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=12174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12172",
"results": [
{
"id": "mp-1223559",
"created_at": "2022-09-04T14:42:21.535652Z",
"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"K",
"Cr",
"Cd",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-Cr-K-N-O",
"density": 1.783548086221771,
"density_atomic": 0.045752990634597465,
"volume": 349.7039161392246,
"volume_molar": 13.162288795710289,
"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
"formula_reduced": "KCrCdC6N6O",
"formula_anonymous": "ABCDE6F6",
"energy": -118.62531308,
"energy_per_atom": -7.4140820675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.77331308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.224000Z",
"spacegroup": 216
},
{
"id": "mp-1221259",
"created_at": "2022-09-04T14:42:22.297112Z",
"structure_string": "Na3 Ca1 Mg1 Cr3 Si8 O24\n1.0\n8.880720 0.000000 0.000000\n0.000000 5.330280 0.000000\n0.000000 2.450966 9.321408\nNa Ca Mg Cr Si O\n3 1 1 3 8 24\ndirect\n0.797761 0.500000 0.500000 Na\n0.303207 0.000000 0.000000 Na\n0.696831 0.500000 0.000000 Na\n0.202266 0.000000 0.500000 Ca\n0.411779 0.500000 0.500000 Mg\n0.903349 0.000000 0.000000 Cr\n0.593254 0.000000 0.500000 Cr\n0.095471 0.500000 0.000000 Cr\n0.090451 0.690564 0.288719 Si\n0.591988 0.189323 0.790449 Si\n0.090451 0.309436 0.711281 Si\n0.591988 0.810677 0.209551 Si\n0.905977 0.808328 0.710342 Si\n0.410525 0.308402 0.207626 Si\n0.905977 0.191672 0.289658 Si\n0.410525 0.691598 0.792374 Si\n0.251532 0.701896 0.360750 O\n0.756549 0.195003 0.860924 O\n0.251532 0.298104 0.639250 O\n0.756549 0.804997 0.139076 O\n0.743452 0.802614 0.639489 O\n0.243827 0.305384 0.140638 O\n0.743452 0.197386 0.360511 O\n0.243827 0.694616 0.859362 O\n0.077743 0.773475 0.112588 O\n0.584420 0.266530 0.615338 O\n0.077743 0.226525 0.887412 O\n0.584420 0.733470 0.384662 O\n0.920498 0.725988 0.886323 O\n0.417185 0.216931 0.384069 O\n0.920498 0.274012 0.113677 O\n0.417185 0.783069 0.615931 O\n0.013314 0.398886 0.351270 O\n0.511913 0.902090 0.853943 O\n0.013314 0.601114 0.648730 O\n0.511913 0.097910 0.146057 O\n0.989440 0.094519 0.648577 O\n0.489227 0.596788 0.149747 O\n0.989440 0.905481 0.351423 O\n0.489227 0.403212 0.850253 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 3.3794860084749914,
"density_atomic": 0.09065260180270104,
"volume": 441.24491966658786,
"volume_molar": 6.643097539667712,
"formula_full": "Na3 Ca1 Mg1 Cr3 Si8 O24",
"formula_reduced": "Na3CaMgCr3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -318.99148735,
"energy_per_atom": -7.97478718375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.50648735,
"band_gap": 3.1858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0022367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.592000Z",
"spacegroup": 3
},
{
"id": "mp-693773",
"created_at": "2022-09-04T14:42:28.141256Z",
"structure_string": "Sc2 H32 C6 S6 O34 F18\n1.0\n8.465019 0.000000 0.000000\n0.000000 12.724199 0.000000\n0.000000 6.354101 11.143916\nSc H C S O F\n2 32 6 6 34 18\ndirect\n0.000000 0.654487 0.664519 Sc\n0.500000 0.333609 0.332504 Sc\n0.163086 0.480287 0.882613 H\n0.836914 0.480287 0.882613 H\n0.734821 0.760401 0.708981 H\n0.265179 0.760401 0.708981 H\n0.153183 0.875108 0.640227 H\n0.846817 0.875108 0.640227 H\n0.280711 0.531510 0.770036 H\n0.719289 0.531510 0.770036 H\n0.906015 0.431170 0.668301 H\n0.093985 0.431170 0.668301 H\n0.723005 0.719063 0.520593 H\n0.276995 0.719063 0.520593 H\n0.164343 0.645241 0.477735 H\n0.835657 0.645241 0.477735 H\n0.671017 0.359312 0.516368 H\n0.328983 0.359312 0.516368 H\n0.210333 0.289848 0.473759 H\n0.789667 0.289848 0.473759 H\n0.593456 0.562108 0.328011 H\n0.406544 0.562108 0.328011 H\n0.406241 0.106424 0.561091 H\n0.593759 0.106424 0.561091 H\n0.789195 0.474406 0.234665 H\n0.210805 0.474406 0.234665 H\n0.671077 0.122297 0.359253 H\n0.328923 0.122297 0.359253 H\n0.211322 0.235256 0.290386 H\n0.788678 0.235256 0.290386 H\n0.670576 0.518213 0.122823 H\n0.329424 0.518213 0.122823 H\n0.406241 0.330247 0.107681 H\n0.593759 0.330247 0.107681 H\n0.500000 0.828584 0.924249 C\n0.500000 0.246585 0.829577 C\n0.000000 0.074779 0.753884 C\n0.500000 0.923712 0.247335 C\n0.000000 0.754023 0.171586 C\n0.000000 0.170425 0.074983 C\n0.500000 0.687187 0.913654 S\n0.500000 0.398677 0.690964 S\n0.500000 0.913276 0.398117 S\n0.000000 0.084925 0.603279 S\n0.000000 0.603124 0.311798 S\n0.000000 0.311690 0.085401 S\n0.645581 0.626187 0.974037 O\n0.354419 0.626187 0.974037 O\n0.500000 0.731299 0.783495 O\n0.824415 0.542504 0.795787 O\n0.175585 0.542504 0.795787 O\n0.161520 0.786358 0.670193 O\n0.838480 0.786358 0.670193 O\n0.500000 0.485347 0.735452 O\n0.000000 0.482114 0.646935 O\n0.645880 0.973192 0.399479 O\n0.354120 0.973192 0.399479 O\n0.174336 0.678006 0.534042 O\n0.825664 0.678006 0.534042 O\n0.500000 0.781723 0.483653 O\n0.353900 0.399148 0.629956 O\n0.646100 0.399148 0.629956 O\n0.145787 0.603233 0.373450 O\n0.854213 0.603233 0.373450 O\n0.000000 0.215216 0.517999 O\n0.689438 0.334200 0.455769 O\n0.310562 0.334200 0.455769 O\n0.145400 0.023134 0.602280 O\n0.854600 0.023134 0.602280 O\n0.500000 0.510773 0.355688 O\n0.500000 0.137998 0.511122 O\n0.000000 0.514984 0.269997 O\n0.688074 0.209133 0.333633 O\n0.311926 0.209133 0.333633 O\n0.313081 0.458454 0.209242 O\n0.686919 0.458454 0.209242 O\n0.000000 0.270452 0.213738 O\n0.500000 0.351113 0.137446 O\n0.145604 0.373663 0.023462 O\n0.854396 0.373663 0.023462 O\n0.000000 0.958586 0.842795 F\n0.629475 0.896257 0.869572 F\n0.370525 0.896257 0.869572 F\n0.000000 0.198307 0.958221 F\n0.629679 0.234478 0.896412 F\n0.370321 0.234478 0.896412 F\n0.500000 0.157389 0.801246 F\n0.129573 0.131076 0.764893 F\n0.870427 0.131076 0.764893 F\n0.629536 0.868617 0.234723 F\n0.370464 0.868617 0.234723 F\n0.000000 0.843966 0.198918 F\n0.129672 0.764783 0.105651 F\n0.870328 0.764783 0.105651 F\n0.500000 0.801827 0.040523 F\n0.129684 0.104165 0.129214 F\n0.870316 0.104165 0.129214 F\n0.500000 0.040962 0.158584 F\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Sc",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Sc",
"density": 1.7604953680348352,
"density_atomic": 0.08164504937224427,
"volume": 1200.3177259797908,
"volume_molar": 7.376002349564703,
"formula_full": "Sc2 H32 C6 S6 O34 F18",
"formula_reduced": "ScH16C3S3O17F9",
"formula_anonymous": "AB3C3D9E16F17",
"energy": -566.11169654,
"energy_per_atom": -5.776649964693878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.43769654,
"band_gap": 3.936,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.217000Z",
"spacegroup": 6
},
{
"id": "mp-605047",
"created_at": "2022-09-04T14:42:19.377076Z",
"structure_string": "P8 H24 C20 N8 Cl16 O4\n1.0\n8.430968 0.000000 0.000000\n0.000000 8.844557 0.000000\n0.000000 0.046276 16.288550\nP H C N Cl O\n8 24 20 8 16 4\ndirect\n0.181117 0.243415 0.187855 P\n0.681117 0.756585 0.312145 P\n0.818883 0.756585 0.812145 P\n0.318883 0.243415 0.687855 P\n0.419180 0.290752 0.072278 P\n0.919180 0.709248 0.427722 P\n0.580820 0.709248 0.927722 P\n0.080820 0.290752 0.572278 P\n0.870760 0.178550 0.182972 H\n0.370760 0.821450 0.317028 H\n0.129240 0.821450 0.817028 H\n0.629240 0.178550 0.682972 H\n0.866769 0.066091 0.091851 H\n0.366769 0.933909 0.408149 H\n0.133231 0.933909 0.908149 H\n0.633231 0.066091 0.591851 H\n0.819678 0.263315 0.086753 H\n0.319678 0.736685 0.413247 H\n0.180322 0.736685 0.913247 H\n0.680322 0.263315 0.586753 H\n0.430769 0.305238 0.908207 H\n0.930769 0.694762 0.591793 H\n0.569231 0.694762 0.091793 H\n0.069231 0.305238 0.408207 H\n0.230520 0.359975 0.887474 H\n0.730520 0.640025 0.612526 H\n0.769480 0.640025 0.112526 H\n0.269480 0.359975 0.387474 H\n0.286634 0.165654 0.882587 H\n0.786634 0.834346 0.617413 H\n0.713366 0.834346 0.117413 H\n0.213366 0.165654 0.382587 H\n0.110760 0.219186 0.020706 C\n0.610760 0.780814 0.479294 C\n0.889240 0.780814 0.979294 C\n0.389240 0.219186 0.520706 C\n0.365561 0.136487 0.150486 C\n0.865561 0.863513 0.349514 C\n0.634439 0.863513 0.849514 C\n0.134439 0.136487 0.650486 C\n0.298064 0.413122 0.146351 C\n0.798064 0.586878 0.353649 C\n0.701936 0.586878 0.853649 C\n0.201936 0.413122 0.646351 C\n0.894972 0.178109 0.116797 C\n0.394972 0.821891 0.383203 C\n0.105028 0.821891 0.883203 C\n0.605028 0.178109 0.616797 C\n0.306057 0.272455 0.915262 C\n0.806057 0.727545 0.584738 C\n0.693943 0.727545 0.084738 C\n0.193943 0.272455 0.415262 C\n0.064087 0.213372 0.103005 N\n0.564087 0.786628 0.396995 N\n0.935913 0.786628 0.896995 N\n0.435913 0.213372 0.603005 N\n0.269135 0.255466 0.003328 N\n0.769135 0.744534 0.496672 N\n0.730865 0.744534 0.996672 N\n0.230865 0.255466 0.503328 N\n0.325253 0.956687 0.109476 Cl\n0.825253 0.043313 0.390524 Cl\n0.674747 0.043313 0.890524 Cl\n0.174747 0.956687 0.609476 Cl\n0.510871 0.124848 0.229622 Cl\n0.010871 0.875152 0.270378 Cl\n0.489129 0.875152 0.770378 Cl\n0.989129 0.124848 0.729622 Cl\n0.184252 0.555888 0.099357 Cl\n0.684252 0.444112 0.400643 Cl\n0.815748 0.444112 0.900643 Cl\n0.315748 0.555888 0.599357 Cl\n0.419164 0.491743 0.225155 Cl\n0.919164 0.508257 0.274845 Cl\n0.580836 0.508257 0.774845 Cl\n0.080836 0.491743 0.725155 Cl\n0.015506 0.194705 0.964891 O\n0.515506 0.805295 0.535109 O\n0.984494 0.805295 0.035109 O\n0.484494 0.194705 0.464891 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P",
"density": 1.7164364865569788,
"density_atomic": 0.0658648998197445,
"volume": 1214.6074801440475,
"volume_molar": 9.143171516970447,
"formula_full": "P8 H24 C20 N8 Cl16 O4",
"formula_reduced": "P2H6C5N2Cl4O",
"formula_anonymous": "AB2C2D4E5F6",
"energy": -452.17109753,
"energy_per_atom": -5.652138719125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.71109753,
"band_gap": 2.6021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.705000Z",
"spacegroup": 14
},
{
"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.4783710070519867,
"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
"volume_molar": 7.103104523187552,
"formula_full": "Na4 H24 C4 N8 Cl4 O8",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -292.07571227999995,
"energy_per_atom": -5.61684062076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.23571228,
"band_gap": 4.8889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.576000Z",
"spacegroup": 31
},
{
"id": "mp-776480",
"created_at": "2022-09-04T14:42:28.349920Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.085610601595166,
"density_atomic": 0.08550784657032856,
"volume": 374.2346613030491,
"volume_molar": 7.042793148868397,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99620262,
"energy_per_atom": -7.499881331875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.42020262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.969000Z",
"spacegroup": 2
},
{
"id": "mp-1210434",
"created_at": "2022-09-04T14:42:25.183390Z",
"structure_string": "Re12 Pb6 C4 S4 N8 O52\n1.0\n16.338482 0.000000 0.000000\n0.000000 16.338482 0.000000\n0.000000 0.000000 6.026038\nRe Pb C S N O\n12 6 4 4 8 52\ndirect\n0.025614 0.819388 0.469157 Re\n0.974386 0.180612 0.469157 Re\n0.180612 0.025614 0.530843 Re\n0.474386 0.319388 0.530843 Re\n0.819388 0.974386 0.530843 Re\n0.525614 0.680612 0.530843 Re\n0.319388 0.525614 0.469157 Re\n0.680612 0.474386 0.469157 Re\n0.608510 0.891490 0.995375 Re\n0.391490 0.108510 0.995375 Re\n0.108510 0.608510 0.004625 Re\n0.891490 0.391490 0.004625 Re\n0.080744 0.419256 0.519742 Pb\n0.919256 0.580744 0.519742 Pb\n0.580744 0.080744 0.480258 Pb\n0.419256 0.919256 0.480258 Pb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.197114 0.302886 0.012486 C\n0.802886 0.697114 0.012486 C\n0.697114 0.197114 0.987514 C\n0.302886 0.802886 0.987514 C\n0.119523 0.380477 0.014149 S\n0.880477 0.619523 0.014149 S\n0.619523 0.119523 0.985851 S\n0.380477 0.880477 0.985851 S\n0.268742 0.337035 0.012747 N\n0.731258 0.662965 0.012747 N\n0.662965 0.268742 0.987253 N\n0.231258 0.837035 0.987253 N\n0.337035 0.731258 0.987253 N\n0.768742 0.162965 0.987253 N\n0.837035 0.768742 0.012747 N\n0.162965 0.231258 0.012747 N\n0.112750 0.995511 0.321064 O\n0.887250 0.004489 0.321064 O\n0.004489 0.112750 0.678936 O\n0.387250 0.495511 0.678936 O\n0.995511 0.887250 0.678936 O\n0.612750 0.504489 0.678936 O\n0.495511 0.612750 0.321064 O\n0.504489 0.387250 0.321064 O\n0.090608 0.713185 0.003062 O\n0.909392 0.286815 0.003062 O\n0.286815 0.090608 0.996938 O\n0.409392 0.213185 0.996938 O\n0.713185 0.909392 0.996938 O\n0.590608 0.786815 0.996938 O\n0.213185 0.590608 0.003062 O\n0.786815 0.409392 0.003062 O\n0.564508 0.935492 0.753443 O\n0.435492 0.064508 0.753443 O\n0.064508 0.564508 0.246557 O\n0.935492 0.435492 0.246557 O\n0.278117 0.978747 0.490489 O\n0.721883 0.021253 0.490489 O\n0.021253 0.278117 0.509511 O\n0.221883 0.478747 0.509511 O\n0.978747 0.721883 0.509511 O\n0.778117 0.521253 0.509511 O\n0.478747 0.778117 0.490489 O\n0.521253 0.221883 0.490489 O\n0.189468 0.310532 0.503426 O\n0.810532 0.689468 0.503426 O\n0.689468 0.189468 0.496574 O\n0.310532 0.810532 0.496574 O\n0.359567 0.496314 0.211551 O\n0.640433 0.503686 0.211551 O\n0.503686 0.359567 0.788449 O\n0.140433 0.996314 0.788449 O\n0.496314 0.640433 0.788449 O\n0.859567 0.003686 0.788449 O\n0.996314 0.859567 0.211551 O\n0.003686 0.140433 0.211551 O\n0.563269 0.936731 0.235119 O\n0.436731 0.063269 0.235119 O\n0.063269 0.563269 0.764881 O\n0.936731 0.436731 0.764881 O\n0.131284 0.809798 0.477598 O\n0.868716 0.190202 0.477598 O\n0.190202 0.131284 0.522402 O\n0.368716 0.309798 0.522402 O\n0.809798 0.868716 0.522402 O\n0.631284 0.690202 0.522402 O\n0.309798 0.631284 0.477598 O\n0.690202 0.368716 0.477598 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Re",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-Pb-Re-S",
"density": 4.746392612623663,
"density_atomic": 0.0534617508067984,
"volume": 1608.6267041793908,
"volume_molar": 11.264391212631597,
"formula_full": "Re12 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F26",
"energy": -652.13564006,
"energy_per_atom": -7.582972558837209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -614.39964006,
"band_gap": 0.0656999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.7918395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.913000Z",
"spacegroup": 113
},
{
"id": "mp-753882",
"created_at": "2022-09-04T14:42:19.485514Z",
"structure_string": "Li6 Mn1 V1 P2 C2 O14\n1.0\n0.477684 4.984407 0.000224\n-0.000550 0.000348 6.601329\n8.563596 0.141059 -0.000704\nLi Mn V P C O\n6 1 1 2 2 14\ndirect\n0.794297 0.250005 0.104399 Li\n0.202876 0.749999 0.895910 Li\n0.267295 0.024141 0.274623 Li\n0.267219 0.475741 0.274702 Li\n0.733723 0.523270 0.724863 Li\n0.733706 0.976821 0.724896 Li\n0.218286 0.249978 0.663128 Mn\n0.791947 0.750015 0.327133 V\n0.732621 0.249993 0.409031 P\n0.267057 0.750006 0.589666 P\n0.671231 0.750020 0.037688 C\n0.327075 0.249985 0.964943 C\n0.919814 0.749957 0.067504 O\n0.394502 0.249985 0.107300 O\n0.487696 0.750090 0.159091 O\n0.168769 0.749899 0.425593 O\n0.418113 0.249966 0.425643 O\n0.581607 0.750020 0.569303 O\n0.821562 0.250081 0.575800 O\n0.512806 0.249966 0.844701 O\n0.606161 0.750026 0.895478 O\n0.078568 0.250008 0.938010 O\n0.842740 0.066437 0.307460 O\n0.842595 0.433521 0.307445 O\n0.158807 0.933715 0.692829 O\n0.158927 0.566355 0.692862 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P-V",
"density": 2.7003001980997436,
"density_atomic": 0.09241839563285963,
"volume": 281.3292724025132,
"volume_molar": 6.516171070447377,
"formula_full": "Li6 Mn1 V1 P2 C2 O14",
"formula_reduced": "Li6MnVP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -190.37667765,
"energy_per_atom": -7.322179909615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.39067765,
"band_gap": 2.6874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0038627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.061000Z",
"spacegroup": 6
},
{
"id": "mp-1196828",
"created_at": "2022-09-04T14:42:21.229020Z",
"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mg-Na-O-P",
"density": 2.809331627650835,
"density_atomic": 0.09052241654974957,
"volume": 397.69154837150217,
"volume_molar": 6.652651342654264,
"formula_full": "Na4 Li4 Mg4 P4 O16 F4",
"formula_reduced": "NaLiMgPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.72459611,
"energy_per_atom": -6.520127669722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.88459611,
"band_gap": 5.1228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.146000Z",
"spacegroup": 14
},
{
"id": "mp-1221003",
"created_at": "2022-09-04T14:42:21.413072Z",
"structure_string": "Nd2 Ag2 H36 C40 N12 O24\n1.0\n6.939755 -0.212930 1.557589\n1.216083 12.059421 2.204652\n0.143421 -0.131772 14.754217\nNd Ag H C N O\n2 2 36 40 12 24\ndirect\n0.832825 0.482271 0.304273 Nd\n0.167175 0.517729 0.695727 Nd\n0.735408 0.076836 0.990332 Ag\n0.264592 0.923164 0.009668 Ag\n0.873506 0.106384 0.748542 H\n0.126494 0.893616 0.251458 H\n0.099241 0.222518 0.210721 H\n0.900759 0.777482 0.789279 H\n0.185577 0.330606 0.391534 H\n0.814423 0.669394 0.608466 H\n0.820716 0.064005 0.350305 H\n0.179284 0.935995 0.649695 H\n0.413655 0.577937 0.343445 H\n0.586345 0.422063 0.656555 H\n0.346935 0.327923 0.175049 H\n0.653065 0.672077 0.824951 H\n0.370512 0.941975 0.762355 H\n0.629488 0.058025 0.237645 H\n0.689840 0.213678 0.602106 H\n0.310160 0.786322 0.397894 H\n0.431963 0.579305 0.447301 H\n0.568037 0.420695 0.552699 H\n0.848576 0.435248 0.966976 H\n0.151424 0.564752 0.033024 H\n0.853874 0.652247 0.441704 H\n0.146126 0.347753 0.558296 H\n0.296611 0.405258 0.301626 H\n0.703389 0.594742 0.698374 H\n0.694262 0.859574 0.621597 H\n0.305738 0.140426 0.378403 H\n0.583297 0.701153 0.251203 H\n0.416703 0.298847 0.748797 H\n0.152776 0.211345 0.920099 H\n0.847224 0.788655 0.079901 H\n0.425253 0.268095 0.888120 H\n0.574747 0.731905 0.111880 H\n0.751607 0.748330 0.285622 H\n0.248393 0.251670 0.714378 H\n0.057059 0.600893 0.391127 H\n0.942941 0.399107 0.608873 H\n0.430764 0.332333 0.103085 C\n0.569236 0.667667 0.896915 C\n0.077968 0.202568 0.145159 C\n0.922032 0.797432 0.854841 C\n0.678098 0.424509 0.153463 C\n0.321902 0.575491 0.846537 C\n0.782253 0.055192 0.426926 C\n0.217747 0.944808 0.573074 C\n0.709662 0.140183 0.568258 C\n0.290338 0.859817 0.431742 C\n0.713760 0.394049 0.985580 C\n0.286240 0.605951 0.014420 C\n0.783185 0.846367 0.434874 C\n0.216815 0.153633 0.565126 C\n0.606836 0.382328 0.078638 C\n0.393164 0.617672 0.921362 C\n0.645057 0.354540 0.916436 C\n0.354943 0.645460 0.083564 C\n0.105874 0.196897 0.996348 C\n0.894126 0.803103 0.003652 C\n0.483789 0.979066 0.782419 C\n0.516211 0.020934 0.217581 C\n0.366700 0.290000 0.034675 C\n0.633300 0.710000 0.965325 C\n0.739492 0.065338 0.776168 C\n0.260508 0.934662 0.223832 C\n0.687043 0.035653 0.620962 C\n0.312957 0.964347 0.379038 C\n0.474142 0.300058 0.942181 C\n0.525858 0.699942 0.057819 C\n0.777794 0.263187 0.413247 C\n0.222206 0.736813 0.586753 C\n0.710902 0.940778 0.578920 C\n0.289098 0.059222 0.421080 C\n0.757120 0.150154 0.470175 C\n0.242880 0.849846 0.529825 C\n0.746787 0.372923 0.813404 C\n0.253213 0.627077 0.186596 C\n0.759029 0.950163 0.480501 C\n0.240971 0.049837 0.519499 C\n0.639144 0.026206 0.721590 N\n0.360856 0.973794 0.278410 N\n0.650952 0.042859 0.865462 N\n0.349048 0.957141 0.134538 N\n0.191728 0.234582 0.057767 N\n0.808272 0.765418 0.942233 N\n0.933908 0.147733 0.138602 N\n0.066092 0.852267 0.861398 N\n0.952544 0.144502 0.043978 N\n0.047456 0.855498 0.956022 N\n0.488627 0.988304 0.869595 N\n0.511373 0.011696 0.130405 N\n0.724567 0.696822 0.245272 O\n0.275433 0.303178 0.754728 O\n0.825323 0.272734 0.323966 O\n0.174677 0.727266 0.676034 O\n0.559624 0.439405 0.230987 O\n0.440376 0.560595 0.769013 O\n0.749167 0.348225 0.455740 O\n0.250833 0.651775 0.544260 O\n0.855318 0.444384 0.138960 O\n0.144682 0.555616 0.861040 O\n0.921222 0.585156 0.411793 O\n0.078778 0.414844 0.588207 O\n0.779341 0.754301 0.490853 O\n0.220659 0.245699 0.509147 O\n0.169952 0.375468 0.331161 O\n0.830048 0.624532 0.668839 O\n0.803729 0.856982 0.346288 O\n0.196271 0.143018 0.653712 O\n0.489397 0.544384 0.391065 O\n0.510603 0.455616 0.608935 O\n0.895096 0.428384 0.793815 O\n0.104904 0.571616 0.206185 O\n0.678451 0.334388 0.753689 O\n0.321549 0.665612 0.246311 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Nd",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-Nd-O",
"density": 2.110563484183268,
"density_atomic": 0.09372997966808716,
"volume": 1237.597622561901,
"volume_molar": 6.424988868369931,
"formula_full": "Nd2 Ag2 H36 C40 N12 O24",
"formula_reduced": "NdAgH18C20(NO2)6",
"formula_anonymous": "ABC6D12E18F20",
"energy": -803.1653860700001,
"energy_per_atom": -6.923839535086207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -786.67738607,
"band_gap": 3.0325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.065000Z",
"spacegroup": 2
},
{
"id": "mp-1233868",
"created_at": "2022-09-04T14:42:21.315853Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.436596 -5.804114 0.021074\n-6.079550 0.373599 0.062390\n0.092921 0.034785 -7.956690\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.580253 0.463018 0.731635 Sr\n0.949568 0.978174 0.272411 Sr\n0.965777 0.075749 0.812925 Pr\n0.444323 0.484468 0.237257 Pr\n0.214143 0.731972 0.724977 Mg\n0.966353 0.531684 0.012389 Fe\n0.455527 0.011179 0.482170 Fe\n0.021311 0.488591 0.485789 Ru\n0.485577 0.981692 0.005319 Ru\n0.007517 0.435769 0.745523 O\n0.400914 0.039941 0.745778 O\n0.034680 0.580558 0.253752 O\n0.517529 0.903314 0.246692 O\n0.207101 0.244395 0.438298 O\n0.703386 0.277768 0.019883 O\n0.760171 0.791725 0.971028 O\n0.367002 0.663148 0.518494 O\n0.928606 0.786909 0.581146 O\n0.290265 0.685516 0.962394 O\n0.220684 0.167520 0.050550 O\n0.705499 0.307861 0.451591 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.866526256220941,
"density_atomic": 0.0751542429046398,
"volume": 279.42534164898785,
"volume_molar": 8.013041615815693,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.07833011,
"energy_per_atom": -7.527539529047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.32233011,
"band_gap": 0.0589000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9963443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.723000Z",
"spacegroup": 1
},
{
"id": "mp-1197156",
"created_at": "2022-09-04T14:42:19.622130Z",
"structure_string": "Ni2 H40 C24 S4 N4 O16\n1.0\n5.242584 0.000000 0.000000\n0.000000 13.313094 0.000000\n0.000000 12.535358 13.707181\nNi H C S N O\n2 40 24 4 4 16\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.326870 0.057465 0.338082 H\n0.173130 0.057465 0.838082 H\n0.673130 0.942535 0.661918 H\n0.826870 0.942535 0.161918 H\n0.083739 0.007877 0.408118 H\n0.416261 0.007877 0.908118 H\n0.916261 0.992123 0.591882 H\n0.583739 0.992123 0.091882 H\n0.483484 0.158585 0.166426 H\n0.016516 0.158585 0.666426 H\n0.516516 0.841415 0.833574 H\n0.983484 0.841415 0.333574 H\n0.647319 0.027529 0.247386 H\n0.852681 0.027529 0.747386 H\n0.352681 0.972471 0.752614 H\n0.147319 0.972471 0.252614 H\n0.129202 0.415557 0.664813 H\n0.370798 0.415557 0.164813 H\n0.870798 0.584443 0.335187 H\n0.629202 0.584443 0.835187 H\n0.338946 0.336407 0.765797 H\n0.161054 0.336407 0.265797 H\n0.661054 0.663593 0.234203 H\n0.838946 0.663593 0.734203 H\n0.226150 0.506856 0.699776 H\n0.273850 0.506856 0.199776 H\n0.773850 0.493144 0.300224 H\n0.726150 0.493144 0.800224 H\n0.709375 0.309687 0.692407 H\n0.790625 0.309687 0.192407 H\n0.290625 0.690313 0.307593 H\n0.209375 0.690313 0.807593 H\n0.473482 0.353867 0.606418 H\n0.026518 0.353867 0.106418 H\n0.526518 0.646133 0.393582 H\n0.973482 0.646133 0.893582 H\n0.766295 0.448429 0.564426 H\n0.733705 0.448429 0.064426 H\n0.233705 0.551571 0.435574 H\n0.266295 0.551571 0.935574 H\n0.512624 0.725294 0.570027 C\n0.987376 0.725294 0.070027 C\n0.487376 0.274706 0.429973 C\n0.012624 0.274706 0.929973 C\n0.584910 0.613934 0.577343 C\n0.915090 0.613934 0.077343 C\n0.415090 0.386066 0.422657 C\n0.084910 0.386066 0.922657 C\n0.786045 0.699192 0.502038 C\n0.713955 0.699192 0.002038 C\n0.213955 0.300808 0.497962 C\n0.286045 0.300808 0.997962 C\n0.710874 0.809599 0.498971 C\n0.789126 0.809599 0.998971 C\n0.289126 0.190401 0.501029 C\n0.210874 0.190401 0.001029 C\n0.286013 0.433787 0.693979 C\n0.213987 0.433787 0.193979 C\n0.713987 0.566213 0.306021 C\n0.786013 0.566213 0.806021 C\n0.621901 0.395358 0.621881 C\n0.878099 0.395358 0.121881 C\n0.378099 0.604642 0.378119 C\n0.121901 0.604642 0.878119 C\n0.303407 0.769663 0.612176 S\n0.196593 0.769663 0.112176 S\n0.696593 0.230337 0.387824 S\n0.803407 0.230337 0.887824 S\n0.504036 0.488289 0.628432 N\n0.995964 0.488289 0.128432 N\n0.495964 0.511711 0.371568 N\n0.004036 0.511711 0.871568 N\n0.937255 0.683035 0.458747 O\n0.562745 0.683035 0.958747 O\n0.062745 0.316965 0.541253 O\n0.437255 0.316965 0.041253 O\n0.769489 0.931560 0.455030 O\n0.730511 0.931560 0.955030 O\n0.230511 0.068440 0.544970 O\n0.269489 0.068440 0.044970 O\n0.247221 0.058809 0.385640 O\n0.252779 0.058809 0.885640 O\n0.752779 0.941191 0.614360 O\n0.747221 0.941191 0.114360 O\n0.478996 0.069718 0.235029 O\n0.021004 0.069718 0.735029 O\n0.521004 0.930282 0.764971 O\n0.978996 0.930282 0.264971 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.5382506860453908,
"density_atomic": 0.09407407693979275,
"volume": 956.6928842427001,
"volume_molar": 6.401488014444362,
"formula_full": "Ni2 H40 C24 S4 N4 O16",
"formula_reduced": "NiH20C12S2(NO4)2",
"formula_anonymous": "AB2C2D8E12F20",
"energy": -548.82148176,
"energy_per_atom": -6.098016464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.29148176,
"band_gap": 2.5194,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9979627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.469000Z",
"spacegroup": 14
}
]
}