563935 0.419328 O\n0.540558 0.592920 0.112668 O\n0.254757 0.385457 0.342513 O\n0.398953 0.046996 0.416526 O\n0.214817 0.955271 0.662616 O\n0.214817 0.544729 0.162616 O\n0.262228 0.265500 0.566354 O\n0.431692 0.063935 0.080672 O\n0.915376 0.597779 0.906738 O\n0.381500 0.108211 0.289673 O\n0.762228 0.765500 0.933646 O\n0.165104 0.389856 0.002827 O\n0.384098 0.124056 0.725920 O\n0.762228 0.734500 0.433646 O\n0.282364 0.269743 0.914007 O\n0.398953 0.453004 0.916526 O\n0.881500 0.891789 0.710327 O\n0.665104 0.889856 0.497173 O\n0.547368 0.866731 0.379364 O\n0.758864 0.859139 0.825349 O\n0.558845 0.876682 0.050649 O\n0.440027 0.113113 0.949368 O\n0.244464 0.944889 0.989707 O\n0.381500 0.391789 0.789673 O\n0.525752 0.571304 0.749226 O\n0.131864 0.247368 0.267135 O\n0.557900 0.573405 0.419826 O\n0.216126 0.575445 0.827219 O\n0.058845 0.123318 0.949351 O\n0.244464 0.555111 0.489707 O\n0.023961 0.435435 0.755146 O\n0.714817 0.455271 0.837384 O\n0.040558 0.092920 0.387332 O\n0.415376 0.402221 0.093262 O\n0.047368 0.366731 0.120636 O\n0.881500 0.608211 0.210327 O\n0.431692 0.436065 0.580672 O\n0.023961 0.064565 0.255146 O\n0.258864 0.359139 0.674651 O\n0.523961 0.935435 0.744854 O\n0.258864 0.140861 0.174651 O\n0.754757 0.614543 0.657487 O\n0.884098 0.624056 0.774080 O\n0.216126 0.924555 0.327219 O\n0.057900 0.073405 0.080174 O\n0.714817 0.044729 0.337384 O\n0.631864 0.747368 0.232865 O\n0.931692 0.936065 0.919328 O\n0.058845 0.376682 0.449351 O\n0.782364 0.769743 0.585993 O\n0.898953 0.546996 0.083474 O\n0.716126 0.424555 0.172781 O\n0.547368 0.633269 0.879364 O\n0.025752 0.071304 0.750774 O\n0.254757 0.114543 0.842513 O\n0.665104 0.610144 0.997173 O\n0.523961 0.564565 0.244854 O\n0.940027 0.886887 0.050632 O\n0.525752 0.928696 0.249226 O\n0.384098 0.375944 0.225920 O\n0.440027 0.386887 0.449368 O\n0.915376 0.902221 0.406738 O\n0.758864 0.640861 0.325349 O\n0.165104 0.110144 0.502827 O\n0.557900 0.926595 0.919826 O\n0.415376 0.097779 0.593262 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Cs",
"Si",
"Sb",
"O"
],
"chemical_system": "Cs-O-Sb-Si",
"density": 3.9431985255904154,
"density_atomic": 0.06177661735582913,
"volume": 2136.730783423912,
"volume_molar": 9.748252684851417,
"formula_full": "Cs12 Si24 Sb12 O84",
"formula_reduced": "CsSi2SbO7",
"formula_anonymous": "ABC2D7",
"energy": -966.70384754,
"energy_per_atom": -7.3235139965151514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.99584754,
"band_gap": 3.2361000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0412047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.515000Z",
"spacegroup": 33
},
{
"id": "mp-1200811",
"created_at": "2022-09-04T14:45:41.679243Z",
"structure_string": "Mg12 B24 H96\n1.0\n-7.960975 7.960975 7.960975\n7.960975 -7.960975 7.960975\n7.960975 7.960975 -7.960975\nMg B H\n12 24 96\ndirect\n0.375000 0.250000 0.625000 Mg\n0.125000 0.750000 0.875000 Mg\n0.250000 0.625000 0.375000 Mg\n0.750000 0.875000 0.125000 Mg\n0.625000 0.375000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.625000 0.750000 0.375000 Mg\n0.875000 0.250000 0.125000 Mg\n0.750000 0.375000 0.625000 Mg\n0.250000 0.125000 0.875000 Mg\n0.375000 0.625000 0.750000 Mg\n0.125000 0.875000 0.250000 Mg\n0.370001 0.435000 0.685000 B\n0.250000 0.685000 0.815000 B\n0.250000 0.065000 0.435000 B\n0.129999 0.815000 0.065000 B\n0.435000 0.685000 0.370001 B\n0.685000 0.815000 0.250000 B\n0.065000 0.435000 0.250000 B\n0.815000 0.065000 0.129999 B\n0.685000 0.370001 0.435000 B\n0.815000 0.250000 0.685000 B\n0.435000 0.250000 0.065000 B\n0.065000 0.129999 0.815000 B\n0.629999 0.565000 0.315000 B\n0.750000 0.315000 0.185000 B\n0.750000 0.935000 0.565000 B\n0.870001 0.185000 0.935000 B\n0.565000 0.315000 0.629999 B\n0.315000 0.185000 0.750000 B\n0.935000 0.565000 0.750000 B\n0.185000 0.935000 0.870001 B\n0.315000 0.629999 0.565000 B\n0.185000 0.750000 0.315000 B\n0.565000 0.750000 0.935000 B\n0.935000 0.870001 0.185000 B\n0.304687 0.351462 0.582513 H\n0.268949 0.722175 0.917487 H\n0.231051 0.148538 0.453226 H\n0.195313 0.777825 0.046774 H\n0.351462 0.582513 0.304687 H\n0.722175 0.917487 0.268949 H\n0.148538 0.453226 0.231051 H\n0.777825 0.046774 0.195313 H\n0.582513 0.304687 0.351462 H\n0.917487 0.268949 0.722175 H\n0.453226 0.231051 0.148538 H\n0.046774 0.195313 0.777825 H\n0.695313 0.648538 0.417487 H\n0.731051 0.277825 0.082513 H\n0.768949 0.851462 0.546774 H\n0.804687 0.222175 0.953226 H\n0.648538 0.417487 0.695313 H\n0.277825 0.082513 0.731051 H\n0.851462 0.546774 0.768949 H\n0.222175 0.953226 0.804687 H\n0.417487 0.695313 0.648538 H\n0.082513 0.731051 0.277825 H\n0.546774 0.768949 0.851462 H\n0.953226 0.804687 0.222175 H\n0.804687 0.082513 0.851462 H\n0.768949 0.417487 0.222175 H\n0.731051 0.953226 0.648538 H\n0.695313 0.546774 0.277825 H\n0.851462 0.804687 0.082513 H\n0.222175 0.768949 0.417487 H\n0.648538 0.731051 0.953226 H\n0.277825 0.695313 0.546774 H\n0.082513 0.851462 0.804687 H\n0.417487 0.222175 0.768949 H\n0.953226 0.648538 0.731051 H\n0.546774 0.277825 0.695313 H\n0.195313 0.917487 0.148538 H\n0.231051 0.582513 0.777825 H\n0.268949 0.046774 0.351462 H\n0.304687 0.453226 0.722175 H\n0.148538 0.195313 0.917487 H\n0.777825 0.231051 0.582513 H\n0.351462 0.268949 0.046774 H\n0.722175 0.304687 0.453226 H\n0.917487 0.148538 0.195313 H\n0.582513 0.777825 0.231051 H\n0.046774 0.351462 0.268949 H\n0.453226 0.722175 0.304687 H\n0.435019 0.417741 0.754344 H\n0.163398 0.680675 0.745656 H\n0.336602 0.082259 0.517278 H\n0.064981 0.819325 0.982722 H\n0.417741 0.754344 0.435019 H\n0.680675 0.745656 0.163398 H\n0.082259 0.517278 0.336602 H\n0.819325 0.982722 0.064981 H\n0.754344 0.435019 0.417741 H\n0.745656 0.163398 0.680675 H\n0.517278 0.336602 0.082259 H\n0.982722 0.064981 0.819325 H\n0.564981 0.582259 0.245656 H\n0.836602 0.319325 0.254344 H\n0.663398 0.917741 0.482722 H\n0.935019 0.180675 0.017278 H\n0.582259 0.245656 0.564981 H\n0.319325 0.254344 0.836602 H\n0.917741 0.482722 0.663398 H\n0.180675 0.017278 0.935019 H\n0.245656 0.564981 0.582259 H\n0.254344 0.836602 0.319325 H\n0.482722 0.663398 0.917741 H\n0.017278 0.935019 0.180675 H\n0.935019 0.254344 0.917741 H\n0.663398 0.245656 0.180675 H\n0.836602 0.017278 0.582259 H\n0.564981 0.482722 0.319325 H\n0.917741 0.935019 0.254344 H\n0.180675 0.663398 0.245656 H\n0.582259 0.836602 0.017278 H\n0.319325 0.564981 0.482722 H\n0.254344 0.917741 0.935019 H\n0.245656 0.180675 0.663398 H\n0.017278 0.582259 0.836602 H\n0.482722 0.319325 0.564981 H\n0.064981 0.745656 0.082259 H\n0.336602 0.754344 0.819325 H\n0.163398 0.982722 0.417741 H\n0.435019 0.517278 0.680675 H\n0.082259 0.064981 0.745656 H\n0.819325 0.336602 0.754344 H\n0.417741 0.163398 0.982722 H\n0.680675 0.435019 0.517278 H\n0.745656 0.082259 0.064981 H\n0.754344 0.819325 0.336602 H\n0.982722 0.417741 0.163398 H\n0.517278 0.680675 0.435019 H\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.5330759409983183,
"density_atomic": 0.06540563396921899,
"volume": 2018.1747655274078,
"volume_molar": 9.20737311839852,
"formula_full": "Mg12 B24 H96",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -550.79396819,
"energy_per_atom": -4.172681577196969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.60996819,
"band_gap": 6.7129,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1617155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.579000Z",
"spacegroup": 230
},
{
"id": "mp-1202834",
"created_at": "2022-09-04T14:44:14.620176Z",
"structure_string": "Zn8 H72 Cl16 O36\n1.0\n7.155754 0.000000 0.000000\n0.000000 12.966756 0.000000\n0.000000 0.000000 18.490286\nZn H Cl O\n8 72 16 36\ndirect\n0.229691 0.507586 0.937566 Zn\n0.270309 0.492414 0.437566 Zn\n0.729691 0.992414 0.062434 Zn\n0.770309 0.007586 0.562434 Zn\n0.682979 0.535277 0.182562 Zn\n0.817021 0.464723 0.682562 Zn\n0.182979 0.964723 0.817438 Zn\n0.317021 0.035277 0.317438 Zn\n0.892281 0.494313 0.874141 H\n0.607719 0.505687 0.374141 H\n0.392281 0.005687 0.125859 H\n0.107719 0.994313 0.625859 H\n0.253933 0.259776 0.110811 H\n0.246067 0.740224 0.610811 H\n0.753933 0.240224 0.889189 H\n0.746067 0.759776 0.389189 H\n0.319540 0.313069 0.986493 H\n0.180460 0.686931 0.486493 H\n0.819540 0.186931 0.013507 H\n0.680460 0.813069 0.513507 H\n0.176446 0.702605 0.982245 H\n0.323554 0.297395 0.482245 H\n0.676446 0.797395 0.017755 H\n0.823554 0.202605 0.517755 H\n0.227210 0.521899 0.088172 H\n0.272790 0.478101 0.588172 H\n0.727210 0.978101 0.911828 H\n0.772790 0.021899 0.411828 H\n0.236949 0.489247 0.789820 H\n0.263051 0.510753 0.289820 H\n0.736949 0.010753 0.210180 H\n0.763051 0.989247 0.710180 H\n0.432455 0.533278 0.816400 H\n0.067545 0.466722 0.316400 H\n0.932455 0.966722 0.183600 H\n0.567545 0.033278 0.683600 H\n0.571226 0.509702 0.997831 H\n0.928774 0.490298 0.497831 H\n0.071226 0.990298 0.002169 H\n0.428774 0.009702 0.502169 H\n0.191100 0.706441 0.897522 H\n0.308900 0.293559 0.397522 H\n0.691100 0.793559 0.102478 H\n0.808900 0.206441 0.602478 H\n0.574825 0.613907 0.952150 H\n0.925175 0.386093 0.452150 H\n0.074825 0.886093 0.047850 H\n0.425175 0.113907 0.547850 H\n0.930858 0.388529 0.915916 H\n0.569142 0.611471 0.415916 H\n0.430858 0.111471 0.084084 H\n0.069142 0.888529 0.584084 H\n0.027003 0.484696 0.059703 H\n0.472997 0.515304 0.559703 H\n0.527003 0.015304 0.940297 H\n0.972997 0.984696 0.440297 H\n0.381457 0.318299 0.902834 H\n0.118543 0.681701 0.402834 H\n0.881457 0.181701 0.097166 H\n0.618543 0.818299 0.597166 H\n0.212052 0.737119 0.103832 H\n0.287948 0.262881 0.603832 H\n0.712052 0.762881 0.896168 H\n0.787948 0.237119 0.396168 H\n0.948945 0.723350 0.286753 H\n0.551055 0.276650 0.786753 H\n0.448945 0.776650 0.713247 H\n0.051055 0.223350 0.213247 H\n0.461273 0.293208 0.094385 H\n0.038727 0.706792 0.594385 H\n0.961273 0.206792 0.905615 H\n0.538727 0.793208 0.405615 H\n0.366069 0.796285 0.061193 H\n0.133931 0.203715 0.561193 H\n0.866069 0.703715 0.938807 H\n0.633931 0.296285 0.438807 H\n0.046734 0.814056 0.326157 H\n0.453266 0.185944 0.826157 H\n0.546734 0.685944 0.673843 H\n0.953266 0.314056 0.173843 H\n0.722392 0.424797 0.085879 Cl\n0.777608 0.575203 0.585879 Cl\n0.222392 0.075203 0.914121 Cl\n0.277608 0.924797 0.414121 Cl\n0.773671 0.442254 0.282198 Cl\n0.726329 0.557746 0.782198 Cl\n0.273671 0.057746 0.717802 Cl\n0.226329 0.942254 0.217802 Cl\n0.377264 0.583512 0.189135 Cl\n0.122736 0.416488 0.689135 Cl\n0.877264 0.916488 0.810865 Cl\n0.622736 0.083512 0.310865 Cl\n0.869628 0.676416 0.167357 Cl\n0.630372 0.323584 0.667357 Cl\n0.369628 0.823584 0.832643 Cl\n0.130372 0.176416 0.332643 Cl\n0.299978 0.525482 0.829803 O\n0.200022 0.474518 0.329803 O\n0.799978 0.974518 0.170197 O\n0.700022 0.025482 0.670197 O\n0.957094 0.463547 0.915965 O\n0.542906 0.536453 0.415965 O\n0.457094 0.036453 0.084035 O\n0.042906 0.963547 0.584035 O\n0.308107 0.352400 0.941035 O\n0.191893 0.647600 0.441035 O\n0.808107 0.147600 0.058965 O\n0.691893 0.852400 0.558965 O\n0.130775 0.667945 0.937302 O\n0.369225 0.332055 0.437302 O\n0.630775 0.832055 0.062698 O\n0.869225 0.167945 0.562698 O\n0.233066 0.775777 0.059123 O\n0.266934 0.224223 0.559123 O\n0.733066 0.724223 0.940877 O\n0.766934 0.275777 0.440877 O\n0.972773 0.751987 0.335299 O\n0.527227 0.248013 0.835299 O\n0.472773 0.748013 0.664701 O\n0.027227 0.251987 0.164701 O\n0.360401 0.247570 0.077890 O\n0.139599 0.752430 0.577890 O\n0.860401 0.252430 0.922110 O\n0.639599 0.747570 0.422110 O\n0.494695 0.556200 0.968133 O\n0.005305 0.443800 0.468133 O\n0.994695 0.943800 0.031867 O\n0.505305 0.056200 0.531867 O\n0.159017 0.492685 0.046879 O\n0.340983 0.507315 0.546879 O\n0.659017 0.007315 0.953121 O\n0.840983 0.992685 0.453121 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Zn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Zn",
"density": 1.683200344668832,
"density_atomic": 0.07693847286718028,
"volume": 1715.6566160063123,
"volume_molar": 7.827216391981273,
"formula_full": "Zn8 H72 Cl16 O36",
"formula_reduced": "Zn2H18Cl4O9",
"formula_anonymous": "A2B4C9D18",
"energy": -635.28848268,
"energy_per_atom": -4.812791535454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.73248268,
"band_gap": 4.4922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.018000Z",
"spacegroup": 19
},
{
"id": "mp-647768",
"created_at": "2022-09-04T14:44:09.396054Z",
"structure_string": "Co18 C60 O54\n1.0\n4.851532 -8.403100 0.000000\n4.851532 8.403100 0.000000\n0.000000 0.000000 25.759845\nCo C O\n18 60 54\ndirect\n0.011278 0.863484 0.400407 Co\n0.715064 0.637163 0.915348 Co\n0.284936 0.922099 0.417986 Co\n0.362837 0.077901 0.248681 Co\n0.595882 0.880881 0.020962 Co\n0.715002 0.119119 0.645704 Co\n0.880881 0.595882 0.979038 Co\n0.852207 0.988722 0.067074 Co\n0.863484 0.011278 0.599593 Co\n0.119119 0.715002 0.354296 Co\n0.404118 0.284998 0.312371 Co\n0.284998 0.404118 0.687629 Co\n0.136516 0.147793 0.733740 Co\n0.637163 0.715064 0.084652 Co\n0.147793 0.136516 0.266260 Co\n0.922099 0.284936 0.582014 Co\n0.988722 0.852207 0.932926 Co\n0.077901 0.362837 0.751319 Co\n0.814470 0.088883 0.119062 C\n0.058195 0.251080 0.686808 C\n0.558427 0.758738 0.141729 C\n0.241262 0.799689 0.475063 C\n0.185530 0.274413 0.214271 C\n0.807115 0.748920 0.979859 C\n0.274413 0.185530 0.785729 C\n0.025537 0.036176 0.427616 C\n0.758738 0.558427 0.858271 C\n0.270064 0.701295 0.321126 C\n0.151257 0.962919 0.974552 C\n0.701295 0.270064 0.678874 C\n0.652962 0.026151 0.972096 C\n0.188339 0.037081 0.692114 C\n0.848743 0.811661 0.358781 C\n0.641610 0.752485 0.886131 C\n0.499853 0.447407 0.267145 C\n0.947554 0.500147 0.933812 C\n0.626811 0.973849 0.694571 C\n0.963824 0.989360 0.760949 C\n0.974463 0.010640 0.905717 C\n0.752485 0.641610 0.113869 C\n0.939196 0.468868 0.599102 C\n0.531132 0.470328 0.932435 C\n0.799689 0.241262 0.524937 C\n0.060804 0.529672 0.734231 C\n0.358390 0.110875 0.447202 C\n0.373189 0.347038 0.638763 C\n0.052446 0.552593 0.399522 C\n0.725587 0.911117 0.547604 C\n0.889125 0.247515 0.780535 C\n0.026151 0.652962 0.027904 C\n0.110875 0.358390 0.552798 C\n0.989360 0.963824 0.239051 C\n0.037081 0.188339 0.307886 C\n0.552593 0.052446 0.600478 C\n0.529672 0.060804 0.265769 C\n0.251080 0.058195 0.313192 C\n0.447407 0.499853 0.732855 C\n0.470328 0.531132 0.067565 C\n0.247515 0.889125 0.219465 C\n0.911117 0.725587 0.452396 C\n0.200311 0.441573 0.808396 C\n0.729936 0.431231 0.012208 C\n0.500147 0.947554 0.066188 C\n0.010640 0.974463 0.094283 C\n0.973849 0.626811 0.305429 C\n0.441573 0.200311 0.191604 C\n0.748920 0.807115 0.020141 C\n0.811661 0.848743 0.641219 C\n0.568769 0.298705 0.345541 C\n0.962919 0.151257 0.025448 C\n0.192885 0.941805 0.353474 C\n0.298705 0.568769 0.654459 C\n0.347038 0.373189 0.361237 C\n0.941805 0.192885 0.646526 C\n0.431231 0.729936 0.987792 C\n0.468868 0.939196 0.400898 C\n0.036176 0.025537 0.572384 C\n0.088883 0.814470 0.880938 C\n0.028824 0.145466 0.446983 O\n0.766260 0.175766 0.800385 O\n0.722232 0.213913 0.488027 O\n0.491681 0.277768 0.154694 O\n0.774732 0.737140 0.666615 O\n0.012344 0.449455 0.429020 O\n0.638500 0.843035 0.513937 O\n0.449455 0.012344 0.570980 O\n0.590494 0.824234 0.866282 O\n0.948770 0.590338 0.607989 O\n0.824234 0.590494 0.133718 O\n0.795465 0.156965 0.152730 O\n0.204535 0.361500 0.180604 O\n0.971176 0.116641 0.886350 O\n0.233740 0.409506 0.532949 O\n0.634516 0.320749 0.034556 O\n0.213913 0.722232 0.511973 O\n0.987656 0.437111 0.904314 O\n0.116641 0.971176 0.113650 O\n0.320749 0.634516 0.965444 O\n0.786087 0.508319 0.821361 O\n0.037592 0.262860 0.000052 O\n0.156965 0.795465 0.847270 O\n0.439773 0.318284 0.607017 O\n0.051230 0.641569 0.725344 O\n0.437111 0.987656 0.095686 O\n0.175766 0.766260 0.199615 O\n0.560227 0.878511 0.726316 O\n0.679251 0.313767 0.367889 O\n0.145466 0.028824 0.553017 O\n0.262860 0.037592 0.999948 O\n0.318284 0.439773 0.392983 O\n0.686233 0.365484 0.701223 O\n0.878511 0.560227 0.273684 O\n0.409662 0.358431 0.941323 O\n0.225268 0.962408 0.666718 O\n0.681716 0.121489 0.940350 O\n0.277768 0.491681 0.845306 O\n0.121489 0.681716 0.059650 O\n0.737140 0.774732 0.333385 O\n0.843035 0.638500 0.486063 O\n0.358431 0.409662 0.058677 O\n0.883359 0.854534 0.219684 O\n0.365484 0.686233 0.298777 O\n0.562889 0.550545 0.237647 O\n0.409506 0.233740 0.467051 O\n0.590338 0.948770 0.392011 O\n0.313767 0.679251 0.632111 O\n0.508319 0.786087 0.178639 O\n0.550545 0.562889 0.762353 O\n0.641569 0.051230 0.274656 O\n0.854534 0.883359 0.780316 O\n0.962408 0.225268 0.333282 O\n0.361500 0.204535 0.819396 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Co",
"C",
"O"
],
"chemical_system": "C-Co-O",
"density": 2.0914618189628618,
"density_atomic": 0.06284666810112491,
"volume": 2100.3500104031336,
"volume_molar": 9.582275309026619,
"formula_full": "Co18 C60 O54",
"formula_reduced": "Co3C10O9",
"formula_anonymous": "A3B9C10",
"energy": -1035.33677974,
"energy_per_atom": -7.8434604525757585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.75477974,
"band_gap": 1.5321000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.514000Z",
"spacegroup": 152
},
{
"id": "mp-759393",
"created_at": "2022-09-04T14:39:43.854914Z",
"structure_string": "Cu4 H64 C16 N40 O8\n1.0\n7.148994 0.000000 0.000000\n0.000000 7.241814 0.000000\n0.000000 0.000000 22.530603\nCu H C N O\n4 64 16 40 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.639733 0.046036 0.784027 H\n0.139733 0.046036 0.715973 H\n0.584059 0.038645 0.638001 H\n0.084059 0.038645 0.861999 H\n0.649799 0.072166 0.564419 H\n0.149799 0.072166 0.935581 H\n0.289084 0.147789 0.179087 H\n0.789084 0.147789 0.320913 H\n0.336389 0.178826 0.084556 H\n0.836389 0.178826 0.415444 H\n0.869976 0.162089 0.000843 H\n0.369976 0.162089 0.499157 H\n0.802099 0.218475 0.691965 H\n0.302099 0.218475 0.808035 H\n0.599099 0.200860 0.204855 H\n0.099099 0.200860 0.295145 H\n0.599099 0.299140 0.704855 H\n0.099099 0.299140 0.795145 H\n0.802099 0.281525 0.191965 H\n0.302099 0.281525 0.308035 H\n0.869976 0.337911 0.500843 H\n0.369976 0.337911 0.999157 H\n0.336389 0.321174 0.584556 H\n0.836389 0.321174 0.915444 H\n0.289084 0.352211 0.679087 H\n0.789084 0.352211 0.820913 H\n0.649799 0.427834 0.064419 H\n0.149799 0.427834 0.435581 H\n0.584059 0.461355 0.138001 H\n0.084059 0.461355 0.361999 H\n0.639733 0.453964 0.284027 H\n0.139733 0.453964 0.215973 H\n0.860267 0.546036 0.784027 H\n0.360267 0.546036 0.715973 H\n0.915941 0.538645 0.638001 H\n0.415941 0.538645 0.861999 H\n0.350201 0.572166 0.935581 H\n0.850201 0.572166 0.564419 H\n0.710916 0.647789 0.320913 H\n0.210916 0.647789 0.179087 H\n0.163611 0.678826 0.084556 H\n0.663611 0.678826 0.415444 H\n0.630024 0.662089 0.000843 H\n0.130024 0.662089 0.499157 H\n0.697901 0.718475 0.691965 H\n0.197901 0.718475 0.808035 H\n0.400901 0.700860 0.295145 H\n0.900901 0.700860 0.204855 H\n0.900901 0.799140 0.704855 H\n0.400901 0.799140 0.795145 H\n0.197901 0.781525 0.308035 H\n0.697901 0.781525 0.191965 H\n0.630024 0.837911 0.500843 H\n0.130024 0.837911 0.999157 H\n0.163611 0.821174 0.584556 H\n0.663611 0.821174 0.915444 H\n0.210916 0.852211 0.679087 H\n0.710916 0.852211 0.820913 H\n0.850201 0.927834 0.064419 H\n0.350201 0.927834 0.435581 H\n0.915941 0.961355 0.138001 H\n0.415941 0.961355 0.361999 H\n0.860267 0.953964 0.284027 H\n0.360267 0.953964 0.215973 H\n0.076316 0.040435 0.627331 C\n0.576316 0.040435 0.872669 C\n0.950908 0.188207 0.084030 C\n0.450908 0.188207 0.415970 C\n0.950908 0.311793 0.584030 C\n0.450908 0.311793 0.915970 C\n0.076316 0.459565 0.127331 C\n0.576316 0.459565 0.372669 C\n0.923684 0.540435 0.872669 C\n0.423684 0.540435 0.627331 C\n0.549092 0.688207 0.084030 C\n0.049092 0.688207 0.415970 C\n0.549092 0.811793 0.584030 C\n0.049092 0.811793 0.915970 C\n0.423684 0.959565 0.127331 C\n0.923684 0.959565 0.372669 C\n0.920626 0.005473 0.094988 N\n0.420626 0.005473 0.405012 N\n0.386024 0.043590 0.181382 N\n0.886024 0.043590 0.318618 N\n0.395931 0.052226 0.077327 N\n0.895931 0.052226 0.422673 N\n0.010584 0.215258 0.632289 N\n0.510584 0.215258 0.867711 N\n0.921007 0.241695 0.530127 N\n0.421007 0.241695 0.969873 N\n0.921007 0.258305 0.030127 N\n0.421007 0.258305 0.469873 N\n0.010584 0.284742 0.132289 N\n0.510584 0.284742 0.367711 N\n0.395931 0.447774 0.577327 N\n0.895931 0.447774 0.922673 N\n0.386024 0.456410 0.681382 N\n0.886024 0.456410 0.818618 N\n0.920626 0.494527 0.594988 N\n0.420626 0.494527 0.905012 N\n0.579374 0.505473 0.094988 N\n0.079374 0.505473 0.405012 N\n0.613976 0.543590 0.318618 N\n0.113976 0.543590 0.181382 N\n0.604069 0.552226 0.422673 N\n0.104069 0.552226 0.077327 N\n0.489416 0.715258 0.632289 N\n0.989416 0.715258 0.867711 N\n0.578993 0.741695 0.530127 N\n0.078993 0.741695 0.969873 N\n0.578993 0.758305 0.030127 N\n0.078993 0.758305 0.469873 N\n0.489416 0.784742 0.132289 N\n0.989416 0.784742 0.367711 N\n0.104069 0.947774 0.577327 N\n0.604069 0.947774 0.922673 N\n0.113976 0.956410 0.681382 N\n0.613976 0.956410 0.818618 N\n0.079374 0.994527 0.905012 N\n0.579374 0.994527 0.594988 N\n0.682475 0.192022 0.712638 O\n0.182475 0.192022 0.787362 O\n0.682475 0.307978 0.212638 O\n0.182475 0.307978 0.287362 O\n0.817525 0.692022 0.712638 O\n0.317525 0.692022 0.787362 O\n0.317525 0.807978 0.287362 O\n0.817525 0.807978 0.212638 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.7070608649113412,
"density_atomic": 0.1131641374007726,
"volume": 1166.447277661119,
"volume_molar": 5.321598253934896,
"formula_full": "Cu4 H64 C16 N40 O8",
"formula_reduced": "CuH16C4(N5O)2",
"formula_anonymous": "AB2C4D10E16",
"energy": -815.47601452,
"energy_per_atom": -6.177848594848485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.54001452,
"band_gap": 1.5498,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.020000Z",
"spacegroup": 61
},
{
"id": "mp-581443",
"created_at": "2022-09-04T14:40:33.094988Z",
"structure_string": "Cs24 U12 Mo12 O84\n1.0\n12.246279 0.000000 0.000000\n0.000000 12.813347 0.000000\n0.000000 0.000000 18.144873\nCs U Mo O\n24 12 12 84\ndirect\n0.632068 0.494408 0.403033 Cs\n0.639503 0.958153 0.405235 Cs\n0.367932 0.505592 0.903033 Cs\n0.864551 0.520813 0.241405 Cs\n0.866237 0.516262 0.568795 Cs\n0.635449 0.520813 0.741405 Cs\n0.133763 0.483738 0.068795 Cs\n0.375859 0.997717 0.565008 Cs\n0.139503 0.041847 0.405235 Cs\n0.875859 0.002283 0.565008 Cs\n0.124141 0.997717 0.065008 Cs\n0.633763 0.516262 0.068795 Cs\n0.132068 0.505592 0.403033 Cs\n0.360497 0.041847 0.905235 Cs\n0.872316 0.001136 0.244614 Cs\n0.135449 0.479187 0.741405 Cs\n0.127684 0.998864 0.744614 Cs\n0.372316 0.998864 0.244614 Cs\n0.867932 0.494408 0.903033 Cs\n0.860497 0.958153 0.905235 Cs\n0.627684 0.001136 0.744614 Cs\n0.624141 0.002283 0.065008 Cs\n0.364551 0.479187 0.241405 Cs\n0.366237 0.483738 0.568795 Cs\n0.863546 0.262617 0.404848 U\n0.370479 0.759061 0.736162 U\n0.129650 0.754381 0.572872 U\n0.136454 0.737383 0.904848 U\n0.636454 0.262617 0.904848 U\n0.629521 0.240939 0.236162 U\n0.870350 0.245619 0.072872 U\n0.363546 0.737383 0.404848 U\n0.370350 0.754381 0.072872 U\n0.870479 0.240939 0.736162 U\n0.129521 0.759061 0.236162 U\n0.629650 0.245619 0.572872 U\n0.914125 0.745422 0.405220 Mo\n0.412603 0.245763 0.737527 Mo\n0.085875 0.254578 0.905220 Mo\n0.409229 0.240111 0.073999 Mo\n0.590771 0.759889 0.573999 Mo\n0.587397 0.754237 0.237527 Mo\n0.585875 0.745422 0.905220 Mo\n0.414125 0.254578 0.405220 Mo\n0.912603 0.754237 0.737527 Mo\n0.090771 0.240111 0.573999 Mo\n0.087397 0.245763 0.237527 Mo\n0.909229 0.759889 0.073999 Mo\n0.622486 0.107504 0.539336 O\n0.112376 0.118799 0.907420 O\n0.502498 0.766852 0.492958 O\n0.291756 0.172421 0.748463 O\n0.201854 0.155135 0.558881 O\n0.382662 0.622480 0.701565 O\n0.374472 0.898264 0.768474 O\n0.752611 0.287833 0.817926 O\n0.493048 0.294901 0.486263 O\n0.997502 0.766852 0.992958 O\n0.612376 0.881201 0.907420 O\n0.986056 0.807096 0.154232 O\n0.499974 0.220476 0.817363 O\n0.387624 0.118799 0.407420 O\n0.013944 0.192904 0.654232 O\n0.008943 0.288623 0.822020 O\n0.880530 0.619530 0.732311 O\n0.402619 0.594721 0.401955 O\n0.138732 0.369206 0.587263 O\n0.002498 0.233148 0.492958 O\n0.119470 0.380470 0.232311 O\n0.097381 0.594721 0.901955 O\n0.877514 0.107504 0.039336 O\n0.617338 0.377520 0.201565 O\n0.620711 0.382482 0.607509 O\n0.163768 0.880753 0.907784 O\n0.515946 0.798980 0.154363 O\n0.708244 0.827579 0.248463 O\n0.361268 0.369206 0.087263 O\n0.874472 0.101736 0.768474 O\n0.638732 0.630794 0.587263 O\n0.709756 0.674582 0.905013 O\n0.798146 0.844865 0.058881 O\n0.991057 0.711377 0.322020 O\n0.484054 0.201020 0.654363 O\n0.249060 0.707077 0.491679 O\n0.379289 0.617518 0.107509 O\n0.993047 0.705099 0.486263 O\n0.836232 0.119247 0.407784 O\n0.015946 0.201020 0.154363 O\n0.290244 0.325418 0.405013 O\n0.882662 0.377520 0.701565 O\n0.500026 0.779524 0.317363 O\n0.122486 0.892496 0.539336 O\n0.250782 0.799242 0.154546 O\n0.380530 0.380470 0.732311 O\n0.209756 0.325418 0.905013 O\n0.336232 0.880753 0.407784 O\n0.250940 0.707077 0.991679 O\n0.749060 0.292923 0.491679 O\n0.513944 0.807096 0.654232 O\n0.247389 0.712167 0.317926 O\n0.117338 0.622480 0.201565 O\n0.999974 0.779524 0.817363 O\n0.887624 0.881201 0.407420 O\n0.006953 0.294901 0.986263 O\n0.747389 0.287833 0.317926 O\n0.298146 0.155135 0.058881 O\n0.249218 0.799242 0.654546 O\n0.750782 0.200758 0.154546 O\n0.625528 0.101736 0.268474 O\n0.663768 0.119247 0.907784 O\n0.619470 0.619530 0.232311 O\n0.208244 0.172421 0.248463 O\n0.497502 0.233148 0.992958 O\n0.125528 0.898264 0.268474 O\n0.000026 0.220476 0.317363 O\n0.791756 0.827579 0.748463 O\n0.790244 0.674582 0.405013 O\n0.861268 0.630794 0.087263 O\n0.486056 0.192904 0.154232 O\n0.701854 0.844865 0.558881 O\n0.377514 0.892496 0.039336 O\n0.902619 0.405279 0.401955 O\n0.750940 0.292923 0.991679 O\n0.508943 0.711377 0.822020 O\n0.597381 0.405279 0.901955 O\n0.879289 0.382482 0.107509 O\n0.252611 0.712167 0.817926 O\n0.491057 0.288623 0.322020 O\n0.984054 0.798980 0.654363 O\n0.120711 0.617518 0.607509 O\n0.749218 0.200758 0.654546 O\n0.506953 0.705099 0.986263 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Cs",
"U",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-O-U",
"density": 4.981415620053165,
"density_atomic": 0.04636104978092291,
"volume": 2847.2176670666468,
"volume_molar": 12.989655731389517,
"formula_full": "Cs24 U12 Mo12 O84",
"formula_reduced": "Cs2UMoO7",
"formula_anonymous": "ABC2D7",
"energy": -1064.21125118,
"energy_per_atom": -8.062206448333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.07925118,
"band_gap": 1.6953000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.179000Z",
"spacegroup": 29
},
{
"id": "mp-1200078",
"created_at": "2022-09-04T14:40:40.846964Z",
"structure_string": "H4 Os16 C52 O60\n1.0\n0.000000 9.590132 0.000000\n-0.044789 0.000000 15.610937\n14.728157 -4.795066 -4.052819\nH Os C O\n4 16 52 60\ndirect\n0.395993 0.485191 0.220030 H\n0.175963 0.014809 0.779970 H\n0.604007 0.514809 0.779970 H\n0.824037 0.985191 0.220030 H\n0.378048 0.548696 0.137640 Os\n0.240408 0.951304 0.862360 Os\n0.621952 0.451304 0.862360 Os\n0.759592 0.048696 0.137640 Os\n0.420184 0.552975 0.334077 Os\n0.086107 0.947025 0.665923 Os\n0.579816 0.447025 0.665923 Os\n0.913893 0.052975 0.334077 Os\n0.431724 0.713131 0.278115 Os\n0.153609 0.786869 0.721885 Os\n0.568276 0.286869 0.721885 Os\n0.846391 0.213131 0.278115 Os\n0.147565 0.629398 0.260247 Os\n0.887318 0.870602 0.739753 Os\n0.852435 0.370602 0.739753 Os\n0.112682 0.129398 0.260247 Os\n0.333975 0.430281 0.055568 C\n0.278408 0.069719 0.944432 C\n0.666025 0.569719 0.944432 C\n0.721592 0.930281 0.055568 C\n0.580648 0.539763 0.149858 C\n0.430790 0.960237 0.850143 C\n0.419352 0.460237 0.850143 C\n0.569210 0.039763 0.149858 C\n0.355340 0.611955 0.047027 C\n0.308313 0.888045 0.952973 C\n0.644660 0.388045 0.952973 C\n0.691687 0.111955 0.047027 C\n0.313697 0.453275 0.338635 C\n0.975061 0.046725 0.661365 C\n0.686303 0.546725 0.661365 C\n0.024939 0.953275 0.338635 C\n0.603761 0.502566 0.365809 C\n0.237952 0.997434 0.634191 C\n0.396239 0.497434 0.634191 C\n0.762048 0.002566 0.365809 C\n0.435123 0.615028 0.456363 C\n0.978760 0.884972 0.543637 C\n0.564877 0.384972 0.543637 C\n0.021240 0.115028 0.456363 C\n0.623616 0.672352 0.330602 C\n0.293014 0.827648 0.669398 C\n0.376384 0.327648 0.669398 C\n0.706986 0.172352 0.330602 C\n0.442431 0.806503 0.386084 C\n0.056347 0.693497 0.613916 C\n0.557569 0.193497 0.613916 C\n0.943653 0.306503 0.386084 C\n0.523545 0.781175 0.221771 C\n0.301775 0.718825 0.778229 C\n0.476455 0.218825 0.778229 C\n0.698225 0.281175 0.221771 C\n0.161792 0.699923 0.380232 C\n0.781560 0.800077 0.619768 C\n0.838208 0.300077 0.619768 C\n0.218440 0.199923 0.380232 C\n0.974634 0.686415 0.214251 C\n0.760382 0.813585 0.785749 C\n0.025366 0.313585 0.785749 C\n0.239618 0.186415 0.214251 C\n0.038980 0.537311 0.276701 C\n0.762279 0.962689 0.723299 C\n0.961020 0.462689 0.723299 C\n0.237721 0.037311 0.276701 C\n0.245442 0.745396 0.201065 C\n0.044377 0.754604 0.798935 C\n0.754558 0.254604 0.798935 C\n0.955623 0.245396 0.201065 C\n0.322655 0.359627 0.007357 O\n0.315298 0.140373 0.992643 O\n0.677345 0.640373 0.992643 O\n0.684702 0.859627 0.007357 O\n0.705035 0.534631 0.158219 O\n0.546816 0.965369 0.841781 O\n0.294965 0.465369 0.841781 O\n0.453184 0.034631 0.158219 O\n0.348045 0.651789 0.994250 O\n0.353795 0.848211 0.005750 O\n0.651955 0.348211 0.005750 O\n0.646205 0.151789 0.994250 O\n0.250385 0.392955 0.345073 O\n0.905311 0.107045 0.654927 O\n0.749615 0.607045 0.654927 O\n0.094689 0.892955 0.345073 O\n0.715823 0.472977 0.387409 O\n0.328414 0.027023 0.612591 O\n0.284177 0.527023 0.612591 O\n0.671586 0.972977 0.387409 O\n0.444443 0.648991 0.531523 O\n0.912920 0.851009 0.468477 O\n0.555557 0.351009 0.468477 O\n0.087080 0.148991 0.531523 O\n0.749374 0.663870 0.354398 O\n0.394977 0.836130 0.645602 O\n0.250626 0.336130 0.645602 O\n0.605023 0.163870 0.354398 O\n0.451311 0.864656 0.449728 O\n0.001584 0.635344 0.550272 O\n0.548689 0.135344 0.550272 O\n0.998416 0.364656 0.449728 O\n0.577660 0.823798 0.188633 O\n0.389027 0.676202 0.811367 O\n0.422340 0.176202 0.811367 O\n0.610973 0.323798 0.188633 O\n0.170591 0.741809 0.453134 O\n0.717457 0.758191 0.546866 O\n0.829409 0.258191 0.546866 O\n0.282543 0.241809 0.453134 O\n0.873633 0.725604 0.192574 O\n0.681059 0.774396 0.807426 O\n0.126367 0.274396 0.807426 O\n0.318941 0.225604 0.192574 O\n0.972361 0.482529 0.289358 O\n0.683003 0.017471 0.710642 O\n0.027639 0.517471 0.710642 O\n0.316997 0.982529 0.289358 O\n0.166917 0.778652 0.149416 O\n0.017501 0.721348 0.850584 O\n0.833083 0.221348 0.850584 O\n0.982499 0.278652 0.149416 O\n0.167012 0.562840 0.140570 O\n0.026441 0.937160 0.859430 O\n0.832988 0.437160 0.859430 O\n0.973559 0.062840 0.140570 O\n0.001776 0.404443 0.032515 O\n0.969260 0.095557 0.967485 O\n0.998224 0.595557 0.967485 O\n0.030740 0.904443 0.032515 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"H",
"Os",
"C",
"O"
],
"chemical_system": "C-H-O-Os",
"density": 3.491246103668591,
"density_atomic": 0.059912160409064136,
"volume": 2203.2255071214167,
"volume_molar": 10.05161676508148,
"formula_full": "H4 Os16 C52 O60",
"formula_reduced": "HOs4C13O15",
"formula_anonymous": "AB4C13D15",
"energy": -1079.20373181,
"energy_per_atom": -8.175785847045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1037.98373181,
"band_gap": 0.3469,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.007192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.280000Z",
"spacegroup": 15
}
]
}