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=-energy&page=10184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10182",
"results": [
{
"id": "mp-1380432",
"created_at": "2022-09-04T14:47:18.667138Z",
"structure_string": "W12 O24\n1.0\n6.483103 0.000000 0.000000\n-3.210987 5.672920 0.000000\n-0.051280 -0.242244 15.491049\nW O\n12 24\ndirect\n0.657422 0.324823 0.162815 W\n0.503408 0.496906 0.502842 W\n0.838178 0.667893 0.329342 W\n0.661757 0.850332 0.162905 W\n0.996085 0.992552 0.498603 W\n0.180485 0.838568 0.160847 W\n0.157868 0.332318 0.665047 W\n0.992804 0.494361 0.499081 W\n0.332908 0.664604 0.833962 W\n0.328899 0.169648 0.840084 W\n0.836819 0.170136 0.833525 W\n0.836124 0.668201 0.954510 W\n0.365129 0.690929 0.103724 O\n0.346891 0.144380 0.100942 O\n0.509317 0.002369 0.232116 O\n0.809830 0.153050 0.105167 O\n0.707432 0.391208 0.420636 O\n0.566808 0.543626 0.236506 O\n0.827076 0.669693 0.084686 O\n0.974872 0.539818 0.235295 O\n0.701300 0.804816 0.420122 O\n0.859108 0.679624 0.565564 O\n0.110793 0.794703 0.418512 O\n0.964268 0.940104 0.230691 O\n0.020513 0.065391 0.753669 O\n0.883056 0.187031 0.583162 O\n0.151441 0.320987 0.441462 O\n0.288335 0.181268 0.583903 O\n0.152895 0.350390 0.901281 O\n0.024876 0.473806 0.755817 O\n0.435267 0.474920 0.757367 O\n0.289131 0.601815 0.588170 O\n0.161148 0.821911 0.905261 O\n0.678299 0.830069 0.899763 O\n0.503117 0.993476 0.781904 O\n0.679639 0.340872 0.905616 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.549000480044595,
"density_atomic": 0.06318763378574176,
"volume": 569.731731402852,
"volume_molar": 9.530568560962463,
"formula_full": "W12 O24",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -336.29836413,
"energy_per_atom": -9.341621225833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.55436413,
"band_gap": 1.6779999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.217000Z",
"spacegroup": 1
},
{
"id": "mp-765484",
"created_at": "2022-09-04T14:40:10.028412Z",
"structure_string": "Mn4 H24 S4 O24\n1.0\n8.992802 0.000000 0.000000\n0.000000 6.726766 0.000000\n0.000000 5.817266 8.766541\nMn H S O\n4 24 4 24\ndirect\n0.256200 0.709629 0.359587 Mn\n0.756200 0.290371 0.140413 Mn\n0.243800 0.709629 0.859587 Mn\n0.743800 0.290371 0.640413 Mn\n0.695437 0.814027 0.225368 H\n0.321930 0.012138 0.029500 H\n0.545984 0.962920 0.151296 H\n0.985751 0.015832 0.130748 H\n0.013345 0.276680 0.978513 H\n0.513345 0.723320 0.521487 H\n0.824075 0.831174 0.397987 H\n0.324075 0.168826 0.102013 H\n0.485751 0.984168 0.369252 H\n0.045984 0.037080 0.348704 H\n0.821930 0.987862 0.470500 H\n0.195437 0.185973 0.274632 H\n0.804563 0.814027 0.725368 H\n0.178070 0.012138 0.529500 H\n0.954016 0.962920 0.651296 H\n0.514249 0.015832 0.630748 H\n0.675925 0.831174 0.897987 H\n0.175925 0.168826 0.602013 H\n0.486655 0.276680 0.478513 H\n0.986655 0.723320 0.021487 H\n0.014249 0.984168 0.869252 H\n0.454016 0.037080 0.848704 H\n0.678070 0.987862 0.970500 H\n0.304563 0.185973 0.774632 H\n0.069841 0.493496 0.676092 S\n0.569841 0.506504 0.823908 S\n0.430159 0.493496 0.176092 S\n0.930159 0.506504 0.323908 S\n0.960239 0.283420 0.735094 O\n0.199906 0.432871 0.602661 O\n0.655901 0.969376 0.139664 O\n0.338612 0.004495 0.125958 O\n0.638535 0.549079 0.675764 O\n0.138535 0.450921 0.824236 O\n0.454282 0.814274 0.426331 O\n0.954282 0.185726 0.073669 O\n0.838612 0.995505 0.374042 O\n0.699906 0.567129 0.897339 O\n0.155901 0.030624 0.360336 O\n0.460239 0.716580 0.764906 O\n0.539761 0.283420 0.235094 O\n0.844099 0.969376 0.639664 O\n0.300094 0.432871 0.102661 O\n0.161388 0.004495 0.625958 O\n0.045718 0.814274 0.926331 O\n0.545718 0.185726 0.573669 O\n0.861465 0.549079 0.175764 O\n0.361465 0.450921 0.324236 O\n0.661388 0.995505 0.874042 O\n0.344099 0.030624 0.860336 O\n0.800094 0.567129 0.397339 O\n0.039761 0.716580 0.264906 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.367824194510013,
"density_atomic": 0.10559865992581115,
"volume": 530.3097599850516,
"volume_molar": 5.702857180413922,
"formula_full": "Mn4 H24 S4 O24",
"formula_reduced": "MnH6SO6",
"formula_anonymous": "ABC6D6",
"energy": -336.30774165,
"energy_per_atom": -6.005495386607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.14774165,
"band_gap": 4.327,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.863000Z",
"spacegroup": 14
},
{
"id": "mp-1198118",
"created_at": "2022-09-04T14:40:54.348222Z",
"structure_string": "Fe2 H20 N6 O28\n1.0\n6.913713 0.000000 0.000000\n2.478345 6.798617 0.000000\n2.094309 -0.252119 11.841040\nFe H N O\n2 20 6 28\ndirect\n0.718298 0.273747 0.748383 Fe\n0.281702 0.726253 0.251617 Fe\n0.059594 0.375198 0.661668 H\n0.940406 0.624802 0.338332 H\n0.915866 0.524610 0.770106 H\n0.084134 0.475390 0.229894 H\n0.756088 0.100825 0.952811 H\n0.243912 0.899175 0.047189 H\n0.768976 0.324407 0.956547 H\n0.231024 0.675593 0.043453 H\n0.050893 0.945218 0.748426 H\n0.949107 0.054782 0.251574 H\n0.933077 0.931145 0.643568 H\n0.066923 0.068855 0.356432 H\n0.410210 0.141356 0.852103 H\n0.589790 0.858644 0.147897 H\n0.524115 0.027892 0.728220 H\n0.475885 0.972108 0.271780 H\n0.530131 0.310588 0.562234 H\n0.469869 0.689412 0.437766 H\n0.767060 0.319598 0.522678 H\n0.232940 0.680402 0.477322 H\n0.352537 0.651981 0.772799 N\n0.647463 0.348019 0.227201 N\n0.780334 0.711147 0.961801 N\n0.219666 0.288853 0.038199 N\n0.736043 0.783344 0.537148 N\n0.263957 0.216656 0.462852 N\n0.780388 0.212038 0.908323 O\n0.219612 0.787962 0.091677 O\n0.926146 0.417128 0.716459 O\n0.073854 0.582872 0.283541 O\n0.954083 0.022593 0.697381 O\n0.045917 0.977407 0.302619 O\n0.497992 0.145307 0.775837 O\n0.502008 0.854693 0.224163 O\n0.666509 0.297456 0.585035 O\n0.333491 0.702544 0.414965 O\n0.520319 0.540928 0.810632 O\n0.479681 0.459072 0.189368 O\n0.290391 0.591324 0.695783 O\n0.709609 0.408676 0.304217 O\n0.262229 0.818719 0.819285 O\n0.737771 0.181281 0.180715 O\n0.721955 0.688697 0.453091 O\n0.278045 0.311303 0.546909 O\n0.913440 0.792803 0.545150 O\n0.086560 0.207197 0.454850 O\n0.576633 0.863207 0.609211 O\n0.423367 0.136793 0.390789 O\n0.758395 0.559796 0.008791 O\n0.241605 0.440204 0.991209 O\n0.859891 0.712551 0.859127 O\n0.140109 0.287449 0.140873 O\n0.720193 0.872203 0.020341 O\n0.279807 0.127797 0.979659 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Fe",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O",
"density": 1.9806685642043296,
"density_atomic": 0.10061581644982043,
"volume": 556.5725347756689,
"volume_molar": 5.985282406373346,
"formula_full": "Fe2 H20 N6 O28",
"formula_reduced": "FeH10N3O14",
"formula_anonymous": "AB3C10D14",
"energy": -336.30924404,
"energy_per_atom": -6.005522215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.56124404,
"band_gap": 1.8689,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1807723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.960000Z",
"spacegroup": 2
},
{
"id": "mp-1200127",
"created_at": "2022-09-04T14:42:10.023856Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n6.652659 7.497985 0.000000\n-6.652659 7.497985 0.000000\n0.000000 2.788488 6.873945\nCa Al Si O\n2 4 8 33\ndirect\n0.758018 0.758018 0.273050 Ca\n0.241982 0.241982 0.726950 Ca\n0.822697 0.437426 0.269709 Al\n0.437426 0.822697 0.269709 Al\n0.177303 0.562574 0.730291 Al\n0.562574 0.177303 0.730291 Al\n0.855542 0.622768 0.842002 Si\n0.622768 0.855542 0.842002 Si\n0.144458 0.377232 0.157998 Si\n0.377232 0.144458 0.157998 Si\n0.693625 0.460208 0.690695 Si\n0.460208 0.693625 0.690695 Si\n0.306375 0.539792 0.309305 Si\n0.539792 0.306375 0.309305 Si\n0.761527 0.761527 0.766130 O\n0.238473 0.238473 0.233870 O\n0.840075 0.594739 0.075871 O\n0.594739 0.840075 0.075871 O\n0.159925 0.405261 0.924129 O\n0.405261 0.159925 0.924129 O\n0.761759 0.526018 0.456541 O\n0.526018 0.761759 0.456541 O\n0.238241 0.473982 0.543459 O\n0.473982 0.238241 0.543459 O\n0.800948 0.486684 0.806945 O\n0.486684 0.800948 0.806945 O\n0.199052 0.513316 0.193055 O\n0.513316 0.199052 0.193055 O\n0.016047 0.650069 0.720629 O\n0.650069 0.016047 0.720629 O\n0.983953 0.349931 0.279371 O\n0.349931 0.983953 0.279371 O\n0.545848 0.545848 0.755110 O\n0.454152 0.454152 0.244890 O\n0.702764 0.330058 0.263975 O\n0.330058 0.702764 0.263975 O\n0.297236 0.669942 0.736025 O\n0.669942 0.297236 0.736025 O\n0.862654 0.137346 0.000000 O\n0.137346 0.862654 0.000000 O\n0.926124 0.926124 0.014621 O\n0.073876 0.073876 0.985379 O\n0.000000 0.000000 0.500000 O\n0.012202 0.248525 0.633477 O\n0.248525 0.012202 0.633477 O\n0.987798 0.751475 0.366523 O\n0.751475 0.987798 0.366523 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.277958262546665,
"density_atomic": 0.0685365089562002,
"volume": 685.7658890976838,
"volume_molar": 8.786763218197452,
"formula_full": "Ca2 Al4 Si8 O33",
"formula_reduced": "Ca2Al4Si8O33",
"formula_anonymous": "A2B4C8D33",
"energy": -336.31149908,
"energy_per_atom": -7.155563810212765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.64049908,
"band_gap": 0.015,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9986131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.587000Z",
"spacegroup": 12
},
{
"id": "mp-1198329",
"created_at": "2022-09-04T14:42:46.593312Z",
"structure_string": "K4 Mg2 H24 Se4 O28\n1.0\n12.582426 0.000000 0.000000\n0.000000 6.320473 0.000000\n0.000000 2.289505 9.035942\nK Mg H Se O\n4 2 24 4 28\ndirect\n0.159360 0.659336 0.634758 K\n0.659360 0.340664 0.865242 K\n0.840640 0.340664 0.365242 K\n0.340640 0.659336 0.134758 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.416178 0.681313 0.706905 H\n0.916178 0.318687 0.793095 H\n0.583822 0.318687 0.293095 H\n0.083822 0.681313 0.206905 H\n0.374942 0.904371 0.740409 H\n0.874942 0.095629 0.759591 H\n0.625058 0.095629 0.259591 H\n0.125058 0.904371 0.240409 H\n0.404089 0.061213 0.236339 H\n0.904089 0.938787 0.263661 H\n0.595911 0.938787 0.763661 H\n0.095911 0.061213 0.736339 H\n0.317759 0.985722 0.362818 H\n0.817759 0.014278 0.137182 H\n0.682241 0.014278 0.637182 H\n0.182241 0.985722 0.862818 H\n0.555307 0.662743 0.401178 H\n0.055307 0.337257 0.098822 H\n0.444693 0.337257 0.598822 H\n0.944693 0.662743 0.901178 H\n0.639603 0.657053 0.530237 H\n0.139603 0.342947 0.969763 H\n0.360397 0.342947 0.469763 H\n0.860397 0.657053 0.030237 H\n0.362650 0.272665 0.911432 Se\n0.862650 0.727335 0.588568 Se\n0.637350 0.727335 0.088568 Se\n0.137350 0.272665 0.411432 Se\n0.259006 0.442599 0.904983 O\n0.759006 0.557401 0.595017 O\n0.740994 0.557401 0.095017 O\n0.240994 0.442599 0.404983 O\n0.424933 0.241877 0.073277 O\n0.924933 0.758123 0.426723 O\n0.575067 0.758123 0.926723 O\n0.075067 0.241877 0.573277 O\n0.447057 0.390704 0.775225 O\n0.947057 0.609296 0.724775 O\n0.552943 0.609296 0.224775 O\n0.052943 0.390704 0.275225 O\n0.320916 0.029271 0.888427 O\n0.820916 0.970729 0.611573 O\n0.679084 0.970729 0.111573 O\n0.179084 0.029271 0.388427 O\n0.391882 0.832413 0.660195 O\n0.891882 0.167587 0.839805 O\n0.608118 0.167587 0.339805 O\n0.108118 0.832413 0.160195 O\n0.391673 0.958297 0.335663 O\n0.891673 0.041703 0.164337 O\n0.608327 0.041703 0.664337 O\n0.108327 0.958297 0.835663 O\n0.566563 0.706207 0.495083 O\n0.066563 0.293793 0.004917 O\n0.433437 0.293793 0.504917 O\n0.933437 0.706207 0.995083 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-O-Se",
"density": 2.294660096884268,
"density_atomic": 0.08627883842821796,
"volume": 718.6003095252911,
"volume_molar": 6.979858409904631,
"formula_full": "K4 Mg2 H24 Se4 O28",
"formula_reduced": "K2MgH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -336.33430762,
"energy_per_atom": -5.4247468970967745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.09830762,
"band_gap": 3.9457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.247000Z",
"spacegroup": 14
},
{
"id": "mp-31084",
"created_at": "2022-09-04T14:42:05.813642Z",
"structure_string": "Zr12 Ge24 Rh12\n1.0\n8.089070 0.000000 0.000000\n0.000000 9.416769 0.000000\n0.000000 0.000000 10.585483\nZr Ge Rh\n12 24 12\ndirect\n0.758576 0.328523 0.048437 Zr\n0.758576 0.828523 0.451563 Zr\n0.758576 0.671477 0.951563 Zr\n0.000000 0.665593 0.679113 Zr\n0.241424 0.828523 0.451563 Zr\n0.241424 0.328523 0.048437 Zr\n0.000000 0.165593 0.820887 Zr\n0.241424 0.671477 0.951563 Zr\n0.241424 0.171477 0.548437 Zr\n0.758576 0.171477 0.548437 Zr\n0.000000 0.834407 0.179113 Zr\n0.000000 0.334407 0.320887 Zr\n0.348185 0.656905 0.682628 Ge\n0.500000 0.947669 0.609564 Ge\n0.000000 0.038144 0.384474 Ge\n0.348185 0.343095 0.317372 Ge\n0.000000 0.538144 0.115526 Ge\n0.000000 0.461856 0.884474 Ge\n0.500000 0.861015 0.900931 Ge\n0.651815 0.343095 0.317372 Ge\n0.651815 0.843095 0.182628 Ge\n0.000000 0.961856 0.615526 Ge\n0.000000 0.628571 0.397147 Ge\n0.500000 0.052331 0.390436 Ge\n0.500000 0.361015 0.599069 Ge\n0.500000 0.138985 0.099069 Ge\n0.500000 0.552331 0.109564 Ge\n0.651815 0.656905 0.682628 Ge\n0.651815 0.156905 0.817372 Ge\n0.348185 0.156905 0.817372 Ge\n0.000000 0.128571 0.102853 Ge\n0.000000 0.871429 0.897147 Ge\n0.500000 0.447669 0.890436 Ge\n0.348185 0.843095 0.182628 Ge\n0.500000 0.638985 0.400931 Ge\n0.000000 0.371429 0.602853 Ge\n0.748414 0.405056 0.755838 Rh\n0.252751 0.000000 0.000000 Rh\n0.748414 0.594944 0.244162 Rh\n0.747249 0.000000 0.000000 Rh\n0.748414 0.905056 0.744162 Rh\n0.748414 0.094944 0.255838 Rh\n0.251586 0.405056 0.755838 Rh\n0.251586 0.594944 0.244162 Rh\n0.252751 0.500000 0.500000 Rh\n0.747249 0.500000 0.500000 Rh\n0.251586 0.905056 0.744162 Rh\n0.251586 0.094944 0.255838 Rh\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Zr",
"density": 8.38770500168894,
"density_atomic": 0.05952920020327383,
"volume": 806.3269762754215,
"volume_molar": 10.116280311907854,
"formula_full": "Zr12 Ge24 Rh12",
"formula_reduced": "ZrGe2Rh",
"formula_anonymous": "ABC2",
"energy": -336.33642458,
"energy_per_atom": -7.007008845416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.33642458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.934000Z",
"spacegroup": 55
},
{
"id": "mp-16929",
"created_at": "2022-09-04T14:45:24.071392Z",
"structure_string": "Pr6 Si12 N22\n1.0\n10.179707 0.000000 0.000000\n0.000000 10.179707 0.000000\n0.000000 0.000000 4.899041\nPr Si N\n6 12 22\ndirect\n0.500000 0.500000 0.352209 Pr\n0.000000 0.000000 0.352209 Pr\n0.682034 0.182034 0.366604 Pr\n0.182034 0.317966 0.366604 Pr\n0.817966 0.682034 0.366604 Pr\n0.317966 0.817966 0.366604 Pr\n0.117274 0.617274 0.405661 Si\n0.617274 0.882726 0.405661 Si\n0.382726 0.117274 0.405661 Si\n0.882726 0.382726 0.405661 Si\n0.579350 0.708737 0.894872 Si\n0.420650 0.291263 0.894872 Si\n0.291263 0.579350 0.894872 Si\n0.708737 0.420650 0.894872 Si\n0.791263 0.920650 0.894872 Si\n0.920650 0.208737 0.894872 Si\n0.079350 0.791263 0.894872 Si\n0.208737 0.079350 0.894872 Si\n0.500000 0.000000 0.431128 N\n0.000000 0.500000 0.431128 N\n0.420831 0.679232 0.005366 N\n0.579169 0.320768 0.005366 N\n0.320768 0.420831 0.005366 N\n0.679232 0.579169 0.005366 N\n0.820768 0.079169 0.005366 N\n0.079169 0.179232 0.005366 N\n0.920831 0.820768 0.005366 N\n0.179232 0.920831 0.005366 N\n0.845625 0.345625 0.060303 N\n0.345625 0.154375 0.060303 N\n0.654375 0.845625 0.060303 N\n0.154375 0.654375 0.060303 N\n0.230161 0.076044 0.542488 N\n0.076044 0.769839 0.542488 N\n0.923956 0.230161 0.542488 N\n0.769839 0.923956 0.542488 N\n0.730161 0.423956 0.542488 N\n0.269839 0.576044 0.542488 N\n0.423956 0.269839 0.542488 N\n0.576044 0.730161 0.542488 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Si",
"N"
],
"chemical_system": "N-Pr-Si",
"density": 4.875668920488229,
"density_atomic": 0.07879131726922958,
"volume": 507.6701518178732,
"volume_molar": 7.6431527847445055,
"formula_full": "Pr6 Si12 N22",
"formula_reduced": "Pr3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -336.33995432,
"energy_per_atom": -8.408498858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.39795432000005,
"band_gap": 2.9903999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.131000Z",
"spacegroup": 100
},
{
"id": "mp-758841",
"created_at": "2022-09-04T14:40:26.121780Z",
"structure_string": "Li8 Cu16 F56\n1.0\n7.059211 0.000000 0.000000\n0.000000 10.570493 0.000000\n0.000000 0.000000 14.352543\nLi Cu F\n8 16 56\ndirect\n0.905888 0.076009 0.489660 Li\n0.034058 0.113698 0.998921 Li\n0.534058 0.386302 0.498921 Li\n0.405888 0.423991 0.989660 Li\n0.905888 0.576009 0.010340 Li\n0.034058 0.613698 0.501079 Li\n0.534058 0.886302 0.001079 Li\n0.405888 0.923991 0.510340 Li\n0.023026 0.033135 0.682942 Cu\n0.561236 0.181235 0.013233 Cu\n0.704987 0.227475 0.821351 Cu\n0.709626 0.235090 0.334109 Cu\n0.209626 0.264910 0.834109 Cu\n0.204987 0.272525 0.321351 Cu\n0.061236 0.318765 0.513233 Cu\n0.523026 0.466865 0.182942 Cu\n0.023026 0.533135 0.817058 Cu\n0.561236 0.681235 0.486767 Cu\n0.704987 0.727475 0.678649 Cu\n0.709626 0.735090 0.165891 Cu\n0.209626 0.764910 0.665891 Cu\n0.204987 0.772525 0.178649 Cu\n0.061236 0.818765 0.986767 Cu\n0.523026 0.966865 0.317058 Cu\n0.375316 0.030254 0.410872 F\n0.483642 0.035147 0.069943 F\n0.738701 0.063019 0.389287 F\n0.625135 0.088518 0.902161 F\n0.184076 0.106245 0.770713 F\n0.795517 0.103332 0.738180 F\n0.593237 0.129097 0.244841 F\n0.251357 0.144577 0.240226 F\n0.810410 0.173222 0.058873 F\n0.107715 0.175508 0.432274 F\n0.001274 0.188784 0.600977 F\n0.287087 0.196820 0.958360 F\n0.956604 0.226236 0.884863 F\n0.950471 0.240333 0.272733 F\n0.450471 0.259667 0.772733 F\n0.456604 0.273764 0.384863 F\n0.787087 0.303180 0.458360 F\n0.501274 0.311216 0.100977 F\n0.607715 0.324492 0.932274 F\n0.310410 0.326778 0.558873 F\n0.751357 0.355423 0.740226 F\n0.093237 0.370903 0.744841 F\n0.295517 0.396668 0.238180 F\n0.684076 0.393755 0.270713 F\n0.125135 0.411482 0.402161 F\n0.238701 0.436981 0.889287 F\n0.983642 0.464853 0.569943 F\n0.875316 0.469746 0.910872 F\n0.375316 0.530254 0.089128 F\n0.483642 0.535147 0.430057 F\n0.738701 0.563019 0.110713 F\n0.625135 0.588518 0.597839 F\n0.184076 0.606245 0.729287 F\n0.795517 0.603332 0.761820 F\n0.593237 0.629097 0.255159 F\n0.251357 0.644577 0.259774 F\n0.810410 0.673222 0.441127 F\n0.107715 0.675508 0.067726 F\n0.001274 0.688784 0.899023 F\n0.287087 0.696820 0.541640 F\n0.956604 0.726236 0.615137 F\n0.950471 0.740333 0.227267 F\n0.450471 0.759667 0.727267 F\n0.456604 0.773764 0.115137 F\n0.787087 0.803180 0.041640 F\n0.501274 0.811216 0.399023 F\n0.607715 0.824492 0.567726 F\n0.310410 0.826778 0.941127 F\n0.751357 0.855423 0.759774 F\n0.093237 0.870903 0.755159 F\n0.295517 0.896668 0.261820 F\n0.684076 0.893755 0.229287 F\n0.125135 0.911482 0.097839 F\n0.238701 0.936981 0.610713 F\n0.983642 0.964853 0.930057 F\n0.875316 0.969746 0.589128 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.312116294485546,
"density_atomic": 0.07469812903866425,
"volume": 1070.9772925984728,
"volume_molar": 8.061970008489638,
"formula_full": "Li8 Cu16 F56",
"formula_reduced": "LiCu2F7",
"formula_anonymous": "AB2C7",
"energy": -336.34189001,
"energy_per_atom": -4.2042736251249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.46989001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4465859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.820000Z",
"spacegroup": 33
},
{
"id": "mp-697787",
"created_at": "2022-09-04T14:41:18.046639Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n6.655720 4.147409 0.000000\n-6.655720 4.147409 0.000000\n0.000000 0.154432 10.588497\nLi Cr P O\n4 4 8 28\ndirect\n0.287320 0.718231 0.499019 Li\n0.712680 0.281769 0.500981 Li\n0.281769 0.712680 0.000981 Li\n0.718231 0.287320 0.999019 Li\n0.310337 0.308051 0.110750 Cr\n0.308051 0.310337 0.610750 Cr\n0.691949 0.689663 0.389250 Cr\n0.689663 0.691949 0.889250 Cr\n0.288266 0.082796 0.369504 P\n0.917204 0.711734 0.130496 P\n0.317184 0.092567 0.866611 P\n0.682816 0.907433 0.133389 P\n0.082796 0.288266 0.869504 P\n0.092567 0.317184 0.366611 P\n0.711734 0.917204 0.630496 P\n0.907433 0.682816 0.633389 P\n0.119488 0.754397 0.119434 O\n0.880512 0.245603 0.880566 O\n0.909954 0.893733 0.618797 O\n0.792373 0.586375 0.018922 O\n0.197211 0.399341 0.240200 O\n0.620350 0.815045 0.756512 O\n0.207627 0.413625 0.981078 O\n0.600659 0.802789 0.259800 O\n0.802789 0.600659 0.759800 O\n0.102285 0.701167 0.622724 O\n0.298833 0.897715 0.877276 O\n0.106267 0.090046 0.881203 O\n0.893733 0.909954 0.118797 O\n0.379650 0.184955 0.243488 O\n0.770706 0.567402 0.522633 O\n0.567402 0.770706 0.022633 O\n0.184955 0.379650 0.743488 O\n0.399341 0.197211 0.740200 O\n0.432598 0.229294 0.977367 O\n0.754397 0.119488 0.619434 O\n0.229294 0.432598 0.477367 O\n0.586375 0.792373 0.518922 O\n0.090046 0.106267 0.381203 O\n0.413625 0.207627 0.481078 O\n0.245603 0.880512 0.380566 O\n0.701167 0.102285 0.122724 O\n0.815045 0.620350 0.256512 O\n0.897715 0.298833 0.377276 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.6460975416023937,
"density_atomic": 0.07526905332454681,
"volume": 584.5695947613398,
"volume_molar": 8.00081905379306,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -336.34501373,
"energy_per_atom": -7.6442048575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.11301373,
"band_gap": 0.4453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9988899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.278000Z",
"spacegroup": 15
},
{
"id": "mp-531376",
"created_at": "2022-09-04T14:48:26.547463Z",
"structure_string": "Li16 Mn12 Cl40\n1.0\n3.758314 6.440287 0.000000\n-3.758314 6.440287 0.000000\n0.000000 4.206951 30.461509\nLi Mn Cl\n16 12 40\ndirect\n0.693335 0.693335 0.900922 Li\n0.968548 0.968548 0.572581 Li\n0.098503 0.098503 0.700157 Li\n0.232720 0.232720 0.824791 Li\n0.368388 0.368388 0.372897 Li\n0.300411 0.300411 0.600072 Li\n0.500056 0.500056 0.500052 Li\n0.631033 0.631033 0.627617 Li\n0.767795 0.767795 0.174343 Li\n0.699814 0.699814 0.400099 Li\n0.899864 0.899864 0.300230 Li\n0.031627 0.031627 0.427171 Li\n0.099879 0.099879 0.201195 Li\n0.295074 0.295074 0.100753 Li\n0.431708 0.431708 0.226697 Li\n0.833689 0.833689 0.023494 Li\n0.501038 0.501038 0.997084 Mn\n0.601280 0.097190 0.699842 Mn\n0.900648 0.900648 0.796485 Mn\n0.693668 0.211055 0.900716 Mn\n0.211055 0.693668 0.900716 Mn\n0.000044 0.500150 0.499951 Mn\n0.500150 0.000044 0.499951 Mn\n0.097190 0.601280 0.699842 Mn\n0.399882 0.900150 0.300139 Mn\n0.900150 0.399882 0.300139 Mn\n0.809329 0.296084 0.101021 Mn\n0.296084 0.809329 0.101021 Mn\n0.355128 0.355128 0.948924 Cl\n0.356075 0.826581 0.949256 Cl\n0.543188 0.543188 0.855031 Cl\n0.826581 0.356075 0.949256 Cl\n0.756909 0.756909 0.747704 Cl\n0.575621 0.039362 0.851037 Cl\n0.946563 0.946563 0.652462 Cl\n0.755643 0.222149 0.748045 Cl\n0.039362 0.575621 0.851037 Cl\n0.854529 0.854529 0.944623 Cl\n0.222149 0.755643 0.748045 Cl\n0.042571 0.042571 0.851223 Cl\n0.157224 0.157224 0.547777 Cl\n0.971360 0.443343 0.652665 Cl\n0.156929 0.628389 0.547451 Cl\n0.252293 0.252293 0.746071 Cl\n0.346497 0.346497 0.453202 Cl\n0.443343 0.971360 0.652665 Cl\n0.628389 0.156929 0.547451 Cl\n0.442657 0.442657 0.652784 Cl\n0.556890 0.556890 0.347770 Cl\n0.371738 0.843402 0.452403 Cl\n0.653810 0.653810 0.546800 Cl\n0.746582 0.746582 0.253563 Cl\n0.556901 0.028931 0.347484 Cl\n0.843402 0.371738 0.452403 Cl\n0.028931 0.556901 0.347484 Cl\n0.843046 0.843046 0.452013 Cl\n0.955033 0.955033 0.148697 Cl\n0.771351 0.243455 0.252190 Cl\n0.243455 0.771351 0.252190 Cl\n0.053568 0.053568 0.346652 Cl\n0.143157 0.143157 0.056003 Cl\n0.957589 0.431785 0.148429 Cl\n0.431785 0.957589 0.148429 Cl\n0.243299 0.243299 0.251943 Cl\n0.174615 0.639970 0.051145 Cl\n0.639970 0.174615 0.051145 Cl\n0.455757 0.455757 0.145453 Cl\n0.643147 0.643147 0.051115 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Cl"
],
"chemical_system": "Cl-Li-Mn",
"density": 2.464351022249488,
"density_atomic": 0.04611362041505812,
"volume": 1474.618548445071,
"volume_molar": 13.059353626533964,
"formula_full": "Li16 Mn12 Cl40",
"formula_reduced": "Li4Mn3Cl10",
"formula_anonymous": "A3B4C10",
"energy": -336.35365072,
"energy_per_atom": -4.946377216470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.7936507200001,
"band_gap": 0.9009999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.559000Z",
"spacegroup": 8
},
{
"id": "mp-759086",
"created_at": "2022-09-04T14:45:58.207492Z",
"structure_string": "Li8 V8 F40\n1.0\n17.847446 0.000000 0.000000\n0.000000 5.490131 0.000000\n0.000000 5.498908 7.839185\nLi V F\n8 8 40\ndirect\n0.304734 0.883051 0.361507 Li\n0.118963 0.517777 0.728078 Li\n0.618963 0.482223 0.771922 Li\n0.804734 0.116949 0.138493 Li\n0.195266 0.883051 0.861507 Li\n0.381037 0.517777 0.228078 Li\n0.881037 0.482223 0.271922 Li\n0.695266 0.116949 0.638493 Li\n0.118338 0.107227 0.136020 V\n0.376580 0.285551 0.957735 V\n0.618338 0.892773 0.363980 V\n0.876580 0.714449 0.542265 V\n0.123420 0.285551 0.457735 V\n0.381662 0.107227 0.636020 V\n0.623420 0.714449 0.042265 V\n0.881662 0.892773 0.863980 V\n0.349889 0.502035 0.519239 F\n0.154420 0.455729 0.571202 F\n0.357263 0.900095 0.165233 F\n0.596458 0.911126 0.156841 F\n0.136942 0.127378 0.931742 F\n0.905174 0.323021 0.747661 F\n0.284580 0.319832 0.871950 F\n0.212474 0.972537 0.226336 F\n0.521809 0.813175 0.415845 F\n0.972814 0.749444 0.481924 F\n0.472814 0.250556 0.018076 F\n0.021809 0.186825 0.084155 F\n0.712474 0.027463 0.273664 F\n0.784580 0.680168 0.628050 F\n0.405174 0.676979 0.752339 F\n0.096458 0.088874 0.343159 F\n0.636942 0.872622 0.568258 F\n0.857263 0.099905 0.334767 F\n0.654420 0.544271 0.928798 F\n0.849889 0.497965 0.980761 F\n0.150111 0.502035 0.019239 F\n0.345580 0.455729 0.071202 F\n0.142737 0.900095 0.665233 F\n0.363058 0.127378 0.431742 F\n0.903542 0.911126 0.656841 F\n0.594826 0.323021 0.247661 F\n0.215420 0.319832 0.371950 F\n0.287526 0.972537 0.726336 F\n0.978191 0.813175 0.915845 F\n0.527186 0.749444 0.981924 F\n0.027186 0.250556 0.518076 F\n0.478191 0.186825 0.584155 F\n0.787526 0.027463 0.773664 F\n0.715420 0.680168 0.128050 F\n0.094826 0.676979 0.252339 F\n0.863058 0.872622 0.068258 F\n0.403542 0.088874 0.843159 F\n0.642737 0.099905 0.834767 F\n0.845580 0.544271 0.428798 F\n0.650111 0.497965 0.480761 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.6438966952242344,
"density_atomic": 0.0729051704165592,
"volume": 768.1211041690472,
"volume_molar": 8.260238232201116,
"formula_full": "Li8 V8 F40",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -336.36457921,
"energy_per_atom": -6.006510343035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.28457921,
"band_gap": 2.2558,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9989222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.227000Z",
"spacegroup": 14
},
{
"id": "mp-23648",
"created_at": "2022-09-04T14:40:26.378722Z",
"structure_string": "Li8 Al6 Si6 Cl2 O24\n1.0\n8.532217 0.000000 0.000000\n0.000000 8.532217 0.000000\n0.000000 0.000000 8.532217\nLi Al Si Cl O\n8 6 6 2 24\ndirect\n0.174273 0.174273 0.174273 Li\n0.674273 0.674273 0.674273 Li\n0.825727 0.174273 0.825727 Li\n0.325727 0.674273 0.325727 Li\n0.325727 0.325727 0.674273 Li\n0.674273 0.325727 0.325727 Li\n0.825727 0.825727 0.174273 Li\n0.174273 0.825727 0.825727 Li\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.250000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.750000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.643833 0.908856 0.632413 O\n0.643833 0.091144 0.367587 O\n0.908856 0.632413 0.643833 O\n0.091144 0.632413 0.356167 O\n0.632413 0.643833 0.908856 O\n0.367587 0.356167 0.908856 O\n0.856167 0.867587 0.408856 O\n0.856167 0.132413 0.591144 O\n0.143833 0.867587 0.591144 O\n0.132413 0.591144 0.856167 O\n0.591144 0.143833 0.867587 O\n0.591144 0.856167 0.132413 O\n0.867587 0.408856 0.856167 O\n0.408856 0.856167 0.867587 O\n0.143833 0.132413 0.408856 O\n0.356167 0.908856 0.367587 O\n0.356167 0.091144 0.632413 O\n0.091144 0.367587 0.643833 O\n0.908856 0.367587 0.356167 O\n0.632413 0.356167 0.091144 O\n0.367587 0.643833 0.091144 O\n0.408856 0.143833 0.132413 O\n0.132413 0.408856 0.143833 O\n0.867587 0.591144 0.143833 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Li-O-Si",
"density": 2.247850376282466,
"density_atomic": 0.07405802989276491,
"volume": 621.1345355339241,
"volume_molar": 8.131651312788073,
"formula_full": "Li8 Al6 Si6 Cl2 O24",
"formula_reduced": "Li4Al3Si3ClO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -336.37037648,
"energy_per_atom": -7.312399488695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.65437648,
"band_gap": 5.2936000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.981000Z",
"spacegroup": 218
}
]
}