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=-elements&page=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=50",
"results": [
{
"id": "mp-1195186",
"created_at": "2022-09-04T14:46:35.894730Z",
"structure_string": "Rb2 La4 C12 N12 Cl2 O12\n1.0\n3.420063 -5.923723 0.000000\n3.420063 5.923723 0.000000\n0.000000 0.000000 14.727587\nRb La C N Cl O\n2 4 12 12 2 12\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.333333 0.666667 0.052156 La\n0.666667 0.333333 0.552156 La\n0.666667 0.333333 0.947844 La\n0.333333 0.666667 0.447844 La\n0.955391 0.167424 0.096989 C\n0.832576 0.787967 0.096989 C\n0.212033 0.044609 0.096989 C\n0.044609 0.832576 0.596989 C\n0.167424 0.212033 0.596989 C\n0.787967 0.955391 0.596989 C\n0.044609 0.832576 0.903011 C\n0.167424 0.212033 0.903011 C\n0.787967 0.955391 0.903011 C\n0.955391 0.167424 0.403011 C\n0.832576 0.787967 0.403011 C\n0.212033 0.044609 0.403011 C\n0.175306 0.220779 0.100571 N\n0.779221 0.954527 0.100571 N\n0.045473 0.824694 0.100571 N\n0.824694 0.779221 0.600571 N\n0.220779 0.045473 0.600571 N\n0.954527 0.175306 0.600571 N\n0.824694 0.779221 0.899429 N\n0.220779 0.045473 0.899429 N\n0.954527 0.175306 0.899429 N\n0.175306 0.220779 0.399429 N\n0.779221 0.954527 0.399429 N\n0.045473 0.824694 0.399429 N\n0.333333 0.666667 0.250000 Cl\n0.666667 0.333333 0.750000 Cl\n0.922022 0.336619 0.083094 O\n0.663381 0.585404 0.083094 O\n0.414596 0.077978 0.083094 O\n0.077978 0.663381 0.583094 O\n0.336619 0.414596 0.583094 O\n0.585404 0.922022 0.583094 O\n0.077978 0.663381 0.916906 O\n0.336619 0.414596 0.916906 O\n0.585404 0.922022 0.916906 O\n0.922022 0.336619 0.416906 O\n0.663381 0.585404 0.416906 O\n0.414596 0.077978 0.416906 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Rb",
"La",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-La-N-O-Rb",
"density": 3.6220789357070333,
"density_atomic": 0.07373305619419832,
"volume": 596.7472700997594,
"volume_molar": 8.167491042469296,
"formula_full": "Rb2 La4 C12 N12 Cl2 O12",
"formula_reduced": "RbLa2C6N6ClO6",
"formula_anonymous": "ABC2D6E6F6",
"energy": -365.82450552,
"energy_per_atom": -8.314193307272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.02050552,
"band_gap": 4.103999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.652000Z",
"spacegroup": 176
},
{
"id": "mp-766175",
"created_at": "2022-09-04T14:44:13.100812Z",
"structure_string": "Rb2 In2 B2 P4 H2 O18\n1.0\n5.416695 0.000000 0.000000\n0.484671 8.439662 0.000000\n1.416942 0.311155 8.477431\nRb In B P H O\n2 2 2 4 2 18\ndirect\n0.278164 0.169636 0.382644 Rb\n0.721836 0.830364 0.617356 Rb\n0.274939 0.688971 0.300065 In\n0.725061 0.311029 0.699935 In\n0.108891 0.771352 0.941164 B\n0.891109 0.228648 0.058836 B\n0.192804 0.081203 0.808998 P\n0.218078 0.568651 0.692119 P\n0.781922 0.431349 0.307881 P\n0.807196 0.918797 0.191002 P\n0.412248 0.629382 0.983232 H\n0.587752 0.370618 0.016768 H\n0.025966 0.903031 0.285517 O\n0.078194 0.428221 0.652701 O\n0.045126 0.658539 0.830312 O\n0.274603 0.690499 0.044654 O\n0.128125 0.172594 0.966120 O\n0.265567 0.691105 0.551398 O\n0.249023 0.902302 0.851675 O\n0.529657 0.481898 0.250786 O\n0.437577 0.137398 0.713228 O\n0.562423 0.862602 0.286772 O\n0.470343 0.518102 0.749214 O\n0.750977 0.097698 0.148325 O\n0.734433 0.308895 0.448602 O\n0.871875 0.827406 0.033880 O\n0.725397 0.309501 0.955346 O\n0.954874 0.341461 0.169688 O\n0.921806 0.571779 0.347299 O\n0.974034 0.096969 0.714483 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Rb",
"In",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-In-O-P-Rb",
"density": 3.582451860165044,
"density_atomic": 0.07741008688188576,
"volume": 387.5463936085584,
"volume_molar": 7.779529777803678,
"formula_full": "Rb2 In2 B2 P4 H2 O18",
"formula_reduced": "RbInBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -213.9472015,
"energy_per_atom": -7.1315733833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.5812015,
"band_gap": 3.8236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.374000Z",
"spacegroup": 2
},
{
"id": "mp-1179748",
"created_at": "2022-09-04T14:42:54.687699Z",
"structure_string": "Rb2 Hg2 C4 N4 Cl2 O2\n1.0\n2.467003 -8.987314 0.000000\n2.467003 8.987314 0.000000\n0.000000 0.000000 11.009489\nRb Hg C N Cl O\n2 2 4 4 2 2\ndirect\n0.276365 0.723635 0.250000 Rb\n0.723635 0.276365 0.750000 Rb\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.887303 0.112697 0.525922 C\n0.112697 0.887303 0.474078 C\n0.887303 0.112697 0.974078 C\n0.112697 0.887303 0.025922 C\n0.822541 0.177459 0.535079 N\n0.177459 0.822541 0.464922 N\n0.822541 0.177459 0.964922 N\n0.177459 0.822541 0.035079 N\n0.946953 0.053047 0.250000 Cl\n0.053047 0.946953 0.750000 Cl\n0.674414 0.325586 0.250000 O\n0.325586 0.674414 0.750000 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Rb",
"Hg",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Hg-N-O-Rb",
"density": 2.6499640175246237,
"density_atomic": 0.0327735308177146,
"volume": 488.19884830204967,
"volume_molar": 18.375013645905188,
"formula_full": "Rb2 Hg2 C4 N4 Cl2 O2",
"formula_reduced": "RbHgC2N2ClO",
"formula_anonymous": "ABCDE2F2",
"energy": -85.92617597,
"energy_per_atom": -5.370385998125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.88017597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7129126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.700000Z",
"spacegroup": 63
},
{
"id": "mp-1210766",
"created_at": "2022-09-04T14:39:43.270026Z",
"structure_string": "Rb10 H2 W6 S8 N4 O28\n1.0\n9.484521 0.000000 0.000000\n-4.446439 10.480773 0.000000\n-0.867796 -3.329116 11.537366\nRb H W S N O\n10 2 6 8 4 28\ndirect\n0.114816 0.171269 0.259018 Rb\n0.885184 0.828731 0.740982 Rb\n0.200636 0.831233 0.078924 Rb\n0.799364 0.168767 0.921076 Rb\n0.310701 0.835510 0.714550 Rb\n0.689299 0.164490 0.285450 Rb\n0.319370 0.521690 0.048912 Rb\n0.680630 0.478310 0.951088 Rb\n0.359307 0.485989 0.672822 Rb\n0.640693 0.514011 0.327178 Rb\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.011770 0.846636 0.429413 W\n0.988230 0.153364 0.570587 W\n0.706494 0.883235 0.461275 W\n0.293506 0.116765 0.538725 W\n0.364173 0.874847 0.414638 W\n0.635827 0.125153 0.585362 W\n0.795864 0.836044 0.158045 S\n0.204136 0.163956 0.841955 S\n0.280373 0.569494 0.386935 S\n0.719627 0.430506 0.613065 S\n0.001047 0.461730 0.200265 S\n0.998953 0.538270 0.799735 S\n0.593605 0.801098 0.942569 S\n0.406395 0.198902 0.057431 S\n0.786354 0.857135 0.017148 N\n0.213646 0.142865 0.982852 N\n0.081625 0.522642 0.349966 N\n0.918375 0.477358 0.650034 N\n0.320286 0.456024 0.352893 O\n0.679714 0.543976 0.647107 O\n0.072070 0.574438 0.153026 O\n0.927930 0.425562 0.846974 O\n0.834140 0.420672 0.200491 O\n0.165860 0.579328 0.799509 O\n0.541956 0.656185 0.903268 O\n0.458044 0.343815 0.096732 O\n0.875986 0.993293 0.028348 O\n0.124014 0.006707 0.971652 O\n0.685931 0.698387 0.143635 O\n0.314069 0.301613 0.856365 O\n0.617577 0.863326 0.846715 O\n0.382423 0.136674 0.153285 O\n0.759849 0.937305 0.234085 O\n0.240151 0.062695 0.765915 O\n0.497288 0.840981 0.019342 O\n0.502712 0.159019 0.980658 O\n0.351784 0.670035 0.322332 O\n0.648216 0.329965 0.677668 O\n0.006128 0.428405 0.408867 O\n0.993872 0.571595 0.591133 O\n0.313860 0.629694 0.512179 O\n0.686140 0.370306 0.487821 O\n0.960152 0.860721 0.186413 O\n0.039848 0.139279 0.813587 O\n0.036271 0.347912 0.148033 O\n0.963729 0.652088 0.851967 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Rb",
"H",
"W",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Rb-S-W",
"density": 3.9386260151140706,
"density_atomic": 0.05057228844240919,
"volume": 1146.8731549700258,
"volume_molar": 11.907985470853085,
"formula_full": "Rb10 H2 W6 S8 N4 O28",
"formula_reduced": "Rb5HW3S4(NO7)2",
"formula_anonymous": "AB2C3D4E5F14",
"energy": -357.63526466,
"energy_per_atom": -6.166125252758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.32726466,
"band_gap": 0.2521999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.9538544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.025000Z",
"spacegroup": 2
},
{
"id": "mp-24680",
"created_at": "2022-09-04T14:41:35.201058Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n9.501016 -3.642694 0.000000\n9.501016 3.642694 0.000000\n8.104405 0.000000 6.152816\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.647160 0.016624 0.115323 H\n0.884677 0.352840 0.983376 H\n0.983376 0.884677 0.352840 H\n0.352840 0.983376 0.884677 H\n0.115323 0.647160 0.016624 H\n0.016624 0.115323 0.647160 H\n0.738661 0.061102 0.358876 H\n0.567864 0.170794 0.193140 H\n0.170794 0.193140 0.567864 H\n0.193140 0.567864 0.170794 H\n0.432136 0.829206 0.806860 H\n0.061102 0.358876 0.738661 H\n0.806860 0.432136 0.829206 H\n0.641124 0.261339 0.938898 H\n0.261339 0.938898 0.641124 H\n0.938898 0.641124 0.261339 H\n0.358876 0.738661 0.061102 H\n0.829206 0.806860 0.432136 H\n0.000000 0.000000 0.000000 Ru\n0.930690 0.321189 0.876025 N\n0.678811 0.123975 0.069310 N\n0.876025 0.930690 0.321189 N\n0.321189 0.876025 0.930690 N\n0.069310 0.678811 0.123975 N\n0.123975 0.069310 0.678811 N\n0.813934 0.813934 0.813934 Cl\n0.186066 0.186066 0.186066 Cl\n0.626849 0.626849 0.626849 Cl\n0.373151 0.373151 0.373151 Cl\n0.663107 0.012668 0.712486 O\n0.712486 0.663107 0.012668 O\n0.012668 0.712486 0.663107 O\n0.336893 0.987332 0.287514 O\n0.866461 0.866461 0.866461 O\n0.987332 0.287514 0.336893 O\n0.287514 0.336893 0.987332 O\n0.133539 0.133539 0.133539 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Rb",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rb-Ru",
"density": 2.1776971236392715,
"density_atomic": 0.08922507740486284,
"volume": 425.88923546205825,
"volume_molar": 6.749381379266575,
"formula_full": "Rb1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "RbH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.23700219,
"energy_per_atom": -5.137815847105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.11900219,
"band_gap": 0.1947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0031288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.600000Z",
"spacegroup": 148
},
{
"id": "mp-1196364",
"created_at": "2022-09-04T14:43:20.142530Z",
"structure_string": "Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n-3.699573 -6.407849 0.000000\n3.699573 -6.407849 0.000000\n0.000000 -4.271899 9.267184\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.575059 0.181553 0.061836 H\n0.181553 0.181553 0.061836 H\n0.181553 0.575059 0.061836 H\n0.424941 0.818447 0.938164 H\n0.818447 0.818447 0.938164 H\n0.818447 0.424941 0.938164 H\n0.647469 0.968732 0.194170 H\n0.968732 0.189629 0.194170 H\n0.189629 0.647469 0.194170 H\n0.647469 0.189629 0.194170 H\n0.189629 0.968732 0.194170 H\n0.968732 0.647469 0.194170 H\n0.352531 0.031268 0.805830 H\n0.031268 0.810371 0.805830 H\n0.810371 0.352531 0.805830 H\n0.352531 0.810371 0.805830 H\n0.810371 0.031268 0.805830 H\n0.031268 0.352531 0.805830 H\n0.000000 0.000000 0.000000 Ru\n0.683475 0.094300 0.127925 N\n0.094300 0.094300 0.127925 N\n0.094300 0.683475 0.127925 N\n0.316525 0.905700 0.872075 N\n0.905700 0.905700 0.872075 N\n0.905700 0.316525 0.872075 N\n0.369968 0.369968 0.890096 Cl\n0.630032 0.630032 0.109904 Cl\n0.186848 0.186848 0.439457 Cl\n0.813152 0.813152 0.560543 Cl\n0.134430 0.134430 0.596711 O\n0.865570 0.865570 0.403289 O\n0.989399 0.312418 0.385766 O\n0.312418 0.312418 0.385766 O\n0.312418 0.989399 0.385766 O\n0.010601 0.687582 0.614234 O\n0.687582 0.687582 0.614234 O\n0.687582 0.010601 0.614234 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Rb",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rb-Ru",
"density": 2.1108262611805553,
"density_atomic": 0.08648522996958778,
"volume": 439.3813835421674,
"volume_molar": 6.963201418459156,
"formula_full": "Rb1 H18 Ru1 N6 Cl4 O8",
"formula_reduced": "RbH18RuN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -195.06478421,
"energy_per_atom": -5.133283795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94678421,
"band_gap": 0.2003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.151000Z",
"spacegroup": 166
},
{
"id": "mp-24180",
"created_at": "2022-09-04T14:45:00.595585Z",
"structure_string": "Rb4 H24 C8 S8 N4 O16\n1.0\n8.738561 0.000000 0.000000\n0.000000 7.976084 0.000000\n0.000000 3.701358 11.983101\nRb H C S N O\n4 24 8 8 4 16\ndirect\n0.029274 0.574493 0.208933 Rb\n0.529274 0.425507 0.291067 Rb\n0.970726 0.425507 0.791067 Rb\n0.470726 0.574493 0.708933 Rb\n0.205981 0.767869 0.910905 H\n0.705981 0.232131 0.589095 H\n0.794019 0.232131 0.089095 H\n0.294019 0.767869 0.410905 H\n0.206666 0.992122 0.825221 H\n0.706666 0.007878 0.674779 H\n0.793334 0.007878 0.174779 H\n0.293334 0.992122 0.325221 H\n0.151394 0.940808 0.970394 H\n0.651394 0.059192 0.529606 H\n0.848606 0.059192 0.029606 H\n0.348606 0.940808 0.470394 H\n0.898141 0.851748 0.546597 H\n0.398141 0.148252 0.953403 H\n0.101859 0.148252 0.453403 H\n0.601859 0.851748 0.046597 H\n0.595350 0.911146 0.896032 H\n0.095350 0.088854 0.603968 H\n0.404650 0.088854 0.103968 H\n0.904650 0.911146 0.396032 H\n0.476687 0.735387 0.979257 H\n0.976687 0.264613 0.520743 H\n0.523313 0.264613 0.020743 H\n0.023313 0.735387 0.479257 H\n0.913259 0.803599 0.473975 C\n0.849018 0.103737 0.104330 C\n0.650982 0.103737 0.604330 C\n0.150982 0.896263 0.895670 C\n0.586741 0.803599 0.973975 C\n0.086741 0.196401 0.526025 C\n0.413259 0.196401 0.026025 C\n0.349018 0.896263 0.395670 C\n0.732041 0.644896 0.978114 S\n0.232041 0.355104 0.521886 S\n0.267959 0.355104 0.021886 S\n0.767959 0.644896 0.478114 S\n0.541288 0.877584 0.355492 S\n0.041288 0.122416 0.144508 S\n0.458712 0.122416 0.644508 S\n0.958712 0.877584 0.855492 S\n0.104879 0.262302 0.032311 N\n0.395121 0.262302 0.532311 N\n0.895121 0.737698 0.967689 N\n0.604879 0.737698 0.467689 N\n0.228091 0.479130 0.409269 O\n0.385967 0.949862 0.664677 O\n0.114033 0.949862 0.164677 O\n0.614033 0.050138 0.335323 O\n0.698376 0.568215 0.887719 O\n0.198376 0.431785 0.612281 O\n0.301624 0.431785 0.112281 O\n0.801624 0.568215 0.387719 O\n0.728091 0.520870 0.090731 O\n0.885967 0.050138 0.835323 O\n0.271909 0.479130 0.909269 O\n0.771909 0.520870 0.590731 O\n0.040434 0.189066 0.241642 O\n0.959566 0.810934 0.758358 O\n0.459566 0.189066 0.741642 O\n0.540434 0.810934 0.258358 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Rb",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rb-S",
"density": 2.049160645555354,
"density_atomic": 0.0766268747157411,
"volume": 835.216107108865,
"volume_molar": 7.859045253170033,
"formula_full": "Rb4 H24 C8 S8 N4 O16",
"formula_reduced": "RbH6C2S2NO4",
"formula_anonymous": "ABC2D2E4F6",
"energy": -359.24681974,
"energy_per_atom": -5.6132315584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.81081974,
"band_gap": 5.1913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.229000Z",
"spacegroup": 14
},
{
"id": "mp-1202779",
"created_at": "2022-09-04T14:39:48.549256Z",
"structure_string": "Rb2 H24 Au2 C8 S8 O24\n1.0\n9.792668 0.000000 0.000000\n0.000000 9.792668 0.000000\n0.000000 0.000000 9.496489\nRb H Au C S O\n2 24 2 8 8 24\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.581863 0.151247 0.766743 H\n0.081863 0.348753 0.733257 H\n0.418137 0.848753 0.766743 H\n0.918137 0.651247 0.733257 H\n0.848753 0.581863 0.233257 H\n0.651247 0.081863 0.266743 H\n0.151247 0.418137 0.233257 H\n0.348753 0.918137 0.266743 H\n0.578753 0.134606 0.954748 H\n0.078753 0.365394 0.545252 H\n0.421247 0.865394 0.954748 H\n0.921247 0.634606 0.545252 H\n0.865394 0.578753 0.045252 H\n0.634606 0.078753 0.454748 H\n0.134606 0.421247 0.045252 H\n0.365394 0.921247 0.454748 H\n0.659792 0.004032 0.849029 H\n0.159792 0.495968 0.650971 H\n0.340208 0.995968 0.849029 H\n0.840208 0.504032 0.650971 H\n0.995968 0.659792 0.150971 H\n0.504032 0.159792 0.349029 H\n0.004032 0.340208 0.150971 H\n0.495968 0.840208 0.349029 H\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.637327 0.113154 0.858949 C\n0.137327 0.386846 0.641051 C\n0.362673 0.886846 0.858949 C\n0.862673 0.613154 0.641051 C\n0.886846 0.637327 0.141051 C\n0.613154 0.137327 0.358949 C\n0.113154 0.362673 0.141051 C\n0.386846 0.862673 0.358949 C\n0.793625 0.204534 0.867294 S\n0.293625 0.295466 0.632706 S\n0.206375 0.795466 0.867294 S\n0.706375 0.704534 0.632706 S\n0.795466 0.793625 0.132706 S\n0.704534 0.293625 0.367294 S\n0.204534 0.206375 0.132706 S\n0.295466 0.706375 0.367294 S\n0.861713 0.156628 0.008068 O\n0.361713 0.343372 0.491932 O\n0.138287 0.843372 0.008068 O\n0.638287 0.656628 0.491932 O\n0.843372 0.861713 0.991932 O\n0.656628 0.361713 0.508068 O\n0.156628 0.138287 0.991932 O\n0.343372 0.638287 0.508068 O\n0.878023 0.166363 0.748092 O\n0.378023 0.333637 0.751908 O\n0.121977 0.833637 0.748092 O\n0.621977 0.666363 0.751908 O\n0.833637 0.878023 0.251908 O\n0.666363 0.378023 0.248092 O\n0.166363 0.121977 0.251908 O\n0.333637 0.621977 0.248092 O\n0.762203 0.348371 0.886561 O\n0.262203 0.151629 0.613439 O\n0.237797 0.651629 0.886561 O\n0.737797 0.848371 0.613439 O\n0.651629 0.762203 0.113439 O\n0.848371 0.262203 0.386561 O\n0.348371 0.237797 0.113439 O\n0.151629 0.737797 0.386561 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Rb",
"H",
"Au",
"C",
"S",
"O"
],
"chemical_system": "Au-C-H-O-Rb-S",
"density": 2.417202336839707,
"density_atomic": 0.07466959252451846,
"volume": 910.6786002303622,
"volume_molar": 8.065051055451486,
"formula_full": "Rb2 H24 Au2 C8 S8 O24",
"formula_reduced": "RbH12AuC4(SO3)4",
"formula_anonymous": "ABC4D4E12F12",
"energy": -382.23523602,
"energy_per_atom": -5.621106412058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.74723602,
"band_gap": 2.101,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.212000Z",
"spacegroup": 114
},
{
"id": "mp-24761",
"created_at": "2022-09-04T14:47:22.180064Z",
"structure_string": "Rb4 Ga4 B4 P8 H4 O36\n1.0\n8.535716 0.000000 0.000000\n0.000000 9.467945 0.000000\n0.000000 2.222305 9.430322\nRb Ga B P H O\n4 4 4 8 4 36\ndirect\n0.892925 0.308233 0.062742 Rb\n0.392925 0.691767 0.437258 Rb\n0.107075 0.691767 0.937258 Rb\n0.607075 0.308233 0.562742 Rb\n0.843432 0.701898 0.566533 Ga\n0.156568 0.298102 0.433467 Ga\n0.656568 0.701898 0.066533 Ga\n0.343432 0.298102 0.933467 Ga\n0.550936 0.163650 0.196991 B\n0.050936 0.836350 0.303009 B\n0.449064 0.836350 0.803009 B\n0.949064 0.163650 0.696991 B\n0.436309 0.427546 0.207413 P\n0.063691 0.427546 0.707413 P\n0.563691 0.572454 0.792587 P\n0.936309 0.572454 0.292587 P\n0.234842 0.083623 0.220839 P\n0.265158 0.083623 0.720839 P\n0.765158 0.916377 0.779161 P\n0.734842 0.916377 0.279161 P\n0.565612 0.105966 0.001571 H\n0.065612 0.894034 0.498429 H\n0.434388 0.894034 0.998429 H\n0.934388 0.105966 0.501571 H\n0.338006 0.419239 0.076680 O\n0.838006 0.580761 0.423320 O\n0.661994 0.580761 0.923320 O\n0.161994 0.419239 0.576680 O\n0.129948 0.153944 0.314415 O\n0.629948 0.846056 0.185585 O\n0.158633 0.399916 0.846594 O\n0.870052 0.846056 0.685585 O\n0.956744 0.191182 0.538585 O\n0.456744 0.808818 0.961415 O\n0.043256 0.808818 0.461415 O\n0.543256 0.191182 0.038585 O\n0.929997 0.306942 0.729498 O\n0.429997 0.693058 0.770502 O\n0.070003 0.693058 0.270502 O\n0.570003 0.306942 0.229498 O\n0.305501 0.917061 0.750854 O\n0.805501 0.082939 0.749146 O\n0.694499 0.082939 0.249146 O\n0.194499 0.917061 0.250854 O\n0.287052 0.149587 0.562607 O\n0.787052 0.850413 0.937393 O\n0.712948 0.850413 0.437393 O\n0.212948 0.149587 0.062607 O\n0.015384 0.424939 0.303804 O\n0.515384 0.575061 0.196196 O\n0.984616 0.575061 0.696196 O\n0.484616 0.424939 0.803804 O\n0.088492 0.084171 0.765301 O\n0.588492 0.915829 0.734699 O\n0.911508 0.915829 0.234699 O\n0.411508 0.084171 0.265301 O\n0.341367 0.399916 0.346594 O\n0.841367 0.600084 0.153406 O\n0.658633 0.600084 0.653406 O\n0.370052 0.153944 0.814415 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Rb",
"Ga",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ga-H-O-P-Rb",
"density": 3.2504213772463997,
"density_atomic": 0.07872796851012148,
"volume": 762.1179758027954,
"volume_molar": 7.649302876684513,
"formula_full": "Rb4 Ga4 B4 P8 H4 O36",
"formula_reduced": "RbGaBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -430.91652571,
"energy_per_atom": -7.181942095166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.18452571,
"band_gap": 4.662599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.834000Z",
"spacegroup": 14
},
{
"id": "mp-735584",
"created_at": "2022-09-04T14:44:26.825226Z",
"structure_string": "Rb8 Fe4 H8 C20 N24 O8\n1.0\n5.149278 7.026615 0.000000\n-5.149278 7.026615 0.000000\n0.000000 6.537263 17.042742\nRb Fe H C N O\n8 4 8 20 24 8\ndirect\n0.069589 0.855659 0.125373 Rb\n0.144341 0.930411 0.374627 Rb\n0.930411 0.144341 0.874627 Rb\n0.855659 0.069589 0.625373 Rb\n0.417730 0.251980 0.840619 Rb\n0.748020 0.582270 0.659381 Rb\n0.582270 0.748020 0.159381 Rb\n0.251980 0.417730 0.340619 Rb\n0.246937 0.353564 0.071066 Fe\n0.646436 0.753063 0.428934 Fe\n0.753063 0.646436 0.928934 Fe\n0.353564 0.246937 0.571066 Fe\n0.324848 0.924115 0.882942 H\n0.075885 0.675152 0.617058 H\n0.675152 0.075885 0.117058 H\n0.924115 0.324848 0.382942 H\n0.328771 0.922552 0.796909 H\n0.077448 0.671229 0.703091 H\n0.671229 0.077448 0.203091 H\n0.922552 0.328771 0.296909 H\n0.149884 0.244185 0.024170 C\n0.755815 0.850116 0.475830 C\n0.850116 0.755815 0.975830 C\n0.244185 0.149884 0.524170 C\n0.338370 0.437452 0.132029 C\n0.562548 0.661630 0.367971 C\n0.661630 0.562548 0.867971 C\n0.437452 0.338370 0.632029 C\n0.255419 0.151938 0.151763 C\n0.848062 0.744581 0.348237 C\n0.744581 0.848062 0.848237 C\n0.151938 0.255419 0.651763 C\n0.032366 0.436683 0.133512 C\n0.563317 0.967634 0.366488 C\n0.967634 0.563317 0.866488 C\n0.436683 0.032366 0.633512 C\n0.465611 0.239901 0.024971 C\n0.760099 0.534389 0.475029 C\n0.534389 0.760099 0.975029 C\n0.239901 0.465611 0.524971 C\n0.245871 0.516085 0.995851 N\n0.483915 0.754129 0.504149 N\n0.754129 0.483915 0.004149 N\n0.516085 0.245871 0.495851 N\n0.091945 0.181154 0.993684 N\n0.818846 0.908055 0.506316 N\n0.908055 0.818846 0.006316 N\n0.181154 0.091945 0.493684 N\n0.386907 0.499261 0.167089 N\n0.500739 0.613093 0.332911 N\n0.613093 0.500739 0.832911 N\n0.499261 0.386907 0.667089 N\n0.262446 0.025326 0.197673 N\n0.974674 0.737554 0.302327 N\n0.737554 0.974674 0.802327 N\n0.025326 0.262446 0.697673 N\n0.904010 0.492475 0.171274 N\n0.507525 0.095990 0.328726 N\n0.095990 0.507525 0.828726 N\n0.492475 0.904010 0.671274 N\n0.599004 0.175396 0.994924 N\n0.824604 0.400996 0.505076 N\n0.400996 0.824604 0.005076 N\n0.175396 0.599004 0.494924 N\n0.250288 0.620884 0.940619 O\n0.379116 0.749712 0.559381 O\n0.749712 0.379116 0.059381 O\n0.620884 0.250288 0.440619 O\n0.278673 0.987384 0.837248 O\n0.012616 0.721327 0.662752 O\n0.721327 0.012616 0.162752 O\n0.987384 0.278673 0.337248 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Rb",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Rb",
"density": 2.1806355228095042,
"density_atomic": 0.05838086609439395,
"volume": 1233.28077873298,
"volume_molar": 10.31526450851725,
"formula_full": "Rb8 Fe4 H8 C20 N24 O8",
"formula_reduced": "Rb2FeH2C5(N3O)2",
"formula_anonymous": "AB2C2D2E5F6",
"energy": -508.91607322,
"energy_per_atom": -7.068278794722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.73207322,
"band_gap": 2.3701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.382000Z",
"spacegroup": 15
},
{
"id": "mp-1202454",
"created_at": "2022-09-04T14:42:39.890649Z",
"structure_string": "Rb4 Fe8 Cu1 H6 Se16 O50\n1.0\n7.897437 0.000000 0.000000\n0.602691 10.532687 0.000000\n0.060829 3.418170 15.673606\nRb Fe Cu H Se O\n4 8 1 6 16 50\ndirect\n0.517263 0.698185 0.263873 Rb\n0.482737 0.301815 0.736127 Rb\n0.897108 0.694711 0.825276 Rb\n0.102892 0.305289 0.174724 Rb\n0.593198 0.261851 0.306319 Fe\n0.406802 0.738149 0.693681 Fe\n0.753046 0.643545 0.522719 Fe\n0.246954 0.356455 0.477281 Fe\n0.549524 0.749601 0.996999 Fe\n0.450476 0.250399 0.003001 Fe\n0.975340 0.095927 0.770792 Fe\n0.024660 0.904073 0.229208 Fe\n0.500000 0.000000 0.500000 Cu\n0.208692 0.612327 0.094928 H\n0.791308 0.387673 0.905072 H\n0.005210 0.719694 0.612292 H\n0.994790 0.280306 0.387708 H\n0.851221 0.831755 0.600772 H\n0.148779 0.168245 0.399228 H\n0.555631 0.461329 0.118562 Se\n0.444369 0.538671 0.881438 Se\n0.805120 0.937027 0.400803 Se\n0.194880 0.062973 0.599197 Se\n0.689753 0.033883 0.933718 Se\n0.310247 0.966117 0.066282 Se\n0.971699 0.377861 0.634720 Se\n0.028301 0.622139 0.365280 Se\n0.670623 0.372063 0.457710 Se\n0.329377 0.627937 0.542290 Se\n0.716952 0.106203 0.153865 Se\n0.283048 0.893797 0.846135 Se\n0.659672 0.984526 0.681335 Se\n0.340328 0.015474 0.318665 Se\n0.961410 0.748766 0.079959 Se\n0.038590 0.251234 0.920041 Se\n0.515056 0.428500 0.228002 O\n0.484944 0.571500 0.771998 O\n0.452940 0.615614 0.094652 O\n0.547060 0.384386 0.905348 O\n0.402857 0.378233 0.079295 O\n0.597143 0.621767 0.920705 O\n0.672728 0.816351 0.447809 O\n0.327272 0.183649 0.552191 O\n0.650420 0.066372 0.396321 O\n0.349580 0.933628 0.603679 O\n0.804230 0.914800 0.297673 O\n0.195770 0.085200 0.702327 O\n0.491453 0.117146 0.928226 O\n0.508547 0.882854 0.071774 O\n0.643290 0.890740 0.904801 O\n0.356710 0.109260 0.095199 O\n0.767649 0.120749 0.838474 O\n0.232351 0.879251 0.161526 O\n0.868847 0.239873 0.678189 O\n0.131153 0.760127 0.321811 O\n0.021337 0.347762 0.534173 O\n0.978663 0.652238 0.465827 O\n0.794255 0.481587 0.610298 O\n0.205745 0.518413 0.389702 O\n0.658002 0.540820 0.437696 O\n0.341998 0.459180 0.562304 O\n0.781249 0.335973 0.370275 O\n0.218751 0.664027 0.629725 O\n0.477875 0.336506 0.414193 O\n0.522125 0.663494 0.585807 O\n0.749242 0.218272 0.219072 O\n0.250758 0.781728 0.780928 O\n0.687657 0.211749 0.055320 O\n0.312343 0.788251 0.944680 O\n0.925046 0.055130 0.139610 O\n0.074954 0.944870 0.860390 O\n0.696871 0.991042 0.573570 O\n0.303129 0.008958 0.426430 O\n0.868700 0.964602 0.713837 O\n0.131300 0.035398 0.286163 O\n0.606613 0.824361 0.718874 O\n0.393387 0.175639 0.281126 O\n0.787961 0.686093 0.045916 O\n0.212039 0.313907 0.954084 O\n0.900324 0.769611 0.179086 O\n0.099676 0.230389 0.820914 O\n0.086723 0.595765 0.107046 O\n0.913277 0.404235 0.892954 O\n0.879030 0.737886 0.608332 O\n0.120970 0.262114 0.391668 O\n",
"nsites": 85,
"nelements": 6,
"elements": [
"Rb",
"Fe",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-Fe-H-O-Rb-Se",
"density": 3.72107879419642,
"density_atomic": 0.06519655555269005,
"volume": 1303.7498573265173,
"volume_molar": 9.236900184294358,
"formula_full": "Rb4 Fe8 Cu1 H6 Se16 O50",
"formula_reduced": "Rb4Fe8CuH6(Se8O25)2",
"formula_anonymous": "AB4C6D8E16F50",
"energy": -523.25547454,
"energy_per_atom": -6.1559467592941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.85747454,
"band_gap": 1.0194,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.224308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.837000Z",
"spacegroup": 2
},
{
"id": "mp-24648",
"created_at": "2022-09-04T14:41:22.376979Z",
"structure_string": "Rb4 Fe4 B4 P8 H4 O36\n1.0\n8.498063 0.000000 0.000000\n0.000000 9.522388 0.000000\n0.000000 2.042104 9.622499\nRb Fe B P H O\n4 4 4 8 4 36\ndirect\n0.899517 0.805215 0.064499 Rb\n0.399517 0.194785 0.435501 Rb\n0.100483 0.194785 0.935501 Rb\n0.600483 0.805215 0.564499 Rb\n0.342760 0.793820 0.930914 Fe\n0.842760 0.206180 0.569086 Fe\n0.657240 0.206180 0.069086 Fe\n0.157240 0.793820 0.430914 Fe\n0.942502 0.663599 0.693772 B\n0.442502 0.336401 0.806228 B\n0.057498 0.336401 0.306228 B\n0.557498 0.663599 0.193772 B\n0.259203 0.579270 0.716673 P\n0.759203 0.420730 0.783327 P\n0.740797 0.420730 0.283327 P\n0.240797 0.579270 0.216673 P\n0.062147 0.923801 0.707165 P\n0.562147 0.076199 0.792835 P\n0.937853 0.076199 0.292835 P\n0.437853 0.923801 0.207165 P\n0.921292 0.599214 0.505877 H\n0.421292 0.400786 0.994123 H\n0.078708 0.400786 0.494123 H\n0.578708 0.599214 0.005877 H\n0.202723 0.413754 0.252925 O\n0.702723 0.586246 0.247075 O\n0.797277 0.586246 0.747075 O\n0.297277 0.413754 0.752925 O\n0.082476 0.585836 0.761346 O\n0.582476 0.414164 0.738654 O\n0.917524 0.414164 0.238654 O\n0.720150 0.365101 0.439655 O\n0.279850 0.634899 0.560345 O\n0.779850 0.365101 0.939655 O\n0.366894 0.656151 0.802960 O\n0.220150 0.634899 0.060345 O\n0.011551 0.927097 0.308024 O\n0.511551 0.072903 0.191976 O\n0.988449 0.072903 0.691976 O\n0.488449 0.927097 0.808024 O\n0.335820 0.908745 0.081913 O\n0.835820 0.091255 0.418087 O\n0.664180 0.091255 0.918087 O\n0.164180 0.908745 0.581913 O\n0.345855 0.894710 0.346289 O\n0.845855 0.105290 0.153711 O\n0.654145 0.105290 0.653711 O\n0.154145 0.894710 0.846289 O\n0.575102 0.807911 0.225586 O\n0.075102 0.192089 0.274414 O\n0.424898 0.192089 0.774414 O\n0.924898 0.807911 0.725586 O\n0.551751 0.685530 0.039428 O\n0.051751 0.314470 0.460572 O\n0.448249 0.314470 0.960572 O\n0.948249 0.685530 0.539428 O\n0.133106 0.656151 0.302960 O\n0.633106 0.343849 0.197040 O\n0.866894 0.343849 0.697040 O\n0.417524 0.585836 0.261346 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Rb",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-O-P-Rb",
"density": 3.0629449380295,
"density_atomic": 0.07705442004817216,
"volume": 778.6704508643342,
"volume_molar": 7.81543843459614,
"formula_full": "Rb4 Fe4 B4 P8 H4 O36",
"formula_reduced": "RbFeBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -447.62133676,
"energy_per_atom": -7.460355612666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.86533676,
"band_gap": 2.3976,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0034682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.130000Z",
"spacegroup": 14
}
]
}