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=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12167",
"results": [
{
"id": "mp-776757",
"created_at": "2022-09-04T14:42:10.428541Z",
"structure_string": "Li4 Co2 Ni3 Sn1 P6 O24\n1.0\n8.407678 0.000000 0.000000\n3.855166 7.591995 0.000000\n3.851370 2.423031 7.196681\nLi Co Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.746667 0.147904 0.352083 Li\n0.294949 0.844388 0.640174 Li\n0.636179 0.294664 0.848210 Li\n0.848948 0.636940 0.297863 Li\n0.016581 0.001162 0.998814 Co\n0.487749 0.503463 0.498840 Co\n0.142939 0.147563 0.145081 Ni\n0.355639 0.355867 0.352533 Ni\n0.646089 0.646847 0.650180 Ni\n0.852756 0.847924 0.851913 Sn\n0.250437 0.542824 0.953508 P\n0.551568 0.954290 0.251668 P\n0.944876 0.248309 0.542910 P\n0.057041 0.744683 0.440883 P\n0.439217 0.055365 0.747438 P\n0.746287 0.440803 0.054433 P\n0.109895 0.303665 0.498552 O\n0.314107 0.515175 0.105643 O\n0.056394 0.910463 0.257832 O\n0.545309 0.101911 0.309861 O\n0.021158 0.809698 0.603222 O\n0.251283 0.595862 0.427289 O\n0.248622 0.075514 0.901785 O\n0.446351 0.240596 0.586396 O\n0.173022 0.398351 0.987629 O\n0.599497 0.424584 0.250727 O\n0.100453 0.752075 0.919518 O\n0.393459 0.004575 0.183727 O\n0.600458 0.015656 0.819508 O\n0.898214 0.246822 0.076967 O\n0.404906 0.565332 0.754921 O\n0.812667 0.601042 0.020638 O\n0.565184 0.757073 0.407492 O\n0.757587 0.915321 0.098751 O\n0.748782 0.406142 0.569978 O\n0.956295 0.178209 0.401855 O\n0.475800 0.895927 0.686029 O\n0.921424 0.096601 0.749889 O\n0.682618 0.477186 0.896581 O\n0.898585 0.676218 0.481678 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Co",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P-Sn",
"density": 3.6518521632165806,
"density_atomic": 0.08707545545777447,
"volume": 459.3716999780405,
"volume_molar": 6.916002596070623,
"formula_full": "Li4 Co2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Co2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -275.03688814,
"energy_per_atom": -6.875922203499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.64988814,
"band_gap": 2.5987000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2733478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.218000Z",
"spacegroup": 1
},
{
"id": "mp-729027",
"created_at": "2022-09-04T14:42:12.909907Z",
"structure_string": "Na1 Mn6 Al3 H42 S2 O38\n1.0\n11.387089 -4.800838 0.000000\n11.387089 4.800838 0.000000\n9.363039 0.000000 8.065193\nNa Mn Al H S O\n1 6 3 42 2 38\ndirect\n0.000000 0.000000 0.000000 Na\n0.166110 0.496349 0.833801 Mn\n0.833801 0.166110 0.496349 Mn\n0.496349 0.833801 0.166110 Mn\n0.833890 0.503651 0.166199 Mn\n0.166199 0.833890 0.503651 Mn\n0.503651 0.166199 0.833890 Mn\n0.835960 0.835960 0.835960 Al\n0.164040 0.164040 0.164040 Al\n0.500000 0.500000 0.500000 Al\n0.039975 0.326259 0.310136 H\n0.310136 0.039975 0.326259 H\n0.326259 0.310136 0.039975 H\n0.960025 0.673741 0.689864 H\n0.689864 0.960025 0.673741 H\n0.673741 0.689864 0.960025 H\n0.007804 0.979084 0.699409 H\n0.699409 0.007804 0.979084 H\n0.979084 0.699409 0.007804 H\n0.992196 0.020916 0.300591 H\n0.300591 0.992196 0.020916 H\n0.020916 0.300591 0.992196 H\n0.362677 0.626551 0.689835 H\n0.689835 0.362677 0.626551 H\n0.626551 0.689835 0.362677 H\n0.637323 0.373449 0.310165 H\n0.310165 0.637323 0.373449 H\n0.373449 0.310165 0.637323 H\n0.470088 0.638009 0.784313 H\n0.784313 0.470088 0.638009 H\n0.638009 0.784313 0.470088 H\n0.529912 0.361991 0.215687 H\n0.215687 0.529912 0.361991 H\n0.361991 0.215687 0.529912 H\n0.348721 0.549673 0.939603 H\n0.939603 0.348721 0.549673 H\n0.549673 0.939603 0.348721 H\n0.651279 0.450327 0.060397 H\n0.060397 0.651279 0.450327 H\n0.450327 0.060397 0.651279 H\n0.209324 0.853954 0.777320 H\n0.777320 0.209324 0.853954 H\n0.853954 0.777320 0.209324 H\n0.790676 0.146046 0.222680 H\n0.222680 0.790676 0.146046 H\n0.146046 0.222680 0.790676 H\n0.199334 0.029864 0.631727 H\n0.631727 0.199334 0.029864 H\n0.029864 0.631727 0.199334 H\n0.800666 0.970136 0.368273 H\n0.368273 0.800666 0.970136 H\n0.970136 0.368273 0.800666 H\n0.295326 0.295326 0.295326 S\n0.704674 0.704674 0.704674 S\n0.659353 0.659353 0.659353 O\n0.340647 0.340647 0.340647 O\n0.113953 0.392313 0.335165 O\n0.335165 0.113953 0.392313 O\n0.392313 0.335165 0.113953 O\n0.886047 0.607687 0.664835 O\n0.664835 0.886047 0.607687 O\n0.607687 0.664835 0.886047 O\n0.000723 0.295033 0.292139 O\n0.292139 0.000723 0.295033 O\n0.295033 0.292139 0.000723 O\n0.999277 0.704967 0.707861 O\n0.707861 0.999277 0.704967 O\n0.704967 0.707861 0.999277 O\n0.965162 0.964655 0.667800 O\n0.667800 0.965162 0.964655 O\n0.964655 0.667800 0.965162 O\n0.034838 0.035345 0.332200 O\n0.332200 0.034838 0.035345 O\n0.035345 0.332200 0.034838 O\n0.334080 0.621447 0.636709 O\n0.636709 0.334080 0.621447 O\n0.621447 0.636709 0.334080 O\n0.665920 0.378553 0.363291 O\n0.363291 0.665920 0.378553 O\n0.378553 0.363291 0.665920 O\n0.363987 0.640914 0.828281 O\n0.828281 0.363987 0.640914 O\n0.640914 0.828281 0.363987 O\n0.636013 0.359086 0.171719 O\n0.171719 0.636013 0.359086 O\n0.359086 0.171719 0.636013 O\n0.131142 0.972538 0.744131 O\n0.744131 0.131142 0.972538 O\n0.972538 0.744131 0.131142 O\n0.868858 0.027462 0.255869 O\n0.255869 0.868858 0.027462 O\n0.027462 0.255869 0.868858 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Mn-Na-O-S",
"density": 2.161810991510924,
"density_atomic": 0.10433098335648004,
"volume": 881.8089990166458,
"volume_molar": 5.7721499081662415,
"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
"formula_reduced": "NaMn6Al3H42(SO19)2",
"formula_anonymous": "AB2C3D6E38F42",
"energy": -557.85975133,
"energy_per_atom": -6.0636929492391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.74575133,
"band_gap": 2.5885,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.341000Z",
"spacegroup": 148
},
{
"id": "mp-778728",
"created_at": "2022-09-04T14:42:10.752887Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.177231 0.000000 0.000000\n-1.954790 7.151113 0.000000\n-1.365311 -2.663756 9.853105\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.360722 0.105068 0.288792 Li\n0.130630 0.387637 0.215279 Li\n0.868783 0.616779 0.780910 Li\n0.643013 0.894055 0.715451 Li\n0.749865 0.748402 0.251033 Mn\n0.504372 0.502268 0.501395 Mn\n0.993634 0.997154 0.999875 V\n0.250643 0.250843 0.747789 V\n0.612626 0.294605 0.062537 P\n0.877548 0.200170 0.434273 P\n0.133262 0.801541 0.568043 P\n0.373766 0.702613 0.934249 P\n0.154482 0.792358 0.138123 H\n0.347352 0.703867 0.365592 H\n0.662511 0.302320 0.636033 H\n0.839149 0.201299 0.860974 H\n0.786267 0.159994 0.089178 O\n0.337573 0.225450 0.109682 O\n0.411466 0.703597 0.084527 O\n0.794949 0.495356 0.154976 O\n0.038894 0.879572 0.161991 O\n0.143609 0.262954 0.381923 O\n0.701409 0.337077 0.410223 O\n0.458605 0.613523 0.340384 O\n0.318702 0.004721 0.657654 O\n0.089112 0.794695 0.416367 O\n0.932879 0.207713 0.587097 O\n0.689771 0.998078 0.345495 O\n0.554510 0.392983 0.660242 O\n0.305449 0.663290 0.596281 O\n0.862874 0.742006 0.618033 O\n0.954430 0.115786 0.839841 O\n0.197245 0.501355 0.839771 O\n0.565109 0.291863 0.910713 O\n0.653549 0.771487 0.890055 O\n0.201237 0.837521 0.905220 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1292356818251785,
"density_atomic": 0.0986866044345452,
"volume": 364.79115079774914,
"volume_molar": 6.102287939184532,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.89972699,
"energy_per_atom": -7.358325749722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.42372699,
"band_gap": 0.4662999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.751000Z",
"spacegroup": 1
},
{
"id": "mp-1203356",
"created_at": "2022-09-04T14:42:03.987411Z",
"structure_string": "H4 C8 S4 Cl4 O4 F8\n1.0\n3.088957 9.192612 0.000000\n-3.088957 9.192612 0.000000\n0.000000 4.343744 10.543418\nH C S Cl O F\n4 8 4 4 4 8\ndirect\n0.790174 0.579957 0.034225 H\n0.420043 0.209826 0.465775 H\n0.209826 0.420043 0.965775 H\n0.579957 0.790174 0.534225 H\n0.960515 0.390557 0.866764 C\n0.609443 0.039485 0.633236 C\n0.039485 0.609443 0.133236 C\n0.390557 0.960515 0.366764 C\n0.962619 0.296740 0.779454 C\n0.703260 0.037381 0.720546 C\n0.037381 0.703260 0.220546 C\n0.296740 0.962619 0.279454 C\n0.728884 0.524070 0.989341 S\n0.475930 0.271116 0.510659 S\n0.271116 0.475930 0.010659 S\n0.524070 0.728884 0.489341 S\n0.146416 0.001561 0.829845 Cl\n0.998439 0.853584 0.670154 Cl\n0.853584 0.998439 0.170154 Cl\n0.001561 0.146416 0.329846 Cl\n0.113275 0.363372 0.846462 O\n0.636628 0.886725 0.653538 O\n0.886725 0.636628 0.153538 O\n0.363372 0.113275 0.346462 O\n0.744978 0.415542 0.782182 F\n0.584458 0.255022 0.717818 F\n0.255022 0.584458 0.217818 F\n0.415542 0.744978 0.282182 F\n0.037397 0.325041 0.657365 F\n0.674959 0.962603 0.842635 F\n0.962603 0.674959 0.342635 F\n0.325041 0.037397 0.157365 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S",
"density": 1.6255995605285496,
"density_atomic": 0.053442622984208814,
"volume": 598.7730057608762,
"volume_molar": 11.2684228874384,
"formula_full": "H4 C8 S4 Cl4 O4 F8",
"formula_reduced": "HC2SClOF2",
"formula_anonymous": "ABCDE2F2",
"energy": -181.75743291,
"energy_per_atom": -5.6799197784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.12943291,
"band_gap": 3.6948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.579000Z",
"spacegroup": 15
},
{
"id": "mp-1212264",
"created_at": "2022-09-04T14:42:03.422031Z",
"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n5.868717 0.000000 0.000000\n0.000000 10.512185 0.000000\n0.000000 3.068527 10.396308\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.960655 0.605077 0.333416 K\n0.039345 0.394923 0.666584 K\n0.460655 0.894923 0.666584 K\n0.539345 0.105077 0.333416 K\n0.486724 0.786442 0.066666 Na\n0.513276 0.213558 0.933334 Na\n0.986724 0.713558 0.933334 Na\n0.013276 0.286442 0.066666 Na\n0.945256 0.960681 0.161381 Ti\n0.054744 0.039319 0.838619 Ti\n0.445256 0.539319 0.838619 Ti\n0.554744 0.460681 0.161381 Ti\n0.951871 0.785756 0.494813 H\n0.048129 0.214244 0.505187 H\n0.451871 0.714244 0.505187 H\n0.548129 0.285756 0.494813 H\n0.991748 0.694589 0.633623 H\n0.008252 0.305411 0.366377 H\n0.491748 0.805411 0.366377 H\n0.508252 0.194589 0.633623 H\n0.940745 0.959557 0.336132 O\n0.059255 0.040443 0.663868 O\n0.440745 0.540443 0.663868 O\n0.559255 0.459557 0.336132 O\n0.918084 0.696917 0.551670 O\n0.081916 0.303083 0.448330 O\n0.418084 0.803083 0.448330 O\n0.581916 0.196917 0.551670 O\n0.883986 0.953417 0.738352 O\n0.116014 0.046583 0.261648 O\n0.383986 0.546583 0.261648 O\n0.616014 0.453417 0.738352 O\n0.687447 0.838046 0.221431 F\n0.312553 0.161954 0.778569 F\n0.187447 0.661954 0.778569 F\n0.812553 0.338046 0.221431 F\n0.769931 0.605902 0.105748 F\n0.230069 0.394098 0.894252 F\n0.269931 0.894098 0.894252 F\n0.730069 0.105902 0.105748 F\n0.142896 0.816054 0.168999 F\n0.857104 0.183946 0.831001 F\n0.642896 0.683946 0.831001 F\n0.357104 0.316054 0.168999 F\n0.346344 0.577178 0.017928 F\n0.653656 0.422822 0.982072 F\n0.846344 0.922822 0.982072 F\n0.153656 0.077178 0.017928 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Na-O-Ti",
"density": 2.443640192849472,
"density_atomic": 0.07483864869269163,
"volume": 641.379832993797,
"volume_molar": 8.04683257273737,
"formula_full": "K4 Na4 Ti4 H8 O12 F16",
"formula_reduced": "KNaTiH2O3F4",
"formula_anonymous": "ABCD2E3F4",
"energy": -281.25872209000005,
"energy_per_atom": -5.859556710208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.62272209,
"band_gap": 2.6546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.188000Z",
"spacegroup": 14
},
{
"id": "mp-753729",
"created_at": "2022-09-04T14:42:01.683770Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.338519 0.034382 -0.131756\n-1.849747 7.145131 -0.033326\n-0.840867 -2.094574 4.771573\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.582747 0.144965 0.211404 Li\n0.992305 0.996233 0.999498 Mn\n0.002602 0.504559 0.001383 V\n0.350171 0.231879 0.678370 P\n0.649584 0.772666 0.330002 P\n0.050134 0.342866 0.350720 H\n0.989345 0.667842 0.655940 H\n0.034069 0.721125 0.864700 O\n0.171903 0.373674 0.707261 O\n0.350215 0.634701 0.264767 O\n0.257595 0.077094 0.362504 O\n0.336293 0.130605 0.883305 O\n0.661639 0.889656 0.143091 O\n0.744776 0.924368 0.642753 O\n0.650716 0.355947 0.723293 O\n0.827368 0.630334 0.286092 O\n0.946704 0.276958 0.145966 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0958667960037323,
"density_atomic": 0.09411057837554218,
"volume": 180.63856681618296,
"volume_molar": 6.3990051532454055,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -126.905131,
"energy_per_atom": -7.4650077058823525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.667131,
"band_gap": 1.0341000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0020695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.261000Z",
"spacegroup": 1
},
{
"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-764869",
"created_at": "2022-09-04T14:42:07.827517Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.092305 0.000000 0.000000\n0.000000 10.460450 0.000000\n0.000000 0.027440 14.277940\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750793 0.997557 0.667163 Li\n0.249525 0.998677 0.999651 Li\n0.750475 0.998677 0.999651 Li\n0.248976 0.998107 0.333074 Li\n0.751024 0.998107 0.333074 Li\n0.249207 0.997557 0.667163 Li\n0.249254 0.502405 0.500928 Li\n0.750746 0.502405 0.500928 Li\n0.249550 0.501519 0.166756 Li\n0.750450 0.501519 0.166756 Li\n0.250156 0.502577 0.832853 Li\n0.749844 0.502577 0.832853 Li\n0.500000 0.218043 0.160192 Mn\n0.500000 0.218546 0.493810 Mn\n0.500000 0.218091 0.826690 Mn\n0.000000 0.281834 0.660037 Mn\n0.000000 0.280339 0.992894 Fe\n0.000000 0.281874 0.325761 Fe\n0.500000 0.719934 0.007165 Fe\n0.500000 0.720094 0.340992 Fe\n0.500000 0.721553 0.674054 Co\n0.000000 0.778198 0.839141 Co\n0.000000 0.780165 0.506937 Co\n0.000000 0.779080 0.172966 Co\n0.000000 0.090465 0.806034 P\n0.000000 0.092423 0.138374 P\n0.000000 0.091610 0.470585 P\n0.500000 0.408689 0.306909 P\n0.500000 0.410674 0.639186 P\n0.500000 0.408349 0.973582 P\n0.000000 0.596462 0.360550 P\n0.000000 0.595675 0.027335 P\n0.000000 0.597838 0.694148 P\n0.500000 0.902105 0.860679 P\n0.500000 0.902569 0.194197 P\n0.500000 0.902080 0.527783 P\n0.500000 0.040304 0.236236 O\n0.500000 0.039322 0.569890 O\n0.500000 0.039732 0.902864 O\n0.000000 0.095486 0.577980 O\n0.000000 0.096037 0.913587 O\n0.000000 0.098567 0.245891 O\n0.201070 0.163005 0.092288 O\n0.798930 0.163005 0.092288 O\n0.201818 0.162331 0.425323 O\n0.798182 0.162331 0.425323 O\n0.201900 0.160805 0.760847 O\n0.798100 0.160805 0.760847 O\n0.701865 0.340001 0.594279 O\n0.298135 0.340001 0.594279 O\n0.703155 0.337311 0.263175 O\n0.296845 0.337311 0.263175 O\n0.703146 0.337180 0.929974 O\n0.296854 0.337180 0.929974 O\n0.500000 0.406768 0.414158 O\n0.500000 0.406235 0.081238 O\n0.500000 0.405185 0.746737 O\n0.000000 0.458210 0.401537 O\n0.000000 0.457883 0.068764 O\n0.000000 0.460449 0.736709 O\n0.500000 0.545695 0.264414 O\n0.500000 0.545244 0.931298 O\n0.500000 0.548580 0.598927 O\n0.000000 0.599365 0.252842 O\n0.000000 0.598118 0.919656 O\n0.000000 0.598225 0.586493 O\n0.202497 0.666303 0.071956 O\n0.202350 0.666297 0.405571 O\n0.203533 0.668350 0.738699 O\n0.796467 0.668350 0.738699 O\n0.797503 0.666303 0.071956 O\n0.797650 0.666297 0.405571 O\n0.703991 0.832351 0.905075 O\n0.296009 0.832351 0.905075 O\n0.704154 0.832855 0.238424 O\n0.703347 0.831245 0.571798 O\n0.295846 0.832855 0.238424 O\n0.296653 0.831245 0.571798 O\n0.500000 0.901888 0.753037 O\n0.500000 0.901922 0.419867 O\n0.500000 0.902209 0.086605 O\n0.000000 0.952694 0.765764 O\n0.000000 0.954158 0.099356 O\n0.000000 0.953282 0.430484 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4707187398182873,
"density_atomic": 0.09231700962637693,
"volume": 909.9081560371451,
"volume_molar": 6.52332737419968,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.3335543400001,
"energy_per_atom": -7.527780408809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.10955434,
"band_gap": 1.3838999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0675618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 6
},
{
"id": "mp-569292",
"created_at": "2022-09-04T14:42:08.648394Z",
"structure_string": "Zr4 Cu4 H32 C8 N4 Cl24\n1.0\n9.807090 0.000000 0.000000\n0.000000 10.669302 0.000000\n0.000000 4.273213 11.902918\nZr Cu H C N Cl\n4 4 32 8 4 24\ndirect\n0.752856 0.250530 0.500662 Zr\n0.247144 0.749470 0.499338 Zr\n0.747144 0.250530 0.000662 Zr\n0.252856 0.749470 0.999338 Zr\n0.299609 0.744330 0.260750 Cu\n0.200391 0.744330 0.760750 Cu\n0.799609 0.255670 0.239250 Cu\n0.700391 0.255670 0.739250 Cu\n0.607065 0.616023 0.702920 H\n0.842830 0.673673 0.362832 H\n0.625848 0.825569 0.556607 H\n0.713263 0.787858 0.285341 H\n0.157170 0.326327 0.637168 H\n0.342830 0.326327 0.137168 H\n0.786737 0.787858 0.785341 H\n0.892935 0.616023 0.202920 H\n0.726228 0.601997 0.223686 H\n0.374152 0.174431 0.443393 H\n0.273772 0.398003 0.776314 H\n0.392935 0.383977 0.297080 H\n0.657170 0.673673 0.862832 H\n0.286737 0.212142 0.714659 H\n0.692393 0.819795 0.075549 H\n0.107065 0.383977 0.797080 H\n0.776746 0.698836 0.027386 H\n0.109672 0.177407 0.748619 H\n0.226228 0.398003 0.276314 H\n0.125848 0.174431 0.943393 H\n0.723254 0.698836 0.527386 H\n0.307607 0.180205 0.924451 H\n0.807607 0.819795 0.575549 H\n0.773772 0.601997 0.723686 H\n0.276746 0.301164 0.472614 H\n0.390328 0.177407 0.248619 H\n0.192393 0.180205 0.424451 H\n0.213263 0.212142 0.214659 H\n0.890328 0.822593 0.251381 H\n0.223254 0.301164 0.972614 H\n0.609672 0.822593 0.751381 H\n0.874152 0.825569 0.056607 H\n0.313301 0.255780 0.219114 C\n0.186699 0.255780 0.719114 C\n0.813301 0.744220 0.280886 C\n0.715121 0.760549 0.580763 C\n0.686699 0.744220 0.780886 C\n0.284879 0.239451 0.419237 C\n0.215121 0.239451 0.919237 C\n0.784879 0.760549 0.080763 C\n0.195399 0.329170 0.800750 N\n0.695399 0.670830 0.699250 N\n0.304601 0.329170 0.300750 N\n0.804601 0.670830 0.199250 N\n0.080841 0.917286 0.406480 Cl\n0.161312 0.598324 0.395477 Cl\n0.573114 0.148221 0.645364 Cl\n0.426886 0.851779 0.354636 Cl\n0.427930 0.645180 0.155524 Cl\n0.073114 0.851779 0.854636 Cl\n0.663053 0.115162 0.386528 Cl\n0.838688 0.401676 0.604523 Cl\n0.836947 0.115162 0.886528 Cl\n0.336947 0.884838 0.613472 Cl\n0.927930 0.354820 0.344476 Cl\n0.163053 0.884838 0.113472 Cl\n0.580841 0.082714 0.093520 Cl\n0.072070 0.645180 0.655524 Cl\n0.419159 0.917286 0.906480 Cl\n0.096251 0.563782 0.105330 Cl\n0.919159 0.082714 0.593520 Cl\n0.903749 0.436218 0.894670 Cl\n0.572070 0.354820 0.844476 Cl\n0.338688 0.598324 0.895477 Cl\n0.596251 0.436218 0.394670 Cl\n0.661312 0.401676 0.104523 Cl\n0.926886 0.148221 0.145364 Cl\n0.403749 0.563782 0.605330 Cl\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Zr",
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Zr",
"density": 2.205660206055684,
"density_atomic": 0.06102165489914021,
"volume": 1245.4595032798895,
"volume_molar": 9.868858473198916,
"formula_full": "Zr4 Cu4 H32 C8 N4 Cl24",
"formula_reduced": "ZrCuH8C2NCl6",
"formula_anonymous": "ABCD2E6F8",
"energy": -383.81349907999993,
"energy_per_atom": -5.050177619473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63349908,
"band_gap": 1.8752,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.868000Z",
"spacegroup": 14
},
{
"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-1235403",
"created_at": "2022-09-04T14:42:06.555813Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.51279620966509,
"density_atomic": 0.05753760269256232,
"volume": 312.8388941780989,
"volume_molar": 10.466443644129198,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.3992413,
"energy_per_atom": -5.966624516666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.3032413,
"band_gap": 1.0902000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0014135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.044000Z",
"spacegroup": 1
},
{
"id": "mp-555080",
"created_at": "2022-09-04T14:42:06.427401Z",
"structure_string": "P4 H28 C4 N12 O12 F4\n1.0\n10.264746 0.000000 0.000000\n0.000000 6.869786 0.000000\n0.000000 2.374668 9.137903\nP H C N O F\n4 28 4 12 12 4\ndirect\n0.608746 0.154878 0.124917 P\n0.891254 0.154878 0.624917 P\n0.108746 0.845122 0.375083 P\n0.391254 0.845122 0.875083 P\n0.283238 0.246760 0.646424 H\n0.216762 0.246760 0.146424 H\n0.061190 0.461321 0.741638 H\n0.442827 0.755477 0.582378 H\n0.557173 0.244523 0.417622 H\n0.512447 0.168692 0.908358 H\n0.783238 0.753240 0.853576 H\n0.561190 0.538679 0.758362 H\n0.438810 0.461321 0.241638 H\n0.493318 0.157109 0.598176 H\n0.057173 0.755477 0.082378 H\n0.006682 0.157109 0.098176 H\n0.506682 0.842891 0.401824 H\n0.687728 0.607410 0.994278 H\n0.993318 0.842891 0.901824 H\n0.716762 0.753240 0.353576 H\n0.938810 0.538679 0.258362 H\n0.812272 0.607410 0.494278 H\n0.012447 0.831308 0.591642 H\n0.312272 0.392590 0.005722 H\n0.283058 0.541715 0.282326 H\n0.987553 0.168692 0.408358 H\n0.783058 0.458285 0.217674 H\n0.942827 0.244523 0.917622 H\n0.487553 0.831308 0.091642 H\n0.716942 0.458285 0.717674 H\n0.216942 0.541715 0.782326 H\n0.187728 0.392590 0.505722 H\n0.626331 0.662856 0.552494 C\n0.373669 0.337144 0.447506 C\n0.126331 0.337144 0.947506 C\n0.873669 0.662856 0.052494 C\n0.640868 0.558026 0.692038 N\n0.015321 0.241192 0.992490 N\n0.725146 0.670550 0.458424 N\n0.484679 0.241192 0.492490 N\n0.140868 0.441974 0.807962 N\n0.774854 0.670550 0.958424 N\n0.274854 0.329450 0.541576 N\n0.984679 0.758808 0.007510 N\n0.225146 0.329450 0.041576 N\n0.359132 0.441974 0.307962 N\n0.859132 0.558026 0.192038 N\n0.515321 0.758808 0.507510 N\n0.623906 0.305806 0.214627 O\n0.123906 0.694194 0.285373 O\n0.376094 0.694194 0.785373 O\n0.046126 0.739406 0.527974 O\n0.045573 0.046620 0.306500 O\n0.954427 0.953380 0.693500 O\n0.545573 0.953380 0.193500 O\n0.453874 0.739406 0.027974 O\n0.876094 0.305806 0.714627 O\n0.546126 0.260594 0.972026 O\n0.953874 0.260594 0.472026 O\n0.454427 0.046620 0.806500 O\n0.752946 0.101278 0.080878 F\n0.252946 0.898722 0.419122 F\n0.747054 0.101278 0.580878 F\n0.247054 0.898722 0.919122 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P",
"density": 1.639544544518119,
"density_atomic": 0.09932121289543697,
"volume": 644.3739271224738,
"volume_molar": 6.063297642508624,
"formula_full": "P4 H28 C4 N12 O12 F4",
"formula_reduced": "PH7CN3O3F",
"formula_anonymous": "ABCD3E3F7",
"energy": -397.56298428,
"energy_per_atom": -6.211921629375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.13898428,
"band_gap": 5.1822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.877000Z",
"spacegroup": 14
}
]
}