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=nsites&page=12122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12120",
"results": [
{
"id": "mp-1210004",
"created_at": "2022-09-04T14:42:53.607401Z",
"structure_string": "Rb32 Zn8 Mo24 O96\n1.0\n-11.141632 0.000000 0.000000\n0.000000 0.000000 -12.793044\n0.000000 -22.740374 0.000000\nRb Zn Mo O\n32 8 24 96\ndirect\n0.918561 0.627106 0.971802 Rb\n0.081439 0.372894 0.028198 Rb\n0.581439 0.127106 0.028198 Rb\n0.081439 0.872894 0.471802 Rb\n0.418561 0.872894 0.971802 Rb\n0.918561 0.127106 0.528198 Rb\n0.418561 0.372894 0.528198 Rb\n0.581439 0.627106 0.471802 Rb\n0.570026 0.605455 0.660439 Rb\n0.429974 0.394545 0.339561 Rb\n0.929974 0.105455 0.339561 Rb\n0.429974 0.894545 0.160439 Rb\n0.070027 0.894545 0.660439 Rb\n0.570026 0.105455 0.839561 Rb\n0.070027 0.394545 0.839561 Rb\n0.929974 0.605455 0.160439 Rb\n0.598856 0.624381 0.842747 Rb\n0.401144 0.375619 0.157253 Rb\n0.901144 0.124381 0.157253 Rb\n0.401144 0.875619 0.342747 Rb\n0.098856 0.875619 0.842747 Rb\n0.598856 0.124381 0.657253 Rb\n0.098856 0.375619 0.657253 Rb\n0.901144 0.624381 0.342747 Rb\n0.915576 0.624275 0.531389 Rb\n0.084424 0.375725 0.468611 Rb\n0.584424 0.124275 0.468611 Rb\n0.084424 0.875725 0.031389 Rb\n0.415576 0.875725 0.531389 Rb\n0.915576 0.124275 0.968611 Rb\n0.415576 0.375725 0.968611 Rb\n0.584424 0.624275 0.031389 Rb\n0.717061 0.820228 0.745846 Zn\n0.282939 0.179772 0.254154 Zn\n0.782939 0.320228 0.254154 Zn\n0.282939 0.679772 0.245846 Zn\n0.217061 0.679772 0.745846 Zn\n0.717061 0.320228 0.754154 Zn\n0.217061 0.179772 0.754154 Zn\n0.782939 0.820228 0.245846 Zn\n0.922270 0.625741 0.765913 Mo\n0.077730 0.374259 0.234087 Mo\n0.577730 0.125741 0.234087 Mo\n0.077730 0.874259 0.265913 Mo\n0.422270 0.874259 0.765913 Mo\n0.922270 0.125741 0.734087 Mo\n0.422270 0.374259 0.734087 Mo\n0.577730 0.625741 0.265913 Mo\n0.747192 0.876587 0.594556 Mo\n0.252808 0.123413 0.405444 Mo\n0.752808 0.376587 0.405444 Mo\n0.252808 0.623413 0.094556 Mo\n0.247192 0.623413 0.594556 Mo\n0.747192 0.376587 0.905444 Mo\n0.247192 0.123413 0.905444 Mo\n0.752808 0.876587 0.094556 Mo\n0.754035 0.872879 0.906698 Mo\n0.245965 0.127121 0.093302 Mo\n0.745965 0.372879 0.093302 Mo\n0.245965 0.627121 0.406698 Mo\n0.254035 0.627121 0.906698 Mo\n0.754035 0.372879 0.593302 Mo\n0.254035 0.127121 0.593302 Mo\n0.745965 0.872879 0.406698 Mo\n0.668111 0.759418 0.577088 O\n0.331889 0.240582 0.422912 O\n0.831889 0.259418 0.422912 O\n0.331889 0.740582 0.077088 O\n0.168111 0.740582 0.577088 O\n0.668111 0.259418 0.922912 O\n0.168111 0.240582 0.922912 O\n0.831889 0.759418 0.077088 O\n0.896771 0.868238 0.566776 O\n0.103229 0.131762 0.433224 O\n0.603229 0.368238 0.433224 O\n0.103229 0.631762 0.066776 O\n0.396771 0.631762 0.566776 O\n0.896771 0.368238 0.933224 O\n0.396771 0.131762 0.933224 O\n0.603229 0.868238 0.066776 O\n0.917385 0.616566 0.843545 O\n0.082615 0.383434 0.156455 O\n0.582615 0.116566 0.156455 O\n0.082615 0.883434 0.343545 O\n0.417384 0.883434 0.843545 O\n0.917385 0.116566 0.656455 O\n0.417384 0.383434 0.656455 O\n0.582615 0.616566 0.343545 O\n0.776453 0.671232 0.737947 O\n0.223547 0.328768 0.262053 O\n0.723547 0.171232 0.262053 O\n0.223547 0.828768 0.237947 O\n0.276453 0.828768 0.737947 O\n0.776453 0.171232 0.762053 O\n0.276453 0.328768 0.762053 O\n0.723547 0.671232 0.237947 O\n0.684513 0.759175 0.937626 O\n0.315487 0.240825 0.062374 O\n0.815487 0.259175 0.062374 O\n0.315487 0.740825 0.437626 O\n0.184513 0.740825 0.937626 O\n0.684513 0.259175 0.562374 O\n0.184513 0.240825 0.562374 O\n0.815487 0.759175 0.437626 O\n0.752197 0.897416 0.675007 O\n0.247803 0.102584 0.324993 O\n0.747803 0.397416 0.324993 O\n0.247803 0.602584 0.175007 O\n0.252197 0.602584 0.675007 O\n0.752197 0.397416 0.824993 O\n0.252197 0.102584 0.824993 O\n0.747803 0.897416 0.175007 O\n0.670024 0.985004 0.562042 O\n0.329976 0.014996 0.437958 O\n0.829976 0.485004 0.437958 O\n0.329976 0.514996 0.062042 O\n0.170024 0.514996 0.562042 O\n0.670024 0.485004 0.937958 O\n0.170024 0.014996 0.937958 O\n0.829976 0.985004 0.062042 O\n0.907667 0.877147 0.929621 O\n0.092333 0.122853 0.070379 O\n0.592333 0.377147 0.070379 O\n0.092333 0.622853 0.429621 O\n0.407667 0.622853 0.929621 O\n0.907667 0.377147 0.570379 O\n0.407667 0.122853 0.570379 O\n0.592333 0.877147 0.429621 O\n0.680394 0.987459 0.933123 O\n0.319606 0.012541 0.066877 O\n0.819606 0.487459 0.066877 O\n0.319606 0.512541 0.433123 O\n0.180394 0.512541 0.933123 O\n0.680394 0.487459 0.566877 O\n0.180394 0.012541 0.566877 O\n0.819606 0.987459 0.433123 O\n0.742713 0.868641 0.826022 O\n0.257287 0.131359 0.173978 O\n0.757287 0.368641 0.173978 O\n0.257287 0.631359 0.326022 O\n0.242713 0.631359 0.826022 O\n0.742713 0.368641 0.673978 O\n0.242713 0.131359 0.673978 O\n0.757287 0.868641 0.326022 O\n0.961481 0.501642 0.737197 O\n0.038519 0.498358 0.262803 O\n0.538519 0.001642 0.262803 O\n0.038519 0.998358 0.237197 O\n0.461481 0.998358 0.737197 O\n0.961481 0.001642 0.762803 O\n0.461481 0.498358 0.762803 O\n0.538519 0.501642 0.237197 O\n0.540221 0.781419 0.745327 O\n0.459779 0.218581 0.254673 O\n0.959779 0.281419 0.254673 O\n0.459779 0.718581 0.245327 O\n0.040221 0.718581 0.745327 O\n0.540221 0.281419 0.754673 O\n0.040221 0.218581 0.754673 O\n0.959779 0.781419 0.245327 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Zn",
"density": 3.635699078873403,
"density_atomic": 0.04936278749025032,
"volume": 3241.308040628818,
"volume_molar": 12.19975829199159,
"formula_full": "Rb32 Zn8 Mo24 O96",
"formula_reduced": "Rb4Zn(MoO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -1118.79999175,
"energy_per_atom": -6.9924999484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -975.99999175,
"band_gap": 4.0763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.863000Z",
"spacegroup": 61
},
{
"id": "mp-680413",
"created_at": "2022-09-04T14:42:29.453337Z",
"structure_string": "Rb48 As112\n1.0\n13.537755 0.000000 0.000000\n0.000000 16.284250 0.000000\n0.000000 0.000000 26.594336\nRb As\n48 112\ndirect\n0.872042 0.752857 0.082897 Rb\n0.623232 0.393971 0.629462 Rb\n0.770393 0.164292 0.718549 Rb\n0.383258 0.587457 0.575628 Rb\n0.623232 0.893971 0.870538 Rb\n0.123232 0.106029 0.629462 Rb\n0.876768 0.393971 0.129462 Rb\n0.627958 0.252857 0.917103 Rb\n0.049893 0.644699 0.441320 Rb\n0.372042 0.747143 0.082897 Rb\n0.950107 0.855301 0.941320 Rb\n0.123232 0.606029 0.870538 Rb\n0.616742 0.412543 0.424372 Rb\n0.965073 0.456642 0.324158 Rb\n0.229607 0.835708 0.281451 Rb\n0.965073 0.956642 0.175842 Rb\n0.229607 0.335708 0.218549 Rb\n0.376768 0.106029 0.129462 Rb\n0.376768 0.606029 0.370538 Rb\n0.383258 0.087457 0.924372 Rb\n0.372042 0.247143 0.417103 Rb\n0.549893 0.855301 0.441320 Rb\n0.883258 0.412543 0.924372 Rb\n0.770393 0.664292 0.781451 Rb\n0.883258 0.912543 0.575628 Rb\n0.616742 0.912543 0.075628 Rb\n0.270393 0.835708 0.781451 Rb\n0.450107 0.144699 0.558680 Rb\n0.034927 0.043358 0.824158 Rb\n0.627958 0.752857 0.582897 Rb\n0.872042 0.252857 0.417103 Rb\n0.729607 0.164292 0.218549 Rb\n0.534927 0.456642 0.824158 Rb\n0.534927 0.956642 0.675842 Rb\n0.270393 0.335708 0.718549 Rb\n0.127958 0.247143 0.917103 Rb\n0.950107 0.355301 0.558680 Rb\n0.034927 0.543358 0.675842 Rb\n0.450107 0.644699 0.941320 Rb\n0.127958 0.747143 0.582897 Rb\n0.465073 0.043358 0.324158 Rb\n0.049893 0.144699 0.058680 Rb\n0.876768 0.893971 0.370538 Rb\n0.549893 0.355301 0.058680 Rb\n0.116742 0.087457 0.424372 Rb\n0.729607 0.664292 0.281451 Rb\n0.116742 0.587457 0.075628 Rb\n0.465073 0.543358 0.175842 Rb\n0.785520 0.225358 0.042656 As\n0.050804 0.882588 0.700087 As\n0.127858 0.364400 0.044931 As\n0.282865 0.907501 0.406091 As\n0.627858 0.135600 0.044931 As\n0.872142 0.135600 0.544931 As\n0.630586 0.369739 0.185596 As\n0.782865 0.092499 0.093909 As\n0.214480 0.274642 0.542656 As\n0.704892 0.935011 0.240312 As\n0.363197 0.506409 0.042383 As\n0.217135 0.407501 0.593909 As\n0.865530 0.692141 0.534781 As\n0.137876 0.445386 0.970134 As\n0.228188 0.684351 0.186249 As\n0.295108 0.064989 0.759688 As\n0.934737 0.259628 0.812781 As\n0.999618 0.293600 0.724343 As\n0.565263 0.759628 0.187219 As\n0.816823 0.547252 0.541447 As\n0.728188 0.315649 0.313751 As\n0.634470 0.192141 0.465219 As\n0.499618 0.206400 0.724343 As\n0.130586 0.130261 0.185596 As\n0.449196 0.382588 0.299913 As\n0.714480 0.225358 0.542656 As\n0.183177 0.952748 0.041447 As\n0.204892 0.564989 0.240312 As\n0.999618 0.793600 0.775657 As\n0.795108 0.935011 0.740312 As\n0.127858 0.864400 0.455069 As\n0.782865 0.592499 0.406091 As\n0.714480 0.725358 0.957344 As\n0.636803 0.493591 0.957617 As\n0.949196 0.117412 0.299913 As\n0.863197 0.493591 0.457617 As\n0.499618 0.706400 0.775657 As\n0.934737 0.759628 0.687219 As\n0.434737 0.240372 0.812781 As\n0.869414 0.369739 0.685596 As\n0.271812 0.184351 0.813751 As\n0.862124 0.554614 0.029866 As\n0.065263 0.740372 0.187219 As\n0.000382 0.206400 0.224343 As\n0.863197 0.993591 0.042383 As\n0.683177 0.547252 0.041447 As\n0.500382 0.293600 0.224343 As\n0.217135 0.907501 0.906091 As\n0.228188 0.184351 0.313751 As\n0.785520 0.725358 0.457344 As\n0.565263 0.259628 0.312781 As\n0.634470 0.692141 0.034781 As\n0.369414 0.130261 0.685596 As\n0.057548 0.002451 0.298024 As\n0.363197 0.006409 0.457617 As\n0.050804 0.382588 0.799913 As\n0.683177 0.047252 0.458553 As\n0.057548 0.502451 0.201976 As\n0.771812 0.815649 0.686249 As\n0.442452 0.502451 0.701976 As\n0.183177 0.452748 0.458553 As\n0.214480 0.774642 0.957344 As\n0.372142 0.364400 0.544931 As\n0.000382 0.706400 0.275657 As\n0.362124 0.445386 0.470134 As\n0.550804 0.117412 0.799913 As\n0.717135 0.092499 0.593909 As\n0.271812 0.684351 0.686249 As\n0.637876 0.054614 0.970134 As\n0.630586 0.869739 0.314404 As\n0.942452 0.997549 0.701976 As\n0.285520 0.774642 0.457344 As\n0.365530 0.307859 0.965219 As\n0.136803 0.006409 0.957617 As\n0.065263 0.240372 0.312781 As\n0.365530 0.807859 0.534781 As\n0.295108 0.564989 0.740312 As\n0.704892 0.435011 0.259688 As\n0.862124 0.054614 0.470134 As\n0.204892 0.064989 0.259688 As\n0.134470 0.307859 0.465219 As\n0.637876 0.554614 0.529866 As\n0.136803 0.506409 0.542383 As\n0.500382 0.793600 0.275657 As\n0.557548 0.997549 0.201976 As\n0.865530 0.192141 0.965219 As\n0.869414 0.869739 0.814404 As\n0.717135 0.592499 0.906091 As\n0.442452 0.002451 0.798024 As\n0.636803 0.993591 0.542383 As\n0.949196 0.617412 0.200087 As\n0.627858 0.635600 0.455069 As\n0.550804 0.617412 0.700087 As\n0.771812 0.315649 0.813751 As\n0.316823 0.452748 0.958553 As\n0.137876 0.945386 0.529866 As\n0.449196 0.882588 0.200087 As\n0.795108 0.435011 0.759688 As\n0.942452 0.497549 0.798024 As\n0.134470 0.807859 0.034781 As\n0.130586 0.630261 0.314404 As\n0.316823 0.952748 0.541447 As\n0.372142 0.864400 0.955069 As\n0.728188 0.815649 0.186249 As\n0.434737 0.740372 0.687219 As\n0.282865 0.407501 0.093909 As\n0.816823 0.047252 0.958553 As\n0.557548 0.497549 0.298024 As\n0.872142 0.635600 0.955069 As\n0.362124 0.945386 0.029866 As\n0.285520 0.274642 0.042656 As\n0.369414 0.630261 0.814404 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.538634361845165,
"density_atomic": 0.027290809623928314,
"volume": 5862.779529256382,
"volume_molar": 22.066552231267796,
"formula_full": "Rb48 As112",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -627.19899205,
"energy_per_atom": -3.9199937003125003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.19899205,
"band_gap": 1.4234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.863000Z",
"spacegroup": 61
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 P\n0.684787 0.309036 0.437561 P\n0.934194 0.562476 0.810980 P\n0.816168 0.190622 0.062541 P\n0.940425 0.066100 0.687626 P\n0.011945 0.902294 0.104055 O\n0.047944 0.847719 0.938773 O\n0.060830 0.856816 0.553236 O\n0.104950 0.987586 0.400349 O\n0.102600 0.813432 0.692766 O\n0.102795 0.803298 0.309062 O\n0.010479 0.399647 0.397197 O\n0.089896 0.590263 0.795165 O\n0.150893 0.761976 0.147145 O\n0.054373 0.357759 0.556331 O\n0.158734 0.651051 0.953784 O\n0.060571 0.352728 0.944504 O\n0.106742 0.489385 0.101771 O\n0.237112 0.853048 0.850022 O\n0.134832 0.543417 0.253747 O\n0.211928 0.621068 0.497000 O\n0.102507 0.311589 0.804836 O\n0.101090 0.301177 0.192669 O\n0.286312 0.879010 0.003260 O\n0.262439 0.647909 0.650140 O\n0.365385 0.956639 0.246112 O\n0.339862 0.849058 0.545991 O\n0.096892 0.092103 0.704764 O\n0.152445 0.260442 0.355777 O\n0.409934 0.910616 0.704648 O\n0.349011 0.737901 0.352670 O\n0.168135 0.163864 0.546846 O\n0.238762 0.362921 0.648893 O\n0.136519 0.046711 0.247935 O\n0.398123 0.691057 0.806656 O\n0.397415 0.696269 0.190952 O\n0.203267 0.111585 0.004040 O\n0.297472 0.392535 0.495743 O\n0.509868 0.903668 0.897631 O\n0.261177 0.141737 0.851930 O\n0.363506 0.452380 0.252109 O\n0.436855 0.647609 0.946348 O\n0.337177 0.340663 0.954628 O\n0.395177 0.511408 0.100145 O\n0.451043 0.652605 0.560960 O\n0.403096 0.408837 0.795081 O\n0.553417 0.855442 0.057320 O\n0.348895 0.236623 0.143872 O\n0.608906 0.987006 0.601789 O\n0.560160 0.852414 0.443716 O\n0.489198 0.598443 0.395667 O\n0.396970 0.188318 0.695118 O\n0.399075 0.198617 0.307430 O\n0.607263 0.801699 0.693897 O\n0.604104 0.810829 0.304507 O\n0.510813 0.400587 0.603505 O\n0.440198 0.146528 0.555673 O\n0.393213 0.010367 0.398126 O\n0.651094 0.763159 0.856430 O\n0.446277 0.144000 0.943326 O\n0.592804 0.586328 0.205094 O\n0.549563 0.347834 0.439587 O\n0.601907 0.486688 0.898865 O\n0.661807 0.658309 0.045170 O\n0.562187 0.352052 0.053192 O\n0.631216 0.540449 0.746295 O\n0.737429 0.856104 0.148999 O\n0.488940 0.095709 0.102054 O\n0.702538 0.608118 0.503211 O\n0.796623 0.887833 0.997020 O\n0.600502 0.299237 0.810129 O\n0.601184 0.308002 0.192859 O\n0.868986 0.960533 0.753698 O\n0.762583 0.639340 0.350214 O\n0.832732 0.837236 0.453223 O\n0.651028 0.261140 0.646888 O\n0.593985 0.087625 0.294781 O\n0.847702 0.740067 0.643842 O\n0.907283 0.912824 0.294914 O\n0.660550 0.151293 0.453897 O\n0.637473 0.043641 0.754127 O\n0.737898 0.353081 0.350226 O\n0.892689 0.698598 0.806031 O\n0.713184 0.120755 0.996438 O\n0.896506 0.689186 0.195590 O\n0.788628 0.379192 0.503334 O\n0.862360 0.456378 0.746001 O\n0.762460 0.146019 0.149647 O\n0.891030 0.513159 0.898333 O\n0.939034 0.648341 0.056144 O\n0.840815 0.348597 0.046373 O\n0.945879 0.642729 0.443095 O\n0.849076 0.239008 0.853287 O\n0.906185 0.411566 0.205490 O\n0.990725 0.601002 0.603154 O\n0.899268 0.201214 0.689841 O\n0.898115 0.187631 0.307723 O\n0.897931 0.014217 0.600602 O\n0.940251 0.143344 0.447041 O\n0.951413 0.151804 0.060729 O\n0.987972 0.098670 0.896763 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.290695906299747,
"density_atomic": 0.09675852432742559,
"volume": 1653.6010766200682,
"volume_molar": 6.223886527683497,
"formula_full": "Li24 Mn4 V12 P24 O96",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -1217.9270722,
"energy_per_atom": -7.612044201250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.9030722,
"band_gap": 0.4703000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 1
},
{
"id": "mp-1196579",
"created_at": "2022-09-04T14:43:19.739640Z",
"structure_string": "Cs16 Cu8 Si40 O96\n1.0\n0.000000 -13.812456 0.000000\n-13.830897 0.000000 0.000000\n0.000000 0.000000 -13.872855\nCs Cu Si O\n16 8 40 96\ndirect\n0.870139 0.373339 0.647460 Cs\n0.629861 0.873339 0.352540 Cs\n0.370139 0.626661 0.852540 Cs\n0.129861 0.126661 0.147460 Cs\n0.129861 0.626661 0.352540 Cs\n0.370139 0.126661 0.647460 Cs\n0.629861 0.373339 0.147460 Cs\n0.870139 0.873339 0.852540 Cs\n0.613545 0.121841 0.885178 Cs\n0.886455 0.621841 0.114822 Cs\n0.113545 0.878159 0.614822 Cs\n0.386455 0.378159 0.385178 Cs\n0.386455 0.878159 0.114822 Cs\n0.113545 0.378159 0.885178 Cs\n0.886455 0.121841 0.385178 Cs\n0.613545 0.621841 0.614822 Cs\n0.160531 0.120476 0.431701 Cu\n0.339469 0.620476 0.568299 Cu\n0.660531 0.879524 0.068299 Cu\n0.839469 0.379524 0.931701 Cu\n0.839469 0.879524 0.568299 Cu\n0.660531 0.379524 0.431701 Cu\n0.339469 0.120476 0.931701 Cu\n0.160531 0.620476 0.068299 Cu\n0.324513 0.368481 0.094591 Si\n0.175487 0.868481 0.905409 Si\n0.824513 0.631519 0.405409 Si\n0.675487 0.131519 0.594591 Si\n0.675487 0.631519 0.905409 Si\n0.824513 0.131519 0.094591 Si\n0.175487 0.368481 0.594591 Si\n0.324513 0.868481 0.405409 Si\n0.878306 0.917222 0.135856 Si\n0.621694 0.417222 0.864144 Si\n0.378306 0.082778 0.364144 Si\n0.121694 0.582778 0.635856 Si\n0.121694 0.082778 0.864144 Si\n0.378306 0.582778 0.135856 Si\n0.621694 0.917222 0.635856 Si\n0.878306 0.417222 0.364144 Si\n0.409994 0.839694 0.611135 Si\n0.090006 0.339694 0.388865 Si\n0.909994 0.160306 0.888865 Si\n0.590006 0.660306 0.111135 Si\n0.590006 0.160306 0.388865 Si\n0.909994 0.660306 0.611135 Si\n0.090006 0.839694 0.111135 Si\n0.409994 0.339694 0.888865 Si\n0.620622 0.591666 0.321746 Si\n0.879378 0.091666 0.678254 Si\n0.120622 0.408334 0.178254 Si\n0.379378 0.908334 0.821746 Si\n0.379378 0.408334 0.678254 Si\n0.120622 0.908334 0.321746 Si\n0.879378 0.591666 0.821746 Si\n0.620622 0.091666 0.178254 Si\n0.091567 0.662935 0.850875 Si\n0.408433 0.162935 0.149125 Si\n0.591567 0.337065 0.649125 Si\n0.908433 0.837065 0.350875 Si\n0.908433 0.337065 0.149125 Si\n0.591567 0.837065 0.850875 Si\n0.408433 0.662935 0.350875 Si\n0.091567 0.162935 0.649125 Si\n0.632126 0.035897 0.648160 O\n0.867874 0.535897 0.351840 O\n0.132126 0.964103 0.851840 O\n0.367874 0.464103 0.148160 O\n0.367874 0.964103 0.351840 O\n0.132126 0.464103 0.648160 O\n0.867874 0.035897 0.148160 O\n0.632126 0.535897 0.851840 O\n0.511734 0.399775 0.906261 O\n0.988266 0.899775 0.093739 O\n0.011734 0.600225 0.593739 O\n0.488266 0.100225 0.406261 O\n0.488266 0.600225 0.093739 O\n0.011734 0.100225 0.906261 O\n0.988266 0.399775 0.406261 O\n0.511734 0.899775 0.593739 O\n0.837419 0.126780 0.978151 O\n0.662581 0.626780 0.021849 O\n0.337419 0.873220 0.521849 O\n0.162581 0.373220 0.478151 O\n0.162581 0.873220 0.021849 O\n0.337419 0.373220 0.978151 O\n0.662581 0.126780 0.478151 O\n0.837419 0.626780 0.521849 O\n0.575187 0.774440 0.118935 O\n0.924813 0.274440 0.881065 O\n0.075187 0.225560 0.381065 O\n0.424813 0.725560 0.618935 O\n0.424813 0.225560 0.881065 O\n0.075187 0.725560 0.118935 O\n0.924813 0.774440 0.618935 O\n0.575187 0.274440 0.381065 O\n0.290954 0.856218 0.883961 O\n0.209046 0.356218 0.116039 O\n0.790954 0.143782 0.616039 O\n0.709046 0.643782 0.383961 O\n0.709046 0.143782 0.116039 O\n0.790954 0.643782 0.883961 O\n0.209046 0.856218 0.383961 O\n0.290954 0.356218 0.616039 O\n0.369928 0.127572 0.255133 O\n0.130072 0.627572 0.744867 O\n0.869928 0.872428 0.244867 O\n0.630072 0.372428 0.755133 O\n0.630072 0.872428 0.744867 O\n0.869928 0.372428 0.255133 O\n0.130072 0.127572 0.755133 O\n0.369928 0.627572 0.244867 O\n0.107100 0.520801 0.158301 O\n0.392900 0.020801 0.841699 O\n0.607100 0.479199 0.341699 O\n0.892900 0.979199 0.658301 O\n0.892900 0.479199 0.841699 O\n0.607100 0.979199 0.158301 O\n0.392900 0.520801 0.658301 O\n0.107100 0.020801 0.341699 O\n0.027511 0.840580 0.353733 O\n0.472489 0.340580 0.646267 O\n0.527511 0.159420 0.146267 O\n0.972489 0.659420 0.853733 O\n0.972489 0.159420 0.646267 O\n0.527511 0.659420 0.353733 O\n0.472489 0.840580 0.853733 O\n0.027511 0.340580 0.146267 O\n0.356366 0.599412 0.431566 O\n0.143634 0.099412 0.568434 O\n0.856366 0.400588 0.068434 O\n0.643634 0.900588 0.931566 O\n0.643634 0.400588 0.568434 O\n0.856366 0.900588 0.431566 O\n0.143634 0.599412 0.931566 O\n0.356366 0.099412 0.068434 O\n0.116242 0.279459 0.643317 O\n0.383758 0.779459 0.356683 O\n0.616242 0.720541 0.856683 O\n0.883758 0.220541 0.143317 O\n0.883758 0.720541 0.356683 O\n0.616242 0.220541 0.643317 O\n0.383758 0.279459 0.143317 O\n0.116242 0.779459 0.856683 O\n0.800007 0.370286 0.434554 O\n0.699993 0.870286 0.565446 O\n0.300007 0.629714 0.065446 O\n0.199993 0.129714 0.934554 O\n0.199993 0.629714 0.565446 O\n0.300007 0.129714 0.434554 O\n0.699993 0.370286 0.934554 O\n0.800007 0.870286 0.065446 O\n0.856456 0.611562 0.706290 O\n0.643544 0.111562 0.293710 O\n0.356456 0.388438 0.793710 O\n0.143544 0.888438 0.206290 O\n0.143544 0.388438 0.293710 O\n0.356456 0.888438 0.706290 O\n0.643544 0.611562 0.206290 O\n0.856456 0.111562 0.793710 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Si",
"O"
],
"chemical_system": "Cs-Cu-O-Si",
"density": 3.3171398808657697,
"density_atomic": 0.06037162711371918,
"volume": 2650.251577593156,
"volume_molar": 9.975117531048781,
"formula_full": "Cs16 Cu8 Si40 O96",
"formula_reduced": "Cs2CuSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1198.06373425,
"energy_per_atom": -7.487898339062499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1132.11173425,
"band_gap": 0.1801000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.334000Z",
"spacegroup": 61
},
{
"id": "mp-728527",
"created_at": "2022-09-04T14:43:18.754163Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.058399 0.000000 0.000000\n0.000000 10.598161 0.000000\n0.000000 10.300686 10.778431\nMo H O\n16 64 80\ndirect\n0.751300 0.026916 0.355725 Mo\n0.748700 0.026916 0.855725 Mo\n0.248700 0.973084 0.644275 Mo\n0.251300 0.973084 0.144275 Mo\n0.746359 0.466275 0.882589 Mo\n0.753641 0.466275 0.382589 Mo\n0.253641 0.533725 0.117411 Mo\n0.246359 0.533725 0.617411 Mo\n0.755587 0.970497 0.138971 Mo\n0.744413 0.970497 0.638971 Mo\n0.244413 0.029503 0.861029 Mo\n0.255587 0.029503 0.361029 Mo\n0.748941 0.533867 0.604384 Mo\n0.751059 0.533867 0.104384 Mo\n0.251059 0.466133 0.395616 Mo\n0.248941 0.466133 0.895616 Mo\n0.563318 0.921034 0.464729 H\n0.936682 0.921034 0.964729 H\n0.436682 0.078966 0.535271 H\n0.063318 0.078966 0.035271 H\n0.559315 0.125159 0.373744 H\n0.940685 0.125159 0.873744 H\n0.440685 0.874841 0.626256 H\n0.059315 0.874841 0.126256 H\n0.557778 0.404136 0.978658 H\n0.942222 0.404136 0.478658 H\n0.442222 0.595864 0.021342 H\n0.057778 0.595864 0.521342 H\n0.564415 0.610293 0.881645 H\n0.935585 0.610293 0.381645 H\n0.435585 0.389707 0.118355 H\n0.064415 0.389707 0.618355 H\n0.564137 0.893195 0.223931 H\n0.935863 0.893195 0.723931 H\n0.435863 0.106805 0.776069 H\n0.064137 0.106805 0.276069 H\n0.936528 0.873515 0.628695 H\n0.563472 0.873515 0.128695 H\n0.063472 0.126485 0.371305 H\n0.436528 0.126485 0.871305 H\n0.564428 0.396891 0.718683 H\n0.935572 0.396891 0.218683 H\n0.435572 0.603109 0.281317 H\n0.064428 0.603109 0.781317 H\n0.934123 0.378153 0.122917 H\n0.565877 0.378153 0.622917 H\n0.065877 0.621847 0.877083 H\n0.434123 0.621847 0.377083 H\n0.545828 0.699555 0.442395 H\n0.954172 0.699555 0.942395 H\n0.454172 0.300445 0.557605 H\n0.045828 0.300445 0.057605 H\n0.961253 0.164977 0.124152 H\n0.538747 0.164977 0.624152 H\n0.038747 0.835023 0.875848 H\n0.461253 0.835023 0.375848 H\n0.546047 0.167972 0.190526 H\n0.953953 0.167972 0.690526 H\n0.453953 0.832028 0.809474 H\n0.046047 0.832028 0.309474 H\n0.957640 0.838419 0.371186 H\n0.542360 0.838419 0.871186 H\n0.042360 0.161581 0.628814 H\n0.457640 0.161581 0.128814 H\n0.551830 0.200157 0.936206 H\n0.948170 0.200157 0.436206 H\n0.448170 0.799843 0.063794 H\n0.051830 0.799843 0.563794 H\n0.963646 0.672841 0.623042 H\n0.536354 0.672841 0.123042 H\n0.036354 0.327159 0.376958 H\n0.463646 0.327159 0.876958 H\n0.561592 0.679956 0.675106 H\n0.938408 0.679956 0.175106 H\n0.438408 0.320044 0.324894 H\n0.061592 0.320044 0.824894 H\n0.965174 0.331685 0.873141 H\n0.534826 0.331685 0.373141 H\n0.034826 0.668315 0.126859 H\n0.465174 0.668315 0.626859 H\n0.871927 0.985552 0.359686 O\n0.628073 0.985552 0.859686 O\n0.128073 0.014448 0.640314 O\n0.371927 0.014448 0.140314 O\n0.868535 0.453704 0.870983 O\n0.631465 0.453704 0.370983 O\n0.131465 0.546296 0.129017 O\n0.368535 0.546296 0.629017 O\n0.873091 0.035574 0.124304 O\n0.626909 0.035574 0.624304 O\n0.126909 0.964426 0.875696 O\n0.373091 0.964426 0.375696 O\n0.869659 0.561747 0.612234 O\n0.630341 0.561747 0.112234 O\n0.130341 0.438253 0.387766 O\n0.369659 0.438253 0.887766 O\n0.711936 0.035709 0.231978 O\n0.788064 0.035709 0.731978 O\n0.288064 0.964291 0.768022 O\n0.211936 0.964291 0.268022 O\n0.711109 0.757876 0.478601 O\n0.788891 0.757876 0.978601 O\n0.288891 0.242124 0.521399 O\n0.211109 0.242124 0.021399 O\n0.760822 0.738809 0.276965 O\n0.739178 0.738809 0.776965 O\n0.239178 0.261191 0.723035 O\n0.260822 0.261191 0.223035 O\n0.752524 0.463997 0.019300 O\n0.747476 0.463997 0.519300 O\n0.247476 0.536003 0.980700 O\n0.252524 0.536003 0.480700 O\n0.748081 0.958395 0.021320 O\n0.751919 0.958395 0.521320 O\n0.251919 0.041605 0.978680 O\n0.248081 0.041605 0.478680 O\n0.712502 0.239437 0.988079 O\n0.787498 0.239437 0.488079 O\n0.287498 0.760563 0.011921 O\n0.212502 0.760563 0.511921 O\n0.753672 0.256638 0.768102 O\n0.746328 0.256638 0.268102 O\n0.246328 0.743362 0.231898 O\n0.253672 0.743362 0.731898 O\n0.707033 0.535103 0.733333 O\n0.792967 0.535103 0.233333 O\n0.292967 0.464897 0.266667 O\n0.207033 0.464897 0.766667 O\n0.589073 0.030009 0.384319 O\n0.910927 0.030009 0.884319 O\n0.410927 0.969991 0.615681 O\n0.089073 0.969991 0.115681 O\n0.587009 0.507102 0.897941 O\n0.912991 0.507102 0.397941 O\n0.412991 0.492898 0.102059 O\n0.087009 0.492898 0.602059 O\n0.592515 0.943752 0.143723 O\n0.907485 0.943752 0.643723 O\n0.407485 0.056248 0.856277 O\n0.092515 0.056248 0.356277 O\n0.589678 0.453728 0.635600 O\n0.910322 0.453728 0.135600 O\n0.410322 0.546272 0.364400 O\n0.089678 0.546272 0.864400 O\n0.503011 0.765135 0.370624 O\n0.996989 0.765135 0.870624 O\n0.496989 0.234865 0.629376 O\n0.003011 0.234865 0.129376 O\n0.500733 0.241867 0.121771 O\n0.999267 0.241867 0.621771 O\n0.499267 0.758133 0.878229 O\n0.000733 0.758133 0.378229 O\n0.506196 0.262484 0.867595 O\n0.993804 0.262484 0.367595 O\n0.493804 0.737516 0.132405 O\n0.006196 0.737516 0.632405 O\n0.509589 0.750702 0.615431 O\n0.990411 0.750702 0.115431 O\n0.490411 0.249298 0.384569 O\n0.009589 0.249298 0.884569 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 2.9774486534167472,
"density_atomic": 0.0996318188931487,
"volume": 1605.9126670325456,
"volume_molar": 6.0443950807106255,
"formula_full": "Mo16 H64 O80",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -1029.8728419,
"energy_per_atom": -6.436705261875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.6808419,
"band_gap": 1.751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.903000Z",
"spacegroup": 14
},
{
"id": "mp-651347",
"created_at": "2022-09-04T14:46:53.480219Z",
"structure_string": "K24 Mo24 Se112\n1.0\n15.152618 -0.019296 0.000000\n-4.337823 14.518454 0.000000\n0.000000 0.000000 20.849484\nK Mo Se\n24 24 112\ndirect\n0.807554 0.556069 0.619130 K\n0.337697 0.584887 0.329568 K\n0.944233 0.686747 0.122642 K\n0.518485 0.518485 0.094395 K\n0.192446 0.443931 0.119130 K\n0.971031 0.475434 0.339701 K\n0.820289 0.063459 0.360564 K\n0.475434 0.971031 0.339701 K\n0.662303 0.415113 0.829568 K\n0.313253 0.055767 0.622642 K\n0.524566 0.028969 0.839701 K\n0.936541 0.179711 0.860564 K\n0.481515 0.481515 0.594395 K\n0.055767 0.313253 0.622642 K\n0.966425 0.966425 0.634640 K\n0.028969 0.524566 0.839701 K\n0.686747 0.944233 0.122642 K\n0.415113 0.662303 0.829568 K\n0.179711 0.936541 0.860564 K\n0.556069 0.807554 0.619130 K\n0.584887 0.337697 0.329568 K\n0.063459 0.820289 0.360564 K\n0.443931 0.192446 0.119130 K\n0.033575 0.033575 0.134640 K\n0.290553 0.177995 0.391725 Mo\n0.762815 0.255755 0.186526 Mo\n0.751657 0.636826 0.394010 Mo\n0.744245 0.237185 0.686526 Mo\n0.177995 0.290553 0.391725 Mo\n0.237185 0.744245 0.686526 Mo\n0.750226 0.750226 0.289374 Mo\n0.140962 0.767798 0.577371 Mo\n0.351964 0.749142 0.074100 Mo\n0.254796 0.254796 0.277472 Mo\n0.709447 0.822005 0.891725 Mo\n0.859038 0.232202 0.077371 Mo\n0.232202 0.859038 0.077371 Mo\n0.248343 0.363174 0.894010 Mo\n0.250858 0.648036 0.574100 Mo\n0.749142 0.351964 0.074100 Mo\n0.249774 0.249774 0.789374 Mo\n0.745204 0.745204 0.777472 Mo\n0.363174 0.248343 0.894010 Mo\n0.822005 0.709447 0.891725 Mo\n0.767798 0.140962 0.577371 Mo\n0.636826 0.751657 0.394010 Mo\n0.648036 0.250858 0.574100 Mo\n0.255755 0.762815 0.186526 Mo\n0.423822 0.423822 0.905154 Se\n0.190059 0.190059 0.898785 Se\n0.652176 0.652176 0.867272 Se\n0.123675 0.123675 0.725254 Se\n0.347824 0.347824 0.367272 Se\n0.690137 0.172222 0.470294 Se\n0.293478 0.426015 0.779543 Se\n0.379321 0.162549 0.285500 Se\n0.179512 0.446197 0.444828 Se\n0.132992 0.912807 0.510126 Se\n0.812109 0.431757 0.181383 Se\n0.524028 0.748495 0.049569 Se\n0.989173 0.799315 0.530391 Se\n0.738044 0.229913 0.814898 Se\n0.479372 0.479372 0.769024 Se\n0.078763 0.212111 0.296626 Se\n0.034226 0.331710 0.448758 Se\n0.314561 0.821338 0.585530 Se\n0.965774 0.668290 0.948758 Se\n0.649577 0.359139 0.672898 Se\n0.763473 0.763473 0.649010 Se\n0.145600 0.868789 0.681832 Se\n0.005022 0.512690 0.674739 Se\n0.403495 0.922065 0.051349 Se\n0.525661 0.225471 0.934183 Se\n0.573985 0.706522 0.279543 Se\n0.640861 0.350423 0.172898 Se\n0.234671 0.234671 0.497918 Se\n0.799315 0.989173 0.530391 Se\n0.656160 0.872025 0.299754 Se\n0.765329 0.765329 0.997918 Se\n0.010827 0.200685 0.030391 Se\n0.309863 0.827778 0.970294 Se\n0.475972 0.251505 0.549569 Se\n0.359139 0.649577 0.672898 Se\n0.620679 0.837451 0.785500 Se\n0.596505 0.077935 0.551349 Se\n0.343350 0.343350 0.996584 Se\n0.706522 0.573985 0.279543 Se\n0.939163 0.295509 0.183139 Se\n0.261956 0.770087 0.314898 Se\n0.178662 0.685439 0.085530 Se\n0.770087 0.261956 0.314898 Se\n0.087193 0.867008 0.010126 Se\n0.787889 0.921237 0.796626 Se\n0.809941 0.809941 0.398785 Se\n0.343840 0.127975 0.799754 Se\n0.912807 0.132992 0.510126 Se\n0.854400 0.131211 0.181832 Se\n0.060837 0.704491 0.683139 Se\n0.765542 0.765542 0.163337 Se\n0.668290 0.965774 0.948758 Se\n0.970720 0.970720 0.822272 Se\n0.921237 0.787889 0.796626 Se\n0.295509 0.939163 0.183139 Se\n0.225471 0.525661 0.934183 Se\n0.187891 0.568243 0.681383 Se\n0.553803 0.820488 0.944828 Se\n0.127975 0.343840 0.799754 Se\n0.876325 0.876325 0.225254 Se\n0.389420 0.634959 0.497100 Se\n0.774529 0.474339 0.434183 Se\n0.212111 0.078763 0.296626 Se\n0.350423 0.640861 0.172898 Se\n0.884815 0.621274 0.469770 Se\n0.922065 0.403495 0.051349 Se\n0.378726 0.115185 0.969770 Se\n0.837451 0.620679 0.785500 Se\n0.867008 0.087193 0.010126 Se\n0.426015 0.293478 0.779543 Se\n0.576178 0.576178 0.405154 Se\n0.331710 0.034226 0.448758 Se\n0.647393 0.145205 0.266803 Se\n0.512690 0.005022 0.674739 Se\n0.359727 0.359727 0.190315 Se\n0.229913 0.738044 0.814898 Se\n0.704491 0.060837 0.683139 Se\n0.200685 0.010827 0.030391 Se\n0.685439 0.178662 0.085530 Se\n0.854795 0.352607 0.766803 Se\n0.446197 0.179512 0.444828 Se\n0.821338 0.314561 0.585530 Se\n0.868789 0.145600 0.681832 Se\n0.634959 0.389420 0.497100 Se\n0.352607 0.854795 0.766803 Se\n0.234458 0.234458 0.663337 Se\n0.621274 0.884815 0.469770 Se\n0.656650 0.656650 0.496584 Se\n0.640273 0.640273 0.690315 Se\n0.236527 0.236527 0.149010 Se\n0.251505 0.475972 0.549569 Se\n0.474339 0.774529 0.434183 Se\n0.029280 0.029280 0.322272 Se\n0.487310 0.994978 0.174739 Se\n0.610580 0.365041 0.997100 Se\n0.431757 0.812109 0.181383 Se\n0.748495 0.524028 0.049569 Se\n0.520628 0.520628 0.269024 Se\n0.872025 0.656160 0.299754 Se\n0.115185 0.378726 0.969770 Se\n0.568243 0.187891 0.681383 Se\n0.145205 0.647393 0.266803 Se\n0.994978 0.487310 0.174739 Se\n0.172222 0.690137 0.470294 Se\n0.123683 0.123683 0.431695 Se\n0.131211 0.854400 0.181832 Se\n0.820488 0.553803 0.944828 Se\n0.827778 0.309863 0.970294 Se\n0.876317 0.876317 0.931695 Se\n0.077935 0.596505 0.551349 Se\n0.365041 0.610580 0.997100 Se\n0.162549 0.379321 0.285500 Se\n",
"nsites": 160,
"nelements": 3,
"elements": [
"K",
"Mo",
"Se"
],
"chemical_system": "K-Mo-Se",
"density": 4.376606602308686,
"density_atomic": 0.03489650196673621,
"volume": 4584.986774677704,
"volume_molar": 17.25714733740471,
"formula_full": "K24 Mo24 Se112",
"formula_reduced": "K3Mo3Se14",
"formula_anonymous": "A3B3C14",
"energy": -824.0272598399999,
"energy_per_atom": -5.150170374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -771.16325984,
"band_gap": 0.8907000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.414000Z",
"spacegroup": 36
},
{
"id": "mp-651768",
"created_at": "2022-09-04T14:46:11.004340Z",
"structure_string": "Cs8 Xe24 O24 F104\n1.0\n14.378188 0.000000 0.000000\n0.000000 14.378188 0.000000\n0.000000 0.000000 14.378188\nCs Xe O F\n8 24 24 104\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.023872 0.744617 0.251284 Xe\n0.748716 0.976128 0.255383 Xe\n0.748716 0.523872 0.755383 Xe\n0.744617 0.251284 0.023872 Xe\n0.248716 0.976128 0.244617 Xe\n0.976128 0.255383 0.748716 Xe\n0.523872 0.755383 0.748716 Xe\n0.244617 0.251284 0.476128 Xe\n0.744617 0.248716 0.523872 Xe\n0.476128 0.255383 0.751284 Xe\n0.251284 0.476128 0.244617 Xe\n0.755383 0.751284 0.023872 Xe\n0.255383 0.751284 0.476128 Xe\n0.476128 0.244617 0.251284 Xe\n0.751284 0.023872 0.755383 Xe\n0.244617 0.248716 0.976128 Xe\n0.251284 0.023872 0.744617 Xe\n0.023872 0.755383 0.751284 Xe\n0.755383 0.748716 0.523872 Xe\n0.255383 0.748716 0.976128 Xe\n0.751284 0.476128 0.255383 Xe\n0.976128 0.244617 0.248716 Xe\n0.248716 0.523872 0.744617 Xe\n0.523872 0.744617 0.248716 Xe\n0.100392 0.255852 0.778934 O\n0.255852 0.721066 0.600392 O\n0.755852 0.721066 0.899608 O\n0.221066 0.899608 0.744148 O\n0.600392 0.244148 0.221066 O\n0.399608 0.744148 0.278934 O\n0.278934 0.100392 0.244148 O\n0.278934 0.399608 0.744148 O\n0.600392 0.255852 0.721066 O\n0.721066 0.899608 0.755852 O\n0.778934 0.100392 0.255852 O\n0.221066 0.600392 0.244148 O\n0.244148 0.221066 0.600392 O\n0.100392 0.244148 0.278934 O\n0.255852 0.778934 0.100392 O\n0.899608 0.755852 0.721066 O\n0.755852 0.778934 0.399608 O\n0.744148 0.221066 0.899608 O\n0.778934 0.399608 0.755852 O\n0.744148 0.278934 0.399608 O\n0.899608 0.744148 0.221066 O\n0.399608 0.755852 0.778934 O\n0.244148 0.278934 0.100392 O\n0.721066 0.600392 0.255852 O\n0.502366 0.313379 0.372390 F\n0.678502 0.456556 0.134792 F\n0.489951 0.120308 0.320162 F\n0.956556 0.134792 0.821498 F\n0.678502 0.043444 0.634792 F\n0.372390 0.502366 0.313379 F\n0.456556 0.365208 0.178502 F\n0.632292 0.052583 0.828583 F\n0.620308 0.320162 0.010049 F\n0.052583 0.671417 0.132292 F\n0.043444 0.865208 0.178502 F\n0.956556 0.365208 0.321498 F\n0.120308 0.320162 0.489951 F\n0.305991 0.305991 0.305991 F\n0.828583 0.867708 0.552583 F\n0.510049 0.879692 0.679838 F\n0.447417 0.171417 0.132292 F\n0.620308 0.179838 0.510049 F\n0.947417 0.171417 0.367708 F\n0.552583 0.828583 0.867708 F\n0.194009 0.694009 0.805991 F\n0.828583 0.632292 0.052583 F\n0.186621 0.872390 0.502366 F\n0.171417 0.132292 0.447417 F\n0.867708 0.552583 0.828583 F\n0.313379 0.372390 0.502366 F\n0.052583 0.828583 0.632292 F\n0.947417 0.328583 0.867708 F\n0.120308 0.179838 0.989951 F\n0.497634 0.813379 0.127610 F\n0.867708 0.947417 0.328583 F\n0.813379 0.372390 0.997634 F\n0.821498 0.543444 0.634792 F\n0.805991 0.305991 0.194009 F\n0.879692 0.679838 0.510049 F\n0.872390 0.997634 0.686621 F\n0.694009 0.805991 0.194009 F\n0.543444 0.865208 0.321498 F\n0.002366 0.186621 0.627610 F\n0.171417 0.367708 0.947417 F\n0.997634 0.813379 0.372390 F\n0.497634 0.686621 0.627610 F\n0.305991 0.194009 0.805991 F\n0.634792 0.821498 0.543444 F\n0.632292 0.447417 0.328583 F\n0.194009 0.805991 0.305991 F\n0.686621 0.627610 0.497634 F\n0.367708 0.552583 0.671417 F\n0.865208 0.321498 0.543444 F\n0.679838 0.510049 0.879692 F\n0.627610 0.497634 0.686621 F\n0.820162 0.010049 0.879692 F\n0.002366 0.313379 0.127610 F\n0.989951 0.120308 0.179838 F\n0.679838 0.989951 0.379692 F\n0.367708 0.947417 0.171417 F\n0.627610 0.002366 0.186621 F\n0.686621 0.872390 0.997634 F\n0.456556 0.134792 0.678502 F\n0.872390 0.502366 0.186621 F\n0.989951 0.379692 0.679838 F\n0.127610 0.497634 0.813379 F\n0.328583 0.867708 0.947417 F\n0.865208 0.178502 0.043444 F\n0.821498 0.956556 0.134792 F\n0.694009 0.694009 0.694009 F\n0.043444 0.634792 0.678502 F\n0.447417 0.328583 0.632292 F\n0.132292 0.447417 0.171417 F\n0.127610 0.002366 0.313379 F\n0.379692 0.679838 0.989951 F\n0.879692 0.820162 0.010049 F\n0.134792 0.678502 0.456556 F\n0.502366 0.186621 0.872390 F\n0.543444 0.634792 0.821498 F\n0.132292 0.052583 0.671417 F\n0.178502 0.456556 0.365208 F\n0.372390 0.997634 0.813379 F\n0.179838 0.510049 0.620308 F\n0.320162 0.489951 0.120308 F\n0.634792 0.678502 0.043444 F\n0.010049 0.620308 0.320162 F\n0.813379 0.127610 0.497634 F\n0.365208 0.178502 0.456556 F\n0.178502 0.043444 0.865208 F\n0.321498 0.543444 0.865208 F\n0.010049 0.879692 0.820162 F\n0.671417 0.367708 0.552583 F\n0.510049 0.620308 0.179838 F\n0.805991 0.194009 0.694009 F\n0.997634 0.686621 0.872390 F\n0.379692 0.820162 0.489951 F\n0.186621 0.627610 0.002366 F\n0.328583 0.632292 0.447417 F\n0.820162 0.489951 0.379692 F\n0.552583 0.671417 0.367708 F\n0.320162 0.010049 0.620308 F\n0.313379 0.127610 0.002366 F\n0.321498 0.956556 0.365208 F\n0.365208 0.321498 0.956556 F\n0.179838 0.989951 0.120308 F\n0.134792 0.821498 0.956556 F\n0.489951 0.379692 0.820162 F\n0.671417 0.132292 0.052583 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Xe",
"O",
"F"
],
"chemical_system": "Cs-F-O-Xe",
"density": 3.6725913691780785,
"density_atomic": 0.053827908939889604,
"volume": 2972.435733639111,
"volume_molar": 11.18776649251787,
"formula_full": "Cs8 Xe24 O24 F104",
"formula_reduced": "CsXe3O3F13",
"formula_anonymous": "AB3C3D13",
"energy": -451.2768903,
"energy_per_atom": -2.820480564375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.7408903,
"band_gap": 2.7343,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.760000Z",
"spacegroup": 205
},
{
"id": "mp-849805",
"created_at": "2022-09-04T14:46:10.892198Z",
"structure_string": "B48 H84 C16 S8 I4\n1.0\n14.101530 0.000000 0.000000\n0.000000 9.832462 0.000000\n0.000000 5.522135 12.554002\nB H C S I\n48 84 16 8 4\ndirect\n0.811349 0.314015 0.732269 B\n0.118203 0.647322 0.384792 B\n0.069772 0.749002 0.256733 B\n0.237385 0.708952 0.379115 B\n0.156978 0.866538 0.171349 B\n0.262619 0.841716 0.248274 B\n0.043570 0.804398 0.361070 B\n0.149009 0.780238 0.438037 B\n0.067171 0.940460 0.228766 B\n0.238720 0.900432 0.352947 B\n0.311349 0.685985 0.767731 B\n0.188134 0.998612 0.223991 B\n0.618911 0.042560 0.159886 B\n0.381797 0.647322 0.884792 B\n0.118911 0.957440 0.340114 B\n0.688134 0.001388 0.276009 B\n0.430228 0.749002 0.756733 B\n0.738720 0.099568 0.147053 B\n0.262615 0.708952 0.879115 B\n0.567171 0.059540 0.271234 B\n0.343022 0.866538 0.671349 B\n0.649009 0.219762 0.061963 B\n0.237381 0.841716 0.748274 B\n0.543570 0.195602 0.138930 B\n0.456430 0.804398 0.861070 B\n0.762619 0.158284 0.251726 B\n0.350991 0.780238 0.938037 B\n0.656978 0.133462 0.328651 B\n0.432829 0.940460 0.728766 B\n0.737385 0.291048 0.120885 B\n0.261280 0.900432 0.852947 B\n0.569772 0.250998 0.243267 B\n0.311866 0.998612 0.723991 B\n0.881089 0.042560 0.659886 B\n0.618203 0.352678 0.115208 B\n0.381089 0.957440 0.840114 B\n0.811866 0.001388 0.776009 B\n0.688651 0.314015 0.232269 B\n0.761280 0.099568 0.647053 B\n0.932829 0.059540 0.771234 B\n0.850991 0.219762 0.561963 B\n0.956430 0.195602 0.638930 B\n0.737381 0.158284 0.751726 B\n0.843022 0.133462 0.828651 B\n0.762615 0.291048 0.620885 B\n0.930228 0.250998 0.743267 B\n0.881797 0.352678 0.615208 B\n0.188651 0.685985 0.267731 B\n0.842808 0.104507 0.922121 H\n0.071495 0.100843 0.919666 H\n0.267600 0.169104 0.901973 H\n0.368950 0.291801 0.721084 H\n0.993790 0.188659 0.981810 H\n0.114640 0.246596 0.957692 H\n0.350318 0.246891 0.966658 H\n0.906991 0.476403 0.559868 H\n0.646769 0.246660 0.968797 H\n0.115908 0.444084 0.643209 H\n0.450731 0.364965 0.789035 H\n0.184894 0.397580 0.761394 H\n0.788737 0.411545 0.758605 H\n0.505201 0.738205 0.282778 H\n0.855883 0.747958 0.278502 H\n0.340509 0.852711 0.210828 H\n0.288737 0.588455 0.741395 H\n0.966919 0.794086 0.400562 H\n0.684894 0.602420 0.738606 H\n0.950731 0.635035 0.710965 H\n0.615908 0.555916 0.856791 H\n0.146769 0.753340 0.531203 H\n0.406991 0.523597 0.940132 H\n0.850318 0.753109 0.533342 H\n0.614640 0.753404 0.542308 H\n0.711396 0.876842 0.332012 H\n0.319399 0.053575 0.027920 H\n0.493790 0.811341 0.518190 H\n0.798010 0.045808 0.111200 H\n0.005990 0.021752 0.176648 H\n0.868950 0.708199 0.778916 H\n0.505990 0.978248 0.323352 H\n0.767600 0.830896 0.598027 H\n0.298010 0.954192 0.388800 H\n0.994799 0.738205 0.782778 H\n0.644117 0.747958 0.778502 H\n0.819399 0.946425 0.472080 H\n0.211396 0.123158 0.167988 H\n0.571495 0.899157 0.580334 H\n0.342808 0.895493 0.577879 H\n0.159491 0.852711 0.710828 H\n0.466919 0.205914 0.099438 H\n0.533081 0.794086 0.900562 H\n0.840509 0.147289 0.289172 H\n0.657192 0.104507 0.422121 H\n0.428505 0.100843 0.419666 H\n0.788604 0.876842 0.832012 H\n0.180601 0.053575 0.527920 H\n0.355883 0.252042 0.221498 H\n0.005201 0.261795 0.217222 H\n0.701990 0.045808 0.611200 H\n0.232400 0.169104 0.401973 H\n0.494010 0.021752 0.676648 H\n0.131050 0.291801 0.221084 H\n0.994010 0.978248 0.823352 H\n0.201990 0.954192 0.888800 H\n0.506210 0.188659 0.481810 H\n0.680601 0.946425 0.972080 H\n0.288604 0.123158 0.667988 H\n0.385360 0.246596 0.457692 H\n0.149682 0.246891 0.466658 H\n0.593009 0.476403 0.059868 H\n0.853231 0.246660 0.468797 H\n0.384092 0.444084 0.143209 H\n0.049269 0.364965 0.289035 H\n0.315106 0.397580 0.261394 H\n0.033081 0.205914 0.599438 H\n0.711263 0.411545 0.258605 H\n0.659491 0.147289 0.789172 H\n0.144117 0.252042 0.721498 H\n0.494799 0.261795 0.717222 H\n0.211263 0.588455 0.241395 H\n0.815106 0.602420 0.238606 H\n0.549269 0.635035 0.210965 H\n0.884092 0.555916 0.356791 H\n0.353231 0.753340 0.031203 H\n0.093009 0.523597 0.440132 H\n0.649682 0.753109 0.033342 H\n0.885360 0.753404 0.042308 H\n0.006210 0.811341 0.018190 H\n0.631050 0.708199 0.278916 H\n0.732400 0.830896 0.098027 H\n0.928505 0.899157 0.080334 H\n0.157192 0.895493 0.077879 H\n0.331017 0.148801 0.952083 C\n0.435849 0.273213 0.765454 C\n0.054136 0.204102 0.928014 C\n0.127861 0.359477 0.723930 C\n0.627861 0.640523 0.776070 C\n0.554136 0.795898 0.571986 C\n0.935849 0.726787 0.734546 C\n0.831017 0.851199 0.547917 C\n0.168983 0.148801 0.452083 C\n0.064151 0.273213 0.265454 C\n0.445864 0.204102 0.428014 C\n0.372139 0.359477 0.223930 C\n0.872139 0.640523 0.276070 C\n0.945864 0.795898 0.071986 C\n0.564151 0.726787 0.234546 C\n0.668983 0.851199 0.047917 C\n0.021001 0.344647 0.800054 S\n0.571127 0.894737 0.115048 S\n0.521001 0.655353 0.699946 S\n0.928873 0.894737 0.615048 S\n0.071127 0.105263 0.384952 S\n0.478999 0.344647 0.300054 S\n0.428873 0.105263 0.884952 S\n0.978999 0.655353 0.199946 S\n0.349652 0.557609 0.477326 I\n0.150348 0.557609 0.977326 I\n0.849652 0.442391 0.022674 I\n0.650348 0.442391 0.522674 I\n",
"nsites": 160,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"I"
],
"chemical_system": "B-C-H-I-S",
"density": 1.4881142467214188,
"density_atomic": 0.0919198436213007,
"volume": 1740.6469995660761,
"volume_molar": 6.551513278036606,
"formula_full": "B48 H84 C16 S8 I4",
"formula_reduced": "B12H21C4S2I",
"formula_anonymous": "AB2C4D12E21",
"energy": -830.90657831,
"energy_per_atom": -5.1931661144375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -825.36657831,
"band_gap": 4.1333,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.463000Z",
"spacegroup": 14
},
{
"id": "mp-1211231",
"created_at": "2022-09-04T14:46:12.918916Z",
"structure_string": "Na12 Be12 B12 P24 O100\n1.0\n12.565053 -0.000000 -0.000000\n-0.000000 12.565053 0.000000\n-0.000000 -0.000000 12.565053\nNa Be B P O\n12 12 12 24 100\ndirect\n0.375272 0.375272 0.375272 Na\n0.124728 0.624728 0.875272 Na\n0.624728 0.875272 0.124728 Na\n0.875272 0.124728 0.624728 Na\n0.659368 0.659368 0.659368 Na\n0.840632 0.340632 0.159368 Na\n0.340632 0.159368 0.840632 Na\n0.159368 0.840632 0.340632 Na\n0.091416 0.091416 0.091416 Na\n0.408584 0.908584 0.591416 Na\n0.908584 0.591416 0.408584 Na\n0.591416 0.408584 0.908584 Na\n0.185138 0.565046 0.374478 Be\n0.314862 0.434954 0.874478 Be\n0.814862 0.065046 0.125522 Be\n0.374478 0.185138 0.565046 Be\n0.685138 0.934954 0.625522 Be\n0.874478 0.314862 0.434954 Be\n0.125522 0.814862 0.065046 Be\n0.625522 0.685138 0.934954 Be\n0.565046 0.374478 0.185138 Be\n0.065046 0.125522 0.814862 Be\n0.934954 0.625522 0.685138 Be\n0.434954 0.874478 0.314862 Be\n0.124943 0.136614 0.386209 B\n0.375057 0.863386 0.886209 B\n0.875057 0.636614 0.113791 B\n0.386209 0.124943 0.136614 B\n0.624943 0.363386 0.613791 B\n0.886209 0.375057 0.863386 B\n0.113791 0.875057 0.636614 B\n0.613791 0.624943 0.363386 B\n0.136614 0.386209 0.124943 B\n0.636614 0.113791 0.875057 B\n0.363386 0.613791 0.624943 B\n0.863386 0.886209 0.375057 B\n0.088972 0.355440 0.337960 P\n0.411027 0.644560 0.837960 P\n0.911027 0.855440 0.162040 P\n0.337960 0.088972 0.355440 P\n0.588973 0.144560 0.662040 P\n0.837960 0.411027 0.644560 P\n0.162040 0.911027 0.855440 P\n0.662040 0.588973 0.144560 P\n0.355440 0.337960 0.088972 P\n0.855440 0.162040 0.911027 P\n0.144560 0.662040 0.588973 P\n0.644560 0.837960 0.411027 P\n0.088206 0.605452 0.160479 P\n0.411794 0.394548 0.660479 P\n0.911794 0.105452 0.339521 P\n0.160479 0.088206 0.605452 P\n0.588206 0.894548 0.839521 P\n0.660479 0.411794 0.394548 P\n0.339521 0.911794 0.105452 P\n0.839521 0.588206 0.894548 P\n0.605452 0.160479 0.088206 P\n0.105452 0.339521 0.911794 P\n0.894548 0.839521 0.588206 P\n0.394548 0.660479 0.411794 P\n0.077519 0.115429 0.688817 O\n0.422481 0.884571 0.188817 O\n0.922481 0.615429 0.811183 O\n0.688817 0.077519 0.115429 O\n0.577519 0.384571 0.311183 O\n0.188817 0.422481 0.884571 O\n0.811183 0.922481 0.615429 O\n0.311183 0.577519 0.384571 O\n0.115429 0.688817 0.077519 O\n0.615429 0.811183 0.922481 O\n0.384571 0.311183 0.577519 O\n0.884571 0.188817 0.422481 O\n0.136708 0.627139 0.269945 O\n0.363292 0.372861 0.769945 O\n0.863292 0.127139 0.230055 O\n0.269945 0.136708 0.627139 O\n0.636708 0.872861 0.730055 O\n0.769945 0.363292 0.372861 O\n0.230055 0.863292 0.127139 O\n0.730055 0.636708 0.872861 O\n0.627139 0.269945 0.136708 O\n0.127139 0.230055 0.863292 O\n0.872861 0.730055 0.636708 O\n0.372861 0.769945 0.363292 O\n0.171242 0.439240 0.365111 O\n0.328758 0.560760 0.865111 O\n0.828758 0.939240 0.134889 O\n0.365111 0.171242 0.439240 O\n0.671242 0.060760 0.634889 O\n0.865111 0.328758 0.560760 O\n0.134889 0.828758 0.939240 O\n0.634889 0.671242 0.060760 O\n0.439240 0.365111 0.171242 O\n0.939240 0.134889 0.828758 O\n0.060760 0.634889 0.671242 O\n0.560760 0.865111 0.328758 O\n0.035793 0.100590 0.318392 O\n0.464207 0.899410 0.818392 O\n0.964207 0.600590 0.181608 O\n0.318392 0.035793 0.100590 O\n0.535793 0.399410 0.681608 O\n0.818392 0.464207 0.899410 O\n0.181608 0.964207 0.600590 O\n0.681608 0.535793 0.399410 O\n0.100590 0.318392 0.035793 O\n0.600590 0.181608 0.964207 O\n0.399410 0.681608 0.535793 O\n0.899410 0.818392 0.464207 O\n0.144926 0.250198 0.371292 O\n0.355074 0.749802 0.871292 O\n0.855074 0.750198 0.128708 O\n0.371292 0.144926 0.250198 O\n0.644926 0.249802 0.628708 O\n0.871292 0.355074 0.749802 O\n0.128708 0.855074 0.750198 O\n0.628708 0.644926 0.249802 O\n0.250198 0.371292 0.144926 O\n0.750198 0.128708 0.855074 O\n0.249802 0.628708 0.644926 O\n0.749802 0.871292 0.355074 O\n0.873976 0.873976 0.873976 O\n0.626024 0.126024 0.373976 O\n0.126024 0.373976 0.626024 O\n0.373976 0.626024 0.126024 O\n0.123326 0.614953 0.478911 O\n0.376674 0.385047 0.978911 O\n0.876674 0.114953 0.021089 O\n0.478911 0.123326 0.614953 O\n0.623326 0.885047 0.521089 O\n0.978911 0.376674 0.385047 O\n0.021089 0.876674 0.114953 O\n0.521089 0.623326 0.885047 O\n0.614953 0.478911 0.123326 O\n0.114953 0.021089 0.876674 O\n0.885047 0.521089 0.623326 O\n0.385047 0.978911 0.376674 O\n0.069169 0.348995 0.213775 O\n0.430831 0.651005 0.713775 O\n0.930831 0.848995 0.286225 O\n0.213775 0.069169 0.348995 O\n0.569169 0.151005 0.786225 O\n0.713775 0.430831 0.651005 O\n0.286225 0.930831 0.848995 O\n0.786225 0.569169 0.151005 O\n0.348995 0.213775 0.069169 O\n0.848995 0.286225 0.930831 O\n0.151005 0.786225 0.569169 O\n0.651005 0.713775 0.430831 O\n0.105110 0.120027 0.499678 O\n0.394890 0.879973 0.999678 O\n0.894890 0.620027 0.000322 O\n0.499678 0.105110 0.120027 O\n0.605110 0.379973 0.500322 O\n0.999678 0.394890 0.879973 O\n0.000322 0.894890 0.620027 O\n0.500322 0.605110 0.379973 O\n0.120027 0.499678 0.105110 O\n0.620027 0.000322 0.894890 O\n0.379973 0.500322 0.605110 O\n0.879973 0.999678 0.394890 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-Na-O-P",
"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1192.91246742,
"energy_per_atom": -7.455702921375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.21246742,
"band_gap": 1.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-1204132",
"created_at": "2022-09-04T14:46:30.766423Z",
"structure_string": "Zn12 H56 C40 O52\n1.0\n11.686984 0.000000 0.000000\n0.000000 10.250592 0.000000\n-11.316275 0.000000 15.316144\nZn H C O\n12 56 40 52\ndirect\n0.875559 0.923978 0.132119 Zn\n0.124441 0.423978 0.367881 Zn\n0.124441 0.076022 0.867881 Zn\n0.875559 0.576022 0.632119 Zn\n0.065510 0.115747 0.306617 Zn\n0.934490 0.615747 0.193383 Zn\n0.934490 0.884253 0.693383 Zn\n0.065510 0.384253 0.806617 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.024558 0.756891 0.370002 H\n0.975442 0.256891 0.129998 H\n0.975442 0.243109 0.629998 H\n0.024558 0.743109 0.870002 H\n0.282755 0.056235 0.260947 H\n0.717245 0.556235 0.239053 H\n0.717245 0.943765 0.739053 H\n0.282755 0.443765 0.760947 H\n0.000133 0.615582 0.053473 H\n0.999867 0.115582 0.446527 H\n0.999867 0.384418 0.946527 H\n0.000133 0.884418 0.553473 H\n0.746483 0.199857 0.227363 H\n0.253517 0.699857 0.272637 H\n0.253517 0.800143 0.772637 H\n0.746483 0.300143 0.727363 H\n0.735338 0.154685 0.926841 H\n0.264662 0.654685 0.573159 H\n0.264662 0.845315 0.073159 H\n0.735338 0.345315 0.426841 H\n0.519317 0.708839 0.024604 H\n0.480683 0.208839 0.475396 H\n0.480683 0.291161 0.975396 H\n0.519317 0.791161 0.524604 H\n0.352529 0.396112 0.270849 H\n0.647471 0.896112 0.229151 H\n0.647471 0.603888 0.729151 H\n0.352529 0.103888 0.770849 H\n0.236237 0.313205 0.168019 H\n0.763763 0.813205 0.331981 H\n0.763763 0.686795 0.831981 H\n0.236237 0.186795 0.668019 H\n0.548931 0.385768 0.261270 H\n0.451069 0.885768 0.238730 H\n0.451069 0.614232 0.738730 H\n0.548931 0.114232 0.761270 H\n0.462318 0.236198 0.207142 H\n0.537682 0.736198 0.292858 H\n0.537682 0.763802 0.792858 H\n0.462318 0.263802 0.707142 H\n0.502756 0.417606 0.118636 H\n0.497244 0.917606 0.381364 H\n0.497244 0.582394 0.881364 H\n0.502756 0.082394 0.618636 H\n0.336084 0.337602 0.064608 H\n0.663916 0.837602 0.435392 H\n0.663916 0.662398 0.935392 H\n0.336084 0.162398 0.564608 H\n0.253020 0.557304 0.046203 H\n0.746980 0.057304 0.453797 H\n0.746980 0.442696 0.953797 H\n0.253020 0.942696 0.546203 H\n0.416125 0.610164 0.145761 H\n0.583875 0.110164 0.354239 H\n0.583875 0.389836 0.854239 H\n0.416125 0.889836 0.645761 H\n0.324338 0.384003 0.204859 C\n0.675662 0.884003 0.295141 C\n0.675662 0.615997 0.795141 C\n0.324338 0.115997 0.704859 C\n0.449922 0.342539 0.205118 C\n0.550078 0.842539 0.294882 C\n0.550078 0.657461 0.794882 C\n0.449922 0.157461 0.705118 C\n0.410789 0.401786 0.119584 C\n0.589211 0.901786 0.380416 C\n0.589211 0.598214 0.880416 C\n0.410789 0.098214 0.619584 C\n0.338428 0.529478 0.113984 C\n0.661572 0.029478 0.386016 C\n0.661572 0.470522 0.886016 C\n0.338428 0.970522 0.613984 C\n0.010508 0.836305 0.326238 C\n0.989492 0.336305 0.173762 C\n0.989492 0.163695 0.673762 C\n0.010508 0.663695 0.826238 C\n0.177232 0.028581 0.201634 C\n0.822768 0.528581 0.298366 C\n0.822768 0.971419 0.798366 C\n0.177232 0.471419 0.701634 C\n0.982557 0.720082 0.058178 C\n0.017443 0.220082 0.441822 C\n0.017443 0.279918 0.941822 C\n0.982557 0.779918 0.558178 C\n0.729641 0.129379 0.178165 C\n0.270359 0.629379 0.321835 C\n0.270359 0.870621 0.821835 C\n0.729641 0.370621 0.678165 C\n0.726352 0.092452 0.970610 C\n0.273648 0.592452 0.529390 C\n0.273648 0.907548 0.029390 C\n0.726352 0.407548 0.470610 C\n0.634714 0.728766 0.066461 C\n0.365286 0.228766 0.433539 C\n0.365286 0.271234 0.933539 C\n0.634714 0.771234 0.566461 C\n0.277635 0.508983 0.160900 O\n0.722365 0.008983 0.339100 O\n0.722365 0.491017 0.839100 O\n0.277635 0.991017 0.660900 O\n0.947547 0.805753 0.245804 O\n0.052453 0.305753 0.254196 O\n0.052453 0.194247 0.754196 O\n0.947547 0.694247 0.745804 O\n0.057253 0.946709 0.360444 O\n0.942747 0.446709 0.139556 O\n0.942747 0.053291 0.639556 O\n0.057253 0.553291 0.860444 O\n0.078514 0.016187 0.211596 O\n0.921486 0.516187 0.288404 O\n0.921486 0.983813 0.788404 O\n0.078514 0.483813 0.711596 O\n0.166477 0.012343 0.132588 O\n0.833523 0.512343 0.367412 O\n0.833523 0.987657 0.867412 O\n0.166477 0.487657 0.632588 O\n0.954242 0.748749 0.112269 O\n0.045758 0.248749 0.387731 O\n0.045758 0.251251 0.887731 O\n0.954242 0.751251 0.612269 O\n0.992441 0.798231 0.011278 O\n0.007559 0.298231 0.488722 O\n0.007559 0.201769 0.988722 O\n0.992441 0.701769 0.511278 O\n0.842958 0.078803 0.193369 O\n0.157042 0.578803 0.306631 O\n0.157042 0.921197 0.806631 O\n0.842958 0.421197 0.693369 O\n0.603392 0.107475 0.114296 O\n0.396608 0.607475 0.385704 O\n0.396608 0.892525 0.885704 O\n0.603392 0.392525 0.614296 O\n0.836827 0.022296 0.024412 O\n0.163173 0.522296 0.475588 O\n0.163173 0.977704 0.975588 O\n0.836827 0.477704 0.524412 O\n0.612998 0.098328 0.963549 O\n0.387002 0.598328 0.536451 O\n0.387002 0.901672 0.036451 O\n0.612998 0.401672 0.463549 O\n0.669553 0.848381 0.067665 O\n0.330447 0.348381 0.432335 O\n0.330447 0.151619 0.932335 O\n0.669553 0.651619 0.567665 O\n0.715957 0.633967 0.107003 O\n0.284043 0.133967 0.392997 O\n0.284043 0.366033 0.892997 O\n0.715957 0.866033 0.607003 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9491418074752749,
"density_atomic": 0.08720053400360872,
"volume": 1834.8511488860668,
"volume_molar": 6.906082432649757,
"formula_full": "Zn12 H56 C40 O52",
"formula_reduced": "Zn3H14C10O13",
"formula_anonymous": "A3B10C13D14",
"energy": -989.2789922400002,
"energy_per_atom": -6.182993701500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.55499224,
"band_gap": 3.8669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0965513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 14
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 O\n0.852658 0.269417 0.144116 O\n0.853650 0.270434 0.647291 O\n0.853959 0.770460 0.147055 O\n0.853986 0.770315 0.647076 O\n0.354290 0.479656 0.146695 O\n0.353853 0.479783 0.646927 O\n0.356389 0.980691 0.147502 O\n0.353843 0.979931 0.647423 O\n0.853960 0.479539 0.147055 O\n0.853987 0.479684 0.647075 O\n0.852658 0.980582 0.144116 O\n0.853650 0.979565 0.647291 O\n0.146344 0.019182 0.355600 O\n0.143584 0.019468 0.852477 O\n0.146537 0.520617 0.353153 O\n0.146110 0.520565 0.852733 O\n0.646493 0.020294 0.353001 O\n0.646666 0.020454 0.852594 O\n0.646074 0.520263 0.352982 O\n0.646012 0.520275 0.853009 O\n0.396827 0.020566 0.397559 O\n0.396631 0.019212 0.893514 O\n0.396027 0.520234 0.396956 O\n0.396506 0.520672 0.896782 O\n0.892928 0.019261 0.397513 O\n0.896183 0.020011 0.897111 O\n0.896085 0.520585 0.397282 O\n0.896092 0.520225 0.897036 O\n0.104298 0.479449 0.103257 O\n0.103971 0.479737 0.602995 O\n0.105112 0.980308 0.104535 O\n0.103843 0.979963 0.602233 O\n0.603955 0.479793 0.103068 O\n0.603895 0.479760 0.602986 O\n0.602726 0.979629 0.102702 O\n0.603731 0.979661 0.602799 O\n0.008301 0.377261 0.287107 O\n0.009968 0.374857 0.788925 O\n0.008302 0.872739 0.287107 O\n0.009969 0.875143 0.788925 O\n0.510032 0.375251 0.289704 O\n0.509594 0.374828 0.789439 O\n0.510032 0.874749 0.289704 O\n0.509594 0.875172 0.789439 O\n0.490044 0.125000 0.211064 O\n0.490345 0.125000 0.710163 O\n0.490275 0.625000 0.210790 O\n0.490237 0.625000 0.710778 O\n0.991994 0.125000 0.213135 O\n0.989420 0.125000 0.710017 O\n0.990215 0.625000 0.210528 O\n0.990317 0.625000 0.710747 O\n0.241004 0.125000 0.036819 O\n0.240396 0.125000 0.539412 O\n0.240353 0.625000 0.039482 O\n0.240253 0.625000 0.539285 O\n0.740526 0.125000 0.039528 O\n0.739465 0.125000 0.540299 O\n0.740165 0.625000 0.039174 O\n0.740319 0.625000 0.539175 O\n0.259568 0.374815 0.460671 O\n0.258938 0.377289 0.962980 O\n0.259569 0.875185 0.460672 O\n0.258939 0.872711 0.962981 O\n0.759953 0.374866 0.460872 O\n0.759440 0.375212 0.960507 O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.294551306226415,
"density_atomic": 0.09098123609899043,
"volume": 1758.6043766861442,
"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
"energy_per_atom": -7.7936701318749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.3312211,
"band_gap": 0.4087999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
"id": "mp-757676",
"created_at": "2022-09-04T14:43:53.636623Z",
"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 Li\n0.712369 0.794443 0.526361 Li\n0.699619 0.033411 0.357165 Li\n0.696637 0.457378 0.154836 Li\n0.699684 0.046313 0.163076 Li\n0.712369 0.205557 0.026361 Li\n0.897020 0.791128 0.938806 Li\n0.896332 0.013765 0.798399 Li\n0.908413 0.272726 0.669025 Li\n0.905053 0.520113 0.550511 Li\n0.897020 0.208872 0.438806 Li\n0.896332 0.986235 0.298399 Li\n0.908413 0.727274 0.169025 Li\n0.905053 0.479887 0.050511 Li\n0.100685 0.536204 0.698715 Fe\n0.100685 0.463796 0.198715 Fe\n0.298631 0.520187 0.598613 Fe\n0.298631 0.479813 0.098613 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.701369 0.520187 0.901387 Fe\n0.701369 0.479813 0.401387 Fe\n0.899315 0.536204 0.801285 Fe\n0.899315 0.463796 0.301285 Fe\n0.100460 0.803093 0.834441 P\n0.098206 0.240585 0.568072 P\n0.100460 0.196907 0.334441 P\n0.098206 0.759415 0.068072 P\n0.292644 0.256117 0.953463 P\n0.305199 0.275509 0.741326 P\n0.292644 0.743883 0.453463 P\n0.305199 0.724491 0.241326 P\n0.503724 0.798729 0.873601 P\n0.496276 0.798729 0.626399 P\n0.503724 0.201271 0.373601 P\n0.496276 0.201271 0.126399 P\n0.694801 0.275509 0.758674 P\n0.707356 0.256117 0.546537 P\n0.694801 0.724491 0.258674 P\n0.707356 0.743883 0.046537 P\n0.901794 0.240585 0.931928 P\n0.899540 0.803093 0.665559 P\n0.901794 0.759415 0.431928 P\n0.899540 0.196907 0.165559 P\n0.016826 0.676591 0.864205 O\n0.000000 0.425554 0.750000 O\n-0.000040 0.270584 0.515522 O\n0.063464 0.006844 0.828014 O\n0.016826 0.323409 0.364205 O\n0.000000 0.574446 0.250000 O\n0.071593 0.318071 0.640144 O\n0.115009 0.755350 0.756776 O\n-0.000040 0.729416 0.015522 O\n0.063464 0.993156 0.328014 O\n0.138716 0.042081 0.585778 O\n0.206224 0.765719 0.879262 O\n0.071593 0.681929 0.140144 O\n0.194991 0.332274 0.908104 O\n0.115009 0.244650 0.256776 O\n0.213577 0.402985 0.761978 O\n0.193090 0.639416 0.642080 O\n0.187828 0.356850 0.538184 O\n0.138716 0.957919 0.085778 O\n0.206224 0.234281 0.379262 O\n0.194991 0.667726 0.408104 O\n0.268802 0.070141 0.741969 O\n0.213577 0.597015 0.261978 O\n0.193090 0.360584 0.142080 O\n0.324204 0.053243 0.941716 O\n0.187828 0.643150 0.038184 O\n0.273962 0.727423 0.531712 O\n0.327221 0.313538 0.664916 O\n0.268802 0.929859 0.241970 O\n0.385676 0.386233 0.935505 O\n0.324204 0.946757 0.441716 O\n0.402842 0.327246 0.791532 O\n0.273962 0.272577 0.031712 O\n0.403911 0.766619 0.822523 O\n0.327221 0.686462 0.164916 O\n0.409416 0.675358 0.654943 O\n0.399647 0.398975 0.552651 O\n0.385676 0.613767 0.435505 O\n0.481237 0.740874 0.948646 O\n0.402842 0.672754 0.291532 O\n0.403911 0.233381 0.322523 O\n0.454093 0.999374 0.617393 O\n0.409416 0.324642 0.154943 O\n0.399647 0.601025 0.052651 O\n0.545907 0.999374 0.882607 O\n0.481237 0.259126 0.448646 O\n0.518763 0.740874 0.551354 O\n0.454093 0.000626 0.117393 O\n0.600353 0.398975 0.947349 O\n0.590584 0.675358 0.845057 O\n0.545907 0.000626 0.382607 O\n0.596089 0.766619 0.677477 O\n0.597158 0.327246 0.708468 O\n0.518763 0.259126 0.051354 O\n0.614324 0.386233 0.564495 O\n0.600353 0.601025 0.447349 O\n0.590584 0.324642 0.345057 O\n0.672779 0.313538 0.835084 O\n0.596089 0.233381 0.177477 O\n0.726038 0.727423 0.968288 O\n0.597158 0.672754 0.208468 O\n0.675796 0.053243 0.558284 O\n0.614324 0.613767 0.064495 O\n0.731198 0.070141 0.758031 O\n0.672779 0.686462 0.335084 O\n0.726038 0.272577 0.468288 O\n0.812172 0.356850 0.961816 O\n0.675796 0.946757 0.058284 O\n0.806910 0.639416 0.857920 O\n0.786423 0.402985 0.738022 O\n0.731198 0.929859 0.258030 O\n0.805009 0.332274 0.591896 O\n0.793776 0.765719 0.620738 O\n0.861284 0.042081 0.914222 O\n0.812172 0.643150 0.461816 O\n0.806910 0.360584 0.357920 O\n0.786423 0.597015 0.238022 O\n0.884991 0.755350 0.743224 O\n0.805009 0.667726 0.091896 O\n0.928407 0.318071 0.859856 O\n0.793776 0.234281 0.120738 O\n0.861284 0.957919 0.414222 O\n0.936536 0.006844 0.671986 O\n0.000040 0.270584 0.984478 O\n0.884991 0.244650 0.243224 O\n0.928407 0.681929 0.359856 O\n0.983174 0.676591 0.635795 O\n0.936536 0.993156 0.171986 O\n0.000040 0.729416 0.484478 O\n0.983174 0.323409 0.135795 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
"energy_per_atom": -6.900917150562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.75674409,
"band_gap": 0.0337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9944689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
}
]
}