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=-density&page=11519",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11517",
"results": [
{
"id": "mp-655003",
"created_at": "2022-09-04T14:48:07.950662Z",
"structure_string": "Fe4 P4 H20 C4 O32\n1.0\n7.531411 0.000000 -1.790975\n0.000000 10.620906 0.000000\n0.004825 0.000000 10.080790\nFe P H C O\n4 4 20 4 32\ndirect\n0.382966 0.873646 0.126464 Fe\n0.617034 0.373646 0.373536 Fe\n0.382966 0.626354 0.626464 Fe\n0.617034 0.126354 0.873536 Fe\n0.502200 0.810535 0.850009 P\n0.497800 0.189465 0.149991 P\n0.502200 0.689465 0.350009 P\n0.497800 0.310535 0.649991 P\n0.953605 0.313434 0.343364 H\n0.536996 0.090802 0.356224 H\n0.046395 0.813434 0.156636 H\n0.327251 0.113375 0.638346 H\n0.814177 0.070373 0.119674 H\n0.327251 0.386625 0.138346 H\n0.161374 0.481293 0.905035 H\n0.463004 0.909198 0.643776 H\n0.185823 0.570373 0.380326 H\n0.161374 0.018707 0.405035 H\n0.463004 0.590802 0.143776 H\n0.838626 0.518707 0.094965 H\n0.185823 0.929627 0.880326 H\n0.672749 0.886625 0.361654 H\n0.953605 0.186566 0.843364 H\n0.536996 0.409198 0.856224 H\n0.672749 0.613375 0.861654 H\n0.814177 0.429627 0.619674 H\n0.046395 0.686566 0.656636 H\n0.838626 0.981293 0.594965 H\n0.003775 0.028956 0.940168 C\n0.996225 0.971044 0.059832 C\n0.003775 0.471044 0.440168 C\n0.996225 0.528956 0.559832 C\n0.787739 0.654726 0.908487 O\n0.901736 0.135497 0.905516 O\n0.646684 0.326301 0.565848 O\n0.284705 0.219036 0.073027 O\n0.430112 0.042032 0.129119 O\n0.430112 0.457968 0.629119 O\n0.461087 0.841285 0.315996 O\n0.715295 0.719036 0.426973 O\n0.284705 0.280964 0.573027 O\n0.715295 0.780964 0.926973 O\n0.538913 0.341285 0.184004 O\n0.089463 0.993180 0.846602 O\n0.646684 0.173699 0.065848 O\n0.572851 0.168956 0.319199 O\n0.572851 0.331044 0.819199 O\n0.427149 0.668956 0.180801 O\n0.427149 0.831044 0.680801 O\n0.089463 0.506820 0.346602 O\n0.212261 0.345274 0.091513 O\n0.098264 0.864503 0.094484 O\n0.910537 0.493180 0.653398 O\n0.538913 0.158715 0.684004 O\n0.353316 0.673699 0.434152 O\n0.901736 0.364503 0.405516 O\n0.461087 0.658715 0.815996 O\n0.098264 0.635497 0.594484 O\n0.212261 0.154726 0.591513 O\n0.353316 0.826301 0.934152 O\n0.569888 0.542032 0.370881 O\n0.910537 0.006820 0.153398 O\n0.569888 0.957968 0.870881 O\n0.787739 0.845274 0.408487 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O-P",
"density": 1.9096825564793733,
"density_atomic": 0.07935934313879403,
"volume": 806.4582879430894,
"volume_molar": 7.588445823534212,
"formula_full": "Fe4 P4 H20 C4 O32",
"formula_reduced": "FePH5CO8",
"formula_anonymous": "ABCD5E8",
"energy": -388.81056067,
"energy_per_atom": -6.07516501046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.80256067,
"band_gap": 0.4249,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0001374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.138000Z",
"spacegroup": 14
},
{
"id": "mp-769075",
"created_at": "2022-09-04T14:40:22.714452Z",
"structure_string": "Li4 Cu2 H28 C8 N12 O16\n1.0\n12.966334 0.000000 0.000000\n0.000000 3.518611 0.000000\n0.000000 1.715756 13.402962\nLi Cu H C N O\n4 2 28 8 12 16\ndirect\n0.094367 0.714452 0.364277 Li\n0.405633 0.714452 0.864277 Li\n0.594367 0.285548 0.135723 Li\n0.905633 0.285548 0.635723 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.586352 0.087414 0.935485 H\n0.585285 0.261989 0.822527 H\n0.787813 0.712009 0.375790 H\n0.149070 0.390066 0.833411 H\n0.241831 0.495318 0.760022 H\n0.741831 0.504682 0.739978 H\n0.487677 0.815216 0.323759 H\n0.649070 0.609934 0.666589 H\n0.337061 0.873610 0.393286 H\n0.837061 0.126390 0.106714 H\n0.085285 0.738011 0.677473 H\n0.987677 0.184784 0.176241 H\n0.086352 0.912586 0.564515 H\n0.287813 0.287991 0.124210 H\n0.712187 0.712009 0.875790 H\n0.913648 0.087414 0.435485 H\n0.012323 0.815216 0.823759 H\n0.914715 0.261989 0.322527 H\n0.162939 0.873610 0.893286 H\n0.662939 0.126390 0.606714 H\n0.350930 0.390066 0.333411 H\n0.512323 0.184784 0.676241 H\n0.258169 0.495318 0.260022 H\n0.758169 0.504682 0.239978 H\n0.850930 0.609934 0.166589 H\n0.212187 0.287991 0.624210 H\n0.414715 0.738011 0.177473 H\n0.413648 0.912586 0.064515 H\n0.633328 0.754467 0.345222 C\n0.229035 0.083267 0.001552 C\n0.729035 0.916733 0.498448 C\n0.133328 0.245533 0.154778 C\n0.866672 0.754467 0.845222 C\n0.270965 0.083267 0.501552 C\n0.770965 0.916733 0.998448 C\n0.366672 0.245533 0.654778 C\n0.855642 0.983371 0.047379 N\n0.719894 0.778906 0.406214 N\n0.542148 0.839289 0.376928 N\n0.042148 0.160711 0.123072 N\n0.219894 0.221094 0.093786 N\n0.355642 0.016629 0.452621 N\n0.644358 0.983371 0.547379 N\n0.780106 0.778906 0.906214 N\n0.957852 0.839289 0.876928 N\n0.457852 0.160711 0.623072 N\n0.280106 0.221094 0.593786 N\n0.144358 0.016629 0.952621 N\n0.321802 0.035147 0.970282 O\n0.538231 0.167179 0.878715 O\n0.350232 0.349218 0.742070 O\n0.669633 0.414553 0.722158 O\n0.169633 0.585447 0.777842 O\n0.850232 0.650782 0.757930 O\n0.038231 0.832821 0.621285 O\n0.821802 0.964853 0.529718 O\n0.178198 0.035147 0.470282 O\n0.961769 0.167179 0.378715 O\n0.149768 0.349218 0.242070 O\n0.830367 0.414553 0.222158 O\n0.330367 0.585447 0.277842 O\n0.649768 0.650782 0.257930 O\n0.461769 0.832821 0.121285 O\n0.678198 0.964853 0.029718 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Li",
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-Li-N-O",
"density": 1.9096780452257454,
"density_atomic": 0.11447451000462196,
"volume": 611.4898416876711,
"volume_molar": 5.260682714218959,
"formula_full": "Li4 Cu2 H28 C8 N12 O16",
"formula_reduced": "Li2CuH14C4(N3O4)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -431.31647271,
"energy_per_atom": -6.161663895857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.99247271,
"band_gap": 3.7314,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9807113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.904000Z",
"spacegroup": 14
},
{
"id": "mp-706455",
"created_at": "2022-09-04T14:45:38.297111Z",
"structure_string": "As16 S44 N48 Cl56\n1.0\n16.725249 0.000000 0.000000\n0.000000 16.725249 0.000000\n0.000000 0.000000 16.374257\nAs S N Cl\n16 44 48 56\ndirect\n0.519644 0.620439 0.100451 As\n0.019644 0.879561 0.399549 As\n0.480356 0.379561 0.100451 As\n0.980356 0.120439 0.399549 As\n0.620439 0.480356 0.899549 As\n0.879561 0.980356 0.600451 As\n0.379561 0.519644 0.899549 As\n0.120439 0.019644 0.600451 As\n0.395066 0.780991 0.916424 As\n0.895066 0.719009 0.583576 As\n0.604934 0.219009 0.916424 As\n0.104934 0.280991 0.583576 As\n0.780991 0.604934 0.083576 As\n0.719009 0.104934 0.416424 As\n0.219009 0.395066 0.083576 As\n0.280991 0.895066 0.416424 As\n0.500000 0.500000 0.590882 S\n0.000000 0.000000 0.909118 S\n0.500000 0.500000 0.409118 S\n0.000000 0.000000 0.090882 S\n0.196487 0.551879 0.651332 S\n0.696487 0.948121 0.848668 S\n0.803513 0.448121 0.651332 S\n0.303513 0.051879 0.848668 S\n0.551879 0.803513 0.348668 S\n0.948121 0.303513 0.151332 S\n0.448121 0.196487 0.348668 S\n0.051879 0.696487 0.151332 S\n0.192645 0.725850 0.627861 S\n0.692645 0.774150 0.872139 S\n0.807355 0.274150 0.627861 S\n0.307355 0.225850 0.872139 S\n0.725850 0.807355 0.372139 S\n0.774150 0.307355 0.127861 S\n0.274150 0.192645 0.372139 S\n0.225850 0.692645 0.127861 S\n0.114119 0.802930 0.764491 S\n0.614119 0.697070 0.735509 S\n0.885881 0.197070 0.764491 S\n0.385881 0.302930 0.735509 S\n0.802930 0.885881 0.235509 S\n0.697070 0.385881 0.264491 S\n0.197070 0.114119 0.235509 S\n0.302930 0.614119 0.264491 S\n0.045637 0.693143 0.891843 S\n0.545637 0.806857 0.608157 S\n0.954363 0.306857 0.891843 S\n0.454363 0.193143 0.608157 S\n0.693143 0.954363 0.108157 S\n0.806857 0.454363 0.391843 S\n0.306857 0.045637 0.108157 S\n0.193143 0.545637 0.391843 S\n0.105077 0.535722 0.812792 S\n0.605077 0.964278 0.687208 S\n0.894923 0.464278 0.812792 S\n0.394923 0.035722 0.687208 S\n0.535722 0.894923 0.187208 S\n0.964278 0.394923 0.312792 S\n0.464278 0.105077 0.187208 S\n0.035722 0.605077 0.312792 S\n0.211084 0.635260 0.608101 N\n0.711084 0.864740 0.891899 N\n0.788916 0.364740 0.608101 N\n0.288916 0.135260 0.891899 N\n0.635260 0.788916 0.391899 N\n0.864740 0.288916 0.108101 N\n0.364740 0.211084 0.391899 N\n0.135260 0.711084 0.108101 N\n0.147902 0.730072 0.713341 N\n0.647902 0.769928 0.786659 N\n0.852098 0.269928 0.713341 N\n0.352098 0.230072 0.786659 N\n0.730072 0.852098 0.286659 N\n0.769928 0.352098 0.213341 N\n0.269928 0.147902 0.286659 N\n0.230072 0.647902 0.213341 N\n0.071731 0.770096 0.843366 N\n0.571731 0.729904 0.656634 N\n0.928269 0.229904 0.843366 N\n0.428269 0.270096 0.656634 N\n0.770096 0.928269 0.156634 N\n0.729904 0.428269 0.343366 N\n0.229904 0.071731 0.156634 N\n0.270096 0.571731 0.343366 N\n0.067228 0.607048 0.861411 N\n0.567228 0.892952 0.638589 N\n0.932772 0.392952 0.861411 N\n0.432772 0.107048 0.638589 N\n0.607048 0.932772 0.138589 N\n0.892952 0.432772 0.361411 N\n0.392952 0.067228 0.138589 N\n0.107048 0.567228 0.361411 N\n0.149195 0.555717 0.732785 N\n0.649195 0.944283 0.767215 N\n0.850805 0.444283 0.732785 N\n0.350805 0.055717 0.767215 N\n0.555717 0.850805 0.267215 N\n0.944283 0.350805 0.232785 N\n0.444283 0.149195 0.267215 N\n0.055717 0.649195 0.232785 N\n0.445529 0.569050 0.588862 N\n0.945529 0.930950 0.911138 N\n0.554471 0.430950 0.588862 N\n0.054471 0.069050 0.911138 N\n0.569050 0.554471 0.411138 N\n0.930950 0.054471 0.088862 N\n0.430950 0.445529 0.411138 N\n0.069050 0.945529 0.088862 N\n0.424166 0.727405 0.105483 Cl\n0.924166 0.772595 0.394517 Cl\n0.575834 0.272595 0.105483 Cl\n0.075834 0.227405 0.394517 Cl\n0.727405 0.575834 0.894517 Cl\n0.772595 0.075834 0.605483 Cl\n0.272595 0.424166 0.894517 Cl\n0.227405 0.924166 0.605483 Cl\n0.626915 0.707502 0.085829 Cl\n0.126915 0.792498 0.414171 Cl\n0.373085 0.292498 0.085829 Cl\n0.873085 0.207502 0.414171 Cl\n0.707502 0.373085 0.914171 Cl\n0.792498 0.873085 0.585829 Cl\n0.292498 0.626915 0.914171 Cl\n0.207502 0.126915 0.585829 Cl\n0.529815 0.612747 0.237919 Cl\n0.029815 0.887253 0.262081 Cl\n0.470185 0.387253 0.237919 Cl\n0.970185 0.112747 0.262081 Cl\n0.612747 0.470185 0.762081 Cl\n0.887253 0.970185 0.737919 Cl\n0.387253 0.529815 0.762081 Cl\n0.112747 0.029815 0.737919 Cl\n0.380562 0.799578 0.780358 Cl\n0.880562 0.700422 0.719642 Cl\n0.619438 0.200422 0.780358 Cl\n0.119438 0.299578 0.719642 Cl\n0.799578 0.619438 0.219642 Cl\n0.700422 0.119438 0.280358 Cl\n0.200422 0.380562 0.219642 Cl\n0.299578 0.880562 0.280358 Cl\n0.476809 0.886092 0.936951 Cl\n0.976809 0.613908 0.563049 Cl\n0.523191 0.113908 0.936951 Cl\n0.023191 0.386092 0.563049 Cl\n0.886092 0.523191 0.063049 Cl\n0.613908 0.023191 0.436951 Cl\n0.113908 0.476809 0.063049 Cl\n0.386092 0.976809 0.436951 Cl\n0.282368 0.842527 0.955490 Cl\n0.782368 0.657473 0.544510 Cl\n0.717632 0.157473 0.955490 Cl\n0.217632 0.342527 0.544510 Cl\n0.842527 0.717632 0.044510 Cl\n0.657473 0.217632 0.455490 Cl\n0.157473 0.282368 0.044510 Cl\n0.342527 0.782368 0.455490 Cl\n0.614680 0.491811 0.086493 Cl\n0.114680 0.008189 0.413507 Cl\n0.385320 0.508189 0.086493 Cl\n0.885320 0.991811 0.413507 Cl\n0.491811 0.385320 0.913507 Cl\n0.008189 0.885320 0.586493 Cl\n0.508189 0.614680 0.913507 Cl\n0.991811 0.114680 0.586493 Cl\n",
"nsites": 164,
"nelements": 4,
"elements": [
"As",
"S",
"N",
"Cl"
],
"chemical_system": "As-Cl-N-S",
"density": 1.9095453164958949,
"density_atomic": 0.03580445449026302,
"volume": 4580.435656256112,
"volume_molar": 16.819529429327613,
"formula_full": "As16 S44 N48 Cl56",
"formula_reduced": "As4S11(N6Cl7)2",
"formula_anonymous": "A4B11C12D14",
"energy": -801.4056107799998,
"energy_per_atom": -4.886619577926829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -749.69361078,
"band_gap": 1.6464,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.773000Z",
"spacegroup": 114
},
{
"id": "mp-1194166",
"created_at": "2022-09-04T14:42:15.303296Z",
"structure_string": "H12 C4 Br4 Cl4 F4\n1.0\n7.037229 0.000000 0.000000\n0.000000 7.334654 0.000000\n0.000000 0.000000 10.067553\nH C Br Cl F\n12 4 4 4 4\ndirect\n0.007361 0.750000 0.261015 H\n0.492639 0.750000 0.761015 H\n0.992639 0.250000 0.738985 H\n0.507361 0.250000 0.238985 H\n0.121949 0.626678 0.127445 H\n0.378051 0.873322 0.627445 H\n0.878051 0.126678 0.872555 H\n0.621949 0.373322 0.372555 H\n0.878051 0.373322 0.872555 H\n0.621949 0.126678 0.372555 H\n0.121949 0.873322 0.127445 H\n0.378051 0.626678 0.627445 H\n0.122846 0.750000 0.188567 C\n0.377154 0.750000 0.688567 C\n0.877154 0.250000 0.811433 C\n0.622846 0.250000 0.311433 C\n0.584053 0.750000 0.096416 Br\n0.915947 0.750000 0.596416 Br\n0.415947 0.250000 0.903584 Br\n0.084053 0.250000 0.403584 Br\n0.340344 0.750000 0.281941 Cl\n0.159656 0.750000 0.781941 Cl\n0.659656 0.250000 0.718059 Cl\n0.840344 0.250000 0.218059 Cl\n0.763317 0.750000 0.955920 F\n0.736683 0.750000 0.455920 F\n0.236683 0.250000 0.044080 F\n0.263317 0.250000 0.544080 F\n",
"nsites": 28,
"nelements": 5,
"elements": [
"H",
"C",
"Br",
"Cl",
"F"
],
"chemical_system": "Br-C-Cl-F-H",
"density": 1.9095241393965183,
"density_atomic": 0.05388312703293735,
"volume": 519.6431896553504,
"volume_molar": 11.176301546713916,
"formula_full": "H12 C4 Br4 Cl4 F4",
"formula_reduced": "H3CBrClF",
"formula_anonymous": "ABCDE3",
"energy": -113.3949382,
"energy_per_atom": -4.049819221428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.0909382,
"band_gap": 2.851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.480000Z",
"spacegroup": 62
},
{
"id": "mp-624218",
"created_at": "2022-09-04T14:46:12.266690Z",
"structure_string": "P12 S4 N16 Cl20 O4\n1.0\n8.080117 0.000000 0.000000\n0.000000 9.170885 0.000000\n0.000000 0.000000 17.569614\nP S N Cl O\n12 4 16 20 4\ndirect\n0.283091 0.901992 0.855080 P\n0.216909 0.598008 0.355080 P\n0.527673 0.750000 0.933955 P\n0.716909 0.098008 0.144920 P\n0.283091 0.598008 0.855080 P\n0.716909 0.401992 0.144920 P\n0.027673 0.250000 0.566045 P\n0.972327 0.750000 0.433955 P\n0.472327 0.250000 0.066045 P\n0.216909 0.901992 0.355080 P\n0.783091 0.401992 0.644920 P\n0.783091 0.098008 0.644920 P\n0.609661 0.250000 0.913208 S\n0.390339 0.750000 0.086792 S\n0.890339 0.250000 0.413208 S\n0.109661 0.750000 0.586792 S\n0.698121 0.250000 0.666335 N\n0.049420 0.899596 0.402929 N\n0.301879 0.750000 0.333665 N\n0.450580 0.600404 0.902929 N\n0.032706 0.250000 0.470358 N\n0.967294 0.750000 0.529642 N\n0.950580 0.399596 0.597071 N\n0.532706 0.750000 0.029642 N\n0.450580 0.899596 0.902929 N\n0.467294 0.250000 0.970358 N\n0.549420 0.100404 0.097071 N\n0.801879 0.250000 0.166335 N\n0.549420 0.399596 0.097071 N\n0.198121 0.750000 0.833665 N\n0.049420 0.600404 0.402929 N\n0.950580 0.100404 0.597071 N\n0.384448 0.470967 0.407850 Cl\n0.884448 0.970967 0.092150 Cl\n0.320326 0.019059 0.759035 Cl\n0.771809 0.750000 0.911460 Cl\n0.728191 0.750000 0.411460 Cl\n0.884448 0.529033 0.092150 Cl\n0.115552 0.029033 0.907850 Cl\n0.384448 0.029033 0.407850 Cl\n0.115552 0.470967 0.907850 Cl\n0.179674 0.480941 0.259035 Cl\n0.271809 0.250000 0.588540 Cl\n0.179674 0.019059 0.259035 Cl\n0.679674 0.519059 0.240965 Cl\n0.679674 0.980941 0.240965 Cl\n0.320326 0.480941 0.759035 Cl\n0.228191 0.250000 0.088540 Cl\n0.820326 0.519059 0.740965 Cl\n0.820326 0.980941 0.740965 Cl\n0.615552 0.970967 0.592150 Cl\n0.615552 0.529033 0.592150 Cl\n0.219581 0.750000 0.058875 O\n0.780419 0.250000 0.941125 O\n0.719581 0.250000 0.441125 O\n0.280419 0.750000 0.558875 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.9094648811875836,
"density_atomic": 0.043012720280660936,
"volume": 1301.9404407486013,
"volume_molar": 14.00083677736521,
"formula_full": "P12 S4 N16 Cl20 O4",
"formula_reduced": "P3SN4Cl5O",
"formula_anonymous": "ABC3D4E5",
"energy": -319.62141363,
"energy_per_atom": -5.707525243392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.81741363,
"band_gap": 2.5051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0525347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.297000Z",
"spacegroup": 62
},
{
"id": "mp-555729",
"created_at": "2022-09-04T14:45:08.445986Z",
"structure_string": "Cu8 H40 C24 S12 N16\n1.0\n30.599248 0.000000 0.000000\n0.000000 5.827955 0.000000\n0.000000 2.935233 7.050757\nCu H C S N\n8 40 24 12 16\ndirect\n0.713780 0.179712 0.011695 Cu\n0.959764 0.574592 0.583320 Cu\n0.213780 0.820288 0.488305 Cu\n0.459764 0.425408 0.916680 Cu\n0.786220 0.179712 0.511695 Cu\n0.286220 0.820288 0.988305 Cu\n0.540236 0.574592 0.083320 Cu\n0.040236 0.425408 0.416680 Cu\n0.654296 0.823234 0.495974 H\n0.137182 0.418621 0.786384 H\n0.845704 0.823234 0.995974 H\n0.169544 0.724212 0.910642 H\n0.407649 0.770153 0.305403 H\n0.592351 0.229847 0.694597 H\n0.669544 0.275788 0.589358 H\n0.946793 0.462550 0.061307 H\n0.446793 0.537450 0.438693 H\n0.097673 0.200348 0.930352 H\n0.154296 0.176766 0.004026 H\n0.925650 0.252456 0.963389 H\n0.637182 0.581379 0.713616 H\n0.574350 0.252456 0.463389 H\n0.092351 0.770153 0.805403 H\n0.330456 0.724212 0.410642 H\n0.862818 0.581379 0.213616 H\n0.907649 0.229847 0.194597 H\n0.053207 0.537450 0.938693 H\n0.390732 0.354598 0.673627 H\n0.425650 0.747544 0.536611 H\n0.184401 0.465297 0.122182 H\n0.315599 0.465297 0.622182 H\n0.553207 0.462550 0.561307 H\n0.345704 0.176766 0.504026 H\n0.815599 0.534703 0.877818 H\n0.890732 0.645402 0.826373 H\n0.348477 0.709380 0.640042 H\n0.362818 0.418621 0.286384 H\n0.151523 0.709380 0.140042 H\n0.402327 0.200348 0.430352 H\n0.830456 0.275788 0.089358 H\n0.109268 0.354598 0.173627 H\n0.074350 0.747544 0.036611 H\n0.902327 0.799652 0.069648 H\n0.848477 0.290620 0.859958 H\n0.597673 0.799652 0.569648 H\n0.609268 0.645402 0.326373 H\n0.651523 0.290620 0.359958 H\n0.684401 0.534703 0.377818 H\n0.236483 0.268417 0.606854 C\n0.989330 0.981278 0.715397 C\n0.341025 0.602363 0.553377 C\n0.627585 0.697146 0.568164 C\n0.736483 0.731583 0.893146 C\n0.263517 0.268417 0.106854 C\n0.510670 0.981278 0.215397 C\n0.386993 0.772774 0.939267 C\n0.158975 0.602363 0.053377 C\n0.081941 0.644333 0.947213 C\n0.418059 0.644333 0.447213 C\n0.658975 0.397637 0.446623 C\n0.841025 0.397637 0.946623 C\n0.489330 0.018722 0.784603 C\n0.113007 0.772774 0.439267 C\n0.918059 0.355667 0.052787 C\n0.372415 0.302854 0.431836 C\n0.886993 0.227226 0.560733 C\n0.127585 0.302854 0.931836 C\n0.872415 0.697146 0.068164 C\n0.010670 0.018722 0.284603 C\n0.763517 0.731583 0.393146 C\n0.613007 0.227226 0.060733 C\n0.581941 0.355667 0.552787 C\n0.755955 0.013969 0.837255 S\n0.644625 0.011527 0.038931 S\n0.012576 0.224178 0.735535 S\n0.487424 0.224178 0.235535 S\n0.355375 0.988473 0.961069 S\n0.144625 0.988473 0.461069 S\n0.855375 0.011527 0.538931 S\n0.244045 0.986031 0.162745 S\n0.255955 0.986031 0.662745 S\n0.744045 0.013969 0.337255 S\n0.512576 0.775822 0.764465 S\n0.987424 0.775822 0.264465 S\n0.527156 0.807264 0.197938 N\n0.381447 0.468060 0.536556 N\n0.881447 0.531940 0.963444 N\n0.472844 0.192736 0.802062 N\n0.410234 0.617435 0.926258 N\n0.089766 0.617435 0.426258 N\n0.223159 0.472872 0.566251 N\n0.910234 0.382565 0.573742 N\n0.723159 0.527128 0.933749 N\n0.118553 0.468060 0.036556 N\n0.776841 0.527128 0.433749 N\n0.589766 0.382565 0.073742 N\n0.618553 0.531940 0.463444 N\n0.972844 0.807264 0.697938 N\n0.276841 0.472872 0.066251 N\n0.027156 0.192736 0.302062 N\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 1.909429019358,
"density_atomic": 0.07953115864951442,
"volume": 1257.368831261338,
"volume_molar": 7.572052089092466,
"formula_full": "Cu8 H40 C24 S12 N16",
"formula_reduced": "Cu2H10C6S3N4",
"formula_anonymous": "A2B3C4D6E10",
"energy": -588.18646943,
"energy_per_atom": -5.8818646943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.37446943,
"band_gap": 2.4895,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.940000Z",
"spacegroup": 14
},
{
"id": "mp-1200274",
"created_at": "2022-09-04T14:40:35.395355Z",
"structure_string": "Na4 Sr2 P4 H32 S12 O16\n1.0\n-7.475368 -4.722486 0.000000\n7.475368 -4.722486 0.000000\n1.384902 4.722486 13.107028\nNa Sr P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.437839 0.187839 0.250000 Na\n0.562161 0.812161 0.750000 Na\n0.999056 0.749056 0.250000 Sr\n0.000944 0.250944 0.750000 Sr\n0.602379 0.961259 0.042951 P\n0.418308 0.559428 0.457049 P\n0.397621 0.038741 0.957049 P\n0.581692 0.440572 0.542951 P\n0.610977 0.690217 0.195061 H\n0.995156 0.415916 0.304939 H\n0.389023 0.309783 0.804939 H\n0.004844 0.584084 0.695061 H\n0.643388 0.642093 0.298621 H\n0.843472 0.344767 0.201379 H\n0.356612 0.357907 0.701379 H\n0.156528 0.655233 0.798621 H\n0.033535 0.036135 0.124257 H\n0.411877 0.909278 0.375743 H\n0.966465 0.963865 0.875743 H\n0.588123 0.090722 0.624257 H\n0.124139 0.940400 0.080301 H\n0.360099 0.043838 0.419699 H\n0.875861 0.059600 0.919699 H\n0.639901 0.956162 0.580301 H\n0.701390 0.471538 0.049284 H\n0.922254 0.652105 0.450716 H\n0.298610 0.528462 0.950716 H\n0.077746 0.347895 0.549284 H\n0.754569 0.648715 0.021144 H\n0.127570 0.733425 0.478856 H\n0.245431 0.351285 0.978856 H\n0.872430 0.266575 0.521144 H\n0.223274 0.567774 0.217040 H\n0.850735 0.006235 0.282960 H\n0.776726 0.432226 0.782960 H\n0.149265 0.993765 0.717040 H\n0.306763 0.729692 0.171808 H\n0.057884 0.134955 0.328192 H\n0.693237 0.270308 0.828192 H\n0.942116 0.865045 0.671808 H\n0.549222 0.738376 0.952939 S\n0.285437 0.596282 0.547061 S\n0.450778 0.261624 0.047061 S\n0.714563 0.403718 0.452939 S\n0.849234 0.157185 0.062780 S\n0.594405 0.786454 0.437220 S\n0.150766 0.842815 0.937220 S\n0.405595 0.213546 0.562780 S\n0.569435 0.940545 0.181184 S\n0.259361 0.388251 0.318816 S\n0.430565 0.059455 0.818816 S\n0.740639 0.611749 0.681184 S\n0.667232 0.629854 0.234271 O\n0.895583 0.432961 0.265729 O\n0.332768 0.370146 0.765729 O\n0.104417 0.567039 0.734271 O\n0.109146 0.980172 0.144620 O\n0.335553 0.964526 0.355380 O\n0.890854 0.019828 0.855380 O\n0.664447 0.035474 0.644620 O\n0.808238 0.581113 0.054623 O\n0.026490 0.753615 0.445377 O\n0.191762 0.418887 0.945377 O\n0.973510 0.246385 0.554623 O\n0.192038 0.641289 0.174875 O\n0.966415 0.017163 0.325125 O\n0.807962 0.358711 0.825125 O\n0.033585 0.982837 0.674875 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Sr",
"P",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-P-S-Sr",
"density": 1.9094208249898112,
"density_atomic": 0.07564157462117391,
"volume": 925.4170124111259,
"volume_molar": 7.961416443483525,
"formula_full": "Na4 Sr2 P4 H32 S12 O16",
"formula_reduced": "Na2SrP2H16(S3O4)2",
"formula_anonymous": "AB2C2D6E8F16",
"energy": -356.09950643,
"energy_per_atom": -5.087135806142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.07150643,
"band_gap": 3.2413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2846136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.414000Z",
"spacegroup": 15
},
{
"id": "mp-684949",
"created_at": "2022-09-04T14:40:52.853741Z",
"structure_string": "Ca10 F5\n1.0\n1.970262 13.956277 0.000000\n-1.970262 13.956277 0.000000\n0.000000 1.118638 7.840149\nCa F\n10 5\ndirect\n0.998616 0.998616 0.000061 Ca\n0.403576 0.403576 0.799036 Ca\n0.804353 0.804353 0.601507 Ca\n0.199526 0.199526 0.901619 Ca\n0.200006 0.200006 0.398775 Ca\n0.606378 0.606378 0.697990 Ca\n0.593072 0.593072 0.202209 Ca\n0.395483 0.395483 0.297234 Ca\n0.001100 0.001100 0.502503 Ca\n0.794352 0.794352 0.099720 Ca\n0.045784 0.045784 0.227310 F\n0.153765 0.153765 0.672478 F\n0.950788 0.950788 0.768633 F\n0.246502 0.246502 0.126793 F\n0.354548 0.354548 0.579133 F\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Ca",
"F"
],
"chemical_system": "Ca-F",
"density": 1.9093398319055785,
"density_atomic": 0.0347891153371907,
"volume": 431.16934289974625,
"volume_molar": 17.310416495593195,
"formula_full": "Ca10 F5",
"formula_reduced": "Ca2F",
"formula_anonymous": "AB2",
"energy": -59.37068491,
"energy_per_atom": -3.958045660666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.06068491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5666557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.496000Z",
"spacegroup": 8
},
{
"id": "mp-1236214",
"created_at": "2022-09-04T14:44:22.497755Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.161148 0.118099 -1.785095\n0.158615 6.269282 -0.071860\n-0.136350 -0.083985 8.441326\nK Li S O F\n2 1 2 4 2\ndirect\n0.602674 0.741454 0.404336 K\n0.262354 0.256989 0.637795 K\n0.761549 0.938809 0.073250 Li\n0.050253 0.311548 0.149674 S\n0.069208 0.760093 0.884617 S\n0.039439 0.879880 0.725153 O\n0.993903 0.490476 0.249484 O\n0.753362 0.246116 0.003007 O\n0.374626 0.814987 0.044481 O\n0.057755 0.044720 0.293161 F\n0.701545 0.410762 0.572079 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Li",
"S",
"O",
"F"
],
"chemical_system": "F-K-Li-O-S",
"density": 1.9092756023331923,
"density_atomic": 0.05033677496711845,
"volume": 218.52810409855505,
"volume_molar": 11.963700026340286,
"formula_full": "K2 Li1 S2 O4 F2",
"formula_reduced": "K2LiS2(O2F)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -58.88710461,
"energy_per_atom": -5.353373146363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.21510461,
"band_gap": 0.6568999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9985672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.279000Z",
"spacegroup": 1
},
{
"id": "mp-1214198",
"created_at": "2022-09-04T14:39:05.163900Z",
"structure_string": "Ca8 H8 C16 O32\n1.0\n-6.100449 0.000000 1.700767\n-0.207923 0.000000 -9.879860\n0.000000 -14.817115 0.000000\nCa H C O\n8 8 16 32\ndirect\n0.012117 0.569107 0.625279 Ca\n0.987883 0.430893 0.374721 Ca\n0.987883 0.930893 0.125279 Ca\n0.012117 0.069107 0.874721 Ca\n0.971751 0.927894 0.624435 Ca\n0.028249 0.072106 0.375565 Ca\n0.028249 0.572106 0.124435 Ca\n0.971751 0.427894 0.875565 Ca\n0.402931 0.606854 0.852737 H\n0.597069 0.393146 0.147263 H\n0.597069 0.893146 0.352737 H\n0.402931 0.106854 0.647263 H\n0.592738 0.894345 0.900259 H\n0.407262 0.105655 0.099741 H\n0.407262 0.605655 0.400259 H\n0.592738 0.394345 0.599741 H\n0.986677 0.748063 0.822073 C\n0.013323 0.251937 0.177927 C\n0.013323 0.751937 0.322073 C\n0.986677 0.248063 0.677927 C\n0.528494 0.679245 0.624530 C\n0.471506 0.320755 0.375470 C\n0.471506 0.820755 0.124530 C\n0.528494 0.179245 0.875470 C\n0.453428 0.819310 0.624450 C\n0.546572 0.180690 0.375550 C\n0.546572 0.680690 0.124450 C\n0.453428 0.319310 0.875550 C\n0.996330 0.749499 0.927515 C\n0.003670 0.250501 0.072485 C\n0.003670 0.750501 0.427515 C\n0.996330 0.249499 0.572485 C\n0.734182 0.692692 0.623941 O\n0.265818 0.307308 0.376059 O\n0.265818 0.807308 0.123941 O\n0.734182 0.192692 0.876059 O\n0.985766 0.861796 0.966279 O\n0.014234 0.138204 0.033721 O\n0.014234 0.638204 0.466279 O\n0.985766 0.361796 0.533721 O\n0.014408 0.638063 0.965752 O\n0.985592 0.361937 0.034248 O\n0.985592 0.861937 0.465752 O\n0.014408 0.138063 0.534248 O\n0.383791 0.566419 0.625027 O\n0.616209 0.433582 0.374973 O\n0.616209 0.933581 0.125027 O\n0.383791 0.066419 0.874973 O\n0.970264 0.859560 0.783627 O\n0.029736 0.140440 0.216373 O\n0.029736 0.640440 0.283627 O\n0.970264 0.359560 0.716373 O\n0.247770 0.805519 0.627151 O\n0.752230 0.194481 0.372849 O\n0.752230 0.694481 0.127151 O\n0.247770 0.305519 0.872849 O\n0.597949 0.932217 0.621781 O\n0.402051 0.067783 0.378219 O\n0.402051 0.567783 0.121781 O\n0.597949 0.432217 0.878219 O\n0.997206 0.635294 0.783720 O\n0.002794 0.364706 0.216280 O\n0.002794 0.864706 0.283720 O\n0.997206 0.135294 0.716280 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.9092598179861027,
"density_atomic": 0.07124642248575581,
"volume": 898.2907178644011,
"volume_molar": 8.45255179122011,
"formula_full": "Ca8 H8 C16 O32",
"formula_reduced": "CaH(CO2)2",
"formula_anonymous": "ABC2D4",
"energy": -458.03064808,
"energy_per_atom": -7.15672887625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.61464808,
"band_gap": 2.5482,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.200000Z",
"spacegroup": 14
},
{
"id": "mp-642578",
"created_at": "2022-09-04T14:47:11.280735Z",
"structure_string": "K8 Mn8 S12 O48\n1.0\n10.903339 0.000000 0.000000\n0.000000 12.324674 0.000000\n0.000000 0.000000 12.330659\nK Mn S O\n8 8 12 48\ndirect\n0.864300 0.956616 0.826112 K\n0.635700 0.043384 0.326112 K\n0.079732 0.815291 0.291489 K\n0.579732 0.684709 0.708511 K\n0.364300 0.543384 0.173888 K\n0.420268 0.184709 0.791489 K\n0.135700 0.456616 0.673888 K\n0.920268 0.315291 0.208511 K\n0.780438 0.741553 0.039919 Mn\n0.719562 0.258447 0.539919 Mn\n0.950467 0.125562 0.407378 Mn\n0.280438 0.758447 0.960081 Mn\n0.549533 0.874438 0.907378 Mn\n0.450467 0.374438 0.592622 Mn\n0.049533 0.625562 0.092622 Mn\n0.219562 0.241553 0.460081 Mn\n0.109422 0.677725 0.853664 S\n0.390578 0.322275 0.353664 S\n0.462713 0.747120 0.381265 S\n0.037287 0.252880 0.881265 S\n0.692880 0.528734 0.120957 S\n0.890578 0.177725 0.646336 S\n0.807120 0.471266 0.620957 S\n0.537287 0.247120 0.118735 S\n0.307120 0.028734 0.379043 S\n0.192880 0.971266 0.879043 S\n0.962713 0.752880 0.618735 S\n0.609422 0.822275 0.146336 S\n0.311095 0.674752 0.639086 O\n0.292796 0.339349 0.566434 O\n0.529892 0.730209 0.191542 O\n0.934735 0.265398 0.955831 O\n0.970108 0.269791 0.691542 O\n0.797095 0.414064 0.512183 O\n0.246983 0.093122 0.293086 O\n0.834573 0.732446 0.392941 O\n0.044942 0.240848 0.427736 O\n0.382403 0.653491 0.366827 O\n0.334573 0.767554 0.607059 O\n0.770712 0.587260 0.615192 O\n0.729288 0.412740 0.115192 O\n0.882403 0.846509 0.633173 O\n0.029892 0.769791 0.808458 O\n0.707204 0.839349 0.933566 O\n0.449727 0.404742 0.723984 O\n0.544942 0.259152 0.572264 O\n0.117597 0.346509 0.866827 O\n0.702905 0.585936 0.012183 O\n0.665427 0.267554 0.892941 O\n0.165427 0.232446 0.107059 O\n0.207204 0.660651 0.066434 O\n0.050273 0.595258 0.223984 O\n0.995466 0.024471 0.484567 O\n0.792796 0.160651 0.433566 O\n0.949727 0.095258 0.276016 O\n0.753017 0.593122 0.206914 O\n0.253017 0.906878 0.793086 O\n0.470108 0.230209 0.308458 O\n0.688905 0.174752 0.860914 O\n0.297095 0.085936 0.487817 O\n0.504534 0.975529 0.984567 O\n0.270712 0.912740 0.384808 O\n0.229288 0.087260 0.884808 O\n0.617597 0.153491 0.133173 O\n0.746983 0.406878 0.706914 O\n0.811095 0.825248 0.360914 O\n0.495466 0.475529 0.515433 O\n0.565265 0.734602 0.455831 O\n0.202905 0.914064 0.987817 O\n0.455058 0.759152 0.927736 O\n0.004534 0.524471 0.015433 O\n0.065265 0.765398 0.544169 O\n0.550273 0.904742 0.776016 O\n0.434735 0.234602 0.044169 O\n0.188905 0.325248 0.139086 O\n0.955058 0.740848 0.072264 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mn",
"S",
"O"
],
"chemical_system": "K-Mn-O-S",
"density": 1.9091163626097798,
"density_atomic": 0.045866156537515766,
"volume": 1656.995173289407,
"volume_molar": 13.129813384459737,
"formula_full": "K8 Mn8 S12 O48",
"formula_reduced": "K2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -433.78027121,
"energy_per_atom": -5.7076351475000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.70827121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2887596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.124000Z",
"spacegroup": 19
},
{
"id": "mp-1028262",
"created_at": "2022-09-04T14:40:35.595669Z",
"structure_string": "Rb1 Mg14 Al1\n1.0\n6.521717 -0.054466 0.000000\n-3.308027 5.729671 0.000000\n0.000000 0.000000 10.589058\nRb Mg Al\n1 14 1\ndirect\n0.163774 0.831886 0.125000 Rb\n0.165731 0.332865 0.625000 Mg\n0.169454 0.834727 0.625000 Mg\n0.659604 0.337379 0.125000 Mg\n0.667696 0.330480 0.625000 Mg\n0.659604 0.822224 0.125000 Mg\n0.667696 0.837214 0.625000 Mg\n0.334801 0.179397 0.385609 Mg\n0.334801 0.179397 0.864391 Mg\n0.334801 0.655404 0.385609 Mg\n0.334801 0.655404 0.864391 Mg\n0.836442 0.168222 0.365218 Mg\n0.836442 0.168222 0.884782 Mg\n0.819173 0.659587 0.391586 Mg\n0.819173 0.659587 0.858414 Mg\n0.196010 0.348004 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Rb",
"density": 1.9090983297560655,
"density_atomic": 0.0406321811866863,
"volume": 393.77654688256365,
"volume_molar": 14.82111120820961,
"formula_full": "Rb1 Mg14 Al1",
"formula_reduced": "RbMg14Al",
"formula_anonymous": "ABC14",
"energy": -24.89395862,
"energy_per_atom": -1.55587241375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.89395862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.117000Z",
"spacegroup": 38
}
]
}