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=39",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=37",
"results": [
{
"id": "mp-1198652",
"created_at": "2022-09-04T14:41:06.608804Z",
"structure_string": "Te4 H72 C36 S24 N12 Cl4\n1.0\n9.454016 0.000000 0.000000\n0.000000 14.614235 0.000000\n0.000000 0.000000 15.633955\nTe H C S N Cl\n4 72 36 24 12 4\ndirect\n0.665759 0.997052 0.028344 Te\n0.334241 0.497052 0.971656 Te\n0.834241 0.497052 0.528344 Te\n0.165759 0.997052 0.471656 Te\n0.984195 0.668485 0.194253 H\n0.015805 0.168485 0.805747 H\n0.515805 0.168485 0.694253 H\n0.484195 0.668485 0.305747 H\n0.853288 0.748333 0.230754 H\n0.146712 0.248333 0.769246 H\n0.646712 0.248333 0.730754 H\n0.353288 0.748333 0.269246 H\n0.033398 0.757633 0.266129 H\n0.966602 0.257633 0.733871 H\n0.466602 0.257633 0.766129 H\n0.533398 0.757633 0.233871 H\n0.136119 0.767171 0.036200 H\n0.863881 0.267171 0.963800 H\n0.363881 0.267171 0.536200 H\n0.636119 0.767171 0.463800 H\n0.199581 0.852116 0.109357 H\n0.800419 0.352116 0.890643 H\n0.300419 0.352116 0.609357 H\n0.699581 0.852116 0.390643 H\n0.191976 0.734959 0.140634 H\n0.808024 0.234959 0.859366 H\n0.308024 0.234959 0.640634 H\n0.691976 0.734959 0.359366 H\n0.057398 0.119662 0.003580 H\n0.942602 0.619662 0.996420 H\n0.442602 0.619662 0.503580 H\n0.557398 0.119662 0.496420 H\n0.110026 0.216302 0.064975 H\n0.889974 0.716302 0.935025 H\n0.389974 0.716302 0.564975 H\n0.610026 0.216302 0.435025 H\n0.215694 0.182141 0.975779 H\n0.784306 0.682141 0.024221 H\n0.284306 0.682141 0.475779 H\n0.715694 0.182141 0.524221 H\n0.229162 0.035990 0.206952 H\n0.770838 0.535990 0.793048 H\n0.270838 0.535990 0.706952 H\n0.729162 0.035990 0.293048 H\n0.120449 0.135152 0.195986 H\n0.879551 0.635152 0.804014 H\n0.379551 0.635152 0.695986 H\n0.620449 0.135152 0.304014 H\n0.065225 0.030374 0.148393 H\n0.934775 0.530374 0.851607 H\n0.434775 0.530374 0.648393 H\n0.565225 0.030374 0.351607 H\n0.777327 0.932336 0.686012 H\n0.222673 0.432336 0.313988 H\n0.722673 0.432336 0.186012 H\n0.277327 0.932336 0.813988 H\n0.620551 0.999831 0.679416 H\n0.379449 0.499831 0.320584 H\n0.879449 0.499831 0.179416 H\n0.120551 0.999831 0.820584 H\n0.625681 0.888955 0.631392 H\n0.374319 0.388955 0.368608 H\n0.874319 0.388955 0.131392 H\n0.125681 0.888955 0.868608 H\n0.511273 0.788965 0.687710 H\n0.488727 0.288965 0.312290 H\n0.988727 0.288965 0.187710 H\n0.011273 0.788965 0.812290 H\n0.568526 0.745472 0.788537 H\n0.431474 0.245472 0.211463 H\n0.931474 0.245472 0.288537 H\n0.068526 0.745472 0.711463 H\n0.414751 0.815374 0.783004 H\n0.585249 0.315374 0.216996 H\n0.085249 0.315374 0.283004 H\n0.914751 0.815374 0.716996 H\n0.964115 0.740158 0.211971 C\n0.035885 0.240158 0.788029 C\n0.535885 0.240158 0.711971 C\n0.464115 0.740158 0.288029 C\n0.138617 0.788411 0.103587 C\n0.861383 0.288411 0.896413 C\n0.361383 0.288411 0.603587 C\n0.638617 0.788411 0.396413 C\n0.149562 0.157468 0.028270 C\n0.850438 0.657468 0.971730 C\n0.350438 0.657468 0.528270 C\n0.649562 0.157468 0.471730 C\n0.157806 0.072806 0.163950 C\n0.842194 0.572806 0.836050 C\n0.342194 0.572806 0.663950 C\n0.657806 0.072806 0.336050 C\n0.661141 0.929685 0.686004 C\n0.338859 0.429685 0.313996 C\n0.838859 0.429685 0.186004 C\n0.161141 0.929685 0.813996 C\n0.520663 0.804452 0.755842 C\n0.479337 0.304452 0.244158 C\n0.979337 0.304452 0.255842 C\n0.020663 0.804452 0.744158 C\n0.902988 0.859122 0.105412 C\n0.097012 0.359122 0.894588 C\n0.597012 0.359122 0.605412 C\n0.402988 0.859122 0.394588 C\n0.359199 0.066083 0.064137 C\n0.640801 0.566083 0.935863 C\n0.140801 0.566083 0.564137 C\n0.859199 0.066083 0.435863 C\n0.634230 0.923452 0.841508 C\n0.365770 0.423452 0.158492 C\n0.865770 0.423452 0.341508 C\n0.134230 0.923452 0.658492 C\n0.737230 0.873623 0.151142 S\n0.262770 0.373623 0.848858 S\n0.762770 0.373623 0.651142 S\n0.237230 0.873623 0.348858 S\n0.944378 0.921612 0.016263 S\n0.055622 0.421612 0.983737 S\n0.555622 0.421612 0.516263 S\n0.444378 0.921612 0.483737 S\n0.445589 0.990442 0.131960 S\n0.554411 0.490442 0.868040 S\n0.054411 0.490442 0.631960 S\n0.945589 0.990442 0.368040 S\n0.443374 0.096628 0.971272 S\n0.556626 0.596628 0.028728 S\n0.056626 0.596628 0.471272 S\n0.943374 0.096628 0.528728 S\n0.571408 0.865558 0.930908 S\n0.428592 0.365558 0.069092 S\n0.928592 0.365558 0.430908 S\n0.071408 0.865558 0.569092 S\n0.726392 0.023691 0.851645 S\n0.273608 0.523691 0.148355 S\n0.773608 0.523691 0.351645 S\n0.226392 0.023691 0.648355 S\n0.995660 0.799253 0.138846 N\n0.004340 0.299253 0.861154 N\n0.504340 0.299253 0.638846 N\n0.495660 0.799253 0.361154 N\n0.230904 0.098248 0.085059 N\n0.769096 0.598248 0.914941 N\n0.269096 0.598248 0.585059 N\n0.730904 0.098248 0.414941 N\n0.607733 0.886955 0.764394 N\n0.392267 0.386955 0.235606 N\n0.892267 0.386955 0.264394 N\n0.107733 0.886955 0.735606 N\n0.755495 0.145847 0.103221 Cl\n0.244505 0.645847 0.896779 Cl\n0.744505 0.645847 0.603221 Cl\n0.255495 0.145847 0.396779 Cl\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Te",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Te",
"density": 1.6103946143478394,
"density_atomic": 0.07036915091455033,
"volume": 2160.0374315241415,
"volume_molar": 8.557927275991608,
"formula_full": "Te4 H72 C36 S24 N12 Cl4",
"formula_reduced": "TeH18C9S6N3Cl",
"formula_anonymous": "ABC3D6E9F18",
"energy": -830.82231021,
"energy_per_atom": -5.465936251381579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -810.27431021,
"band_gap": 2.8664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0927361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.042000Z",
"spacegroup": 33
},
{
"id": "mp-764571",
"created_at": "2022-09-04T14:41:00.361011Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.243053 0.002196 -0.009234\n-1.443060 10.674101 0.071534\n2.410597 2.473659 6.576483\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.272571 0.808854 0.811019 Li\n0.272200 0.307793 0.808277 Li\n0.727800 0.692207 0.191723 Li\n0.727429 0.191146 0.188981 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.322808 0.820728 0.236690 P\n0.323233 0.321077 0.238095 P\n0.676767 0.678923 0.761905 P\n0.677192 0.179272 0.763310 P\n0.130416 0.834061 0.110950 O\n0.134308 0.334906 0.110115 O\n0.248924 0.893110 0.389365 O\n0.305378 0.670701 0.341206 O\n0.248430 0.393645 0.389828 O\n0.306195 0.170962 0.343146 O\n0.633335 0.877484 0.088188 O\n0.633193 0.375419 0.089458 O\n0.366807 0.624581 0.910542 O\n0.366665 0.122516 0.911812 O\n0.693805 0.829038 0.656854 O\n0.751570 0.606355 0.610172 O\n0.694622 0.329299 0.658794 O\n0.751076 0.106890 0.610635 O\n0.865692 0.665094 0.889885 O\n0.869584 0.165939 0.889050 O\n0.126958 0.963068 0.740419 F\n0.127331 0.463030 0.734341 F\n0.872669 0.536970 0.265659 F\n0.873042 0.036932 0.259581 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.151071933525825,
"density_atomic": 0.08709471764428134,
"volume": 367.4160829213174,
"volume_molar": 6.914473027625017,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.07135163,
"energy_per_atom": -7.4084797384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.31935163,
"band_gap": 1.3746000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9995731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.294000Z",
"spacegroup": 2
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-1227953",
"created_at": "2022-09-04T14:41:00.200669Z",
"structure_string": "Ba1 Na2 Sr6 Al6 O2 F32\n1.0\n5.579797 8.213737 0.000000\n-5.579797 8.213737 0.000000\n0.000000 1.464379 7.200575\nBa Na Sr Al O F\n1 2 6 6 2 32\ndirect\n0.737801 0.737801 0.132383 Ba\n0.500047 0.500047 0.500733 Na\n0.499623 0.499623 0.998304 Na\n0.151521 0.552253 0.304026 Sr\n0.552253 0.151521 0.304026 Sr\n0.850789 0.446421 0.695146 Sr\n0.446421 0.850789 0.695146 Sr\n0.000460 0.000460 0.998493 Sr\n0.259775 0.259775 0.885547 Sr\n0.165157 0.165157 0.457895 Al\n0.835840 0.835840 0.544102 Al\n0.867140 0.348866 0.202710 Al\n0.348866 0.867140 0.202710 Al\n0.136882 0.646478 0.796167 Al\n0.646478 0.136882 0.796167 Al\n0.414780 0.414780 0.282010 O\n0.586168 0.586168 0.715844 O\n0.997991 0.258804 0.007467 F\n0.258804 0.997991 0.007467 F\n0.011384 0.738665 0.991508 F\n0.738665 0.011384 0.991508 F\n0.096522 0.096522 0.683125 F\n0.902818 0.902818 0.316709 F\n0.986566 0.220053 0.373368 F\n0.220053 0.986566 0.373368 F\n0.014473 0.778615 0.628840 F\n0.778615 0.014473 0.628840 F\n0.744486 0.446766 0.389575 F\n0.446766 0.744486 0.389575 F\n0.257141 0.552319 0.606517 F\n0.552319 0.257141 0.606517 F\n0.240289 0.240289 0.237594 F\n0.759012 0.759012 0.758251 F\n0.750189 0.477565 0.031705 F\n0.477565 0.750189 0.031705 F\n0.253096 0.511656 0.965187 F\n0.511656 0.253096 0.965187 F\n0.965761 0.472343 0.190849 F\n0.472343 0.965761 0.190849 F\n0.039339 0.521553 0.811093 F\n0.521553 0.039339 0.811093 F\n0.772624 0.230251 0.788154 F\n0.230251 0.772624 0.788154 F\n0.221739 0.775532 0.209695 F\n0.775532 0.221739 0.209695 F\n0.113040 0.341886 0.546407 F\n0.341886 0.113040 0.546407 F\n0.890265 0.657256 0.456091 F\n0.657256 0.890265 0.456091 F\n",
"nsites": 49,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Sr",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ba-F-Na-O-Sr",
"density": 3.801175778427905,
"density_atomic": 0.07424029932073536,
"volume": 660.0188906608337,
"volume_molar": 8.11168706901753,
"formula_full": "Ba1 Na2 Sr6 Al6 O2 F32",
"formula_reduced": "BaNa2Sr6Al6(OF16)2",
"formula_anonymous": "AB2C2D6E6F32",
"energy": -295.13609407,
"energy_per_atom": -6.023185593265306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.97809407,
"band_gap": 0.8469000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.745000Z",
"spacegroup": 8
},
{
"id": "mp-690769",
"created_at": "2022-09-04T14:41:01.973726Z",
"structure_string": "Cu1 P2 H12 N2 O8 F2\n1.0\n2.648169 6.759470 0.000000\n-2.648169 6.759470 0.000000\n0.000000 2.635272 7.018997\nCu P H N O F\n1 2 12 2 8 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.623790 0.623790 0.783771 P\n0.376210 0.376210 0.216229 P\n0.867673 0.168717 0.654109 H\n0.168717 0.867673 0.654109 H\n0.132327 0.831283 0.345891 H\n0.831283 0.132327 0.345891 H\n0.185019 0.498622 0.821173 H\n0.498622 0.185019 0.821173 H\n0.814981 0.501378 0.178827 H\n0.501378 0.814981 0.178827 H\n0.373302 0.373302 0.611513 H\n0.626698 0.626698 0.388487 H\n0.246455 0.246455 0.769362 H\n0.753545 0.753545 0.230638 H\n0.325364 0.325364 0.755758 N\n0.674636 0.674636 0.244242 N\n0.562003 0.562003 0.648349 O\n0.437997 0.437997 0.351651 O\n0.375283 0.857181 0.900638 O\n0.857181 0.375283 0.900638 O\n0.624717 0.142819 0.099362 O\n0.142819 0.624717 0.099362 O\n0.975339 0.975339 0.707840 O\n0.024661 0.024661 0.292160 O\n0.746518 0.746518 0.644311 F\n0.253482 0.253482 0.355689 F\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O-P",
"density": 2.1912535970092346,
"density_atomic": 0.10744850308109219,
"volume": 251.2831656633029,
"volume_molar": 5.604676274973365,
"formula_full": "Cu1 P2 H12 N2 O8 F2",
"formula_reduced": "CuP2H12N2(O4F)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -155.89122129,
"energy_per_atom": -5.773748936666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.74922129,
"band_gap": 0.0582,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9986589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.786000Z",
"spacegroup": 12
},
{
"id": "mp-1195950",
"created_at": "2022-09-04T14:41:04.260749Z",
"structure_string": "Na4 La4 P8 H16 C4 O28\n1.0\n15.326479 0.000000 0.000000\n0.000000 6.961663 0.000000\n0.000000 0.650528 7.042633\nNa La P H C O\n4 4 8 16 4 28\ndirect\n0.536453 0.136782 0.791775 Na\n0.036453 0.363218 0.208225 Na\n0.463547 0.863218 0.208225 Na\n0.963547 0.636782 0.791775 Na\n0.602669 0.427724 0.344445 La\n0.102669 0.072276 0.655555 La\n0.397331 0.572276 0.655555 La\n0.897331 0.927724 0.344445 La\n0.409567 0.363815 0.171247 P\n0.909567 0.136185 0.828753 P\n0.590433 0.636185 0.828753 P\n0.090433 0.863815 0.171247 P\n0.657053 0.902331 0.477962 P\n0.157053 0.597669 0.522038 P\n0.342947 0.097669 0.522038 P\n0.842947 0.402331 0.477962 P\n0.701756 0.208057 0.031413 H\n0.201756 0.291943 0.968587 H\n0.298244 0.791943 0.968587 H\n0.798244 0.708057 0.031413 H\n0.611706 0.123591 0.099775 H\n0.111706 0.376409 0.900225 H\n0.388294 0.876409 0.900225 H\n0.888294 0.623591 0.099775 H\n0.267529 0.325764 0.311706 H\n0.767529 0.174236 0.688294 H\n0.732471 0.674236 0.688294 H\n0.232471 0.825764 0.311706 H\n0.297247 0.122902 0.192317 H\n0.797247 0.377098 0.807683 H\n0.702753 0.877098 0.807683 H\n0.202753 0.622902 0.192317 H\n0.321483 0.225963 0.289120 C\n0.821483 0.274037 0.710880 C\n0.678517 0.774037 0.710880 C\n0.178517 0.725963 0.289120 C\n0.596893 0.774113 0.367221 O\n0.096893 0.725887 0.632779 O\n0.403107 0.225887 0.632779 O\n0.903107 0.274113 0.367221 O\n0.625968 0.539482 0.015927 O\n0.125968 0.960518 0.984073 O\n0.374032 0.460518 0.984073 O\n0.874032 0.039482 0.015927 O\n0.560909 0.482080 0.691390 O\n0.060909 0.017920 0.308610 O\n0.439091 0.517920 0.308610 O\n0.939091 0.982080 0.691390 O\n0.752077 0.430369 0.387521 O\n0.252077 0.069631 0.612479 O\n0.247923 0.569631 0.612479 O\n0.747923 0.930369 0.387521 O\n0.658445 0.109734 0.008145 O\n0.158445 0.390266 0.991855 O\n0.341555 0.890266 0.991855 O\n0.841555 0.609734 0.008145 O\n0.488589 0.228182 0.147728 O\n0.988589 0.271818 0.852272 O\n0.511411 0.771818 0.852272 O\n0.011411 0.728182 0.147728 O\n0.613166 0.098261 0.503692 O\n0.113166 0.401739 0.496308 O\n0.386834 0.901739 0.496308 O\n0.886834 0.598261 0.503692 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"La",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-La-Na-O-P",
"density": 3.110387422086674,
"density_atomic": 0.08517056455417993,
"volume": 751.4333189524345,
"volume_molar": 7.0706831538836505,
"formula_full": "Na4 La4 P8 H16 C4 O28",
"formula_reduced": "NaLaP2H4CO7",
"formula_anonymous": "ABCD2E4F7",
"energy": -433.84697224,
"energy_per_atom": -6.77885894125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.61097224,
"band_gap": 4.7036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.228000Z",
"spacegroup": 14
},
{
"id": "mp-1234239",
"created_at": "2022-09-04T14:39:46.194004Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.803197 0.052335 0.049903\n4.324145 -7.561822 -0.004436\n4.313744 -2.542812 -7.139757\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.230526 0.257225 0.255603 Mg\n0.059231 0.647235 0.647054 Fe\n0.449261 0.848848 0.850340 Fe\n0.877433 0.374040 0.374871 Fe\n0.043437 0.990862 0.983505 Co\n0.478992 0.507613 0.509420 Co\n0.620040 0.126284 0.126253 Sb\n0.245743 0.252960 0.553550 P\n0.244494 0.947692 0.252991 P\n0.244243 0.555655 0.947978 P\n0.751758 0.465138 0.037013 P\n0.749396 0.037730 0.746496 P\n0.747781 0.746185 0.467439 P\n0.076985 0.115472 0.300320 O\n0.076617 0.508032 0.115370 O\n0.076887 0.301679 0.505429 O\n0.243877 0.086111 0.741218 O\n0.412304 0.205654 0.379598 O\n0.262863 0.413162 0.568666 O\n0.242406 0.927833 0.086679 O\n0.261231 0.756372 0.413890 O\n0.583624 0.592650 0.971749 O\n0.259568 0.570429 0.756899 O\n0.805245 0.255292 0.042465 O\n0.581835 0.972267 0.851781 O\n0.412881 0.001969 0.205339 O\n0.244519 0.742677 0.927747 O\n0.701951 0.452959 0.237800 O\n0.411936 0.379359 0.002188 O\n0.698085 0.239863 0.608019 O\n0.804313 0.042526 0.897037 O\n0.695712 0.607019 0.456192 O\n0.581348 0.851238 0.594522 O\n0.801503 0.895929 0.258413 O\n0.922855 0.659334 0.516931 O\n0.925914 0.514328 0.898906 O\n0.923204 0.900382 0.660323 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.4793352311138106,
"density_atomic": 0.07742603931656133,
"volume": 477.8754063438932,
"volume_molar": 7.777926926338167,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.05120357,
"energy_per_atom": -7.568951447837837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.51920357,
"band_gap": 0.1614999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.993000Z",
"spacegroup": 146
},
{
"id": "mp-1233667",
"created_at": "2022-09-04T14:40:06.102890Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.818150 -0.021284 -0.015654\n4.394910 -7.562859 0.009137\n4.396070 -2.523900 -7.127462\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.871633 0.375448 0.377205 Mg\n0.032717 0.655168 0.654841 Ti\n0.431439 0.857187 0.856643 Ti\n0.261583 0.246780 0.245128 Ti\n0.993923 0.003679 0.002846 Fe\n0.473813 0.507957 0.507302 Fe\n0.605853 0.130631 0.131707 Co\n0.233774 0.255847 0.557994 P\n0.234398 0.951443 0.256454 P\n0.233805 0.559581 0.950464 P\n0.733903 0.463173 0.050074 P\n0.732884 0.049683 0.753174 P\n0.734930 0.752616 0.463492 P\n0.075833 0.130028 0.306671 O\n0.075567 0.489322 0.127325 O\n0.076012 0.306056 0.489168 O\n0.221763 0.093382 0.745310 O\n0.407384 0.202566 0.386538 O\n0.240512 0.419455 0.573703 O\n0.222658 0.940933 0.092759 O\n0.241470 0.764037 0.418822 O\n0.560178 0.608900 0.990948 O\n0.245190 0.574272 0.762057 O\n0.784978 0.266689 0.048614 O\n0.559655 0.990195 0.839085 O\n0.407290 0.000824 0.203256 O\n0.217676 0.747936 0.940292 O\n0.690348 0.457417 0.247751 O\n0.407351 0.390339 0.001218 O\n0.692649 0.245435 0.603773 O\n0.780025 0.046831 0.901818 O\n0.695480 0.602832 0.458548 O\n0.559833 0.839713 0.611064 O\n0.782751 0.901102 0.269133 O\n0.905122 0.663075 0.529360 O\n0.904905 0.528326 0.904601 O\n0.905084 0.902573 0.662289 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.1786965853778284,
"density_atomic": 0.0779731284165828,
"volume": 474.5224508925961,
"volume_molar": 7.723354035284869,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.26473410999995,
"energy_per_atom": -8.115263084054053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.62673411,
"band_gap": 0.2722999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.424000Z",
"spacegroup": 146
},
{
"id": "mp-721128",
"created_at": "2022-09-04T14:41:01.133539Z",
"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
"energy_per_atom": -6.558936478839286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.43288563,
"band_gap": 0.5648999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.065126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.684000Z",
"spacegroup": 14
},
{
"id": "mp-1198517",
"created_at": "2022-09-04T14:41:10.954849Z",
"structure_string": "Hg16 H36 C16 S12 O56 F36\n1.0\n7.740967 0.000000 0.000000\n0.000000 25.420226 0.000000\n-6.651312 0.000000 12.825703\nHg H C S O F\n16 36 16 12 56 36\ndirect\n0.743749 0.265921 0.698253 Hg\n0.743749 0.234079 0.198253 Hg\n0.256251 0.734079 0.301747 Hg\n0.256251 0.765921 0.801747 Hg\n0.737925 0.249629 0.940478 Hg\n0.737925 0.250371 0.440478 Hg\n0.262075 0.750371 0.059522 Hg\n0.262075 0.749629 0.559522 Hg\n0.497540 0.348256 0.772232 Hg\n0.497540 0.151744 0.272232 Hg\n0.502460 0.651744 0.227768 Hg\n0.502460 0.848256 0.727768 Hg\n0.344598 0.218693 0.708721 Hg\n0.344598 0.281307 0.208721 Hg\n0.655402 0.781307 0.291279 Hg\n0.655402 0.718693 0.791279 Hg\n0.964072 0.298479 0.619691 H\n0.964072 0.201521 0.119691 H\n0.035928 0.701521 0.380309 H\n0.035928 0.798479 0.880309 H\n0.342000 0.442584 0.772738 H\n0.342000 0.057416 0.272738 H\n0.658000 0.557416 0.227262 H\n0.658000 0.942584 0.727262 H\n0.569411 0.453454 0.796049 H\n0.569411 0.046546 0.296049 H\n0.430589 0.546546 0.203951 H\n0.430589 0.953454 0.703951 H\n0.992969 0.167102 0.622261 H\n0.992969 0.332898 0.122261 H\n0.007031 0.832898 0.377739 H\n0.007031 0.667102 0.877739 H\n0.131581 0.131234 0.592369 H\n0.131581 0.368766 0.092369 H\n0.868419 0.868766 0.407631 H\n0.868419 0.631234 0.907631 H\n0.204086 0.090025 0.482951 H\n0.204086 0.409975 0.982951 H\n0.795914 0.909975 0.517049 H\n0.795914 0.590025 0.017049 H\n0.998560 0.067715 0.463410 H\n0.998560 0.432285 0.963410 H\n0.001440 0.932285 0.536590 H\n0.001440 0.567715 0.036590 H\n0.208539 0.017376 0.603181 H\n0.208539 0.482624 0.103181 H\n0.791461 0.982624 0.396819 H\n0.791461 0.517376 0.896819 H\n0.144748 0.990585 0.680457 H\n0.144748 0.509415 0.180457 H\n0.855252 0.009415 0.319543 H\n0.855252 0.490585 0.819543 H\n0.582498 0.269419 0.782133 C\n0.582498 0.230581 0.282133 C\n0.417502 0.730581 0.217867 C\n0.417502 0.769419 0.717867 C\n0.700984 0.061801 0.613688 C\n0.700984 0.438199 0.113688 C\n0.299016 0.938199 0.386312 C\n0.299016 0.561801 0.886312 C\n0.187658 0.139416 0.934399 C\n0.187658 0.360584 0.434399 C\n0.812342 0.860584 0.065601 C\n0.812342 0.639416 0.565601 C\n0.814169 0.432940 0.574897 C\n0.814169 0.067060 0.074897 C\n0.185831 0.567060 0.425103 C\n0.185831 0.932940 0.925103 C\n0.582448 0.126565 0.561095 S\n0.582448 0.373435 0.061095 S\n0.417552 0.873435 0.438905 S\n0.417552 0.626565 0.938905 S\n0.231514 0.211980 0.939039 S\n0.231514 0.288020 0.439039 S\n0.768486 0.788020 0.060961 S\n0.768486 0.711980 0.560961 S\n0.974011 0.401122 0.703225 S\n0.974011 0.098878 0.203225 S\n0.025989 0.598878 0.296775 S\n0.025989 0.901122 0.796775 S\n0.892403 0.264622 0.604859 O\n0.892403 0.235378 0.104859 O\n0.107597 0.735378 0.395141 O\n0.107597 0.764622 0.895141 O\n0.447935 0.432039 0.755786 O\n0.447935 0.067961 0.255786 O\n0.552065 0.567961 0.244214 O\n0.552065 0.932039 0.744214 O\n0.129990 0.157486 0.644555 O\n0.129990 0.342514 0.144555 O\n0.870010 0.842514 0.355445 O\n0.870010 0.657486 0.855445 O\n0.541168 0.146697 0.643168 O\n0.541168 0.353303 0.143168 O\n0.458832 0.853303 0.356832 O\n0.458832 0.646697 0.856832 O\n0.732610 0.155459 0.546454 O\n0.732610 0.344541 0.046454 O\n0.267390 0.844541 0.453546 O\n0.267390 0.655459 0.953546 O\n0.411975 0.113407 0.462996 O\n0.411975 0.386593 0.962996 O\n0.588025 0.886593 0.537004 O\n0.588025 0.613407 0.037004 O\n0.443797 0.216089 0.987884 O\n0.443797 0.283911 0.487884 O\n0.556203 0.783911 0.012116 O\n0.556203 0.716089 0.512116 O\n0.144413 0.232272 0.002963 O\n0.144413 0.267728 0.502963 O\n0.855587 0.767728 0.997037 O\n0.855587 0.732272 0.497037 O\n0.132127 0.227899 0.829530 O\n0.132127 0.272101 0.329530 O\n0.867873 0.772101 0.170470 O\n0.867873 0.727899 0.670470 O\n0.097995 0.444089 0.766679 O\n0.097995 0.055911 0.266679 O\n0.902005 0.555911 0.233321 O\n0.902005 0.944089 0.733321 O\n0.079406 0.360524 0.676532 O\n0.079406 0.139476 0.176532 O\n0.920594 0.639476 0.323468 O\n0.920594 0.860524 0.823468 O\n0.837808 0.380606 0.738366 O\n0.837808 0.119394 0.238366 O\n0.162192 0.619394 0.261634 O\n0.162192 0.880606 0.761634 O\n0.124208 0.080544 0.517962 O\n0.124208 0.419456 0.017962 O\n0.875792 0.919456 0.482038 O\n0.875792 0.580544 0.982038 O\n0.211469 0.983696 0.638404 O\n0.211469 0.516304 0.138404 O\n0.788531 0.016304 0.361596 O\n0.788531 0.483696 0.861596 O\n0.746723 0.037174 0.544370 F\n0.746723 0.462826 0.044370 F\n0.253277 0.962826 0.455630 F\n0.253277 0.537174 0.955630 F\n0.866000 0.068050 0.703758 F\n0.866000 0.431950 0.203758 F\n0.134000 0.931950 0.296242 F\n0.134000 0.568050 0.796242 F\n0.577552 0.030378 0.631519 F\n0.577552 0.469622 0.131519 F\n0.422448 0.969622 0.368481 F\n0.422448 0.530378 0.868481 F\n0.247930 0.115672 0.870496 F\n0.247930 0.384328 0.370496 F\n0.752070 0.884328 0.129504 F\n0.752070 0.615672 0.629504 F\n0.286239 0.117959 0.030789 F\n0.286239 0.382041 0.530789 F\n0.713761 0.882041 0.969211 F\n0.713761 0.617959 0.469211 F\n0.995365 0.129611 0.898763 F\n0.995365 0.370389 0.398763 F\n0.004635 0.870389 0.101237 F\n0.004635 0.629611 0.601237 F\n0.701495 0.396233 0.504937 F\n0.701495 0.103767 0.004937 F\n0.298505 0.603767 0.495063 F\n0.298505 0.896233 0.995063 F\n0.696138 0.468809 0.586740 F\n0.696138 0.031191 0.086740 F\n0.303862 0.531191 0.413260 F\n0.303862 0.968809 0.913260 F\n0.922471 0.457473 0.536741 F\n0.922471 0.042527 0.036741 F\n0.077529 0.542527 0.463259 F\n0.077529 0.957473 0.963259 F\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 3.554634735065107,
"density_atomic": 0.06815106462895767,
"volume": 2523.8050342491124,
"volume_molar": 8.836458818049287,
"formula_full": "Hg16 H36 C16 S12 O56 F36",
"formula_reduced": "Hg4H9C4S3O14F9",
"formula_anonymous": "A3B4C4D9E9F14",
"energy": -907.95206114,
"energy_per_atom": -5.278791053139535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -852.84806114,
"band_gap": 3.0538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0416489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.512000Z",
"spacegroup": 14
},
{
"id": "mp-1197049",
"created_at": "2022-09-04T14:41:02.330226Z",
"structure_string": "Cd2 H16 C4 S4 N12 O12\n1.0\n4.453742 0.000000 0.000000\n0.000000 12.248889 0.000000\n-1.998720 0.000000 11.393255\nCd H C S N O\n2 16 4 4 12 12\ndirect\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.994457 0.279180 0.327168 H\n0.994457 0.220820 0.827168 H\n0.005543 0.720820 0.672832 H\n0.005543 0.779180 0.172832 H\n0.151713 0.311444 0.201728 H\n0.151713 0.188556 0.701728 H\n0.848287 0.688556 0.798272 H\n0.848287 0.811444 0.298272 H\n0.740239 0.414203 0.416361 H\n0.740239 0.085797 0.916361 H\n0.259761 0.585797 0.583639 H\n0.259761 0.914203 0.083639 H\n0.698586 0.544441 0.353996 H\n0.698586 0.955559 0.853996 H\n0.301414 0.455559 0.646004 H\n0.301414 0.044441 0.146004 H\n0.921670 0.435582 0.265638 C\n0.921670 0.064418 0.765638 C\n0.078330 0.564418 0.734362 C\n0.078330 0.935582 0.234362 C\n0.969702 0.529413 0.156525 S\n0.969702 0.970587 0.656525 S\n0.030298 0.470587 0.843475 S\n0.030298 0.029413 0.343475 S\n0.035200 0.334829 0.266040 N\n0.035200 0.165171 0.766040 N\n0.964800 0.665171 0.733960 N\n0.964800 0.834829 0.233960 N\n0.778616 0.466832 0.351485 N\n0.778616 0.033168 0.851485 N\n0.221384 0.533168 0.648515 N\n0.221384 0.966832 0.148515 N\n0.543678 0.249702 0.027041 N\n0.543678 0.250298 0.527041 N\n0.456322 0.750298 0.972959 N\n0.456322 0.749702 0.472959 N\n0.694179 0.284891 0.951826 O\n0.694179 0.215109 0.451826 O\n0.305821 0.715109 0.048174 O\n0.305821 0.784891 0.548174 O\n0.397999 0.318544 0.080331 O\n0.397999 0.181456 0.580331 O\n0.602001 0.681456 0.919669 O\n0.602001 0.818544 0.419669 O\n0.533650 0.149256 0.049530 O\n0.533650 0.350744 0.549530 O\n0.466350 0.850744 0.950470 O\n0.466350 0.649256 0.450470 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-S",
"density": 2.0767402648315967,
"density_atomic": 0.08044525492899024,
"volume": 621.5406992511299,
"volume_molar": 7.486011157918262,
"formula_full": "Cd2 H16 C4 S4 N12 O12",
"formula_reduced": "CdH8C2S2(NO)6",
"formula_anonymous": "AB2C2D6E6F8",
"energy": -302.03551768,
"energy_per_atom": -6.0407103536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.44751768,
"band_gap": 3.0108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0304322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.889000Z",
"spacegroup": 14
},
{
"id": "mp-1233983",
"created_at": "2022-09-04T14:41:34.990893Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.277831 -0.034071 1.066249\n0.382136 -0.244993 -9.033752\n-0.125546 -11.798350 -0.327663\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.913725 0.478237 0.841812 Mg\n0.511162 0.514232 0.741737 H\n0.954691 0.942280 0.771272 H\n0.502235 0.489311 0.249766 H\n0.989692 0.975350 0.257376 H\n0.510628 0.872391 0.956005 C\n0.879298 0.232489 0.554967 C\n0.568202 0.259861 0.058636 C\n0.080852 0.757232 0.445773 C\n0.599985 0.759878 0.813735 S\n0.046992 0.248332 0.693743 S\n0.439215 0.252619 0.209246 S\n0.931242 0.733852 0.302335 S\n0.675081 0.580399 0.765410 O\n0.109632 0.101951 0.715908 O\n0.365909 0.408052 0.213804 O\n0.845979 0.887234 0.284770 O\n0.894866 0.836905 0.811540 O\n0.261823 0.380264 0.675215 O\n0.205162 0.135681 0.208361 O\n0.697771 0.615632 0.318521 O\n0.466933 0.810510 0.719368 O\n0.851529 0.276291 0.775241 O\n0.643770 0.239834 0.282314 O\n0.126757 0.721095 0.222909 O\n0.263949 0.837077 0.983930 F\n0.792680 0.358714 0.531402 F\n0.724972 0.164971 0.054795 F\n0.183058 0.638057 0.471180 F\n0.216766 0.535852 0.910052 F\n0.681634 0.109074 0.559332 F\n0.710175 0.404651 0.024507 F\n0.266857 0.887306 0.440087 F\n0.630072 0.828196 0.046423 F\n0.047978 0.219531 0.472482 F\n0.379358 0.220491 0.985399 F\n0.904372 0.764737 0.525092 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.8613657577009608,
"density_atomic": 0.06640078137291247,
"volume": 557.222358456971,
"volume_molar": 9.069382370937989,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -212.27780704,
"energy_per_atom": -5.737238028108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.48980704,
"band_gap": 2.4907,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.903000Z",
"spacegroup": 1
}
]
}