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=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=6",
"results": [
{
"id": "mp-707176",
"created_at": "2022-09-04T14:48:26.686160Z",
"structure_string": "Na2 Ca4 Al4 P4 H10 O22 F8\n1.0\n10.788991 0.000000 0.000000\n0.000000 5.530614 0.000000\n0.000000 2.569571 9.233817\nNa Ca Al P H O F\n2 4 4 4 10 22 8\ndirect\n0.250000 0.793013 0.686479 Na\n0.750000 0.206987 0.313521 Na\n0.915924 0.761603 0.143429 Ca\n0.415924 0.238397 0.856571 Ca\n0.084076 0.238397 0.856571 Ca\n0.584076 0.761603 0.143429 Ca\n0.094607 0.228463 0.258064 Al\n0.594607 0.771537 0.741936 Al\n0.905393 0.771537 0.741936 Al\n0.405393 0.228463 0.258064 Al\n0.250000 0.627607 0.043950 P\n0.750000 0.372393 0.956050 P\n0.250000 0.358330 0.508632 P\n0.750000 0.641670 0.491368 P\n0.250000 0.018545 0.152003 H\n0.750000 0.981455 0.847997 H\n0.518803 0.827246 0.436920 H\n0.018803 0.172754 0.563080 H\n0.481197 0.172754 0.563080 H\n0.981197 0.827246 0.436920 H\n0.378365 0.773876 0.391410 H\n0.878365 0.226124 0.608590 H\n0.621635 0.226124 0.608590 H\n0.121635 0.773876 0.391410 H\n0.250000 0.912718 0.972088 O\n0.750000 0.087282 0.027912 O\n0.250000 0.101583 0.231362 O\n0.750000 0.898417 0.768638 O\n0.250000 0.237882 0.674962 O\n0.750000 0.762118 0.325038 O\n0.250000 0.645877 0.470369 O\n0.750000 0.354123 0.529631 O\n0.250000 0.476009 0.928992 O\n0.750000 0.523991 0.071008 O\n0.457831 0.869791 0.354333 O\n0.957831 0.130209 0.645667 O\n0.542169 0.130209 0.645667 O\n0.042169 0.869791 0.354333 O\n0.366701 0.261067 0.444042 O\n0.866701 0.738933 0.555958 O\n0.633299 0.738933 0.555958 O\n0.133299 0.261067 0.444042 O\n0.367688 0.557265 0.143659 O\n0.867688 0.442735 0.856341 O\n0.632312 0.442735 0.856341 O\n0.132312 0.557265 0.143659 O\n0.466610 0.142278 0.096159 F\n0.966610 0.857722 0.903841 F\n0.533390 0.857722 0.903841 F\n0.033390 0.142278 0.096159 F\n0.442061 0.655581 0.716808 F\n0.942061 0.344419 0.283192 F\n0.557939 0.344419 0.283192 F\n0.057939 0.655581 0.716808 F\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-Na-O-P",
"density": 2.8696332797338187,
"density_atomic": 0.09800727564825865,
"volume": 550.9795027238822,
"volume_molar": 6.144585409774116,
"formula_full": "Na2 Ca4 Al4 P4 H10 O22 F8",
"formula_reduced": "NaCa2Al2P2H5O11F4",
"formula_anonymous": "AB2C2D2E4F5G11",
"energy": -357.41403927,
"energy_per_atom": -6.618778505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.60403927,
"band_gap": 5.4846,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.988000Z",
"spacegroup": 11
},
{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
"structure_string": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48\n1.0\n15.493606 0.000000 0.000000\n0.000000 15.493606 0.000000\n0.000000 0.000000 15.493606\nK Cu Ag H Pb Cl O\n1 24 9 48 26 62 48\ndirect\n0.500000 0.500000 0.500000 K\n0.094103 0.256090 0.743910 Cu\n0.256090 0.256090 0.905897 Cu\n0.256090 0.094103 0.743910 Cu\n0.094103 0.743910 0.256090 Cu\n0.256090 0.743910 0.094103 Cu\n0.256090 0.905897 0.256090 Cu\n0.905897 0.256090 0.256090 Cu\n0.743910 0.256090 0.094103 Cu\n0.743910 0.094103 0.256090 Cu\n0.905897 0.743910 0.743910 Cu\n0.743910 0.743910 0.905897 Cu\n0.743910 0.905897 0.743910 Cu\n0.905897 0.743910 0.256090 Cu\n0.743910 0.743910 0.094103 Cu\n0.743910 0.905897 0.256090 Cu\n0.905897 0.256090 0.743910 Cu\n0.743910 0.256090 0.905897 Cu\n0.743910 0.094103 0.743910 Cu\n0.094103 0.743910 0.743910 Cu\n0.256090 0.743910 0.905897 Cu\n0.256090 0.905897 0.743910 Cu\n0.094103 0.256090 0.256090 Cu\n0.256090 0.256090 0.094103 Cu\n0.256090 0.094103 0.256090 Cu\n0.000000 0.154920 0.000000 Ag\n0.154920 0.000000 0.000000 Ag\n0.000000 0.000000 0.845080 Ag\n0.000000 0.845080 0.000000 Ag\n0.000000 0.000000 0.154920 Ag\n0.845080 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.148147 0.335170 0.000000 H\n0.335170 0.000000 0.851853 H\n0.000000 0.148147 0.664830 H\n0.148147 0.000000 0.664830 H\n0.335170 0.148147 0.000000 H\n0.000000 0.335170 0.851853 H\n0.148147 0.664830 0.000000 H\n0.335170 0.000000 0.148147 H\n0.000000 0.851853 0.335170 H\n0.148147 0.000000 0.335170 H\n0.335170 0.851853 0.000000 H\n0.000000 0.664830 0.148147 H\n0.851853 0.335170 0.000000 H\n0.664830 0.000000 0.148147 H\n0.000000 0.148147 0.335170 H\n0.851853 0.000000 0.335170 H\n0.664830 0.148147 0.000000 H\n0.000000 0.335170 0.148147 H\n0.851853 0.664830 0.000000 H\n0.664830 0.000000 0.851853 H\n0.000000 0.851853 0.664830 H\n0.851853 0.000000 0.664830 H\n0.664830 0.851853 0.000000 H\n0.000000 0.664830 0.851853 H\n0.367177 0.166523 0.833477 H\n0.166523 0.166523 0.632823 H\n0.166523 0.367177 0.833477 H\n0.367177 0.833477 0.166523 H\n0.166523 0.833477 0.367177 H\n0.166523 0.632823 0.166523 H\n0.632823 0.166523 0.166523 H\n0.833477 0.166523 0.367177 H\n0.833477 0.367177 0.166523 H\n0.632823 0.833477 0.833477 H\n0.833477 0.833477 0.632823 H\n0.833477 0.632823 0.833477 H\n0.632823 0.833477 0.166523 H\n0.833477 0.833477 0.367177 H\n0.833477 0.632823 0.166523 H\n0.632823 0.166523 0.833477 H\n0.833477 0.166523 0.632823 H\n0.833477 0.367177 0.833477 H\n0.367177 0.833477 0.833477 H\n0.166523 0.833477 0.632823 H\n0.166523 0.632823 0.833477 H\n0.367177 0.166523 0.166523 H\n0.166523 0.166523 0.367177 H\n0.166523 0.367177 0.166523 H\n0.500000 0.500000 0.776189 Pb\n0.500000 0.223811 0.500000 Pb\n0.223811 0.500000 0.500000 Pb\n0.500000 0.500000 0.223811 Pb\n0.500000 0.776189 0.500000 Pb\n0.776189 0.500000 0.500000 Pb\n0.303835 0.303835 0.696165 Pb\n0.303835 0.696165 0.303835 Pb\n0.696165 0.303835 0.303835 Pb\n0.696165 0.696165 0.696165 Pb\n0.696165 0.696165 0.303835 Pb\n0.696165 0.303835 0.696165 Pb\n0.303835 0.696165 0.696165 Pb\n0.303835 0.303835 0.303835 Pb\n0.000000 0.500000 0.724833 Pb\n0.500000 0.275167 0.000000 Pb\n0.275167 0.000000 0.500000 Pb\n0.000000 0.275167 0.500000 Pb\n0.500000 0.000000 0.724833 Pb\n0.275167 0.500000 0.000000 Pb\n0.000000 0.500000 0.275167 Pb\n0.500000 0.724833 0.000000 Pb\n0.000000 0.724833 0.500000 Pb\n0.500000 0.000000 0.275167 Pb\n0.724833 0.000000 0.500000 Pb\n0.724833 0.500000 0.000000 Pb\n0.120827 0.120827 0.879173 Cl\n0.120827 0.879173 0.120827 Cl\n0.879173 0.120827 0.120827 Cl\n0.879173 0.879173 0.879173 Cl\n0.879173 0.879173 0.120827 Cl\n0.879173 0.120827 0.879173 Cl\n0.120827 0.879173 0.879173 Cl\n0.120827 0.120827 0.120827 Cl\n0.121266 0.385689 0.614311 Cl\n0.385689 0.385689 0.878734 Cl\n0.385689 0.121266 0.614311 Cl\n0.121266 0.614311 0.385689 Cl\n0.385689 0.614311 0.121266 Cl\n0.385689 0.878734 0.385689 Cl\n0.878734 0.385689 0.385689 Cl\n0.614311 0.385689 0.121266 Cl\n0.614311 0.121266 0.385689 Cl\n0.878734 0.614311 0.614311 Cl\n0.614311 0.614311 0.878734 Cl\n0.614311 0.878734 0.614311 Cl\n0.878734 0.614311 0.385689 Cl\n0.614311 0.614311 0.121266 Cl\n0.614311 0.878734 0.385689 Cl\n0.878734 0.385689 0.614311 Cl\n0.614311 0.385689 0.878734 Cl\n0.614311 0.121266 0.614311 Cl\n0.121266 0.614311 0.614311 Cl\n0.385689 0.614311 0.878734 Cl\n0.385689 0.878734 0.614311 Cl\n0.121266 0.385689 0.385689 Cl\n0.385689 0.385689 0.121266 Cl\n0.385689 0.121266 0.385689 Cl\n0.000000 0.332271 0.000000 Cl\n0.332271 0.000000 0.000000 Cl\n0.000000 0.000000 0.667729 Cl\n0.000000 0.667729 0.000000 Cl\n0.000000 0.000000 0.332271 Cl\n0.667729 0.000000 0.000000 Cl\n0.132789 0.500000 0.867211 Cl\n0.500000 0.132789 0.867211 Cl\n0.132789 0.132789 0.500000 Cl\n0.132789 0.500000 0.132789 Cl\n0.500000 0.867211 0.132789 Cl\n0.132789 0.867211 0.500000 Cl\n0.867211 0.500000 0.132789 Cl\n0.500000 0.132789 0.132789 Cl\n0.867211 0.132789 0.500000 Cl\n0.867211 0.500000 0.867211 Cl\n0.500000 0.867211 0.867211 Cl\n0.867211 0.867211 0.500000 Cl\n0.331710 0.500000 0.668290 Cl\n0.500000 0.331710 0.668290 Cl\n0.331710 0.331710 0.500000 Cl\n0.331710 0.500000 0.331710 Cl\n0.500000 0.668290 0.331710 Cl\n0.331710 0.668290 0.500000 Cl\n0.668290 0.500000 0.331710 Cl\n0.500000 0.331710 0.331710 Cl\n0.668290 0.331710 0.500000 Cl\n0.668290 0.500000 0.668290 Cl\n0.500000 0.668290 0.668290 Cl\n0.668290 0.668290 0.500000 Cl\n0.211769 0.330797 0.000000 O\n0.330797 0.000000 0.788231 O\n0.000000 0.211769 0.669203 O\n0.211769 0.000000 0.669203 O\n0.330797 0.211769 0.000000 O\n0.000000 0.330797 0.788231 O\n0.211769 0.669203 0.000000 O\n0.330797 0.000000 0.211769 O\n0.000000 0.788231 0.330797 O\n0.211769 0.000000 0.330797 O\n0.330797 0.788231 0.000000 O\n0.000000 0.669203 0.211769 O\n0.788231 0.330797 0.000000 O\n0.669203 0.000000 0.211769 O\n0.000000 0.211769 0.330797 O\n0.788231 0.000000 0.330797 O\n0.669203 0.211769 0.000000 O\n0.000000 0.330797 0.211769 O\n0.788231 0.669203 0.000000 O\n0.669203 0.000000 0.788231 O\n0.000000 0.788231 0.669203 O\n0.788231 0.000000 0.669203 O\n0.669203 0.788231 0.000000 O\n0.000000 0.669203 0.788231 O\n0.309608 0.186196 0.813804 O\n0.186196 0.186196 0.690392 O\n0.186196 0.309608 0.813804 O\n0.309608 0.813804 0.186196 O\n0.186196 0.813804 0.309608 O\n0.186196 0.690392 0.186196 O\n0.690392 0.186196 0.186196 O\n0.813804 0.186196 0.309608 O\n0.813804 0.309608 0.186196 O\n0.690392 0.813804 0.813804 O\n0.813804 0.813804 0.690392 O\n0.813804 0.690392 0.813804 O\n0.690392 0.813804 0.186196 O\n0.813804 0.813804 0.309608 O\n0.813804 0.690392 0.186196 O\n0.690392 0.186196 0.813804 O\n0.813804 0.186196 0.690392 O\n0.813804 0.309608 0.813804 O\n0.309608 0.813804 0.813804 O\n0.186196 0.813804 0.690392 O\n0.186196 0.690392 0.813804 O\n0.309608 0.186196 0.186196 O\n0.186196 0.186196 0.309608 O\n0.186196 0.309608 0.186196 O\n",
"nsites": 218,
"nelements": 7,
"elements": [
"K",
"Cu",
"Ag",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-H-K-O-Pb",
"density": 4.88288013812943,
"density_atomic": 0.058613677495429624,
"volume": 3719.2684253090665,
"volume_molar": 10.274292652034287,
"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
"formula_reduced": "KCu24Ag9H48Pb26(Cl31O24)2",
"formula_anonymous": "AB9C24D26E48F48G62",
"energy": -1006.87757506,
"energy_per_atom": -4.6187044727522935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9840801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-1200682",
"created_at": "2022-09-04T14:39:17.011281Z",
"structure_string": "Ag4 H72 C16 S16 Br4 N32 O4\n1.0\n6.538792 0.000000 0.000000\n0.000000 11.659426 0.000000\n-2.972060 0.000000 25.383312\nAg H C S Br N O\n4 72 16 16 4 32 4\ndirect\n0.621471 0.119981 0.991074 Ag\n0.378529 0.619981 0.508926 Ag\n0.378529 0.880019 0.008926 Ag\n0.621471 0.380020 0.491074 Ag\n0.059630 0.138581 0.870296 H\n0.940370 0.638581 0.629704 H\n0.940370 0.861419 0.129704 H\n0.059630 0.361419 0.370296 H\n0.263002 0.176152 0.919758 H\n0.736998 0.676152 0.580242 H\n0.736998 0.823848 0.080242 H\n0.263002 0.323848 0.419758 H\n0.062774 0.977501 0.824303 H\n0.937226 0.477501 0.675697 H\n0.937226 0.022499 0.175697 H\n0.062774 0.522499 0.324303 H\n0.265838 0.876793 0.836778 H\n0.734162 0.376793 0.663222 H\n0.734162 0.123207 0.163222 H\n0.265838 0.623207 0.336778 H\n0.887041 0.406821 0.910970 H\n0.112959 0.906821 0.589030 H\n0.112959 0.593179 0.089030 H\n0.887041 0.093179 0.410970 H\n0.875236 0.325246 0.968360 H\n0.124764 0.825246 0.531640 H\n0.124764 0.674754 0.031640 H\n0.875236 0.174754 0.468360 H\n0.598304 0.469524 0.861926 H\n0.401696 0.969524 0.638074 H\n0.401696 0.530476 0.138074 H\n0.598304 0.030476 0.361926 H\n0.355294 0.434825 0.879512 H\n0.644706 0.934825 0.620488 H\n0.644706 0.565175 0.120488 H\n0.355294 0.065175 0.379512 H\n0.186162 0.332463 0.134307 H\n0.813838 0.832463 0.365693 H\n0.813838 0.667537 0.865693 H\n0.186162 0.167537 0.634307 H\n0.294501 0.218756 0.101963 H\n0.705499 0.718756 0.398037 H\n0.705499 0.781244 0.898037 H\n0.294501 0.281244 0.601963 H\n0.851062 0.382212 0.110308 H\n0.148938 0.882212 0.389692 H\n0.148938 0.617788 0.889692 H\n0.851062 0.117788 0.610308 H\n0.703937 0.316555 0.055924 H\n0.296063 0.816555 0.444076 H\n0.296063 0.683445 0.944076 H\n0.703937 0.183445 0.555924 H\n0.330426 0.436710 0.770871 H\n0.669574 0.936710 0.729129 H\n0.669574 0.563290 0.229129 H\n0.330426 0.063290 0.270871 H\n0.580007 0.418558 0.753818 H\n0.419993 0.918558 0.746182 H\n0.419993 0.581442 0.246182 H\n0.580007 0.081442 0.253818 H\n0.104846 0.286015 0.764247 H\n0.895154 0.786015 0.735753 H\n0.895154 0.713985 0.235753 H\n0.104846 0.213985 0.264247 H\n0.164967 0.157901 0.733230 H\n0.835033 0.657901 0.766770 H\n0.835033 0.842099 0.266770 H\n0.164967 0.342099 0.233230 H\n0.715441 0.067195 0.845449 H\n0.284559 0.567195 0.654551 H\n0.284559 0.932805 0.154551 H\n0.715441 0.432805 0.345449 H\n0.742862 0.130484 0.792043 H\n0.257138 0.630484 0.707957 H\n0.257138 0.869516 0.207957 H\n0.742862 0.369516 0.292043 H\n0.290622 0.021528 0.882554 C\n0.709378 0.521528 0.617446 C\n0.709378 0.978472 0.117446 C\n0.290622 0.478472 0.382554 C\n0.597637 0.380061 0.931510 C\n0.402363 0.880061 0.568490 C\n0.402363 0.619939 0.068490 C\n0.597637 0.119939 0.431510 C\n0.998116 0.255835 0.073528 C\n0.001884 0.755835 0.426472 C\n0.001884 0.744165 0.926472 C\n0.998116 0.244165 0.573528 C\n0.394985 0.278418 0.740184 C\n0.605015 0.778418 0.759816 C\n0.605015 0.721582 0.259816 C\n0.394985 0.221582 0.240184 C\n0.521846 0.978232 0.917080 S\n0.478154 0.478232 0.582920 S\n0.478154 0.021768 0.082920 S\n0.521846 0.521768 0.417080 S\n0.442798 0.320118 0.974196 S\n0.557202 0.820118 0.525804 S\n0.557202 0.679882 0.025804 S\n0.442798 0.179882 0.474196 S\n0.993710 0.155010 0.024644 S\n0.006290 0.655010 0.475356 S\n0.006290 0.844990 0.975356 S\n0.993710 0.344990 0.524644 S\n0.573099 0.197788 0.712706 S\n0.426901 0.697788 0.787294 S\n0.426901 0.802212 0.287294 S\n0.573099 0.302212 0.212706 S\n0.987266 0.476146 0.821864 Br\n0.012734 0.976146 0.678136 Br\n0.012734 0.523854 0.178136 Br\n0.987266 0.023854 0.321864 Br\n0.198063 0.119990 0.891870 N\n0.801937 0.619990 0.608130 N\n0.801937 0.880010 0.108130 N\n0.198063 0.380010 0.391870 N\n0.202021 0.954111 0.843849 N\n0.797979 0.454111 0.656151 N\n0.797979 0.045889 0.156151 N\n0.202021 0.545889 0.343849 N\n0.803388 0.376476 0.939486 N\n0.196612 0.876476 0.560514 N\n0.196612 0.623524 0.060514 N\n0.803388 0.123524 0.439486 N\n0.510514 0.436774 0.888822 N\n0.489486 0.936774 0.611178 N\n0.489486 0.563226 0.111178 N\n0.510514 0.063226 0.388822 N\n0.174492 0.272597 0.105046 N\n0.825508 0.772597 0.394954 N\n0.825508 0.727403 0.894954 N\n0.174492 0.227403 0.605046 N\n0.835011 0.320123 0.081821 N\n0.164989 0.820123 0.418179 N\n0.164989 0.679877 0.918179 N\n0.835011 0.179877 0.581821 N\n0.436868 0.386891 0.755507 N\n0.563132 0.886891 0.744493 N\n0.563132 0.613109 0.244493 N\n0.436868 0.113109 0.255507 N\n0.207758 0.237372 0.746897 N\n0.792242 0.737372 0.753103 N\n0.792242 0.762628 0.253103 N\n0.207758 0.262628 0.246897 N\n0.819540 0.094541 0.823561 O\n0.180460 0.594541 0.676439 O\n0.180460 0.905459 0.176439 O\n0.819540 0.405459 0.323561 O\n",
"nsites": 148,
"nelements": 7,
"elements": [
"Ag",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-C-H-N-O-S",
"density": 1.7514063772210937,
"density_atomic": 0.07647838959813409,
"volume": 1935.1871918026225,
"volume_molar": 7.874303828367913,
"formula_full": "Ag4 H72 C16 S16 Br4 N32 O4",
"formula_reduced": "AgH18C4S4BrN8O",
"formula_anonymous": "ABCD4E4F8G18",
"energy": -833.02591981,
"energy_per_atom": -5.62855351222973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -808.54191981,
"band_gap": 3.103,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0661085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.602000Z",
"spacegroup": 14
},
{
"id": "mp-605172",
"created_at": "2022-09-04T14:39:25.493187Z",
"structure_string": "Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.2591566496312168,
"density_atomic": 0.07054986956773857,
"volume": 1247.344616498641,
"volume_molar": 8.536005519071631,
"formula_full": "Cu6 As4 H32 C32 Br6 N4 O4",
"formula_reduced": "Cu3As2H16C16Br3(NO)2",
"formula_anonymous": "A2B2C2D3E3F16G16",
"energy": -528.79740707,
"energy_per_atom": -6.009061443977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.40140707,
"band_gap": 2.635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.085000Z",
"spacegroup": 2
},
{
"id": "mp-1198245",
"created_at": "2022-09-04T14:40:40.820615Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.790007 0.000000 0.000000\n0.445033 10.186140 0.000000\n4.698334 3.812292 11.273994\nGa Si Bi H C N Cl\n1 6 1 54 18 4 4\ndirect\n0.991993 0.688859 0.218884 Ga\n0.559310 0.225115 0.870037 Si\n0.354104 0.559117 0.814587 Si\n0.651542 0.611630 0.850945 Si\n0.549809 0.087282 0.273945 Si\n0.279991 0.288899 0.468200 Si\n0.115626 0.076532 0.407418 Si\n0.370390 0.352830 0.121745 Bi\n0.393443 0.030374 0.041656 H\n0.448679 0.995755 0.906179 H\n0.306410 0.107250 0.939947 H\n0.830517 0.228708 0.831281 H\n0.754236 0.067971 0.841688 H\n0.730133 0.106064 0.972374 H\n0.488354 0.325029 0.693993 H\n0.633653 0.214774 0.668140 H\n0.671635 0.386234 0.662552 H\n0.253313 0.313189 0.869691 H\n0.132457 0.438432 0.832626 H\n0.144486 0.395109 0.973846 H\n0.489630 0.713471 0.606249 H\n0.319883 0.637497 0.624424 H\n0.476947 0.539734 0.608606 H\n0.270386 0.710336 0.945988 H\n0.148434 0.701253 0.875216 H\n0.314315 0.809786 0.794079 H\n0.843276 0.440772 0.841317 H\n0.920284 0.614967 0.771329 H\n0.847247 0.534730 0.696108 H\n0.655977 0.788626 0.661493 H\n0.752192 0.848856 0.732829 H\n0.557031 0.845562 0.785530 H\n0.542410 0.673859 0.038350 H\n0.737855 0.696408 0.978370 H\n0.651924 0.529008 0.058607 H\n0.428483 0.863623 0.297751 H\n0.624409 0.868068 0.237345 H\n0.527494 0.953920 0.145579 H\n0.709571 0.251346 0.075581 H\n0.811771 0.133549 0.145882 H\n0.746414 0.279180 0.193633 H\n0.584937 0.118704 0.448740 H\n0.656357 0.964842 0.418973 H\n0.463460 0.968689 0.491923 H\n0.554964 0.341747 0.363306 H\n0.473157 0.444349 0.455783 H\n0.457280 0.485496 0.316045 H\n0.161194 0.101577 0.662838 H\n0.262425 0.231798 0.674969 H\n0.356588 0.102919 0.615671 H\n0.098776 0.457395 0.418971 H\n0.164488 0.488410 0.521248 H\n0.026193 0.352081 0.570931 H\n0.074535 0.182465 0.217673 H\n0.996334 0.009591 0.291833 H\n0.187382 0.038744 0.209623 H\n0.242382 0.857001 0.443122 H\n0.048299 0.824994 0.503484 H\n0.138671 0.888340 0.578767 H\n0.942804 0.129038 0.588743 H\n0.851693 0.057405 0.519949 H\n0.917308 0.235730 0.457751 H\n0.412692 0.077815 0.947019 C\n0.734730 0.152009 0.881280 C\n0.590354 0.295733 0.708768 C\n0.209334 0.411214 0.879399 C\n0.417919 0.616543 0.648273 C\n0.265818 0.709200 0.861817 C\n0.831435 0.542422 0.783472 C\n0.651188 0.789682 0.748365 C\n0.642549 0.627937 0.995410 C\n0.529611 0.929130 0.234835 C\n0.719111 0.199257 0.161666 C\n0.563715 0.030619 0.423291 C\n0.458501 0.398760 0.392894 C\n0.264707 0.168743 0.618493 C\n0.126921 0.406195 0.496696 C\n0.094328 0.078553 0.267507 C\n0.139516 0.895147 0.491000 C\n0.941993 0.131836 0.502442 C\n0.500217 0.358811 0.937906 N\n0.498752 0.502452 0.871453 N\n0.398509 0.193489 0.271780 N\n0.269432 0.194497 0.372240 N\n0.844303 0.695089 0.395582 Cl\n0.951108 0.858998 0.080312 Cl\n0.955449 0.484493 0.200871 Cl\n0.226136 0.708330 0.199385 Cl\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Ga",
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.3524485477812396,
"density_atomic": 0.07827304506763309,
"volume": 1124.269535239905,
"volume_molar": 7.6937606743119185,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"energy": -453.7926943400001,
"energy_per_atom": -5.156735162954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.33669434000007,
"band_gap": 1.3898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0982083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.751000Z",
"spacegroup": 1
},
{
"id": "mp-1201753",
"created_at": "2022-09-04T14:39:27.014562Z",
"structure_string": "Zn2 Co2 H44 C10 N20 Cl8 O12\n1.0\n7.832440 0.000000 0.000000\n-2.266310 12.093328 0.000000\n-3.243722 -5.007650 12.585479\nZn Co H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.952659 0.717593 0.298528 Zn\n0.047341 0.282407 0.701472 Zn\n0.460355 0.767068 0.744662 Co\n0.539645 0.232932 0.255338 Co\n0.445079 0.631668 0.060331 H\n0.554921 0.368332 0.939669 H\n0.280709 0.547598 0.936740 H\n0.719291 0.452402 0.063260 H\n0.665751 0.840967 0.974099 H\n0.334249 0.159033 0.025901 H\n0.665425 0.793570 0.081680 H\n0.334575 0.206430 0.918320 H\n0.023780 0.692320 0.761974 H\n0.976220 0.307680 0.238026 H\n0.979358 0.552543 0.771665 H\n0.020642 0.447457 0.228335 H\n0.704129 0.463433 0.778857 H\n0.295871 0.536567 0.221143 H\n0.524190 0.529396 0.766746 H\n0.475810 0.470604 0.233254 H\n0.648278 0.004768 0.732981 H\n0.351722 0.995232 0.267019 H\n0.765658 0.151778 0.819887 H\n0.234342 0.848222 0.180113 H\n0.724565 0.090063 0.047490 H\n0.275435 0.909937 0.952510 H\n0.799588 0.200169 0.003084 H\n0.200412 0.799831 0.996916 H\n0.385806 0.854682 0.443168 H\n0.614194 0.145318 0.556832 H\n0.537481 0.784927 0.390538 H\n0.462519 0.215073 0.609462 H\n0.717425 0.724836 0.621298 H\n0.282575 0.275164 0.378702 H\n0.727134 0.704038 0.491663 H\n0.272866 0.295962 0.508337 H\n0.300712 0.907879 0.623407 H\n0.699288 0.092121 0.376593 H\n0.147791 0.998159 0.629325 H\n0.852209 0.001841 0.370675 H\n0.985357 0.911380 0.814619 H\n0.014643 0.088620 0.185381 H\n0.975665 0.001770 0.741621 H\n0.024335 0.998230 0.258379 H\n0.219079 0.624073 0.555768 H\n0.780921 0.375927 0.444232 H\n0.228076 0.544761 0.624449 H\n0.771924 0.455239 0.375551 H\n0.464813 0.691404 0.939587 C\n0.535187 0.308596 0.060413 C\n0.762286 0.624739 0.761324 C\n0.237714 0.375261 0.238676 C\n0.691220 0.030641 0.888983 C\n0.308780 0.969359 0.111017 C\n0.553364 0.800030 0.544373 C\n0.446636 0.199970 0.455627 C\n0.164273 0.906920 0.730491 C\n0.835727 0.093080 0.269509 C\n0.380973 0.623341 0.984659 N\n0.619027 0.376659 0.015341 N\n0.617452 0.779266 0.003151 N\n0.382548 0.220734 0.996849 N\n0.939154 0.626874 0.773045 N\n0.060846 0.373126 0.226955 N\n0.651371 0.528005 0.762745 N\n0.348629 0.471995 0.237255 N\n0.708130 0.065691 0.808508 N\n0.291870 0.934309 0.191492 N\n0.764106 0.111907 0.989840 N\n0.235894 0.888093 0.010160 N\n0.490785 0.816854 0.453203 N\n0.509215 0.183146 0.546797 N\n0.681887 0.742044 0.553177 N\n0.318113 0.257956 0.446823 N\n0.209868 0.943076 0.656596 N\n0.790132 0.056924 0.343404 N\n0.050122 0.957841 0.778420 N\n0.949878 0.042159 0.221580 N\n0.118095 0.911778 0.389421 Cl\n0.881905 0.088222 0.610579 Cl\n0.974808 0.619474 0.415865 Cl\n0.025192 0.380526 0.584135 Cl\n0.651371 0.710850 0.233571 Cl\n0.348629 0.289150 0.766429 Cl\n0.061958 0.631205 0.164594 Cl\n0.938042 0.368795 0.835406 Cl\n0.397140 0.672527 0.841588 O\n0.602860 0.327473 0.158412 O\n0.706575 0.712510 0.748895 O\n0.293425 0.287490 0.251105 O\n0.616379 0.923209 0.874016 O\n0.383621 0.076791 0.125984 O\n0.493311 0.841255 0.623083 O\n0.506689 0.158745 0.376917 O\n0.227649 0.829718 0.760110 O\n0.772351 0.170282 0.239890 O\n0.301160 0.613110 0.615002 O\n0.698840 0.386890 0.384998 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Zn",
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-Zn",
"density": 1.6282109023695632,
"density_atomic": 0.08220787411403685,
"volume": 1192.099918118022,
"volume_molar": 7.3255035784604114,
"formula_full": "Zn2 Co2 H44 C10 N20 Cl8 O12",
"formula_reduced": "ZnCoH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -581.4093347700001,
"energy_per_atom": -5.932748313979593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.75733477,
"band_gap": 3.2584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1177751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.955000Z",
"spacegroup": 2
},
{
"id": "mp-721086",
"created_at": "2022-09-04T14:40:24.688612Z",
"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n7.627932 0.000000 0.000000\n-2.894884 -8.886093 0.000000\n-3.187426 0.202329 -9.025989\nLi Cu P H C N O\n2 1 6 20 2 6 22\ndirect\n0.173786 0.941032 0.848616 Li\n0.826214 0.058968 0.151384 Li\n0.500000 0.500000 0.500000 Cu\n0.326299 0.201621 0.655451 P\n0.673701 0.798379 0.344549 P\n0.569571 0.003197 0.797104 P\n0.430429 0.996803 0.202896 P\n0.723517 0.820114 0.656076 P\n0.276483 0.179886 0.343924 P\n0.859129 0.709206 0.953496 H\n0.140871 0.290794 0.046504 H\n0.190778 0.274087 0.883902 H\n0.809222 0.725913 0.116098 H\n0.678763 0.509545 0.235344 H\n0.321237 0.490455 0.764656 H\n0.633540 0.331563 0.164618 H\n0.366460 0.668437 0.835382 H\n0.721918 0.308449 0.955788 H\n0.278082 0.691551 0.044212 H\n0.795589 0.464916 0.855699 H\n0.204411 0.535084 0.144301 H\n0.795137 0.228568 0.410590 H\n0.204863 0.771432 0.589410 H\n0.078498 0.803321 0.430745 H\n0.921502 0.196679 0.569255 H\n0.163019 0.597182 0.397133 H\n0.836981 0.402818 0.602867 H\n0.100551 0.424987 0.368980 H\n0.899449 0.575013 0.631020 H\n0.757700 0.508505 0.050721 C\n0.242300 0.491495 0.949279 C\n0.812460 0.658614 0.039053 N\n0.187540 0.341386 0.960947 N\n0.302306 0.554857 0.836240 N\n0.697694 0.445143 0.163760 N\n0.765987 0.421756 0.950128 N\n0.234013 0.578244 0.049872 N\n0.805761 0.864235 0.254292 O\n0.194239 0.135765 0.745708 O\n0.383109 0.370913 0.641742 O\n0.616891 0.629087 0.358258 O\n0.526024 0.156291 0.717958 O\n0.473976 0.843709 0.282042 O\n0.779414 0.878406 0.506954 O\n0.220586 0.121594 0.493046 O\n0.379729 0.883820 0.788423 O\n0.620271 0.116180 0.211577 O\n0.271760 0.949754 0.059153 O\n0.728240 0.050246 0.940847 O\n0.658176 0.962410 0.678659 O\n0.341824 0.037590 0.321341 O\n0.095119 0.187557 0.223356 O\n0.904881 0.812443 0.776644 O\n0.453735 0.317644 0.379205 O\n0.546265 0.682356 0.620795 O\n0.105919 0.722090 0.497414 O\n0.894081 0.277910 0.502586 O\n0.186727 0.519049 0.346836 O\n0.813273 0.480951 0.653164 O\n",
"nsites": 59,
"nelements": 7,
"elements": [
"Li",
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-Li-N-O-P",
"density": 2.017923134669542,
"density_atomic": 0.09643607915131562,
"volume": 611.804218081331,
"volume_molar": 6.244696811605953,
"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
"formula_anonymous": "AB2C2D6E6F20G22",
"energy": -378.28981228,
"energy_per_atom": -6.411691733559322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.00981228,
"band_gap": 0.4524,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0149838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 2
},
{
"id": "mp-1218668",
"created_at": "2022-09-04T14:41:24.655153Z",
"structure_string": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20\n1.0\n3.770482 0.000000 0.000000\n0.000000 11.629246 0.000000\n0.000000 0.000000 12.131666\nSr Ca Y Ti Cu Hg O\n6 1 2 1 6 2 20\ndirect\n0.500000 0.000000 0.774672 Sr\n0.500000 0.337556 0.795305 Sr\n0.500000 0.662444 0.795305 Sr\n0.500000 0.000000 0.225328 Sr\n0.500000 0.337556 0.204695 Sr\n0.500000 0.662444 0.204695 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.332072 0.500000 Y\n0.500000 0.667928 0.500000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.833477 0.633526 Cu\n0.000000 0.166523 0.633526 Cu\n0.000000 0.500000 0.635660 Cu\n0.000000 0.833477 0.366474 Cu\n0.000000 0.166523 0.366474 Cu\n0.000000 0.500000 0.364340 Cu\n0.000000 0.830976 0.000000 Hg\n0.000000 0.169024 0.000000 Hg\n0.000000 0.000000 0.631204 O\n0.000000 0.333738 0.622940 O\n0.000000 0.666262 0.622940 O\n0.500000 0.827874 0.624154 O\n0.500000 0.172126 0.624154 O\n0.500000 0.500000 0.620923 O\n0.000000 0.000000 0.368796 O\n0.000000 0.333738 0.377060 O\n0.000000 0.666262 0.377060 O\n0.500000 0.827874 0.375846 O\n0.500000 0.172126 0.375846 O\n0.500000 0.500000 0.379077 O\n0.000000 0.835465 0.832803 O\n0.000000 0.164535 0.832803 O\n0.000000 0.500000 0.844771 O\n0.000000 0.835465 0.167197 O\n0.000000 0.164535 0.167197 O\n0.000000 0.500000 0.155229 O\n0.500000 0.386503 0.000000 O\n0.500000 0.613497 0.000000 O\n",
"nsites": 38,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Y",
"Ti",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ca-Cu-Hg-O-Sr-Ti-Y",
"density": 5.912103300903352,
"density_atomic": 0.07143560417097551,
"volume": 531.9476252913041,
"volume_molar": 8.430167043294656,
"formula_full": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20",
"formula_reduced": "Sr6CaY2TiCu6(HgO10)2",
"formula_anonymous": "ABC2D2E6F6G20",
"energy": -245.39304463,
"energy_per_atom": -6.457711700789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.65304463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.250000Z",
"spacegroup": 47
},
{
"id": "mp-1197223",
"created_at": "2022-09-04T14:42:20.083955Z",
"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
"nsites": 45,
"nelements": 7,
"elements": [
"Na",
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 2.3050026179839556,
"density_atomic": 0.10317664466396682,
"volume": 436.14521626051385,
"volume_molar": 5.836728631381012,
"formula_full": "Na4 Zn1 P4 H16 C2 N2 O16",
"formula_reduced": "Na4ZnP4H16C2(NO8)2",
"formula_anonymous": "AB2C2D4E4F16G16",
"energy": -267.63307427,
"energy_per_atom": -5.947401650444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.91907427000004,
"band_gap": 4.598199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.596000Z",
"spacegroup": 2
},
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"K",
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
"energy_per_atom": -7.3102127144318185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.29871887,
"band_gap": 3.0954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 0.669481 H\n0.876541 0.668254 0.830519 H\n0.925000 0.182861 0.561744 H\n0.575000 0.682861 0.938256 H\n0.425000 0.817139 0.438256 H\n0.075000 0.317139 0.061744 H\n0.075000 0.817139 0.438256 H\n0.425000 0.317139 0.061744 H\n0.575000 0.182861 0.561744 H\n0.925000 0.682861 0.938256 H\n0.937373 0.551299 0.622014 H\n0.562627 0.051299 0.877986 H\n0.437373 0.448701 0.377986 H\n0.062627 0.948701 0.122014 H\n0.062627 0.448701 0.377986 H\n0.437373 0.948701 0.122014 H\n0.562627 0.551299 0.622014 H\n0.937373 0.051299 0.877986 H\n0.927859 0.658633 0.552269 H\n0.572141 0.158633 0.947731 H\n0.427859 0.341367 0.447731 H\n0.072141 0.841367 0.052269 H\n0.072141 0.341367 0.447731 H\n0.427859 0.841367 0.052269 H\n0.572141 0.658633 0.552269 H\n0.927859 0.158633 0.947731 H\n0.872708 0.661180 0.658371 H\n0.627292 0.161180 0.841629 H\n0.372708 0.338820 0.341629 H\n0.127292 0.838820 0.158371 H\n0.127292 0.338820 0.341629 H\n0.372708 0.838820 0.158371 H\n0.627292 0.661180 0.658371 H\n0.872708 0.161180 0.841629 H\n0.682476 0.407199 0.449425 H\n0.817524 0.907199 0.050575 H\n0.182476 0.592801 0.550575 H\n0.317524 0.092801 0.949425 H\n0.317524 0.592801 0.550575 H\n0.182476 0.092801 0.949425 H\n0.817524 0.407199 0.449425 H\n0.682476 0.907199 0.050575 H\n0.963351 0.967432 0.296231 H\n0.536649 0.467432 0.203769 H\n0.463351 0.032568 0.703769 H\n0.036649 0.532568 0.796231 H\n0.036649 0.032568 0.703769 H\n0.463351 0.532568 0.796231 H\n0.536649 0.967432 0.296231 H\n0.963351 0.467432 0.203769 H\n0.845724 0.909993 0.323309 H\n0.654276 0.409993 0.176691 H\n0.345724 0.090007 0.676691 H\n0.154276 0.590007 0.823309 H\n0.154276 0.090007 0.676691 H\n0.345724 0.590007 0.823309 H\n0.654276 0.909993 0.323309 H\n0.845724 0.409993 0.176691 H\n0.855500 0.987843 0.229263 H\n0.644500 0.487843 0.270737 H\n0.355500 0.012157 0.770737 H\n0.144500 0.512157 0.729263 H\n0.144500 0.012157 0.770737 H\n0.355500 0.512157 0.729263 H\n0.644500 0.987843 0.229263 H\n0.855500 0.487843 0.270737 H\n0.992881 0.137348 0.320480 H\n0.507119 0.637348 0.179520 H\n0.492881 0.862652 0.679520 H\n0.007119 0.362652 0.820480 H\n0.007119 0.862652 0.679520 H\n0.492881 0.362652 0.820480 H\n0.507119 0.137348 0.320480 H\n0.992881 0.637348 0.179520 H\n0.888656 0.173834 0.253648 H\n0.611344 0.673834 0.246352 H\n0.388656 0.826166 0.746352 H\n0.111344 0.326166 0.753648 H\n0.111344 0.826166 0.746352 H\n0.388656 0.326166 0.753648 H\n0.611344 0.173834 0.253648 H\n0.888656 0.673834 0.246352 H\n0.895356 0.215944 0.363702 H\n0.604644 0.715944 0.136298 H\n0.395356 0.784056 0.636298 H\n0.104644 0.284056 0.863702 H\n0.104644 0.784056 0.636298 H\n0.395356 0.284056 0.863702 H\n0.604644 0.215944 0.363702 H\n0.895356 0.715944 0.136298 H\n0.846346 0.856404 0.503059 H\n0.653654 0.356404 0.996941 H\n0.346346 0.143596 0.496941 H\n0.153654 0.643596 0.003059 H\n0.153654 0.143596 0.496941 H\n0.346346 0.643596 0.003059 H\n0.653654 0.856404 0.503059 H\n0.846346 0.356404 0.996941 H\n0.909313 0.972599 0.483721 H\n0.590687 0.472599 0.016279 H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
"nelements": 7,
"elements": [
"Sn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
"energy_per_atom": -5.1899219728846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.75577036,
"band_gap": 3.4304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
},
{
"id": "mp-1199171",
"created_at": "2022-09-04T14:40:14.398677Z",
"structure_string": "Co1 H24 C4 S4 N8 Cl2 O8\n1.0\n8.595304 0.000000 0.000000\n3.811151 8.139161 0.000000\n2.103844 1.740007 8.729102\nCo H C S N Cl O\n1 24 4 4 8 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.601060 0.606802 0.385459 H\n0.398940 0.393198 0.614541 H\n0.733472 0.386279 0.407062 H\n0.266528 0.613721 0.592938 H\n0.823594 0.539908 0.297945 H\n0.176406 0.460092 0.702055 H\n0.825410 0.376230 0.977884 H\n0.174590 0.623770 0.022116 H\n0.668417 0.198744 0.133283 H\n0.331583 0.801256 0.866717 H\n0.813859 0.136733 0.250384 H\n0.186141 0.863267 0.749616 H\n0.647553 0.767529 0.588155 H\n0.352447 0.232471 0.411845 H\n0.768711 0.689164 0.746985 H\n0.231289 0.310836 0.253015 H\n0.867774 0.755116 0.555760 H\n0.132226 0.244884 0.444240 H\n0.849759 0.085717 0.710723 H\n0.150241 0.914283 0.289277 H\n0.676186 0.020316 0.958580 H\n0.323814 0.979684 0.041420 H\n0.821923 0.828143 0.961331 H\n0.178077 0.171857 0.038669 H\n0.708124 0.509266 0.331124 C\n0.291876 0.490734 0.668876 C\n0.748147 0.776199 0.636572 C\n0.251853 0.223801 0.363428 C\n0.638551 0.508230 0.163246 S\n0.361449 0.491770 0.836754 S\n0.667503 0.982783 0.669668 S\n0.332497 0.017217 0.330332 S\n0.804451 0.345854 0.095893 N\n0.195549 0.654146 0.904107 N\n0.791875 0.186104 0.138658 N\n0.208125 0.813896 0.861342 N\n0.824185 0.978626 0.754837 N\n0.175815 0.021374 0.245163 N\n0.801804 0.951515 0.917854 N\n0.198196 0.048485 0.082146 N\n0.010453 0.778161 0.217984 Cl\n0.989547 0.221839 0.782016 Cl\n0.482748 0.472546 0.208220 O\n0.517252 0.527454 0.791780 O\n0.639131 0.655490 0.048996 O\n0.360869 0.344510 0.951004 O\n0.508163 0.011256 0.775510 O\n0.491837 0.988744 0.224490 O\n0.669246 0.098958 0.524386 O\n0.330754 0.901042 0.475614 O\n",
"nsites": 51,
"nelements": 7,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-S",
"density": 1.550972041026512,
"density_atomic": 0.08351408495896742,
"volume": 610.6754330728473,
"volume_molar": 7.210928267918915,
"formula_full": "Co1 H24 C4 S4 N8 Cl2 O8",
"formula_reduced": "CoH24C4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8G24",
"energy": -280.54310391,
"energy_per_atom": -5.500845174705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.29310391,
"band_gap": 1.4274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0106835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.607000Z",
"spacegroup": 2
}
]
}