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=12177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12175",
"results": [
{
"id": "mp-1198926",
"created_at": "2022-09-04T14:39:58.391942Z",
"structure_string": "Re8 H96 C24 S24 N48 Cl48\n1.0\n11.362463 0.000000 0.000000\n-0.000000 16.101656 0.000000\n0.000000 0.000000 20.513876\nRe H C S N Cl\n8 96 24 24 48 48\ndirect\n0.697341 0.158412 0.386195 Re\n0.197341 0.341588 0.613805 Re\n0.302659 0.658412 0.113805 Re\n0.802659 0.841588 0.886195 Re\n0.302659 0.841588 0.613805 Re\n0.802659 0.658412 0.386195 Re\n0.697341 0.341588 0.886195 Re\n0.197341 0.158412 0.113805 Re\n0.560739 0.389321 0.296352 H\n0.060739 0.110679 0.703648 H\n0.439261 0.889321 0.203648 H\n0.939261 0.610679 0.796352 H\n0.439261 0.610679 0.703648 H\n0.939261 0.889321 0.296352 H\n0.560739 0.110679 0.796352 H\n0.060739 0.389321 0.203648 H\n0.663865 0.322422 0.259010 H\n0.163865 0.177578 0.740990 H\n0.336135 0.822422 0.240990 H\n0.836135 0.677578 0.759010 H\n0.336135 0.677578 0.740990 H\n0.836135 0.822422 0.259010 H\n0.663865 0.177578 0.759010 H\n0.163865 0.322422 0.240990 H\n0.440892 0.472467 0.236615 H\n0.940892 0.027533 0.763385 H\n0.559108 0.972467 0.263385 H\n0.059108 0.527533 0.736615 H\n0.559108 0.527533 0.763385 H\n0.059108 0.972467 0.236615 H\n0.440892 0.027533 0.736615 H\n0.940892 0.472467 0.263385 H\n0.450087 0.474531 0.150600 H\n0.950087 0.025469 0.849400 H\n0.549913 0.974530 0.349400 H\n0.049913 0.525470 0.650600 H\n0.549913 0.525470 0.849400 H\n0.049913 0.974530 0.150600 H\n0.450087 0.025469 0.650600 H\n0.950087 0.474531 0.349400 H\n0.552151 0.104803 0.133598 H\n0.052151 0.395197 0.866402 H\n0.447849 0.604803 0.366402 H\n0.947849 0.895197 0.633598 H\n0.447849 0.895197 0.866402 H\n0.947849 0.604803 0.133598 H\n0.552151 0.395197 0.633598 H\n0.052151 0.104803 0.366402 H\n0.524184 0.211331 0.120002 H\n0.024184 0.288669 0.879998 H\n0.475816 0.711331 0.379998 H\n0.975816 0.788669 0.620002 H\n0.475816 0.788669 0.879998 H\n0.975816 0.711331 0.120002 H\n0.524184 0.288669 0.620002 H\n0.024184 0.211331 0.379998 H\n0.737659 0.061681 0.162307 H\n0.237659 0.438319 0.837693 H\n0.262341 0.561681 0.337693 H\n0.762341 0.938319 0.662307 H\n0.262341 0.938319 0.837693 H\n0.762341 0.561681 0.162307 H\n0.737659 0.438319 0.662307 H\n0.237659 0.061681 0.337693 H\n0.854446 0.135109 0.171553 H\n0.354446 0.364891 0.828447 H\n0.145554 0.635109 0.328447 H\n0.645554 0.864891 0.671553 H\n0.145554 0.864891 0.828447 H\n0.645554 0.635109 0.171553 H\n0.854446 0.364891 0.671553 H\n0.354446 0.135109 0.328447 H\n0.842743 0.398262 0.493035 H\n0.342743 0.101738 0.506965 H\n0.157257 0.898262 0.006965 H\n0.657257 0.601738 0.993035 H\n0.157257 0.601738 0.506965 H\n0.657257 0.898262 0.493035 H\n0.842743 0.101738 0.993035 H\n0.342743 0.398262 0.006965 H\n0.830703 0.289750 0.487617 H\n0.330703 0.210250 0.512383 H\n0.169297 0.789750 0.012383 H\n0.669297 0.710250 0.987617 H\n0.169297 0.710250 0.512383 H\n0.669297 0.789750 0.487617 H\n0.830703 0.210250 0.987617 H\n0.330703 0.289750 0.012383 H\n0.672796 0.480950 0.470728 H\n0.172796 0.019050 0.529272 H\n0.327204 0.980950 0.029272 H\n0.827204 0.519050 0.970728 H\n0.327204 0.519050 0.529272 H\n0.827204 0.980950 0.470728 H\n0.672796 0.019050 0.970728 H\n0.172796 0.480950 0.029272 H\n0.545784 0.431784 0.442819 H\n0.045784 0.068216 0.557181 H\n0.454216 0.931784 0.057181 H\n0.954216 0.568216 0.942819 H\n0.454216 0.568216 0.557181 H\n0.954216 0.931784 0.442819 H\n0.545784 0.068216 0.942819 H\n0.045784 0.431784 0.057181 H\n0.561084 0.393300 0.198130 C\n0.061084 0.106700 0.801870 C\n0.438916 0.893300 0.301870 C\n0.938916 0.606700 0.698130 C\n0.438916 0.606700 0.801870 C\n0.938916 0.893300 0.198130 C\n0.561084 0.106700 0.698130 C\n0.061084 0.393300 0.301870 C\n0.692616 0.181240 0.145257 C\n0.192616 0.318760 0.854743 C\n0.307384 0.681240 0.354743 C\n0.807384 0.818760 0.645257 C\n0.307384 0.818760 0.854743 C\n0.807384 0.681240 0.145257 C\n0.692616 0.318760 0.645257 C\n0.192616 0.181240 0.354743 C\n0.681125 0.353141 0.464474 C\n0.181125 0.146859 0.535526 C\n0.318875 0.853141 0.035526 C\n0.818875 0.646859 0.964474 C\n0.318875 0.646859 0.535526 C\n0.818875 0.853141 0.464474 C\n0.681125 0.146859 0.964474 C\n0.181125 0.353141 0.035526 C\n0.615302 0.357129 0.121494 S\n0.115302 0.142871 0.878506 S\n0.384698 0.857129 0.378506 S\n0.884698 0.642871 0.621494 S\n0.384698 0.642871 0.878506 S\n0.884698 0.857129 0.121494 S\n0.615302 0.142871 0.621494 S\n0.115302 0.357129 0.378506 S\n0.754157 0.283604 0.144862 S\n0.254157 0.216396 0.855138 S\n0.245843 0.783604 0.355138 S\n0.745843 0.716396 0.644862 S\n0.245843 0.716396 0.855138 S\n0.745843 0.783604 0.144862 S\n0.754157 0.216396 0.644862 S\n0.254157 0.283604 0.355138 S\n0.593898 0.267287 0.445922 S\n0.093898 0.232713 0.554078 S\n0.406102 0.767287 0.054078 S\n0.906102 0.732713 0.945922 S\n0.406102 0.732713 0.554078 S\n0.906102 0.767287 0.445922 S\n0.593898 0.232713 0.945922 S\n0.093898 0.267287 0.054078 S\n0.599608 0.366336 0.254775 N\n0.099608 0.133664 0.745225 N\n0.400392 0.866336 0.245225 N\n0.900392 0.633664 0.754775 N\n0.400392 0.633664 0.745225 N\n0.900392 0.866336 0.254775 N\n0.599608 0.133664 0.754775 N\n0.099608 0.366336 0.245225 N\n0.478024 0.450538 0.194112 N\n0.978024 0.049462 0.805888 N\n0.521976 0.950538 0.305888 N\n0.021976 0.549462 0.694112 N\n0.521976 0.549462 0.805888 N\n0.021976 0.950538 0.194112 N\n0.478024 0.049462 0.694112 N\n0.978024 0.450538 0.305888 N\n0.582235 0.165142 0.130747 N\n0.082235 0.334858 0.869253 N\n0.417765 0.665142 0.369253 N\n0.917765 0.834858 0.630747 N\n0.417765 0.834858 0.869253 N\n0.917765 0.665142 0.130747 N\n0.582235 0.334858 0.630747 N\n0.082235 0.165142 0.369253 N\n0.768825 0.121913 0.159717 N\n0.268825 0.378087 0.840283 N\n0.231175 0.621913 0.340283 N\n0.731175 0.878087 0.659717 N\n0.231175 0.878087 0.840283 N\n0.731175 0.621913 0.159717 N\n0.768825 0.378087 0.659717 N\n0.268825 0.121913 0.340283 N\n0.792723 0.346966 0.483463 N\n0.292723 0.153034 0.516537 N\n0.207277 0.846966 0.016537 N\n0.707277 0.653034 0.983463 N\n0.207277 0.653034 0.516537 N\n0.707277 0.846966 0.483463 N\n0.792723 0.153034 0.983463 N\n0.292723 0.346966 0.016537 N\n0.628364 0.426886 0.462186 N\n0.128364 0.073114 0.537814 N\n0.371636 0.926886 0.037814 N\n0.871636 0.573114 0.962186 N\n0.371636 0.573114 0.537814 N\n0.871636 0.926886 0.462186 N\n0.628364 0.073114 0.962186 N\n0.128364 0.426886 0.037814 N\n0.549466 0.168641 0.304069 Cl\n0.049466 0.331359 0.695931 Cl\n0.450534 0.668641 0.195931 Cl\n0.950534 0.831359 0.804069 Cl\n0.450534 0.831359 0.695931 Cl\n0.950534 0.668641 0.304069 Cl\n0.549466 0.331359 0.804069 Cl\n0.049466 0.168641 0.195931 Cl\n0.814860 0.256908 0.330966 Cl\n0.314860 0.243092 0.669034 Cl\n0.185140 0.756908 0.169034 Cl\n0.685140 0.743092 0.830966 Cl\n0.185140 0.743092 0.669034 Cl\n0.685140 0.756908 0.330966 Cl\n0.814860 0.243092 0.830966 Cl\n0.314860 0.256908 0.169034 Cl\n0.840622 0.144153 0.469894 Cl\n0.340622 0.355847 0.530106 Cl\n0.159378 0.644153 0.030106 Cl\n0.659378 0.855847 0.969894 Cl\n0.159378 0.855847 0.530106 Cl\n0.659378 0.644153 0.469894 Cl\n0.840622 0.355847 0.969894 Cl\n0.340622 0.144153 0.030106 Cl\n0.786598 0.049795 0.326789 Cl\n0.286598 0.450205 0.673211 Cl\n0.213402 0.549795 0.173211 Cl\n0.713402 0.950205 0.826789 Cl\n0.213402 0.950205 0.673211 Cl\n0.713402 0.549795 0.326789 Cl\n0.786598 0.450205 0.826789 Cl\n0.286598 0.049795 0.173211 Cl\n0.574643 0.060641 0.442776 Cl\n0.074643 0.439359 0.557224 Cl\n0.425357 0.560641 0.057224 Cl\n0.925357 0.939359 0.942776 Cl\n0.425357 0.939359 0.557224 Cl\n0.925357 0.560641 0.442776 Cl\n0.574643 0.439359 0.942776 Cl\n0.074643 0.060641 0.057224 Cl\n0.904076 0.463698 0.149841 Cl\n0.404076 0.036302 0.850159 Cl\n0.095924 0.963698 0.350159 Cl\n0.595924 0.536302 0.649841 Cl\n0.095924 0.536302 0.850159 Cl\n0.595924 0.963698 0.149841 Cl\n0.904076 0.036302 0.649841 Cl\n0.404076 0.463698 0.350159 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Re-S",
"density": 2.2203171893955416,
"density_atomic": 0.06607861456164282,
"volume": 3753.105322277119,
"volume_molar": 9.113600216878217,
"formula_full": "Re8 H96 C24 S24 N48 Cl48",
"formula_reduced": "ReH12C3S3(NCl)6",
"formula_anonymous": "AB3C3D6E6F12",
"energy": -1383.39971652,
"energy_per_atom": -5.578224663387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1324.52771652,
"band_gap": 1.0428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.828000Z",
"spacegroup": 61
},
{
"id": "mp-695172",
"created_at": "2022-09-04T14:46:17.334751Z",
"structure_string": "Cs1 Mg12 Al25 Si29 O108\n1.0\n-9.839643 0.000000 0.000000\n4.887377 8.680838 0.000000\n0.004010 -0.000068 -28.367305\nCs Mg Al Si O\n1 12 25 29 108\ndirect\n0.004723 0.009454 0.083347 Cs\n0.329767 0.659636 0.916339 Mg\n0.330395 0.665141 0.416773 Mg\n0.328812 0.658490 0.749997 Mg\n0.330379 0.665130 0.583248 Mg\n0.329113 0.659796 0.250252 Mg\n0.331659 0.664003 0.083337 Mg\n0.665773 0.331805 0.916397 Mg\n0.666708 0.332559 0.750029 Mg\n0.667123 0.329862 0.583158 Mg\n0.667088 0.329755 0.416847 Mg\n0.666536 0.331500 0.250221 Mg\n0.661846 0.323307 0.083271 Mg\n0.266355 0.898789 0.499991 Al\n0.499952 0.999874 0.083441 Al\n0.500189 0.496841 0.916720 Al\n0.499269 0.500015 0.583553 Al\n0.501052 0.497645 0.250663 Al\n0.500717 0.497063 0.749569 Al\n0.499295 0.500040 0.416478 Al\n0.500926 0.497441 0.083182 Al\n0.377482 0.266524 0.833153 Al\n0.379019 0.264936 0.167081 Al\n0.996753 0.497572 0.916251 Al\n0.995937 0.496924 0.582639 Al\n0.996570 0.497221 0.750136 Al\n0.995927 0.496946 0.417397 Al\n0.996654 0.496944 0.250063 Al\n0.996509 0.497354 0.083376 Al\n0.364790 0.102869 0.999712 Al\n0.359797 0.099210 0.666437 Al\n0.359292 0.099314 0.333818 Al\n0.886102 0.264609 0.999614 Al\n0.890465 0.266641 0.333222 Al\n0.890520 0.266878 0.666930 Al\n0.741390 0.099928 0.833070 Al\n0.740928 0.100196 0.500025 Al\n0.738682 0.103459 0.166958 Al\n0.267835 0.896630 0.833076 Si\n0.267213 0.892827 0.166962 Si\n0.499873 0.999552 0.750157 Si\n0.502246 0.999882 0.416143 Si\n0.103491 0.730457 0.999879 Si\n0.101508 0.728221 0.666391 Si\n0.101561 0.728332 0.333707 Si\n0.625428 0.893092 0.999708 Si\n0.631254 0.897342 0.667626 Si\n0.631567 0.897259 0.332640 Si\n0.626448 0.728636 0.833216 Si\n0.624585 0.729240 0.500007 Si\n0.626594 0.730332 0.166801 Si\n0.111195 0.379367 0.833251 Si\n0.111702 0.379037 0.500006 Si\n0.112046 0.378912 0.166815 Si\n0.732621 0.628027 0.666008 Si\n0.733889 0.629195 0.999553 Si\n0.732858 0.628110 0.334123 Si\n0.268410 0.379440 0.666645 Si\n0.266724 0.379131 0.999878 Si\n0.268265 0.379540 0.333412 Si\n0.897358 0.631147 0.833211 Si\n0.892225 0.626831 0.500000 Si\n0.895818 0.629569 0.167118 Si\n0.376159 0.270201 0.500004 Si\n0.500181 0.999351 0.915669 Si\n0.502209 0.999829 0.583920 Si\n0.499279 0.999349 0.250708 Si\n0.213273 0.912948 0.001111 O\n0.215922 0.909086 0.666541 O\n0.215773 0.909090 0.333550 O\n0.083865 0.765808 0.833228 O\n0.070548 0.763322 0.499995 O\n0.079504 0.769593 0.168323 O\n0.353759 0.868550 0.881375 O\n0.353920 0.869120 0.784665 O\n0.358906 0.870746 0.551426 O\n0.358860 0.870723 0.448589 O\n0.352085 0.869886 0.216727 O\n0.347391 0.856852 0.120822 O\n0.517857 0.869972 0.949876 O\n0.520028 0.871987 0.619543 O\n0.516429 0.868488 0.284627 O\n0.516652 0.869086 0.715885 O\n0.520131 0.872003 0.380621 O\n0.509522 0.856977 0.045836 O\n0.133309 0.650644 0.713934 O\n0.133019 0.651107 0.047202 O\n0.134151 0.651811 0.952484 O\n0.132528 0.649029 0.380865 O\n0.132489 0.649024 0.619191 O\n0.133238 0.650524 0.286185 O\n0.693258 0.909345 0.833216 O\n0.694171 0.910082 0.500010 O\n0.699403 0.912995 0.165580 O\n0.690270 0.769621 0.998332 O\n0.682543 0.764289 0.666561 O\n0.682769 0.764226 0.333551 O\n0.141544 0.493033 0.879928 O\n0.141914 0.489663 0.546885 O\n0.141530 0.492642 0.213339 O\n0.141175 0.493019 0.786658 O\n0.141941 0.489664 0.453128 O\n0.140283 0.490412 0.119823 O\n0.516469 0.650439 0.880537 O\n0.514097 0.651475 0.547322 O\n0.517619 0.651785 0.214215 O\n0.516590 0.650318 0.785902 O\n0.514114 0.651500 0.452687 O\n0.517939 0.651307 0.119478 O\n0.350904 0.492763 0.953375 O\n0.351981 0.493272 0.713125 O\n0.350190 0.492928 0.619783 O\n0.350221 0.493016 0.380242 O\n0.351712 0.493500 0.286889 O\n0.349985 0.490656 0.046840 O\n0.774486 0.695352 0.833260 O\n0.763936 0.685412 0.499996 O\n0.775498 0.697502 0.166270 O\n0.081722 0.311524 0.001077 O\n0.085213 0.315822 0.666868 O\n0.085115 0.315739 0.333154 O\n0.921830 0.697324 0.000415 O\n0.919452 0.693446 0.666005 O\n0.919598 0.693561 0.334059 O\n0.231203 0.315541 0.833276 O\n0.229414 0.310966 0.165624 O\n0.238518 0.317928 0.500005 O\n0.658703 0.522732 0.952747 O\n0.658144 0.523115 0.713106 O\n0.656403 0.520937 0.618789 O\n0.658473 0.523342 0.286993 O\n0.660364 0.527697 0.047229 O\n0.656437 0.520916 0.381286 O\n0.494645 0.348682 0.883245 O\n0.486295 0.348989 0.547436 O\n0.494333 0.348146 0.217389 O\n0.495060 0.348675 0.783048 O\n0.486273 0.348982 0.452572 O\n0.493739 0.349449 0.116912 O\n0.866144 0.525714 0.880285 O\n0.858958 0.516238 0.546617 O\n0.864372 0.523135 0.213954 O\n0.866042 0.525455 0.786207 O\n0.858956 0.516278 0.453379 O\n0.867886 0.528136 0.119428 O\n0.307513 0.241228 0.999313 O\n0.318481 0.247795 0.666388 O\n0.318307 0.248003 0.333644 O\n0.300211 0.067525 0.833181 O\n0.308908 0.088778 0.499997 O\n0.294146 0.063536 0.165658 O\n0.854032 0.348707 0.716946 O\n0.856146 0.348830 0.383382 O\n0.854359 0.348838 0.283307 O\n0.854118 0.347964 0.949294 O\n0.856187 0.348846 0.616689 O\n0.855979 0.349434 0.049783 O\n0.481846 0.124026 0.616664 O\n0.475715 0.119225 0.948205 O\n0.477572 0.120163 0.283801 O\n0.477751 0.119454 0.716710 O\n0.481751 0.124029 0.383451 O\n0.486102 0.133991 0.047652 O\n0.642766 0.120592 0.882854 O\n0.641961 0.120172 0.783261 O\n0.644976 0.122523 0.550530 O\n0.645035 0.122550 0.449507 O\n0.643351 0.119481 0.218337 O\n0.647964 0.133979 0.118994 O\n0.930026 0.248195 0.833280 O\n0.934724 0.241495 0.500007 O\n0.933684 0.241439 0.167356 O\n0.769025 0.063505 0.001016 O\n0.769591 0.068119 0.667710 O\n0.769744 0.068015 0.332445 O\n",
"nsites": 175,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Cs-Mg-O-Si",
"density": 2.495586114718589,
"density_atomic": 0.07222357423828754,
"volume": 2423.0315633870705,
"volume_molar": 8.338192651794172,
"formula_full": "Cs1 Mg12 Al25 Si29 O108",
"formula_reduced": "CsMg12Al25Si29O108",
"formula_anonymous": "AB12C25D29E108",
"energy": -1384.3103509,
"energy_per_atom": -7.910344862285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1310.1143509,
"band_gap": 4.346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.665000Z",
"spacegroup": 1
},
{
"id": "mp-605642",
"created_at": "2022-09-04T14:47:28.084906Z",
"structure_string": "K16 B48 H32 O96\n1.0\n11.551818 0.000000 0.000000\n0.000000 11.551818 0.000000\n0.000000 0.000000 16.702980\nK B H O\n16 48 32 96\ndirect\n0.000000 0.500000 0.483669 K\n0.500000 0.000000 0.016331 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.239099 K\n0.000000 0.000000 0.250000 K\n0.500000 0.000000 0.516331 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.260901 K\n0.000000 0.000000 0.750000 K\n0.500000 0.000000 0.760901 K\n0.500000 0.500000 0.250000 K\n0.000000 0.500000 0.739099 K\n0.000000 0.500000 0.983669 K\n0.500000 0.500000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.731909 0.557103 0.613331 B\n0.231909 0.057103 0.386669 B\n0.057103 0.231909 0.113331 B\n0.766961 0.653351 0.150103 B\n0.557103 0.731909 0.886669 B\n0.138108 0.246855 0.357987 B\n0.361892 0.253145 0.642013 B\n0.653351 0.766961 0.349897 B\n0.268091 0.557103 0.113331 B\n0.746855 0.638108 0.857987 B\n0.653351 0.233039 0.849897 B\n0.057103 0.768091 0.613331 B\n0.861892 0.753145 0.357987 B\n0.346649 0.233039 0.349897 B\n0.638108 0.253145 0.142013 B\n0.861892 0.246855 0.857987 B\n0.246855 0.138108 0.142013 B\n0.346649 0.766961 0.849897 B\n0.442897 0.731909 0.386669 B\n0.638108 0.746855 0.642013 B\n0.557103 0.268091 0.386669 B\n0.766961 0.346649 0.650103 B\n0.138108 0.753145 0.857987 B\n0.266961 0.153351 0.849897 B\n0.846649 0.266961 0.150103 B\n0.361892 0.746855 0.142013 B\n0.846649 0.733039 0.650103 B\n0.746855 0.361892 0.357987 B\n0.268091 0.442897 0.613331 B\n0.266961 0.846649 0.349897 B\n0.942897 0.231909 0.613331 B\n0.442897 0.268091 0.886669 B\n0.233039 0.346649 0.150103 B\n0.253145 0.361892 0.857987 B\n0.768091 0.942897 0.386669 B\n0.153351 0.733039 0.150103 B\n0.153351 0.266961 0.650103 B\n0.753145 0.861892 0.142013 B\n0.731909 0.442897 0.113331 B\n0.753145 0.138108 0.642013 B\n0.733039 0.153351 0.349897 B\n0.733039 0.846649 0.849897 B\n0.231909 0.942897 0.886669 B\n0.942897 0.768091 0.113331 B\n0.246855 0.861892 0.642013 B\n0.233039 0.653351 0.650103 B\n0.768091 0.057103 0.886669 B\n0.253145 0.638108 0.357987 B\n0.279872 0.032819 0.640831 H\n0.220128 0.467181 0.359169 H\n0.464798 0.760544 0.991217 H\n0.964798 0.739456 0.508783 H\n0.260544 0.035202 0.991217 H\n0.532819 0.779872 0.140831 H\n0.967181 0.720128 0.859169 H\n0.260544 0.964798 0.491217 H\n0.467181 0.779872 0.640831 H\n0.760544 0.535202 0.008783 H\n0.739456 0.035202 0.491217 H\n0.239456 0.464798 0.008783 H\n0.779872 0.532819 0.359169 H\n0.535202 0.760544 0.491217 H\n0.739456 0.964798 0.991217 H\n0.532819 0.220128 0.640831 H\n0.220128 0.532819 0.859169 H\n0.239456 0.535202 0.508783 H\n0.720128 0.967181 0.640831 H\n0.032819 0.279872 0.859169 H\n0.032819 0.720128 0.359169 H\n0.464798 0.239456 0.491217 H\n0.964798 0.260544 0.008783 H\n0.279872 0.967181 0.140831 H\n0.467181 0.220128 0.140831 H\n0.035202 0.739456 0.008783 H\n0.535202 0.239456 0.991217 H\n0.967181 0.279872 0.359169 H\n0.760544 0.464798 0.508783 H\n0.720128 0.032819 0.140831 H\n0.035202 0.260544 0.508783 H\n0.779872 0.467181 0.859169 H\n0.708514 0.448724 0.655986 O\n0.800735 0.255115 0.346778 O\n0.542959 0.819239 0.643328 O\n0.208514 0.051276 0.844014 O\n0.115827 0.660419 0.640411 O\n0.448724 0.708514 0.844014 O\n0.761369 0.042142 0.974603 O\n0.042959 0.680761 0.856672 O\n0.160419 0.615827 0.140411 O\n0.660419 0.115827 0.859589 O\n0.127916 0.131178 0.371161 O\n0.319239 0.957041 0.643328 O\n0.372084 0.368822 0.628839 O\n0.042142 0.238631 0.025397 O\n0.384173 0.160419 0.859589 O\n0.948724 0.208514 0.155986 O\n0.791486 0.948724 0.844014 O\n0.238631 0.957858 0.974603 O\n0.819239 0.457041 0.356672 O\n0.042959 0.319239 0.356672 O\n0.160419 0.384173 0.640411 O\n0.115827 0.339581 0.140411 O\n0.319239 0.042959 0.143328 O\n0.948724 0.791486 0.655986 O\n0.708514 0.551276 0.155986 O\n0.744885 0.800735 0.653222 O\n0.180761 0.542959 0.356672 O\n0.884173 0.339581 0.640411 O\n0.291486 0.551276 0.655986 O\n0.744885 0.199265 0.153222 O\n0.244885 0.699265 0.846778 O\n0.042142 0.761369 0.525397 O\n0.680761 0.042959 0.643328 O\n0.199265 0.255115 0.846778 O\n0.368822 0.627916 0.371161 O\n0.957041 0.319239 0.856672 O\n0.457041 0.180761 0.643328 O\n0.131178 0.127916 0.128839 O\n0.131178 0.872084 0.628839 O\n0.680761 0.957041 0.143328 O\n0.300735 0.244885 0.153222 O\n0.180761 0.457041 0.856672 O\n0.551276 0.708514 0.344014 O\n0.755115 0.699265 0.346778 O\n0.839581 0.384173 0.140411 O\n0.615827 0.839581 0.859589 O\n0.551276 0.291486 0.844014 O\n0.957858 0.238631 0.525397 O\n0.051276 0.208514 0.655986 O\n0.542959 0.180761 0.143328 O\n0.839581 0.615827 0.640411 O\n0.238631 0.042142 0.474603 O\n0.957041 0.680761 0.356672 O\n0.627916 0.631178 0.628839 O\n0.884173 0.660419 0.140411 O\n0.738631 0.457858 0.025397 O\n0.957858 0.761369 0.025397 O\n0.738631 0.542142 0.525397 O\n0.699265 0.244885 0.653222 O\n0.699265 0.755115 0.153222 O\n0.339581 0.115827 0.359589 O\n0.457858 0.261369 0.974603 O\n0.627916 0.368822 0.128839 O\n0.755115 0.300735 0.846778 O\n0.868822 0.872084 0.128839 O\n0.300735 0.755115 0.653222 O\n0.660419 0.884173 0.359589 O\n0.448724 0.291486 0.344014 O\n0.291486 0.448724 0.155986 O\n0.761369 0.957858 0.474603 O\n0.791486 0.051276 0.344014 O\n0.819239 0.542959 0.856672 O\n0.872084 0.131178 0.871161 O\n0.199265 0.744885 0.346778 O\n0.457041 0.819239 0.143328 O\n0.615827 0.160419 0.359589 O\n0.868822 0.127916 0.628839 O\n0.372084 0.631178 0.128839 O\n0.457858 0.738631 0.474603 O\n0.261369 0.457858 0.525397 O\n0.244885 0.300735 0.346778 O\n0.255115 0.199265 0.653222 O\n0.339581 0.884173 0.859589 O\n0.255115 0.800735 0.153222 O\n0.368822 0.372084 0.871161 O\n0.127916 0.868822 0.871161 O\n0.384173 0.839581 0.359589 O\n0.051276 0.791486 0.155986 O\n0.208514 0.948724 0.344014 O\n0.261369 0.542142 0.025397 O\n0.542142 0.738631 0.974603 O\n0.872084 0.868822 0.371161 O\n0.800735 0.744885 0.846778 O\n0.631178 0.627916 0.871161 O\n0.542142 0.261369 0.474603 O\n0.631178 0.372084 0.371161 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.0209510405128848,
"density_atomic": 0.08614034201172044,
"volume": 2228.9207996629043,
"volume_molar": 6.991080624198839,
"formula_full": "K16 B48 H32 O96",
"formula_reduced": "KB3(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -1385.32100203,
"energy_per_atom": -7.215213552239583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1319.36900203,
"band_gap": 4.8267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.056000Z",
"spacegroup": 130
},
{
"id": "mp-680193",
"created_at": "2022-09-04T14:46:39.790602Z",
"structure_string": "Ca32 Al48 O104\n1.0\n5.342970 0.000000 0.000000\n0.000000 17.898833 0.000000\n0.000000 0.000000 21.285240\nCa Al O\n32 48 104\ndirect\n0.477202 0.086879 0.494293 Ca\n0.022798 0.586879 0.505707 Ca\n0.529766 0.087022 0.756290 Ca\n0.510214 0.582729 0.124708 Ca\n0.989786 0.917271 0.624708 Ca\n0.006969 0.098154 0.624921 Ca\n0.522798 0.086879 0.994293 Ca\n0.493031 0.598154 0.375079 Ca\n0.993031 0.098154 0.124921 Ca\n0.489786 0.582729 0.624708 Ca\n0.989786 0.082729 0.875292 Ca\n0.529766 0.912978 0.743710 Ca\n0.470234 0.087022 0.256290 Ca\n0.022798 0.413121 0.994293 Ca\n0.029766 0.412978 0.756290 Ca\n0.506969 0.598154 0.875079 Ca\n0.493031 0.401846 0.124921 Ca\n0.970234 0.587022 0.243710 Ca\n0.993031 0.901846 0.375079 Ca\n0.977202 0.586879 0.005707 Ca\n0.510214 0.417271 0.375292 Ca\n0.470234 0.912978 0.243710 Ca\n0.522798 0.913121 0.505707 Ca\n0.506969 0.401846 0.624921 Ca\n0.029766 0.587022 0.743710 Ca\n0.006969 0.901846 0.875079 Ca\n0.010214 0.082729 0.375292 Ca\n0.477202 0.913121 0.005707 Ca\n0.489786 0.417271 0.875292 Ca\n0.970234 0.412978 0.256290 Ca\n0.010214 0.917271 0.124708 Ca\n0.977202 0.413121 0.494293 Ca\n0.483937 0.500000 0.250000 Al\n0.002377 0.283756 0.624846 Al\n0.608177 0.706823 0.742770 Al\n0.101225 0.793374 0.507310 Al\n0.601225 0.293374 0.992690 Al\n0.502377 0.783756 0.875154 Al\n0.504133 0.009483 0.624945 Al\n0.891823 0.206823 0.257230 Al\n0.495867 0.009483 0.124945 Al\n0.997623 0.716244 0.375154 Al\n0.936081 0.296827 0.875386 Al\n0.891823 0.793177 0.242770 Al\n0.601225 0.706626 0.507310 Al\n0.997623 0.283756 0.124846 Al\n0.936081 0.703173 0.624614 Al\n0.398775 0.706626 0.007310 Al\n0.004133 0.490517 0.624945 Al\n0.436081 0.796827 0.624614 Al\n0.995867 0.509483 0.375055 Al\n0.000000 0.000000 0.000000 Al\n0.004133 0.509483 0.875055 Al\n0.898775 0.793374 0.007310 Al\n0.563919 0.203173 0.375386 Al\n0.516063 0.500000 0.750000 Al\n0.608177 0.293177 0.757230 Al\n0.398775 0.293374 0.492690 Al\n0.391823 0.293177 0.257230 Al\n0.495867 0.990517 0.375055 Al\n0.108177 0.206823 0.757230 Al\n0.995867 0.490517 0.124945 Al\n0.504133 0.990517 0.875055 Al\n0.983937 0.000000 0.250000 Al\n0.016063 0.000000 0.750000 Al\n0.391823 0.706823 0.242770 Al\n0.101225 0.206626 0.992690 Al\n0.563919 0.796827 0.124614 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.063919 0.296827 0.375386 Al\n0.436081 0.203173 0.875386 Al\n0.898775 0.206626 0.492690 Al\n0.497623 0.216244 0.124846 Al\n0.108177 0.793177 0.742770 Al\n0.500000 0.500000 0.000000 Al\n0.497623 0.783756 0.375154 Al\n0.002377 0.716244 0.875154 Al\n0.502377 0.216244 0.624846 Al\n0.063919 0.703173 0.124614 Al\n0.979253 0.115663 0.990366 O\n0.737953 0.994531 0.311724 O\n0.469221 0.892006 0.124963 O\n0.530779 0.892006 0.624963 O\n0.751377 0.990406 0.938452 O\n0.737953 0.005469 0.188276 O\n0.826913 0.222575 0.574621 O\n0.431007 0.213211 0.783006 O\n0.494838 0.615147 0.740251 O\n0.479253 0.384337 0.990366 O\n0.494838 0.384853 0.759749 O\n0.495438 0.881563 0.875797 O\n0.994838 0.115147 0.759749 O\n0.995438 0.618437 0.875797 O\n0.101153 0.790684 0.624172 O\n0.248979 0.995634 0.937094 O\n0.504562 0.881563 0.375797 O\n0.180452 0.775648 0.824123 O\n0.237953 0.494531 0.188276 O\n0.030779 0.392006 0.875037 O\n0.736794 0.508613 0.312709 O\n0.262047 0.005469 0.688276 O\n0.004562 0.381563 0.124203 O\n0.969221 0.607994 0.124963 O\n0.748623 0.509594 0.438452 O\n0.573827 0.787480 0.032150 O\n0.173087 0.777425 0.425379 O\n0.762047 0.494531 0.688276 O\n0.398847 0.290684 0.375828 O\n0.505162 0.615147 0.240251 O\n0.398847 0.709316 0.124172 O\n0.819548 0.224352 0.175877 O\n0.931007 0.713211 0.716994 O\n0.673087 0.722575 0.425379 O\n0.601153 0.709316 0.624172 O\n0.068993 0.713211 0.216994 O\n0.173087 0.222575 0.074621 O\n0.680452 0.724352 0.824123 O\n0.319548 0.724352 0.324123 O\n0.680452 0.275648 0.675877 O\n0.969221 0.392006 0.375037 O\n0.751021 0.004366 0.062906 O\n0.748623 0.490406 0.061548 O\n0.326913 0.277425 0.574621 O\n0.819548 0.775648 0.324123 O\n0.073827 0.287480 0.467850 O\n0.495438 0.118437 0.624203 O\n0.236794 0.991387 0.312709 O\n0.568993 0.786789 0.216994 O\n0.005162 0.115147 0.259749 O\n0.263206 0.491387 0.687291 O\n0.530779 0.107994 0.875037 O\n0.926173 0.712520 0.532150 O\n0.426173 0.787480 0.532150 O\n0.469221 0.107994 0.375037 O\n0.763206 0.991387 0.812709 O\n0.520747 0.615663 0.009634 O\n0.898847 0.209316 0.375828 O\n0.979253 0.884337 0.509634 O\n0.601153 0.290684 0.875828 O\n0.504562 0.118437 0.124203 O\n0.262047 0.994531 0.811724 O\n0.251021 0.504366 0.437094 O\n0.826913 0.777425 0.925379 O\n0.263206 0.508613 0.812709 O\n0.236794 0.008613 0.187291 O\n0.180452 0.224352 0.675877 O\n0.751377 0.009594 0.561548 O\n0.005162 0.884853 0.240251 O\n0.068993 0.286789 0.283006 O\n0.479253 0.615663 0.509634 O\n0.319548 0.275648 0.175877 O\n0.073827 0.712520 0.032150 O\n0.426173 0.212520 0.967850 O\n0.520747 0.384337 0.490366 O\n0.994838 0.884853 0.740251 O\n0.237953 0.505469 0.311724 O\n0.995438 0.381563 0.624203 O\n0.748979 0.495634 0.562906 O\n0.568993 0.213211 0.283006 O\n0.004562 0.618437 0.375797 O\n0.248979 0.004366 0.562906 O\n0.326913 0.722575 0.925379 O\n0.898847 0.790684 0.124172 O\n0.748979 0.504366 0.937094 O\n0.101153 0.209316 0.875828 O\n0.926173 0.287480 0.967850 O\n0.573827 0.212520 0.467850 O\n0.763206 0.008613 0.687291 O\n0.736794 0.491387 0.187291 O\n0.762047 0.505469 0.811724 O\n0.030779 0.607994 0.624963 O\n0.931007 0.286789 0.783006 O\n0.251021 0.495634 0.062906 O\n0.673087 0.277425 0.074621 O\n0.251377 0.490406 0.561548 O\n0.431007 0.786789 0.716994 O\n0.248623 0.990406 0.438452 O\n0.505162 0.384853 0.259749 O\n0.751021 0.995634 0.437094 O\n0.020747 0.884337 0.009634 O\n0.251377 0.509594 0.938452 O\n0.020747 0.115663 0.490366 O\n0.248623 0.009594 0.061548 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 3.460090232210454,
"density_atomic": 0.09039237970089675,
"volume": 2035.5698191467638,
"volume_molar": 6.662221727016061,
"formula_full": "Ca32 Al48 O104",
"formula_reduced": "Ca4Al6O13",
"formula_anonymous": "A4B6C13",
"energy": -1385.90863226,
"energy_per_atom": -7.532112131847827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.46063226,
"band_gap": 3.6557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.355000Z",
"spacegroup": 60
},
{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 Sr\n0.215115 0.318853 0.500044 Sr\n0.784840 0.500044 0.181147 Sr\n0.966032 0.999956 0.318853 Sr\n0.465988 0.818853 0.000044 Sr\n0.784885 0.681147 0.499956 Sr\n0.797770 0.085128 0.568576 Al\n0.951474 0.414872 0.931424 Al\n0.866345 0.431424 0.585128 Al\n0.382898 0.068576 0.914872 Al\n0.202230 0.914872 0.431424 Al\n0.048526 0.585128 0.068576 Al\n0.133655 0.568576 0.414872 Al\n0.617102 0.931424 0.085128 Al\n0.373511 0.252893 0.749944 Al\n0.876348 0.247107 0.750056 Al\n0.623455 0.250056 0.752893 Al\n0.126404 0.249944 0.747107 Al\n0.626489 0.747107 0.250056 Al\n0.123652 0.752893 0.249944 Al\n0.376545 0.749944 0.247107 Al\n0.873596 0.750056 0.252893 Al\n0.369514 0.432804 0.580291 Al\n0.882609 0.067196 0.919709 Al\n0.449805 0.419709 0.932804 Al\n0.302318 0.080291 0.567196 Al\n0.630486 0.567196 0.419709 Al\n0.117391 0.932804 0.080291 Al\n0.550195 0.580291 0.067196 Al\n0.697682 0.919709 0.432804 Al\n0.770695 0.250000 0.250000 Al\n0.520695 0.750000 0.750000 Al\n0.229305 0.750000 0.750000 Al\n0.479305 0.250000 0.250000 Al\n0.980980 0.250000 0.250000 Al\n0.730980 0.750000 0.750000 Al\n0.019020 0.750000 0.750000 Al\n0.269020 0.250000 0.250000 Al\n0.111398 0.015615 0.506705 F\n0.133718 0.484385 0.993295 F\n0.118103 0.493295 0.515615 F\n0.627014 0.006705 0.984385 F\n0.888602 0.984385 0.493295 F\n0.866282 0.515615 0.006705 F\n0.881897 0.506705 0.484385 F\n0.372986 0.993295 0.015615 F\n0.612015 0.021993 0.506114 F\n0.640123 0.478007 0.993886 F\n0.618130 0.493886 0.521993 F\n0.134009 0.006114 0.978007 F\n0.387985 0.978007 0.493886 F\n0.359877 0.521993 0.006114 F\n0.381870 0.506114 0.478007 F\n0.865991 0.993886 0.021993 F\n0.735069 0.365385 0.202325 F\n0.802779 0.134615 0.297675 F\n0.437394 0.797675 0.865385 F\n0.600454 0.702325 0.634615 F\n0.264931 0.634615 0.797675 F\n0.197221 0.865385 0.702325 F\n0.562606 0.202325 0.134615 F\n0.399546 0.297675 0.365385 F\n0.821576 0.281352 0.326983 F\n0.929911 0.218648 0.173017 F\n0.648559 0.673017 0.781352 F\n0.602928 0.826983 0.718648 F\n0.178424 0.718648 0.673017 F\n0.070089 0.781352 0.826983 F\n0.351441 0.326983 0.218648 F\n0.397072 0.173017 0.281352 F\n0.988352 0.292569 0.341966 F\n0.122887 0.207431 0.158034 F\n0.830318 0.658034 0.792569 F\n0.780921 0.841966 0.707431 F\n0.011648 0.707431 0.658034 F\n0.877113 0.792569 0.841966 F\n0.169682 0.341966 0.207431 F\n0.219079 0.158034 0.292569 F\n0.628871 0.291701 0.341086 F\n0.761658 0.208299 0.158914 F\n0.469957 0.658914 0.791701 F\n0.420572 0.841086 0.708299 F\n0.371129 0.708299 0.658914 F\n0.238342 0.791701 0.841086 F\n0.530043 0.341086 0.208299 F\n0.579428 0.158914 0.291701 F\n0.715152 0.148946 0.498220 F\n0.862318 0.351054 0.001780 F\n0.713372 0.501780 0.648946 F\n0.364098 0.998220 0.851054 F\n0.284848 0.851054 0.501780 F\n0.137682 0.648946 0.998220 F\n0.286628 0.498220 0.351054 F\n0.635902 0.001780 0.148946 F\n0.886581 0.150161 0.500471 F\n0.037212 0.349839 0.999529 F\n0.887051 0.499529 0.650161 F\n0.536741 0.000471 0.849839 F\n0.113419 0.849839 0.499529 F\n0.962788 0.650161 0.000471 F\n0.112949 0.500471 0.349839 F\n0.463259 0.999529 0.150161 F\n0.962855 0.181175 0.641112 F\n0.285143 0.318825 0.858888 F\n0.103967 0.358888 0.681175 F\n0.644030 0.141112 0.818825 F\n0.037145 0.818825 0.358888 F\n0.714857 0.681175 0.141112 F\n0.896033 0.641112 0.318825 F\n0.355969 0.858888 0.181175 F\n0.463160 0.186050 0.641450 F\n0.790660 0.313950 0.858550 F\n0.604610 0.358550 0.686050 F\n0.149210 0.141450 0.813950 F\n0.536841 0.813950 0.358550 F\n0.209340 0.686050 0.141450 F\n0.395390 0.641450 0.313950 F\n0.850790 0.858550 0.186050 F\n0.704513 0.193848 0.640540 F\n0.038900 0.306152 0.859460 F\n0.845053 0.359460 0.693848 F\n0.398361 0.140540 0.806152 F\n0.295487 0.806152 0.359460 F\n0.961100 0.693848 0.140540 F\n0.154947 0.640540 0.306152 F\n0.601639 0.859460 0.193848 F\n0.520009 0.352779 0.531365 F\n0.904152 0.147221 0.968635 F\n0.551374 0.468635 0.852779 F\n0.372788 0.031365 0.647221 F\n0.479991 0.647221 0.468635 F\n0.095848 0.852779 0.031365 F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 F\n0.785300 0.807322 0.365014 F\n0.216665 0.503892 0.641170 F\n0.861727 0.996108 0.858830 F\n0.357835 0.358830 0.003893 F\n0.220558 0.141170 0.496107 F\n0.783335 0.496107 0.358830 F\n0.138273 0.003893 0.141170 F\n0.642165 0.641170 0.996108 F\n0.779442 0.858830 0.503892 F\n0.388967 0.505991 0.639159 F\n0.034117 0.994009 0.860841 F\n0.528126 0.360841 0.005991 F\n0.394958 0.139159 0.494009 F\n0.611033 0.494009 0.360841 F\n0.965883 0.005991 0.139159 F\n0.471874 0.639159 0.994009 F\n0.605042 0.860841 0.505991 F\n0.134887 0.962395 0.349735 F\n0.947016 0.537605 0.150265 F\n0.984622 0.650265 0.462395 F\n0.597282 0.849735 0.037605 F\n0.865113 0.037605 0.650265 F\n0.052984 0.462395 0.849735 F\n0.015378 0.349735 0.537605 F\n0.402718 0.150265 0.962395 F\n0.050767 0.634924 0.798281 F\n0.983971 0.865076 0.701719 F\n0.349048 0.201719 0.134924 F\n0.185691 0.298281 0.365076 F\n0.949233 0.365076 0.201719 F\n0.016029 0.134924 0.298281 F\n0.650952 0.798281 0.865076 F\n0.814309 0.701719 0.634924 F\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
"energy_per_atom": -6.187676632857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1312.11956576,
"band_gap": 7.1379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
"id": "mp-699932",
"created_at": "2022-09-04T14:43:18.033995Z",
"structure_string": "Ba12 Li8 Mo16 P24 Cl8 O112\n1.0\n9.333587 0.000000 0.000000\n0.000000 15.931387 0.000000\n0.000000 0.000000 18.402499\nBa Li Mo P Cl O\n12 8 16 24 8 112\ndirect\n0.992549 0.552509 0.332012 Ba\n0.924019 0.033395 0.434572 Ba\n0.575981 0.966605 0.934572 Ba\n0.007451 0.052509 0.167988 Ba\n0.507451 0.447491 0.832012 Ba\n0.424019 0.466605 0.565428 Ba\n0.560307 0.510199 0.092263 Ba\n0.492549 0.947491 0.667988 Ba\n0.439693 0.010199 0.407737 Ba\n0.075981 0.533395 0.065428 Ba\n0.060307 0.989801 0.907737 Ba\n0.939693 0.489801 0.592263 Ba\n0.351068 0.947530 0.218021 Li\n0.851068 0.552470 0.781980 Li\n0.148932 0.052470 0.718020 Li\n0.579257 0.088200 0.132635 Li\n0.648932 0.447530 0.281979 Li\n0.420743 0.588200 0.367365 Li\n0.079257 0.411800 0.867365 Li\n0.920743 0.911800 0.632635 Li\n0.284561 0.720362 0.248691 Mo\n0.785865 0.806915 0.251374 Mo\n0.215439 0.279638 0.748691 Mo\n0.282987 0.794795 0.001227 Mo\n0.784561 0.779638 0.751309 Mo\n0.714821 0.294582 0.998650 Mo\n0.717013 0.294795 0.498773 Mo\n0.214821 0.205418 0.001350 Mo\n0.217013 0.205205 0.501227 Mo\n0.782987 0.705205 0.998773 Mo\n0.214135 0.306915 0.248626 Mo\n0.714135 0.193085 0.751374 Mo\n0.285179 0.794582 0.501350 Mo\n0.785179 0.705418 0.498650 Mo\n0.715439 0.220362 0.251309 Mo\n0.285865 0.693085 0.748626 Mo\n0.187638 0.995146 0.557777 P\n0.029152 0.774445 0.376863 P\n0.461605 0.246385 0.374592 P\n0.687638 0.504854 0.442223 P\n0.812362 0.495146 0.942223 P\n0.464253 0.241167 0.625533 P\n0.467240 0.270907 0.124687 P\n0.178563 0.491580 0.730953 P\n0.964253 0.258833 0.374467 P\n0.321437 0.508420 0.230953 P\n0.529152 0.725555 0.623137 P\n0.038395 0.753615 0.874592 P\n0.678563 0.008420 0.269047 P\n0.470848 0.225555 0.876863 P\n0.967240 0.229093 0.875313 P\n0.035747 0.758833 0.125533 P\n0.312362 0.004854 0.057777 P\n0.532760 0.770907 0.375313 P\n0.032760 0.729093 0.624687 P\n0.535747 0.741167 0.874467 P\n0.821437 0.991580 0.769047 P\n0.970848 0.274445 0.123137 P\n0.538395 0.746385 0.125408 P\n0.961605 0.253615 0.625408 P\n0.837732 0.505949 0.187798 Cl\n0.162268 0.005949 0.312202 Cl\n0.836044 0.003920 0.035500 Cl\n0.663956 0.996080 0.535500 Cl\n0.336044 0.496080 0.964500 Cl\n0.337732 0.994051 0.812202 Cl\n0.163956 0.503920 0.464500 Cl\n0.662268 0.494051 0.687798 Cl\n0.450416 0.684311 0.822822 O\n0.439014 0.801040 0.920146 O\n0.302394 0.690715 0.479744 O\n0.796868 0.980249 0.850677 O\n0.874684 0.316878 0.577685 O\n0.945213 0.705946 0.419683 O\n0.703132 0.019751 0.350677 O\n0.566190 0.208403 0.166415 O\n0.440988 0.830901 0.423297 O\n0.127632 0.826438 0.426892 O\n0.624688 0.682638 0.923275 O\n0.259552 0.688273 0.006736 O\n0.864957 0.197363 0.331426 O\n0.639815 0.803522 0.168345 O\n0.479419 0.495699 0.248408 O\n0.625316 0.683122 0.077685 O\n0.531340 0.533378 0.442270 O\n0.219050 0.439001 0.261444 O\n0.197852 0.200831 0.232191 O\n0.875312 0.317362 0.423275 O\n0.054787 0.205946 0.080317 O\n0.940988 0.669099 0.576703 O\n0.560986 0.301040 0.579854 O\n0.291328 0.926631 0.524390 O\n0.694011 0.327093 0.260274 O\n0.298864 0.929200 0.001453 O\n0.444156 0.803613 0.077467 O\n0.135043 0.697363 0.168574 O\n0.072312 0.335695 0.162518 O\n0.124688 0.817362 0.076725 O\n0.798864 0.570800 0.998547 O\n0.791327 0.573369 0.475610 O\n0.697852 0.299169 0.767809 O\n0.572312 0.164305 0.837482 O\n0.780950 0.939001 0.238556 O\n0.860185 0.196478 0.668345 O\n0.066190 0.291597 0.833585 O\n0.805989 0.672907 0.760274 O\n0.882478 0.172955 0.822876 O\n0.927688 0.835695 0.337482 O\n0.375312 0.182638 0.576725 O\n0.433810 0.708403 0.333585 O\n0.445213 0.794054 0.580317 O\n0.617848 0.778958 0.678001 O\n0.125316 0.816878 0.922315 O\n0.059012 0.169099 0.923297 O\n0.520581 0.995699 0.251592 O\n0.055844 0.196387 0.577467 O\n0.139815 0.696478 0.831655 O\n0.979419 0.004301 0.751592 O\n0.244436 0.018414 0.632704 O\n0.296868 0.519751 0.149323 O\n0.117522 0.672955 0.677124 O\n0.933810 0.791597 0.666415 O\n0.719050 0.060999 0.738556 O\n0.755564 0.518414 0.867296 O\n0.427688 0.664305 0.662518 O\n0.744436 0.481586 0.367296 O\n0.627632 0.673562 0.573108 O\n0.945436 0.809730 0.824145 O\n0.729712 0.090066 0.225889 O\n0.201136 0.070800 0.501453 O\n0.203132 0.480249 0.649323 O\n0.872368 0.326438 0.073108 O\n0.240448 0.311727 0.506736 O\n0.708673 0.426631 0.975610 O\n0.229712 0.409934 0.774111 O\n0.635043 0.802637 0.831426 O\n0.031340 0.966622 0.557730 O\n0.382478 0.327045 0.177124 O\n0.302148 0.799169 0.732191 O\n0.364957 0.302637 0.668574 O\n0.555844 0.303613 0.422533 O\n0.468660 0.033378 0.057730 O\n0.802148 0.700831 0.267809 O\n0.117848 0.721042 0.321999 O\n0.131584 0.785447 0.579042 O\n0.270288 0.590066 0.274111 O\n0.020581 0.504301 0.748408 O\n0.374684 0.183122 0.422315 O\n0.944156 0.696387 0.922533 O\n0.559012 0.330901 0.076703 O\n0.868416 0.285447 0.920958 O\n0.054564 0.309730 0.675855 O\n0.208672 0.073369 0.024390 O\n0.280950 0.560999 0.761444 O\n0.802394 0.809285 0.520256 O\n0.631584 0.714553 0.420958 O\n0.445436 0.690270 0.175855 O\n0.360185 0.303522 0.331655 O\n0.701136 0.429200 0.498547 O\n0.554564 0.190270 0.324145 O\n0.194011 0.172907 0.739726 O\n0.372368 0.173562 0.926892 O\n0.770288 0.909934 0.725889 O\n0.697606 0.190715 0.020256 O\n0.305989 0.827093 0.239726 O\n0.197606 0.309285 0.979744 O\n0.882152 0.221042 0.178001 O\n0.255564 0.981586 0.132704 O\n0.049584 0.315689 0.322822 O\n0.368416 0.214553 0.079042 O\n0.759552 0.811727 0.993264 O\n0.060986 0.198960 0.420146 O\n0.968660 0.466622 0.942270 O\n0.382152 0.278958 0.821999 O\n0.740448 0.188273 0.493264 O\n0.549584 0.184311 0.677178 O\n0.939014 0.698960 0.079854 O\n0.617522 0.827045 0.322876 O\n0.554787 0.294054 0.919683 O\n0.950416 0.815689 0.177178 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Mo",
"P",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Li-Mo-O-P",
"density": 3.675849729936488,
"density_atomic": 0.0657799493649361,
"volume": 2736.3961471206107,
"volume_molar": 9.154979318378881,
"formula_full": "Ba12 Li8 Mo16 P24 Cl8 O112",
"formula_reduced": "Ba3Li2Mo4P6(ClO14)2",
"formula_anonymous": "A2B2C3D4E6F28",
"energy": -1386.49593043,
"energy_per_atom": -7.702755169055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1253.40793043,
"band_gap": 2.1138,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9996547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.407000Z",
"spacegroup": 19
},
{
"id": "mp-644802",
"created_at": "2022-09-04T14:39:59.915506Z",
"structure_string": "C136 F40\n1.0\n19.970943 0.000000 0.000000\n0.000000 9.951921 0.000000\n0.000000 3.415914 9.824505\nC F\n136 40\ndirect\n0.286971 0.570526 0.789924 C\n0.786326 0.257132 0.913738 C\n0.320133 0.323248 0.617538 C\n0.321487 0.989361 0.261231 C\n0.321515 0.849253 0.119071 C\n0.379094 0.412968 0.584913 C\n0.213932 0.289458 0.514430 C\n0.122908 0.756552 0.674560 C\n0.250000 0.505826 0.172228 C\n0.879871 0.100852 0.706098 C\n0.620906 0.587032 0.415087 C\n0.808748 0.403775 0.860516 C\n0.576503 0.304744 0.517069 C\n0.786448 0.983578 0.633342 C\n0.250000 0.920853 0.592144 C\n0.171942 0.444690 0.785026 C\n0.596197 0.363220 0.376608 C\n0.377092 0.756552 0.674560 C\n0.861122 0.643678 0.078860 C\n0.713674 0.257132 0.913738 C\n0.098303 0.466460 0.449815 C\n0.880257 0.187657 0.793811 C\n0.213552 0.016422 0.366658 C\n0.075654 0.611773 0.397499 C\n0.828058 0.555310 0.214974 C\n0.634451 0.439175 0.776734 C\n0.309627 0.958983 0.505306 C\n0.998718 0.774770 0.751500 C\n0.881681 0.502431 0.327092 C\n0.865310 0.565701 0.657301 C\n0.714909 0.040812 0.847171 C\n0.190373 0.958983 0.505306 C\n0.809100 0.290372 0.260226 C\n0.713029 0.429474 0.210076 C\n0.786971 0.429474 0.210076 C\n0.690900 0.290372 0.260226 C\n0.424346 0.611773 0.397499 C\n0.380257 0.812343 0.206189 C\n0.178513 0.989361 0.261231 C\n0.365310 0.434299 0.342699 C\n0.634690 0.565701 0.657301 C\n0.618319 0.502431 0.327092 C\n0.750000 0.079147 0.407856 C\n0.381681 0.497569 0.672908 C\n0.865549 0.439175 0.776734 C\n0.213674 0.742868 0.086262 C\n0.584945 0.045702 0.222584 C\n0.179867 0.323248 0.617538 C\n0.619743 0.187657 0.793811 C\n0.132556 0.876862 0.536196 C\n0.365549 0.560825 0.223266 C\n0.638878 0.643678 0.078860 C\n0.401697 0.466460 0.449815 C\n0.679867 0.676752 0.382462 C\n0.903803 0.363220 0.376608 C\n0.713552 0.983578 0.633342 C\n0.001282 0.225230 0.248500 C\n0.691252 0.403775 0.860516 C\n0.879094 0.587032 0.415087 C\n0.620129 0.100852 0.706098 C\n0.134690 0.434299 0.342699 C\n0.308748 0.596225 0.139484 C\n0.361122 0.356322 0.921140 C\n0.119743 0.812343 0.206189 C\n0.097921 0.670796 0.256962 C\n0.118319 0.497569 0.672908 C\n0.403803 0.636780 0.623392 C\n0.286326 0.742868 0.086262 C\n0.808726 0.653057 0.625687 C\n0.902079 0.329204 0.743038 C\n0.074006 0.799468 0.775414 C\n0.076503 0.695256 0.482931 C\n0.084945 0.954298 0.777416 C\n0.191274 0.346943 0.374313 C\n0.867444 0.123138 0.463804 C\n0.134451 0.560825 0.223266 C\n0.098774 0.842232 0.430093 C\n0.308726 0.346943 0.374313 C\n0.574006 0.200532 0.224586 C\n0.367444 0.876862 0.536196 C\n0.215355 0.350761 0.726315 C\n0.690373 0.041017 0.494694 C\n0.286068 0.289458 0.514430 C\n0.820133 0.676752 0.382462 C\n0.915055 0.045702 0.222584 C\n0.901697 0.533540 0.550185 C\n0.671942 0.555310 0.214974 C\n0.715355 0.649239 0.273685 C\n0.924346 0.388227 0.602501 C\n0.678485 0.150747 0.880929 C\n0.309100 0.709628 0.739774 C\n0.286448 0.016422 0.366658 C\n0.821487 0.010639 0.738769 C\n0.190900 0.709628 0.739774 C\n0.785091 0.040812 0.847171 C\n0.402079 0.670796 0.256962 C\n0.901226 0.157768 0.569907 C\n0.786068 0.710542 0.485570 C\n0.622908 0.243448 0.325440 C\n0.877092 0.243448 0.325440 C\n0.713932 0.710542 0.485570 C\n0.598774 0.157768 0.569907 C\n0.178485 0.849253 0.119071 C\n0.250000 0.799538 0.704900 C\n0.678513 0.010639 0.738769 C\n0.284645 0.350761 0.726315 C\n0.498718 0.225230 0.248500 C\n0.096197 0.636780 0.623392 C\n0.501282 0.774770 0.751500 C\n0.191252 0.596225 0.139484 C\n0.750000 0.494174 0.827772 C\n0.328058 0.444690 0.785026 C\n0.213029 0.570526 0.789924 C\n0.821515 0.150747 0.880929 C\n0.575654 0.388227 0.602501 C\n0.784645 0.649239 0.273685 C\n0.750000 0.200462 0.295100 C\n0.598303 0.533540 0.550185 C\n0.138878 0.356322 0.921140 C\n0.285091 0.959188 0.152829 C\n0.415055 0.954298 0.777416 C\n0.809627 0.041017 0.494694 C\n0.597921 0.329204 0.743038 C\n0.425994 0.799468 0.775414 C\n0.120906 0.412968 0.584913 C\n0.925994 0.200532 0.224586 C\n0.750000 0.616850 0.712302 C\n0.214909 0.959188 0.152829 C\n0.632556 0.123138 0.463804 C\n0.423497 0.695256 0.482931 C\n0.379871 0.899148 0.293902 C\n0.923497 0.304744 0.517069 C\n0.691274 0.653057 0.625687 C\n0.120129 0.899148 0.293902 C\n0.250000 0.383150 0.287698 C\n0.401226 0.842232 0.430093 C\n0.481114 0.160650 0.380530 F\n0.586521 0.287710 0.092064 F\n0.055661 0.972745 0.887413 F\n0.981114 0.839350 0.619470 F\n0.513147 0.633728 0.785053 F\n0.315786 0.308329 0.023250 F\n0.392763 0.240037 0.907773 F\n0.059026 0.051878 0.664241 F\n0.413479 0.712290 0.907936 F\n0.086521 0.712290 0.907936 F\n0.986853 0.633728 0.785053 F\n0.444339 0.972745 0.887413 F\n0.518886 0.839350 0.619470 F\n0.184214 0.308329 0.023250 F\n0.151186 0.981637 0.783308 F\n0.013147 0.366272 0.214947 F\n0.848814 0.018363 0.216692 F\n0.486853 0.366272 0.214947 F\n0.913479 0.287710 0.092064 F\n0.348814 0.981637 0.783308 F\n0.018886 0.160650 0.380530 F\n0.958449 0.825439 0.829634 F\n0.684214 0.691671 0.976750 F\n0.944339 0.027255 0.112587 F\n0.559026 0.948122 0.335759 F\n0.607237 0.759963 0.092227 F\n0.458449 0.174561 0.170366 F\n0.407522 0.433189 0.961855 F\n0.041551 0.174561 0.170366 F\n0.592478 0.566811 0.038145 F\n0.907522 0.566811 0.038145 F\n0.107237 0.240037 0.907773 F\n0.892763 0.759963 0.092227 F\n0.440974 0.051878 0.664241 F\n0.940974 0.948122 0.335759 F\n0.555661 0.027255 0.112587 F\n0.815786 0.691671 0.976750 F\n0.541551 0.825439 0.829634 F\n0.092478 0.433189 0.961855 F\n0.651186 0.018363 0.216692 F\n",
"nsites": 176,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.0353853325825564,
"density_atomic": 0.09013562984331963,
"volume": 1952.6129712072363,
"volume_molar": 6.681198955915797,
"formula_full": "C136 F40",
"formula_reduced": "C17F5",
"formula_anonymous": "A5B17",
"energy": -1387.90325794,
"energy_per_atom": -7.885813965568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1369.42325794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0927543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.285000Z",
"spacegroup": 11
},
{
"id": "mp-686484",
"created_at": "2022-09-04T14:44:03.948359Z",
"structure_string": "Li4 Ca36 Mg4 P28 O112\n1.0\n10.418717 0.000000 0.000000\n-5.209249 12.824830 0.000000\n-0.000042 -4.231887 17.542243\nLi Ca Mg P O\n4 36 4 28 112\ndirect\n0.763921 0.533358 0.923600 Li\n0.222588 0.443489 0.405098 Li\n0.965845 0.939402 0.656661 Li\n0.467806 0.939616 0.154467 Li\n0.306950 0.207098 0.964954 Ca\n0.607823 0.208431 0.672848 Ca\n0.314680 0.029822 0.767674 Ca\n0.891083 0.201378 0.967805 Ca\n0.508907 0.034928 0.973108 Ca\n0.723957 0.029915 0.775244 Ca\n0.155762 0.709181 0.712587 Ca\n0.345874 0.708676 0.920029 Ca\n0.564260 0.708563 0.717375 Ca\n0.804725 0.208757 0.462817 Ca\n0.112385 0.208639 0.171520 Ca\n0.934951 0.311062 0.785508 Ca\n0.167489 0.312729 0.575286 Ca\n0.819944 0.029228 0.263745 Ca\n0.365996 0.312861 0.795627 Ca\n0.390634 0.203944 0.470812 Ca\n0.001104 0.027638 0.474661 Ca\n0.219378 0.026014 0.276800 Ca\n0.626834 0.811395 0.529629 Ca\n0.653352 0.709483 0.213762 Ca\n0.845617 0.706569 0.418407 Ca\n0.063513 0.705702 0.217200 Ca\n0.896364 0.813060 0.824422 Ca\n0.199958 0.814812 0.549260 Ca\n0.560087 0.526644 0.524518 Ca\n0.956719 0.527464 0.516369 Ca\n0.430501 0.311465 0.283553 Ca\n0.773073 0.530473 0.723313 Ca\n0.666617 0.310426 0.075784 Ca\n0.861495 0.309411 0.299269 Ca\n0.127035 0.809717 0.031498 Ca\n0.386868 0.808078 0.325176 Ca\n0.698008 0.814599 0.050517 Ca\n0.055930 0.526924 0.023268 Ca\n0.455098 0.527497 0.016120 Ca\n0.276995 0.527286 0.224252 Ca\n0.001069 0.000978 0.002675 Mg\n0.503814 0.002206 0.498795 Mg\n0.253093 0.498795 0.751210 Mg\n0.753940 0.502703 0.251345 Mg\n0.602214 0.206208 0.865026 P\n0.199520 0.910834 0.890490 P\n0.478954 0.912993 0.655880 P\n0.690750 0.911735 0.911164 P\n0.026902 0.598851 0.845111 P\n0.318823 0.595536 0.586311 P\n0.961205 0.410736 0.640398 P\n0.552429 0.597782 0.865300 P\n0.188230 0.412098 0.909672 P\n0.474577 0.408341 0.660618 P\n0.101103 0.203936 0.364747 P\n0.828105 0.101673 0.595695 P\n0.698630 0.910353 0.388871 P\n0.979752 0.913010 0.156431 P\n0.032392 0.098446 0.839974 P\n0.289869 0.101045 0.617463 P\n0.188574 0.914232 0.411042 P\n0.525466 0.602187 0.347688 P\n0.822414 0.600356 0.090832 P\n0.852669 0.705712 0.620420 P\n0.456051 0.406851 0.137873 P\n0.056653 0.600907 0.364333 P\n0.685279 0.409365 0.409799 P\n0.969494 0.411594 0.159545 P\n0.326324 0.099375 0.094482 P\n0.527897 0.100165 0.336751 P\n0.789080 0.096081 0.116654 P\n0.350907 0.701237 0.116200 P\n0.481592 0.243337 0.873967 O\n0.692832 0.243988 0.805685 O\n0.691865 0.244624 0.944141 O\n0.297235 0.031017 0.904281 O\n0.539685 0.077381 0.844642 O\n0.526842 0.032346 0.692117 O\n0.153120 0.875178 0.803723 O\n0.072408 0.892187 0.936113 O\n0.451187 0.892097 0.568638 O\n0.723781 0.031981 0.914915 O\n0.333368 0.854113 0.688245 O\n0.588737 0.873659 0.675093 O\n0.291502 0.854506 0.914733 O\n0.968618 0.667046 0.803556 O\n0.563388 0.877632 0.959259 O\n0.649897 0.847189 0.822513 O\n0.218886 0.647273 0.562665 O\n0.809626 0.888986 0.939384 O\n0.474894 0.668667 0.585792 O\n0.055473 0.647310 0.933649 O\n0.986694 0.534019 0.654704 O\n0.163952 0.601433 0.808569 O\n0.302055 0.599946 0.676923 O\n0.902224 0.483246 0.829606 O\n0.287854 0.488141 0.537087 O\n0.437646 0.601451 0.816989 O\n0.556076 0.673302 0.946055 O\n0.969702 0.371282 0.552250 O\n0.810425 0.352017 0.667044 O\n0.693792 0.641157 0.830543 O\n0.259327 0.534356 0.942468 O\n0.549165 0.531831 0.664765 O\n0.072880 0.392037 0.684010 O\n0.986414 0.247033 0.373957 O\n0.036534 0.374143 0.928342 O\n0.188242 0.388155 0.816228 O\n0.194333 0.248664 0.304282 O\n0.328097 0.389397 0.694731 O\n0.531733 0.486187 0.879023 O\n0.449799 0.349404 0.574644 O\n0.187403 0.242955 0.446175 O\n0.694211 0.100932 0.562260 O\n0.947473 0.164612 0.555048 O\n0.565623 0.373434 0.708465 O\n0.263319 0.348637 0.936555 O\n0.833924 0.141267 0.684917 O\n0.800529 0.034296 0.406930 O\n0.043681 0.082354 0.349240 O\n0.028506 0.031402 0.194021 O\n0.940946 0.168382 0.835049 O\n0.203704 0.147427 0.577800 O\n0.653640 0.873698 0.299898 O\n0.573985 0.892986 0.435683 O\n0.957037 0.890771 0.067253 O\n0.833330 0.981220 0.579650 O\n0.356942 0.165983 0.693504 O\n0.177567 0.143258 0.814785 O\n0.224992 0.027888 0.414917 O\n0.831763 0.848540 0.184498 O\n0.048029 0.101417 0.922524 O\n0.410709 0.097192 0.564768 O\n0.095647 0.876555 0.175785 O\n0.783728 0.849799 0.414827 O\n0.949104 0.988286 0.786186 O\n0.193788 0.983681 0.624179 O\n0.467067 0.665376 0.304128 O\n0.065970 0.876700 0.456785 O\n0.152749 0.849558 0.326029 O\n0.721744 0.646237 0.059439 O\n0.312466 0.890765 0.444673 O\n0.976066 0.666594 0.084767 O\n0.555475 0.645562 0.435357 O\n0.794716 0.744516 0.555685 O\n0.483373 0.532756 0.158424 O\n0.662240 0.603275 0.308663 O\n0.810098 0.604263 0.175871 O\n0.809634 0.745170 0.696292 O\n0.014319 0.742966 0.621154 O\n0.403936 0.483505 0.327560 O\n0.788143 0.483235 0.035922 O\n0.940839 0.602873 0.316081 O\n0.059857 0.671720 0.446225 O\n0.463974 0.372218 0.054403 O\n0.307743 0.349670 0.164736 O\n0.191264 0.640613 0.324068 O\n0.755015 0.534139 0.445384 O\n0.788446 0.577723 0.594690 O\n0.058055 0.534813 0.166293 O\n0.564559 0.391019 0.183530 O\n0.533484 0.373081 0.429274 O\n0.683051 0.386676 0.320019 O\n0.834092 0.390080 0.193258 O\n0.039021 0.488512 0.376425 O\n0.947044 0.350393 0.071286 O\n0.194854 0.103947 0.060998 O\n0.449829 0.168859 0.057839 O\n0.064439 0.372693 0.209177 O\n0.768420 0.351512 0.439656 O\n0.339535 0.143692 0.184974 O\n0.442735 0.169436 0.331071 O\n0.698736 0.145311 0.074301 O\n0.328923 0.983953 0.077986 O\n0.863125 0.171749 0.195604 O\n0.680530 0.145099 0.309898 O\n0.542067 0.100991 0.426726 O\n0.912448 0.101699 0.067507 O\n0.450127 0.983029 0.285679 O\n0.694102 0.983230 0.127511 O\n0.297658 0.748420 0.056887 O\n0.306418 0.748171 0.198707 O\n0.517458 0.745677 0.120405 O\n0.292069 0.578959 0.094657 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Li-Mg-O-P",
"density": 2.9945347040132932,
"density_atomic": 0.0784994911762178,
"volume": 2343.964237767501,
"volume_molar": 7.671566617522826,
"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -1388.71649575,
"energy_per_atom": -7.547372259510869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1311.77249575,
"band_gap": 4.7063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.501000Z",
"spacegroup": 1
},
{
"id": "mp-1196729",
"created_at": "2022-09-04T14:46:52.466990Z",
"structure_string": "P2 H60 W24 C18 N6 O80\n1.0\n9.277456 5.356342 8.280208\n-9.277456 5.356342 8.280208\n0.000000 -10.712683 8.280208\nP H W C N O\n2 60 24 18 6 80\ndirect\n0.723370 0.723370 0.723370 P\n0.276630 0.276630 0.276630 P\n0.681041 0.820777 0.313114 H\n0.820777 0.313114 0.681041 H\n0.313114 0.681041 0.820777 H\n0.318959 0.179223 0.686886 H\n0.179223 0.686886 0.318959 H\n0.686886 0.318959 0.179223 H\n0.820513 0.903101 0.238850 H\n0.903101 0.238850 0.820513 H\n0.238850 0.820513 0.903101 H\n0.179487 0.096899 0.761150 H\n0.096899 0.761150 0.179487 H\n0.761150 0.179487 0.096899 H\n0.787883 0.866593 0.119675 H\n0.866593 0.119675 0.787883 H\n0.119675 0.787883 0.866593 H\n0.212117 0.133407 0.880325 H\n0.133407 0.880325 0.212117 H\n0.880325 0.212117 0.133407 H\n0.706697 0.950017 0.188812 H\n0.950017 0.188812 0.706697 H\n0.188812 0.706697 0.950017 H\n0.293303 0.049983 0.811188 H\n0.049983 0.811188 0.293303 H\n0.811188 0.293303 0.049983 H\n0.579188 0.719414 0.231420 H\n0.719414 0.231420 0.579188 H\n0.231420 0.579188 0.719414 H\n0.420812 0.280585 0.768580 H\n0.280585 0.768580 0.420812 H\n0.768580 0.420812 0.280585 H\n0.570179 0.845135 0.180005 H\n0.845135 0.180005 0.570179 H\n0.180005 0.570179 0.845135 H\n0.429821 0.154865 0.819995 H\n0.154865 0.819995 0.429821 H\n0.819995 0.429821 0.154865 H\n0.644754 0.752001 0.115938 H\n0.752001 0.115938 0.644754 H\n0.115938 0.644754 0.752001 H\n0.355246 0.247999 0.884062 H\n0.247999 0.884062 0.355246 H\n0.884062 0.355246 0.247999 H\n0.728453 0.650622 0.297297 H\n0.650622 0.297297 0.728453 H\n0.297297 0.728453 0.650622 H\n0.271547 0.349378 0.702703 H\n0.349378 0.702703 0.271547 H\n0.702703 0.271547 0.349378 H\n0.800013 0.682429 0.185201 H\n0.682429 0.185201 0.800013 H\n0.185201 0.800013 0.682429 H\n0.199987 0.317571 0.814799 H\n0.317571 0.814799 0.199987 H\n0.814799 0.199987 0.317571 H\n0.834682 0.722484 0.301969 H\n0.722484 0.301969 0.834682 H\n0.301969 0.834682 0.722484 H\n0.165318 0.277516 0.698031 H\n0.277516 0.698031 0.165318 H\n0.698031 0.165318 0.277516 H\n0.927615 0.886291 0.707169 W\n0.886291 0.707169 0.927615 W\n0.707169 0.927615 0.886291 W\n0.072385 0.113709 0.292831 W\n0.113709 0.292831 0.072385 W\n0.292831 0.072385 0.113709 W\n0.766220 0.898933 0.515045 W\n0.898933 0.515045 0.766220 W\n0.515045 0.766220 0.898933 W\n0.233780 0.101067 0.484955 W\n0.101067 0.484955 0.233780 W\n0.484955 0.233780 0.101067 W\n0.545598 0.934052 0.694445 W\n0.934052 0.694445 0.545598 W\n0.694445 0.545598 0.934052 W\n0.454402 0.065948 0.305555 W\n0.065948 0.305555 0.454402 W\n0.305555 0.454402 0.065948 W\n0.557935 0.725598 0.522066 W\n0.725598 0.522066 0.557935 W\n0.522066 0.557935 0.725598 W\n0.442065 0.274402 0.477934 W\n0.274402 0.477934 0.442065 W\n0.477934 0.442065 0.274402 W\n0.759800 0.885780 0.194090 C\n0.885780 0.194090 0.759800 C\n0.194090 0.759800 0.885780 C\n0.240200 0.114220 0.805909 C\n0.114220 0.805909 0.240200 C\n0.805909 0.240200 0.114220 C\n0.618413 0.777713 0.188587 C\n0.777713 0.188587 0.618413 C\n0.188587 0.618413 0.777713 C\n0.381587 0.222287 0.811413 C\n0.222287 0.811413 0.381587 C\n0.811413 0.381587 0.222287 C\n0.772798 0.707355 0.257946 C\n0.707355 0.257946 0.772798 C\n0.257946 0.772798 0.707355 C\n0.227202 0.292645 0.742054 C\n0.292645 0.742054 0.227202 C\n0.742054 0.227202 0.292645 C\n0.706793 0.799883 0.243392 N\n0.799883 0.243392 0.706793 N\n0.243392 0.706793 0.799883 N\n0.293207 0.200117 0.756608 N\n0.200117 0.756608 0.293207 N\n0.756608 0.293207 0.200117 N\n0.801506 0.776352 0.654472 O\n0.776352 0.654472 0.801506 O\n0.654472 0.801506 0.776352 O\n0.198494 0.223648 0.345528 O\n0.223648 0.345528 0.198494 O\n0.345528 0.198494 0.223648 O\n0.661172 0.661172 0.661172 O\n0.338828 0.338828 0.338828 O\n0.816469 0.942916 0.788237 O\n0.942916 0.788237 0.816469 O\n0.788237 0.816469 0.942916 O\n0.183531 0.057084 0.211763 O\n0.057084 0.211763 0.183531 O\n0.211763 0.183531 0.057084 O\n0.662291 0.951564 0.604584 O\n0.951564 0.604584 0.662291 O\n0.604584 0.662291 0.951564 O\n0.337709 0.048436 0.395416 O\n0.048436 0.395416 0.337709 O\n0.395416 0.337709 0.048436 O\n0.670804 0.805092 0.480792 O\n0.805092 0.480792 0.670804 O\n0.480792 0.670804 0.805092 O\n0.329196 0.194908 0.519208 O\n0.194908 0.519208 0.329196 O\n0.519208 0.329196 0.194908 O\n0.516234 0.831006 0.609411 O\n0.831006 0.609411 0.516234 O\n0.609411 0.516234 0.831006 O\n0.483766 0.168994 0.390589 O\n0.168994 0.390589 0.483766 O\n0.390589 0.483766 0.168994 O\n0.865433 0.951335 0.592255 O\n0.951335 0.592255 0.865433 O\n0.592255 0.865433 0.951335 O\n0.134567 0.048665 0.407745 O\n0.048665 0.407745 0.134567 O\n0.407745 0.134567 0.048665 O\n0.617135 0.995107 0.794219 O\n0.995107 0.794219 0.617135 O\n0.794219 0.617135 0.995107 O\n0.382865 0.004893 0.205781 O\n0.004893 0.205781 0.382865 O\n0.205781 0.382865 0.004893 O\n0.870989 0.803486 0.468109 O\n0.803486 0.468109 0.870989 O\n0.468109 0.870989 0.803486 O\n0.129011 0.196514 0.531891 O\n0.196514 0.531891 0.129011 O\n0.531891 0.129011 0.196514 O\n0.636503 0.608818 0.479645 O\n0.608818 0.479645 0.636503 O\n0.479645 0.636503 0.608818 O\n0.363497 0.391182 0.520355 O\n0.391182 0.520355 0.363497 O\n0.520355 0.363497 0.391182 O\n0.021138 0.964894 0.724848 O\n0.964894 0.724848 0.021138 O\n0.724848 0.021138 0.964894 O\n0.978862 0.035106 0.275152 O\n0.035106 0.275152 0.978862 O\n0.275152 0.978862 0.035106 O\n0.763162 0.985064 0.414466 O\n0.985064 0.414466 0.763162 O\n0.414466 0.763162 0.985064 O\n0.236838 0.014936 0.585534 O\n0.014936 0.585534 0.236838 O\n0.585534 0.236838 0.014936 O\n0.462822 0.031319 0.659090 O\n0.031319 0.659090 0.462822 O\n0.659090 0.462822 0.031319 O\n0.537178 0.968681 0.340910 O\n0.968681 0.340910 0.537178 O\n0.340910 0.537178 0.968681 O\n0.481974 0.749246 0.423186 O\n0.749246 0.423186 0.481974 O\n0.423186 0.481974 0.749246 O\n0.518026 0.250754 0.576814 O\n0.250754 0.576814 0.518026 O\n0.576814 0.518026 0.250754 O\n",
"nsites": 190,
"nelements": 6,
"elements": [
"P",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-W",
"density": 4.112817712103581,
"density_atomic": 0.07695979976859314,
"volume": 2468.8213920943426,
"volume_molar": 7.82504733394278,
"formula_full": "P2 H60 W24 C18 N6 O80",
"formula_reduced": "PH30W12C9N3O40",
"formula_anonymous": "AB3C9D12E30F40",
"energy": -1391.28295843,
"energy_per_atom": -7.322541886473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1227.64495843,
"band_gap": 3.3232,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.952000Z",
"spacegroup": 148
},
{
"id": "mp-1202539",
"created_at": "2022-09-04T14:46:20.312718Z",
"structure_string": "B80 H168 N16 O12\n1.0\n11.793304 0.000000 0.000000\n0.000000 8.904606 0.000000\n-7.944247 0.000000 23.467459\nB H N O\n80 168 16 12\ndirect\n0.264191 0.887350 0.170474 B\n0.264191 0.612650 0.670474 B\n0.735809 0.112650 0.829526 B\n0.735809 0.387350 0.329526 B\n0.276879 0.825694 0.107419 B\n0.276879 0.674306 0.607419 B\n0.723121 0.174306 0.892581 B\n0.723121 0.325694 0.392581 B\n0.192875 0.994101 0.112334 B\n0.192875 0.505899 0.612334 B\n0.807125 0.005899 0.887666 B\n0.807125 0.494101 0.387666 B\n0.321905 0.063585 0.171078 B\n0.321905 0.436415 0.671078 B\n0.678095 0.936415 0.828922 B\n0.678095 0.563585 0.328922 B\n0.404947 0.895159 0.165698 B\n0.404947 0.604841 0.665698 B\n0.595053 0.104841 0.834302 B\n0.595053 0.395159 0.334302 B\n0.256293 0.973953 0.055478 B\n0.256293 0.526047 0.555478 B\n0.743707 0.026047 0.944522 B\n0.743707 0.473953 0.444522 B\n0.286673 0.141983 0.100309 B\n0.286673 0.358017 0.600309 B\n0.713327 0.858017 0.899691 B\n0.713327 0.641983 0.399691 B\n0.437248 0.071777 0.138025 B\n0.437248 0.428223 0.638025 B\n0.562752 0.928223 0.861975 B\n0.562752 0.571777 0.361975 B\n0.406061 0.903305 0.093134 B\n0.406061 0.596695 0.593134 B\n0.593939 0.096695 0.906866 B\n0.593939 0.403305 0.406866 B\n0.380977 0.080404 0.065422 B\n0.380977 0.419596 0.565422 B\n0.619023 0.919596 0.934578 B\n0.619023 0.580404 0.434578 B\n0.289279 0.886617 0.448731 B\n0.289279 0.613383 0.948731 B\n0.710721 0.113383 0.551269 B\n0.710721 0.386617 0.051269 B\n0.264019 0.928977 0.378764 B\n0.264019 0.571023 0.878764 B\n0.735981 0.071023 0.621236 B\n0.735981 0.428977 0.121236 B\n0.146381 0.859268 0.405332 B\n0.146381 0.640732 0.905332 B\n0.853619 0.140732 0.594668 B\n0.853619 0.359268 0.094668 B\n0.185376 0.002524 0.461047 B\n0.185376 0.497476 0.961047 B\n0.814624 0.997476 0.538953 B\n0.814624 0.502524 0.038953 B\n0.303238 0.072129 0.434699 B\n0.303238 0.427871 0.934699 B\n0.696762 0.927871 0.565301 B\n0.696762 0.572129 0.065301 B\n0.109862 0.971470 0.341346 B\n0.109862 0.528530 0.841346 B\n0.890138 0.028530 0.658654 B\n0.890138 0.471470 0.158654 B\n0.053337 0.023762 0.399373 B\n0.053337 0.476238 0.899373 B\n0.946663 0.976238 0.600627 B\n0.946663 0.523762 0.100627 B\n0.164636 0.173551 0.419899 B\n0.164636 0.326449 0.919899 B\n0.835364 0.826449 0.580101 B\n0.835364 0.673551 0.080101 B\n0.220613 0.122194 0.362101 B\n0.220613 0.377806 0.862101 B\n0.779387 0.877806 0.637899 B\n0.779387 0.622194 0.137899 B\n0.072153 0.152036 0.351738 B\n0.072153 0.347964 0.851738 B\n0.927847 0.847964 0.648262 B\n0.927847 0.652036 0.148262 B\n0.028218 0.674012 0.973368 H\n0.028218 0.825988 0.473368 H\n0.971782 0.325988 0.026632 H\n0.971782 0.174012 0.526632 H\n0.937910 0.823557 0.966900 H\n0.937910 0.676443 0.466900 H\n0.062090 0.176443 0.033100 H\n0.062090 0.323557 0.533100 H\n0.072334 0.816557 0.019606 H\n0.072334 0.683443 0.519606 H\n0.927666 0.183443 0.980394 H\n0.927666 0.316557 0.480394 H\n0.956951 0.705088 0.022051 H\n0.956951 0.794912 0.522051 H\n0.043049 0.294912 0.977949 H\n0.043049 0.205088 0.477949 H\n0.736730 0.030968 0.128051 H\n0.736730 0.469032 0.628051 H\n0.263270 0.969032 0.871949 H\n0.263270 0.530968 0.371949 H\n0.593435 0.990640 0.085754 H\n0.593435 0.509360 0.585754 H\n0.406565 0.009360 0.914246 H\n0.406565 0.490640 0.414246 H\n0.685001 0.090674 0.059485 H\n0.685001 0.409326 0.559485 H\n0.314999 0.909326 0.940515 H\n0.314999 0.590674 0.440515 H\n0.710768 0.906261 0.072982 H\n0.710768 0.593739 0.572982 H\n0.289232 0.093739 0.927018 H\n0.289232 0.406261 0.427018 H\n0.121281 0.123205 0.259657 H\n0.121281 0.376795 0.759657 H\n0.878719 0.876795 0.740343 H\n0.878719 0.623205 0.240343 H\n0.133075 0.066666 0.196590 H\n0.133075 0.433334 0.696590 H\n0.866925 0.933334 0.803410 H\n0.866925 0.566666 0.303410 H\n0.121781 0.251406 0.209807 H\n0.121781 0.248594 0.709807 H\n0.878219 0.748594 0.790193 H\n0.878219 0.751406 0.290193 H\n0.000765 0.133554 0.201366 H\n0.000765 0.366446 0.701366 H\n0.999235 0.866446 0.798634 H\n0.999235 0.633554 0.298634 H\n0.129574 0.498783 0.181289 H\n0.129574 0.001217 0.681289 H\n0.870426 0.501217 0.818711 H\n0.870426 0.998783 0.318711 H\n0.266035 0.459808 0.206627 H\n0.266035 0.040192 0.706627 H\n0.733965 0.540192 0.793373 H\n0.733965 0.959808 0.293373 H\n0.522452 0.972955 0.269620 H\n0.522452 0.527045 0.769620 H\n0.477548 0.027045 0.730380 H\n0.477548 0.472955 0.230380 H\n0.577180 0.124518 0.297720 H\n0.577180 0.375482 0.797720 H\n0.422820 0.875482 0.702280 H\n0.422820 0.624518 0.202280 H\n0.565740 0.985464 0.370820 H\n0.565740 0.514536 0.870820 H\n0.434260 0.014536 0.629180 H\n0.434260 0.485464 0.129180 H\n0.479790 0.982001 0.415011 H\n0.479790 0.517999 0.915011 H\n0.520210 0.017999 0.584989 H\n0.520210 0.482001 0.084989 H\n0.623900 0.035142 0.440762 H\n0.623900 0.464858 0.940762 H\n0.376100 0.964858 0.559238 H\n0.376100 0.535142 0.059238 H\n0.589853 0.854575 0.422739 H\n0.589853 0.645425 0.922739 H\n0.410147 0.145425 0.577261 H\n0.410147 0.354575 0.077261 H\n0.803837 0.197118 0.193911 H\n0.803837 0.302882 0.693911 H\n0.196163 0.802882 0.806089 H\n0.196163 0.697118 0.306089 H\n0.821061 0.042164 0.226788 H\n0.821061 0.457836 0.726788 H\n0.178939 0.957836 0.773212 H\n0.178939 0.542164 0.273212 H\n0.227336 0.825113 0.204296 H\n0.227336 0.674887 0.704296 H\n0.772664 0.174887 0.795704 H\n0.772664 0.325113 0.295704 H\n0.244536 0.700907 0.090962 H\n0.244536 0.799093 0.590962 H\n0.755464 0.299093 0.909038 H\n0.755464 0.200907 0.409038 H\n0.086434 0.016443 0.100302 H\n0.086434 0.483557 0.600302 H\n0.913566 0.983557 0.899698 H\n0.913566 0.516443 0.399698 H\n0.329504 0.147801 0.209995 H\n0.329504 0.352199 0.709995 H\n0.670496 0.852199 0.790005 H\n0.670496 0.647801 0.290005 H\n0.486412 0.830036 0.200310 H\n0.486412 0.669964 0.700310 H\n0.513588 0.169964 0.799690 H\n0.513588 0.330036 0.299690 H\n0.190168 0.954275 0.007443 H\n0.190168 0.545725 0.507443 H\n0.809832 0.045725 0.992557 H\n0.809832 0.454275 0.492557 H\n0.245182 0.266858 0.092364 H\n0.245182 0.233142 0.592364 H\n0.754818 0.733142 0.907636 H\n0.754818 0.766858 0.407636 H\n0.528965 0.135944 0.162752 H\n0.528965 0.364056 0.662752 H\n0.471035 0.864056 0.837248 H\n0.471035 0.635944 0.337248 H\n0.470530 0.818415 0.078850 H\n0.470530 0.681585 0.578850 H\n0.529470 0.181585 0.921150 H\n0.529470 0.318415 0.421150 H\n0.418017 0.142987 0.031589 H\n0.418017 0.357013 0.531589 H\n0.581983 0.857013 0.968411 H\n0.581983 0.642987 0.468411 H\n0.358970 0.802262 0.480130 H\n0.358970 0.697738 0.980130 H\n0.641030 0.197738 0.519870 H\n0.641030 0.302262 0.019870 H\n0.321125 0.868293 0.352443 H\n0.321125 0.631707 0.852443 H\n0.678875 0.131707 0.647557 H\n0.678875 0.368293 0.147557 H\n0.100322 0.737703 0.402885 H\n0.100322 0.762297 0.902885 H\n0.899678 0.262297 0.597115 H\n0.899678 0.237703 0.097115 H\n0.173553 0.006023 0.507633 H\n0.173553 0.493977 0.007633 H\n0.826447 0.993977 0.492367 H\n0.826447 0.506023 0.992367 H\n0.394594 0.138531 0.457973 H\n0.394594 0.361469 0.957973 H\n0.605406 0.861469 0.542027 H\n0.605406 0.638531 0.042027 H\n0.063422 0.910969 0.296199 H\n0.063422 0.589031 0.796199 H\n0.936578 0.089031 0.703801 H\n0.936578 0.410969 0.203801 H\n0.956596 0.009607 0.405842 H\n0.956596 0.490393 0.905842 H\n0.043404 0.990393 0.594158 H\n0.043404 0.509607 0.094158 H\n0.165370 0.290815 0.444321 H\n0.165370 0.209185 0.944321 H\n0.834630 0.709185 0.555679 H\n0.834630 0.790815 0.055679 H\n0.271633 0.193671 0.335711 H\n0.271633 0.306329 0.835711 H\n0.728367 0.806329 0.664289 H\n0.728367 0.693671 0.164289 H\n0.002915 0.237573 0.321069 H\n0.002915 0.262427 0.821069 H\n0.997085 0.762427 0.678931 H\n0.997085 0.737573 0.178931 H\n0.998778 0.754887 0.995719 N\n0.998778 0.745113 0.495719 N\n0.001222 0.245113 0.004281 N\n0.001222 0.254887 0.504281 N\n0.681305 0.004024 0.086467 N\n0.681305 0.495976 0.586467 N\n0.318695 0.995976 0.913533 N\n0.318695 0.504024 0.413533 N\n0.093578 0.143612 0.216299 N\n0.093578 0.356388 0.716299 N\n0.906422 0.856388 0.783701 N\n0.906422 0.643612 0.283701 N\n0.564494 0.964791 0.412414 N\n0.564494 0.535209 0.912414 N\n0.435506 0.035209 0.587586 N\n0.435506 0.464791 0.087586 N\n0.187631 0.445074 0.212653 O\n0.187631 0.054926 0.712653 O\n0.812369 0.554926 0.787347 O\n0.812369 0.945074 0.287347 O\n0.585134 0.015114 0.302242 O\n0.585134 0.484886 0.802242 O\n0.414866 0.984886 0.697758 O\n0.414866 0.515114 0.197758 O\n0.832051 0.093963 0.192973 O\n0.832051 0.406037 0.692973 O\n0.167949 0.906037 0.807027 O\n0.167949 0.593963 0.307027 O\n",
"nsites": 276,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 0.9772256174718723,
"density_atomic": 0.11199349876092503,
"volume": 2464.4287664338735,
"volume_molar": 5.3772235233543295,
"formula_full": "B80 H168 N16 O12",
"formula_reduced": "B20H42N4O3",
"formula_anonymous": "A3B4C20D42",
"energy": -1391.46271676,
"energy_per_atom": -5.041531582463768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1383.21871676,
"band_gap": 4.4239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1018256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.237000Z",
"spacegroup": 14
},
{
"id": "mp-1194833",
"created_at": "2022-09-04T14:44:13.521326Z",
"structure_string": "P24 Ru8 W16 O120\n1.0\n0.004009 0.000000 -9.628878\n0.000000 -13.044571 0.000000\n-18.406602 6.522285 3.969280\nP Ru W O\n24 8 16 120\ndirect\n0.914937 0.422976 0.266157 P\n0.585063 0.156818 0.733843 P\n0.085063 0.577025 0.733843 P\n0.414937 0.843182 0.266157 P\n0.937111 0.909057 0.274239 P\n0.562889 0.634818 0.725761 P\n0.062889 0.090943 0.725761 P\n0.437111 0.365182 0.274239 P\n0.549470 0.140657 0.230029 P\n0.950530 0.910629 0.769971 P\n0.450530 0.859343 0.769971 P\n0.049470 0.089371 0.230029 P\n0.735502 0.936795 0.508487 P\n0.764498 0.428308 0.491513 P\n0.264498 0.063205 0.491513 P\n0.235502 0.571692 0.508487 P\n0.089141 0.580913 0.228398 P\n0.410859 0.352515 0.771602 P\n0.910859 0.419087 0.771602 P\n0.589141 0.647485 0.228398 P\n0.750000 0.929526 0.000000 P\n0.250000 0.070474 1.000000 P\n0.750000 0.432513 0.000000 P\n0.250000 0.567487 1.000000 P\n0.503439 0.258321 0.488640 Ru\n0.996561 0.769681 0.511360 Ru\n0.496561 0.741679 0.511360 Ru\n0.003439 0.230319 0.488640 Ru\n0.496957 0.245923 0.989127 Ru\n0.003043 0.256796 0.010873 Ru\n0.503043 0.754077 0.010873 Ru\n0.996957 0.743204 0.989127 Ru\n0.798399 0.197134 0.618741 W\n0.701601 0.578393 0.381259 W\n0.201601 0.802866 0.381259 W\n0.298399 0.421607 0.618741 W\n0.785048 0.188289 0.124245 W\n0.714952 0.064044 0.875755 W\n0.214952 0.811711 0.875755 W\n0.285048 0.935956 0.124245 W\n0.817797 0.686407 0.123664 W\n0.682203 0.562743 0.876336 W\n0.182203 0.313593 0.876336 W\n0.317797 0.437257 0.123664 W\n0.192915 0.322159 0.370566 W\n0.307085 0.951593 0.629434 W\n0.807085 0.677841 0.629434 W\n0.692915 0.048407 0.370566 W\n0.882840 0.901305 0.533516 O\n0.617160 0.367790 0.466484 O\n0.117160 0.098695 0.466484 O\n0.382840 0.632210 0.533516 O\n0.503571 0.254507 0.278419 O\n0.996429 0.976088 0.721581 O\n0.496429 0.745493 0.721581 O\n0.003571 0.023912 0.278419 O\n0.614217 0.357602 0.971035 O\n0.885783 0.386567 0.028965 O\n0.385783 0.642398 0.028965 O\n0.114217 0.613433 0.971035 O\n0.117837 0.654387 0.308532 O\n0.382163 0.345855 0.691468 O\n0.882163 0.345613 0.691468 O\n0.617837 0.654145 0.308532 O\n0.002443 0.472436 0.222397 O\n0.497557 0.250039 0.777603 O\n0.997557 0.527564 0.777603 O\n0.502443 0.749961 0.222397 O\n0.716699 0.044606 0.569958 O\n0.783301 0.474648 0.430042 O\n0.283301 0.955394 0.430042 O\n0.216699 0.525352 0.569958 O\n0.020329 0.380084 0.316099 O\n0.479671 0.063985 0.683901 O\n0.979671 0.619916 0.683901 O\n0.520329 0.936015 0.316099 O\n0.763510 0.470791 0.934491 O\n0.736490 0.536300 0.065509 O\n0.236490 0.529209 0.065509 O\n0.263510 0.463700 0.934491 O\n0.897373 0.836050 0.194425 O\n0.602627 0.641625 0.805575 O\n0.102627 0.163950 0.805575 O\n0.397373 0.358375 0.194425 O\n0.887211 0.876425 0.016236 O\n0.612789 0.860189 0.983764 O\n0.112789 0.123575 0.983764 O\n0.387211 0.139811 0.016236 O\n0.817410 0.331868 0.205925 O\n0.682590 0.125943 0.794075 O\n0.182590 0.668132 0.794075 O\n0.317410 0.874057 0.205925 O\n0.806015 0.931364 0.307187 O\n0.693985 0.624177 0.692813 O\n0.193985 0.068636 0.692813 O\n0.306015 0.375823 0.307187 O\n0.996071 0.629894 0.177377 O\n0.503929 0.452517 0.822623 O\n0.003929 0.370106 0.822623 O\n0.496071 0.547483 0.177377 O\n0.227960 0.542974 0.205435 O\n0.272040 0.337539 0.794565 O\n0.772040 0.457026 0.794565 O\n0.727960 0.662461 0.205435 O\n0.652012 0.100567 0.284011 O\n0.847988 0.816556 0.715989 O\n0.347988 0.899433 0.715989 O\n0.152012 0.183444 0.284011 O\n0.055492 0.863315 0.315895 O\n0.444508 0.547420 0.684105 O\n0.944508 0.136685 0.684105 O\n0.555492 0.452580 0.315895 O\n0.827060 0.509855 0.305333 O\n0.672940 0.204522 0.694667 O\n0.172940 0.490145 0.694667 O\n0.327060 0.795478 0.305333 O\n0.732698 0.966930 0.438520 O\n0.767302 0.528411 0.561480 O\n0.267302 0.033070 0.561480 O\n0.232698 0.471589 0.438520 O\n0.747362 0.033882 0.066058 O\n0.752638 0.967824 0.933942 O\n0.252638 0.966118 0.933942 O\n0.247362 0.032176 0.066058 O\n0.622714 0.159495 0.174452 O\n0.877286 0.985043 0.825548 O\n0.377286 0.840505 0.825548 O\n0.122714 0.014957 0.174452 O\n0.611691 0.854264 0.490870 O\n0.888309 0.363394 0.509130 O\n0.388309 0.145736 0.509130 O\n0.111691 0.636606 0.490870 O\n0.413011 0.067514 0.198372 O\n0.086989 0.869143 0.801628 O\n0.586989 0.932486 0.801628 O\n0.913011 0.130857 0.198372 O\n0.659048 0.249040 0.567448 O\n0.840952 0.681592 0.432552 O\n0.340952 0.750960 0.432552 O\n0.159048 0.318408 0.567448 O\n0.922430 0.697856 0.060358 O\n0.577570 0.637498 0.939642 O\n0.077570 0.302144 0.939642 O\n0.422430 0.362502 0.060358 O\n0.925056 0.190652 0.561714 O\n0.574944 0.628938 0.438286 O\n0.074944 0.809348 0.438286 O\n0.425056 0.371062 0.561714 O\n0.350252 0.273299 0.411654 O\n0.149748 0.861645 0.588346 O\n0.649748 0.726701 0.588346 O\n0.850252 0.138355 0.411654 O\n0.076529 0.279235 0.418784 O\n0.423471 0.860451 0.581216 O\n0.923471 0.720765 0.581216 O\n0.576529 0.139549 0.418784 O\n0.932537 0.211023 0.085182 O\n0.567463 0.125841 0.914818 O\n0.067463 0.788977 0.914818 O\n0.432537 0.874159 0.085182 O\n0.660612 0.742247 0.088393 O\n0.839388 0.653853 0.911607 O\n0.339388 0.257753 0.911607 O\n0.160612 0.346147 0.088393 O\n0.652752 0.234134 0.065744 O\n0.847248 0.168391 0.934256 O\n0.347248 0.765866 0.934256 O\n0.152752 0.831609 0.065744 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Ru",
"W",
"O"
],
"chemical_system": "O-P-Ru-W",
"density": 4.606705239865907,
"density_atomic": 0.07267234415985395,
"volume": 2311.7459873106372,
"volume_molar": 8.2867022243749,
"formula_full": "P24 Ru8 W16 O120",
"formula_reduced": "P3RuW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1391.50320309,
"energy_per_atom": -8.28275716125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1238.05520309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0879476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.501000Z",
"spacegroup": 15
},
{
"id": "mp-667356",
"created_at": "2022-09-04T14:41:12.853113Z",
"structure_string": "P16 Ru16 C64 O48 F48\n1.0\n10.620326 0.000000 0.000000\n0.000000 10.493114 0.000000\n0.000000 0.002538 28.980089\nP Ru C O F\n16 16 64 48 48\ndirect\n0.099786 0.288911 0.347445 P\n0.599786 0.711089 0.152555 P\n0.216695 0.371460 0.916288 P\n0.400214 0.288911 0.847445 P\n0.783305 0.628540 0.083712 P\n0.233031 0.098610 0.402974 P\n0.900214 0.711089 0.652555 P\n0.131542 0.241330 0.832177 P\n0.868458 0.758670 0.167823 P\n0.283305 0.371460 0.416288 P\n0.266969 0.098610 0.902974 P\n0.716695 0.628540 0.583712 P\n0.368458 0.241330 0.332177 P\n0.631542 0.758670 0.667823 P\n0.733031 0.901390 0.097026 P\n0.766969 0.901390 0.597026 P\n0.236547 0.448886 0.836806 Ru\n0.084308 0.260279 0.430874 Ru\n0.440107 0.199090 0.410740 Ru\n0.559893 0.800910 0.589260 Ru\n0.763453 0.551114 0.163194 Ru\n0.940107 0.800910 0.089260 Ru\n0.805720 0.907722 0.680220 Ru\n0.415692 0.260279 0.930874 Ru\n0.305720 0.092278 0.819780 Ru\n0.736547 0.551114 0.663194 Ru\n0.915692 0.739721 0.569126 Ru\n0.694280 0.907722 0.180220 Ru\n0.059893 0.199090 0.910740 Ru\n0.584308 0.739721 0.069126 Ru\n0.194280 0.092278 0.319780 Ru\n0.263453 0.448886 0.336806 Ru\n0.620727 0.772731 0.004262 C\n0.917916 0.451069 0.161047 C\n0.261449 0.458920 0.770508 C\n0.466529 0.953124 0.606728 C\n0.317478 0.501209 0.459988 C\n0.049269 0.172294 0.977169 C\n0.082084 0.548931 0.838953 C\n0.653102 0.409219 0.149520 C\n0.064284 0.846971 0.572391 C\n0.682522 0.498791 0.540012 C\n0.054496 0.670064 0.681131 C\n0.324663 0.134066 0.754611 C\n0.509500 0.416876 0.940494 C\n0.296924 0.943632 0.308775 C\n0.796924 0.056368 0.191225 C\n0.417916 0.548931 0.338953 C\n0.778868 0.062351 0.567866 C\n0.585209 0.311715 0.407464 C\n0.846898 0.409219 0.649520 C\n0.966529 0.046876 0.893272 C\n0.703076 0.056368 0.691225 C\n0.238551 0.458920 0.270508 C\n0.490500 0.583124 0.059506 C\n0.761449 0.541080 0.729492 C\n0.554496 0.329936 0.818869 C\n0.001478 0.234778 0.787792 C\n0.564284 0.153029 0.927609 C\n0.879273 0.772731 0.504262 C\n0.582084 0.451069 0.661047 C\n0.914791 0.311715 0.907464 C\n0.182522 0.501209 0.959988 C\n0.153102 0.590781 0.350480 C\n0.120727 0.227269 0.495738 C\n0.990500 0.416876 0.440494 C\n0.278868 0.937649 0.932134 C\n0.435716 0.846971 0.072391 C\n0.945504 0.329936 0.318869 C\n0.962854 0.002251 0.675015 C\n0.738551 0.541080 0.229492 C\n0.501478 0.765222 0.712208 C\n0.824663 0.865934 0.745389 C\n0.498522 0.234778 0.287792 C\n0.935716 0.153029 0.427609 C\n0.033471 0.953124 0.106728 C\n0.675337 0.865934 0.245389 C\n0.203076 0.943632 0.808775 C\n0.085209 0.688285 0.092536 C\n0.950731 0.827706 0.022831 C\n0.537146 0.002251 0.175015 C\n0.462854 0.997749 0.824985 C\n0.817478 0.498791 0.040012 C\n0.037146 0.997749 0.324985 C\n0.009500 0.583124 0.559506 C\n0.450731 0.172294 0.477169 C\n0.221132 0.937649 0.432134 C\n0.379273 0.227269 0.995738 C\n0.414791 0.688285 0.592536 C\n0.533471 0.046876 0.393272 C\n0.175337 0.134066 0.254611 C\n0.998522 0.765222 0.212208 C\n0.346898 0.590781 0.850480 C\n0.549269 0.827706 0.522831 C\n0.721132 0.062351 0.067866 C\n0.445504 0.670064 0.181131 C\n0.587123 0.956228 0.382215 O\n0.943079 0.943533 0.328767 O\n0.912877 0.956228 0.882215 O\n0.164759 0.160768 0.216169 O\n0.085705 0.674986 0.357471 O\n0.829422 0.379936 0.906550 O\n0.353778 0.207195 0.033771 O\n0.653338 0.090275 0.924583 O\n0.721749 0.541766 0.268845 O\n0.355521 0.852877 0.301600 O\n0.144479 0.852877 0.801600 O\n0.646222 0.792805 0.966229 O\n0.644479 0.147123 0.698400 O\n0.278251 0.458234 0.731155 O\n0.414295 0.674986 0.857471 O\n0.556921 0.943533 0.828767 O\n0.490308 0.392777 0.658699 O\n0.044578 0.158012 0.016692 O\n0.170578 0.620064 0.093450 O\n0.146222 0.207195 0.533771 O\n0.955422 0.841988 0.983308 O\n0.846662 0.090275 0.424583 O\n0.346662 0.909725 0.075417 O\n0.009692 0.392777 0.158699 O\n0.664759 0.839232 0.283831 O\n0.329422 0.620064 0.593450 O\n0.853778 0.792805 0.466229 O\n0.412877 0.043772 0.617785 O\n0.056921 0.056467 0.671233 O\n0.544578 0.841988 0.483308 O\n0.855521 0.147123 0.198400 O\n0.564342 0.510939 0.945538 O\n0.153338 0.909725 0.575417 O\n0.443079 0.056467 0.171233 O\n0.455422 0.158012 0.516692 O\n0.670578 0.379936 0.406550 O\n0.064342 0.489061 0.554462 O\n0.990308 0.607223 0.841301 O\n0.335241 0.160768 0.716169 O\n0.935658 0.510939 0.445538 O\n0.509692 0.607223 0.341301 O\n0.435658 0.489061 0.054462 O\n0.835241 0.839232 0.783831 O\n0.087123 0.043772 0.117785 O\n0.585705 0.325014 0.142529 O\n0.914295 0.325014 0.642529 O\n0.221749 0.458234 0.231155 O\n0.778251 0.541766 0.768845 O\n0.723132 0.409405 0.038283 F\n0.330079 0.452931 0.503520 F\n0.169921 0.452931 0.003520 F\n0.141587 0.765364 0.675948 F\n0.905431 0.315401 0.799304 F\n0.358413 0.765364 0.175948 F\n0.459202 0.649756 0.227651 F\n0.094569 0.684599 0.200696 F\n0.450602 0.885007 0.716914 F\n0.101896 0.888745 0.429909 F\n0.042429 0.269847 0.744879 F\n0.699841 0.150697 0.587055 F\n0.959202 0.350244 0.272349 F\n0.800159 0.150697 0.087055 F\n0.457571 0.269847 0.244879 F\n0.199841 0.849303 0.912945 F\n0.398104 0.888745 0.929909 F\n0.950602 0.114993 0.783086 F\n0.394671 0.562017 0.162806 F\n0.858413 0.234636 0.324052 F\n0.574181 0.434485 0.550149 F\n0.549398 0.114993 0.283086 F\n0.300159 0.849303 0.412945 F\n0.542429 0.730153 0.755121 F\n0.641587 0.234636 0.824052 F\n0.252013 0.945997 0.477986 F\n0.669921 0.547069 0.496480 F\n0.894671 0.437983 0.337194 F\n0.776868 0.409405 0.538283 F\n0.957571 0.730153 0.255121 F\n0.049398 0.885007 0.216914 F\n0.040798 0.649756 0.727651 F\n0.247987 0.945997 0.977986 F\n0.223132 0.590595 0.461717 F\n0.747987 0.054003 0.522014 F\n0.601896 0.111255 0.070091 F\n0.898104 0.111255 0.570091 F\n0.405431 0.684599 0.700696 F\n0.752013 0.054003 0.022014 F\n0.074181 0.565515 0.949851 F\n0.605329 0.437983 0.837194 F\n0.276868 0.590595 0.961717 F\n0.105329 0.562017 0.662806 F\n0.594569 0.315401 0.299304 F\n0.425819 0.565515 0.449851 F\n0.925819 0.434485 0.050149 F\n0.540798 0.350244 0.772349 F\n0.830079 0.547069 0.996480 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3452753175353522,
"density_atomic": 0.05945101513276169,
"volume": 3229.5495639769906,
"volume_molar": 10.129584409201073,
"formula_full": "P16 Ru16 C64 O48 F48",
"formula_reduced": "PRuC4(OF)3",
"formula_anonymous": "ABC3D3E4",
"energy": -1394.14533373,
"energy_per_atom": -7.261173613177083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1338.99333373,
"band_gap": 2.7145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.215000Z",
"spacegroup": 14
}
]
}