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=volume&page=11483",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11481",
"results": [
{
"id": "mp-1212490",
"created_at": "2022-09-04T14:47:59.558417Z",
"structure_string": "Ho6 Al60 Re12\n1.0\n4.660241 -5.179750 0.000000\n4.660241 5.179750 0.000000\n0.000000 0.000000 27.009170\nHo Al Re\n6 60 12\ndirect\n0.875999 0.124001 0.584720 Ho\n0.124001 0.875999 0.415280 Ho\n0.124001 0.875999 0.084720 Ho\n0.875999 0.124001 0.915280 Ho\n0.617092 0.382908 0.750000 Ho\n0.382908 0.617092 0.250000 Ho\n0.597356 0.402644 0.633996 Al\n0.402644 0.597356 0.366004 Al\n0.402644 0.597356 0.133996 Al\n0.597356 0.402644 0.866004 Al\n0.181537 0.403430 0.750000 Al\n0.818463 0.596570 0.250000 Al\n0.596570 0.818463 0.750000 Al\n0.403430 0.181537 0.250000 Al\n0.875371 0.124629 0.145995 Al\n0.124629 0.875371 0.854005 Al\n0.124629 0.875371 0.645995 Al\n0.875371 0.124629 0.354005 Al\n0.370124 0.629876 0.677420 Al\n0.629876 0.370124 0.322580 Al\n0.629876 0.370124 0.177420 Al\n0.370124 0.629876 0.822580 Al\n0.227209 0.471140 0.580669 Al\n0.772791 0.528860 0.419331 Al\n0.772791 0.528860 0.080669 Al\n0.528860 0.772791 0.919331 Al\n0.227209 0.471140 0.919331 Al\n0.471140 0.227209 0.080669 Al\n0.471140 0.227209 0.419331 Al\n0.528860 0.772791 0.580669 Al\n0.961444 0.739394 0.750000 Al\n0.038557 0.260606 0.250000 Al\n0.260606 0.038557 0.750000 Al\n0.739394 0.961443 0.250000 Al\n0.622710 0.377290 0.521960 Al\n0.377290 0.622710 0.478040 Al\n0.377290 0.622710 0.021960 Al\n0.622710 0.377290 0.978040 Al\n0.968503 0.474212 0.671438 Al\n0.031497 0.525788 0.328562 Al\n0.031497 0.525788 0.171438 Al\n0.525788 0.031497 0.828562 Al\n0.968503 0.474212 0.828562 Al\n0.474212 0.968503 0.171438 Al\n0.474212 0.968503 0.328562 Al\n0.525788 0.031497 0.671438 Al\n0.906451 0.093549 0.699684 Al\n0.093549 0.906451 0.300316 Al\n0.093549 0.906451 0.199684 Al\n0.906451 0.093549 0.800316 Al\n0.875959 0.619733 0.582998 Al\n0.124041 0.380267 0.417002 Al\n0.124041 0.380267 0.082998 Al\n0.380267 0.124041 0.917002 Al\n0.875959 0.619733 0.917002 Al\n0.619733 0.875959 0.082998 Al\n0.619733 0.875959 0.417002 Al\n0.380267 0.124041 0.582998 Al\n0.206190 0.206190 0.500000 Al\n0.793810 0.793810 0.500000 Al\n0.793810 0.793810 0.000000 Al\n0.206190 0.206190 0.000000 Al\n0.835188 0.164812 0.034004 Al\n0.164812 0.835188 0.965996 Al\n0.164812 0.835188 0.534004 Al\n0.835188 0.164812 0.465996 Al\n0.248873 0.255370 0.663191 Re\n0.751127 0.744630 0.336809 Re\n0.751127 0.744630 0.163191 Re\n0.744630 0.751127 0.836809 Re\n0.248873 0.255370 0.836809 Re\n0.255370 0.248873 0.163191 Re\n0.255370 0.248873 0.336809 Re\n0.744630 0.751127 0.663191 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Re"
],
"chemical_system": "Al-Ho-Re",
"density": 6.167389993148215,
"density_atomic": 0.05981859292094767,
"volume": 1303.9424063865843,
"volume_molar": 10.067339377170683,
"formula_full": "Ho6 Al60 Re12",
"formula_reduced": "Ho(Al5Re)2",
"formula_anonymous": "AB2C10",
"energy": -428.9801354,
"energy_per_atom": -5.499745325641025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.9801354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.641000Z",
"spacegroup": 63
},
{
"id": "mp-1232275",
"created_at": "2022-09-04T14:40:27.147401Z",
"structure_string": "Pm16 Mg8 S32\n1.0\n7.763702 0.000000 0.000000\n0.000000 12.951214 0.000000\n0.000000 0.000000 12.968233\nPm Mg S\n16 8 32\ndirect\n0.884656 0.110048 0.684163 Pm\n0.115344 0.889952 0.184163 Pm\n0.884656 0.389952 0.184163 Pm\n0.115344 0.610048 0.684163 Pm\n0.382857 0.127497 0.326420 Pm\n0.617143 0.872503 0.826420 Pm\n0.382857 0.372503 0.826420 Pm\n0.617143 0.627497 0.326420 Pm\n0.629433 0.134306 0.993791 Pm\n0.370567 0.865694 0.493791 Pm\n0.629433 0.365694 0.493791 Pm\n0.370567 0.634306 0.993791 Pm\n0.129284 0.135217 0.992598 Pm\n0.870716 0.864783 0.492598 Pm\n0.129284 0.364783 0.492598 Pm\n0.870716 0.635217 0.992598 Pm\n0.384664 0.110687 0.692704 Mg\n0.615336 0.889313 0.192704 Mg\n0.384664 0.389313 0.192704 Mg\n0.615336 0.610687 0.692704 Mg\n0.879389 0.125769 0.320121 Mg\n0.120611 0.874231 0.820121 Mg\n0.879389 0.374231 0.820121 Mg\n0.120611 0.625769 0.320121 Mg\n0.880481 0.011482 0.878744 S\n0.119519 0.988518 0.378744 S\n0.880481 0.488518 0.378744 S\n0.119519 0.511482 0.878744 S\n0.380290 0.029754 0.129279 S\n0.619710 0.970246 0.629279 S\n0.380290 0.470246 0.629279 S\n0.619710 0.529754 0.129279 S\n0.371240 0.023549 0.867401 S\n0.628760 0.976451 0.367401 S\n0.371240 0.476451 0.367401 S\n0.628760 0.523549 0.867401 S\n0.872483 0.044783 0.139474 S\n0.127517 0.955217 0.639474 S\n0.872483 0.455217 0.639474 S\n0.127517 0.544783 0.139474 S\n0.879510 0.210863 0.496995 S\n0.120490 0.789137 0.996995 S\n0.879510 0.289137 0.996995 S\n0.120490 0.710863 0.496995 S\n0.380539 0.211092 0.523269 S\n0.619461 0.788908 0.023269 S\n0.380539 0.288908 0.023269 S\n0.619461 0.711092 0.523269 S\n0.129531 0.233375 0.775171 S\n0.870469 0.766625 0.275171 S\n0.129531 0.266625 0.275171 S\n0.870469 0.733375 0.775171 S\n0.631519 0.230712 0.776870 S\n0.368481 0.769288 0.276870 S\n0.631519 0.269288 0.276870 S\n0.368481 0.730712 0.776870 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Pm",
"Mg",
"S"
],
"chemical_system": "Mg-Pm-S",
"density": 4.508748469429309,
"density_atomic": 0.04294651081898655,
"volume": 1303.9476067341548,
"volume_molar": 14.022421484675364,
"formula_full": "Pm16 Mg8 S32",
"formula_reduced": "Pm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -340.66465153,
"energy_per_atom": -6.08329734875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.56865153,
"band_gap": 1.3694000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.012437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.186000Z",
"spacegroup": 29
},
{
"id": "mp-29075",
"created_at": "2022-09-04T14:41:45.796409Z",
"structure_string": "Ga6 Bi10 Cl24\n1.0\n10.876640 -6.044963 0.000000\n10.876640 6.044963 0.000000\n7.517002 0.000000 9.916529\nGa Bi Cl\n6 10 24\ndirect\n0.250000 0.770988 0.729012 Ga\n0.729012 0.250000 0.770988 Ga\n0.770988 0.729012 0.250000 Ga\n0.750000 0.229012 0.270988 Ga\n0.270988 0.750000 0.229012 Ga\n0.229012 0.270988 0.750000 Ga\n0.327921 0.327921 0.327921 Bi\n0.172079 0.172079 0.172079 Bi\n0.672079 0.672079 0.672079 Bi\n0.827921 0.827921 0.827921 Bi\n0.250000 0.406932 0.093068 Bi\n0.093068 0.250000 0.406932 Bi\n0.406932 0.093068 0.250000 Bi\n0.750000 0.593068 0.906932 Bi\n0.906932 0.750000 0.593068 Bi\n0.593068 0.906932 0.750000 Bi\n0.073668 0.955252 0.692635 Cl\n0.692635 0.073668 0.955252 Cl\n0.955252 0.692635 0.073668 Cl\n0.426332 0.807365 0.544748 Cl\n0.544748 0.426332 0.807365 Cl\n0.807365 0.544748 0.426332 Cl\n0.926332 0.044748 0.307365 Cl\n0.307365 0.926332 0.044748 Cl\n0.044748 0.307365 0.926332 Cl\n0.573668 0.192635 0.455252 Cl\n0.455252 0.573668 0.192635 Cl\n0.192635 0.455252 0.573668 Cl\n0.301904 0.725340 0.895814 Cl\n0.895814 0.301904 0.725340 Cl\n0.725340 0.895814 0.301904 Cl\n0.198096 0.604186 0.774660 Cl\n0.395814 0.225340 0.801904 Cl\n0.225340 0.801904 0.395814 Cl\n0.801904 0.395814 0.225340 Cl\n0.274660 0.104186 0.698096 Cl\n0.104186 0.698096 0.274660 Cl\n0.698096 0.274660 0.104186 Cl\n0.604186 0.774660 0.198096 Cl\n0.774660 0.198096 0.604186 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ga",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Ga",
"density": 4.27742918388119,
"density_atomic": 0.030674811888448582,
"volume": 1304.0014766989677,
"volume_molar": 19.63220110982261,
"formula_full": "Ga6 Bi10 Cl24",
"formula_reduced": "Ga3Bi5Cl12",
"formula_anonymous": "A3B5C12",
"energy": -150.56828069,
"energy_per_atom": -3.76420701725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.83228069,
"band_gap": 1.7413999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.667000Z",
"spacegroup": 167
},
{
"id": "mp-709540",
"created_at": "2022-09-04T14:43:01.306658Z",
"structure_string": "Co4 H16 C16 N8 Cl16\n1.0\n11.372942 0.000000 0.000000\n0.000000 7.686521 0.000000\n0.000000 6.551433 14.919380\nCo H C N Cl\n4 16 16 8 16\ndirect\n0.830161 0.759168 0.967403 Co\n0.669839 0.759168 0.467403 Co\n0.169839 0.240832 0.032597 Co\n0.330161 0.240832 0.532597 Co\n0.730106 0.102864 0.976622 H\n0.769894 0.102864 0.476622 H\n0.269894 0.897136 0.023378 H\n0.230106 0.897136 0.523378 H\n0.762423 0.404391 0.100737 H\n0.737577 0.404391 0.600737 H\n0.237577 0.595609 0.899263 H\n0.262423 0.595609 0.399263 H\n0.835435 0.545900 0.848703 H\n0.664565 0.545900 0.348703 H\n0.164565 0.454100 0.151297 H\n0.335435 0.454100 0.651297 H\n0.084644 0.397895 0.994686 H\n0.415356 0.397895 0.494686 H\n0.915356 0.602105 0.005314 H\n0.584644 0.602105 0.505314 H\n0.713466 0.015542 0.151219 C\n0.786534 0.015542 0.651219 C\n0.286534 0.984458 0.848781 C\n0.213466 0.984458 0.348781 C\n0.544459 0.210506 0.062550 C\n0.955541 0.210506 0.562550 C\n0.455541 0.789494 0.937450 C\n0.044459 0.789494 0.437450 C\n0.000612 0.655464 0.737878 C\n0.499388 0.655464 0.237878 C\n0.999388 0.344536 0.262122 C\n0.500612 0.344536 0.762122 C\n0.976800 0.301837 0.796429 C\n0.523200 0.301837 0.296429 C\n0.023200 0.698163 0.203571 C\n0.476800 0.698163 0.703571 C\n0.628972 0.114740 0.106516 N\n0.871028 0.114740 0.606516 N\n0.371028 0.885260 0.893484 N\n0.128972 0.885260 0.393484 N\n0.989832 0.477893 0.767329 N\n0.510168 0.477893 0.267329 N\n0.010168 0.522107 0.232671 N\n0.489832 0.522107 0.732671 N\n0.020323 0.789726 0.942179 Cl\n0.479677 0.789726 0.442179 Cl\n0.979677 0.210274 0.057821 Cl\n0.520323 0.210274 0.557821 Cl\n0.728204 0.566138 0.100264 Cl\n0.771796 0.566138 0.600264 Cl\n0.271796 0.433862 0.899736 Cl\n0.228204 0.433862 0.399736 Cl\n0.741016 0.597473 0.877999 Cl\n0.758984 0.597473 0.377999 Cl\n0.258984 0.402527 0.122001 Cl\n0.241016 0.402527 0.622001 Cl\n0.717088 0.057136 0.908570 Cl\n0.782912 0.057136 0.408570 Cl\n0.282912 0.942864 0.091430 Cl\n0.217088 0.942864 0.591430 Cl\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Co-H-N",
"density": 1.4302239615219798,
"density_atomic": 0.04600423702244127,
"volume": 1304.2276947388884,
"volume_molar": 13.090404601346496,
"formula_full": "Co4 H16 C16 N8 Cl16",
"formula_reduced": "CoH4C4(NCl2)2",
"formula_anonymous": "AB2C4D4E4",
"energy": -291.04386858000004,
"energy_per_atom": -4.850731143000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.46786858,
"band_gap": 0.0035,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3743818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.068000Z",
"spacegroup": 14
},
{
"id": "mp-554459",
"created_at": "2022-09-04T14:41:22.425207Z",
"structure_string": "Pr24 S16 Br4 N12\n1.0\n4.068811 0.000000 0.000000\n0.000000 11.611173 0.000000\n0.000000 0.000000 27.606881\nPr S Br N\n24 16 4 12\ndirect\n0.750000 0.254791 0.171006 Pr\n0.250000 0.248465 0.935979 Pr\n0.250000 0.748465 0.564021 Pr\n0.250000 0.374264 0.283225 Pr\n0.250000 0.900470 0.964498 Pr\n0.250000 0.400470 0.535502 Pr\n0.250000 0.245209 0.671006 Pr\n0.250000 0.441279 0.077977 Pr\n0.250000 0.874264 0.216775 Pr\n0.750000 0.751535 0.064021 Pr\n0.250000 0.745209 0.828994 Pr\n0.750000 0.061069 0.307575 Pr\n0.750000 0.754791 0.328994 Pr\n0.750000 0.251535 0.435979 Pr\n0.250000 0.438931 0.807575 Pr\n0.750000 0.599530 0.464498 Pr\n0.250000 0.938931 0.692425 Pr\n0.750000 0.561069 0.192425 Pr\n0.750000 0.625736 0.716775 Pr\n0.750000 0.558721 0.922023 Pr\n0.750000 0.125736 0.783225 Pr\n0.750000 0.099530 0.035502 Pr\n0.750000 0.058721 0.577977 Pr\n0.250000 0.941279 0.422023 Pr\n0.750000 0.809878 0.637616 S\n0.750000 0.793655 0.897488 S\n0.250000 0.206345 0.102512 S\n0.750000 0.856182 0.505825 S\n0.250000 0.190122 0.362384 S\n0.250000 0.143818 0.494175 S\n0.750000 0.293655 0.602512 S\n0.250000 0.706345 0.397488 S\n0.750000 0.356182 0.994175 S\n0.250000 0.134821 0.235876 S\n0.750000 0.365179 0.735876 S\n0.250000 0.643818 0.005825 S\n0.250000 0.690122 0.137616 S\n0.250000 0.634821 0.264124 S\n0.750000 0.865179 0.764124 S\n0.750000 0.309878 0.862384 S\n0.750000 0.961123 0.137448 Br\n0.250000 0.538877 0.637448 Br\n0.250000 0.038877 0.862552 Br\n0.750000 0.461123 0.362552 Br\n0.250000 0.062489 0.625123 N\n0.750000 0.386303 0.237640 N\n0.250000 0.098362 0.986207 N\n0.250000 0.613697 0.762360 N\n0.750000 0.937511 0.374877 N\n0.750000 0.901638 0.013793 N\n0.750000 0.401638 0.486207 N\n0.250000 0.113697 0.737640 N\n0.750000 0.886303 0.262360 N\n0.250000 0.562489 0.874877 N\n0.250000 0.598362 0.513793 N\n0.750000 0.437511 0.125123 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Pr",
"S",
"Br",
"N"
],
"chemical_system": "Br-N-Pr-S",
"density": 5.5797154046067305,
"density_atomic": 0.04293654263798164,
"volume": 1304.2503322207976,
"volume_molar": 14.025676940911442,
"formula_full": "Pr24 S16 Br4 N12",
"formula_reduced": "Pr6S4BrN3",
"formula_anonymous": "AB3C4D6",
"energy": -403.16487008,
"energy_per_atom": -7.199372680000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.64887008,
"band_gap": 1.2631,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.307000Z",
"spacegroup": 62
},
{
"id": "mp-705040",
"created_at": "2022-09-04T14:42:54.826466Z",
"structure_string": "Bi4 W6 C30 O30\n1.0\n7.084589 0.000000 0.000000\n3.172212 10.563166 0.000000\n2.137842 0.156289 17.431296\nBi W C O\n4 6 30 30\ndirect\n0.935728 0.244516 0.257210 Bi\n0.349836 0.239654 0.226011 Bi\n0.064272 0.755484 0.742790 Bi\n0.650164 0.760346 0.773989 Bi\n0.947744 0.514623 0.693235 W\n0.747370 0.976983 0.668437 W\n0.132884 0.222479 0.083046 W\n0.052256 0.485377 0.306765 W\n0.252630 0.023017 0.331563 W\n0.867116 0.777521 0.916954 W\n0.976023 0.038361 0.392383 C\n0.229086 0.441102 0.728931 C\n0.928288 0.424189 0.409653 C\n0.121569 0.213739 0.968327 C\n0.329424 0.041722 0.083167 C\n0.878431 0.786261 0.031673 C\n0.370920 0.296963 0.046719 C\n0.933643 0.402442 0.084772 C\n0.066357 0.597558 0.915228 C\n0.678825 0.553682 0.647720 C\n0.307126 0.129135 0.417309 C\n0.659107 0.140861 0.607403 C\n0.023977 0.961639 0.607617 C\n0.995144 0.658123 0.354223 C\n0.450728 0.030203 0.713891 C\n0.340893 0.859139 0.392597 C\n0.770914 0.558898 0.271069 C\n0.178709 0.546557 0.203943 C\n0.321175 0.446318 0.352280 C\n0.071712 0.575811 0.590347 C\n0.670576 0.958278 0.916833 C\n0.190095 0.917927 0.247479 C\n0.821291 0.453443 0.796057 C\n0.692874 0.870865 0.582691 C\n0.809905 0.082073 0.752521 C\n0.629080 0.703037 0.953281 C\n0.549272 0.969797 0.286109 C\n0.901799 0.140570 0.091647 C\n0.004856 0.341877 0.645777 C\n0.098201 0.859430 0.908353 C\n0.334803 0.187213 0.466224 O\n0.393956 0.763142 0.424572 O\n0.253291 0.577108 0.146634 O\n0.614296 0.608854 0.253110 O\n0.716952 0.930721 0.263822 O\n0.171812 0.959397 0.569782 O\n0.500150 0.662675 0.978692 O\n0.842233 0.145853 0.797133 O\n0.534051 0.567208 0.618999 O\n0.178551 0.497129 0.915383 O\n0.563218 0.060313 0.918334 O\n0.821449 0.502871 0.084617 O\n0.223360 0.908297 0.910303 O\n0.746709 0.422892 0.853366 O\n0.499850 0.337325 0.021308 O\n0.776640 0.091703 0.089697 O\n0.283048 0.069279 0.736178 O\n0.385704 0.391146 0.746890 O\n0.117656 0.211481 0.902550 O\n0.040832 0.242831 0.617954 O\n0.828188 0.040603 0.430218 O\n0.665197 0.812787 0.533776 O\n0.606044 0.236858 0.575428 O\n0.465949 0.432792 0.381001 O\n0.882344 0.788519 0.097450 O\n0.436782 0.939687 0.081666 O\n0.141159 0.605005 0.531550 O\n0.858841 0.394995 0.468450 O\n0.157767 0.854147 0.202867 O\n0.959168 0.757169 0.382046 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Bi",
"W",
"C",
"O"
],
"chemical_system": "Bi-C-O-W",
"density": 3.5378592444859884,
"density_atomic": 0.05366110321668264,
"volume": 1304.4830576319157,
"volume_molar": 11.222543702992272,
"formula_full": "Bi4 W6 C30 O30",
"formula_reduced": "Bi2W3(CO)15",
"formula_anonymous": "A2B3C15D15",
"energy": -567.45281151,
"energy_per_atom": -8.106468735857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.21481151,
"band_gap": 1.7956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0154521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.909000Z",
"spacegroup": 2
},
{
"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-578650",
"created_at": "2022-09-04T14:45:16.623254Z",
"structure_string": "Na3 Nb34 Al2 O64\n1.0\n7.846533 0.013053 23.084676\n3.826856 6.850068 23.084676\n0.022202 0.013053 24.381753\nNa Nb Al O\n3 34 2 64\ndirect\n0.062795 0.062795 0.062795 Na\n0.937205 0.937205 0.937205 Na\n0.500000 0.500000 0.500000 Na\n0.196375 0.441252 0.618057 Nb\n0.871056 0.020271 0.562099 Nb\n0.128944 0.979729 0.437901 Nb\n0.117063 0.117063 0.117063 Nb\n0.574269 0.740897 0.332090 Nb\n0.381943 0.803625 0.558748 Nb\n0.210387 0.797791 0.040759 Nb\n0.797791 0.040759 0.210387 Nb\n0.332090 0.574269 0.740897 Nb\n0.977335 0.654471 0.517417 Nb\n0.654471 0.517417 0.977335 Nb\n0.482583 0.022665 0.345529 Nb\n0.347580 0.347580 0.347580 Nb\n0.425731 0.259103 0.667910 Nb\n0.558748 0.381943 0.803625 Nb\n0.202209 0.959241 0.789613 Nb\n0.789613 0.202209 0.959241 Nb\n0.517417 0.977335 0.654471 Nb\n0.020271 0.562099 0.871056 Nb\n0.259103 0.667910 0.425731 Nb\n0.803625 0.558748 0.381943 Nb\n0.959241 0.789613 0.202209 Nb\n0.618057 0.196375 0.441252 Nb\n0.979729 0.437901 0.128944 Nb\n0.441252 0.618057 0.196375 Nb\n0.562099 0.871056 0.020271 Nb\n0.437901 0.128944 0.979729 Nb\n0.345529 0.482583 0.022665 Nb\n0.652420 0.652420 0.652420 Nb\n0.882937 0.882937 0.882937 Nb\n0.022665 0.345529 0.482583 Nb\n0.040759 0.210387 0.797791 Nb\n0.740897 0.332090 0.574269 Nb\n0.667910 0.425731 0.259103 Nb\n0.775158 0.775158 0.775158 Al\n0.224842 0.224842 0.224842 Al\n0.334603 0.757081 0.503045 O\n0.572767 0.263042 0.163974 O\n0.125166 0.435024 0.535043 O\n0.261690 0.865114 0.175415 O\n0.959407 0.374227 0.064690 O\n0.072623 0.509317 0.226146 O\n0.865114 0.175415 0.261690 O\n0.230064 0.348366 0.923465 O\n0.665397 0.242919 0.496955 O\n0.633399 0.801547 0.362581 O\n0.002339 0.836020 0.263992 O\n0.348366 0.923465 0.230064 O\n0.736958 0.836026 0.427233 O\n0.836026 0.427233 0.736958 O\n0.226146 0.072623 0.509317 O\n0.388351 0.991021 0.316454 O\n0.935310 0.040593 0.625773 O\n0.362581 0.633399 0.801547 O\n0.263992 0.002339 0.836020 O\n0.637419 0.366601 0.198453 O\n0.874834 0.564976 0.464957 O\n0.736008 0.997661 0.163980 O\n0.490683 0.773854 0.927377 O\n0.703062 0.703062 0.703062 O\n0.198453 0.637419 0.366601 O\n0.927377 0.490683 0.773854 O\n0.769936 0.651634 0.076535 O\n0.773854 0.927377 0.490683 O\n0.163974 0.572767 0.263042 O\n0.738310 0.134886 0.824585 O\n0.008979 0.683546 0.611649 O\n0.757081 0.503045 0.334603 O\n0.800349 0.800349 0.800349 O\n0.064690 0.959407 0.374227 O\n0.316454 0.388351 0.991021 O\n0.991021 0.316454 0.388351 O\n0.836020 0.263992 0.002339 O\n0.683546 0.611649 0.008979 O\n0.801547 0.362581 0.633399 O\n0.374227 0.064690 0.959407 O\n0.564976 0.464957 0.874834 O\n0.175415 0.261690 0.865114 O\n0.535043 0.125166 0.435024 O\n0.923465 0.230064 0.348366 O\n0.625773 0.935310 0.040593 O\n0.076535 0.769936 0.651634 O\n0.611649 0.008979 0.683546 O\n0.503045 0.334603 0.757081 O\n0.651634 0.076535 0.769936 O\n0.296938 0.296938 0.296938 O\n0.366601 0.198453 0.637419 O\n0.199651 0.199651 0.199651 O\n0.427233 0.736958 0.836026 O\n0.134886 0.824585 0.738310 O\n0.163980 0.736008 0.997661 O\n0.263042 0.163974 0.572767 O\n0.997661 0.163980 0.736008 O\n0.435024 0.535043 0.125166 O\n0.509317 0.226146 0.072623 O\n0.496955 0.665397 0.242919 O\n0.242919 0.496955 0.665397 O\n0.824585 0.738310 0.134886 O\n0.464957 0.874834 0.564976 O\n0.040593 0.625773 0.935310 O\n",
"nsites": 103,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Na-Nb-O",
"density": 5.48058704125653,
"density_atomic": 0.07895330961521499,
"volume": 1304.568491200412,
"volume_molar": 7.627470956378351,
"formula_full": "Na3 Nb34 Al2 O64",
"formula_reduced": "Na3Nb34Al2O64",
"formula_anonymous": "A2B3C34D64",
"energy": -963.33503511,
"energy_per_atom": -9.35276733116505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -919.36703511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.537000Z",
"spacegroup": 148
},
{
"id": "mp-1182757",
"created_at": "2022-09-04T14:41:36.173528Z",
"structure_string": "Na16 Mo8 H32 O48\n1.0\n8.817246 0.000000 0.000000\n0.000000 10.657979 0.000000\n0.000000 0.000000 13.882717\nNa Mo H O\n16 8 32 48\ndirect\n0.755666 0.943686 0.143782 Na\n0.744334 0.443686 0.143782 Na\n0.160291 0.495877 0.582261 Na\n0.339709 0.504123 0.082261 Na\n0.755666 0.556314 0.643782 Na\n0.244334 0.443686 0.356218 Na\n0.660291 0.495877 0.917739 Na\n0.839709 0.995877 0.917739 Na\n0.839709 0.504123 0.417739 Na\n0.660291 0.004123 0.417739 Na\n0.255666 0.943686 0.356218 Na\n0.255666 0.556314 0.856218 Na\n0.339709 0.995877 0.582261 Na\n0.244334 0.056314 0.856218 Na\n0.160291 0.004123 0.082261 Na\n0.744334 0.056314 0.643782 Na\n0.983996 0.698749 0.023628 Mo\n0.016004 0.301251 0.976372 Mo\n0.483996 0.698749 0.476372 Mo\n0.016004 0.198749 0.476372 Mo\n0.516004 0.198749 0.023628 Mo\n0.983996 0.801251 0.523628 Mo\n0.516004 0.301251 0.523628 Mo\n0.483996 0.801251 0.976372 Mo\n0.057974 0.898873 0.733869 H\n0.552837 0.667466 0.165541 H\n0.868569 0.645071 0.827164 H\n0.557974 0.601127 0.266131 H\n0.942026 0.101127 0.266131 H\n0.442026 0.398873 0.733869 H\n0.212726 0.786227 0.178530 H\n0.287274 0.286227 0.178530 H\n0.712726 0.786227 0.321470 H\n0.947163 0.167466 0.165541 H\n0.631431 0.354929 0.327164 H\n0.947163 0.332534 0.665541 H\n0.447163 0.332534 0.834459 H\n0.712726 0.713773 0.821470 H\n0.287274 0.213773 0.678530 H\n0.552837 0.832534 0.665541 H\n0.942026 0.398873 0.766131 H\n0.442026 0.101127 0.233869 H\n0.052837 0.667466 0.334459 H\n0.868569 0.854929 0.327164 H\n0.131431 0.354929 0.172836 H\n0.131431 0.145071 0.672836 H\n0.447163 0.167466 0.334459 H\n0.787274 0.286227 0.321470 H\n0.057974 0.601127 0.233869 H\n0.368569 0.645071 0.672836 H\n0.787274 0.213773 0.821470 H\n0.052837 0.832534 0.834459 H\n0.631431 0.145071 0.827164 H\n0.212726 0.713773 0.678530 H\n0.557974 0.898873 0.766131 H\n0.368569 0.854929 0.172836 H\n0.058947 0.137896 0.958686 O\n0.540854 0.584622 0.196737 O\n0.959146 0.415378 0.696737 O\n0.941053 0.637896 0.541314 O\n0.043727 0.679005 0.899792 O\n0.373537 0.152423 0.110908 O\n0.126463 0.652423 0.110908 O\n0.235027 0.363464 0.199953 O\n0.456273 0.320995 0.399792 O\n0.956273 0.179005 0.600208 O\n0.543727 0.679005 0.600208 O\n0.956273 0.320995 0.100208 O\n0.941053 0.862104 0.041314 O\n0.626463 0.847577 0.889092 O\n0.040854 0.584622 0.303263 O\n0.735027 0.363464 0.300047 O\n0.318163 0.605576 0.459873 O\n0.735027 0.136536 0.800047 O\n0.626463 0.652423 0.389092 O\n0.764973 0.636536 0.800047 O\n0.264973 0.636536 0.699953 O\n0.318163 0.894424 0.959873 O\n0.441053 0.862104 0.458686 O\n0.181837 0.105576 0.459873 O\n0.558947 0.362104 0.041314 O\n0.873537 0.347577 0.889092 O\n0.873537 0.152423 0.389092 O\n0.543727 0.820995 0.100208 O\n0.558947 0.137896 0.541314 O\n0.126463 0.847577 0.610908 O\n0.441053 0.637896 0.958686 O\n0.373537 0.347577 0.610908 O\n0.235027 0.136536 0.699953 O\n0.181837 0.394424 0.959873 O\n0.818163 0.894424 0.540127 O\n0.456273 0.179005 0.899792 O\n0.459146 0.084622 0.303263 O\n0.459146 0.415378 0.803263 O\n0.540854 0.915378 0.696737 O\n0.058947 0.362104 0.458686 O\n0.681837 0.105576 0.040127 O\n0.040854 0.915378 0.803263 O\n0.959146 0.084622 0.196737 O\n0.818163 0.605576 0.040127 O\n0.764973 0.863464 0.300047 O\n0.043727 0.820995 0.399792 O\n0.264973 0.863464 0.199953 O\n0.681837 0.394424 0.540127 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Na",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-Na-O",
"density": 2.46364592557172,
"density_atomic": 0.07971701914103418,
"volume": 1304.6147625766678,
"volume_molar": 7.554397824817956,
"formula_full": "Na16 Mo8 H32 O48",
"formula_reduced": "Na2Mo(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -635.9082426699999,
"energy_per_atom": -6.114502333365384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.31624267,
"band_gap": 4.5563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1748527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.304000Z",
"spacegroup": 61
},
{
"id": "mp-1228070",
"created_at": "2022-09-04T14:46:37.687307Z",
"structure_string": "Bi20 P12 O60\n1.0\n10.190668 0.000000 0.000000\n-3.677297 11.424255 0.000000\n-0.648381 -4.811657 11.207535\nBi P O\n20 12 60\ndirect\n0.810934 0.488427 0.491707 Bi\n0.146027 0.825495 0.152101 Bi\n0.478696 0.153086 0.827063 Bi\n0.853973 0.174505 0.847899 Bi\n0.189066 0.511573 0.508293 Bi\n0.521304 0.846914 0.172937 Bi\n0.660149 0.146986 0.470153 Bi\n0.992666 0.481016 0.137680 Bi\n0.324831 0.816389 0.807157 Bi\n0.007334 0.518984 0.862320 Bi\n0.339851 0.853014 0.529847 Bi\n0.675169 0.183611 0.192843 Bi\n0.776609 0.694558 0.013960 Bi\n0.096071 0.011860 0.694130 Bi\n0.437313 0.346682 0.348770 Bi\n0.903929 0.988140 0.305870 Bi\n0.223391 0.305442 0.986040 Bi\n0.562687 0.653318 0.651230 Bi\n0.329543 0.330147 0.669294 Bi\n0.670457 0.669853 0.330706 Bi\n0.002921 0.257848 0.603746 P\n0.337379 0.591193 0.270179 P\n0.673189 0.924541 0.936421 P\n0.662621 0.408807 0.729821 P\n0.997079 0.742152 0.396254 P\n0.326811 0.075459 0.063579 P\n0.693779 0.933606 0.574544 P\n0.026566 0.264630 0.240886 P\n0.361377 0.599610 0.906843 P\n0.973434 0.735370 0.759114 P\n0.306221 0.066394 0.425456 P\n0.638623 0.400390 0.093157 P\n0.721224 0.961530 0.461421 O\n0.057139 0.298405 0.129908 O\n0.390041 0.629026 0.794037 O\n0.942861 0.701595 0.870092 O\n0.278776 0.038470 0.538579 O\n0.609959 0.370974 0.205963 O\n0.968219 0.119843 0.205472 O\n0.305709 0.451521 0.865842 O\n0.638065 0.785219 0.534418 O\n0.694291 0.548479 0.134158 O\n0.031781 0.880157 0.794528 O\n0.361935 0.214781 0.465582 O\n0.906384 0.215367 0.482993 O\n0.240255 0.548118 0.150258 O\n0.570838 0.878034 0.815459 O\n0.759745 0.451882 0.849742 O\n0.093616 0.784633 0.517007 O\n0.429162 0.121966 0.184541 O\n0.088571 0.168807 0.597363 O\n0.421008 0.500753 0.264614 O\n0.742168 0.824392 0.924782 O\n0.578992 0.499247 0.735386 O\n0.911429 0.831193 0.402637 O\n0.257832 0.175608 0.075218 O\n0.914733 0.326463 0.290324 O\n0.247466 0.656685 0.955919 O\n0.580238 0.990444 0.624914 O\n0.752534 0.343315 0.044081 O\n0.085267 0.673537 0.709676 O\n0.419762 0.009556 0.375086 O\n0.046699 0.143607 0.857715 O\n0.377072 0.471570 0.535840 O\n0.707293 0.805380 0.201246 O\n0.622928 0.528430 0.464160 O\n0.953301 0.856393 0.142285 O\n0.292707 0.194620 0.798754 O\n0.827533 0.993450 0.672363 O\n0.162770 0.328631 0.338936 O\n0.493748 0.660545 0.005782 O\n0.837230 0.671369 0.661064 O\n0.172467 0.006550 0.327637 O\n0.506252 0.339455 0.994218 O\n0.120111 0.390905 0.632693 O\n0.453790 0.724144 0.300283 O\n0.777132 0.060062 0.966126 O\n0.546210 0.275856 0.699717 O\n0.879889 0.609095 0.367307 O\n0.222868 0.939938 0.033874 O\n0.016315 0.380974 0.954330 O\n0.353026 0.715418 0.619737 O\n0.684857 0.049135 0.285265 O\n0.646974 0.284582 0.380263 O\n0.983685 0.619026 0.045670 O\n0.315143 0.950865 0.714735 O\n0.915331 0.268402 0.704184 O\n0.250392 0.602640 0.371756 O\n0.585251 0.937188 0.039781 O\n0.749608 0.397360 0.628244 O\n0.084669 0.731598 0.295816 O\n0.414749 0.062812 0.960219 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 7.013892851444603,
"density_atomic": 0.07050942647547355,
"volume": 1304.7900769977455,
"volume_molar": 8.540901636882241,
"formula_full": "Bi20 P12 O60",
"formula_reduced": "Bi5(PO5)3",
"formula_anonymous": "A3B5C15",
"energy": -646.89191181,
"energy_per_atom": -7.0314338240217396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.67191181,
"band_gap": 3.4123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.915000Z",
"spacegroup": 2
},
{
"id": "mp-1213772",
"created_at": "2022-09-04T14:43:10.247881Z",
"structure_string": "Cs8 Tm4 Cl20 O4\n1.0\n8.105934 0.000000 0.000000\n0.000000 11.101747 0.000000\n0.000000 0.000000 14.499388\nCs Tm Cl O\n8 4 20 4\ndirect\n0.834937 0.492940 0.861233 Cs\n0.165063 0.507060 0.138767 Cs\n0.334937 0.507060 0.638767 Cs\n0.165063 0.992940 0.138767 Cs\n0.665063 0.492940 0.361233 Cs\n0.834937 0.007060 0.861233 Cs\n0.665063 0.007060 0.361233 Cs\n0.334937 0.992940 0.638767 Cs\n0.778712 0.750000 0.614093 Tm\n0.221288 0.250000 0.385907 Tm\n0.278712 0.250000 0.885907 Tm\n0.721288 0.750000 0.114093 Tm\n0.540472 0.750000 0.497380 Cl\n0.459528 0.250000 0.502620 Cl\n0.040472 0.250000 0.002620 Cl\n0.959528 0.750000 0.997380 Cl\n0.073838 0.750000 0.704147 Cl\n0.926162 0.250000 0.295853 Cl\n0.573838 0.250000 0.795853 Cl\n0.426162 0.750000 0.204147 Cl\n0.814151 0.519717 0.599057 Cl\n0.185849 0.480283 0.400943 Cl\n0.314151 0.480283 0.900943 Cl\n0.185849 0.019717 0.400943 Cl\n0.685849 0.519717 0.099057 Cl\n0.814151 0.980283 0.599057 Cl\n0.685849 0.980283 0.099057 Cl\n0.314151 0.019717 0.900943 Cl\n0.612599 0.750000 0.764731 Cl\n0.387401 0.250000 0.235269 Cl\n0.112599 0.250000 0.735269 Cl\n0.887401 0.750000 0.264731 Cl\n0.021749 0.750000 0.539973 O\n0.978251 0.250000 0.460027 O\n0.521749 0.250000 0.960027 O\n0.478251 0.750000 0.039973 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Tm",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Tm",
"density": 3.1969161895366796,
"density_atomic": 0.027590428150245178,
"volume": 1304.8003388696993,
"volume_molar": 21.82692028991397,
"formula_full": "Cs8 Tm4 Cl20 O4",
"formula_reduced": "Cs2TmCl5O",
"formula_anonymous": "ABC2D5",
"energy": -145.74016179999998,
"energy_per_atom": -4.048337827777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.9921618,
"band_gap": 0.9646,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0149127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.989000Z",
"spacegroup": 62
},
{
"id": "mp-728669",
"created_at": "2022-09-04T14:44:14.171489Z",
"structure_string": "Li8 Mo8 H48 N8 O40\n1.0\n8.174521 0.000000 0.000000\n0.000000 11.233663 0.000000\n0.000000 0.000000 14.208953\nLi Mo H N O\n8 8 48 8 40\ndirect\n0.015808 0.073317 0.819534 Li\n0.515808 0.926683 0.680466 Li\n0.984192 0.426683 0.319534 Li\n0.484192 0.573317 0.180466 Li\n0.984192 0.926683 0.180466 Li\n0.484192 0.073317 0.319534 Li\n0.015808 0.573317 0.680466 Li\n0.515808 0.426683 0.819534 Li\n0.932099 0.375422 0.870067 Mo\n0.432099 0.624578 0.629933 Mo\n0.067901 0.124578 0.370067 Mo\n0.567901 0.875422 0.129933 Mo\n0.067901 0.624578 0.129933 Mo\n0.567901 0.375422 0.370067 Mo\n0.932099 0.875422 0.629933 Mo\n0.432099 0.124578 0.870067 Mo\n0.839170 0.966261 0.963908 H\n0.339170 0.033739 0.536092 H\n0.160830 0.533739 0.463908 H\n0.660830 0.466261 0.036092 H\n0.160830 0.033739 0.036092 H\n0.660830 0.966261 0.463908 H\n0.839170 0.466261 0.536092 H\n0.339170 0.533739 0.963908 H\n0.745492 0.974873 0.869055 H\n0.245492 0.025127 0.630945 H\n0.254508 0.525127 0.369055 H\n0.754508 0.474873 0.130945 H\n0.254508 0.025127 0.130945 H\n0.754508 0.974873 0.369055 H\n0.745492 0.474873 0.630945 H\n0.245492 0.525127 0.869055 H\n0.085108 0.272235 0.999430 H\n0.585108 0.727765 0.500570 H\n0.914892 0.227765 0.499430 H\n0.414892 0.772235 0.000570 H\n0.914892 0.727765 0.000570 H\n0.414892 0.272235 0.499430 H\n0.085108 0.772235 0.500570 H\n0.585108 0.227765 0.999430 H\n0.663562 0.185468 0.687672 H\n0.163562 0.814532 0.812328 H\n0.336438 0.314532 0.187672 H\n0.836438 0.685468 0.312328 H\n0.336438 0.814532 0.312328 H\n0.836438 0.185468 0.187672 H\n0.663562 0.685468 0.812328 H\n0.163562 0.314532 0.687672 H\n0.740381 0.140626 0.093599 H\n0.240381 0.859374 0.406401 H\n0.259619 0.359374 0.593599 H\n0.759619 0.640626 0.906401 H\n0.259619 0.859374 0.906401 H\n0.759619 0.140626 0.593599 H\n0.740381 0.640626 0.406401 H\n0.240381 0.359374 0.093599 H\n0.344033 0.263112 0.664040 H\n0.844033 0.736888 0.835960 H\n0.655967 0.236888 0.164040 H\n0.155967 0.763112 0.335960 H\n0.655967 0.736888 0.335960 H\n0.155967 0.263112 0.164040 H\n0.344033 0.763112 0.835960 H\n0.844033 0.236888 0.664040 H\n0.735308 0.214431 0.633249 N\n0.235308 0.785569 0.866751 N\n0.264692 0.285569 0.133249 N\n0.764692 0.714431 0.366751 N\n0.264692 0.785569 0.366751 N\n0.764692 0.214431 0.133249 N\n0.735308 0.714431 0.866751 N\n0.235308 0.285569 0.633249 N\n0.029502 0.489496 0.803919 O\n0.529502 0.510504 0.696081 O\n0.970498 0.010504 0.303919 O\n0.470498 0.989496 0.196081 O\n0.970498 0.510504 0.196081 O\n0.470498 0.489496 0.303919 O\n0.029502 0.989496 0.696081 O\n0.529502 0.010504 0.803919 O\n0.946621 0.241572 0.807340 O\n0.446621 0.758428 0.692660 O\n0.053379 0.258428 0.307340 O\n0.553379 0.741572 0.192660 O\n0.053379 0.758428 0.192660 O\n0.553379 0.241572 0.307340 O\n0.946621 0.741572 0.692660 O\n0.446621 0.258428 0.807340 O\n0.722449 0.410344 0.892841 O\n0.222449 0.589656 0.607159 O\n0.277551 0.089656 0.392841 O\n0.777551 0.910344 0.107159 O\n0.277551 0.589656 0.107159 O\n0.777551 0.410344 0.392841 O\n0.722449 0.910344 0.607159 O\n0.222449 0.089656 0.892841 O\n0.044845 0.352527 0.985394 O\n0.544845 0.647473 0.514606 O\n0.955155 0.147473 0.485394 O\n0.455155 0.852527 0.014606 O\n0.955155 0.647473 0.014606 O\n0.455155 0.352527 0.485394 O\n0.044845 0.852527 0.514606 O\n0.544845 0.147473 0.985394 O\n0.851405 0.992811 0.899033 O\n0.351405 0.007189 0.600967 O\n0.148595 0.507189 0.399033 O\n0.648595 0.492811 0.100967 O\n0.148595 0.007189 0.100967 O\n0.648595 0.992811 0.399033 O\n0.851405 0.492811 0.600967 O\n0.351405 0.507189 0.899033 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Li",
"Mo",
"H",
"N",
"O"
],
"chemical_system": "H-Li-Mo-N-O",
"density": 2.0660677791746553,
"density_atomic": 0.0858365472268548,
"volume": 1304.8055125516478,
"volume_molar": 7.015823625901759,
"formula_full": "Li8 Mo8 H48 N8 O40",
"formula_reduced": "LiMoH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -676.69571476,
"energy_per_atom": -6.041926024642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.71171476,
"band_gap": 2.8875,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.031000Z",
"spacegroup": 61
}
]
}