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=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=59",
"results": [
{
"id": "mp-1197918",
"created_at": "2022-09-04T14:41:37.243133Z",
"structure_string": "Co14 B48 H12 O92\n1.0\n8.263904 0.000000 0.000000\n0.000000 20.423602 0.000000\n0.000000 0.000000 7.743713\nCo B H O\n14 48 12 92\ndirect\n0.808582 0.068686 0.500000 Co\n0.191418 0.931314 0.500000 Co\n0.308582 0.431314 0.500000 Co\n0.691418 0.568686 0.500000 Co\n0.899566 0.326849 0.500000 Co\n0.100434 0.673151 0.500000 Co\n0.399566 0.173151 0.500000 Co\n0.600434 0.826849 0.500000 Co\n0.596051 0.117727 0.000000 Co\n0.403949 0.882273 0.000000 Co\n0.096051 0.382273 0.000000 Co\n0.903949 0.617727 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.649083 0.429048 0.331121 B\n0.350917 0.570952 0.331121 B\n0.149083 0.070952 0.668879 B\n0.850917 0.929048 0.668879 B\n0.350917 0.570952 0.668879 B\n0.649083 0.429048 0.668879 B\n0.850917 0.929048 0.331121 B\n0.149083 0.070952 0.331121 B\n0.712290 0.322305 0.177787 B\n0.287710 0.677695 0.177787 B\n0.212290 0.177695 0.822213 B\n0.787710 0.822305 0.822213 B\n0.287710 0.677695 0.822213 B\n0.712290 0.322305 0.822213 B\n0.787710 0.822305 0.177787 B\n0.212290 0.177695 0.177787 B\n0.733264 0.207171 0.334022 B\n0.266736 0.792829 0.334022 B\n0.233264 0.292829 0.665978 B\n0.766736 0.707171 0.665978 B\n0.266736 0.792829 0.665978 B\n0.733264 0.207171 0.665978 B\n0.766736 0.707171 0.334022 B\n0.233264 0.292829 0.334022 B\n0.870735 0.491631 0.168866 B\n0.129265 0.508369 0.168866 B\n0.370735 0.008369 0.831134 B\n0.629265 0.991631 0.831134 B\n0.129265 0.508369 0.831134 B\n0.870735 0.491631 0.831134 B\n0.629265 0.991631 0.168866 B\n0.370735 0.008369 0.168866 B\n0.922006 0.130882 0.168239 B\n0.077994 0.869118 0.168239 B\n0.422006 0.369118 0.831761 B\n0.577994 0.630882 0.831761 B\n0.077994 0.869118 0.831761 B\n0.922006 0.130882 0.831761 B\n0.577994 0.630882 0.168239 B\n0.422006 0.369118 0.168239 B\n0.982420 0.260140 0.166913 B\n0.017580 0.739860 0.166913 B\n0.482420 0.239860 0.833087 B\n0.517580 0.760140 0.833087 B\n0.017580 0.739860 0.833087 B\n0.982420 0.260140 0.833087 B\n0.517580 0.760140 0.166913 B\n0.482420 0.239860 0.166913 B\n0.518341 0.068481 0.388679 H\n0.481659 0.931519 0.388679 H\n0.018341 0.431519 0.611321 H\n0.981659 0.568481 0.611321 H\n0.481659 0.931519 0.611321 H\n0.518341 0.068481 0.611321 H\n0.981659 0.568481 0.388679 H\n0.018341 0.431519 0.388679 H\n0.749285 0.400465 0.000000 H\n0.250715 0.599535 0.000000 H\n0.249285 0.099535 0.000000 H\n0.750715 0.900465 0.000000 H\n0.522213 0.426923 0.191899 O\n0.477787 0.573077 0.191899 O\n0.022213 0.073077 0.808101 O\n0.977787 0.926923 0.808101 O\n0.477787 0.573077 0.808101 O\n0.522213 0.426923 0.808101 O\n0.977787 0.926923 0.191899 O\n0.022213 0.073077 0.191899 O\n0.524232 0.052387 0.181276 O\n0.475768 0.947613 0.181276 O\n0.024232 0.447613 0.818724 O\n0.975768 0.552387 0.818724 O\n0.475768 0.947613 0.818724 O\n0.524232 0.052387 0.818724 O\n0.975768 0.552387 0.181276 O\n0.024232 0.447613 0.181276 O\n0.537269 0.309047 0.171188 O\n0.462731 0.690953 0.171188 O\n0.037269 0.190953 0.828812 O\n0.962731 0.809047 0.828812 O\n0.462731 0.690953 0.828812 O\n0.537269 0.309047 0.828812 O\n0.962731 0.809047 0.171188 O\n0.037269 0.190953 0.171188 O\n0.558528 0.204073 0.303736 O\n0.441472 0.795927 0.303736 O\n0.058528 0.295927 0.696264 O\n0.941472 0.704073 0.696264 O\n0.441472 0.795927 0.696264 O\n0.558528 0.204073 0.696264 O\n0.941472 0.704073 0.303736 O\n0.058528 0.295927 0.303736 O\n0.751020 0.367468 0.310150 O\n0.248980 0.632532 0.310150 O\n0.251020 0.132532 0.689850 O\n0.748980 0.867468 0.689850 O\n0.248980 0.632532 0.689850 O\n0.751020 0.367468 0.689850 O\n0.748980 0.867468 0.310150 O\n0.251020 0.132532 0.310150 O\n0.756847 0.486440 0.309709 O\n0.243153 0.513560 0.309709 O\n0.256847 0.013560 0.690291 O\n0.743153 0.986440 0.690291 O\n0.243153 0.513560 0.690291 O\n0.756847 0.486440 0.690291 O\n0.743153 0.986440 0.309709 O\n0.256847 0.013560 0.309709 O\n0.800741 0.258309 0.196108 O\n0.199259 0.741691 0.196108 O\n0.300741 0.241691 0.803892 O\n0.699259 0.758309 0.803892 O\n0.199259 0.741691 0.803892 O\n0.800741 0.258309 0.803892 O\n0.699259 0.758309 0.196108 O\n0.300741 0.241691 0.196108 O\n0.806777 0.142684 0.304976 O\n0.193223 0.857316 0.304976 O\n0.306777 0.357316 0.695024 O\n0.693223 0.642684 0.695024 O\n0.193223 0.857316 0.695024 O\n0.806777 0.142684 0.695024 O\n0.693223 0.642684 0.304976 O\n0.306777 0.357316 0.304976 O\n0.552525 0.089724 0.500000 O\n0.447475 0.910276 0.500000 O\n0.052525 0.410276 0.500000 O\n0.947475 0.589724 0.500000 O\n0.567087 0.431087 0.500000 O\n0.432913 0.568913 0.500000 O\n0.067087 0.068913 0.500000 O\n0.932913 0.931087 0.500000 O\n0.775044 0.235359 0.500000 O\n0.224956 0.764641 0.500000 O\n0.275044 0.264641 0.500000 O\n0.724956 0.735359 0.500000 O\n0.521930 0.210905 0.000000 O\n0.478070 0.789095 0.000000 O\n0.021930 0.289095 0.000000 O\n0.978070 0.710905 0.000000 O\n0.758383 0.351308 0.000000 O\n0.241617 0.648692 0.000000 O\n0.258383 0.148692 0.000000 O\n0.741617 0.851308 0.000000 O\n0.788202 0.483451 0.000000 O\n0.211798 0.516549 0.000000 O\n0.288202 0.016549 0.000000 O\n0.711798 0.983451 0.000000 O\n0.838683 0.128761 0.000000 O\n0.161317 0.871239 0.000000 O\n0.338683 0.371239 0.000000 O\n0.661317 0.628761 0.000000 O\n",
"nsites": 166,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 3.5930783746649677,
"density_atomic": 0.12701097131458203,
"volume": 1306.9737069315813,
"volume_molar": 4.741433513711428,
"formula_full": "Co14 B48 H12 O92",
"formula_reduced": "Co7B24(H3O23)2",
"formula_anonymous": "A6B7C24D46",
"energy": -1315.13622696,
"energy_per_atom": -7.922507391325301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1229.00022696,
"band_gap": 2.9523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0768538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.257000Z",
"spacegroup": 55
},
{
"id": "mp-1217882",
"created_at": "2022-09-04T14:41:20.109980Z",
"structure_string": "V1 Si3 Bi61 O100\n1.0\n-0.000000 10.317345 -10.317345\n10.317345 10.317345 -0.000000\n15.468889 -5.151543 -5.151543\nV Si Bi O\n1 3 61 100\ndirect\n0.599911 0.800177 0.799734 V\n0.200310 0.599380 0.600930 Si\n0.399949 0.200101 0.199848 Si\n0.799883 0.400235 0.399648 Si\n0.999920 0.000159 0.999761 Bi\n0.003063 0.490414 0.349040 Bi\n0.203451 0.090129 0.947765 Bi\n0.401737 0.690477 0.550519 Bi\n0.600534 0.290327 0.151096 Bi\n0.803460 0.893139 0.748663 Bi\n0.825655 0.687586 0.993634 Bi\n0.020711 0.291063 0.590196 Bi\n0.221866 0.885782 0.195445 Bi\n0.421100 0.489329 0.792018 Bi\n0.622337 0.090518 0.389208 Bi\n0.384580 0.424080 0.263033 Bi\n0.584319 0.025952 0.864243 Bi\n0.785919 0.621211 0.462204 Bi\n0.980590 0.227109 0.061623 Bi\n0.184162 0.824145 0.661814 Bi\n0.389729 0.720076 0.864243 Bi\n0.592870 0.323715 0.462204 Bi\n0.792302 0.918966 0.061623 Bi\n0.991693 0.522348 0.661814 Bi\n0.191340 0.121547 0.263033 Bi\n0.109139 0.449439 0.151096 Bi\n0.303401 0.054797 0.748663 Bi\n0.506523 0.654023 0.349040 Bi\n0.706421 0.255686 0.947765 Bi\n0.907786 0.851218 0.550519 Bi\n0.089570 0.629082 0.792018 Bi\n0.287145 0.233129 0.389208 Bi\n0.486758 0.832021 0.993634 Bi\n0.688225 0.430516 0.590196 Bi\n0.892352 0.026421 0.195445 Bi\n0.325578 0.488146 0.996943 Bi\n0.524753 0.094368 0.591268 Bi\n0.724789 0.690190 0.196592 Bi\n0.924408 0.293432 0.796907 Bi\n0.125621 0.889464 0.397687 Bi\n0.585021 0.528197 0.196592 Bi\n0.782160 0.127501 0.796907 Bi\n0.984915 0.727934 0.397687 Bi\n0.186276 0.328634 0.996943 Bi\n0.380880 0.933485 0.591268 Bi\n0.287151 0.587228 0.397687 Bi\n0.485089 0.189333 0.996943 Bi\n0.685636 0.789612 0.591268 Bi\n0.886782 0.388429 0.196592 Bi\n0.090339 0.985252 0.796907 Bi\n0.081227 0.696907 0.195445 Bi\n0.281347 0.297552 0.792018 Bi\n0.479725 0.897938 0.389208 Bi\n0.681221 0.493124 0.993634 Bi\n0.881259 0.098029 0.590196 Bi\n0.288732 0.730679 0.061623 Bi\n0.485959 0.329878 0.661814 Bi\n0.687113 0.928307 0.263033 Bi\n0.890195 0.525486 0.864243 Bi\n0.083415 0.130666 0.462204 Bi\n0.037893 0.758656 0.947765 Bi\n0.240996 0.357267 0.550519 Bi\n0.441423 0.958043 0.151096 Bi\n0.641802 0.554738 0.748663 Bi\n0.839454 0.157483 0.349040 Bi\n0.058514 0.267465 0.148229 O\n0.654331 0.065924 0.949998 O\n0.256561 0.865472 0.748913 O\n0.856625 0.666433 0.547402 O\n0.457841 0.465966 0.347876 O\n0.671008 0.395471 0.157207 O\n0.273446 0.195660 0.958024 O\n0.868439 0.999604 0.752886 O\n0.469640 0.796439 0.556421 O\n0.070817 0.595806 0.357360 O\n0.567707 0.484588 0.842007 O\n0.166622 0.285723 0.642267 O\n0.766561 0.085788 0.442315 O\n0.368253 0.886543 0.244392 O\n0.969940 0.680523 0.042955 O\n0.547655 0.524355 0.642267 O\n0.147652 0.324246 0.442315 O\n0.745205 0.123861 0.244392 O\n0.349537 0.926986 0.042955 O\n0.947705 0.725700 0.842007 O\n0.877967 0.507648 0.748913 O\n0.476943 0.309222 0.547402 O\n0.076193 0.109965 0.347876 O\n0.674021 0.910285 0.148229 O\n0.279746 0.704333 0.949998 O\n0.530894 0.315422 0.958024 O\n0.131957 0.115553 0.752886 O\n0.733922 0.913219 0.556421 O\n0.333377 0.713457 0.357360 O\n0.933521 0.513801 0.157207 O\n0.842205 0.431832 0.052973 O\n0.442766 0.232954 0.852689 O\n0.042089 0.035536 0.649530 O\n0.641090 0.835020 0.450858 O\n0.244594 0.626682 0.256062 O\n0.922375 0.392559 0.649530 O\n0.523890 0.190233 0.450858 O\n0.128724 0.988532 0.256062 O\n0.725963 0.789231 0.052973 O\n0.324281 0.590077 0.852689 O\n0.085643 0.471591 0.852689 O\n0.685066 0.272845 0.649530 O\n0.285877 0.073032 0.450858 O\n0.882744 0.872662 0.256062 O\n0.484805 0.672990 0.052973 O\n0.752490 0.379071 0.752886 O\n0.352859 0.177501 0.556421 O\n0.953166 0.976017 0.357360 O\n0.552678 0.776314 0.157207 O\n0.153684 0.572870 0.958024 O\n0.723477 0.306582 0.042955 O\n0.326595 0.105698 0.842007 O\n0.927990 0.905388 0.642267 O\n0.528102 0.705337 0.442315 O\n0.130935 0.500813 0.244392 O\n0.015921 0.329748 0.949998 O\n0.614385 0.129054 0.748913 O\n0.213835 0.929541 0.547402 O\n0.813842 0.728317 0.347876 O\n0.415694 0.525792 0.148229 O\n0.149159 0.074299 0.074915 O\n0.753908 0.876958 0.876849 O\n0.357084 0.678629 0.678807 O\n0.958027 0.479762 0.477388 O\n0.557969 0.278742 0.279816 O\n0.163289 0.278152 0.279816 O\n0.776543 0.074243 0.074915 O\n0.369135 0.877059 0.876849 O\n0.964287 0.678277 0.678807 O\n0.562210 0.480639 0.477388 O\n0.320759 0.358481 0.962278 O\n0.925496 0.149008 0.776488 O\n0.521806 0.956387 0.565419 O\n0.122570 0.754860 0.367710 O\n0.721398 0.557203 0.164195 O\n0.753807 0.492285 0.876849 O\n0.357436 0.285480 0.678807 O\n0.957151 0.084822 0.477388 O\n0.558559 0.883473 0.279816 O\n0.149214 0.701627 0.074915 O\n0.325749 0.162179 0.162209 O\n0.898773 0.949634 0.949163 O\n0.521472 0.761101 0.760364 O\n0.125386 0.561774 0.563782 O\n0.724518 0.363153 0.362401 O\n0.512072 0.163540 0.162209 O\n0.151593 0.949610 0.949163 O\n0.717427 0.761108 0.760364 O\n0.312840 0.561604 0.563782 O\n0.912329 0.362116 0.362401 O\n0.639156 0.721689 0.917467 O\n0.237804 0.524392 0.713412 O\n0.837326 0.325348 0.511978 O\n0.437369 0.125263 0.312106 O\n0.050384 0.899231 0.151153 O\n0.898797 0.202430 0.949163 O\n0.521465 0.957063 0.760364 O\n0.125556 0.749058 0.563782 O\n0.725554 0.549928 0.362401 O\n0.324388 0.349863 0.162209 O\n",
"nsites": 165,
"nelements": 4,
"elements": [
"V",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si-V",
"density": 8.76642039265193,
"density_atomic": 0.0601451118205178,
"volume": 2743.365088294876,
"volume_molar": 10.012685283503982,
"formula_full": "V1 Si3 Bi61 O100",
"formula_reduced": "VSi3Bi61O100",
"formula_anonymous": "AB3C61D100",
"energy": -1044.87435083,
"energy_per_atom": -6.33257182321212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -974.47435083,
"band_gap": 1.998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.186000Z",
"spacegroup": 146
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
"structure_string": "Ba12 Zn12 B42 Pb6 O93\n1.0\n3.592499 -6.222392 0.000000\n3.592499 6.222392 0.000000\n0.000000 0.000000 47.828570\nBa Zn B Pb O\n12 12 42 6 93\ndirect\n0.076661 0.240963 0.222893 Ba\n0.759037 0.835698 0.889560 Ba\n0.164302 0.923339 0.556227 Ba\n0.730972 0.812911 0.358781 Ba\n0.187089 0.918061 0.025448 Ba\n0.081939 0.269028 0.692115 Ba\n0.487056 0.238347 0.412973 Ba\n0.761653 0.248709 0.079639 Ba\n0.751291 0.512944 0.746306 Ba\n0.410093 0.814182 0.276340 Ba\n0.185818 0.595911 0.943007 Ba\n0.404089 0.589907 0.609673 Ba\n0.400816 0.144986 0.334427 Zn\n0.855014 0.255829 0.001094 Zn\n0.744171 0.599184 0.667760 Zn\n0.814564 0.902366 0.432015 Zn\n0.097634 0.912199 0.098681 Zn\n0.087801 0.185436 0.765348 Zn\n0.397441 0.889197 0.202798 Zn\n0.110803 0.508244 0.869465 Zn\n0.491756 0.602559 0.536132 Zn\n0.075049 0.144185 0.300715 Zn\n0.855815 0.930864 0.967382 Zn\n0.069136 0.924951 0.634049 Zn\n0.679956 0.730015 0.219462 B\n0.269985 0.949941 0.886128 B\n0.050059 0.320044 0.552795 B\n0.781407 0.676460 0.286368 B\n0.323540 0.104947 0.953034 B\n0.895053 0.218593 0.619701 B\n0.105596 0.288380 0.360599 B\n0.711620 0.817216 0.027266 B\n0.182784 0.894404 0.693932 B\n0.107251 0.333870 0.415330 B\n0.666130 0.773381 0.081996 B\n0.226619 0.892749 0.748663 B\n0.513638 0.290016 0.273859 B\n0.709984 0.223622 0.940525 B\n0.776378 0.486362 0.607192 B\n0.947829 0.614553 0.221697 B\n0.385447 0.333276 0.888364 B\n0.666724 0.052171 0.555031 B\n0.223200 0.674989 0.348202 B\n0.325011 0.548211 0.014868 B\n0.451789 0.776800 0.681535 B\n0.377448 0.733535 0.414734 B\n0.266465 0.643913 0.081401 B\n0.356087 0.622552 0.748068 B\n0.993947 0.619812 0.413835 B\n0.380188 0.374136 0.080502 B\n0.625864 0.006053 0.747169 B\n0.550410 0.329812 0.219286 B\n0.670188 0.220598 0.885953 B\n0.779402 0.449590 0.552620 B\n0.908933 0.418196 0.282037 B\n0.581804 0.490738 0.948703 B\n0.509262 0.091067 0.615370 B\n0.388545 0.040961 0.482755 B\n0.959039 0.347584 0.149422 B\n0.652416 0.611455 0.816089 B\n0.839153 0.417229 0.353316 B\n0.582771 0.421924 0.019983 B\n0.578076 0.160847 0.686650 B\n0.213963 0.758742 0.148921 B\n0.241258 0.455221 0.815587 B\n0.544779 0.786037 0.482254 B\n0.134973 0.240487 0.485064 Pb\n0.759513 0.894486 0.151731 Pb\n0.105514 0.865027 0.818397 Pb\n0.848710 0.560662 0.485965 Pb\n0.439338 0.288048 0.152632 Pb\n0.711952 0.151290 0.819299 Pb\n0.884524 0.254607 0.354012 O\n0.745393 0.629917 0.020678 O\n0.370083 0.115476 0.687345 O\n0.155640 0.662102 0.224200 O\n0.337898 0.493538 0.890867 O\n0.506462 0.844360 0.557533 O\n0.831722 0.665393 0.413396 O\n0.334607 0.166329 0.080063 O\n0.833671 0.168278 0.746729 O\n0.440121 0.220987 0.244983 O\n0.779013 0.219134 0.911650 O\n0.780866 0.559879 0.578317 O\n0.067855 0.182553 0.438365 O\n0.817447 0.885302 0.105032 O\n0.114698 0.932145 0.771698 O\n0.432321 0.175483 0.196442 O\n0.824517 0.256837 0.863109 O\n0.743163 0.567679 0.529776 O\n0.634861 0.384136 0.355121 O\n0.615864 0.250725 0.021788 O\n0.749275 0.365139 0.688454 O\n0.109379 0.222543 0.389693 O\n0.777457 0.886837 0.056359 O\n0.113163 0.890621 0.723026 O\n0.579570 0.900255 0.410238 O\n0.099745 0.679315 0.076905 O\n0.320685 0.420430 0.743572 O\n0.785646 0.403513 0.219034 O\n0.596487 0.382132 0.885701 O\n0.617868 0.214354 0.552368 O\n0.646575 0.899942 0.222113 O\n0.100058 0.746632 0.888779 O\n0.253368 0.353425 0.555446 O\n0.081284 0.386486 0.280749 O\n0.613514 0.694798 0.947415 O\n0.305202 0.918716 0.614082 O\n0.386699 0.865531 0.338708 O\n0.134469 0.521167 0.005374 O\n0.478833 0.613301 0.672041 O\n0.328507 0.526810 0.420195 O\n0.473190 0.801697 0.086862 O\n0.198303 0.671493 0.753529 O\n0.578266 0.520410 0.278284 O\n0.479590 0.057856 0.944950 O\n0.942144 0.421734 0.611617 O\n0.129351 0.142059 0.341909 O\n0.857941 0.987293 0.008576 O\n0.012707 0.870649 0.675243 O\n0.346039 0.145833 0.292979 O\n0.854167 0.200206 0.959646 O\n0.799794 0.653961 0.626313 O\n0.896478 0.779914 0.221805 O\n0.220086 0.116564 0.888472 O\n0.883436 0.103522 0.555139 O\n0.729666 0.791598 0.472172 O\n0.208402 0.938068 0.138838 O\n0.061932 0.270334 0.805505 O\n0.807733 0.867598 0.295502 O\n0.132402 0.940135 0.962168 O\n0.059865 0.192267 0.628835 O\n0.952255 0.632437 0.285129 O\n0.367563 0.319818 0.951795 O\n0.680182 0.047745 0.618462 O\n0.451803 0.248000 0.473368 O\n0.752000 0.203803 0.140035 O\n0.796197 0.548197 0.806702 O\n0.196551 0.927130 0.496791 O\n0.072870 0.269422 0.163458 O\n0.730578 0.803449 0.830125 O\n0.945220 0.407974 0.414783 O\n0.592026 0.537246 0.081450 O\n0.462754 0.054780 0.748117 O\n0.009266 0.632517 0.350710 O\n0.367483 0.376749 0.017376 O\n0.623251 0.990734 0.684043 O\n0.521977 0.522959 0.214199 O\n0.477041 0.999018 0.880866 O\n0.000982 0.478023 0.547533 O\n0.701708 0.255771 0.279950 O\n0.744229 0.445937 0.946616 O\n0.554063 0.298292 0.613283 O\n0.379945 0.772464 0.164311 O\n0.227536 0.607480 0.830978 O\n0.392520 0.620055 0.497644 O\n0.210610 0.784645 0.413655 O\n0.215355 0.425965 0.080322 O\n0.574035 0.789390 0.746989 O\n0.271054 0.517983 0.355495 O\n0.482017 0.753071 0.022161 O\n0.246929 0.728946 0.688828 O\n0.532623 0.969890 0.475760 O\n0.030110 0.562732 0.142426 O\n0.437268 0.467377 0.809093 O\n",
"nsites": 165,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb-Zn",
"density": 4.362770521112034,
"density_atomic": 0.07716360849025773,
"volume": 2138.313684757654,
"volume_molar": 7.804379393118095,
"formula_full": "Ba12 Zn12 B42 Pb6 O93",
"formula_reduced": "Ba4Zn4B14Pb2O31",
"formula_anonymous": "A2B4C4D14E31",
"energy": -1254.9432065,
"energy_per_atom": -7.6057164030303035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.0522065,
"band_gap": 3.6828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0145373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.867000Z",
"spacegroup": 145
},
{
"id": "mp-722502",
"created_at": "2022-09-04T14:42:57.098610Z",
"structure_string": "Li6 P22 H102 N34\n1.0\n11.990241 0.000000 0.000000\n-2.109305 -12.406078 0.000000\n-2.158750 0.358623 -12.405838\nLi P H N\n6 22 102 34\ndirect\n0.746067 0.978124 0.239503 Li\n0.253933 0.021876 0.760497 Li\n0.873748 0.391941 0.284015 Li\n0.126252 0.608059 0.715985 Li\n0.781551 0.746852 0.915004 Li\n0.218449 0.253148 0.084996 Li\n0.738021 0.236108 0.577703 P\n0.261979 0.763892 0.422297 P\n0.593244 0.311437 0.780441 P\n0.406756 0.688563 0.219559 P\n0.705702 0.068804 0.802478 P\n0.294298 0.931196 0.197522 P\n0.755350 0.419705 0.760050 P\n0.244650 0.580295 0.239950 P\n0.898958 0.214674 0.688789 P\n0.101042 0.785326 0.311211 P\n0.783139 0.195395 0.929522 P\n0.216861 0.804605 0.070478 P\n0.885427 0.315693 0.832954 P\n0.114573 0.684307 0.167046 P\n0.856408 0.047921 0.734746 P\n0.143592 0.952079 0.265254 P\n0.747696 0.409698 0.587064 P\n0.252304 0.590302 0.412936 P\n0.606203 0.166305 0.680032 P\n0.393797 0.833695 0.319968 P\n0.633637 0.266295 0.947450 P\n0.366363 0.733705 0.052550 P\n0.890939 0.938019 0.926946 H\n0.109061 0.061981 0.073054 H\n0.963474 0.878003 0.025996 H\n0.036526 0.121997 0.974004 H\n0.850229 0.926439 0.044221 H\n0.149771 0.073561 0.955779 H\n0.999412 0.463020 0.136991 H\n0.000588 0.536980 0.863009 H\n0.981993 0.330950 0.130084 H\n0.018007 0.669050 0.869916 H\n0.875607 0.391853 0.079494 H\n0.124393 0.608147 0.920506 H\n0.868022 0.134548 0.152113 H\n0.131978 0.865452 0.847887 H\n0.911149 0.139905 0.284788 H\n0.088851 0.860095 0.715212 H\n0.957992 0.056442 0.209908 H\n0.042008 0.943558 0.790092 H\n0.737392 0.788438 0.156303 H\n0.262608 0.211562 0.843697 H\n0.860876 0.806812 0.239866 H\n0.139124 0.193188 0.760134 H\n0.739533 0.776620 0.284673 H\n0.260467 0.223380 0.715327 H\n0.949183 0.382490 0.484138 H\n0.050817 0.617510 0.515862 H\n0.014617 0.297225 0.429558 H\n0.985383 0.702775 0.570442 H\n0.055045 0.429581 0.419100 H\n0.944955 0.570419 0.580900 H\n0.545360 0.925567 0.111827 H\n0.454640 0.074433 0.888173 H\n0.573058 0.057151 0.124623 H\n0.426942 0.942849 0.875377 H\n0.637339 0.997543 0.045385 H\n0.362661 0.002457 0.954615 H\n0.873745 0.756235 0.724807 H\n0.126255 0.243765 0.275193 H\n0.774758 0.650757 0.732204 H\n0.225242 0.349243 0.267796 H\n0.739552 0.771319 0.711739 H\n0.260448 0.228681 0.288261 H\n0.750720 0.601355 0.056032 H\n0.249280 0.398645 0.943968 H\n0.888394 0.620657 0.049862 H\n0.111606 0.379343 0.950138 H\n0.794076 0.545352 0.956928 H\n0.205924 0.454648 0.043072 H\n0.904680 0.603899 0.305126 H\n0.095320 0.396101 0.694874 H\n0.806992 0.552557 0.376848 H\n0.193008 0.447443 0.623152 H\n0.771812 0.549987 0.244504 H\n0.228188 0.450013 0.755496 H\n0.710652 0.219735 0.314212 H\n0.289348 0.780265 0.685788 H\n0.661753 0.332064 0.284065 H\n0.338247 0.667936 0.715935 H\n0.689719 0.258121 0.187038 H\n0.310281 0.741879 0.812962 H\n0.610686 0.985313 0.383706 H\n0.389314 0.014687 0.616294 H\n0.732978 0.064220 0.432867 H\n0.267022 0.935780 0.567133 H\n0.724089 0.933399 0.430336 H\n0.275911 0.066601 0.569664 H\n0.556162 0.759159 0.945449 H\n0.443838 0.240841 0.054551 H\n0.618239 0.850717 0.870567 H\n0.381761 0.149283 0.129433 H\n0.567479 0.727067 0.822385 H\n0.432521 0.272933 0.177615 H\n0.468445 0.336856 0.358829 H\n0.531555 0.663144 0.641171 H\n0.570161 0.434437 0.413141 H\n0.429839 0.565563 0.586859 H\n0.454817 0.463594 0.337100 H\n0.545183 0.536406 0.662900 H\n0.617959 0.675453 0.374430 H\n0.382041 0.324547 0.625570 H\n0.636302 0.711125 0.502069 H\n0.363698 0.288875 0.497931 H\n0.744088 0.735112 0.436933 H\n0.255912 0.264888 0.563067 H\n0.519841 0.857501 0.662103 H\n0.480159 0.142499 0.337897 H\n0.633068 0.915324 0.615592 H\n0.366932 0.084676 0.384408 H\n0.522338 0.847349 0.533071 H\n0.477662 0.152651 0.466929 H\n0.914509 0.918166 0.583135 H\n0.085491 0.081834 0.416865 H\n0.859102 0.810291 0.507791 H\n0.140898 0.189709 0.492209 H\n0.972698 0.887168 0.477983 H\n0.027302 0.112832 0.522017 H\n0.580718 0.463049 0.205400 H\n0.419282 0.536951 0.794600 H\n0.563458 0.579361 0.155058 H\n0.436542 0.420639 0.844942 H\n0.583862 0.483602 0.075432 H\n0.416138 0.516398 0.924568 H\n0.882241 0.885759 0.988978 N\n0.117759 0.114241 0.011022 N\n0.941898 0.394194 0.143269 N\n0.058102 0.605806 0.856731 N\n0.886701 0.089085 0.218108 N\n0.113299 0.910915 0.781892 N\n0.778400 0.822037 0.229673 N\n0.221600 0.177963 0.770327 N\n0.985478 0.369198 0.418352 N\n0.014522 0.630802 0.581648 N\n0.611008 0.990875 0.118695 N\n0.388992 0.009125 0.881305 N\n0.799485 0.730998 0.754164 N\n0.200515 0.269002 0.245836 N\n0.808096 0.614773 0.003796 N\n0.191904 0.385227 0.996204 N\n0.837437 0.542310 0.306974 N\n0.162563 0.457690 0.693026 N\n0.717849 0.284590 0.265517 N\n0.282151 0.715410 0.734483 N\n0.698235 0.995901 0.386222 N\n0.301765 0.004099 0.613778 N\n0.610334 0.770800 0.890138 N\n0.389666 0.229200 0.109862 N\n0.512267 0.410931 0.343649 N\n0.487733 0.589069 0.656351 N\n0.673747 0.679147 0.445565 N\n0.326253 0.320853 0.554435 N\n0.571885 0.846685 0.607984 N\n0.428115 0.153315 0.392016 N\n0.935433 0.856505 0.540860 N\n0.064567 0.143495 0.459140 N\n0.609508 0.518077 0.151115 N\n0.390492 0.481923 0.848885 N\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Li",
"P",
"H",
"N"
],
"chemical_system": "H-Li-N-P",
"density": 1.1716747214622172,
"density_atomic": 0.08887002915430599,
"volume": 1845.3915404398601,
"volume_molar": 6.776346106001262,
"formula_full": "Li6 P22 H102 N34",
"formula_reduced": "Li3P11(H3N)17",
"formula_anonymous": "A3B11C17D51",
"energy": -827.93645424,
"energy_per_atom": -5.048393013658536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.66245424,
"band_gap": 1.9668,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.585000Z",
"spacegroup": 2
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
"structure_string": "Rb56 Si40 O68\n1.0\n8.000233 0.000000 0.000000\n0.000000 14.730443 0.000000\n0.000000 6.954067 32.231335\nRb Si O\n56 40 68\ndirect\n0.946438 0.204049 0.742495 Rb\n0.402340 0.420937 0.287667 Rb\n0.361448 0.799440 0.639311 Rb\n0.030604 0.177936 0.628549 Rb\n0.136668 0.574024 0.215341 Rb\n0.097660 0.920937 0.787667 Rb\n0.861448 0.700560 0.860689 Rb\n0.098715 0.209040 0.855418 Rb\n0.401285 0.709040 0.355418 Rb\n0.011037 0.705512 0.741866 Rb\n0.632300 0.856559 0.527756 Rb\n0.457358 0.050999 0.933876 Rb\n0.902340 0.079063 0.212333 Rb\n0.509756 0.491755 0.066359 Rb\n0.363332 0.074024 0.715341 Rb\n0.597660 0.579063 0.712333 Rb\n0.629317 0.626622 0.467063 Rb\n0.490244 0.508245 0.933641 Rb\n0.870683 0.126622 0.967063 Rb\n0.042642 0.550999 0.433876 Rb\n0.444976 0.552520 0.609852 Rb\n0.598715 0.290960 0.644582 Rb\n0.370683 0.373378 0.532937 Rb\n0.947907 0.680536 0.615614 Rb\n0.129317 0.873378 0.032937 Rb\n0.469396 0.677936 0.128549 Rb\n0.132300 0.643441 0.972244 Rb\n0.553562 0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 O\n0.979261 0.004247 0.698936 O\n0.209174 0.382827 0.817264 O\n0.262228 0.252730 0.684769 O\n0.971969 0.864139 0.657716 O\n0.814393 0.434520 0.179805 O\n0.747298 0.877979 0.828627 O\n0.297016 0.247305 0.322161 O\n0.235687 0.114444 0.790491 O\n0.252702 0.122021 0.171373 O\n0.273481 0.000182 0.867914 O\n0.290826 0.882827 0.317264 O\n0.772974 0.119553 0.888034 O\n0.276470 0.434668 0.685831 O\n0.206594 0.614251 0.894250 O\n0.272974 0.380447 0.611966 O\n0.223530 0.934668 0.185831 O\n0.303393 0.502398 0.137013 O\n0.727026 0.619553 0.388034 O\n0.471969 0.635861 0.842284 O\n0.709174 0.117173 0.682736 O\n0.479261 0.495753 0.801064 O\n0.777029 0.125031 0.288976 O\n0.995889 0.363195 0.660188 O\n0.702984 0.752695 0.677839 O\n0.196607 0.002398 0.637013 O\n0.776470 0.065332 0.814169 O\n0.276752 0.019066 0.248513 O\n0.776752 0.480934 0.251487 O\n0.314393 0.065480 0.320195 O\n0.226519 0.500182 0.367914 O\n0.528031 0.364139 0.157716 O\n0.723530 0.565332 0.314169 O\n0.293406 0.114251 0.394250 O\n0.021328 0.488153 0.304140 O\n0.797016 0.252695 0.177839 O\n0.504111 0.863195 0.160188 O\n0.726519 0.999818 0.132086 O\n0.202984 0.747305 0.822161 O\n0.227026 0.880447 0.111966 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
"energy_per_atom": -5.897217369207317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.42764855,
"band_gap": 1.4386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
"id": "mp-1200370",
"created_at": "2022-09-04T14:44:11.626150Z",
"structure_string": "Mg4 B24 H112 C16 O8\n1.0\n7.348791 0.000000 0.000000\n0.000000 14.626160 0.000000\n0.000000 0.000000 16.674819\nMg B H C O\n4 24 112 16 8\ndirect\n0.711165 0.538391 0.611196 Mg\n0.288835 0.461609 0.111196 Mg\n0.711165 0.961609 0.111196 Mg\n0.288835 0.038391 0.611196 Mg\n0.677770 0.688331 0.532141 B\n0.322230 0.311669 0.032141 B\n0.677770 0.811669 0.032141 B\n0.322230 0.188331 0.532141 B\n0.472422 0.623944 0.526298 B\n0.527578 0.376056 0.026298 B\n0.472422 0.876056 0.026298 B\n0.527578 0.123944 0.526298 B\n0.586535 0.658367 0.436044 B\n0.413465 0.341633 0.936044 B\n0.586535 0.841633 0.936044 B\n0.413465 0.158367 0.436044 B\n0.937697 0.562042 0.726907 B\n0.062303 0.437958 0.226907 B\n0.937697 0.937958 0.226907 B\n0.062303 0.062042 0.726907 B\n0.719427 0.604837 0.753407 B\n0.280573 0.395163 0.253407 B\n0.719427 0.895163 0.253407 B\n0.280573 0.104837 0.753407 B\n0.914208 0.678394 0.760171 B\n0.085792 0.321606 0.260171 B\n0.914208 0.821606 0.260171 B\n0.085792 0.178394 0.760171 B\n0.812498 0.647995 0.557691 H\n0.187502 0.352005 0.057691 H\n0.812498 0.852005 0.057691 H\n0.187502 0.147995 0.557691 H\n0.655230 0.761541 0.563493 H\n0.344770 0.238459 0.063493 H\n0.655230 0.738459 0.063493 H\n0.344770 0.261541 0.563493 H\n0.743289 0.707880 0.463951 H\n0.256711 0.292120 0.963951 H\n0.743289 0.792120 0.963951 H\n0.256711 0.207880 0.463951 H\n0.480612 0.543827 0.548417 H\n0.519388 0.456173 0.048417 H\n0.480612 0.956173 0.048417 H\n0.519388 0.043827 0.548417 H\n0.344704 0.664079 0.554583 H\n0.655296 0.335921 0.054583 H\n0.344704 0.835921 0.054583 H\n0.655296 0.164079 0.554583 H\n0.423518 0.607451 0.454925 H\n0.576482 0.392549 0.954925 H\n0.423518 0.892549 0.954925 H\n0.576482 0.107451 0.454925 H\n0.664682 0.600373 0.397947 H\n0.335318 0.399627 0.897947 H\n0.664682 0.899627 0.897947 H\n0.335318 0.100373 0.397947 H\n0.515733 0.719356 0.398885 H\n0.484267 0.280644 0.898885 H\n0.515733 0.780644 0.898885 H\n0.484267 0.219356 0.398885 H\n0.962564 0.546769 0.655062 H\n0.037436 0.453231 0.155062 H\n0.962564 0.953231 0.155062 H\n0.037436 0.046769 0.655062 H\n0.985310 0.499756 0.769175 H\n0.014690 0.500244 0.269175 H\n0.985310 0.000244 0.269175 H\n0.014690 0.999756 0.769175 H\n0.063156 0.620478 0.734542 H\n0.936844 0.379522 0.234542 H\n0.063156 0.879522 0.234542 H\n0.936844 0.120478 0.734542 H\n0.611256 0.616134 0.697994 H\n0.388744 0.383866 0.197994 H\n0.611256 0.883866 0.197994 H\n0.388744 0.116134 0.697994 H\n0.654425 0.563270 0.808686 H\n0.345575 0.436730 0.308686 H\n0.654425 0.936730 0.308686 H\n0.345575 0.063270 0.808686 H\n0.723313 0.686884 0.777975 H\n0.276687 0.313116 0.277975 H\n0.723313 0.813116 0.277975 H\n0.276687 0.186884 0.777975 H\n0.928838 0.737554 0.710250 H\n0.071162 0.262446 0.210250 H\n0.928838 0.762446 0.210250 H\n0.071162 0.237554 0.710250 H\n0.972027 0.695655 0.826115 H\n0.027973 0.304345 0.326115 H\n0.972027 0.804345 0.326115 H\n0.027973 0.195655 0.826115 H\n0.090463 0.410445 0.489353 H\n0.909537 0.589555 0.989353 H\n0.090463 0.089555 0.989353 H\n0.909537 0.910445 0.489353 H\n0.084193 0.525795 0.526919 H\n0.915807 0.474205 0.026919 H\n0.084193 0.974205 0.026919 H\n0.915807 0.025795 0.526919 H\n0.997795 0.500692 0.428333 H\n0.002205 0.499308 0.928333 H\n0.997795 0.999308 0.928333 H\n0.002205 0.000692 0.428333 H\n0.720265 0.417719 0.415663 H\n0.279735 0.582281 0.915663 H\n0.720265 0.082281 0.915663 H\n0.279735 0.917719 0.415663 H\n0.609323 0.376841 0.505105 H\n0.390677 0.623159 0.005105 H\n0.609323 0.123159 0.005105 H\n0.390677 0.876841 0.505105 H\n0.821738 0.327711 0.474491 H\n0.178262 0.672289 0.974491 H\n0.821738 0.172289 0.974491 H\n0.178262 0.827711 0.474491 H\n0.707029 0.360745 0.756980 H\n0.292971 0.639255 0.256980 H\n0.707029 0.139255 0.256980 H\n0.292971 0.860745 0.756980 H\n0.814156 0.343541 0.661314 H\n0.185844 0.656459 0.161314 H\n0.814156 0.156459 0.161314 H\n0.185844 0.843541 0.661314 H\n0.604637 0.285904 0.683293 H\n0.395363 0.714096 0.183293 H\n0.604637 0.214096 0.183293 H\n0.395363 0.785904 0.683293 H\n0.335735 0.362695 0.682777 H\n0.664265 0.637305 0.182777 H\n0.335735 0.137305 0.182777 H\n0.664265 0.862695 0.682777 H\n0.327460 0.483450 0.663190 H\n0.672540 0.516550 0.163190 H\n0.327460 0.016550 0.163190 H\n0.672540 0.983450 0.663190 H\n0.412380 0.442804 0.757883 H\n0.587620 0.557196 0.257883 H\n0.412380 0.057196 0.257883 H\n0.587620 0.942804 0.757883 H\n0.013749 0.475060 0.490025 C\n0.986251 0.524940 0.990025 C\n0.013749 0.024940 0.990025 C\n0.986251 0.975060 0.490025 C\n0.740209 0.390789 0.476674 C\n0.259791 0.609211 0.976674 C\n0.740209 0.109211 0.976674 C\n0.259791 0.890789 0.476674 C\n0.684094 0.348813 0.692595 C\n0.315906 0.651187 0.192595 C\n0.684094 0.151187 0.192595 C\n0.315906 0.848813 0.692595 C\n0.402796 0.428776 0.693111 C\n0.597204 0.571224 0.193111 C\n0.402796 0.071224 0.193111 C\n0.597204 0.928776 0.693111 C\n0.836213 0.458056 0.524331 O\n0.163787 0.541944 0.024331 O\n0.836213 0.041944 0.024331 O\n0.163787 0.958056 0.524331 O\n0.583475 0.424624 0.658817 O\n0.416525 0.575376 0.158817 O\n0.583475 0.075376 0.158817 O\n0.416525 0.924624 0.658817 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Mg",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-Mg-O",
"density": 0.7316876289231118,
"density_atomic": 0.09150324659142502,
"volume": 1792.2861331061101,
"volume_molar": 6.581341082781153,
"formula_full": "Mg4 B24 H112 C16 O8",
"formula_reduced": "MgB6H28(C2O)2",
"formula_anonymous": "AB2C4D6E28",
"energy": -775.1049750899999,
"energy_per_atom": -4.726249848109756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -769.60897509,
"band_gap": 6.0823,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2749103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.684000Z",
"spacegroup": 29
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nd-O-Rb-Se",
"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
"volume": 3227.9667350831955,
"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1010.28203955,
"energy_per_atom": -6.160256338719512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -941.17003955,
"band_gap": 3.2922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-1211852",
"created_at": "2022-09-04T14:41:52.935759Z",
"structure_string": "Rb8 U8 Cr12 H48 O88\n1.0\n-10.426520 0.000000 3.391169\n-0.043917 0.000000 -14.325471\n0.000000 -15.205334 0.000000\nRb U Cr H O\n8 8 12 48 88\ndirect\n0.857872 0.621955 0.973389 Rb\n0.142128 0.378045 0.026611 Rb\n0.142128 0.878045 0.473389 Rb\n0.857872 0.121955 0.526611 Rb\n0.316837 0.661167 0.539869 Rb\n0.683163 0.338833 0.460131 Rb\n0.683163 0.838833 0.039869 Rb\n0.316837 0.161167 0.960131 Rb\n0.916737 0.969431 0.292174 U\n0.083263 0.030569 0.707826 U\n0.083263 0.530569 0.792174 U\n0.916737 0.469431 0.207826 U\n0.644741 0.695196 0.768672 U\n0.355259 0.304804 0.231328 U\n0.355259 0.804804 0.268672 U\n0.644741 0.195196 0.731328 U\n0.385247 0.963342 0.657393 Cr\n0.614753 0.036658 0.342607 Cr\n0.614753 0.536658 0.157393 Cr\n0.385247 0.463342 0.842607 Cr\n0.743359 0.967200 0.780365 Cr\n0.256641 0.032800 0.219635 Cr\n0.256641 0.532800 0.280365 Cr\n0.743359 0.467200 0.719635 Cr\n0.998598 0.756727 0.723425 Cr\n0.001402 0.243273 0.276575 Cr\n0.001402 0.743273 0.223425 Cr\n0.998598 0.256727 0.776575 Cr\n0.840536 0.706296 0.558479 H\n0.159464 0.293704 0.441521 H\n0.159464 0.793704 0.058479 H\n0.840536 0.206296 0.941521 H\n0.373421 0.956593 0.879898 H\n0.626579 0.043407 0.120102 H\n0.626579 0.543407 0.379898 H\n0.373421 0.456593 0.620102 H\n0.385086 0.717874 0.846324 H\n0.614914 0.282126 0.153676 H\n0.614914 0.782126 0.346324 H\n0.385086 0.217874 0.653676 H\n0.956356 0.924631 0.918006 H\n0.043644 0.075369 0.081994 H\n0.043644 0.575369 0.418006 H\n0.956356 0.424631 0.581994 H\n0.682922 0.886048 0.597980 H\n0.317078 0.113952 0.402020 H\n0.317078 0.613952 0.097980 H\n0.682922 0.386048 0.902020 H\n0.582836 0.905811 0.533959 H\n0.417164 0.094189 0.466041 H\n0.417164 0.594189 0.033959 H\n0.582836 0.405811 0.966041 H\n0.438674 0.941121 0.966090 H\n0.561326 0.058879 0.033910 H\n0.561326 0.558879 0.466090 H\n0.438674 0.441121 0.533910 H\n0.740228 0.871168 0.451817 H\n0.259772 0.128832 0.548183 H\n0.259772 0.628832 0.951817 H\n0.740228 0.371168 0.048183 H\n0.451386 0.815596 0.793147 H\n0.548614 0.184404 0.206853 H\n0.548614 0.684404 0.293147 H\n0.451386 0.315596 0.706853 H\n0.770183 0.638384 0.480715 H\n0.229817 0.361616 0.519285 H\n0.229817 0.861616 0.980715 H\n0.770183 0.138384 0.019285 H\n0.979534 0.632452 0.480472 H\n0.020466 0.367548 0.519528 H\n0.020466 0.867548 0.980472 H\n0.979534 0.132452 0.019528 H\n0.806462 0.790359 0.428964 H\n0.193538 0.209641 0.571036 H\n0.193538 0.709641 0.928964 H\n0.806462 0.290359 0.071036 H\n0.687353 0.858995 0.724787 O\n0.312647 0.141005 0.275213 O\n0.312647 0.641005 0.224787 O\n0.687353 0.358995 0.775213 O\n0.979124 0.982042 0.614191 O\n0.020876 0.017958 0.385809 O\n0.020876 0.517958 0.114191 O\n0.979124 0.482042 0.885809 O\n0.981092 0.825851 0.296921 O\n0.018908 0.174149 0.703079 O\n0.018908 0.674149 0.796921 O\n0.981092 0.325851 0.203079 O\n0.774398 0.841510 0.401039 O\n0.225602 0.158490 0.598961 O\n0.225602 0.658490 0.901039 O\n0.774398 0.341510 0.098961 O\n0.407865 0.893019 0.578056 O\n0.592135 0.106981 0.421944 O\n0.592135 0.606981 0.078056 O\n0.407865 0.393019 0.921944 O\n0.943993 0.888853 0.973592 O\n0.056007 0.111147 0.026408 O\n0.056007 0.611147 0.473592 O\n0.943993 0.388853 0.526408 O\n0.952627 0.629536 0.265118 O\n0.047373 0.370464 0.734882 O\n0.047373 0.870464 0.765118 O\n0.952627 0.129536 0.234882 O\n0.366018 0.960203 0.944234 O\n0.633982 0.039796 0.055766 O\n0.633982 0.539797 0.444234 O\n0.366018 0.460203 0.555766 O\n0.673651 0.908890 0.538010 O\n0.326349 0.091110 0.461990 O\n0.326349 0.591110 0.038010 O\n0.673651 0.408890 0.961990 O\n0.902019 0.994810 0.798760 O\n0.097981 0.005190 0.201240 O\n0.097981 0.505190 0.298760 O\n0.902019 0.494810 0.701240 O\n0.670113 0.958710 0.873146 O\n0.329887 0.041290 0.126854 O\n0.329887 0.541290 0.373146 O\n0.670113 0.458710 0.626854 O\n0.842658 0.727971 0.692598 O\n0.157342 0.272029 0.307402 O\n0.157342 0.772029 0.192598 O\n0.842658 0.227971 0.807402 O\n0.236813 0.976129 0.644571 O\n0.763187 0.023871 0.355429 O\n0.763187 0.523871 0.144571 O\n0.236813 0.476129 0.855429 O\n0.843563 0.697661 0.494426 O\n0.156437 0.302339 0.505574 O\n0.156437 0.802339 0.994426 O\n0.843563 0.197661 0.005574 O\n0.716285 0.555829 0.780670 O\n0.283715 0.444171 0.219330 O\n0.283715 0.944171 0.280670 O\n0.716285 0.055829 0.719330 O\n0.559815 0.656721 0.666001 O\n0.440185 0.343279 0.333999 O\n0.440185 0.843279 0.166001 O\n0.559815 0.156721 0.833999 O\n0.468170 0.758834 0.822321 O\n0.531830 0.241166 0.177679 O\n0.531830 0.741166 0.322321 O\n0.468170 0.258834 0.677679 O\n0.917311 0.745114 0.136632 O\n0.082689 0.254886 0.863368 O\n0.082689 0.754886 0.636632 O\n0.917311 0.245114 0.363368 O\n0.728685 0.736630 0.871539 O\n0.271315 0.263370 0.128461 O\n0.271315 0.763370 0.371539 O\n0.728685 0.236630 0.628461 O\n0.808562 0.918260 0.201935 O\n0.191438 0.081740 0.798065 O\n0.191438 0.581740 0.701935 O\n0.808562 0.418260 0.298065 O\n0.396864 0.914408 0.753461 O\n0.603136 0.085592 0.246539 O\n0.603136 0.585592 0.253461 O\n0.396864 0.414408 0.746539 O\n0.493930 0.575740 0.849622 O\n0.506070 0.424260 0.150378 O\n0.506070 0.924260 0.349622 O\n0.493930 0.075740 0.650378 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Rb",
"U",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-O-Rb-U",
"density": 3.409782032630288,
"density_atomic": 0.07213844539682425,
"volume": 2273.4063521587864,
"volume_molar": 8.348032352059965,
"formula_full": "Rb8 U8 Cr12 H48 O88",
"formula_reduced": "Rb2U2Cr3(H6O11)2",
"formula_anonymous": "A2B2C3D12E22",
"energy": -1128.04422255,
"energy_per_atom": -6.878318430182928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.60022255,
"band_gap": 1.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.894000Z",
"spacegroup": 14
},
{
"id": "mp-1196243",
"created_at": "2022-09-04T14:48:28.053021Z",
"structure_string": "B32 P4 H96 Rh4 C28\n1.0\n11.159240 0.000000 0.000000\n3.273083 12.145172 0.000000\n5.185670 4.073886 12.251946\nB P H Rh C\n32 4 96 4 28\ndirect\n0.406337 0.256463 0.813467 B\n0.593663 0.743537 0.186533 B\n0.513761 0.186665 0.917108 B\n0.486239 0.813335 0.082892 B\n0.453468 0.318212 0.956976 B\n0.546532 0.681788 0.043024 B\n0.356452 0.379681 0.863569 B\n0.643548 0.620319 0.136431 B\n0.613563 0.297288 0.868767 B\n0.386437 0.702712 0.131233 B\n0.505059 0.431854 0.831994 B\n0.494941 0.568146 0.168006 B\n0.473427 0.388612 0.732244 B\n0.526573 0.611388 0.267756 B\n0.630990 0.386962 0.733862 B\n0.369010 0.613038 0.266138 B\n0.023806 0.133847 0.813318 B\n0.976194 0.866153 0.186682 B\n0.854228 0.060865 0.893014 B\n0.145772 0.939135 0.106986 B\n0.924913 0.965342 0.807288 B\n0.075087 0.034658 0.192712 B\n0.074628 0.031153 0.737929 B\n0.925372 0.968847 0.262071 B\n0.803176 0.084638 0.779013 B\n0.196824 0.915362 0.220987 B\n0.954454 0.064377 0.671540 B\n0.045546 0.935623 0.328460 B\n0.022241 0.180540 0.675651 B\n0.977759 0.819460 0.324349 B\n0.865492 0.197853 0.665441 B\n0.134508 0.802147 0.334559 B\n0.567883 0.165579 0.614747 P\n0.432117 0.834421 0.385253 P\n0.925013 0.395435 0.810797 P\n0.074987 0.604565 0.189203 P\n0.283756 0.204975 0.004161 H\n0.716244 0.795025 0.995839 H\n0.336842 0.218146 0.790485 H\n0.663158 0.781854 0.209515 H\n0.540256 0.090025 0.971847 H\n0.459744 0.909975 0.028153 H\n0.432428 0.329187 0.043645 H\n0.567572 0.670813 0.956355 H\n0.254783 0.442393 0.874073 H\n0.745217 0.557607 0.125927 H\n0.700220 0.277431 0.914650 H\n0.299780 0.722569 0.085350 H\n0.504535 0.527438 0.831676 H\n0.495465 0.472562 0.168324 H\n0.447146 0.451349 0.650841 H\n0.552854 0.548651 0.349159 H\n0.715199 0.440188 0.663055 H\n0.284801 0.559812 0.336945 H\n0.670921 0.075246 0.473543 H\n0.329079 0.924754 0.526457 H\n0.778930 0.063469 0.544161 H\n0.221070 0.936531 0.455839 H\n0.804575 0.278025 0.442371 H\n0.195425 0.721975 0.557629 H\n0.856308 0.191698 0.354812 H\n0.143692 0.808302 0.645188 H\n0.704318 0.283296 0.366646 H\n0.295682 0.716704 0.633354 H\n0.458587 0.024526 0.615992 H\n0.541413 0.975474 0.384008 H\n0.387822 0.061925 0.737562 H\n0.612178 0.938075 0.262438 H\n0.570149 0.933648 0.810093 H\n0.429851 0.066352 0.189907 H\n0.495788 0.853986 0.772348 H\n0.504212 0.146014 0.227652 H\n0.648651 0.899787 0.686001 H\n0.351349 0.100213 0.313999 H\n0.507552 0.354084 0.498107 H\n0.492448 0.645916 0.501893 H\n0.371037 0.296599 0.602479 H\n0.628963 0.703401 0.397521 H\n0.365770 0.171539 0.499772 H\n0.634230 0.828461 0.500228 H\n0.370084 0.317588 0.414629 H\n0.629916 0.682412 0.585371 H\n0.513033 0.216434 0.397449 H\n0.486967 0.783566 0.602551 H\n0.045620 0.936509 0.929170 H\n0.954380 0.063491 0.070830 H\n0.096012 0.162495 0.841816 H\n0.903988 0.837505 0.158184 H\n0.783806 0.039387 0.985230 H\n0.216194 0.960613 0.014770 H\n0.911571 0.866684 0.829246 H\n0.088429 0.133316 0.170754 H\n0.182308 0.984949 0.703740 H\n0.817692 0.015051 0.296260 H\n0.692328 0.061391 0.795249 H\n0.307672 0.938609 0.204751 H\n0.973344 0.032209 0.595600 H\n0.026656 0.967791 0.404400 H\n0.097630 0.240982 0.601792 H\n0.902370 0.759018 0.398208 H\n0.816456 0.267331 0.597189 H\n0.183544 0.732669 0.402811 H\n0.153485 0.347292 0.726906 H\n0.846515 0.652708 0.273094 H\n0.118706 0.483105 0.747824 H\n0.881294 0.516895 0.252176 H\n0.033591 0.576559 0.585451 H\n0.966409 0.423441 0.414549 H\n0.193536 0.503395 0.546578 H\n0.806464 0.496605 0.453422 H\n0.058465 0.439048 0.567267 H\n0.941535 0.560952 0.432733 H\n0.987231 0.428521 0.943530 H\n0.012769 0.571479 0.056470 H\n0.027112 0.281511 0.949008 H\n0.972888 0.718489 0.050992 H\n0.792008 0.249870 0.049871 H\n0.207992 0.750130 0.950129 H\n0.850429 0.307433 0.119583 H\n0.149571 0.692567 0.880417 H\n0.747040 0.398670 0.041256 H\n0.252960 0.601330 0.958744 H\n0.725376 0.522661 0.854922 H\n0.274624 0.477339 0.145078 H\n0.807516 0.563755 0.714589 H\n0.192484 0.436245 0.285411 H\n0.968019 0.652480 0.744258 H\n0.031981 0.347520 0.255742 H\n0.804642 0.714879 0.791176 H\n0.195358 0.285121 0.208824 H\n0.881398 0.612979 0.886279 H\n0.118602 0.387021 0.113721 H\n0.619739 0.221744 0.739179 Rh\n0.380261 0.778256 0.260821 Rh\n0.841510 0.248102 0.797004 Rh\n0.158490 0.751898 0.202996 Rh\n0.365640 0.245830 0.940838 C\n0.634360 0.754170 0.059162 C\n0.707201 0.124333 0.505431 C\n0.292799 0.875667 0.494569 C\n0.771086 0.225525 0.412288 C\n0.228914 0.774475 0.587712 C\n0.481295 0.037175 0.681142 C\n0.518705 0.962825 0.318858 C\n0.553780 0.925374 0.740368 C\n0.446220 0.074626 0.259632 C\n0.459985 0.275317 0.540168 C\n0.540015 0.724683 0.459832 C\n0.426110 0.242073 0.458985 C\n0.573890 0.757927 0.541015 C\n0.001366 0.998749 0.868209 C\n0.998634 0.001251 0.131791 C\n0.087193 0.429601 0.717133 C\n0.912807 0.570399 0.282867 C\n0.092764 0.490564 0.597702 C\n0.907236 0.509436 0.402298 C\n0.948526 0.355435 0.945339 C\n0.051474 0.644565 0.054661 C\n0.827441 0.326521 0.043990 C\n0.172559 0.673479 0.956010 C\n0.821740 0.537987 0.794856 C\n0.178260 0.462013 0.205144 C\n0.872746 0.634051 0.804774 C\n0.127254 0.365949 0.195226 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.3145482493824159,
"density_atomic": 0.09876441289052688,
"volume": 1660.5171356790424,
"volume_molar": 6.097480442348299,
"formula_full": "B32 P4 H96 Rh4 C28",
"formula_reduced": "B8PH24RhC7",
"formula_anonymous": "ABC7D8E24",
"energy": -873.38484995,
"energy_per_atom": -5.325517377743902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -873.38484995,
"band_gap": 1.6749999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.6278165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.470000Z",
"spacegroup": 2
},
{
"id": "mp-850293",
"created_at": "2022-09-04T14:41:23.645450Z",
"structure_string": "Al8 H64 S12 O80\n1.0\n22.167699 0.000000 0.000000\n0.000000 7.400737 0.000000\n0.000000 0.245063 9.657422\nAl H S O\n8 64 12 80\ndirect\n0.851504 0.805915 0.951705 Al\n0.648496 0.805915 0.451705 Al\n0.396654 0.774977 0.997813 Al\n0.103346 0.774977 0.497813 Al\n0.896654 0.225023 0.502187 Al\n0.603346 0.225023 0.002187 Al\n0.351504 0.194085 0.548295 Al\n0.148496 0.194085 0.048295 Al\n0.261364 0.984708 0.607938 H\n0.044156 0.001819 0.646070 H\n0.238636 0.984708 0.107938 H\n0.455844 0.001819 0.146070 H\n0.421287 0.910513 0.540339 H\n0.139707 0.878317 0.951690 H\n0.078713 0.910513 0.040339 H\n0.360293 0.878317 0.451690 H\n0.738312 0.850347 0.996883 H\n0.761688 0.850347 0.496883 H\n0.997252 0.844012 0.599507 H\n0.502748 0.844012 0.099507 H\n0.614170 0.771164 0.699509 H\n0.966532 0.737254 0.990416 H\n0.885830 0.771164 0.199509 H\n0.533468 0.737254 0.490416 H\n0.306558 0.721081 0.830182 H\n0.193442 0.721081 0.330182 H\n0.675533 0.649377 0.695214 H\n0.824467 0.649377 0.195214 H\n0.944849 0.623393 0.858474 H\n0.555151 0.623393 0.358474 H\n0.777584 0.555636 0.861682 H\n0.325288 0.527833 0.907436 H\n0.722416 0.555636 0.361682 H\n0.174712 0.527833 0.407436 H\n0.930475 0.560769 0.517937 H\n0.043826 0.524027 0.625645 H\n0.569525 0.560769 0.017937 H\n0.456174 0.524027 0.125645 H\n0.820392 0.472135 0.981354 H\n0.320392 0.527865 0.518646 H\n0.679608 0.472135 0.481354 H\n0.179608 0.527865 0.018646 H\n0.543826 0.475973 0.874355 H\n0.430475 0.439231 0.982063 H\n0.956174 0.475973 0.374355 H\n0.069525 0.439231 0.482063 H\n0.825288 0.472167 0.592564 H\n0.277584 0.444364 0.638318 H\n0.674712 0.472167 0.092564 H\n0.222416 0.444364 0.138318 H\n0.444849 0.376607 0.641526 H\n0.055151 0.376607 0.141526 H\n0.175533 0.350623 0.804786 H\n0.324467 0.350623 0.304786 H\n0.806558 0.278919 0.669818 H\n0.693442 0.278919 0.169818 H\n0.466532 0.262746 0.509584 H\n0.114170 0.228836 0.800491 H\n0.033468 0.262746 0.009584 H\n0.385830 0.228836 0.300491 H\n0.497252 0.155988 0.900493 H\n0.002748 0.155988 0.400493 H\n0.238312 0.149653 0.503117 H\n0.261688 0.149653 0.003117 H\n0.639707 0.121683 0.548310 H\n0.921287 0.089487 0.959661 H\n0.860293 0.121683 0.048310 H\n0.578713 0.089487 0.459661 H\n0.544156 0.998181 0.853930 H\n0.761364 0.015292 0.892062 H\n0.955844 0.998181 0.353930 H\n0.738636 0.015292 0.392062 H\n0.864298 0.831771 0.619819 S\n0.635702 0.831771 0.119819 S\n0.489484 0.731232 0.737841 S\n0.010516 0.731232 0.237841 S\n0.197764 0.693004 0.751950 S\n0.302236 0.693004 0.251950 S\n0.697764 0.306996 0.748050 S\n0.802236 0.306996 0.248050 S\n0.989484 0.268768 0.762159 S\n0.510516 0.268768 0.262159 S\n0.364298 0.168229 0.880181 S\n0.135702 0.168229 0.380181 S\n0.359233 0.999722 0.967820 O\n0.140767 0.999722 0.467820 O\n0.113724 0.973224 0.993946 O\n0.386276 0.973224 0.493946 O\n0.773773 0.916391 0.958280 O\n0.726227 0.916391 0.458280 O\n0.853172 0.884540 0.764978 O\n0.040090 0.881802 0.599278 O\n0.646828 0.884540 0.264978 O\n0.459910 0.881802 0.099278 O\n0.440046 0.806668 0.824607 O\n0.252262 0.806115 0.725041 O\n0.548376 0.804716 0.786820 O\n0.059954 0.806668 0.324607 O\n0.247738 0.806115 0.225041 O\n0.478534 0.792551 0.591945 O\n0.951624 0.804716 0.286820 O\n0.021466 0.792551 0.091945 O\n0.146455 0.764164 0.668110 O\n0.924905 0.749158 0.607158 O\n0.353545 0.764164 0.168110 O\n0.651334 0.746388 0.644743 O\n0.575095 0.749158 0.107158 O\n0.848666 0.746388 0.144743 O\n0.930545 0.701697 0.933337 O\n0.179320 0.699744 0.900159 O\n0.816813 0.707450 0.572517 O\n0.569455 0.701697 0.433337 O\n0.320680 0.699744 0.400159 O\n0.683187 0.707450 0.072517 O\n0.334028 0.659371 0.899438 O\n0.165972 0.659371 0.399438 O\n0.816708 0.574304 0.911660 O\n0.683292 0.574304 0.411660 O\n0.067602 0.549703 0.539407 O\n0.491439 0.531052 0.748258 O\n0.432398 0.549703 0.039407 O\n0.008561 0.531052 0.248258 O\n0.211830 0.501623 0.717500 O\n0.711830 0.498377 0.782500 O\n0.288170 0.501623 0.217500 O\n0.788170 0.498377 0.282500 O\n0.991439 0.468948 0.751742 O\n0.567602 0.450297 0.960593 O\n0.508561 0.468948 0.251742 O\n0.932398 0.450297 0.460593 O\n0.316708 0.425696 0.588340 O\n0.183292 0.425696 0.088340 O\n0.834028 0.340629 0.600562 O\n0.665972 0.340629 0.100562 O\n0.316813 0.292550 0.927483 O\n0.679320 0.300256 0.599841 O\n0.430545 0.298303 0.566663 O\n0.183187 0.292550 0.427483 O\n0.820680 0.300256 0.099841 O\n0.069455 0.298303 0.066663 O\n0.151334 0.253612 0.855257 O\n0.424905 0.250842 0.892842 O\n0.348666 0.253612 0.355257 O\n0.646455 0.235836 0.831890 O\n0.075095 0.250842 0.392842 O\n0.853545 0.235836 0.331890 O\n0.978534 0.207449 0.908055 O\n0.048376 0.195284 0.713180 O\n0.521466 0.207449 0.408055 O\n0.752261 0.193885 0.774959 O\n0.940046 0.193332 0.675393 O\n0.451624 0.195284 0.213180 O\n0.747738 0.193885 0.274959 O\n0.559954 0.193332 0.175393 O\n0.540090 0.118198 0.900722 O\n0.353172 0.115460 0.735022 O\n0.959910 0.118198 0.400722 O\n0.146828 0.115460 0.235022 O\n0.273773 0.083609 0.541720 O\n0.226227 0.083609 0.041720 O\n0.613724 0.026776 0.506054 O\n0.886276 0.026776 0.006054 O\n0.859233 0.000278 0.532180 O\n0.640767 0.000278 0.032180 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 2.0386025063643602,
"density_atomic": 0.10351113057614031,
"volume": 1584.370676729934,
"volume_molar": 5.817867823953732,
"formula_full": "Al8 H64 S12 O80",
"formula_reduced": "Al2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -976.96899415,
"energy_per_atom": -5.957128013109756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -922.00899415,
"band_gap": 5.397799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.169000Z",
"spacegroup": 14
},
{
"id": "mp-667318",
"created_at": "2022-09-04T14:46:54.785525Z",
"structure_string": "K12 Ce8 N36 O108\n1.0\n13.672576 0.000000 0.000000\n0.000000 13.672576 0.000000\n0.000000 0.000000 13.672576\nK Ce N O\n12 8 36 108\ndirect\n0.187470 0.562530 0.375000 K\n0.562530 0.375000 0.187470 K\n0.937470 0.625000 0.687470 K\n0.375000 0.187470 0.562530 K\n0.812530 0.062530 0.125000 K\n0.687470 0.937470 0.625000 K\n0.125000 0.812530 0.062530 K\n0.437470 0.875000 0.312530 K\n0.625000 0.687470 0.937470 K\n0.875000 0.312530 0.437470 K\n0.062530 0.125000 0.812530 K\n0.312530 0.437470 0.875000 K\n0.549130 0.549130 0.549130 Ce\n0.950870 0.450870 0.049130 Ce\n0.049130 0.950870 0.450870 Ce\n0.450870 0.049130 0.950870 Ce\n0.299130 0.799130 0.700870 Ce\n0.799130 0.700870 0.299130 Ce\n0.700870 0.299130 0.799130 Ce\n0.200870 0.200870 0.200870 Ce\n0.610806 0.162499 0.649419 N\n0.875000 0.487256 0.262744 N\n0.762744 0.625000 0.512744 N\n0.100581 0.587501 0.139194 N\n0.337501 0.350581 0.110806 N\n0.889194 0.837501 0.149419 N\n0.625000 0.512744 0.762744 N\n0.587501 0.139194 0.100581 N\n0.125000 0.987256 0.237256 N\n0.912499 0.860806 0.600581 N\n0.737256 0.375000 0.012744 N\n0.139194 0.100581 0.587501 N\n0.110806 0.337501 0.350581 N\n0.375000 0.012744 0.737256 N\n0.087501 0.360806 0.899419 N\n0.899419 0.087501 0.360806 N\n0.412499 0.639194 0.399419 N\n0.487256 0.262744 0.875000 N\n0.389194 0.662499 0.850581 N\n0.649419 0.610806 0.162499 N\n0.837501 0.149419 0.889194 N\n0.237256 0.125000 0.987256 N\n0.162499 0.649419 0.610806 N\n0.512744 0.762744 0.625000 N\n0.600581 0.912499 0.860806 N\n0.662499 0.850581 0.389194 N\n0.012744 0.737256 0.375000 N\n0.149419 0.889194 0.837501 N\n0.360806 0.899419 0.087501 N\n0.860806 0.600581 0.912499 N\n0.399419 0.412499 0.639194 N\n0.850581 0.389194 0.662499 N\n0.987256 0.237256 0.125000 N\n0.639194 0.399419 0.412499 N\n0.350581 0.110806 0.337501 N\n0.262744 0.875000 0.487256 N\n0.145051 0.321422 0.841048 O\n0.332756 0.074467 0.253055 O\n0.832756 0.425533 0.746945 O\n0.321422 0.841048 0.145051 O\n0.571422 0.104949 0.591048 O\n0.908952 0.428578 0.604949 O\n0.110037 0.439829 0.944688 O\n0.054184 0.304184 0.125000 O\n0.996945 0.824467 0.582756 O\n0.658952 0.854949 0.821422 O\n0.741410 0.592919 0.595959 O\n0.574467 0.246945 0.667244 O\n0.139963 0.694688 0.689829 O\n0.092919 0.904041 0.258590 O\n0.360037 0.305312 0.189829 O\n0.991410 0.654041 0.342919 O\n0.657081 0.491410 0.845959 O\n0.074467 0.253055 0.332756 O\n0.253055 0.332756 0.074467 O\n0.645051 0.178578 0.158952 O\n0.158952 0.645051 0.178578 O\n0.354949 0.678578 0.341048 O\n0.428578 0.604949 0.908952 O\n0.824467 0.582756 0.996945 O\n0.560171 0.444688 0.389963 O\n0.555312 0.889963 0.939829 O\n0.907081 0.404041 0.241410 O\n0.944688 0.110037 0.439829 O\n0.625000 0.445816 0.695816 O\n0.928578 0.895051 0.091048 O\n0.675533 0.417244 0.496945 O\n0.895051 0.091048 0.928578 O\n0.939829 0.555312 0.889963 O\n0.305312 0.189829 0.360037 O\n0.845959 0.657081 0.491410 O\n0.095959 0.758590 0.407081 O\n0.695816 0.625000 0.445816 O\n0.154041 0.157081 0.008590 O\n0.258590 0.092919 0.904041 O\n0.810171 0.860037 0.194688 O\n0.125000 0.054184 0.304184 O\n0.595959 0.741410 0.592919 O\n0.604949 0.908952 0.428578 O\n0.194688 0.810171 0.860037 O\n0.407081 0.095959 0.758590 O\n0.854949 0.821422 0.658952 O\n0.324467 0.917244 0.003055 O\n0.491410 0.845959 0.657081 O\n0.246945 0.667244 0.574467 O\n0.104949 0.591048 0.571422 O\n0.841048 0.145051 0.321422 O\n0.842919 0.508590 0.345959 O\n0.417244 0.496945 0.675533 O\n0.610037 0.060171 0.055312 O\n0.804184 0.375000 0.945816 O\n0.945816 0.804184 0.375000 O\n0.060171 0.055312 0.610037 O\n0.178578 0.158952 0.645051 O\n0.342919 0.991410 0.654041 O\n0.055312 0.610037 0.060171 O\n0.667244 0.574467 0.246945 O\n0.445816 0.695816 0.625000 O\n0.345959 0.842919 0.508590 O\n0.758590 0.407081 0.095959 O\n0.341048 0.354949 0.678578 O\n0.821422 0.658952 0.854949 O\n0.167244 0.925533 0.753055 O\n0.375000 0.945816 0.804184 O\n0.554184 0.195816 0.875000 O\n0.425533 0.746945 0.832756 O\n0.304184 0.125000 0.054184 O\n0.875000 0.554184 0.195816 O\n0.889963 0.939829 0.555312 O\n0.591048 0.571422 0.104949 O\n0.175533 0.082756 0.503055 O\n0.389963 0.560171 0.444688 O\n0.503055 0.175533 0.082756 O\n0.195816 0.875000 0.554184 O\n0.404041 0.241410 0.907081 O\n0.189829 0.360037 0.305312 O\n0.582756 0.996945 0.824467 O\n0.904041 0.258590 0.092919 O\n0.082756 0.503055 0.175533 O\n0.753055 0.167244 0.925533 O\n0.395051 0.408952 0.071422 O\n0.925533 0.753055 0.167244 O\n0.805312 0.310171 0.639963 O\n0.746945 0.832756 0.425533 O\n0.654041 0.342919 0.991410 O\n0.639963 0.805312 0.310171 O\n0.071422 0.395051 0.408952 O\n0.091048 0.928578 0.895051 O\n0.508590 0.345959 0.842919 O\n0.003055 0.324467 0.917244 O\n0.689829 0.139963 0.694688 O\n0.444688 0.389963 0.560171 O\n0.917244 0.003055 0.324467 O\n0.439829 0.944688 0.110037 O\n0.241410 0.907081 0.404041 O\n0.008590 0.154041 0.157081 O\n0.310171 0.639963 0.805312 O\n0.157081 0.008590 0.154041 O\n0.678578 0.341048 0.354949 O\n0.860037 0.194688 0.810171 O\n0.592919 0.595959 0.741410 O\n0.694688 0.689829 0.139963 O\n0.496945 0.675533 0.417244 O\n0.408952 0.071422 0.395051 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Ce",
"N",
"O"
],
"chemical_system": "Ce-K-N-O",
"density": 2.483253244767396,
"density_atomic": 0.06416420382192865,
"volume": 2555.942258009467,
"volume_molar": 9.38551466595442,
"formula_full": "K12 Ce8 N36 O108",
"formula_reduced": "K3Ce2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1133.6521301399998,
"energy_per_atom": -6.912512988658536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1059.45613014,
"band_gap": 3.0986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.049451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.272000Z",
"spacegroup": 213
},
{
"id": "mp-1212564",
"created_at": "2022-09-04T14:39:13.405033Z",
"structure_string": "Sm8 N48 O108\n1.0\n13.422762 0.000000 0.000000\n0.000000 13.422762 0.000000\n0.000000 0.000000 13.422762\nSm N O\n8 48 108\ndirect\n0.049387 0.049387 0.049387 Sm\n0.450613 0.950613 0.549387 Sm\n0.950613 0.549387 0.450613 Sm\n0.799387 0.299387 0.200613 Sm\n0.549387 0.450613 0.950613 Sm\n0.700613 0.700613 0.700613 Sm\n0.299387 0.200613 0.799387 Sm\n0.200613 0.799387 0.299387 Sm\n0.088960 0.386159 0.385487 N\n0.411040 0.613841 0.885487 N\n0.911040 0.886159 0.114513 N\n0.385487 0.088960 0.386159 N\n0.136159 0.338960 0.864513 N\n0.588960 0.113841 0.614513 N\n0.885487 0.411040 0.613841 N\n0.363841 0.661040 0.364513 N\n0.114513 0.911040 0.886159 N\n0.636159 0.161040 0.135487 N\n0.614513 0.588960 0.113841 N\n0.863841 0.838960 0.635487 N\n0.386159 0.385487 0.088960 N\n0.838960 0.635487 0.863841 N\n0.886159 0.114513 0.911040 N\n0.661040 0.364513 0.363841 N\n0.113841 0.614513 0.588960 N\n0.338960 0.864513 0.136159 N\n0.613841 0.885487 0.411040 N\n0.161040 0.135487 0.636159 N\n0.864513 0.136159 0.338960 N\n0.364513 0.363841 0.661040 N\n0.635487 0.863841 0.838960 N\n0.135487 0.636159 0.161040 N\n0.125000 0.210699 0.460699 N\n0.375000 0.789301 0.960699 N\n0.875000 0.710699 0.039301 N\n0.460699 0.125000 0.210699 N\n0.960699 0.375000 0.789301 N\n0.625000 0.289301 0.539301 N\n0.539301 0.625000 0.289301 N\n0.039301 0.875000 0.710699 N\n0.210699 0.460699 0.125000 N\n0.710699 0.039301 0.875000 N\n0.289301 0.539301 0.625000 N\n0.789301 0.960699 0.375000 N\n0.125000 0.008284 0.258284 N\n0.375000 0.991716 0.758284 N\n0.875000 0.508284 0.241716 N\n0.258284 0.125000 0.008284 N\n0.758284 0.375000 0.991716 N\n0.625000 0.491716 0.741716 N\n0.741716 0.625000 0.491716 N\n0.241716 0.875000 0.508284 N\n0.008284 0.258284 0.125000 N\n0.508284 0.241716 0.875000 N\n0.491716 0.741716 0.625000 N\n0.991716 0.758284 0.375000 N\n0.125000 0.939475 0.189475 O\n0.375000 0.060525 0.689475 O\n0.875000 0.439475 0.310525 O\n0.189475 0.125000 0.939475 O\n0.689475 0.375000 0.060525 O\n0.625000 0.560525 0.810525 O\n0.810525 0.625000 0.560525 O\n0.310525 0.875000 0.439475 O\n0.939475 0.189475 0.125000 O\n0.439475 0.310525 0.875000 O\n0.560525 0.810525 0.625000 O\n0.060525 0.689475 0.375000 O\n0.025458 0.377412 0.454735 O\n0.474542 0.622588 0.954735 O\n0.974542 0.877412 0.045265 O\n0.454735 0.025458 0.377412 O\n0.127412 0.275458 0.795265 O\n0.525458 0.122588 0.545265 O\n0.954735 0.474542 0.622588 O\n0.372588 0.724542 0.295265 O\n0.045265 0.974542 0.877412 O\n0.627412 0.224542 0.204735 O\n0.545265 0.525458 0.122588 O\n0.872588 0.775458 0.704735 O\n0.377412 0.454735 0.025458 O\n0.775458 0.704735 0.872588 O\n0.877412 0.045265 0.974542 O\n0.724542 0.295265 0.372588 O\n0.122588 0.545265 0.525458 O\n0.275458 0.795265 0.127412 O\n0.622588 0.954735 0.474542 O\n0.224542 0.204735 0.627412 O\n0.795265 0.127412 0.275458 O\n0.295265 0.372588 0.724542 O\n0.704735 0.872588 0.775458 O\n0.204735 0.627412 0.224542 O\n0.092482 0.465261 0.335661 O\n0.407518 0.534739 0.835661 O\n0.907518 0.965261 0.164339 O\n0.335661 0.092482 0.465261 O\n0.215261 0.342482 0.914339 O\n0.592482 0.034739 0.664339 O\n0.835661 0.407518 0.534739 O\n0.284739 0.657518 0.414339 O\n0.164339 0.907518 0.965261 O\n0.715261 0.157518 0.085661 O\n0.664339 0.592482 0.034739 O\n0.784739 0.842482 0.585661 O\n0.465261 0.335661 0.092482 O\n0.842482 0.585661 0.784739 O\n0.965261 0.164339 0.907518 O\n0.657518 0.414339 0.284739 O\n0.034739 0.664339 0.592482 O\n0.342482 0.914339 0.215261 O\n0.534739 0.835661 0.407518 O\n0.157518 0.085661 0.715261 O\n0.914339 0.215261 0.342482 O\n0.414339 0.284739 0.657518 O\n0.585661 0.784739 0.842482 O\n0.085661 0.715261 0.157518 O\n0.149587 0.314638 0.366337 O\n0.350413 0.685362 0.866337 O\n0.850413 0.814638 0.133663 O\n0.366337 0.149587 0.314638 O\n0.064638 0.399587 0.883663 O\n0.649587 0.185362 0.633663 O\n0.866337 0.350413 0.685362 O\n0.435362 0.600413 0.383663 O\n0.133663 0.850413 0.814638 O\n0.564638 0.100413 0.116337 O\n0.633663 0.649587 0.185362 O\n0.935362 0.899587 0.616337 O\n0.314638 0.366337 0.149587 O\n0.899587 0.616337 0.935362 O\n0.814638 0.133663 0.850413 O\n0.600413 0.383663 0.435362 O\n0.185362 0.633663 0.649587 O\n0.399587 0.883663 0.064638 O\n0.685362 0.866337 0.350413 O\n0.100413 0.116337 0.564638 O\n0.883663 0.064638 0.399587 O\n0.383663 0.435362 0.600413 O\n0.616337 0.935362 0.899587 O\n0.116337 0.564638 0.100413 O\n0.085936 0.090085 0.237814 O\n0.414064 0.909915 0.737814 O\n0.914064 0.590085 0.262186 O\n0.237814 0.085936 0.090085 O\n0.840085 0.335936 0.012186 O\n0.585936 0.409915 0.762186 O\n0.737814 0.414064 0.909915 O\n0.659915 0.664064 0.512186 O\n0.262186 0.914064 0.590085 O\n0.340085 0.164064 0.987814 O\n0.762186 0.585936 0.409915 O\n0.159915 0.835936 0.487814 O\n0.090085 0.237814 0.085936 O\n0.835936 0.487814 0.159915 O\n0.590085 0.262186 0.914064 O\n0.664064 0.512186 0.659915 O\n0.409915 0.762186 0.585936 O\n0.335936 0.012186 0.840085 O\n0.909915 0.737814 0.414064 O\n0.164064 0.987814 0.340085 O\n0.012186 0.840085 0.335936 O\n0.512186 0.659915 0.664064 O\n0.487814 0.159915 0.835936 O\n0.987814 0.340085 0.164064 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Sm",
"N",
"O"
],
"chemical_system": "N-O-Sm",
"density": 2.4740255447299795,
"density_atomic": 0.06781381525711518,
"volume": 2418.386273920678,
"volume_molar": 8.880403996098927,
"formula_full": "Sm8 N48 O108",
"formula_reduced": "Sm2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1098.50287626,
"energy_per_atom": -6.698188269878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.30687626,
"band_gap": 2.4395,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.434000Z",
"spacegroup": 213
}
]
}