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=nelements&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12164",
"results": [
{
"id": "mp-977569",
"created_at": "2022-09-04T14:42:10.742011Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n2.566393 9.320962 0.000000\n-2.566393 9.320962 0.000000\n0.000000 2.180076 6.059433\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.305926 0.690140 0.739886 Na\n0.309860 0.694074 0.260114 Na\n0.789325 0.124263 0.540662 H\n0.701028 0.210982 0.050918 H\n0.641694 0.025746 0.901114 H\n0.082121 0.556953 0.450890 H\n0.636857 0.891082 0.343578 H\n0.967188 0.543649 0.107029 H\n0.456351 0.032812 0.892971 H\n0.108918 0.363143 0.656422 H\n0.443047 0.917879 0.549110 H\n0.974254 0.358306 0.098886 H\n0.789018 0.298972 0.949082 H\n0.875737 0.210675 0.459338 H\n0.365173 0.310222 0.666729 C\n0.689778 0.634827 0.333271 C\n0.493125 0.111380 0.835895 N\n0.162025 0.425841 0.591797 N\n0.574159 0.837975 0.408203 N\n0.888620 0.506875 0.164105 N\n0.960797 0.803116 0.113220 Cl\n0.196884 0.039203 0.886780 Cl\n0.624680 0.375320 0.000000 O\n0.957594 0.042406 0.500000 O\n0.431501 0.388557 0.582239 O\n0.611443 0.568499 0.417761 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.5638972102080384,
"density_atomic": 0.08968658032731569,
"volume": 289.89844305705145,
"volume_molar": 6.71465088536311,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -145.99299030999998,
"energy_per_atom": -5.615115011923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.57299031,
"band_gap": 5.0096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.016000Z",
"spacegroup": 5
},
{
"id": "mp-1202565",
"created_at": "2022-09-04T14:42:04.627841Z",
"structure_string": "Ga4 P8 H60 C20 N8 O32\n1.0\n9.132828 0.000000 0.000000\n0.000000 9.214040 0.000000\n0.000000 0.000000 15.501838\nGa P H C N O\n4 8 60 20 8 32\ndirect\n0.500000 0.254239 0.000000 Ga\n0.000000 0.245761 0.500000 Ga\n0.500000 0.745761 0.000000 Ga\n0.000000 0.754239 0.500000 Ga\n0.654219 0.000000 0.089632 P\n0.345781 0.000000 0.910368 P\n0.845781 0.500000 0.589632 P\n0.154219 0.500000 0.410368 P\n0.659309 0.500000 0.893209 P\n0.340691 0.500000 0.106791 P\n0.840691 0.000000 0.393209 P\n0.159309 0.000000 0.606791 P\n0.795586 0.000000 0.205426 H\n0.204414 0.000000 0.794574 H\n0.704414 0.500000 0.705426 H\n0.295586 0.500000 0.294574 H\n0.337995 0.403280 0.627337 H\n0.662005 0.403280 0.372663 H\n0.162005 0.096720 0.127337 H\n0.837995 0.096720 0.872663 H\n0.662005 0.596720 0.372663 H\n0.337995 0.596720 0.627337 H\n0.837995 0.903280 0.872663 H\n0.162005 0.903280 0.127337 H\n0.118896 0.500000 0.689670 H\n0.881104 0.500000 0.310330 H\n0.381104 0.000000 0.189670 H\n0.618896 0.000000 0.810330 H\n0.214654 0.271376 0.741269 H\n0.785346 0.271376 0.258731 H\n0.285346 0.228624 0.241269 H\n0.714654 0.228624 0.758731 H\n0.785346 0.728624 0.258731 H\n0.214654 0.728624 0.741269 H\n0.714654 0.771376 0.758731 H\n0.285346 0.771376 0.241269 H\n0.314858 0.367647 0.823333 H\n0.685142 0.367647 0.176667 H\n0.185142 0.132353 0.323333 H\n0.814858 0.132353 0.676667 H\n0.685142 0.632353 0.176667 H\n0.314858 0.632353 0.823333 H\n0.814858 0.867647 0.676667 H\n0.185142 0.867647 0.323333 H\n0.979774 0.361428 0.796509 H\n0.020226 0.361428 0.203491 H\n0.520226 0.138572 0.296509 H\n0.479774 0.138572 0.703491 H\n0.020226 0.638572 0.203491 H\n0.979774 0.638572 0.796509 H\n0.479774 0.861428 0.703491 H\n0.520226 0.861428 0.296509 H\n0.080068 0.271893 0.881471 H\n0.919932 0.271893 0.118529 H\n0.419932 0.228107 0.381471 H\n0.580068 0.228107 0.618529 H\n0.919932 0.728107 0.118529 H\n0.080068 0.728107 0.881471 H\n0.580068 0.771893 0.618529 H\n0.419932 0.771893 0.381471 H\n0.138021 0.500000 0.943183 H\n0.861979 0.500000 0.056817 H\n0.361979 0.000000 0.443183 H\n0.638021 0.000000 0.556817 H\n0.953663 0.500000 0.917751 H\n0.046337 0.500000 0.082249 H\n0.546337 0.000000 0.417751 H\n0.453663 0.000000 0.582249 H\n0.446673 0.500000 0.705449 H\n0.553327 0.500000 0.294551 H\n0.053327 0.000000 0.205449 H\n0.946673 0.000000 0.794551 H\n0.215136 0.367176 0.783481 C\n0.784864 0.367176 0.216519 C\n0.284864 0.132824 0.283481 C\n0.715136 0.132824 0.716519 C\n0.784864 0.632824 0.216519 C\n0.215136 0.632824 0.783481 C\n0.715136 0.867176 0.716519 C\n0.284864 0.867176 0.283481 C\n0.077085 0.365719 0.838007 C\n0.922915 0.365719 0.161993 C\n0.422915 0.134281 0.338007 C\n0.577085 0.134281 0.661993 C\n0.922915 0.634281 0.161993 C\n0.077085 0.634281 0.838007 C\n0.577085 0.865719 0.661993 C\n0.422915 0.865719 0.338007 C\n0.345025 0.500000 0.668198 C\n0.654975 0.500000 0.331802 C\n0.154975 0.000000 0.168198 C\n0.845025 0.000000 0.831802 C\n0.218443 0.500000 0.728021 N\n0.781557 0.500000 0.271979 N\n0.281557 0.000000 0.228021 N\n0.718443 0.000000 0.771979 N\n0.062296 0.500000 0.891136 N\n0.937704 0.500000 0.108864 N\n0.437704 0.000000 0.391136 N\n0.562296 0.000000 0.608864 N\n0.527531 0.000000 0.151922 O\n0.472469 0.000000 0.848078 O\n0.972469 0.500000 0.651922 O\n0.027531 0.500000 0.348078 O\n0.805760 0.000000 0.138544 O\n0.194240 0.000000 0.861456 O\n0.694240 0.500000 0.638544 O\n0.305760 0.500000 0.361456 O\n0.658349 0.137904 0.030638 O\n0.341651 0.137904 0.969362 O\n0.841651 0.362096 0.530638 O\n0.158349 0.362096 0.469362 O\n0.341651 0.862096 0.969362 O\n0.658349 0.862096 0.030638 O\n0.158349 0.637904 0.469362 O\n0.841651 0.637904 0.530638 O\n0.785882 0.500000 0.959079 O\n0.214118 0.500000 0.040921 O\n0.714118 0.000000 0.459079 O\n0.285882 0.000000 0.540921 O\n0.714271 0.500000 0.800885 O\n0.285729 0.500000 0.199115 O\n0.785729 0.000000 0.300885 O\n0.214271 0.000000 0.699115 O\n0.557057 0.362669 0.906019 O\n0.442943 0.362669 0.093981 O\n0.942943 0.137331 0.406019 O\n0.057057 0.137331 0.593981 O\n0.442943 0.637331 0.093981 O\n0.557057 0.637331 0.906019 O\n0.057057 0.862669 0.593981 O\n0.942943 0.862669 0.406019 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 1.8475649460180346,
"density_atomic": 0.10118948027273111,
"volume": 1304.4834269750845,
"volume_molar": 5.951350618432681,
"formula_full": "Ga4 P8 H60 C20 N8 O32",
"formula_reduced": "GaP2H15C5(NO4)2",
"formula_anonymous": "AB2C2D5E8F15",
"energy": -806.80793504,
"energy_per_atom": -6.112181326060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -781.93593504,
"band_gap": 4.5474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1221176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.181000Z",
"spacegroup": 58
},
{
"id": "mp-1198199",
"created_at": "2022-09-04T14:42:13.382742Z",
"structure_string": "Na4 V4 Ni2 H8 O12 F12\n1.0\n8.330764 0.000000 0.000000\n0.000000 5.330516 0.000000\n-0.228968 0.000000 10.635415\nNa V Ni H O F\n4 4 2 8 12 12\ndirect\n0.462370 0.950626 0.835862 Na\n0.537630 0.450626 0.664138 Na\n0.537630 0.049374 0.164138 Na\n0.462370 0.549374 0.335862 Na\n0.711050 0.528928 0.008242 V\n0.288950 0.028928 0.491758 V\n0.288950 0.471072 0.991758 V\n0.711050 0.971072 0.508242 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.841185 0.938020 0.786304 H\n0.158815 0.438020 0.713696 H\n0.158815 0.061980 0.213696 H\n0.841185 0.561980 0.286304 H\n0.004711 0.068210 0.761643 H\n0.995289 0.568210 0.738357 H\n0.995289 0.931790 0.238357 H\n0.004711 0.431790 0.261643 H\n0.956302 0.928352 0.808415 O\n0.043698 0.428352 0.691585 O\n0.043698 0.071648 0.191585 O\n0.956302 0.571648 0.308415 O\n0.854203 0.317283 0.986924 O\n0.145797 0.817283 0.513076 O\n0.145797 0.682717 0.013076 O\n0.854203 0.182717 0.486924 O\n0.804353 0.800099 0.046085 O\n0.195647 0.300099 0.453915 O\n0.195647 0.199901 0.953915 O\n0.804353 0.699901 0.546085 O\n0.520585 0.274483 0.970221 F\n0.479415 0.774483 0.529779 F\n0.479415 0.725517 0.029779 F\n0.520585 0.225517 0.470221 F\n0.669433 0.620070 0.837906 F\n0.330567 0.120070 0.662094 F\n0.330567 0.379930 0.162094 F\n0.669433 0.879930 0.337906 F\n0.666519 0.436985 0.179165 F\n0.333481 0.936985 0.320835 F\n0.333481 0.563015 0.820835 F\n0.666519 0.063015 0.679165 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Na",
"V",
"Ni",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-Ni-O-V",
"density": 2.9574235365867185,
"density_atomic": 0.08892845896388454,
"volume": 472.28975391395187,
"volume_molar": 6.771893756132331,
"formula_full": "Na4 V4 Ni2 H8 O12 F12",
"formula_reduced": "Na2V2NiH4(OF)6",
"formula_anonymous": "AB2C2D4E6F6",
"energy": -256.2547704,
"energy_per_atom": -6.1013040571428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.5847704,
"band_gap": 2.7461,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0963715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.989000Z",
"spacegroup": 14
},
{
"id": "mp-766016",
"created_at": "2022-09-04T14:42:04.750597Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.879506 0.000000 0.000000\n3.413206 6.482563 0.000000\n0.281350 0.271433 7.929864\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.248938 0.819263 0.320431 Li\n0.751062 0.180737 0.679569 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.275105 0.244389 0.839622 P\n0.778197 0.241205 0.338006 P\n0.221803 0.758795 0.661994 P\n0.724895 0.755611 0.160378 P\n0.413052 0.602525 0.765100 O\n0.293068 0.911389 0.563086 O\n0.203727 0.086433 0.929796 O\n0.337806 0.338790 0.981030 O\n0.080481 0.396346 0.734837 O\n0.836154 0.334189 0.486573 O\n0.014634 0.895987 0.768349 O\n0.481375 0.118603 0.724355 O\n0.518625 0.881397 0.275645 O\n0.985366 0.104013 0.231651 O\n0.163846 0.665811 0.513427 O\n0.919519 0.603654 0.265163 O\n0.662194 0.661210 0.018970 O\n0.796273 0.913567 0.070204 O\n0.706932 0.088611 0.436914 O\n0.586948 0.397475 0.234900 O\n0.765678 0.262918 0.905823 F\n0.731126 0.738596 0.584198 F\n0.268874 0.261404 0.415802 F\n0.234322 0.737082 0.094177 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.172431900211978,
"density_atomic": 0.08483040018561876,
"volume": 353.6468050882292,
"volume_molar": 7.099036131885335,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.45089821,
"energy_per_atom": -7.715029940333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.21289821,
"band_gap": 1.2648,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.889000Z",
"spacegroup": 2
},
{
"id": "mp-505716",
"created_at": "2022-09-04T14:42:08.292091Z",
"structure_string": "Pu2 H36 C6 S6 O36 F18\n1.0\n7.035502 -12.185847 0.000000\n7.035502 12.185847 0.000000\n0.000000 0.000000 7.385382\nPu H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.097991 0.455195 0.642487 H\n0.642796 0.097991 0.142487 H\n0.455195 0.357204 0.142487 H\n0.544805 0.642796 0.642487 H\n0.357204 0.902009 0.642487 H\n0.902009 0.544805 0.142487 H\n0.902009 0.544805 0.357513 H\n0.357204 0.902009 0.857513 H\n0.544805 0.642796 0.857513 H\n0.455195 0.357204 0.357513 H\n0.642796 0.097991 0.357513 H\n0.097991 0.455195 0.857513 H\n0.275577 0.506463 0.421335 H\n0.769114 0.275577 0.921335 H\n0.506463 0.230886 0.921335 H\n0.493537 0.769114 0.421335 H\n0.230886 0.724423 0.421335 H\n0.724423 0.493537 0.921335 H\n0.724423 0.493537 0.578665 H\n0.230886 0.724423 0.078665 H\n0.493537 0.769114 0.078665 H\n0.506463 0.230886 0.578665 H\n0.769114 0.275577 0.578665 H\n0.275577 0.506463 0.078665 H\n0.362927 0.492864 0.535076 H\n0.870063 0.362927 0.035076 H\n0.492864 0.129937 0.035076 H\n0.507136 0.870063 0.535076 H\n0.129937 0.637073 0.535076 H\n0.637073 0.507136 0.035076 H\n0.637073 0.507136 0.464924 H\n0.129937 0.637073 0.964924 H\n0.507136 0.870063 0.964924 H\n0.492864 0.129937 0.464924 H\n0.870063 0.362927 0.464924 H\n0.362927 0.492864 0.964924 H\n0.005877 0.229127 0.250000 C\n0.776750 0.005877 0.750000 C\n0.229127 0.223250 0.750000 C\n0.770873 0.776750 0.250000 C\n0.223250 0.994123 0.250000 C\n0.994123 0.770873 0.750000 C\n0.058459 0.380363 0.250000 S\n0.678096 0.058459 0.750000 S\n0.380363 0.321904 0.750000 S\n0.619637 0.678096 0.250000 S\n0.321904 0.941541 0.250000 S\n0.941541 0.619637 0.750000 S\n0.142642 0.491325 0.750000 O\n0.651317 0.142642 0.250000 O\n0.491325 0.348683 0.250000 O\n0.508675 0.651317 0.750000 O\n0.348683 0.857358 0.750000 O\n0.857358 0.508675 0.250000 O\n0.336892 0.544510 0.507372 O\n0.792382 0.336892 0.007372 O\n0.544510 0.207618 0.007372 O\n0.455490 0.792382 0.507372 O\n0.207618 0.663108 0.507372 O\n0.663108 0.455490 0.007372 O\n0.663108 0.455490 0.492628 O\n0.207618 0.663108 0.992628 O\n0.455490 0.792382 0.992628 O\n0.544510 0.207618 0.492628 O\n0.792382 0.336892 0.492628 O\n0.336892 0.544510 0.992628 O\n0.014651 0.399374 0.417503 O\n0.615276 0.014651 0.917503 O\n0.399374 0.384724 0.917503 O\n0.600626 0.615276 0.417503 O\n0.384724 0.985349 0.417503 O\n0.985349 0.600626 0.917503 O\n0.985349 0.600626 0.582497 O\n0.384724 0.985349 0.082497 O\n0.600626 0.615276 0.082497 O\n0.399374 0.384724 0.582497 O\n0.615276 0.014651 0.582497 O\n0.014651 0.399374 0.082497 O\n0.178146 0.429190 0.250000 O\n0.748956 0.178146 0.750000 O\n0.429190 0.251044 0.750000 O\n0.570810 0.748956 0.250000 O\n0.251044 0.821854 0.250000 O\n0.821854 0.570810 0.750000 O\n0.041315 0.200271 0.398750 F\n0.841044 0.041315 0.898750 F\n0.200271 0.158956 0.898750 F\n0.799729 0.841044 0.398750 F\n0.158956 0.958685 0.398750 F\n0.958685 0.799729 0.898750 F\n0.958685 0.799729 0.601250 F\n0.158956 0.958685 0.101250 F\n0.799729 0.841044 0.101250 F\n0.200271 0.158956 0.601250 F\n0.841044 0.041315 0.601250 F\n0.041315 0.200271 0.101250 F\n0.894765 0.174625 0.250000 F\n0.720140 0.894765 0.750000 F\n0.174625 0.279860 0.750000 F\n0.825375 0.720140 0.250000 F\n0.279860 0.105235 0.250000 F\n0.105235 0.825375 0.750000 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Pu",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-Pu-S",
"density": 2.2379474950928433,
"density_atomic": 0.0821257915053333,
"volume": 1266.3500478195838,
"volume_molar": 7.3328252301944845,
"formula_full": "Pu2 H36 C6 S6 O36 F18",
"formula_reduced": "PuH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -612.60710191,
"energy_per_atom": -5.890452902980769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.55910191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.982125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.228000Z",
"spacegroup": 176
},
{
"id": "mp-773906",
"created_at": "2022-09-04T14:42:08.168685Z",
"structure_string": "K4 Na4 Zr4 Si12 H16 O44\n1.0\n6.812709 0.000000 0.000000\n0.000000 11.946177 0.000000\n0.000000 0.000000 13.132721\nK Na Zr Si H O\n4 4 4 12 16 44\ndirect\n0.912086 0.250763 0.350503 K\n0.587914 0.250763 0.850503 K\n0.412086 0.750763 0.149497 K\n0.087914 0.750763 0.649497 K\n0.828755 0.497938 0.108571 Na\n0.671245 0.497938 0.608571 Na\n0.328755 0.997938 0.391429 Na\n0.171245 0.997938 0.891429 Na\n0.147793 0.249193 0.052656 Zr\n0.352207 0.249193 0.552656 Zr\n0.647793 0.749193 0.447344 Zr\n0.852207 0.749193 0.947344 Zr\n0.646131 0.212779 0.110235 Si\n0.853869 0.212779 0.610235 Si\n0.112355 0.281780 0.786844 Si\n0.387645 0.281780 0.286844 Si\n0.389051 0.497930 0.414793 Si\n0.110949 0.497930 0.914793 Si\n0.146131 0.712779 0.389765 Si\n0.353869 0.712779 0.889765 Si\n0.887645 0.781780 0.213156 Si\n0.612355 0.781780 0.713156 Si\n0.889051 0.997930 0.085207 Si\n0.610949 0.997930 0.585207 Si\n0.266029 0.012768 0.166137 H\n0.233971 0.012768 0.666137 H\n0.492223 0.011199 0.179805 H\n0.007777 0.011199 0.679805 H\n0.450166 0.484704 0.191871 H\n0.049834 0.484704 0.691871 H\n0.378880 0.485980 0.079207 H\n0.121120 0.485980 0.579207 H\n0.766029 0.512768 0.333863 H\n0.733971 0.512768 0.833863 H\n0.992223 0.511199 0.320195 H\n0.507777 0.511199 0.820195 H\n0.950166 0.984704 0.308129 H\n0.549834 0.984704 0.808129 H\n0.621120 0.985980 0.920793 H\n0.878880 0.985980 0.420793 H\n0.980168 0.017846 0.375300 O\n0.519832 0.017846 0.875300 O\n0.083886 0.075305 0.071238 O\n0.416114 0.075305 0.571238 O\n0.695291 0.075972 0.112116 O\n0.804709 0.075972 0.612116 O\n0.363678 0.214863 0.393332 O\n0.136322 0.214863 0.893332 O\n0.453607 0.233233 0.040761 O\n0.046393 0.233233 0.540761 O\n0.593523 0.243786 0.229997 O\n0.906477 0.243786 0.729997 O\n0.203627 0.269373 0.209189 O\n0.296373 0.269373 0.709189 O\n0.840692 0.279525 0.073646 O\n0.659308 0.279525 0.573646 O\n0.419085 0.417447 0.313437 O\n0.080915 0.417447 0.813437 O\n0.156735 0.422585 0.015193 O\n0.343265 0.422585 0.515193 O\n0.870477 0.480034 0.290840 O\n0.629523 0.480034 0.790840 O\n0.480168 0.517846 0.124700 O\n0.019832 0.517846 0.624700 O\n0.583886 0.575305 0.428762 O\n0.916114 0.575305 0.928762 O\n0.195291 0.575972 0.387884 O\n0.304709 0.575972 0.887884 O\n0.863678 0.714863 0.106668 O\n0.636322 0.714863 0.606668 O\n0.546393 0.733233 0.959239 O\n0.953607 0.733233 0.459239 O\n0.093523 0.743786 0.270003 O\n0.406477 0.743786 0.770003 O\n0.703627 0.769373 0.290811 O\n0.796373 0.769373 0.790811 O\n0.340692 0.779525 0.426354 O\n0.159308 0.779525 0.926354 O\n0.919085 0.917447 0.186563 O\n0.580915 0.917447 0.686563 O\n0.843265 0.922585 0.984807 O\n0.656735 0.922585 0.484807 O\n0.370477 0.980034 0.209160 O\n0.129523 0.980034 0.709160 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"K",
"Na",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "H-K-Na-O-Si-Zr",
"density": 2.5951326129668453,
"density_atomic": 0.07859153735102475,
"volume": 1068.8173667454632,
"volume_molar": 7.662581701516337,
"formula_full": "K4 Na4 Zr4 Si12 H16 O44",
"formula_reduced": "KNaZrSi3H4O11",
"formula_anonymous": "ABCD3E4F11",
"energy": -604.2958149499999,
"energy_per_atom": -7.193997797023808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.06781495,
"band_gap": 4.920400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.553000Z",
"spacegroup": 33
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
"volume": 2180.9335785659673,
"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
"energy_per_atom": -6.013015498080809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-1236003",
"created_at": "2022-09-04T14:42:05.082091Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n4.126545 0.000000 0.000000\n0.000000 4.084258 0.000000\n0.000000 0.000000 14.988879\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.443238 Li\n0.500000 0.500000 0.145100 Bi\n0.000000 0.000000 0.296536 Bi\n0.000000 0.000000 0.672643 Bi\n0.500000 0.500000 0.830910 Pb\n0.000000 0.000000 0.011661 W\n0.500000 0.500000 0.504349 Cl\n0.000000 0.000000 0.144297 O\n0.500000 0.000000 0.029341 O\n0.000000 0.500000 0.028092 O\n0.000000 0.000000 0.888247 O\n0.500000 0.000000 0.732340 O\n0.000000 0.500000 0.734315 O\n0.500000 0.000000 0.251471 O\n0.000000 0.500000 0.246406 O\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"Bi",
"Pb",
"W",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Li-O-Pb-W",
"density": 7.811456448082162,
"density_atomic": 0.05937756059123109,
"volume": 252.62068449162948,
"volume_molar": 10.142115472640945,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "LiBi3PbWClO8",
"formula_anonymous": "ABCDE3F8",
"energy": -96.29056668,
"energy_per_atom": -6.419371111999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.74256668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.608000Z",
"spacegroup": 25
},
{
"id": "mp-759967",
"created_at": "2022-09-04T14:42:08.413848Z",
"structure_string": "K2 Li2 Mn2 P6 H2 O20\n1.0\n7.367615 0.000000 0.000000\n2.210946 7.107101 0.000000\n2.825923 2.463057 8.804843\nK Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.426028 0.549290 0.193367 K\n0.586218 0.437246 0.789769 K\n0.354804 0.767003 0.483643 Li\n0.998412 0.122984 0.510964 Li\n0.006020 0.491515 0.003602 Mn\n0.503509 0.035854 0.504695 Mn\n0.248572 0.103373 0.221818 P\n0.167795 0.304639 0.691197 P\n0.164718 0.880908 0.799788 P\n0.839768 0.119666 0.198210 P\n0.812237 0.700164 0.306617 P\n0.751784 0.883923 0.788431 P\n0.985583 0.517198 0.481633 H\n0.526204 0.992071 0.981335 H\n0.014847 0.083039 0.279142 O\n0.996443 0.628381 0.380946 O\n0.245427 0.314453 0.129526 O\n0.177128 0.082270 0.814768 O\n0.274001 0.052927 0.387449 O\n0.158228 0.436193 0.785434 O\n0.357420 0.293055 0.569729 O\n0.150526 0.730098 0.949568 O\n0.372464 0.948835 0.141220 O\n0.655613 0.187989 0.305888 O\n0.329384 0.824184 0.671224 O\n0.616997 0.037571 0.877682 O\n0.871362 0.253780 0.041102 O\n0.626450 0.736549 0.426688 O\n0.813304 0.573705 0.211892 O\n0.716206 0.939561 0.630327 O\n0.848567 0.907279 0.186814 O\n0.757978 0.677533 0.886039 O\n0.989406 0.340904 0.622889 O\n0.967824 0.938266 0.737216 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"K",
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Li-Mn-O-P",
"density": 2.5564939192367913,
"density_atomic": 0.07374590165531826,
"volume": 461.04256964560494,
"volume_molar": 8.166068384582166,
"formula_full": "K2 Li2 Mn2 P6 H2 O20",
"formula_reduced": "KLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -247.69629973,
"energy_per_atom": -7.28518528617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.62029973,
"band_gap": 3.4165,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.567000Z",
"spacegroup": 1
},
{
"id": "mp-1197411",
"created_at": "2022-09-04T14:41:57.968452Z",
"structure_string": "Co1 H20 Pt1 C4 N4 O12\n1.0\n-3.579587 3.731638 7.581682\n3.579587 -3.731638 7.581682\n3.579587 3.731638 -7.581682\nCo H Pt C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.204003 0.795460 0.167352 H\n0.628108 0.036651 0.832648 H\n0.795997 0.963349 0.591457 H\n0.371892 0.204540 0.408543 H\n0.188565 0.014502 0.390770 H\n0.623732 0.797795 0.609230 H\n0.811435 0.202205 0.825937 H\n0.376268 0.985498 0.174063 H\n0.992739 0.818891 0.121034 H\n0.697857 0.871705 0.878966 H\n0.007261 0.128295 0.826152 H\n0.302143 0.181109 0.173848 H\n0.092134 0.444737 0.644659 H\n0.800078 0.447475 0.355341 H\n0.907866 0.552525 0.352603 H\n0.199922 0.555263 0.647397 H\n0.179340 0.573770 0.385568 H\n0.188201 0.793772 0.614432 H\n0.820660 0.206228 0.394429 H\n0.811799 0.426230 0.605571 H\n0.000000 0.000000 0.000000 Pt\n0.320869 0.428550 0.112232 C\n0.316318 0.208637 0.887768 C\n0.679131 0.791363 0.107681 C\n0.683682 0.571450 0.892319 C\n0.110065 0.897858 0.193645 N\n0.704213 0.916420 0.806355 N\n0.889935 0.083580 0.787793 N\n0.295787 0.102142 0.212207 N\n0.398089 0.584407 0.194507 O\n0.389900 0.203581 0.805493 O\n0.601911 0.796419 0.186318 O\n0.610100 0.415593 0.813682 O\n0.249031 0.433446 0.193172 O\n0.240274 0.055859 0.806828 O\n0.750969 0.944141 0.184415 O\n0.759726 0.566554 0.815585 O\n0.222433 0.500000 0.722433 O\n0.777567 0.500000 0.277567 O\n0.143633 0.643633 0.500000 O\n0.856367 0.356367 0.500000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Co",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pt",
"density": 2.3374781929693045,
"density_atomic": 0.10367912067144466,
"volume": 405.09602828419486,
"volume_molar": 5.808441199153244,
"formula_full": "Co1 H20 Pt1 C4 N4 O12",
"formula_reduced": "CoH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -255.11521023999995,
"energy_per_atom": -6.074171672380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.78921024,
"band_gap": 3.026,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0425899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.904000Z",
"spacegroup": 23
},
{
"id": "mp-1221261",
"created_at": "2022-09-04T14:41:58.165193Z",
"structure_string": "Na3 Ca1 Sc3 Zn1 Si8 O24\n1.0\n9.127381 0.000000 0.000000\n0.000000 5.376768 0.000000\n0.000000 2.496779 9.538655\nNa Ca Sc Zn Si O\n3 1 3 1 8 24\ndirect\n0.805415 0.500000 0.500000 Na\n0.300254 0.000000 0.000000 Na\n0.194611 0.000000 0.500000 Na\n0.703393 0.500000 0.000000 Ca\n0.392800 0.500000 0.500000 Sc\n0.606167 0.000000 0.500000 Sc\n0.101442 0.500000 0.000000 Sc\n0.901726 0.000000 0.000000 Zn\n0.087087 0.700625 0.288855 Si\n0.589183 0.198482 0.789794 Si\n0.087087 0.299375 0.711145 Si\n0.589183 0.801518 0.210206 Si\n0.912892 0.800199 0.709984 Si\n0.410206 0.299251 0.210828 Si\n0.912892 0.199801 0.290016 Si\n0.410206 0.700749 0.789172 Si\n0.247202 0.698396 0.360180 O\n0.746179 0.207641 0.861855 O\n0.247202 0.301604 0.639820 O\n0.746179 0.792359 0.138145 O\n0.752065 0.801744 0.640495 O\n0.251711 0.300474 0.139858 O\n0.752065 0.198256 0.359505 O\n0.251711 0.699526 0.860142 O\n0.010547 0.412289 0.349910 O\n0.512759 0.908768 0.849981 O\n0.010547 0.587711 0.650090 O\n0.512759 0.091232 0.150019 O\n0.989510 0.086712 0.650906 O\n0.491105 0.585026 0.149907 O\n0.989510 0.913288 0.349094 O\n0.491105 0.414974 0.850093 O\n0.082715 0.774878 0.117904 O\n0.578930 0.276043 0.618161 O\n0.082715 0.225122 0.882096 O\n0.578930 0.723957 0.381839 O\n0.914883 0.717158 0.882158 O\n0.420123 0.223006 0.382208 O\n0.914883 0.282842 0.117842 O\n0.420123 0.776994 0.617792 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.2563730606629857,
"density_atomic": 0.08544868290429855,
"volume": 468.11722124259654,
"volume_molar": 7.047669496257446,
"formula_full": "Na3 Ca1 Sc3 Zn1 Si8 O24",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -318.2770845,
"energy_per_atom": -7.9569271125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.7890845,
"band_gap": 4.7697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.651000Z",
"spacegroup": 3
},
{
"id": "mp-540920",
"created_at": "2022-09-04T14:41:58.098483Z",
"structure_string": "Ca2 P4 H40 C8 N16 O24\n1.0\n21.952847 0.000000 0.000000\n0.000000 5.679117 0.000000\n0.000000 5.591771 7.448160\nCa P H C N O\n2 4 40 8 16 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.909577 0.607319 0.888403 P\n0.409577 0.392681 0.611597 P\n0.090423 0.392681 0.111597 P\n0.590423 0.607319 0.388403 P\n0.818979 0.640751 0.773636 H\n0.318979 0.359249 0.726364 H\n0.181021 0.359249 0.226364 H\n0.681021 0.640751 0.273636 H\n0.903535 0.515570 0.155546 H\n0.403535 0.484430 0.344454 H\n0.096465 0.484430 0.844454 H\n0.596465 0.515570 0.655546 H\n0.984333 0.920456 0.354091 H\n0.484333 0.079544 0.145909 H\n0.015667 0.079544 0.645909 H\n0.515667 0.920456 0.854091 H\n0.950420 0.691504 0.570391 H\n0.450420 0.308496 0.929609 H\n0.049580 0.308496 0.429609 H\n0.549580 0.691504 0.070391 H\n0.880227 0.350678 0.633591 H\n0.380227 0.649322 0.866409 H\n0.119773 0.649322 0.366409 H\n0.619773 0.350678 0.133591 H\n0.861582 0.286601 0.480447 H\n0.361582 0.713399 0.019553 H\n0.138418 0.713399 0.519553 H\n0.638418 0.286601 0.980447 H\n0.841886 0.092199 0.994666 H\n0.341886 0.907801 0.505334 H\n0.158114 0.907801 0.005334 H\n0.658114 0.092199 0.494666 H\n0.789071 0.800437 0.096770 H\n0.289071 0.199563 0.403230 H\n0.210929 0.199563 0.903230 H\n0.710929 0.800437 0.596770 H\n0.703209 0.842575 0.949818 H\n0.203209 0.157425 0.550182 H\n0.296791 0.157425 0.050182 H\n0.796791 0.842575 0.449818 H\n0.680154 0.182438 0.756042 H\n0.180154 0.817562 0.743958 H\n0.319846 0.817562 0.243958 H\n0.819846 0.182438 0.256042 H\n0.920173 0.631076 0.387313 C\n0.420173 0.368924 0.112687 C\n0.079827 0.368924 0.612687 C\n0.579827 0.631076 0.887313 C\n0.759714 0.192286 0.867330 C\n0.259714 0.807714 0.632670 C\n0.240286 0.807714 0.132670 C\n0.740286 0.192286 0.367330 C\n0.951751 0.771485 0.438823 N\n0.451751 0.228515 0.061177 N\n0.048249 0.228515 0.561177 N\n0.548249 0.771485 0.938823 N\n0.878554 0.428558 0.502706 N\n0.378554 0.571442 0.997294 N\n0.121446 0.571442 0.497294 N\n0.621446 0.428558 0.002706 N\n0.798643 0.019459 0.004935 N\n0.298643 0.980541 0.495065 N\n0.201357 0.980541 0.995065 N\n0.701357 0.019459 0.504935 N\n0.707358 0.065663 0.866964 N\n0.207358 0.934337 0.633036 N\n0.292642 0.934337 0.133036 N\n0.792642 0.065663 0.366964 N\n0.956269 0.838804 0.844581 O\n0.456269 0.161196 0.655419 O\n0.043731 0.161196 0.155419 O\n0.543731 0.838804 0.344581 O\n0.927516 0.386303 0.853352 O\n0.427516 0.613697 0.646648 O\n0.072484 0.613697 0.146648 O\n0.572484 0.386303 0.353352 O\n0.849374 0.772847 0.778002 O\n0.349374 0.227153 0.721998 O\n0.150626 0.227153 0.221998 O\n0.650626 0.772847 0.278002 O\n0.891302 0.418895 0.097448 O\n0.391302 0.581105 0.402552 O\n0.108698 0.581105 0.902552 O\n0.608698 0.418895 0.597448 O\n0.927513 0.695819 0.230724 O\n0.427513 0.304181 0.269276 O\n0.072487 0.304181 0.769276 O\n0.572487 0.695819 0.730724 O\n0.769907 0.464769 0.746379 O\n0.269907 0.535231 0.753621 O\n0.230093 0.535231 0.253621 O\n0.730093 0.464769 0.246379 O\n",
"nsites": 94,
"nelements": 6,
"elements": [
"Ca",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ca-H-N-O-P",
"density": 1.6962400382420446,
"density_atomic": 0.1012295227761562,
"volume": 928.5828622136006,
"volume_molar": 5.948996493163817,
"formula_full": "Ca2 P4 H40 C8 N16 O24",
"formula_reduced": "CaP2H20C4(N2O3)4",
"formula_anonymous": "AB2C4D8E12F20",
"energy": -602.72853791,
"energy_per_atom": -6.412005722446809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.46453791,
"band_gap": 4.984500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1791205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.241000Z",
"spacegroup": 14
}
]
}