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=decomposes_to&page=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12169",
"results": [
{
"id": "mp-1041309",
"created_at": "2022-09-04T14:45:28.427007Z",
"structure_string": "Ba4 Zn4 Ag4 F28\n1.0\n10.264729 0.000000 0.000000\n0.000000 5.782670 0.000000\n0.000000 0.507936 9.863948\nBa Zn Ag F\n4 4 4 28\ndirect\n0.321503 0.734390 0.498127 Ba\n0.821503 0.265610 0.001873 Ba\n0.678497 0.265610 0.501873 Ba\n0.178497 0.734390 0.998127 Ba\n0.396674 0.303470 0.807495 Zn\n0.896674 0.696530 0.692505 Zn\n0.103326 0.303470 0.307495 Zn\n0.603326 0.696530 0.192505 Zn\n0.610401 0.803500 0.813199 Ag\n0.389599 0.196500 0.186801 Ag\n0.889599 0.803500 0.313199 Ag\n0.110401 0.196500 0.686801 Ag\n0.445466 0.869144 0.118703 F\n0.061799 0.626662 0.375186 F\n0.715665 0.506971 0.749683 F\n0.284335 0.493029 0.250317 F\n0.461972 0.101985 0.379904 F\n0.802290 0.737546 0.508681 F\n0.785699 0.983694 0.749158 F\n0.961972 0.898015 0.120096 F\n0.438201 0.626662 0.875186 F\n0.215665 0.493029 0.750317 F\n0.054534 0.869144 0.618703 F\n0.554534 0.130856 0.881297 F\n0.285699 0.016306 0.750842 F\n0.958534 0.608598 0.874490 F\n0.538028 0.898015 0.620096 F\n0.038028 0.101985 0.879904 F\n0.214301 0.016306 0.250842 F\n0.945466 0.130856 0.381297 F\n0.458534 0.391402 0.625510 F\n0.938201 0.373338 0.624814 F\n0.041466 0.391402 0.125510 F\n0.714301 0.983694 0.249159 F\n0.541466 0.608598 0.374490 F\n0.302290 0.262454 0.991319 F\n0.197710 0.262454 0.491319 F\n0.697710 0.737546 0.008681 F\n0.561799 0.373338 0.124814 F\n0.784335 0.506971 0.249683 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Ag",
"F"
],
"chemical_system": "Ag-Ba-F-Zn",
"density": 5.032306953965164,
"density_atomic": 0.06831771309389718,
"volume": 585.4996923714824,
"volume_molar": 8.814903905994413,
"formula_full": "Ba4 Zn4 Ag4 F28",
"formula_reduced": "BaZnAgF7",
"formula_anonymous": "ABCD7",
"energy": -180.1007663,
"energy_per_atom": -4.5025191575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.1647663,
"band_gap": 0.3827,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9988293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.944000Z",
"spacegroup": 14
},
{
"id": "mp-973956",
"created_at": "2022-09-04T14:45:28.433476Z",
"structure_string": "Lu2 Cd1 Ag1\n1.0\n0.000000 3.623729 3.623729\n3.623729 0.000000 3.623729\n3.623729 3.623729 0.000000\nLu Cd Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Lu",
"density": 9.94922457114138,
"density_atomic": 0.042030335910125956,
"volume": 95.1693559754853,
"volume_molar": 14.32808144307299,
"formula_full": "Lu2 Cd1 Ag1",
"formula_reduced": "Lu2CdAg",
"formula_anonymous": "ABC2",
"energy": -14.04800855,
"energy_per_atom": -3.5120021375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.04800855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.571000Z",
"spacegroup": 225
},
{
"id": "mp-603606",
"created_at": "2022-09-04T14:45:28.435736Z",
"structure_string": "Li4 Fe6 P8 O28\n1.0\n9.036129 0.000000 0.000000\n0.000000 7.836071 0.000000\n0.000000 3.002113 8.672723\nLi Fe P O\n4 6 8 28\ndirect\n0.529355 0.733674 0.842017 Li\n0.470645 0.266326 0.157983 Li\n0.970645 0.733674 0.342017 Li\n0.029355 0.266326 0.657983 Li\n0.716020 0.513488 0.543130 Fe\n0.283980 0.486512 0.456870 Fe\n0.216020 0.486512 0.956870 Fe\n0.783980 0.513488 0.043130 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.295083 0.899106 0.241266 P\n0.704917 0.100894 0.758734 P\n0.523300 0.623753 0.219792 P\n0.476700 0.376247 0.780208 P\n0.023300 0.376247 0.280208 P\n0.204917 0.899106 0.741266 P\n0.976700 0.623753 0.719792 P\n0.795083 0.100894 0.258734 P\n0.410683 0.372281 0.935976 O\n0.078047 0.801163 0.670287 O\n0.925164 0.545623 0.212815 O\n0.637799 0.639165 0.336559 O\n0.382851 0.032204 0.299762 O\n0.862201 0.639165 0.836559 O\n0.193425 0.993489 0.108104 O\n0.137799 0.360835 0.163441 O\n0.574836 0.545623 0.712815 O\n0.306575 0.993489 0.608104 O\n0.617149 0.967796 0.700238 O\n0.117149 0.032204 0.799762 O\n0.786026 0.252508 0.632706 O\n0.910683 0.627719 0.564024 O\n0.578047 0.198837 0.829713 O\n0.693425 0.006511 0.391896 O\n0.089317 0.372281 0.435976 O\n0.713974 0.252508 0.132706 O\n0.421953 0.801163 0.170287 O\n0.362201 0.360835 0.663441 O\n0.589317 0.627719 0.064024 O\n0.286026 0.747492 0.867294 O\n0.806575 0.006511 0.891896 O\n0.882851 0.967796 0.200238 O\n0.921953 0.198837 0.329713 O\n0.074836 0.454377 0.787185 O\n0.213974 0.747492 0.367294 O\n0.425164 0.454377 0.287185 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.862514663758358,
"density_atomic": 0.0749068563928555,
"volume": 614.0959882063266,
"volume_molar": 8.039505393760432,
"formula_full": "Li4 Fe6 P8 O28",
"formula_reduced": "Li2Fe3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -351.90354463,
"energy_per_atom": -7.650077057173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.13154463,
"band_gap": 2.1669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.379000Z",
"spacegroup": 14
},
{
"id": "mp-568672",
"created_at": "2022-09-04T14:45:28.565138Z",
"structure_string": "Yb4 Ge4 Ir4\n1.0\n4.328321 0.000000 0.000000\n0.000000 7.180615 0.000000\n0.000000 0.000000 7.251672\nYb Ge Ir\n4 4 4\ndirect\n0.250000 0.002980 0.318031 Yb\n0.750000 0.497020 0.818031 Yb\n0.750000 0.997020 0.681969 Yb\n0.250000 0.502980 0.181969 Yb\n0.750000 0.301314 0.388744 Ge\n0.250000 0.198686 0.888744 Ge\n0.750000 0.801314 0.111256 Ge\n0.250000 0.698686 0.611256 Ge\n0.250000 0.347859 0.568920 Ir\n0.250000 0.847859 0.931080 Ir\n0.750000 0.152141 0.068920 Ir\n0.750000 0.652141 0.431080 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Yb",
"density": 12.905112731674736,
"density_atomic": 0.05324293527062562,
"volume": 225.38201432745683,
"volume_molar": 11.310685125435683,
"formula_full": "Yb4 Ge4 Ir4",
"formula_reduced": "YbGeIr",
"formula_anonymous": "ABC",
"energy": -69.46027311,
"energy_per_atom": -5.7883560925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.46027311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.696000Z",
"spacegroup": 62
},
{
"id": "mp-1196411",
"created_at": "2022-09-04T14:45:28.438510Z",
"structure_string": "Ce4 H32 S6 O40\n1.0\n17.530171 0.000000 0.000000\n0.000000 6.901791 0.000000\n0.000000 6.443030 6.942279\nCe H S O\n4 32 6 40\ndirect\n0.381896 0.655265 0.329753 Ce\n0.618104 0.655265 0.829753 Ce\n0.117852 0.614239 0.874712 Ce\n0.882148 0.614239 0.374712 Ce\n0.370224 0.207471 0.185193 H\n0.629776 0.207471 0.685193 H\n0.352414 0.048738 0.403918 H\n0.647586 0.048738 0.903918 H\n0.256128 0.515558 0.618896 H\n0.743872 0.515558 0.118896 H\n0.206299 0.498434 0.489919 H\n0.793701 0.498434 0.989919 H\n0.526716 0.871949 0.405616 H\n0.473284 0.871949 0.905616 H\n0.555203 0.670802 0.387421 H\n0.444797 0.670802 0.887421 H\n0.315360 0.059749 0.650574 H\n0.684640 0.059749 0.150574 H\n0.403823 0.044650 0.631667 H\n0.596177 0.044650 0.131667 H\n0.141465 0.156106 0.485395 H\n0.858535 0.156106 0.985395 H\n0.145859 0.007568 0.411143 H\n0.854141 0.007568 0.911143 H\n0.243287 0.252856 0.918715 H\n0.756713 0.252856 0.418715 H\n0.295010 0.480415 0.862700 H\n0.704990 0.480415 0.362700 H\n0.088134 0.999415 0.194635 H\n0.911866 0.999415 0.694635 H\n0.176279 0.995951 0.172307 H\n0.823721 0.995951 0.672307 H\n0.972474 0.816770 0.584375 H\n0.027526 0.816770 0.084375 H\n0.944363 0.618526 0.801861 H\n0.055637 0.618526 0.301861 H\n0.248454 0.737078 0.045598 S\n0.751546 0.737078 0.545598 S\n0.063813 0.288601 0.682495 S\n0.936187 0.288601 0.182495 S\n0.562557 0.330882 0.346122 S\n0.437443 0.330882 0.846122 S\n0.361342 0.028543 0.311176 O\n0.638658 0.028543 0.811176 O\n0.257831 0.545794 0.500655 O\n0.742169 0.545794 0.000655 O\n0.518895 0.818103 0.333304 O\n0.481105 0.818103 0.833304 O\n0.356772 0.132121 0.554542 O\n0.643228 0.132121 0.054542 O\n0.146588 0.980191 0.528521 O\n0.853412 0.980191 0.028521 O\n0.243020 0.446978 0.841165 O\n0.756980 0.446978 0.341165 O\n0.136118 0.081282 0.187640 O\n0.863882 0.081282 0.687640 O\n0.980883 0.764029 0.709469 O\n0.019117 0.764029 0.209469 O\n0.320592 0.581662 0.130364 O\n0.679408 0.581662 0.630364 O\n0.250479 0.918347 0.081507 O\n0.749521 0.918347 0.581507 O\n0.241999 0.885758 0.836620 O\n0.758001 0.885758 0.336620 O\n0.180565 0.559151 0.139850 O\n0.819435 0.559151 0.639850 O\n0.064434 0.993188 0.830062 O\n0.935566 0.993188 0.330062 O\n0.111149 0.388051 0.512908 O\n0.888851 0.388051 0.012908 O\n0.095415 0.384866 0.770133 O\n0.904585 0.384866 0.270133 O\n0.015533 0.386756 0.117588 O\n0.984467 0.386756 0.617588 O\n0.481865 0.415238 0.319588 O\n0.518135 0.415238 0.819588 O\n0.593994 0.438432 0.159590 O\n0.406006 0.438432 0.659590 O\n0.607640 0.434473 0.417338 O\n0.392360 0.434473 0.917338 O\n0.432004 0.036571 0.988783 O\n0.567996 0.036571 0.488783 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Ce",
"H",
"S",
"O"
],
"chemical_system": "Ce-H-O-S",
"density": 2.817341978173169,
"density_atomic": 0.0976256262250344,
"volume": 839.9433957123496,
"volume_molar": 6.1686065358684745,
"formula_full": "Ce4 H32 S6 O40",
"formula_reduced": "Ce2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -507.52415166,
"energy_per_atom": -6.189318922682927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.04415166,
"band_gap": 0.3082000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6197156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.564000Z",
"spacegroup": 7
},
{
"id": "mp-1196266",
"created_at": "2022-09-04T14:45:28.446960Z",
"structure_string": "Fe2 Si12 H108 C40\n1.0\n4.716895 8.528088 0.000000\n-4.716895 8.528088 0.000000\n0.000000 7.951803 22.434227\nFe Si H C\n2 12 108 40\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.174242 0.500618 0.093568 Si\n0.499382 0.825758 0.406432 Si\n0.825758 0.499382 0.906432 Si\n0.500618 0.174242 0.593568 Si\n0.813025 0.563586 0.135532 Si\n0.436414 0.186975 0.364468 Si\n0.186975 0.436414 0.864468 Si\n0.563586 0.813025 0.635532 Si\n0.100391 0.211053 0.114779 Si\n0.788947 0.899609 0.385221 Si\n0.899609 0.788947 0.885221 Si\n0.211053 0.100391 0.614779 Si\n0.471205 0.397432 0.074876 H\n0.602568 0.528795 0.425124 H\n0.528795 0.602568 0.925124 H\n0.397432 0.471205 0.574876 H\n0.425821 0.327442 0.025619 H\n0.672558 0.574179 0.474381 H\n0.574179 0.672558 0.974381 H\n0.327442 0.425821 0.525619 H\n0.437696 0.226263 0.100670 H\n0.773737 0.562304 0.399330 H\n0.562304 0.773737 0.899330 H\n0.226263 0.437696 0.600670 H\n0.237333 0.725975 0.043486 H\n0.274025 0.762667 0.456514 H\n0.762667 0.274025 0.956514 H\n0.725975 0.237333 0.543486 H\n0.023064 0.801612 0.050628 H\n0.198388 0.976936 0.449372 H\n0.976936 0.198388 0.949372 H\n0.801612 0.023064 0.550628 H\n0.165510 0.683504 0.994216 H\n0.316496 0.834490 0.505784 H\n0.834490 0.316496 0.005784 H\n0.683504 0.165510 0.494216 H\n0.258219 0.570328 0.164197 H\n0.429672 0.741781 0.335803 H\n0.741781 0.429672 0.835803 H\n0.570328 0.258219 0.664197 H\n0.191085 0.425474 0.203167 H\n0.574526 0.808915 0.296833 H\n0.808915 0.574526 0.796833 H\n0.425474 0.191085 0.703167 H\n0.045391 0.636345 0.185562 H\n0.363655 0.954609 0.314438 H\n0.954609 0.363655 0.814438 H\n0.636345 0.045391 0.685562 H\n0.831541 0.806179 0.145147 H\n0.193821 0.168459 0.354853 H\n0.168459 0.193821 0.854853 H\n0.806179 0.831541 0.645147 H\n0.628039 0.840211 0.159618 H\n0.159789 0.371961 0.340382 H\n0.371961 0.159789 0.840382 H\n0.840211 0.628039 0.659618 H\n0.730049 0.856795 0.085166 H\n0.143205 0.269951 0.414834 H\n0.269951 0.143205 0.914834 H\n0.856795 0.730049 0.585166 H\n0.888267 0.474339 0.238224 H\n0.525661 0.111733 0.261776 H\n0.111733 0.525661 0.761776 H\n0.474339 0.888267 0.738224 H\n0.807650 0.357816 0.228815 H\n0.642184 0.192350 0.271185 H\n0.192350 0.642184 0.771185 H\n0.357816 0.807650 0.728815 H\n0.674378 0.563709 0.240133 H\n0.436291 0.325622 0.259867 H\n0.325622 0.436291 0.759867 H\n0.563709 0.674378 0.740133 H\n0.633861 0.623713 0.064839 H\n0.376287 0.366139 0.435161 H\n0.366139 0.376287 0.935161 H\n0.623713 0.633861 0.564839 H\n0.523270 0.651793 0.137901 H\n0.348207 0.476730 0.362099 H\n0.476730 0.348207 0.862099 H\n0.651793 0.523270 0.637901 H\n0.649376 0.449972 0.120402 H\n0.550028 0.350624 0.379598 H\n0.350624 0.550028 0.879598 H\n0.449972 0.649376 0.620402 H\n0.118631 0.174239 0.222333 H\n0.825761 0.881369 0.277667 H\n0.881369 0.825761 0.777667 H\n0.174239 0.118631 0.722333 H\n0.314143 0.125304 0.176909 H\n0.874696 0.685857 0.323091 H\n0.685857 0.874696 0.823091 H\n0.125304 0.314143 0.676909 H\n0.236506 0.987301 0.193992 H\n0.012699 0.763494 0.306008 H\n0.763494 0.012699 0.806008 H\n0.987301 0.236506 0.693992 H\n0.842870 0.193343 0.170983 H\n0.806657 0.157130 0.329017 H\n0.157130 0.806657 0.829017 H\n0.193343 0.842870 0.670983 H\n0.006378 0.008238 0.147292 H\n0.991762 0.993622 0.352708 H\n0.993622 0.991762 0.852708 H\n0.008238 0.006378 0.647292 H\n0.884233 0.169279 0.095695 H\n0.830721 0.115767 0.404305 H\n0.115767 0.830721 0.904305 H\n0.169279 0.884233 0.595695 H\n0.361816 0.115210 0.039288 H\n0.884790 0.638184 0.460712 H\n0.638184 0.884790 0.960712 H\n0.115210 0.361816 0.539288 H\n0.200907 0.120336 0.015956 H\n0.879664 0.799093 0.484044 H\n0.799093 0.879664 0.984044 H\n0.120336 0.200907 0.515956 H\n0.304680 0.960131 0.071745 H\n0.039869 0.695320 0.428255 H\n0.695320 0.039869 0.928255 H\n0.960131 0.304680 0.571745 H\n0.020442 0.441330 0.088974 C\n0.558670 0.979558 0.411026 C\n0.979558 0.558670 0.911026 C\n0.441330 0.020442 0.588974 C\n0.396907 0.346606 0.071753 C\n0.653394 0.603093 0.428247 C\n0.603093 0.653394 0.928247 C\n0.346606 0.396907 0.571753 C\n0.145397 0.696756 0.040638 C\n0.303244 0.854603 0.459362 C\n0.854603 0.303244 0.959362 C\n0.696756 0.145397 0.540638 C\n0.163825 0.536135 0.169044 C\n0.463865 0.836175 0.330956 C\n0.836175 0.463865 0.830956 C\n0.536135 0.163825 0.669044 C\n0.747734 0.786694 0.130271 C\n0.213306 0.252266 0.369729 C\n0.252266 0.213306 0.869729 C\n0.786694 0.747734 0.630271 C\n0.796682 0.480163 0.218223 C\n0.519837 0.203318 0.281777 C\n0.203318 0.519837 0.781777 C\n0.480163 0.796682 0.718223 C\n0.639948 0.571060 0.112159 C\n0.428940 0.360052 0.387841 C\n0.360052 0.428940 0.887841 C\n0.571060 0.639948 0.612159 C\n0.201825 0.118337 0.183313 C\n0.881663 0.798175 0.316687 C\n0.798175 0.881663 0.816687 C\n0.118337 0.201825 0.683313 C\n0.941169 0.142644 0.133856 C\n0.857356 0.058831 0.366144 C\n0.058831 0.857356 0.866144 C\n0.142644 0.941169 0.633856 C\n0.257183 0.092081 0.054543 C\n0.907919 0.742817 0.445457 C\n0.742817 0.907919 0.945457 C\n0.092081 0.257183 0.554543 C\n",
"nsites": 162,
"nelements": 4,
"elements": [
"Fe",
"Si",
"H",
"C"
],
"chemical_system": "C-Fe-H-Si",
"density": 0.9549884067368299,
"density_atomic": 0.08975652435142992,
"volume": 1804.8827221262513,
"volume_molar": 6.70941839996065,
"formula_full": "Fe2 Si12 H108 C40",
"formula_reduced": "FeSi6(H27C10)2",
"formula_anonymous": "AB6C20D54",
"energy": -840.66303169,
"energy_per_atom": -5.189277973395062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -840.66303169,
"band_gap": 0.7316999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0049958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.379000Z",
"spacegroup": 15
},
{
"id": "mp-1080432",
"created_at": "2022-09-04T14:45:28.448880Z",
"structure_string": "K4 Se4 O2\n1.0\n3.431182 5.541008 0.000000\n-3.431182 5.541008 0.000000\n0.000000 0.473143 6.665284\nK Se O\n4 4 2\ndirect\n0.691587 0.079393 0.908118 K\n0.920607 0.308413 0.591882 K\n0.308413 0.920607 0.091882 K\n0.079393 0.691587 0.408118 K\n0.435312 0.856140 0.602852 Se\n0.143860 0.564688 0.897148 Se\n0.564688 0.143860 0.397148 Se\n0.856140 0.435312 0.102852 Se\n0.144776 0.855224 0.750000 O\n0.855224 0.144776 0.250000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Se",
"O"
],
"chemical_system": "K-O-Se",
"density": 3.3036825890517667,
"density_atomic": 0.03945652315701174,
"volume": 253.4435170632342,
"volume_molar": 15.262725344642579,
"formula_full": "K4 Se4 O2",
"formula_reduced": "K2Se2O",
"formula_anonymous": "AB2C2",
"energy": -37.69593228,
"energy_per_atom": -3.769593228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.32193228,
"band_gap": 0.0703,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.033000Z",
"spacegroup": 15
},
{
"id": "mp-1040455",
"created_at": "2022-09-04T14:45:28.448813Z",
"structure_string": "H4 Pb1 I3 N1\n1.0\n4.522715 4.480986 0.000000\n-4.522715 4.480986 0.000000\n0.000000 0.109689 6.373084\nH Pb I N\n4 1 3 1\ndirect\n0.896594 0.896594 0.942119 H\n0.967454 0.151300 0.951871 H\n0.995659 0.995659 0.164560 H\n0.151300 0.967454 0.951871 H\n0.496958 0.496958 0.493483 Pb\n0.491148 0.491148 0.993819 I\n0.508601 0.997334 0.497347 I\n0.997334 0.508601 0.497347 I\n0.002700 0.002700 0.002781 N\n",
"nsites": 9,
"nelements": 4,
"elements": [
"H",
"Pb",
"I",
"N"
],
"chemical_system": "H-I-N-Pb",
"density": 3.895245017134397,
"density_atomic": 0.03484095595972101,
"volume": 258.3166779466308,
"volume_molar": 17.284659947224426,
"formula_full": "H4 Pb1 I3 N1",
"formula_reduced": "H4PbI3N",
"formula_anonymous": "ABC3D4",
"energy": -35.90656538,
"energy_per_atom": -3.989618375555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.40856538,
"band_gap": 2.7535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.456000Z",
"spacegroup": 8
},
{
"id": "mp-505713",
"created_at": "2022-09-04T14:45:28.450340Z",
"structure_string": "Cs2 Tm2 Zn2 Se6\n1.0\n2.069635 -8.137174 0.000000\n2.069635 8.137174 0.000000\n0.000000 0.000000 10.911962\nCs Tm Zn Se\n2 2 2 6\ndirect\n0.257694 0.742306 0.750000 Cs\n0.742306 0.257694 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.539585 0.460415 0.750000 Zn\n0.460415 0.539585 0.250000 Zn\n0.615212 0.384788 0.943993 Se\n0.384788 0.615212 0.056007 Se\n0.384788 0.615212 0.443993 Se\n0.615212 0.384788 0.556007 Se\n0.946012 0.053988 0.750000 Se\n0.053988 0.946012 0.250000 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Tm",
"Zn",
"Se"
],
"chemical_system": "Cs-Se-Tm-Zn",
"density": 5.458940116207776,
"density_atomic": 0.03264983888185363,
"volume": 367.5362700386693,
"volume_molar": 18.44462627148531,
"formula_full": "Cs2 Tm2 Zn2 Se6",
"formula_reduced": "CsTmZnSe3",
"formula_anonymous": "ABCD3",
"energy": -53.94147679000001,
"energy_per_atom": -4.495123065833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.10947679,
"band_gap": 2.1716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.364000Z",
"spacegroup": 63
},
{
"id": "mp-1022621",
"created_at": "2022-09-04T14:45:28.454796Z",
"structure_string": "Mg12 Zn2 Cu2\n1.0\n4.944464 0.000000 0.000000\n0.000000 5.998818 0.000000\n0.000000 0.000000 10.550665\nMg Zn Cu\n12 2 2\ndirect\n0.000000 0.259017 0.088708 Mg\n0.000000 0.740983 0.088708 Mg\n0.000000 0.000000 0.332147 Mg\n0.500000 0.744806 0.412960 Mg\n0.500000 0.255194 0.412960 Mg\n0.500000 0.000000 0.167270 Mg\n0.000000 0.759017 0.588708 Mg\n0.000000 0.240983 0.588708 Mg\n0.000000 0.500000 0.832147 Mg\n0.500000 0.244806 0.912960 Mg\n0.500000 0.755194 0.912960 Mg\n0.500000 0.500000 0.667270 Mg\n0.000000 0.500000 0.331685 Zn\n0.000000 0.000000 0.831685 Zn\n0.500000 0.500000 0.165560 Cu\n0.500000 0.000000 0.665560 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Cu"
],
"chemical_system": "Cu-Mg-Zn",
"density": 2.916133325106654,
"density_atomic": 0.05112758080619523,
"volume": 312.94263776433655,
"volume_molar": 11.778653840140791,
"formula_full": "Mg12 Zn2 Cu2",
"formula_reduced": "Mg6ZnCu",
"formula_anonymous": "ABC6",
"energy": -29.64687457,
"energy_per_atom": -1.852929660625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.64687457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.837000Z",
"spacegroup": 38
},
{
"id": "mp-780127",
"created_at": "2022-09-04T14:45:28.462401Z",
"structure_string": "Li18 Mn4 P8 H2 O36\n1.0\n-3.377776 7.115009 7.289023\n3.377776 -7.115009 7.289023\n3.377776 7.115009 -7.289023\nLi Mn P H O\n18 4 8 2 36\ndirect\n0.477481 0.236035 0.221444 Li\n0.477481 0.756037 0.741446 Li\n0.739624 0.117304 0.122320 Li\n0.501558 0.381035 0.620523 Li\n0.261674 0.125139 0.636535 Li\n0.229020 0.229020 0.000000 Li\n0.993458 0.493458 0.500000 Li\n0.511457 0.511457 0.000000 Li\n0.749856 0.749856 0.000000 Li\n0.993458 0.993458 0.000000 Li\n0.229020 0.729020 0.500000 Li\n0.511457 0.011457 0.500000 Li\n0.749856 0.249856 0.500000 Li\n0.488604 0.625139 0.363465 Li\n0.994984 0.617304 0.877680 Li\n0.760511 0.881035 0.379477 Li\n0.014591 0.736035 0.258554 Li\n0.014591 0.256037 0.778556 Li\n0.252311 0.490913 0.745125 Mn\n0.745789 0.990913 0.738603 Mn\n0.745789 0.507186 0.254875 Mn\n0.252311 0.007186 0.261397 Mn\n0.530323 0.892273 0.138050 P\n0.743986 0.607669 0.636318 P\n0.016674 0.884431 0.632243 P\n0.252498 0.612127 0.140371 P\n0.252189 0.384431 0.367757 P\n0.471756 0.112127 0.859629 P\n0.754224 0.392273 0.861950 P\n0.971351 0.107669 0.363682 P\n0.906624 0.311849 0.094775 H\n0.217074 0.811849 0.905225 H\n0.336033 0.488845 0.347188 O\n0.348248 0.008660 0.839588 O\n0.294743 0.177710 0.239606 O\n0.551991 0.941813 0.730939 O\n0.294743 0.555137 0.617033 O\n0.551991 0.321053 0.110178 O\n0.306750 0.243850 0.562900 O\n0.812407 0.255818 0.056589 O\n0.559661 0.981900 0.077761 O\n0.594920 0.517580 0.577340 O\n0.779710 0.855634 0.807166 O\n0.454719 0.027544 0.310330 O\n0.454719 0.644389 0.927175 O\n0.779710 0.472545 0.424076 O\n0.050354 0.826938 0.723416 O\n0.403324 0.672729 0.230595 O\n0.656466 0.911790 0.244676 O\n0.833339 0.589909 0.743430 O\n0.667114 0.411790 0.755324 O\n0.846479 0.089909 0.256570 O\n0.103522 0.326938 0.276584 O\n0.442135 0.172729 0.769405 O\n0.717213 0.144389 0.689670 O\n0.048468 0.972545 0.192834 O\n0.717213 0.527544 0.072825 O\n0.048468 0.355634 0.575924 O\n0.904139 0.481900 0.922239 O\n0.940241 0.017580 0.422660 O\n0.199230 0.755818 0.943411 O\n0.680949 0.743850 0.437100 O\n0.210874 0.821053 0.269061 O\n0.210874 0.441813 0.889822 O\n0.938105 0.055137 0.760394 O\n0.938105 0.677710 0.382967 O\n0.141657 0.988845 0.652812 O\n0.169071 0.508660 0.160412 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.7738020418352796,
"density_atomic": 0.0970450306193111,
"volume": 700.7056370227843,
"volume_molar": 6.205511731583346,
"formula_full": "Li18 Mn4 P8 H2 O36",
"formula_reduced": "Li9Mn2P4HO18",
"formula_anonymous": "AB2C4D9E18",
"energy": -470.55714394,
"energy_per_atom": -6.919957999117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.15314394,
"band_gap": 1.0722,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0067311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.806000Z",
"spacegroup": 46
},
{
"id": "mp-10666",
"created_at": "2022-09-04T14:45:28.477722Z",
"structure_string": "Mn3 Ag1 N1\n1.0\n4.003595 0.000000 0.000000\n0.000000 4.003595 0.000000\n0.000000 0.000000 4.003595\nMn Ag N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"N"
],
"chemical_system": "Ag-Mn-N",
"density": 7.418391781984578,
"density_atomic": 0.07791473353589708,
"volume": 64.17271513476186,
"volume_molar": 7.729142469858365,
"formula_full": "Mn3 Ag1 N1",
"formula_reduced": "Mn3AgN",
"formula_anonymous": "ABC3",
"energy": -39.36969862,
"energy_per_atom": -7.873939724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.00869862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9350627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.998000Z",
"spacegroup": 221
}
]
}