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=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=58",
"results": [
{
"id": "mp-720216",
"created_at": "2022-09-04T14:47:05.131927Z",
"structure_string": "Ca3 Y9 Al18 Cr1 Si1 O48\n1.0\n10.499296 0.000000 0.000000\n-3.515298 9.895958 0.000000\n-3.474121 -4.923355 8.603483\nCa Y Al Cr Si O\n3 9 18 1 1 48\ndirect\n0.117974 0.870943 0.242291 Ca\n0.627923 0.252410 0.878030 Ca\n0.245053 0.617792 0.373065 Ca\n0.368536 0.742920 0.119292 Y\n0.754581 0.380775 0.627850 Y\n0.881449 0.130575 0.758585 Y\n0.748082 0.875435 0.121062 Y\n0.624749 0.372335 0.247954 Y\n0.874928 0.754114 0.629298 Y\n0.126652 0.248756 0.371612 Y\n0.373803 0.624513 0.747197 Y\n0.253598 0.127345 0.876580 Y\n0.373447 0.128047 0.251093 Al\n0.251295 0.377498 0.127053 Al\n0.498961 0.499539 0.498754 Al\n0.123731 0.748504 0.873611 Al\n0.750520 0.125697 0.371952 Al\n0.629499 0.750819 0.374061 Al\n0.001853 0.000746 0.002573 Al\n0.125458 0.374797 0.749744 Al\n0.001230 0.001038 0.502840 Al\n0.499244 0.501441 0.998986 Al\n0.004125 0.498364 0.498973 Al\n0.371172 0.249754 0.627970 Al\n0.873205 0.250290 0.124218 Al\n0.248973 0.872130 0.629853 Al\n0.500331 0.001815 0.000531 Al\n0.749960 0.625316 0.874736 Al\n0.626174 0.871070 0.749775 Al\n0.997397 0.497834 0.998175 Al\n0.495689 0.998663 0.499240 Cr\n0.874853 0.626518 0.249919 Si\n0.116220 0.694403 0.015702 O\n0.522679 0.320806 0.402751 O\n0.700069 0.581355 0.678958 O\n0.387422 0.982876 0.303749 O\n0.198751 0.520359 0.116129 O\n0.487579 0.809538 0.383388 O\n0.697668 0.119180 0.518556 O\n0.597494 0.981108 0.179576 O\n0.979194 0.600225 0.675161 O\n0.802499 0.322728 0.421201 O\n0.822322 0.921572 0.801255 O\n0.404416 0.383531 0.082209 O\n0.978680 0.380688 0.796969 O\n0.621022 0.599971 0.419009 O\n0.577784 0.699418 0.178178 O\n0.418255 0.119188 0.100171 O\n0.821350 0.903509 0.521594 O\n0.101556 0.180555 0.981030 O\n0.898305 0.075477 0.379321 O\n0.320275 0.799912 0.920259 O\n0.119264 0.418223 0.598911 O\n0.080634 0.179797 0.701237 O\n0.691068 0.497478 0.112001 O\n0.080404 0.900607 0.881918 O\n0.918223 0.098449 0.117151 O\n0.319962 0.519674 0.900372 O\n0.911033 0.807546 0.301565 O\n0.885436 0.584508 0.392176 O\n0.679540 0.201787 0.085863 O\n0.098594 0.918598 0.618891 O\n0.895943 0.821287 0.015938 O\n0.177322 0.099367 0.484514 O\n0.581560 0.882896 0.901229 O\n0.420783 0.303390 0.823618 O\n0.382542 0.399874 0.581344 O\n0.002044 0.610921 0.196283 O\n0.598291 0.618668 0.919380 O\n0.179976 0.082557 0.199802 O\n0.198978 0.678759 0.583135 O\n0.015546 0.395002 0.320735 O\n0.398226 0.015317 0.821744 O\n0.310884 0.890252 0.490442 O\n0.513894 0.193838 0.609629 O\n0.802645 0.482248 0.879008 O\n0.616472 0.012658 0.690480 O\n0.302617 0.415030 0.319811 O\n0.484883 0.678486 0.601425 O\n0.885250 0.298589 0.979354 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Y",
"Al",
"Cr",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cr-O-Si-Y",
"density": 4.1872734656542985,
"density_atomic": 0.0894947705664091,
"volume": 893.9069790746761,
"volume_molar": 6.729042067917593,
"formula_full": "Ca3 Y9 Al18 Cr1 Si1 O48",
"formula_reduced": "Ca3Y9Al18CrSiO48",
"formula_anonymous": "ABC3D9E18F48",
"energy": -667.70971234,
"energy_per_atom": -8.34637140425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.73471234,
"band_gap": 0.5981999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0141181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.445000Z",
"spacegroup": 1
},
{
"id": "mp-1228046",
"created_at": "2022-09-04T14:47:11.097456Z",
"structure_string": "Ba1 Fe1 Cu1 Pb2 Cl1 O5\n1.0\n3.972834 0.000000 0.000000\n0.000000 3.972834 0.000000\n0.000000 0.000000 11.593928\nBa Fe Cu Pb Cl O\n1 1 1 2 1 5\ndirect\n0.500000 0.500000 0.514048 Ba\n0.000000 0.000000 0.325408 Fe\n0.000000 0.000000 0.689344 Cu\n0.500000 0.500000 0.832315 Pb\n0.500000 0.500000 0.161084 Pb\n0.000000 0.000000 0.006708 Cl\n0.000000 0.500000 0.706491 O\n0.500000 0.000000 0.706491 O\n0.000000 0.500000 0.285556 O\n0.500000 0.000000 0.285556 O\n0.000000 0.000000 0.486999 O\n",
"nsites": 11,
"nelements": 6,
"elements": [
"Ba",
"Fe",
"Cu",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Cu-Fe-O-Pb",
"density": 7.137628409711413,
"density_atomic": 0.060112009756031905,
"volume": 182.9917190365809,
"volume_molar": 10.01819899956965,
"formula_full": "Ba1 Fe1 Cu1 Pb2 Cl1 O5",
"formula_reduced": "BaFeCuPb2ClO5",
"formula_anonymous": "ABCDE2F5",
"energy": -67.86972895,
"energy_per_atom": -6.169975359090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.56472895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9016329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.811000Z",
"spacegroup": 99
},
{
"id": "mp-709031",
"created_at": "2022-09-04T14:45:54.914041Z",
"structure_string": "Al8 P8 H22 C6 N2 O36\n1.0\n-9.708206 0.000000 0.000000\n-0.166545 -9.851015 0.000000\n3.010659 2.720496 9.954380\nAl P H C N O\n8 8 22 6 2 36\ndirect\n0.788653 0.233686 0.161497 Al\n0.211347 0.766314 0.838503 Al\n0.224412 0.490159 0.079353 Al\n0.775588 0.509841 0.920647 Al\n0.952165 0.177251 0.659485 Al\n0.047835 0.822749 0.340515 Al\n0.499650 0.978048 0.130789 Al\n0.500350 0.021952 0.869211 Al\n0.032333 0.494460 0.794137 P\n0.967667 0.505540 0.205863 P\n0.471217 0.274948 0.092982 P\n0.528783 0.725052 0.907018 P\n0.799788 0.035737 0.349339 P\n0.200212 0.964263 0.650661 P\n0.230737 0.814951 0.138540 P\n0.769263 0.185049 0.861460 P\n0.708765 0.980308 0.037154 H\n0.291235 0.019692 0.962846 H\n0.550443 0.729591 0.244457 H\n0.449557 0.270409 0.755543 H\n0.722514 0.704940 0.304471 H\n0.277486 0.295060 0.695529 H\n0.605319 0.566528 0.224250 H\n0.394681 0.433472 0.775750 H\n0.500170 0.582454 0.387854 H\n0.499830 0.417546 0.612146 H\n0.758517 0.500960 0.441325 H\n0.241483 0.499040 0.558675 H\n0.817910 0.675280 0.541914 H\n0.182090 0.324720 0.458086 H\n0.702206 0.571907 0.587165 H\n0.297794 0.428093 0.412835 H\n0.475092 0.848514 0.429531 H\n0.524908 0.151486 0.570469 H\n0.512269 0.788431 0.576270 H\n0.487731 0.211569 0.423730 H\n0.651433 0.874183 0.543496 H\n0.348567 0.125817 0.456504 H\n0.594305 0.657190 0.421503 C\n0.405695 0.342810 0.578497 C\n0.725673 0.597598 0.501535 C\n0.274327 0.402402 0.498465 C\n0.556628 0.800353 0.496114 C\n0.443372 0.199647 0.503886 C\n0.619768 0.665320 0.290310 N\n0.380232 0.334680 0.709690 N\n0.433236 0.166644 0.162522 O\n0.566764 0.833356 0.837478 O\n0.384560 0.406825 0.119361 O\n0.615440 0.593175 0.880639 O\n0.156198 0.804390 0.988957 O\n0.843802 0.195610 0.011043 O\n0.905098 0.547583 0.848900 O\n0.094902 0.452417 0.151100 O\n0.087731 0.609320 0.745907 O\n0.912269 0.390680 0.254093 O\n0.630661 0.332248 0.161661 O\n0.369339 0.667752 0.838339 O\n0.638890 0.998708 0.292476 O\n0.361110 0.001292 0.707524 O\n0.832437 0.103902 0.501781 O\n0.167563 0.896098 0.498219 O\n0.636285 0.050935 0.053209 O\n0.363715 0.949065 0.946791 O\n0.442819 0.208021 0.940440 O\n0.557181 0.791979 0.059560 O\n0.853713 0.137364 0.283080 O\n0.146287 0.862636 0.716920 O\n0.283144 0.667917 0.152780 O\n0.716856 0.332083 0.847220 O\n0.119302 0.857066 0.217963 O\n0.880698 0.142934 0.782037 O\n0.981974 0.358817 0.677776 O\n0.018026 0.641183 0.322224 O\n0.153934 0.452057 0.904316 O\n0.846066 0.547943 0.095684 O\n0.360952 0.919570 0.196745 O\n0.639048 0.080430 0.803255 O\n0.880055 0.896926 0.328297 O\n0.119945 0.103074 0.671703 O\n0.176182 0.144285 0.017280 O\n0.823818 0.855715 0.982720 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.0266259984295596,
"density_atomic": 0.08613500303369385,
"volume": 951.993929435675,
"volume_molar": 6.991513958203833,
"formula_full": "Al8 P8 H22 C6 N2 O36",
"formula_reduced": "Al4P4H11C3NO18",
"formula_anonymous": "AB3C4D4E11F18",
"energy": -557.2325309199999,
"energy_per_atom": -6.795518669756096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.77853092,
"band_gap": 1.029,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.974000Z",
"spacegroup": 2
},
{
"id": "mp-1199501",
"created_at": "2022-09-04T14:47:07.463481Z",
"structure_string": "Na24 Mn2 Cu4 H32 S16 O64\n1.0\n13.063483 0.000000 0.000000\n0.000000 9.792024 0.000000\n0.000000 9.559574 13.272744\nNa Mn Cu H S O\n24 2 4 32 16 64\ndirect\n0.043214 0.744566 0.422196 Na\n0.456786 0.744566 0.922196 Na\n0.956786 0.255434 0.577804 Na\n0.543214 0.255434 0.077804 Na\n0.274823 0.572248 0.445515 Na\n0.225177 0.572248 0.945515 Na\n0.725177 0.427752 0.554485 Na\n0.774823 0.427752 0.054485 Na\n0.150374 0.170610 0.264440 Na\n0.349626 0.170610 0.764440 Na\n0.849626 0.829390 0.735560 Na\n0.650374 0.829390 0.235560 Na\n0.906171 0.016438 0.201068 Na\n0.593829 0.016438 0.701068 Na\n0.093829 0.983562 0.798932 Na\n0.406171 0.983562 0.298932 Na\n0.381376 0.269270 0.382085 Na\n0.118624 0.269270 0.882085 Na\n0.618624 0.730730 0.617915 Na\n0.881376 0.730730 0.117915 Na\n0.055628 0.446167 0.331783 Na\n0.444372 0.446167 0.831783 Na\n0.944372 0.553833 0.668217 Na\n0.555628 0.553833 0.168217 Na\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.252328 0.907062 0.125343 Cu\n0.247672 0.907062 0.625343 Cu\n0.747672 0.092938 0.874657 Cu\n0.752328 0.092938 0.374657 Cu\n0.858441 0.454902 0.389624 H\n0.641559 0.454902 0.889624 H\n0.141559 0.545098 0.610376 H\n0.358441 0.545098 0.110376 H\n0.875603 0.607507 0.396796 H\n0.624397 0.607507 0.896796 H\n0.124397 0.392493 0.603204 H\n0.375603 0.392493 0.103204 H\n0.025974 0.378746 0.105102 H\n0.474026 0.378746 0.605102 H\n0.974026 0.621254 0.894898 H\n0.525974 0.621254 0.394898 H\n0.094452 0.306751 0.062326 H\n0.405548 0.306751 0.562326 H\n0.905548 0.693249 0.937674 H\n0.594452 0.693249 0.437674 H\n0.248955 0.506256 0.229731 H\n0.251045 0.506256 0.729731 H\n0.751045 0.493744 0.770269 H\n0.748955 0.493744 0.270269 H\n0.175298 0.529924 0.147694 H\n0.324702 0.529924 0.647694 H\n0.824702 0.470076 0.852306 H\n0.675298 0.470076 0.352306 H\n0.507929 0.947013 0.437892 H\n0.992071 0.947013 0.937892 H\n0.492071 0.052987 0.562108 H\n0.007929 0.052987 0.062108 H\n0.434147 0.789096 0.499958 H\n0.065853 0.789096 0.999958 H\n0.565853 0.210904 0.500042 H\n0.934147 0.210904 0.000042 H\n0.247436 0.902902 0.486615 S\n0.252564 0.902902 0.986615 S\n0.752564 0.097098 0.513385 S\n0.747436 0.097098 0.013385 S\n0.114401 0.836456 0.224596 S\n0.385599 0.836456 0.724596 S\n0.885599 0.163544 0.775404 S\n0.614401 0.163544 0.275404 S\n0.887317 0.267188 0.279557 S\n0.612683 0.267188 0.779557 S\n0.112683 0.732812 0.720443 S\n0.387317 0.732812 0.220443 S\n0.185748 0.168511 0.556771 S\n0.314252 0.168511 0.056771 S\n0.814252 0.831489 0.443229 S\n0.685748 0.831489 0.943229 S\n0.295655 0.746328 0.502763 O\n0.204345 0.746328 0.002763 O\n0.704345 0.253672 0.497237 O\n0.795655 0.253672 0.997237 O\n0.293536 0.052832 0.388959 O\n0.206464 0.052832 0.888959 O\n0.706464 0.947168 0.611041 O\n0.793536 0.947168 0.111041 O\n0.017315 0.819550 0.178968 O\n0.482685 0.819550 0.678968 O\n0.982685 0.180450 0.821032 O\n0.517315 0.180450 0.321032 O\n0.131371 0.668257 0.326630 O\n0.368629 0.668257 0.826630 O\n0.868629 0.331743 0.673370 O\n0.631371 0.331743 0.173370 O\n0.879089 0.443908 0.254881 O\n0.620911 0.443908 0.754881 O\n0.120911 0.556092 0.745119 O\n0.379089 0.556092 0.245119 O\n0.256339 0.306519 0.480425 O\n0.243661 0.306519 0.980425 O\n0.743661 0.693481 0.519575 O\n0.756339 0.693481 0.019575 O\n0.083949 0.194781 0.500020 O\n0.416051 0.194781 0.000020 O\n0.916051 0.805219 0.499980 O\n0.583949 0.805219 0.999980 O\n0.898741 0.490596 0.424312 O\n0.601259 0.490596 0.924312 O\n0.101259 0.509404 0.575688 O\n0.398741 0.509404 0.075688 O\n0.133463 0.902639 0.463024 O\n0.366537 0.902639 0.963024 O\n0.866537 0.097361 0.536976 O\n0.633463 0.097361 0.036976 O\n0.990557 0.197848 0.335201 O\n0.509443 0.197848 0.835201 O\n0.009443 0.802152 0.664799 O\n0.490557 0.802152 0.164799 O\n0.900032 0.286053 0.180899 O\n0.599968 0.286053 0.680899 O\n0.099968 0.713947 0.819101 O\n0.400032 0.713947 0.319101 O\n0.097238 0.380745 0.084399 O\n0.402762 0.380745 0.584399 O\n0.902762 0.619255 0.915601 O\n0.597238 0.619255 0.415601 O\n0.186788 0.457955 0.220771 O\n0.313212 0.457955 0.720771 O\n0.813212 0.542045 0.779229 O\n0.686788 0.542045 0.279229 O\n0.087361 0.961880 0.248134 O\n0.412639 0.961880 0.748134 O\n0.912639 0.038120 0.751866 O\n0.587361 0.038120 0.251866 O\n0.156712 0.199636 0.635706 O\n0.343288 0.199636 0.135706 O\n0.843288 0.800364 0.364294 O\n0.656712 0.800364 0.864294 O\n0.506677 0.822638 0.480990 O\n0.993323 0.822638 0.980990 O\n0.493323 0.177362 0.519010 O\n0.006677 0.177362 0.019010 O\n",
"nsites": 142,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.4304998187993374,
"density_atomic": 0.08363656209950444,
"volume": 1697.822058145565,
"volume_molar": 7.2003686053419,
"formula_full": "Na24 Mn2 Cu4 H32 S16 O64",
"formula_reduced": "Na12MnCu2H16(SO4)8",
"formula_anonymous": "AB2C8D12E16F32",
"energy": -794.53822988,
"energy_per_atom": -5.595339647042254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -747.23422988,
"band_gap": 3.5092,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9906391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.565000Z",
"spacegroup": 14
},
{
"id": "mp-760822",
"created_at": "2022-09-04T14:47:07.714875Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n6.967511 0.000000 0.000000\n-3.395850 6.585376 0.000000\n-0.371563 -0.376429 7.971633\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.072768 0.822564 0.675609 Li\n0.428913 0.176756 0.825037 Li\n0.571087 0.823244 0.174963 Li\n0.927232 0.177436 0.324391 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.480571 0.767729 0.842135 P\n0.017505 0.231009 0.657588 P\n0.982495 0.768991 0.342412 P\n0.519429 0.232271 0.157865 P\n0.790498 0.659226 0.849187 H\n0.290830 0.662573 0.350617 H\n0.709170 0.337427 0.649383 H\n0.209502 0.340774 0.150813 H\n0.324765 0.657878 0.980723 O\n0.111657 0.118599 0.773085 O\n0.386767 0.880756 0.728017 O\n0.688755 0.926279 0.940158 O\n0.190344 0.928904 0.441721 O\n0.534034 0.619975 0.737523 O\n0.174852 0.340751 0.519822 O\n0.034748 0.620543 0.238717 O\n0.942904 0.721979 0.895150 O\n0.444241 0.727405 0.393749 O\n0.555759 0.272595 0.606251 O\n0.057096 0.278021 0.104850 O\n0.965252 0.379457 0.761283 O\n0.825148 0.659249 0.480178 O\n0.465966 0.380025 0.262477 O\n0.809656 0.071096 0.558279 O\n0.311245 0.073721 0.059842 O\n0.613233 0.119244 0.271983 O\n0.888343 0.881401 0.226915 O\n0.675235 0.342122 0.019277 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1291146473880147,
"density_atomic": 0.09842308302242085,
"volume": 365.76785541049526,
"volume_molar": 6.1186264187925845,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -262.26094634,
"energy_per_atom": -7.285026287222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.60894634,
"band_gap": 1.3668999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.815000Z",
"spacegroup": 2
},
{
"id": "mp-690844",
"created_at": "2022-09-04T14:47:11.607075Z",
"structure_string": "Fe2 H4 C8 N8 Cl12 O2\n1.0\n7.112461 0.000000 0.000000\n0.000000 9.618277 0.000000\n0.000000 0.000000 12.217315\nFe H C N Cl O\n2 4 8 8 12 2\ndirect\n0.001095 0.000000 0.000000 Fe\n0.001095 0.500000 0.500000 Fe\n0.532391 0.533583 0.058192 H\n0.532391 0.466417 0.941808 H\n0.532391 0.966417 0.558192 H\n0.532391 0.033583 0.441808 H\n0.491513 0.769327 0.825208 C\n0.491513 0.230673 0.174792 C\n0.491513 0.730673 0.325208 C\n0.491513 0.269327 0.674792 C\n0.052938 0.633300 0.169260 C\n0.052938 0.366700 0.830740 C\n0.052938 0.866700 0.669260 C\n0.052938 0.133300 0.330740 C\n0.910783 0.576827 0.145693 N\n0.910783 0.423173 0.854307 N\n0.910783 0.923173 0.645693 N\n0.910783 0.076827 0.354307 N\n0.500964 0.784086 0.920975 N\n0.500964 0.215914 0.079025 N\n0.500964 0.715914 0.420975 N\n0.500964 0.284086 0.579025 N\n0.996104 0.215002 0.089061 Cl\n0.996104 0.784998 0.910939 Cl\n0.996104 0.284998 0.589061 Cl\n0.996104 0.715002 0.410939 Cl\n0.234357 0.914638 0.121978 Cl\n0.234357 0.085362 0.878022 Cl\n0.234357 0.585362 0.621978 Cl\n0.234357 0.414638 0.378022 Cl\n0.766036 0.921087 0.119594 Cl\n0.766036 0.078913 0.880406 Cl\n0.766036 0.578913 0.619594 Cl\n0.766036 0.421087 0.380406 Cl\n0.614236 0.500000 0.000000 O\n0.614236 0.000000 0.500000 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.5522855513813243,
"density_atomic": 0.04307343935426829,
"volume": 835.7818771774638,
"volume_molar": 13.981100302832552,
"formula_full": "Fe2 H4 C8 N8 Cl12 O2",
"formula_reduced": "FeH2C4N4Cl6O",
"formula_anonymous": "ABC2D4E4F6",
"energy": -180.85706735,
"energy_per_atom": -5.023807426388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.71506735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0031492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.875000Z",
"spacegroup": 32
},
{
"id": "mp-851118",
"created_at": "2022-09-04T14:45:55.154524Z",
"structure_string": "K2 Na4 Li2 Zr4 Si24 O60\n1.0\n5.141790 -9.025529 0.000000\n5.141790 9.025529 0.000000\n0.000000 0.000000 14.662363\nK Na Li Zr Si O\n2 4 2 4 24 60\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.187516 0.840297 0.000000 Na\n0.159703 0.812484 0.500000 Na\n0.812484 0.159703 0.000000 Na\n0.840297 0.187516 0.500000 Na\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.168900 0.831100 0.250000 Zr\n0.168900 0.831100 0.750000 Zr\n0.831100 0.168900 0.250000 Zr\n0.831100 0.168900 0.750000 Zr\n0.844013 0.619644 0.391393 Si\n0.844013 0.619644 0.608607 Si\n0.854587 0.730329 0.107681 Si\n0.854587 0.730329 0.892319 Si\n0.271624 0.622209 0.109371 Si\n0.271624 0.622209 0.890629 Si\n0.377791 0.728376 0.390629 Si\n0.377791 0.728376 0.609371 Si\n0.269671 0.145413 0.392319 Si\n0.269671 0.145413 0.607681 Si\n0.619644 0.844013 0.108607 Si\n0.619644 0.844013 0.891393 Si\n0.380356 0.155987 0.108607 Si\n0.380356 0.155987 0.891393 Si\n0.730329 0.854587 0.607681 Si\n0.730329 0.854587 0.392319 Si\n0.622209 0.271624 0.390629 Si\n0.622209 0.271624 0.609371 Si\n0.728376 0.377791 0.890629 Si\n0.728376 0.377791 0.109371 Si\n0.145413 0.269671 0.107681 Si\n0.145413 0.269671 0.892319 Si\n0.155987 0.380356 0.391393 Si\n0.155987 0.380356 0.608607 Si\n0.782572 0.552343 0.130223 O\n0.782572 0.552343 0.869777 O\n0.759646 0.715540 0.377015 O\n0.759646 0.715540 0.622985 O\n0.887675 0.626587 0.500000 O\n0.912344 0.760871 0.000000 O\n0.997307 0.683770 0.336752 O\n0.997307 0.683770 0.663248 O\n0.175725 0.681494 0.160557 O\n0.175725 0.681494 0.839443 O\n0.285201 0.550710 0.362083 O\n0.285201 0.550710 0.637917 O\n0.993228 0.836094 0.172459 O\n0.993228 0.836094 0.827541 O\n0.257764 0.648075 0.000000 O\n0.351925 0.742236 0.500000 O\n0.163906 0.006772 0.327541 O\n0.163906 0.006772 0.672459 O\n0.449290 0.714799 0.137917 O\n0.449290 0.714799 0.862083 O\n0.318506 0.824275 0.660557 O\n0.318506 0.824275 0.339443 O\n0.316230 0.002693 0.163248 O\n0.316230 0.002693 0.836752 O\n0.239129 0.087656 0.500000 O\n0.552343 0.782572 0.369777 O\n0.552343 0.782572 0.630223 O\n0.373413 0.112325 0.000000 O\n0.284460 0.240354 0.122985 O\n0.284460 0.240354 0.877015 O\n0.715540 0.759646 0.122985 O\n0.715540 0.759646 0.877015 O\n0.626587 0.887675 0.000000 O\n0.447657 0.217428 0.369777 O\n0.447657 0.217428 0.630223 O\n0.760871 0.912344 0.500000 O\n0.683770 0.997307 0.163248 O\n0.683770 0.997307 0.836752 O\n0.681494 0.175725 0.339443 O\n0.681494 0.175725 0.660557 O\n0.550710 0.285201 0.137917 O\n0.550710 0.285201 0.862083 O\n0.836094 0.993228 0.327541 O\n0.836094 0.993228 0.672459 O\n0.648075 0.257764 0.500000 O\n0.742236 0.351925 0.000000 O\n0.006772 0.163906 0.172459 O\n0.006772 0.163906 0.827541 O\n0.714799 0.449290 0.362083 O\n0.714799 0.449290 0.637917 O\n0.824275 0.318506 0.160557 O\n0.824275 0.318506 0.839443 O\n0.002693 0.316230 0.336752 O\n0.002693 0.316230 0.663248 O\n0.087656 0.239129 0.000000 O\n0.112325 0.373413 0.500000 O\n0.240354 0.284460 0.377015 O\n0.240354 0.284460 0.622985 O\n0.217428 0.447657 0.130223 O\n0.217428 0.447657 0.869777 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"K",
"Na",
"Li",
"Zr",
"Si",
"O"
],
"chemical_system": "K-Li-Na-O-Si-Zr",
"density": 2.663617487042451,
"density_atomic": 0.07054240611672839,
"volume": 1360.8835491257025,
"volume_molar": 8.536908636253495,
"formula_full": "K2 Na4 Li2 Zr4 Si24 O60",
"formula_reduced": "KNa2LiZr2(Si2O5)6",
"formula_anonymous": "ABC2D2E12F30",
"energy": -782.2758959600001,
"energy_per_atom": -8.148707249583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -741.05589596,
"band_gap": 4.7587,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.237000Z",
"spacegroup": 66
},
{
"id": "mp-1221506",
"created_at": "2022-09-04T14:47:11.919814Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O26\n1.0\n5.574653 0.000000 0.000000\n-0.069753 7.246577 0.000000\n-1.384655 -0.677660 14.632926\nNa Ti Nb Si P O\n11 1 2 4 2 26\ndirect\n0.505696 0.760954 0.497103 Na\n0.496310 0.242413 0.500289 Na\n0.294787 0.009363 0.265290 Na\n0.705136 0.991338 0.736078 Na\n0.805174 0.492649 0.133596 Na\n0.194865 0.507115 0.866332 Na\n0.999952 0.499543 0.500046 Na\n0.752726 0.264118 0.921919 Na\n0.247210 0.735883 0.078175 Na\n0.817593 0.018057 0.100455 Na\n0.182483 0.982070 0.899572 Na\n0.026048 0.000882 0.491818 Ti\n0.698095 0.507016 0.716091 Nb\n0.301519 0.492406 0.284013 Nb\n0.802253 0.204801 0.316107 Si\n0.196181 0.795731 0.684515 Si\n0.817103 0.781165 0.303678 Si\n0.182626 0.218259 0.695135 Si\n0.686661 0.744243 0.933511 P\n0.313252 0.255668 0.066517 P\n0.744335 0.569822 0.870166 O\n0.255341 0.430168 0.129801 O\n0.587644 0.257357 0.056832 O\n0.412269 0.742640 0.943146 O\n0.566671 0.676551 0.258104 O\n0.432791 0.323340 0.741727 O\n0.950112 0.303667 0.744424 O\n0.050422 0.696535 0.254838 O\n0.541545 0.289644 0.281386 O\n0.457758 0.710698 0.718059 O\n0.981797 0.685449 0.727689 O\n0.017315 0.314354 0.272750 O\n0.829498 0.725630 0.028661 O\n0.170446 0.274269 0.971347 O\n0.764321 0.927336 0.891694 O\n0.235733 0.072666 0.108414 O\n0.741381 0.990680 0.579187 O\n0.265571 0.003414 0.423935 O\n0.796047 0.994412 0.264775 O\n0.204079 0.006166 0.735255 O\n0.678070 0.484450 0.593392 O\n0.321934 0.514943 0.406664 O\n0.841873 0.789741 0.414161 O\n0.164479 0.210525 0.584643 O\n0.837258 0.199110 0.426473 O\n0.153290 0.801876 0.574377 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Ti",
"Nb",
"Si",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P-Si-Ti",
"density": 3.0249542591760465,
"density_atomic": 0.07781725457285184,
"volume": 591.1285389403606,
"volume_molar": 7.738824497286941,
"formula_full": "Na11 Ti1 Nb2 Si4 P2 O26",
"formula_reduced": "Na11TiNb2Si4(PO13)2",
"formula_anonymous": "AB2C2D4E11F26",
"energy": -331.62767816,
"energy_per_atom": -7.209297351304349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.76567816,
"band_gap": 0.6257000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2007653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.299000Z",
"spacegroup": 1
},
{
"id": "mp-767297",
"created_at": "2022-09-04T14:47:12.712304Z",
"structure_string": "Mn2 H16 C4 S4 N4 O8\n1.0\n9.209567 0.000000 0.000000\n0.000000 7.656006 0.000000\n0.000000 3.295769 7.364451\nMn H C S N O\n2 16 4 4 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.878506 0.044592 0.171262 H\n0.621494 0.544592 0.171262 H\n0.557016 0.338837 0.250795 H\n0.961097 0.393439 0.298271 H\n0.803501 0.326536 0.373263 H\n0.942984 0.838837 0.250795 H\n0.538903 0.893439 0.298271 H\n0.696499 0.826536 0.373263 H\n0.303501 0.173464 0.626737 H\n0.461097 0.106561 0.701729 H\n0.057016 0.161163 0.749205 H\n0.196499 0.673464 0.626737 H\n0.038903 0.606561 0.701729 H\n0.442984 0.661163 0.749205 H\n0.378506 0.455408 0.828738 H\n0.121494 0.955408 0.828738 H\n0.284887 0.139259 0.224464 C\n0.215113 0.639259 0.224464 C\n0.784887 0.360741 0.775536 C\n0.715113 0.860741 0.775536 C\n0.429119 0.182241 0.095848 S\n0.070881 0.682241 0.095848 S\n0.929119 0.317759 0.904152 S\n0.570881 0.817759 0.904152 S\n0.181384 0.105453 0.318878 N\n0.318616 0.605453 0.318878 N\n0.681384 0.394547 0.681122 N\n0.818616 0.894547 0.681122 N\n0.617385 0.426457 0.284765 O\n0.906920 0.290372 0.393838 O\n0.882615 0.926457 0.284765 O\n0.593080 0.790372 0.393838 O\n0.406920 0.209628 0.606162 O\n0.117385 0.073543 0.715235 O\n0.093080 0.709628 0.606162 O\n0.382615 0.573543 0.715235 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-S",
"density": 1.5552365554152368,
"density_atomic": 0.07318157344812583,
"volume": 519.2563948756308,
"volume_molar": 8.229039738082083,
"formula_full": "Mn2 H16 C4 S4 N4 O8",
"formula_reduced": "MnH8C2S2(NO2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -233.04557006,
"energy_per_atom": -6.132778159473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.75757006,
"band_gap": 3.9825,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0041444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.532000Z",
"spacegroup": 14
},
{
"id": "mp-1235066",
"created_at": "2022-09-04T14:45:55.409655Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.268023 -0.219060 -0.194325\n-3.323697 5.318686 0.194307\n-0.482917 0.278810 15.040217\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.306865 0.693147 0.377649 Ba\n0.315636 0.684374 0.796246 Ba\n0.656875 0.343129 0.641683 Ba\n0.652619 0.347398 0.926417 Ba\n0.357249 0.642763 0.058173 Ba\n0.713122 0.286903 0.197919 Ba\n0.499584 0.500387 0.272318 Li\n0.003116 0.996897 0.814586 Nb\n0.008156 0.991807 0.185168 Nb\n0.005701 0.994312 0.004584 Ir\n0.640118 0.359879 0.409812 Cl\n0.304751 0.695257 0.582968 Cl\n0.175128 0.296374 0.911462 O\n0.334227 0.149952 0.763485 O\n0.156676 0.317717 0.250190 O\n0.850071 0.665787 0.763485 O\n0.852055 0.147957 0.745852 O\n0.820271 0.685583 0.096451 O\n0.159851 0.840077 0.251588 O\n0.314416 0.179727 0.096464 O\n0.852176 0.147822 0.077098 O\n0.703638 0.824883 0.911458 O\n0.682250 0.843297 0.250178 O\n0.156281 0.843739 0.927264 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 4.989690046870084,
"density_atomic": 0.04899791520394925,
"volume": 489.8167585315057,
"volume_molar": 12.290606110348575,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -172.78886033,
"energy_per_atom": -7.199535847083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.31686033,
"band_gap": 1.3188000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.421000Z",
"spacegroup": 8
},
{
"id": "mp-1196156",
"created_at": "2022-09-04T14:47:17.281071Z",
"structure_string": "Hg4 H32 C8 S8 N16 Cl16\n1.0\n15.116684 0.000000 0.000000\n0.000000 8.781881 0.000000\n0.000000 6.105413 10.289171\nHg H C S N Cl\n4 32 8 8 16 16\ndirect\n0.979970 0.285035 0.822814 Hg\n0.520030 0.285035 0.322814 Hg\n0.020030 0.714965 0.177186 Hg\n0.479970 0.714965 0.677186 Hg\n0.901048 0.753196 0.902574 H\n0.598952 0.753196 0.402574 H\n0.098952 0.246804 0.097426 H\n0.401048 0.246804 0.597426 H\n0.835048 0.899630 0.925706 H\n0.664952 0.899630 0.425706 H\n0.164952 0.100370 0.074294 H\n0.335048 0.100370 0.574294 H\n0.862461 0.448615 0.004866 H\n0.637539 0.448615 0.504866 H\n0.137539 0.551385 0.995134 H\n0.362461 0.551385 0.495134 H\n0.766741 0.376726 0.103715 H\n0.733259 0.376726 0.603715 H\n0.233259 0.623274 0.896285 H\n0.266741 0.623274 0.396285 H\n0.582179 0.275342 0.879364 H\n0.917821 0.275342 0.379364 H\n0.417821 0.724658 0.120636 H\n0.082179 0.724658 0.620636 H\n0.642976 0.207132 0.023939 H\n0.857024 0.207132 0.523939 H\n0.357024 0.792868 0.976061 H\n0.142976 0.792868 0.476061 H\n0.562424 0.076888 0.807723 H\n0.937576 0.076888 0.307723 H\n0.437576 0.923112 0.192277 H\n0.062424 0.923112 0.692277 H\n0.616877 0.871070 0.882182 H\n0.883123 0.871070 0.382182 H\n0.383123 0.128930 0.117818 H\n0.116877 0.128930 0.617818 H\n0.795384 0.639091 0.020988 C\n0.704616 0.639091 0.520988 C\n0.204616 0.360909 0.979012 C\n0.295384 0.360909 0.479012 C\n0.640907 0.033446 0.957812 C\n0.859093 0.033446 0.457812 C\n0.359093 0.966554 0.042188 C\n0.140907 0.966554 0.542188 C\n0.699902 0.655995 0.102001 S\n0.800098 0.655995 0.602001 S\n0.300098 0.344005 0.897999 S\n0.199902 0.344005 0.397999 S\n0.717261 0.897990 0.081902 S\n0.782739 0.897990 0.581902 S\n0.282739 0.102010 0.918098 S\n0.217261 0.102010 0.418098 S\n0.848328 0.773201 0.947796 N\n0.651672 0.773201 0.447796 N\n0.151672 0.226799 0.052204 N\n0.348328 0.226799 0.552204 N\n0.809109 0.477874 0.043086 N\n0.690891 0.477874 0.543086 N\n0.190891 0.522126 0.956914 N\n0.309109 0.522126 0.456914 N\n0.624555 0.186118 0.950019 N\n0.875445 0.186118 0.450019 N\n0.375445 0.813882 0.049981 N\n0.124555 0.813882 0.549981 N\n0.604877 0.989068 0.877711 N\n0.895123 0.989068 0.377711 N\n0.395123 0.010932 0.122289 N\n0.104877 0.010932 0.622289 N\n0.841068 0.208669 0.714116 Cl\n0.658932 0.208669 0.214116 Cl\n0.158932 0.791331 0.285884 Cl\n0.341068 0.791331 0.785884 Cl\n0.922535 0.137883 0.044165 Cl\n0.577465 0.137883 0.544165 Cl\n0.077465 0.862117 0.955835 Cl\n0.422535 0.862117 0.455835 Cl\n0.103333 0.348416 0.674599 Cl\n0.396667 0.348416 0.174599 Cl\n0.896667 0.651584 0.325401 Cl\n0.603333 0.651584 0.825401 Cl\n0.974926 0.630812 0.782680 Cl\n0.525074 0.630812 0.282680 Cl\n0.025074 0.369188 0.217320 Cl\n0.474926 0.369188 0.717320 Cl\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Hg",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N-S",
"density": 2.405343585748987,
"density_atomic": 0.061497125799057195,
"volume": 1365.9174946561127,
"volume_molar": 9.792556451625785,
"formula_full": "Hg4 H32 C8 S8 N16 Cl16",
"formula_reduced": "HgH8C2S2(NCl)4",
"formula_anonymous": "AB2C2D4E4F8",
"energy": -429.64075227,
"energy_per_atom": -5.114770860357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.0167522699999,
"band_gap": 3.1283000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.808000Z",
"spacegroup": 14
},
{
"id": "mp-1226113",
"created_at": "2022-09-04T14:47:20.958454Z",
"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Cu",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-Pd",
"density": 1.9504961888651595,
"density_atomic": 0.09784874359929609,
"volume": 398.57435635259975,
"volume_molar": 6.1545407109788615,
"formula_full": "Cu1 H18 Pd1 C4 N4 O11",
"formula_reduced": "CuH18PdC4N4O11",
"formula_anonymous": "ABC4D4E11F18",
"energy": -234.34177614,
"energy_per_atom": -6.008763490769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.34077614,
"band_gap": 1.1055,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.573000Z",
"spacegroup": 5
}
]
}