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=12146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12144",
"results": [
{
"id": "mp-772544",
"created_at": "2022-09-04T14:42:51.703063Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.615331 0.000000 0.000000\n0.000000 8.910148 0.000000\n0.000000 0.289890 10.297041\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.501171 0.083354 0.880160 Na\n0.498829 0.083354 0.380160 Na\n0.249404 0.261725 0.626528 Na\n0.750596 0.261725 0.126528 Na\n0.752183 0.739014 0.874127 Na\n0.249355 0.737958 0.874677 Na\n0.750645 0.737958 0.374677 Na\n0.247817 0.739014 0.374127 Na\n0.740542 0.273339 0.622593 Li\n0.259458 0.273339 0.122593 Li\n0.992100 0.915755 0.625540 Li\n0.007900 0.915755 0.125540 Li\n0.002219 0.348947 0.891801 Fe\n0.997781 0.348947 0.391801 Fe\n0.498936 0.648373 0.609503 Fe\n0.501064 0.648373 0.109503 Fe\n0.505279 0.411263 0.852951 P\n0.494721 0.411263 0.352951 P\n0.994072 0.587096 0.649994 P\n0.005928 0.587096 0.149994 P\n0.998102 0.053257 0.860892 C\n0.001898 0.053257 0.360892 C\n0.508440 0.946788 0.634380 C\n0.491560 0.946788 0.134380 C\n0.526790 0.090989 0.639760 O\n0.473210 0.090989 0.139760 O\n0.999983 0.094477 0.981150 O\n0.000017 0.094477 0.481150 O\n0.994239 0.154410 0.766252 O\n0.005761 0.154410 0.266252 O\n0.315823 0.315764 0.893162 O\n0.691792 0.316536 0.897975 O\n0.308208 0.316536 0.397975 O\n0.684177 0.315764 0.393162 O\n0.514070 0.430750 0.701500 O\n0.978833 0.433646 0.584393 O\n0.485930 0.430750 0.201500 O\n0.021167 0.433646 0.084393 O\n0.501053 0.565339 0.916543 O\n0.998615 0.561842 0.800060 O\n0.498947 0.565339 0.416543 O\n0.001385 0.561842 0.300060 O\n0.812099 0.692528 0.613019 O\n0.184975 0.679652 0.607410 O\n0.815025 0.679652 0.107410 O\n0.187901 0.692528 0.113019 O\n0.497941 0.863350 0.740644 O\n0.502059 0.863350 0.240644 O\n0.499195 0.880982 0.523231 O\n0.500805 0.880982 0.023231 O\n0.000597 0.912864 0.831755 O\n0.999403 0.912864 0.331755 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8863281382113213,
"density_atomic": 0.08567505752146695,
"volume": 606.9444422254488,
"volume_molar": 7.029047816502578,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.20369166,
"energy_per_atom": -7.080840224230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.94369166,
"band_gap": 3.6297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.074000Z",
"spacegroup": 7
},
{
"id": "mp-1198947",
"created_at": "2022-09-04T14:42:46.958275Z",
"structure_string": "Fe4 Hg8 C24 S8 N8 O16\n1.0\n-7.359762 7.359762 7.211735\n7.359762 -7.359762 7.211735\n7.359762 7.359762 -7.211735\nFe Hg C S N O\n4 8 24 8 8 16\ndirect\n0.553704 0.053704 0.500000 Fe\n0.303704 0.303704 0.000000 Fe\n0.696296 0.696296 0.000000 Fe\n0.946296 0.446296 0.500000 Fe\n0.297832 0.947178 0.436645 Hg\n0.510532 0.861186 0.563355 Hg\n0.111186 0.047832 0.850654 Hg\n0.197178 0.260532 0.149346 Hg\n0.952168 0.802822 0.063355 Hg\n0.739468 0.888814 0.936645 Hg\n0.138814 0.702168 0.649346 Hg\n0.052822 0.489468 0.350654 Hg\n0.739600 0.096981 0.558590 C\n0.538390 0.181009 0.441410 C\n0.431009 0.489600 0.142619 C\n0.346981 0.288390 0.857381 C\n0.510400 0.653019 0.941410 C\n0.711610 0.568991 0.058590 C\n0.818991 0.260400 0.357381 C\n0.903019 0.461610 0.642619 C\n0.489590 0.915422 0.323045 C\n0.592377 0.166545 0.676955 C\n0.416545 0.239590 0.074168 C\n0.165422 0.342377 0.925832 C\n0.760410 0.834578 0.176955 C\n0.657623 0.583455 0.823045 C\n0.833455 0.510410 0.425832 C\n0.084578 0.407623 0.574168 C\n0.060553 0.919897 0.503798 C\n0.416099 0.556755 0.496202 C\n0.806755 0.810553 0.640656 C\n0.169897 0.166099 0.359344 C\n0.189447 0.830103 0.996202 C\n0.833901 0.193245 0.003798 C\n0.443245 0.939447 0.859344 C\n0.080103 0.583901 0.140656 C\n0.056941 0.816930 0.379375 S\n0.437555 0.677566 0.620625 S\n0.927566 0.806941 0.740011 S\n0.066930 0.187555 0.259989 S\n0.193059 0.933070 0.120625 S\n0.812445 0.072434 0.879375 S\n0.322434 0.943059 0.759989 S\n0.183070 0.562445 0.240011 S\n0.239727 0.148176 0.430113 N\n0.718063 0.809614 0.569887 N\n0.059614 0.989727 0.591551 N\n0.398176 0.468063 0.408449 N\n0.010273 0.601824 0.069887 N\n0.531937 0.940386 0.930113 N\n0.190386 0.760273 0.908449 N\n0.851824 0.281937 0.091551 N\n0.846500 0.134601 0.586279 O\n0.548322 0.260221 0.413721 O\n0.510221 0.596500 0.211899 O\n0.384601 0.298322 0.788101 O\n0.403500 0.615399 0.913721 O\n0.701678 0.489779 0.086279 O\n0.739779 0.153500 0.288101 O\n0.865399 0.451678 0.711899 O\n0.451270 0.832164 0.223017 O\n0.609148 0.228253 0.776983 O\n0.478253 0.201270 0.119106 O\n0.082164 0.359148 0.880894 O\n0.798730 0.917836 0.276983 O\n0.640852 0.521747 0.723017 O\n0.771747 0.548730 0.380894 O\n0.167836 0.390852 0.619106 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Fe",
"Hg",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-Hg-N-O-S",
"density": 2.912851149264841,
"density_atomic": 0.043519271899817746,
"volume": 1562.5261414422878,
"volume_molar": 13.837871124919303,
"formula_full": "Fe4 Hg8 C24 S8 N8 O16",
"formula_reduced": "FeHg2C6S2(NO2)2",
"formula_anonymous": "AB2C2D2E4F6",
"energy": -454.71307359,
"energy_per_atom": -6.686956964558824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.78507359,
"band_gap": 2.3875,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0150155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.510000Z",
"spacegroup": 88
},
{
"id": "mp-1233848",
"created_at": "2022-09-04T14:42:52.430097Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.696736 0.046360 0.106024\n0.042792 6.157090 -0.096588\n0.167082 -0.142075 8.517615\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.516411 0.457498 0.767836 La\n0.048973 0.106288 0.217971 La\n0.908203 0.693482 0.418006 Mg\n0.057407 0.356616 0.574535 Co\n0.504611 0.004364 0.956478 Co\n0.992083 0.528838 0.996226 Sb\n0.493212 0.009560 0.507184 Sb\n0.461416 0.581662 0.223218 Pb\n0.964152 0.973549 0.770132 Pb\n0.698216 0.940064 0.311560 O\n0.091099 0.541969 0.764492 O\n0.369828 0.073068 0.729384 O\n0.923447 0.491927 0.230460 O\n0.213403 0.847124 0.418727 O\n0.688910 0.696098 0.968066 O\n0.745874 0.223428 0.577719 O\n0.281402 0.333960 0.025108 O\n0.312873 0.268375 0.424375 O\n0.805407 0.250819 0.961296 O\n0.649782 0.735689 0.581225 O\n0.178050 0.802287 0.042668 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 7.063114351671233,
"density_atomic": 0.07033938666519889,
"volume": 298.5525037338712,
"volume_molar": 8.561548579694277,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.07548630000002,
"energy_per_atom": -6.908356490476192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.5554863,
"band_gap": 0.6623000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.549000Z",
"spacegroup": 1
},
{
"id": "mp-1199113",
"created_at": "2022-09-04T14:42:40.360118Z",
"structure_string": "Na4 Tb4 P8 H8 C4 O28\n1.0\n15.195571 0.000000 0.000000\n0.000000 6.638127 0.000000\n0.000000 0.180184 6.730059\nNa Tb P H C O\n4 4 8 8 4 28\ndirect\n0.028066 0.860787 0.203212 Na\n0.528066 0.639213 0.796788 Na\n0.971934 0.139213 0.796788 Na\n0.471934 0.360787 0.203212 Na\n0.897680 0.403715 0.326628 Tb\n0.397680 0.096285 0.673372 Tb\n0.102320 0.596285 0.673372 Tb\n0.602320 0.903715 0.326628 Tb\n0.092371 0.367881 0.181131 P\n0.592371 0.132119 0.818869 P\n0.907629 0.632119 0.818869 P\n0.407629 0.867881 0.181131 P\n0.838909 0.898124 0.468703 P\n0.338909 0.601876 0.531297 P\n0.161091 0.101876 0.531297 P\n0.661091 0.398124 0.468703 P\n0.761265 0.678852 0.697906 H\n0.261265 0.821148 0.302094 H\n0.238735 0.321148 0.302094 H\n0.738735 0.178852 0.697906 H\n0.799336 0.892269 0.822127 H\n0.299336 0.607731 0.177873 H\n0.200664 0.107731 0.177873 H\n0.700664 0.392269 0.822127 H\n0.818161 0.778976 0.713222 C\n0.318161 0.721024 0.286778 C\n0.181839 0.221024 0.286778 C\n0.681839 0.278976 0.713222 C\n0.896055 0.753900 0.349541 O\n0.396055 0.746100 0.650459 O\n0.103945 0.246100 0.650459 O\n0.603945 0.253900 0.349541 O\n0.942318 0.478849 0.666479 O\n0.442318 0.021151 0.333521 O\n0.057682 0.521151 0.333521 O\n0.557682 0.978849 0.666479 O\n0.752338 0.435038 0.376303 O\n0.252338 0.064962 0.623697 O\n0.247662 0.564962 0.623697 O\n0.747662 0.935038 0.376303 O\n0.873649 0.520929 0.006353 O\n0.373649 0.979071 0.993647 O\n0.126351 0.479071 0.993647 O\n0.626351 0.020929 0.006353 O\n0.015225 0.221195 0.139031 O\n0.515225 0.278805 0.860969 O\n0.984775 0.778805 0.860969 O\n0.484775 0.721195 0.139031 O\n0.887694 0.097942 0.505297 O\n0.387694 0.402058 0.494703 O\n0.112306 0.902058 0.494703 O\n0.612306 0.597942 0.505297 O\n0.839998 0.171533 0.087603 O\n0.339998 0.328467 0.912397 O\n0.160002 0.828467 0.912397 O\n0.660002 0.671533 0.087603 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"Tb",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-P-Tb",
"density": 3.619048332172801,
"density_atomic": 0.08249100113055904,
"volume": 678.8619271497073,
"volume_molar": 7.300360860536434,
"formula_full": "Na4 Tb4 P8 H8 C4 O28",
"formula_reduced": "NaTbP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -385.88961027,
"energy_per_atom": -6.890885897678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.65361027,
"band_gap": 0.4361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0027897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.713000Z",
"spacegroup": 14
},
{
"id": "mp-1200006",
"created_at": "2022-09-04T14:42:46.383070Z",
"structure_string": "Ag16 H128 C48 S32 N16 O48\n1.0\n9.264681 0.000000 0.000000\n-0.000000 17.220560 0.000000\n0.000000 0.000000 21.866226\nAg H C S N O\n16 128 48 32 16 48\ndirect\n0.587237 0.759015 0.470613 Ag\n0.087237 0.740985 0.529387 Ag\n0.412763 0.259015 0.029387 Ag\n0.912763 0.240985 0.970613 Ag\n0.412763 0.240985 0.529387 Ag\n0.912763 0.259015 0.470613 Ag\n0.587237 0.740985 0.970613 Ag\n0.087237 0.759015 0.029387 Ag\n0.466626 0.759149 0.670307 Ag\n0.966626 0.740851 0.329693 Ag\n0.533374 0.259149 0.829693 Ag\n0.033374 0.240851 0.170307 Ag\n0.533374 0.240851 0.329693 Ag\n0.033374 0.259149 0.670307 Ag\n0.466626 0.740851 0.170307 Ag\n0.966626 0.759149 0.829693 Ag\n0.437623 0.581406 0.748346 H\n0.937623 0.918594 0.251654 H\n0.562377 0.081406 0.751654 H\n0.062377 0.418594 0.248346 H\n0.562377 0.418594 0.251654 H\n0.062377 0.081406 0.748346 H\n0.437623 0.918594 0.248346 H\n0.937623 0.581406 0.751654 H\n0.565478 0.556696 0.689463 H\n0.065478 0.943304 0.310537 H\n0.434522 0.056696 0.810537 H\n0.934522 0.443304 0.189463 H\n0.434522 0.443304 0.310537 H\n0.934522 0.056696 0.689463 H\n0.565478 0.943304 0.189463 H\n0.065478 0.556696 0.810537 H\n0.608547 0.538143 0.767414 H\n0.108547 0.961857 0.232586 H\n0.391453 0.038143 0.732586 H\n0.891453 0.461857 0.267414 H\n0.391453 0.461857 0.232586 H\n0.891453 0.038143 0.767414 H\n0.608547 0.961857 0.267414 H\n0.108547 0.538143 0.732586 H\n0.568538 0.770372 0.809687 H\n0.068538 0.729628 0.190313 H\n0.431462 0.270372 0.690313 H\n0.931462 0.229628 0.309687 H\n0.431462 0.229628 0.190313 H\n0.931462 0.270372 0.809687 H\n0.568538 0.729628 0.309687 H\n0.068538 0.770372 0.690313 H\n0.486683 0.679061 0.827404 H\n0.986683 0.820939 0.172596 H\n0.513317 0.179061 0.672596 H\n0.013317 0.320939 0.327404 H\n0.513317 0.320939 0.172596 H\n0.013317 0.179061 0.827404 H\n0.486683 0.820939 0.327404 H\n0.986683 0.679061 0.672596 H\n0.625865 0.955028 0.540734 H\n0.125865 0.544972 0.459266 H\n0.374135 0.455028 0.959266 H\n0.874135 0.044972 0.040734 H\n0.374135 0.044972 0.459266 H\n0.874135 0.455028 0.540734 H\n0.625865 0.544972 0.040734 H\n0.125865 0.955028 0.959266 H\n0.441658 0.930685 0.557622 H\n0.941658 0.569315 0.442378 H\n0.558342 0.430685 0.942378 H\n0.058342 0.069315 0.057622 H\n0.558342 0.069315 0.442378 H\n0.058342 0.430685 0.557622 H\n0.441658 0.569315 0.057622 H\n0.941658 0.930685 0.942378 H\n0.564608 0.953265 0.619030 H\n0.064608 0.546735 0.380970 H\n0.435392 0.453265 0.880970 H\n0.935392 0.046735 0.119030 H\n0.435392 0.046735 0.380970 H\n0.935392 0.453265 0.619030 H\n0.564608 0.546735 0.119030 H\n0.064608 0.953265 0.880970 H\n0.560190 0.584338 0.385008 H\n0.060190 0.915662 0.614992 H\n0.439810 0.084338 0.114992 H\n0.939810 0.415662 0.885008 H\n0.439810 0.415662 0.614992 H\n0.939810 0.084338 0.385008 H\n0.560190 0.915662 0.885008 H\n0.060190 0.584338 0.114992 H\n0.590430 0.553212 0.461591 H\n0.090430 0.946788 0.538409 H\n0.409570 0.053212 0.038409 H\n0.909570 0.446788 0.961591 H\n0.409570 0.446788 0.538409 H\n0.909570 0.053212 0.461591 H\n0.590430 0.946788 0.961591 H\n0.090430 0.553212 0.038409 H\n0.437581 0.515878 0.420684 H\n0.937581 0.984122 0.579316 H\n0.562419 0.015878 0.079316 H\n0.062419 0.484122 0.920684 H\n0.562419 0.484122 0.579316 H\n0.062419 0.015878 0.420684 H\n0.437581 0.984122 0.920684 H\n0.937581 0.515878 0.079316 H\n0.292450 0.627817 0.361590 H\n0.792450 0.872183 0.638410 H\n0.707550 0.127817 0.138410 H\n0.207550 0.372183 0.861590 H\n0.707550 0.372183 0.638410 H\n0.207550 0.127817 0.361590 H\n0.292450 0.872183 0.861590 H\n0.792450 0.627817 0.138410 H\n0.309206 0.727851 0.380068 H\n0.809206 0.772149 0.619932 H\n0.690794 0.227851 0.119932 H\n0.190794 0.272149 0.880068 H\n0.690794 0.272149 0.619932 H\n0.190794 0.227851 0.380068 H\n0.309206 0.772149 0.880068 H\n0.809206 0.727851 0.119932 H\n0.624939 0.932603 0.388063 H\n0.124939 0.567397 0.611937 H\n0.375061 0.432603 0.111937 H\n0.875061 0.067397 0.888063 H\n0.375061 0.067397 0.611937 H\n0.875061 0.432603 0.388063 H\n0.624939 0.567397 0.888063 H\n0.124939 0.932603 0.111937 H\n0.804614 0.920359 0.417716 H\n0.304614 0.579641 0.582284 H\n0.195386 0.420359 0.082284 H\n0.695386 0.079641 0.917716 H\n0.195386 0.079641 0.582284 H\n0.695386 0.420359 0.417716 H\n0.804614 0.579641 0.917716 H\n0.304614 0.920359 0.082284 H\n0.778872 0.934286 0.337437 H\n0.278872 0.565714 0.662563 H\n0.221128 0.434286 0.162563 H\n0.721128 0.065714 0.837437 H\n0.221128 0.065714 0.662563 H\n0.721128 0.434286 0.337437 H\n0.778872 0.565714 0.837437 H\n0.278872 0.934286 0.162563 H\n0.586696 0.707562 0.812674 C\n0.086696 0.792438 0.187326 C\n0.413304 0.207562 0.687326 C\n0.913304 0.292438 0.312674 C\n0.413304 0.292438 0.187326 C\n0.913304 0.207562 0.812674 C\n0.586696 0.792438 0.312674 C\n0.086696 0.707562 0.687326 C\n0.283008 0.670545 0.398601 C\n0.783008 0.829455 0.601399 C\n0.716992 0.170545 0.101399 C\n0.216992 0.329455 0.898601 C\n0.716992 0.329455 0.601399 C\n0.216992 0.170545 0.398601 C\n0.283008 0.829455 0.898601 C\n0.783008 0.670545 0.101399 C\n0.552253 0.577774 0.736422 C\n0.052253 0.922226 0.263578 C\n0.447747 0.077774 0.763578 C\n0.947747 0.422226 0.236422 C\n0.447747 0.422226 0.263578 C\n0.947747 0.077774 0.736422 C\n0.552253 0.922226 0.236422 C\n0.052253 0.577774 0.763578 C\n0.553365 0.927041 0.573671 C\n0.053365 0.572959 0.426329 C\n0.446635 0.427041 0.926329 C\n0.946635 0.072959 0.073671 C\n0.446635 0.072959 0.426329 C\n0.946635 0.427041 0.573671 C\n0.553365 0.572959 0.073671 C\n0.053365 0.927041 0.926329 C\n0.507128 0.566737 0.427583 C\n0.007128 0.933263 0.572417 C\n0.492872 0.066737 0.072417 C\n0.992872 0.433263 0.927583 C\n0.492872 0.433263 0.572417 C\n0.992872 0.066737 0.427583 C\n0.507128 0.933263 0.927583 C\n0.007128 0.566737 0.072417 C\n0.732637 0.909024 0.378969 C\n0.232637 0.590976 0.621031 C\n0.267363 0.409024 0.121031 C\n0.767363 0.090976 0.878969 C\n0.267363 0.090976 0.621031 C\n0.767363 0.409024 0.378969 C\n0.732637 0.590976 0.878969 C\n0.232637 0.909024 0.121031 C\n0.635420 0.673138 0.737018 S\n0.135420 0.826862 0.262982 S\n0.364580 0.173138 0.762982 S\n0.864580 0.326862 0.237018 S\n0.364580 0.326862 0.262982 S\n0.864580 0.173138 0.737018 S\n0.635420 0.826862 0.237018 S\n0.135420 0.673138 0.762982 S\n0.595054 0.824773 0.578353 S\n0.095054 0.675227 0.421647 S\n0.404946 0.324773 0.921647 S\n0.904946 0.175227 0.078353 S\n0.404946 0.175227 0.421647 S\n0.904946 0.324773 0.578353 S\n0.595054 0.675227 0.078353 S\n0.095054 0.824773 0.921647 S\n0.405307 0.646068 0.460931 S\n0.905307 0.853932 0.539069 S\n0.594693 0.146068 0.039069 S\n0.094693 0.353932 0.960931 S\n0.594693 0.353932 0.539069 S\n0.094693 0.146068 0.460931 S\n0.405307 0.853932 0.960931 S\n0.905307 0.646068 0.039069 S\n0.720950 0.804474 0.373074 S\n0.220950 0.695526 0.626926 S\n0.279050 0.304474 0.126926 S\n0.779050 0.195526 0.873074 S\n0.279050 0.195526 0.626926 S\n0.779050 0.304474 0.373074 S\n0.720950 0.695526 0.873074 S\n0.220950 0.804474 0.126926 S\n0.273550 0.883541 0.730769 N\n0.773550 0.616459 0.269231 N\n0.726450 0.383541 0.769231 N\n0.226450 0.116459 0.230769 N\n0.726450 0.116459 0.269231 N\n0.226450 0.383541 0.730769 N\n0.273550 0.616459 0.230769 N\n0.773550 0.883541 0.769231 N\n0.766359 0.636011 0.560880 N\n0.266359 0.863989 0.439120 N\n0.233641 0.136011 0.939120 N\n0.733641 0.363989 0.060880 N\n0.233641 0.363989 0.439120 N\n0.733641 0.136011 0.560880 N\n0.766359 0.863989 0.060880 N\n0.266359 0.636011 0.939120 N\n0.341586 0.823920 0.752382 O\n0.841586 0.676080 0.247618 O\n0.658414 0.323920 0.747618 O\n0.158414 0.176080 0.252382 O\n0.658414 0.176080 0.247618 O\n0.158414 0.323920 0.752382 O\n0.341586 0.676080 0.252382 O\n0.841586 0.823920 0.747618 O\n0.279540 0.897180 0.673927 O\n0.779540 0.602820 0.326073 O\n0.720460 0.397180 0.826073 O\n0.220460 0.102820 0.173927 O\n0.720460 0.102820 0.326073 O\n0.220460 0.397180 0.673927 O\n0.279540 0.602820 0.173927 O\n0.779540 0.897180 0.826073 O\n0.202750 0.925998 0.766582 O\n0.702750 0.574002 0.233418 O\n0.797250 0.425998 0.733418 O\n0.297250 0.074002 0.266582 O\n0.797250 0.074002 0.233418 O\n0.297250 0.425998 0.766582 O\n0.202750 0.574002 0.266582 O\n0.702750 0.925998 0.733418 O\n0.793297 0.671860 0.510451 O\n0.293297 0.828140 0.489549 O\n0.206703 0.171860 0.989549 O\n0.706703 0.328140 0.010451 O\n0.206703 0.328140 0.489549 O\n0.706703 0.171860 0.510451 O\n0.793297 0.828140 0.010451 O\n0.293297 0.671860 0.989549 O\n0.637091 0.621788 0.575718 O\n0.137091 0.878212 0.424282 O\n0.362909 0.121788 0.924282 O\n0.862909 0.378212 0.075718 O\n0.362909 0.378212 0.424282 O\n0.862909 0.121788 0.575718 O\n0.637091 0.878212 0.075718 O\n0.137091 0.621788 0.924282 O\n0.870340 0.616147 0.594883 O\n0.370340 0.883853 0.405117 O\n0.129660 0.116147 0.905117 O\n0.629660 0.383853 0.094883 O\n0.129660 0.383853 0.405117 O\n0.629660 0.116147 0.594883 O\n0.870340 0.883853 0.094883 O\n0.370340 0.616147 0.905117 O\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-S",
"density": 2.1179538710328996,
"density_atomic": 0.08255453103170887,
"volume": 3488.603186291257,
"volume_molar": 7.294742862371685,
"formula_full": "Ag16 H128 C48 S32 N16 O48",
"formula_reduced": "AgH8C3S2NO3",
"formula_anonymous": "ABC2D3E3F8",
"energy": -1534.97359575,
"energy_per_atom": -5.3297694296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1480.12559575,
"band_gap": 2.8787000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 61
},
{
"id": "mp-766814",
"created_at": "2022-09-04T14:42:44.339919Z",
"structure_string": "Li12 Mn1 Co3 P4 C4 O28\n1.0\n6.493189 0.000000 0.000000\n0.000000 8.460671 0.000000\n0.000000 0.854054 9.993120\nLi Mn Co P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900718 0.617345 Li\n0.000000 0.906175 0.117858 Li\n0.226749 0.722420 0.874106 Li\n0.773251 0.722420 0.874106 Li\n0.228258 0.724743 0.376450 Li\n0.771742 0.724743 0.376450 Li\n0.726820 0.277600 0.626257 Li\n0.273180 0.277600 0.626257 Li\n0.726508 0.276114 0.122355 Li\n0.273492 0.276114 0.122355 Li\n0.500000 0.098163 0.883285 Li\n0.500000 0.098786 0.383758 Li\n0.000000 0.339250 0.388505 Mn\n0.500000 0.668019 0.605420 Co\n0.500000 0.668862 0.104481 Co\n0.000000 0.331549 0.895212 Co\n0.000000 0.585901 0.641358 P\n0.000000 0.589853 0.136290 P\n0.500000 0.413415 0.861034 P\n0.500000 0.412898 0.361977 P\n0.500000 0.962207 0.649350 C\n0.500000 0.962838 0.149165 C\n0.000000 0.038265 0.849959 C\n0.000000 0.032198 0.350933 C\n0.500000 0.927535 0.526110 O\n0.000000 0.892451 0.819061 O\n0.500000 0.928350 0.026119 O\n0.500000 0.844945 0.743078 O\n0.000000 0.885472 0.320384 O\n0.500000 0.845233 0.242899 O\n0.186709 0.689771 0.589108 O\n0.813291 0.689771 0.589108 O\n0.187210 0.691669 0.083617 O\n0.812790 0.691669 0.083617 O\n0.500000 0.579755 0.913890 O\n0.000000 0.566853 0.797650 O\n0.500000 0.580048 0.414672 O\n0.000000 0.574423 0.292318 O\n0.500000 0.433186 0.705155 O\n0.000000 0.419530 0.589910 O\n0.500000 0.434140 0.205503 O\n0.000000 0.420225 0.088538 O\n0.313368 0.309245 0.912915 O\n0.686632 0.309245 0.912915 O\n0.684270 0.309001 0.414585 O\n0.315730 0.309001 0.414585 O\n0.000000 0.154976 0.756120 O\n0.500000 0.107701 0.681438 O\n0.000000 0.145595 0.254295 O\n0.000000 0.074022 0.973150 O\n0.500000 0.108296 0.181294 O\n0.000000 0.067045 0.473701 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Mn-O-P",
"density": 2.827963788111484,
"density_atomic": 0.09471949835924146,
"volume": 548.9893939554056,
"volume_molar": 6.357868088743357,
"formula_full": "Li12 Mn1 Co3 P4 C4 O28",
"formula_reduced": "Li12MnCo3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -371.45673725,
"energy_per_atom": -7.143398793269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.63873725,
"band_gap": 2.0062,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.375000Z",
"spacegroup": 6
},
{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.104680849299869,
"density_atomic": 0.10033334172851929,
"volume": 548.1727116078553,
"volume_molar": 6.002133145624346,
"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
"formula_anonymous": "A2B3C4D6E16F24",
"energy": -324.37088961,
"energy_per_atom": -5.897652538363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.65688961,
"band_gap": 0.8172,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0061369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-722880",
"created_at": "2022-09-04T14:42:46.843454Z",
"structure_string": "Ba4 Re8 H48 C12 N24 O44\n1.0\n7.992264 0.000000 0.000000\n0.000000 13.945452 0.000000\n0.000000 1.289991 15.054503\nBa Re H C N O\n4 8 48 12 24 44\ndirect\n0.614841 0.624308 0.583615 Ba\n0.114841 0.375692 0.916385 Ba\n0.385159 0.375692 0.416385 Ba\n0.885159 0.624308 0.083615 Ba\n0.871393 0.514520 0.368276 Re\n0.371393 0.485480 0.131724 Re\n0.128607 0.485480 0.631724 Re\n0.628607 0.514520 0.868276 Re\n0.933914 0.870039 0.589144 Re\n0.433914 0.129961 0.910856 Re\n0.066086 0.129961 0.410856 Re\n0.566086 0.870039 0.089144 Re\n0.647007 0.274722 0.746222 H\n0.147007 0.725278 0.753778 H\n0.352993 0.725278 0.253778 H\n0.852993 0.274722 0.246222 H\n0.483615 0.357655 0.738854 H\n0.983615 0.642345 0.761146 H\n0.516385 0.642345 0.261146 H\n0.016385 0.357655 0.238854 H\n0.816494 0.255426 0.620976 H\n0.316494 0.744574 0.879024 H\n0.183506 0.744574 0.379024 H\n0.683506 0.255426 0.120976 H\n0.788637 0.333472 0.525632 H\n0.288637 0.666528 0.974368 H\n0.211363 0.666528 0.474368 H\n0.711363 0.333472 0.025632 H\n0.656594 0.823797 0.863524 H\n0.156594 0.176203 0.636476 H\n0.343406 0.176203 0.136476 H\n0.843406 0.823797 0.363524 H\n0.720639 0.742062 0.791328 H\n0.220639 0.257938 0.708672 H\n0.279361 0.257938 0.208672 H\n0.779361 0.742062 0.291328 H\n0.419368 0.916584 0.832149 H\n0.919368 0.083416 0.667851 H\n0.580632 0.083416 0.167851 H\n0.080632 0.916584 0.332149 H\n0.296851 0.895964 0.738521 H\n0.796851 0.104036 0.761479 H\n0.703149 0.104036 0.261479 H\n0.203149 0.895964 0.238521 H\n0.440253 0.969261 0.360306 H\n0.940253 0.030739 0.139694 H\n0.559747 0.030739 0.639694 H\n0.059747 0.969261 0.860306 H\n0.596874 0.892517 0.324823 H\n0.096874 0.107483 0.175177 H\n0.403126 0.107483 0.675177 H\n0.903126 0.892517 0.824823 H\n0.324051 0.941546 0.497974 H\n0.824051 0.058454 0.002026 H\n0.675949 0.058454 0.502026 H\n0.175949 0.941546 0.997974 H\n0.401371 0.849791 0.574178 H\n0.901371 0.150209 0.925822 H\n0.598629 0.150209 0.425822 H\n0.098629 0.849791 0.074178 H\n0.624943 0.356453 0.625526 C\n0.124943 0.643547 0.874474 C\n0.375057 0.643547 0.374474 C\n0.875057 0.356453 0.125526 C\n0.509160 0.814150 0.751720 C\n0.009160 0.185850 0.748280 C\n0.490840 0.185850 0.248280 C\n0.990840 0.814150 0.251720 C\n0.514457 0.858842 0.451870 C\n0.014457 0.141158 0.048130 C\n0.485543 0.141158 0.548130 C\n0.985543 0.858842 0.951870 C\n0.582348 0.326757 0.710034 N\n0.082348 0.673243 0.789966 N\n0.417652 0.673243 0.289966 N\n0.917652 0.326757 0.210034 N\n0.755955 0.312493 0.589221 N\n0.255955 0.687507 0.910779 N\n0.244045 0.687507 0.410779 N\n0.744045 0.312493 0.089221 N\n0.652256 0.801473 0.800852 N\n0.152256 0.198527 0.699148 N\n0.347744 0.198527 0.199148 N\n0.847744 0.801473 0.300852 N\n0.396954 0.878768 0.778701 N\n0.896954 0.121232 0.721299 N\n0.603046 0.121232 0.221299 N\n0.103046 0.878768 0.278701 N\n0.516644 0.911586 0.372173 N\n0.016644 0.088414 0.127827 N\n0.483356 0.088414 0.627827 N\n0.983356 0.911586 0.872173 N\n0.401898 0.884767 0.512254 N\n0.901898 0.115233 0.987746 N\n0.598102 0.115233 0.487746 N\n0.098102 0.884767 0.012254 N\n0.860108 0.590888 0.454205 O\n0.360108 0.409112 0.045795 O\n0.139892 0.409112 0.545795 O\n0.639892 0.590888 0.954205 O\n0.742535 0.413235 0.392585 O\n0.242535 0.586765 0.107415 O\n0.257465 0.586765 0.607415 O\n0.757465 0.413235 0.892585 O\n0.078504 0.476776 0.358652 O\n0.578504 0.523224 0.141348 O\n0.921496 0.523224 0.641348 O\n0.421496 0.476776 0.858652 O\n0.812253 0.579207 0.268056 O\n0.312253 0.420793 0.231944 O\n0.187747 0.420793 0.731944 O\n0.687747 0.579207 0.768056 O\n0.881623 0.749466 0.621483 O\n0.381623 0.250534 0.878517 O\n0.118377 0.250534 0.378517 O\n0.618377 0.749466 0.121483 O\n0.987284 0.883124 0.476252 O\n0.487284 0.116876 0.023748 O\n0.012716 0.116876 0.523748 O\n0.512716 0.883124 0.976252 O\n0.105229 0.902476 0.653214 O\n0.605229 0.097524 0.846786 O\n0.894771 0.097524 0.346786 O\n0.394771 0.902476 0.153214 O\n0.765796 0.946060 0.609360 O\n0.265796 0.053940 0.890640 O\n0.234204 0.053940 0.390640 O\n0.734204 0.946060 0.109360 O\n0.544618 0.423828 0.582071 O\n0.044618 0.576172 0.917929 O\n0.455382 0.576172 0.417929 O\n0.955382 0.423828 0.082071 O\n0.479479 0.768692 0.684760 O\n0.979479 0.231308 0.815240 O\n0.520521 0.231308 0.315240 O\n0.020521 0.768692 0.184760 O\n0.613004 0.788334 0.467810 O\n0.113004 0.211666 0.032190 O\n0.386996 0.211666 0.532190 O\n0.886996 0.788334 0.967810 O\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Ba",
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-Re",
"density": 3.237736562065021,
"density_atomic": 0.08343709920536267,
"volume": 1677.9106816192132,
"volume_molar": 7.217581648156033,
"formula_full": "Ba4 Re8 H48 C12 N24 O44",
"formula_reduced": "BaRe2H12C3N6O11",
"formula_anonymous": "AB2C3D6E11F12",
"energy": -977.95975621,
"energy_per_atom": -6.985426830071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -939.06775621,
"band_gap": 2.9466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.585000Z",
"spacegroup": 14
},
{
"id": "mp-1223700",
"created_at": "2022-09-04T14:42:46.556186Z",
"structure_string": "Mg1 Al8 Fe3 Si8 H16 O40\n1.0\n10.212879 6.938491 0.000000\n-10.212879 6.938491 0.000000\n0.000000 0.004905 5.177627\nMg Al Fe Si H O\n1 8 3 8 16 40\ndirect\n0.124086 0.875914 0.000000 Mg\n0.461381 0.538619 0.500000 Al\n0.962325 0.037675 0.000000 Al\n0.538655 0.461345 0.000000 Al\n0.039312 0.960688 0.500000 Al\n0.440869 0.942188 0.000845 Al\n0.557340 0.057323 0.500247 Al\n0.942677 0.442660 0.499753 Al\n0.057812 0.559131 0.999155 Al\n0.374684 0.625316 0.000000 Fe\n0.874862 0.125138 0.500000 Fe\n0.625340 0.374660 0.500000 Fe\n0.572828 0.814353 0.334244 Si\n0.685754 0.926912 0.834329 Si\n0.814769 0.573946 0.833658 Si\n0.927935 0.686313 0.332963 Si\n0.426054 0.185231 0.166342 Si\n0.313687 0.072065 0.667037 Si\n0.185647 0.427172 0.665756 Si\n0.073088 0.314246 0.165671 Si\n0.597947 0.676746 0.837006 H\n0.823289 0.901979 0.337635 H\n0.676764 0.598059 0.336212 H\n0.902040 0.823137 0.834745 H\n0.401941 0.323236 0.663788 H\n0.176863 0.097960 0.165255 H\n0.323254 0.402053 0.162994 H\n0.098021 0.176711 0.662365 H\n0.209510 0.614588 0.310781 H\n0.885618 0.290359 0.811744 H\n0.614278 0.209502 0.811214 H\n0.288159 0.885396 0.306536 H\n0.790498 0.385722 0.188786 H\n0.114604 0.711841 0.693464 H\n0.385412 0.790490 0.689219 H\n0.709641 0.114382 0.188256 H\n0.409236 0.792538 0.868182 O\n0.707526 0.090124 0.366996 O\n0.792532 0.409784 0.367551 O\n0.089105 0.710150 0.871318 O\n0.590216 0.207468 0.632449 O\n0.289850 0.910895 0.128682 O\n0.207462 0.590764 0.131818 O\n0.909876 0.292474 0.633004 O\n0.503781 0.905323 0.318827 O\n0.594570 0.995589 0.819044 O\n0.905859 0.505134 0.818278 O\n0.995525 0.594231 0.318806 O\n0.494866 0.094141 0.181722 O\n0.405769 0.004475 0.681194 O\n0.094677 0.496219 0.681173 O\n0.004411 0.405430 0.180956 O\n0.534451 0.601322 0.823499 O\n0.899305 0.964668 0.323652 O\n0.601400 0.534437 0.323419 O\n0.967454 0.897264 0.823455 O\n0.465563 0.398600 0.676581 O\n0.102736 0.032546 0.176545 O\n0.398678 0.465549 0.176501 O\n0.035332 0.100695 0.676348 O\n0.657374 0.833342 0.076175 O\n0.666470 0.842682 0.575745 O\n0.835212 0.659523 0.576354 O\n0.842322 0.666689 0.076711 O\n0.340477 0.164788 0.423646 O\n0.333311 0.157678 0.923289 O\n0.166658 0.342626 0.923825 O\n0.157318 0.333530 0.424255 O\n0.480657 0.681611 0.349653 O\n0.819073 0.018243 0.849174 O\n0.681995 0.481462 0.848490 O\n0.022100 0.818776 0.340626 O\n0.518538 0.318005 0.151510 O\n0.181224 0.977900 0.659374 O\n0.318389 0.519343 0.650347 O\n0.981757 0.180927 0.150826 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mg-O-Si",
"density": 2.9157654659551446,
"density_atomic": 0.10357134603653703,
"volume": 733.7936882001065,
"volume_molar": 5.814485367290253,
"formula_full": "Mg1 Al8 Fe3 Si8 H16 O40",
"formula_reduced": "MgAl8Fe3Si8(H2O5)8",
"formula_anonymous": "AB3C8D8E16F40",
"energy": -546.26832814,
"energy_per_atom": -7.187741159736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.02032814,
"band_gap": 3.5984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.496000Z",
"spacegroup": 5
},
{
"id": "mp-695945",
"created_at": "2022-09-04T14:42:40.112647Z",
"structure_string": "Na8 H16 Ru4 C20 N24 O12\n1.0\n6.329654 0.000000 0.000000\n0.000000 12.133511 0.000000\n0.000000 0.000000 15.887447\nNa H Ru C N O\n8 16 4 20 24 12\ndirect\n0.000000 0.500000 0.746451 Na\n0.500000 0.000000 0.753549 Na\n0.000000 0.500000 0.253549 Na\n0.500000 0.000000 0.246451 Na\n0.500000 0.500000 0.877189 Na\n0.000000 0.000000 0.622811 Na\n0.500000 0.500000 0.122811 Na\n0.000000 0.000000 0.377189 Na\n0.678944 0.300321 0.787033 H\n0.321056 0.699679 0.787033 H\n0.178944 0.199679 0.712967 H\n0.821056 0.800321 0.712967 H\n0.321056 0.699679 0.212967 H\n0.678944 0.300321 0.212967 H\n0.821056 0.800321 0.287033 H\n0.178944 0.199679 0.287033 H\n0.560951 0.382091 0.728120 H\n0.439049 0.617909 0.728120 H\n0.060951 0.117909 0.771880 H\n0.939049 0.882091 0.771880 H\n0.439049 0.617909 0.271880 H\n0.560951 0.382091 0.271880 H\n0.939049 0.882091 0.228120 H\n0.060951 0.117909 0.228120 H\n0.998230 0.219149 0.000000 Ru\n0.001770 0.780851 0.000000 Ru\n0.498230 0.280851 0.500000 Ru\n0.501770 0.719149 0.500000 Ru\n0.741557 0.320700 0.000000 C\n0.258443 0.679300 0.000000 C\n0.241557 0.179300 0.500000 C\n0.758443 0.820700 0.500000 C\n0.111185 0.323370 0.091202 C\n0.888815 0.676630 0.091202 C\n0.611185 0.176630 0.408798 C\n0.388815 0.823370 0.408798 C\n0.888815 0.676630 0.908798 C\n0.111185 0.323370 0.908798 C\n0.388815 0.823370 0.591202 C\n0.611185 0.176630 0.591202 C\n0.839461 0.133735 0.907790 C\n0.160539 0.866265 0.907790 C\n0.339461 0.366265 0.592210 C\n0.660539 0.633735 0.592210 C\n0.160539 0.866265 0.092210 C\n0.839461 0.133735 0.092210 C\n0.660539 0.633735 0.407790 C\n0.339461 0.366265 0.407790 C\n0.233350 0.137802 0.000000 N\n0.766650 0.862198 0.000000 N\n0.733350 0.362198 0.500000 N\n0.266650 0.637802 0.500000 N\n0.594067 0.379030 0.000000 N\n0.405933 0.620970 0.000000 N\n0.094067 0.120970 0.500000 N\n0.905933 0.879030 0.500000 N\n0.170165 0.383518 0.144088 N\n0.829835 0.616482 0.144088 N\n0.670165 0.116482 0.355912 N\n0.329835 0.883518 0.355912 N\n0.829835 0.616482 0.855912 N\n0.170165 0.383518 0.855912 N\n0.329835 0.883518 0.644088 N\n0.670165 0.116482 0.644088 N\n0.744332 0.090042 0.853675 N\n0.255668 0.909958 0.853675 N\n0.244331 0.409958 0.646325 N\n0.755668 0.590042 0.646325 N\n0.255668 0.909958 0.146325 N\n0.744332 0.090042 0.146325 N\n0.755668 0.590042 0.353675 N\n0.244331 0.409958 0.353675 N\n0.393538 0.092617 0.000000 O\n0.606462 0.907383 0.000000 O\n0.893538 0.407383 0.500000 O\n0.106462 0.592617 0.500000 O\n0.673730 0.377807 0.770265 O\n0.326270 0.622193 0.770265 O\n0.173730 0.122193 0.729735 O\n0.826270 0.877807 0.729735 O\n0.326270 0.622193 0.229735 O\n0.673730 0.377807 0.229735 O\n0.826270 0.877807 0.270265 O\n0.173730 0.122193 0.270265 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Na",
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Ru",
"density": 1.8681075589469536,
"density_atomic": 0.06884282958102478,
"volume": 1220.1706482900436,
"volume_molar": 8.74766594669416,
"formula_full": "Na8 H16 Ru4 C20 N24 O12",
"formula_reduced": "Na2H4RuC5(N2O)3",
"formula_anonymous": "AB2C3D4E5F6",
"energy": -588.52658147,
"energy_per_atom": -7.00626882702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.61858147,
"band_gap": 2.3134,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.032000Z",
"spacegroup": 58
},
{
"id": "mp-601228",
"created_at": "2022-09-04T14:42:44.155277Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n7.523702 0.000000 0.000000\n0.000000 10.270202 0.000000\n0.000000 3.880837 9.979615\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.030971 0.498354 0.768725 Na\n0.469029 0.498354 0.268725 Na\n0.969029 0.501646 0.231275 Na\n0.530971 0.501646 0.731275 Na\n0.760302 0.220798 0.417173 H\n0.239051 0.834655 0.514394 H\n0.260302 0.779202 0.082827 H\n0.739051 0.165345 0.985606 H\n0.239698 0.779202 0.582827 H\n0.260949 0.834655 0.014394 H\n0.760949 0.165345 0.485606 H\n0.739698 0.220798 0.917173 H\n0.691358 0.856541 0.394666 C\n0.308642 0.143459 0.605334 C\n0.191358 0.143459 0.105334 C\n0.808642 0.856541 0.894666 C\n0.671536 0.693517 0.936766 S\n0.171536 0.306483 0.563234 S\n0.328464 0.306483 0.063234 S\n0.828464 0.693517 0.436766 S\n0.238051 0.520721 0.116268 O\n0.725010 0.636485 0.337212 O\n0.506204 0.265791 0.107401 O\n0.261949 0.520721 0.616268 O\n0.774990 0.636485 0.837212 O\n0.294194 0.389556 0.923701 O\n0.705806 0.610444 0.076299 O\n0.274990 0.363515 0.662788 O\n0.738051 0.479279 0.383732 O\n0.761949 0.479279 0.883732 O\n0.205806 0.389556 0.423701 O\n0.493796 0.734209 0.892599 O\n0.225010 0.363515 0.162788 O\n0.006204 0.734209 0.392599 O\n0.794194 0.610444 0.576299 O\n0.993796 0.265791 0.607401 O\n0.270824 0.055649 0.730114 F\n0.766742 0.917746 0.983135 F\n0.229176 0.055649 0.230114 F\n0.233258 0.082254 0.016865 F\n0.017070 0.175380 0.095922 F\n0.733258 0.917746 0.483135 F\n0.982930 0.824620 0.904078 F\n0.266742 0.082254 0.516865 F\n0.517070 0.824620 0.404078 F\n0.482930 0.175380 0.595922 F\n0.770824 0.944351 0.769886 F\n0.729176 0.944351 0.269886 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Na-O-S",
"density": 1.6372228894978231,
"density_atomic": 0.06224677835779934,
"volume": 771.1242455648428,
"volume_molar": 9.674622396333938,
"formula_full": "Na4 H8 C4 S4 O16 F12",
"formula_reduced": "NaH2CSO4F3",
"formula_anonymous": "ABCD2E3F4",
"energy": -247.27038333,
"energy_per_atom": -5.151466319374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.28638333,
"band_gap": 3.1436,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.125000Z",
"spacegroup": 14
},
{
"id": "mp-1200250",
"created_at": "2022-09-04T14:42:46.520636Z",
"structure_string": "Na4 Li4 Ni4 P4 O16 F4\n1.0\n11.297374 0.000000 0.000000\n0.000000 5.078519 0.000000\n0.000000 0.031244 6.847585\nNa Li Ni P O F\n4 4 4 4 16 4\ndirect\n0.334891 0.751804 0.490295 Na\n0.834891 0.748196 0.509705 Na\n0.665109 0.248196 0.509705 Na\n0.165109 0.251804 0.490295 Na\n0.418380 0.265990 0.255134 Li\n0.918380 0.234010 0.744866 Li\n0.581620 0.734010 0.744866 Li\n0.081620 0.765990 0.255134 Li\n0.327869 0.734223 0.019693 Ni\n0.827869 0.765777 0.980307 Ni\n0.672131 0.265777 0.980307 Ni\n0.172131 0.234223 0.019693 Ni\n0.081810 0.725617 0.756492 P\n0.581810 0.774383 0.243508 P\n0.918190 0.274383 0.243508 P\n0.418190 0.225617 0.756492 P\n0.375803 0.262568 0.544444 O\n0.875803 0.237432 0.455556 O\n0.624197 0.737432 0.455556 O\n0.124197 0.762568 0.544444 O\n0.170952 0.863275 0.897706 O\n0.670952 0.636725 0.102294 O\n0.829048 0.136725 0.102294 O\n0.329048 0.363275 0.897706 O\n0.426244 0.924736 0.805264 O\n0.926244 0.575264 0.194736 O\n0.573756 0.075264 0.194736 O\n0.073756 0.424736 0.805264 O\n0.541407 0.356634 0.783667 O\n0.041407 0.143366 0.216333 O\n0.458593 0.643366 0.216333 O\n0.958593 0.856634 0.783667 O\n0.286563 0.034979 0.210377 F\n0.786563 0.465021 0.789623 F\n0.713437 0.965021 0.789623 F\n0.213437 0.534979 0.210377 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Na-Ni-O-P",
"density": 3.425180853638053,
"density_atomic": 0.09163269946962227,
"volume": 392.8728522500266,
"volume_molar": 6.572043380645398,
"formula_full": "Na4 Li4 Ni4 P4 O16 F4",
"formula_reduced": "NaLiNiPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.81581025,
"energy_per_atom": -6.5226613958333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.81181025,
"band_gap": 4.5594,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.843000Z",
"spacegroup": 14
}
]
}