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=122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=120",
"results": [
{
"id": "mp-600172",
"created_at": "2022-09-04T14:41:00.691683Z",
"structure_string": "Cu8 H96 C40 S32 N8\n1.0\n11.056477 0.000000 0.000000\n0.000000 11.561969 0.000000\n0.000000 0.000000 16.908583\nCu H C S N\n8 96 40 32 8\ndirect\n0.436431 0.107271 0.492839 Cu\n0.436431 0.392729 0.992839 Cu\n0.936431 0.107271 0.007161 Cu\n0.563569 0.892729 0.507161 Cu\n0.936431 0.392729 0.507161 Cu\n0.063569 0.607271 0.492839 Cu\n0.563569 0.607271 0.007161 Cu\n0.063569 0.892729 0.992839 Cu\n0.082258 0.891726 0.221983 H\n0.426764 0.744282 0.176629 H\n0.180449 0.955523 0.695087 H\n0.874774 0.326931 0.184573 H\n0.319551 0.044477 0.195087 H\n0.703434 0.164487 0.825703 H\n0.018620 0.635473 0.930870 H\n0.426764 0.755718 0.676629 H\n0.623237 0.440875 0.429382 H\n0.016539 0.480243 0.919146 H\n0.983460 0.519757 0.080854 H\n0.296566 0.835513 0.174297 H\n0.407569 0.480411 0.783570 H\n0.926764 0.744282 0.323371 H\n0.417742 0.391726 0.221983 H\n0.518620 0.864527 0.069130 H\n0.968292 0.105101 0.296395 H\n0.296566 0.664487 0.674297 H\n0.983460 0.980243 0.580854 H\n0.643747 0.980158 0.199476 H\n0.073236 0.244282 0.176629 H\n0.468292 0.394899 0.703605 H\n0.680449 0.955523 0.804913 H\n0.125226 0.673069 0.815427 H\n0.483461 0.519757 0.419146 H\n0.376763 0.940875 0.070618 H\n0.876763 0.940875 0.429382 H\n0.703434 0.335513 0.325703 H\n0.968292 0.394899 0.796395 H\n0.374774 0.173069 0.815427 H\n0.031708 0.894899 0.703605 H\n0.031708 0.605101 0.203605 H\n0.625226 0.673069 0.684573 H\n0.143747 0.980158 0.300524 H\n0.180449 0.544477 0.195087 H\n0.468292 0.105101 0.203605 H\n0.481380 0.135473 0.930870 H\n0.592431 0.519589 0.216430 H\n0.016539 0.019757 0.419146 H\n0.796566 0.835513 0.325703 H\n0.625226 0.826931 0.184573 H\n0.874774 0.173069 0.684573 H\n0.407569 0.019589 0.283570 H\n0.877968 0.814742 0.233538 H\n0.926764 0.755718 0.823371 H\n0.531708 0.605101 0.296395 H\n0.907569 0.019589 0.216430 H\n0.143747 0.519842 0.800524 H\n0.122032 0.185258 0.766462 H\n0.819551 0.044477 0.304913 H\n0.092431 0.980411 0.783570 H\n0.877968 0.685258 0.733538 H\n0.374774 0.326931 0.315427 H\n0.123237 0.059125 0.570618 H\n0.122032 0.314742 0.266462 H\n0.623237 0.059125 0.929382 H\n0.622032 0.314742 0.233538 H\n0.123237 0.440875 0.070618 H\n0.796566 0.664487 0.825703 H\n0.518620 0.635473 0.569130 H\n0.876763 0.559125 0.929382 H\n0.917742 0.391726 0.278017 H\n0.377968 0.685258 0.766462 H\n0.483461 0.980243 0.919146 H\n0.376763 0.559125 0.570618 H\n0.356253 0.480158 0.300524 H\n0.819551 0.455523 0.804913 H\n0.073236 0.255718 0.676629 H\n0.203434 0.164487 0.674297 H\n0.573236 0.244282 0.323371 H\n0.917742 0.108274 0.778017 H\n0.981380 0.135473 0.569130 H\n0.680449 0.544477 0.304913 H\n0.203434 0.335513 0.174297 H\n0.531708 0.894899 0.796395 H\n0.125226 0.826931 0.315427 H\n0.319551 0.455523 0.695087 H\n0.582258 0.608274 0.778017 H\n0.643747 0.519842 0.699476 H\n0.516540 0.480243 0.580854 H\n0.018620 0.864527 0.430870 H\n0.622032 0.185258 0.733538 H\n0.082258 0.608274 0.721983 H\n0.356253 0.019842 0.800524 H\n0.417742 0.108274 0.721983 H\n0.907569 0.480411 0.716430 H\n0.856253 0.019842 0.699476 H\n0.592431 0.980411 0.716430 H\n0.981380 0.364527 0.069130 H\n0.582258 0.891726 0.278017 H\n0.092431 0.519589 0.283570 H\n0.377968 0.814742 0.266462 H\n0.573236 0.255718 0.823371 H\n0.516540 0.019757 0.080854 H\n0.856253 0.480158 0.199476 H\n0.481380 0.364527 0.430870 H\n0.410753 0.031241 0.219245 C\n0.322256 0.753430 0.450693 C\n0.177744 0.246570 0.950693 C\n0.469307 0.561479 0.593876 C\n0.822256 0.753430 0.049307 C\n0.885227 0.677706 0.798149 C\n0.411854 0.404253 0.286263 C\n0.530693 0.061479 0.906124 C\n0.588146 0.904253 0.213737 C\n0.885227 0.822294 0.298149 C\n0.088146 0.904253 0.286263 C\n0.114773 0.177706 0.701851 C\n0.910753 0.468759 0.780755 C\n0.969307 0.561479 0.906124 C\n0.385227 0.677706 0.701851 C\n0.410753 0.468759 0.719245 C\n0.677744 0.246570 0.549307 C\n0.614773 0.322294 0.298149 C\n0.411854 0.095747 0.786263 C\n0.089247 0.968759 0.719245 C\n0.177744 0.253430 0.450693 C\n0.969307 0.938521 0.406124 C\n0.530693 0.438521 0.406124 C\n0.089247 0.531241 0.219245 C\n0.677744 0.253430 0.049307 C\n0.910753 0.031241 0.280755 C\n0.911854 0.095747 0.713737 C\n0.030693 0.438521 0.093876 C\n0.822256 0.746570 0.549307 C\n0.030693 0.061479 0.593876 C\n0.469307 0.938521 0.093876 C\n0.322256 0.746570 0.950693 C\n0.088146 0.595747 0.786263 C\n0.614773 0.177706 0.798149 C\n0.588146 0.595747 0.713737 C\n0.114773 0.322294 0.201851 C\n0.385227 0.822294 0.201851 C\n0.911854 0.404253 0.213737 C\n0.589247 0.968759 0.780755 C\n0.589247 0.531241 0.280755 C\n0.533431 0.273265 0.080728 S\n0.615852 0.055169 0.425734 S\n0.275015 0.346521 0.910172 S\n0.384148 0.555169 0.074266 S\n0.275015 0.153479 0.410172 S\n0.966569 0.726735 0.580728 S\n0.240876 0.170143 0.028960 S\n0.759124 0.670143 0.471040 S\n0.224985 0.846521 0.910172 S\n0.259124 0.829857 0.528960 S\n0.775015 0.153479 0.089828 S\n0.466569 0.726735 0.919272 S\n0.884148 0.555169 0.425734 S\n0.240876 0.329857 0.528960 S\n0.384148 0.944831 0.574266 S\n0.115852 0.055169 0.074266 S\n0.259124 0.670143 0.028960 S\n0.224985 0.653479 0.410172 S\n0.740876 0.170143 0.471040 S\n0.775015 0.346521 0.589828 S\n0.033431 0.273265 0.419272 S\n0.740876 0.329857 0.971040 S\n0.759124 0.829857 0.971040 S\n0.966569 0.773265 0.080728 S\n0.533431 0.226735 0.580728 S\n0.615852 0.444831 0.925734 S\n0.033431 0.226735 0.919272 S\n0.724985 0.846521 0.589828 S\n0.884148 0.944831 0.925734 S\n0.115852 0.444831 0.574266 S\n0.466569 0.773265 0.419272 S\n0.724985 0.653479 0.089828 S\n0.463270 0.575632 0.682321 N\n0.963270 0.924368 0.317679 N\n0.463270 0.924368 0.182321 N\n0.536730 0.075632 0.817679 N\n0.036730 0.075632 0.682321 N\n0.536730 0.424368 0.317679 N\n0.036730 0.424368 0.182321 N\n0.963270 0.575632 0.817679 N\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 1.7083148602897298,
"density_atomic": 0.08512596376888378,
"volume": 2161.5026938145256,
"volume_molar": 7.074387758299052,
"formula_full": "Cu8 H96 C40 S32 N8",
"formula_reduced": "CuH12C5S4N",
"formula_anonymous": "ABC4D5E12",
"energy": -963.79828651,
"energy_per_atom": -5.238034165815217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.81428651,
"band_gap": 1.0149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.652000Z",
"spacegroup": 61
},
{
"id": "mp-680493",
"created_at": "2022-09-04T14:46:19.834867Z",
"structure_string": "K24 Co8 C48 N48\n1.0\n8.349064 0.000000 0.000000\n0.000000 10.365247 0.000000\n0.000000 0.000000 26.712044\nK Co C N\n24 8 48 48\ndirect\n0.253675 0.243817 0.628382 K\n0.748468 0.499151 0.249514 K\n0.253675 0.756183 0.371618 K\n0.009822 0.500000 0.000000 K\n0.248468 0.999151 0.750486 K\n0.992709 0.735618 0.628530 K\n0.994821 0.291145 0.872783 K\n0.492709 0.235618 0.371470 K\n0.494821 0.208855 0.872783 K\n0.492709 0.764382 0.628530 K\n0.753675 0.256183 0.628382 K\n0.992709 0.264382 0.371470 K\n0.248468 0.000849 0.249514 K\n0.503450 0.000000 0.500000 K\n0.748468 0.500849 0.750486 K\n0.509822 0.000000 0.000000 K\n0.256077 0.226418 0.125157 K\n0.256077 0.773582 0.874843 K\n0.756077 0.273582 0.125157 K\n0.756077 0.726418 0.874843 K\n0.994821 0.708855 0.127217 K\n0.753675 0.743817 0.371618 K\n0.003450 0.500000 0.500000 K\n0.494821 0.791145 0.127217 K\n0.750281 0.000613 0.249505 Co\n0.750281 0.999387 0.750495 Co\n0.499852 0.500000 0.000000 Co\n0.250281 0.500613 0.750495 Co\n0.496418 0.500000 0.500000 Co\n0.250281 0.499387 0.249505 Co\n0.996418 0.000000 0.500000 Co\n0.999852 0.000000 0.000000 Co\n0.244174 0.665640 0.722141 C\n0.597798 0.948268 0.296291 C\n0.097798 0.551732 0.296291 C\n0.407884 0.548621 0.297476 C\n0.498746 0.332364 0.028763 C\n0.844056 0.949804 0.047019 C\n0.907884 0.048621 0.702524 C\n0.904931 0.948395 0.797386 C\n0.342717 0.447697 0.452043 C\n0.154828 0.948747 0.047325 C\n0.590717 0.951704 0.797748 C\n0.090717 0.548296 0.797748 C\n0.755361 0.165202 0.777745 C\n0.255361 0.665202 0.222255 C\n0.090717 0.451704 0.202252 C\n0.342717 0.552303 0.547957 C\n0.097798 0.448268 0.703709 C\n0.755361 0.834798 0.222255 C\n0.407884 0.451379 0.702524 C\n0.344056 0.550196 0.047019 C\n0.404931 0.448395 0.202614 C\n0.653508 0.449482 0.453762 C\n0.498746 0.667636 0.971237 C\n0.344056 0.449804 0.952981 C\n0.153508 0.949482 0.546238 C\n0.842717 0.947697 0.547957 C\n0.842717 0.052303 0.452043 C\n0.654828 0.551253 0.047325 C\n0.998746 0.832364 0.971237 C\n0.255361 0.334798 0.777745 C\n0.153508 0.050518 0.453762 C\n0.844056 0.050196 0.952981 C\n0.744174 0.165640 0.277859 C\n0.499872 0.333019 0.529047 C\n0.597798 0.051732 0.703709 C\n0.590717 0.048296 0.202252 C\n0.244174 0.334360 0.277859 C\n0.653508 0.550518 0.546238 C\n0.904931 0.051605 0.202614 C\n0.154828 0.051253 0.952675 C\n0.744174 0.834360 0.722141 C\n0.999872 0.833019 0.470953 C\n0.999872 0.166981 0.529047 C\n0.654828 0.448747 0.952675 C\n0.499872 0.666981 0.470953 C\n0.404931 0.551605 0.797386 C\n0.998746 0.167636 0.028763 C\n0.907884 0.951379 0.297476 C\n0.497921 0.770081 0.952234 N\n0.751188 0.582719 0.575239 N\n0.748794 0.919180 0.077142 N\n0.498370 0.083575 0.675241 N\n0.500966 0.230210 0.547719 N\n0.003642 0.921941 0.327693 N\n0.758292 0.268031 0.796089 N\n0.751188 0.417281 0.424761 N\n0.997921 0.270081 0.047766 N\n0.248794 0.580820 0.077142 N\n0.498370 0.916425 0.324759 N\n0.258292 0.768031 0.203911 N\n0.993327 0.421534 0.172643 N\n0.500966 0.769790 0.452281 N\n0.998370 0.583575 0.324759 N\n0.006760 0.082063 0.174809 N\n0.503642 0.578059 0.327693 N\n0.000966 0.730210 0.452281 N\n0.251077 0.083821 0.923161 N\n0.248794 0.419180 0.922858 N\n0.240263 0.768968 0.704313 N\n0.746955 0.914160 0.577524 N\n0.506760 0.417937 0.174809 N\n0.751077 0.583821 0.076839 N\n0.740263 0.731032 0.704313 N\n0.993327 0.578466 0.827357 N\n0.251077 0.916179 0.076839 N\n0.503642 0.421941 0.672307 N\n0.251188 0.917281 0.575239 N\n0.240263 0.231032 0.295687 N\n0.000966 0.269790 0.547719 N\n0.493327 0.921534 0.827357 N\n0.998370 0.416425 0.675241 N\n0.748794 0.080820 0.922858 N\n0.497921 0.229919 0.047766 N\n0.003642 0.078059 0.672307 N\n0.258292 0.231969 0.796089 N\n0.997921 0.729919 0.952234 N\n0.251188 0.082719 0.424761 N\n0.246955 0.414160 0.422476 N\n0.740263 0.268968 0.295687 N\n0.006760 0.917937 0.825191 N\n0.506760 0.582063 0.825191 N\n0.751077 0.416179 0.923161 N\n0.746955 0.085840 0.422476 N\n0.493327 0.078466 0.172643 N\n0.246955 0.585840 0.577524 N\n0.758292 0.731969 0.203911 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"K",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-K-N",
"density": 1.9097975211271154,
"density_atomic": 0.05537138701673376,
"volume": 2311.6632415459844,
"volume_molar": 10.875907367427969,
"formula_full": "K24 Co8 C48 N48",
"formula_reduced": "K3Co(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -963.65982861,
"energy_per_atom": -7.528592411015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.33182861,
"band_gap": 3.8399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0146928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.168000Z",
"spacegroup": 30
},
{
"id": "mp-1202667",
"created_at": "2022-09-04T14:40:58.846634Z",
"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 H\n0.732491 0.121323 0.074251 H\n0.934273 0.613623 0.445196 H\n0.434273 0.886377 0.945196 H\n0.065727 0.386377 0.554804 H\n0.565727 0.113623 0.054804 H\n0.849100 0.623516 0.532466 H\n0.349100 0.876484 0.032466 H\n0.150900 0.376484 0.467534 H\n0.650900 0.123516 0.967534 H\n0.051195 0.932810 0.246389 H\n0.551195 0.567190 0.746389 H\n0.948805 0.067190 0.753611 H\n0.448805 0.432810 0.253611 H\n0.885003 0.943126 0.260059 H\n0.385003 0.556874 0.760059 H\n0.114997 0.056874 0.739941 H\n0.614997 0.443126 0.239941 H\n0.127699 0.020110 0.390918 H\n0.627699 0.479890 0.890918 H\n0.872301 0.979890 0.609082 H\n0.372301 0.520110 0.109082 H\n0.018876 0.928336 0.413472 H\n0.518876 0.571664 0.913472 H\n0.981124 0.071664 0.586528 H\n0.481124 0.428336 0.086528 H\n0.965032 0.050304 0.400622 H\n0.465032 0.449696 0.900622 H\n0.034968 0.949696 0.599378 H\n0.534968 0.550304 0.099378 H\n0.037569 0.212477 0.941288 H\n0.537569 0.287523 0.441288 H\n0.962431 0.787523 0.058712 H\n0.462431 0.712477 0.558712 H\n0.177838 0.189420 0.893001 H\n0.677838 0.310580 0.393001 H\n0.822162 0.810580 0.106999 H\n0.322162 0.689420 0.606999 H\n0.198168 0.347765 0.977143 H\n0.698168 0.152235 0.477143 H\n0.801832 0.652235 0.022857 H\n0.301832 0.847765 0.522857 H\n0.321360 0.265134 0.026678 H\n0.821360 0.234866 0.526678 H\n0.678640 0.734866 0.973322 H\n0.178640 0.765134 0.473322 H\n0.184627 0.286083 0.079359 H\n0.684627 0.213917 0.579359 H\n0.815373 0.713917 0.920641 H\n0.315373 0.786083 0.420641 H\n0.108469 0.618482 0.227526 H\n0.608469 0.881518 0.727526 H\n0.891531 0.381518 0.772474 H\n0.391531 0.118482 0.272474 H\n0.935899 0.619708 0.223120 H\n0.435899 0.880292 0.723120 H\n0.064101 0.380292 0.776880 H\n0.564101 0.119708 0.276880 H\n0.997933 0.561640 0.074274 H\n0.497933 0.938360 0.574274 H\n0.002067 0.438360 0.925726 H\n0.502067 0.061640 0.425726 H\n0.909928 0.472500 0.123714 H\n0.409928 0.027500 0.623714 H\n0.090072 0.527500 0.876286 H\n0.590072 0.972500 0.376286 H\n0.081836 0.462500 0.133599 H\n0.581836 0.037500 0.633599 H\n0.918164 0.537500 0.866401 H\n0.418164 0.962500 0.366401 H\n0.874165 0.773506 0.395156 H\n0.374165 0.726494 0.895156 H\n0.125835 0.226494 0.604844 H\n0.625835 0.273506 0.104844 H\n0.948961 0.774792 0.512184 H\n0.448961 0.725208 0.012184 H\n0.051039 0.225208 0.487816 H\n0.551039 0.274792 0.987816 H\n0.750602 0.879974 0.484656 H\n0.250602 0.620026 0.984656 H\n0.249398 0.120026 0.515344 H\n0.749398 0.379974 0.015344 H\n0.726151 0.780957 0.554955 H\n0.226151 0.719043 0.054955 H\n0.273849 0.219043 0.445045 H\n0.773849 0.280957 0.945045 H\n0.653661 0.780292 0.436904 H\n0.153661 0.719708 0.936904 H\n0.346339 0.219708 0.563096 H\n0.846339 0.280292 0.063096 H\n0.981408 0.978535 0.274177 C\n0.481408 0.521465 0.774177 C\n0.018592 0.021465 0.725823 C\n0.518592 0.478535 0.225823 C\n0.026028 0.995522 0.375608 C\n0.526028 0.504478 0.875608 C\n0.973972 0.004478 0.624392 C\n0.473972 0.495522 0.124392 C\n0.143007 0.198283 0.957158 C\n0.643007 0.301717 0.457158 C\n0.856993 0.801717 0.042842 C\n0.356993 0.698283 0.542842 C\n0.215938 0.279005 0.013767 C\n0.715938 0.220995 0.513767 C\n0.784062 0.720995 0.986233 C\n0.284062 0.779005 0.486233 C\n0.020663 0.572746 0.220561 C\n0.520663 0.927254 0.720561 C\n0.979337 0.427254 0.779439 C\n0.479337 0.072746 0.279439 C\n0.001299 0.513851 0.133141 C\n0.501299 0.986149 0.633141 C\n0.998701 0.486149 0.866859 C\n0.498701 0.013851 0.366859 C\n0.861166 0.753695 0.463692 C\n0.361166 0.746305 0.963692 C\n0.138834 0.246305 0.536308 C\n0.638834 0.253695 0.036308 C\n0.740102 0.801043 0.486645 C\n0.240102 0.698957 0.986645 C\n0.259898 0.198957 0.513355 C\n0.759898 0.301043 0.013355 C\n0.830626 0.177554 0.252001 S\n0.330626 0.322446 0.752001 S\n0.169374 0.822446 0.747999 S\n0.669374 0.677554 0.247999 S\n0.127576 0.168403 0.226096 S\n0.627576 0.331597 0.726096 S\n0.872424 0.831597 0.773904 S\n0.372424 0.668403 0.273904 S\n0.881003 0.416188 0.320849 S\n0.381003 0.083812 0.820849 S\n0.118997 0.583812 0.679151 S\n0.618997 0.916188 0.179151 S\n0.187566 0.401426 0.322666 S\n0.687566 0.098574 0.822666 S\n0.812434 0.598574 0.677334 S\n0.312434 0.901426 0.177334 S\n0.160987 0.102773 0.005175 N\n0.660987 0.397227 0.505175 N\n0.839013 0.897227 0.994825 N\n0.339013 0.602773 0.494825 N\n0.852827 0.645836 0.466452 N\n0.352827 0.854164 0.966452 N\n0.147173 0.354164 0.533548 N\n0.647173 0.145836 0.033548 N\n0.915874 0.057431 0.104475 O\n0.415874 0.442569 0.604475 O\n0.084126 0.942569 0.895525 O\n0.584126 0.557431 0.395525 O\n0.070518 0.571435 0.406294 O\n0.570518 0.928565 0.906294 O\n0.929482 0.428565 0.593706 O\n0.429482 0.071435 0.093706 O\n",
"nsites": 180,
"nelements": 7,
"elements": [
"Ni",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-P-S",
"density": 1.3461151324100342,
"density_atomic": 0.08459830653148935,
"volume": 2127.702165444648,
"volume_molar": 7.118512186480266,
"formula_full": "Ni4 P8 H104 C32 S16 N8 O8",
"formula_reduced": "NiP2H26C8S4(NO)2",
"formula_anonymous": "AB2C2D2E4F8G26",
"energy": -963.65231336,
"energy_per_atom": -5.353623963111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -937.05631336,
"band_gap": 1.8343000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.728000Z",
"spacegroup": 14
},
{
"id": "mp-683963",
"created_at": "2022-09-04T14:40:54.352127Z",
"structure_string": "Gd24 Ru8 O56\n1.0\n7.440500 0.000000 0.000000\n0.000000 10.666097 0.000000\n0.000000 0.000000 14.783660\nGd Ru O\n24 8 56\ndirect\n0.250002 0.729435 0.471947 Gd\n0.743109 0.717366 0.272833 Gd\n0.249998 0.729435 0.971947 Gd\n0.243109 0.217366 0.227167 Gd\n0.256891 0.217366 0.727167 Gd\n0.750002 0.229435 0.028053 Gd\n0.755308 0.269506 0.777459 Gd\n0.756891 0.717366 0.772833 Gd\n0.763596 0.779841 0.021555 Gd\n0.003625 0.007243 0.388650 Gd\n0.255308 0.769506 0.722541 Gd\n0.503625 0.507243 0.111350 Gd\n0.004151 0.490683 0.138368 Gd\n0.244692 0.769506 0.222541 Gd\n0.504151 0.990683 0.361632 Gd\n0.996375 0.507243 0.611350 Gd\n0.263596 0.279841 0.478445 Gd\n0.744692 0.269506 0.277459 Gd\n0.736404 0.779841 0.521555 Gd\n0.995849 0.990683 0.861632 Gd\n0.495849 0.490683 0.638368 Gd\n0.749998 0.229435 0.528053 Gd\n0.236404 0.279841 0.978445 Gd\n0.496375 0.007243 0.888650 Gd\n0.497483 0.499757 0.373024 Ru\n0.997483 0.999757 0.126976 Ru\n0.998449 0.498166 0.375588 Ru\n0.002517 0.499757 0.873024 Ru\n0.498449 0.998166 0.124412 Ru\n0.001551 0.998166 0.624412 Ru\n0.502517 0.999757 0.626976 Ru\n0.501551 0.498166 0.875588 Ru\n0.957320 0.626744 0.468931 O\n0.266539 0.633842 0.605740 O\n0.733461 0.133842 0.394260 O\n0.265042 0.368590 0.118733 O\n0.233461 0.633842 0.105740 O\n0.037149 0.368062 0.279859 O\n0.958924 0.105645 0.237289 O\n0.542680 0.626744 0.968931 O\n0.042680 0.126744 0.531069 O\n0.541076 0.105645 0.737289 O\n0.465838 0.871273 0.029506 O\n0.234958 0.368590 0.618733 O\n0.458924 0.605645 0.262711 O\n0.462851 0.368062 0.779859 O\n0.537149 0.868062 0.220141 O\n0.959886 0.396275 0.984655 O\n0.964684 0.123890 0.719854 O\n0.741342 0.630073 0.631384 O\n0.034162 0.871273 0.529506 O\n0.457320 0.126744 0.031069 O\n0.241342 0.130073 0.868616 O\n0.955950 0.656104 0.938102 O\n0.750994 0.490958 0.830703 O\n0.250994 0.990958 0.669297 O\n0.762421 0.366036 0.643890 O\n0.950895 0.848627 0.194188 O\n0.041076 0.605645 0.762711 O\n0.534162 0.371273 0.970494 O\n0.540114 0.396275 0.484655 O\n0.251149 0.507376 0.918984 O\n0.965838 0.371273 0.470494 O\n0.748851 0.007376 0.081016 O\n0.049105 0.348627 0.805812 O\n0.249006 0.990958 0.169297 O\n0.035316 0.623890 0.280146 O\n0.544050 0.656104 0.438102 O\n0.758658 0.630073 0.131384 O\n0.734958 0.868590 0.881267 O\n0.459886 0.896275 0.515345 O\n0.262421 0.866035 0.856110 O\n0.044050 0.156104 0.061898 O\n0.455950 0.156104 0.561898 O\n0.258658 0.130073 0.368616 O\n0.749006 0.490958 0.330703 O\n0.962851 0.868062 0.720141 O\n0.248851 0.507376 0.418984 O\n0.535316 0.123890 0.219854 O\n0.549105 0.848627 0.694188 O\n0.040114 0.896275 0.015345 O\n0.766539 0.133842 0.894260 O\n0.237579 0.866035 0.356110 O\n0.464684 0.623890 0.780146 O\n0.737579 0.366036 0.143890 O\n0.751149 0.007376 0.581016 O\n0.450895 0.348627 0.305812 O\n0.765042 0.868590 0.381267 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Gd",
"Ru",
"O"
],
"chemical_system": "Gd-O-Ru",
"density": 7.753954358907234,
"density_atomic": 0.0750054906345634,
"volume": 1173.2474416939363,
"volume_molar": 8.028933227489519,
"formula_full": "Gd24 Ru8 O56",
"formula_reduced": "Gd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -963.45091227,
"energy_per_atom": -10.94830582125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -924.97891227,
"band_gap": 0.1542000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 159.947211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.217000Z",
"spacegroup": 33
},
{
"id": "mp-578650",
"created_at": "2022-09-04T14:45:16.623254Z",
"structure_string": "Na3 Nb34 Al2 O64\n1.0\n7.846533 0.013053 23.084676\n3.826856 6.850068 23.084676\n0.022202 0.013053 24.381753\nNa Nb Al O\n3 34 2 64\ndirect\n0.062795 0.062795 0.062795 Na\n0.937205 0.937205 0.937205 Na\n0.500000 0.500000 0.500000 Na\n0.196375 0.441252 0.618057 Nb\n0.871056 0.020271 0.562099 Nb\n0.128944 0.979729 0.437901 Nb\n0.117063 0.117063 0.117063 Nb\n0.574269 0.740897 0.332090 Nb\n0.381943 0.803625 0.558748 Nb\n0.210387 0.797791 0.040759 Nb\n0.797791 0.040759 0.210387 Nb\n0.332090 0.574269 0.740897 Nb\n0.977335 0.654471 0.517417 Nb\n0.654471 0.517417 0.977335 Nb\n0.482583 0.022665 0.345529 Nb\n0.347580 0.347580 0.347580 Nb\n0.425731 0.259103 0.667910 Nb\n0.558748 0.381943 0.803625 Nb\n0.202209 0.959241 0.789613 Nb\n0.789613 0.202209 0.959241 Nb\n0.517417 0.977335 0.654471 Nb\n0.020271 0.562099 0.871056 Nb\n0.259103 0.667910 0.425731 Nb\n0.803625 0.558748 0.381943 Nb\n0.959241 0.789613 0.202209 Nb\n0.618057 0.196375 0.441252 Nb\n0.979729 0.437901 0.128944 Nb\n0.441252 0.618057 0.196375 Nb\n0.562099 0.871056 0.020271 Nb\n0.437901 0.128944 0.979729 Nb\n0.345529 0.482583 0.022665 Nb\n0.652420 0.652420 0.652420 Nb\n0.882937 0.882937 0.882937 Nb\n0.022665 0.345529 0.482583 Nb\n0.040759 0.210387 0.797791 Nb\n0.740897 0.332090 0.574269 Nb\n0.667910 0.425731 0.259103 Nb\n0.775158 0.775158 0.775158 Al\n0.224842 0.224842 0.224842 Al\n0.334603 0.757081 0.503045 O\n0.572767 0.263042 0.163974 O\n0.125166 0.435024 0.535043 O\n0.261690 0.865114 0.175415 O\n0.959407 0.374227 0.064690 O\n0.072623 0.509317 0.226146 O\n0.865114 0.175415 0.261690 O\n0.230064 0.348366 0.923465 O\n0.665397 0.242919 0.496955 O\n0.633399 0.801547 0.362581 O\n0.002339 0.836020 0.263992 O\n0.348366 0.923465 0.230064 O\n0.736958 0.836026 0.427233 O\n0.836026 0.427233 0.736958 O\n0.226146 0.072623 0.509317 O\n0.388351 0.991021 0.316454 O\n0.935310 0.040593 0.625773 O\n0.362581 0.633399 0.801547 O\n0.263992 0.002339 0.836020 O\n0.637419 0.366601 0.198453 O\n0.874834 0.564976 0.464957 O\n0.736008 0.997661 0.163980 O\n0.490683 0.773854 0.927377 O\n0.703062 0.703062 0.703062 O\n0.198453 0.637419 0.366601 O\n0.927377 0.490683 0.773854 O\n0.769936 0.651634 0.076535 O\n0.773854 0.927377 0.490683 O\n0.163974 0.572767 0.263042 O\n0.738310 0.134886 0.824585 O\n0.008979 0.683546 0.611649 O\n0.757081 0.503045 0.334603 O\n0.800349 0.800349 0.800349 O\n0.064690 0.959407 0.374227 O\n0.316454 0.388351 0.991021 O\n0.991021 0.316454 0.388351 O\n0.836020 0.263992 0.002339 O\n0.683546 0.611649 0.008979 O\n0.801547 0.362581 0.633399 O\n0.374227 0.064690 0.959407 O\n0.564976 0.464957 0.874834 O\n0.175415 0.261690 0.865114 O\n0.535043 0.125166 0.435024 O\n0.923465 0.230064 0.348366 O\n0.625773 0.935310 0.040593 O\n0.076535 0.769936 0.651634 O\n0.611649 0.008979 0.683546 O\n0.503045 0.334603 0.757081 O\n0.651634 0.076535 0.769936 O\n0.296938 0.296938 0.296938 O\n0.366601 0.198453 0.637419 O\n0.199651 0.199651 0.199651 O\n0.427233 0.736958 0.836026 O\n0.134886 0.824585 0.738310 O\n0.163980 0.736008 0.997661 O\n0.263042 0.163974 0.572767 O\n0.997661 0.163980 0.736008 O\n0.435024 0.535043 0.125166 O\n0.509317 0.226146 0.072623 O\n0.496955 0.665397 0.242919 O\n0.242919 0.496955 0.665397 O\n0.824585 0.738310 0.134886 O\n0.464957 0.874834 0.564976 O\n0.040593 0.625773 0.935310 O\n",
"nsites": 103,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Na-Nb-O",
"density": 5.48058704125653,
"density_atomic": 0.07895330961521499,
"volume": 1304.568491200412,
"volume_molar": 7.627470956378351,
"formula_full": "Na3 Nb34 Al2 O64",
"formula_reduced": "Na3Nb34Al2O64",
"formula_anonymous": "A2B3C34D64",
"energy": -963.33503511,
"energy_per_atom": -9.35276733116505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -919.36703511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.537000Z",
"spacegroup": 148
},
{
"id": "mp-1228737",
"created_at": "2022-09-04T14:46:57.510574Z",
"structure_string": "Ca28 Mn2 P18 O72 F6\n1.0\n4.730256 -8.193043 0.000000\n4.730256 8.193043 0.000000\n0.000000 0.000000 20.718678\nCa Mn P O F\n28 2 18 72 6\ndirect\n0.000000 0.000000 0.830987 Ca\n0.000000 0.000000 0.498671 Ca\n0.000000 0.000000 0.166169 Ca\n0.333333 0.666667 0.998496 Ca\n0.333333 0.666667 0.664971 Ca\n0.333333 0.666667 0.331639 Ca\n0.333333 0.666667 0.832147 Ca\n0.333333 0.666667 0.498865 Ca\n0.333333 0.666667 0.165714 Ca\n0.000000 0.000000 0.999012 Ca\n0.913834 0.576381 0.915176 Ca\n0.913739 0.576716 0.582058 Ca\n0.913733 0.576669 0.248800 Ca\n0.662546 0.086166 0.915176 Ca\n0.662978 0.086261 0.582058 Ca\n0.662935 0.086267 0.248800 Ca\n0.423619 0.337454 0.915176 Ca\n0.423284 0.337022 0.582058 Ca\n0.423331 0.337065 0.248800 Ca\n0.419436 0.090211 0.748248 Ca\n0.419239 0.090110 0.415000 Ca\n0.419296 0.090127 0.081995 Ca\n0.670775 0.580564 0.748248 Ca\n0.670870 0.580761 0.415000 Ca\n0.670831 0.580704 0.081995 Ca\n0.909789 0.329225 0.748248 Ca\n0.909890 0.329130 0.415000 Ca\n0.909873 0.329169 0.081995 Ca\n0.000000 0.000000 0.666312 Mn\n0.000000 0.000000 0.333160 Mn\n0.695902 0.731254 0.914840 P\n0.697385 0.731799 0.582382 P\n0.697311 0.731744 0.249107 P\n0.035352 0.304098 0.914840 P\n0.034415 0.302615 0.582382 P\n0.034433 0.302689 0.249107 P\n0.268746 0.964648 0.914840 P\n0.268201 0.965585 0.582382 P\n0.268256 0.965567 0.249107 P\n0.639230 0.935303 0.747368 P\n0.639316 0.935297 0.414041 P\n0.637587 0.935350 0.081589 P\n0.296073 0.360770 0.747368 P\n0.295982 0.360684 0.414041 P\n0.297763 0.362413 0.081589 P\n0.064697 0.703927 0.747368 P\n0.064703 0.704018 0.414041 P\n0.064650 0.702237 0.081589 P\n0.754490 0.679268 0.853967 O\n0.755469 0.681354 0.520855 O\n0.755449 0.681297 0.187619 O\n0.924778 0.245510 0.853967 O\n0.925885 0.244531 0.520855 O\n0.925848 0.244551 0.187619 O\n0.320732 0.075222 0.853967 O\n0.318646 0.074115 0.520855 O\n0.318703 0.074152 0.187619 O\n0.578721 0.987084 0.687151 O\n0.578720 0.987146 0.353868 O\n0.578825 0.987404 0.020805 O\n0.408363 0.421279 0.687151 O\n0.408426 0.421280 0.353868 O\n0.408580 0.421175 0.020805 O\n0.012916 0.591637 0.687151 O\n0.012854 0.591574 0.353868 O\n0.012596 0.591420 0.020805 O\n0.588866 0.998586 0.807323 O\n0.589039 0.998481 0.474103 O\n0.585191 0.997651 0.141256 O\n0.409721 0.411134 0.807323 O\n0.409442 0.410961 0.474103 O\n0.412460 0.414809 0.141256 O\n0.001414 0.590279 0.807323 O\n0.001519 0.590558 0.474103 O\n0.002349 0.587540 0.141256 O\n0.748279 0.668787 0.974420 O\n0.746252 0.664489 0.641202 O\n0.746243 0.664470 0.307924 O\n0.920509 0.251721 0.974420 O\n0.918238 0.253748 0.641202 O\n0.918228 0.253757 0.307924 O\n0.331213 0.079491 0.974420 O\n0.335511 0.081762 0.641202 O\n0.335530 0.081772 0.307924 O\n0.508607 0.659885 0.914260 O\n0.510264 0.662541 0.580954 O\n0.510296 0.662717 0.247705 O\n0.151277 0.491393 0.914260 O\n0.152277 0.489736 0.580954 O\n0.152420 0.489704 0.247705 O\n0.340115 0.848723 0.914260 O\n0.337459 0.847723 0.580954 O\n0.337283 0.847580 0.247705 O\n0.827230 0.005646 0.745267 O\n0.827287 0.005653 0.412001 O\n0.824733 0.006500 0.081074 O\n0.178416 0.172770 0.745267 O\n0.178366 0.172713 0.412001 O\n0.181767 0.175267 0.081074 O\n0.994354 0.821584 0.745267 O\n0.994347 0.821634 0.412001 O\n0.993500 0.818233 0.081074 O\n0.788478 0.921530 0.916528 O\n0.793049 0.922599 0.586042 O\n0.792989 0.922571 0.252779 O\n0.133052 0.211522 0.916528 O\n0.129551 0.206951 0.586042 O\n0.129583 0.207011 0.252779 O\n0.078470 0.866948 0.916528 O\n0.077401 0.870449 0.586042 O\n0.077429 0.870417 0.252779 O\n0.545504 0.745011 0.749821 O\n0.545481 0.745001 0.416464 O\n0.544844 0.745023 0.083251 O\n0.199506 0.454496 0.749821 O\n0.199520 0.454519 0.416464 O\n0.200179 0.455156 0.083251 O\n0.254989 0.800494 0.749821 O\n0.254999 0.800480 0.416464 O\n0.254977 0.799821 0.083251 O\n0.666667 0.333333 0.914603 F\n0.666667 0.333333 0.581077 F\n0.666667 0.333333 0.247712 F\n0.666667 0.333333 0.747986 F\n0.666667 0.333333 0.414681 F\n0.666667 0.333333 0.081272 F\n",
"nsites": 126,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O-P",
"density": 3.15947154121775,
"density_atomic": 0.07846005877721587,
"volume": 1605.9126384007925,
"volume_molar": 7.675422187867106,
"formula_full": "Ca28 Mn2 P18 O72 F6",
"formula_reduced": "Ca14MnP9(O12F)3",
"formula_anonymous": "AB3C9D14E36",
"energy": -963.11469428,
"energy_per_atom": -7.643767414920635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -907.54269428,
"band_gap": 5.1084000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0889283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.500000Z",
"spacegroup": 143
},
{
"id": "mp-1222730",
"created_at": "2022-09-04T14:45:25.848597Z",
"structure_string": "Na4 Ca34 Al24 O72\n1.0\n15.359551 0.000000 0.000000\n0.000000 10.871517 0.000000\n0.000000 0.029837 10.964867\nNa Ca Al O\n4 34 24 72\ndirect\n0.500729 0.999487 0.250564 Na\n0.500652 0.498974 0.749777 Na\n0.000652 0.501026 0.250223 Na\n0.000729 0.000513 0.749436 Na\n0.371916 0.289381 0.262367 Ca\n0.633443 0.224342 0.761780 Ca\n0.133443 0.775658 0.238220 Ca\n0.871916 0.710619 0.737633 Ca\n0.627386 0.712061 0.237626 Ca\n0.364320 0.765675 0.738001 Ca\n0.864320 0.234325 0.261999 Ca\n0.127386 0.287939 0.762374 Ca\n0.259323 0.026211 0.242922 Ca\n0.741264 0.479702 0.745664 Ca\n0.241264 0.520298 0.254336 Ca\n0.759323 0.973789 0.757078 Ca\n0.740021 0.974801 0.258214 Ca\n0.256291 0.518473 0.754179 Ca\n0.756291 0.481527 0.245821 Ca\n0.240021 0.025199 0.741786 Ca\n0.002375 0.248857 0.520086 Ca\n0.996326 0.258819 0.013364 Ca\n0.496326 0.741181 0.986636 Ca\n0.502375 0.751143 0.479914 Ca\n0.997277 0.749327 0.979350 Ca\n0.004141 0.741675 0.488196 Ca\n0.504141 0.258325 0.511804 Ca\n0.497277 0.250673 0.020650 Ca\n0.980784 0.001996 0.249338 Ca\n0.480784 0.998004 0.750662 Ca\n0.245742 0.272797 0.504658 Ca\n0.753503 0.228576 0.004535 Ca\n0.253503 0.771424 0.995465 Ca\n0.745742 0.727203 0.495342 Ca\n0.752915 0.727392 0.993274 Ca\n0.246101 0.774417 0.492107 Ca\n0.746101 0.225583 0.507893 Ca\n0.252915 0.272608 0.006726 Ca\n0.609202 0.002419 0.495951 Al\n0.391237 0.495392 0.994360 Al\n0.891237 0.504608 0.005640 Al\n0.109202 0.997581 0.504049 Al\n0.392270 0.998901 0.006053 Al\n0.607932 0.504358 0.505886 Al\n0.107932 0.495642 0.494114 Al\n0.892270 0.001099 0.993947 Al\n0.387649 0.002264 0.487218 Al\n0.611525 0.499620 0.990035 Al\n0.111525 0.500380 0.009965 Al\n0.887649 0.997736 0.512782 Al\n0.613529 0.998948 0.010594 Al\n0.387636 0.500881 0.509618 Al\n0.887636 0.499119 0.490382 Al\n0.113529 0.001052 0.989406 Al\n0.382511 0.790682 0.244821 Al\n0.615585 0.713185 0.745712 Al\n0.115585 0.286815 0.254288 Al\n0.882511 0.209318 0.755179 Al\n0.617076 0.209372 0.254336 Al\n0.382952 0.288606 0.753902 Al\n0.882952 0.711394 0.246098 Al\n0.117076 0.790628 0.745664 Al\n0.485126 0.732716 0.277385 O\n0.516899 0.792824 0.778736 O\n0.016899 0.207176 0.221264 O\n0.985126 0.267284 0.722615 O\n0.514509 0.268578 0.222770 O\n0.480694 0.207103 0.719425 O\n0.980694 0.792897 0.280575 O\n0.014509 0.731422 0.777230 O\n0.375182 0.158547 0.448191 O\n0.627370 0.343071 0.946888 O\n0.127370 0.656929 0.053112 O\n0.875182 0.841453 0.551809 O\n0.624232 0.842268 0.050409 O\n0.372091 0.657712 0.551386 O\n0.872091 0.342288 0.448614 O\n0.124232 0.157732 0.949591 O\n0.368802 0.912644 0.354259 O\n0.624144 0.590005 0.853271 O\n0.124144 0.409995 0.146729 O\n0.868802 0.087356 0.645741 O\n0.631774 0.086969 0.145722 O\n0.374424 0.412463 0.647663 O\n0.874424 0.587537 0.352337 O\n0.131774 0.913031 0.854278 O\n0.662481 0.066291 0.623085 O\n0.329878 0.430371 0.113210 O\n0.829878 0.569629 0.886790 O\n0.162481 0.933709 0.376915 O\n0.347350 0.939568 0.869692 O\n0.668692 0.570473 0.386920 O\n0.168692 0.429527 0.613080 O\n0.847350 0.060432 0.130308 O\n0.642887 0.871606 0.413288 O\n0.357706 0.629344 0.910764 O\n0.857706 0.370656 0.089236 O\n0.142887 0.128394 0.586712 O\n0.357477 0.129089 0.087753 O\n0.641529 0.369939 0.589236 O\n0.141529 0.630061 0.410764 O\n0.857477 0.870911 0.912247 O\n0.393622 0.864939 0.099385 O\n0.598906 0.635890 0.604841 O\n0.098906 0.364110 0.395159 O\n0.893622 0.135061 0.900615 O\n0.606467 0.134385 0.398824 O\n0.400425 0.364019 0.895380 O\n0.900425 0.635981 0.104620 O\n0.106467 0.865615 0.601176 O\n0.280482 0.718511 0.236194 O\n0.719221 0.779246 0.735982 O\n0.219221 0.220754 0.264018 O\n0.780482 0.281489 0.763806 O\n0.718621 0.282357 0.262043 O\n0.280225 0.219905 0.763684 O\n0.780225 0.780095 0.236316 O\n0.218621 0.717643 0.737957 O\n0.497930 0.969534 0.535503 O\n0.501435 0.529633 0.028680 O\n0.001435 0.470367 0.971320 O\n0.997930 0.030466 0.464497 O\n0.503436 0.034589 0.963827 O\n0.497733 0.469821 0.471821 O\n0.997733 0.530179 0.528179 O\n0.003436 0.965411 0.036173 O\n0.328146 0.932229 0.605753 O\n0.679495 0.569663 0.097928 O\n0.179495 0.430337 0.902072 O\n0.828146 0.067771 0.394247 O\n0.679373 0.069322 0.899561 O\n0.319376 0.431354 0.401791 O\n0.819376 0.568646 0.598209 O\n0.179373 0.930678 0.100439 O\n",
"nsites": 134,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-Na-O",
"density": 2.9512857765793585,
"density_atomic": 0.07318680032696115,
"volume": 1830.9312526487922,
"volume_molar": 8.228452033831456,
"formula_full": "Na4 Ca34 Al24 O72",
"formula_reduced": "Na2Ca17Al12O36",
"formula_anonymous": "A2B12C17D36",
"energy": -962.98597866,
"energy_per_atom": -7.186462527313433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.52197866,
"band_gap": 3.7955,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.719000Z",
"spacegroup": 4
},
{
"id": "mp-1198333",
"created_at": "2022-09-04T14:42:53.525295Z",
"structure_string": "Na20 Cu8 H56 S16 O76\n1.0\n9.632912 0.000000 0.000000\n0.000000 13.923531 0.000000\n0.000000 4.514563 14.865305\nNa Cu H S O\n20 8 56 16 76\ndirect\n0.277963 0.255430 0.480372 Na\n0.777963 0.244570 0.519628 Na\n0.722037 0.744570 0.519628 Na\n0.222037 0.755430 0.480372 Na\n0.041449 0.174683 0.342950 Na\n0.541449 0.325317 0.657050 Na\n0.958551 0.825317 0.657050 Na\n0.458551 0.674683 0.342950 Na\n0.754139 0.083377 0.245688 Na\n0.254139 0.416623 0.754312 Na\n0.245861 0.916623 0.754312 Na\n0.745861 0.583377 0.245688 Na\n0.038310 0.428661 0.347265 Na\n0.538310 0.071339 0.652735 Na\n0.961690 0.571339 0.652735 Na\n0.461690 0.928661 0.347265 Na\n0.542154 0.117116 0.006805 Na\n0.042154 0.382884 0.993195 Na\n0.457846 0.882884 0.993195 Na\n0.957846 0.617116 0.006805 Na\n0.559246 0.306684 0.330232 Cu\n0.059246 0.193316 0.669768 Cu\n0.440754 0.693316 0.669768 Cu\n0.940754 0.806684 0.330232 Cu\n0.250694 0.009227 0.468688 Cu\n0.750694 0.490773 0.531312 Cu\n0.749306 0.990773 0.531312 Cu\n0.249306 0.509227 0.468688 Cu\n0.221591 0.020082 0.255543 H\n0.721591 0.479918 0.744457 H\n0.778409 0.979918 0.744457 H\n0.278409 0.520082 0.255543 H\n0.299976 0.119523 0.261099 H\n0.799977 0.380477 0.738901 H\n0.700024 0.880477 0.738901 H\n0.200024 0.619523 0.261099 H\n0.526968 0.946802 0.159530 H\n0.026968 0.553198 0.840470 H\n0.473032 0.053198 0.840470 H\n0.973032 0.446802 0.159530 H\n0.364532 0.954868 0.140878 H\n0.864532 0.545132 0.859122 H\n0.635468 0.045132 0.859122 H\n0.135468 0.454868 0.140878 H\n0.703151 0.296813 0.966300 H\n0.203151 0.203187 0.033700 H\n0.296849 0.703187 0.033700 H\n0.796849 0.796813 0.966300 H\n0.710261 0.263411 0.877477 H\n0.210261 0.236589 0.122523 H\n0.289739 0.736589 0.122523 H\n0.789739 0.763411 0.877477 H\n0.499505 0.203057 0.161128 H\n0.999505 0.296943 0.838872 H\n0.500495 0.796943 0.838872 H\n0.000495 0.703057 0.161128 H\n0.638784 0.240550 0.110954 H\n0.138784 0.259450 0.889046 H\n0.361216 0.759450 0.889046 H\n0.861216 0.740550 0.110954 H\n0.846423 0.054921 0.053024 H\n0.346423 0.445079 0.946976 H\n0.153577 0.945079 0.946976 H\n0.653577 0.554921 0.053024 H\n0.818092 0.059677 0.949983 H\n0.318092 0.440323 0.050017 H\n0.181908 0.940323 0.050017 H\n0.681908 0.559677 0.949983 H\n0.265440 0.088713 0.959632 H\n0.765440 0.411287 0.040368 H\n0.734560 0.911287 0.040368 H\n0.234560 0.588713 0.959632 H\n0.318521 0.187353 0.884741 H\n0.818521 0.312647 0.115259 H\n0.681479 0.812647 0.115259 H\n0.181479 0.687353 0.884741 H\n0.008926 0.017185 0.159400 H\n0.508926 0.482815 0.840600 H\n0.991074 0.982815 0.840600 H\n0.491074 0.517185 0.159400 H\n0.011581 0.133204 0.116899 H\n0.511581 0.366796 0.883101 H\n0.988419 0.866796 0.883101 H\n0.488419 0.633204 0.116899 H\n0.538971 0.417948 0.414177 S\n0.038971 0.082052 0.585823 S\n0.461029 0.582052 0.585823 S\n0.961029 0.917948 0.414177 S\n0.540790 0.139606 0.413564 S\n0.040790 0.360394 0.586436 S\n0.459210 0.860394 0.586436 S\n0.959210 0.639606 0.413564 S\n0.348283 0.324272 0.252944 S\n0.848283 0.175728 0.747056 S\n0.651717 0.675728 0.747056 S\n0.151717 0.824272 0.252944 S\n0.789736 0.321101 0.287421 S\n0.289736 0.178899 0.712579 S\n0.210264 0.678899 0.712579 S\n0.710264 0.821101 0.287421 S\n0.575806 0.523118 0.362591 O\n0.075806 0.976882 0.637409 O\n0.424194 0.476882 0.637409 O\n0.924194 0.023118 0.362591 O\n0.389120 0.413104 0.446485 O\n0.889120 0.086896 0.553515 O\n0.610880 0.586896 0.553515 O\n0.110880 0.913104 0.446485 O\n0.629548 0.387636 0.500593 O\n0.129548 0.112364 0.499407 O\n0.370452 0.612364 0.499407 O\n0.870452 0.887636 0.500593 O\n0.627655 0.114531 0.501434 O\n0.127655 0.385469 0.498566 O\n0.372345 0.885469 0.498566 O\n0.872345 0.614531 0.501434 O\n0.389750 0.120903 0.443381 O\n0.889750 0.379097 0.556619 O\n0.610250 0.879097 0.556619 O\n0.110250 0.620903 0.443381 O\n0.584121 0.068776 0.362623 O\n0.084121 0.431224 0.637377 O\n0.415879 0.931224 0.637377 O\n0.915879 0.568776 0.362623 O\n0.341191 0.247221 0.199341 O\n0.841191 0.252779 0.800659 O\n0.658809 0.752779 0.800659 O\n0.158809 0.747221 0.199341 O\n0.332457 0.428836 0.184738 O\n0.832457 0.071164 0.815262 O\n0.667543 0.571164 0.815262 O\n0.167543 0.928836 0.184738 O\n0.221573 0.307217 0.313626 O\n0.721573 0.192783 0.686374 O\n0.778427 0.692783 0.686374 O\n0.278427 0.807217 0.313626 O\n0.834713 0.253172 0.231038 O\n0.334713 0.246828 0.768962 O\n0.165287 0.746828 0.768962 O\n0.665287 0.753172 0.231038 O\n0.836403 0.427266 0.237554 O\n0.336403 0.072734 0.762446 O\n0.163597 0.572734 0.762446 O\n0.663597 0.927266 0.237554 O\n0.875634 0.288788 0.373391 O\n0.375634 0.211212 0.626609 O\n0.124366 0.711212 0.626609 O\n0.624366 0.788788 0.373391 O\n0.269442 0.051440 0.296489 O\n0.769442 0.448560 0.703511 O\n0.730558 0.948560 0.703511 O\n0.230558 0.551440 0.296489 O\n0.455736 0.965932 0.111143 O\n0.955736 0.534068 0.888857 O\n0.544264 0.034068 0.888857 O\n0.044264 0.465932 0.111143 O\n0.644367 0.276175 0.922233 O\n0.144367 0.223825 0.077767 O\n0.355633 0.723825 0.077767 O\n0.855633 0.776175 0.922233 O\n0.582196 0.180098 0.134266 O\n0.082196 0.319902 0.865734 O\n0.417804 0.819902 0.865734 O\n0.917804 0.680098 0.134266 O\n0.777904 0.038709 0.010773 O\n0.277904 0.461291 0.989227 O\n0.222096 0.961291 0.989227 O\n0.722096 0.538709 0.010773 O\n0.295522 0.159964 0.950052 O\n0.795522 0.340036 0.049948 O\n0.704478 0.840036 0.049948 O\n0.204478 0.659963 0.950052 O\n0.946215 0.075399 0.137703 O\n0.446215 0.424601 0.862297 O\n0.053785 0.924601 0.862297 O\n0.553785 0.575399 0.137703 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Na",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Na-O-S",
"density": 2.2933457228575347,
"density_atomic": 0.0882738085576517,
"volume": 1993.796380554423,
"volume_molar": 6.822115028680262,
"formula_full": "Na20 Cu8 H56 S16 O76",
"formula_reduced": "Na5Cu2H14S4O19",
"formula_anonymous": "A2B4C5D14E19",
"energy": -962.78766119,
"energy_per_atom": -5.470384438579545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.57566119,
"band_gap": 0.0929999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0163629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.538000Z",
"spacegroup": 14
},
{
"id": "mp-705961",
"created_at": "2022-09-04T14:41:30.299246Z",
"structure_string": "Li15 Mn36 O72\n1.0\n5.054307 -0.000905 2.918782\n1.586196 4.919217 3.087987\n-0.842151 1.258654 53.994442\nLi Mn O\n15 36 72\ndirect\n0.109077 0.136388 0.016172 Li\n0.132131 0.116778 0.124179 Li\n0.115368 0.135049 0.348223 Li\n0.115474 0.136966 0.459005 Li\n0.868142 0.883192 0.209091 Li\n0.129587 0.119337 0.569214 Li\n0.891374 0.863090 0.317055 Li\n0.133752 0.113724 0.679666 Li\n0.885385 0.866830 0.429164 Li\n0.137519 0.110081 0.790567 Li\n0.877088 0.871916 0.541848 Li\n0.863454 0.885723 0.654023 Li\n0.861926 0.883707 0.765864 Li\n0.865106 0.886272 0.876028 Li\n0.891024 0.863548 0.983803 Li\n0.996091 0.508284 0.055643 Mn\n0.494831 0.508278 0.055620 Mn\n0.000063 0.499763 0.166667 Mn\n0.508187 0.486648 0.110716 Mn\n0.499955 0.000112 0.166654 Mn\n0.495332 0.000992 0.056472 Mn\n0.500145 0.499886 0.166656 Mn\n0.004770 0.492736 0.277395 Mn\n0.492448 0.514550 0.222342 Mn\n0.505740 0.492690 0.277387 Mn\n0.000978 0.500565 0.388647 Mn\n0.502293 0.500594 0.332641 Mn\n0.505501 0.000658 0.276480 Mn\n0.000169 0.503957 0.500067 Mn\n0.500536 0.500544 0.388617 Mn\n0.498156 -0.000996 0.500536 Mn\n0.501173 0.498107 0.444189 Mn\n0.500573 0.000924 0.388668 Mn\n0.495811 0.504117 0.500032 Mn\n-0.000927 0.501363 0.611203 Mn\n0.508327 0.483897 0.555791 Mn\n0.498699 0.501513 0.611204 Mn\n-0.001362 0.501027 0.722362 Mn\n0.498961 -0.000628 0.722410 Mn\n0.498821 0.498494 0.666914 Mn\n0.498936 -0.002073 0.611621 Mn\n0.498620 0.500913 0.722354 Mn\n0.498478 0.500715 0.778054 Mn\n0.497304 0.496583 0.834304 Mn\n0.003546 0.491922 0.944406 Mn\n0.488613 0.518062 0.889512 Mn\n0.499730 0.002508 0.833103 Mn\n0.504832 0.000180 0.943379 Mn\n0.505037 0.492011 0.944416 Mn\n-0.001844 0.496815 0.834254 Mn\n0.500242 0.501123 -0.000168 Mn\n0.245565 0.277687 0.031026 O\n0.250251 0.283456 0.079528 O\n0.246987 0.724420 0.031305 O\n0.697457 0.277913 0.030995 O\n0.275431 0.249429 0.139455 O\n0.303173 0.721712 0.081091 O\n0.746744 0.726050 0.031198 O\n0.277878 0.255006 0.187713 O\n0.731101 0.299071 0.081964 O\n0.281105 0.699592 0.137431 O\n0.720362 0.248612 0.139100 O\n0.744515 0.721758 0.081097 O\n0.279979 0.751672 0.194157 O\n0.255544 0.279042 0.252066 O\n0.722273 0.745535 0.145522 O\n0.718826 0.300955 0.195847 O\n0.269019 0.702130 0.251167 O\n0.252365 0.276751 0.301989 O\n0.724553 0.750813 0.193812 O\n0.697235 0.279082 0.252079 O\n0.250896 0.275279 0.363642 O\n0.302718 0.722936 0.302116 O\n0.753886 0.275113 0.301837 O\n0.751386 0.715457 0.253527 O\n0.248715 0.282195 0.413324 O\n0.249532 0.721245 0.364385 O\n0.754533 0.722904 0.302128 O\n0.700696 0.276002 0.363593 O\n0.246826 0.274171 0.475386 O\n0.300441 0.725208 0.413838 O\n0.751374 0.278935 0.413111 O\n0.752436 0.719456 0.363979 O\n0.248845 0.284863 0.524271 O\n0.248133 0.723754 0.475503 O\n0.699205 0.274092 0.475286 O\n0.749029 0.725301 0.413865 O\n0.281539 0.244963 0.583663 O\n0.297807 0.724690 0.525855 O\n0.738812 0.288430 0.526091 O\n0.749690 0.719952 0.475621 O\n0.276555 0.702086 0.582919 O\n0.273114 0.250921 0.633546 O\n0.747151 0.724734 0.525864 O\n0.722334 0.243843 0.583756 O\n0.279208 0.249439 0.694398 O\n0.277351 0.750917 0.639155 O\n0.726590 0.749865 0.588677 O\n0.724707 0.300884 0.638694 O\n0.273580 0.699057 0.694700 O\n0.274487 0.249665 0.744578 O\n0.720370 0.249334 0.694247 O\n0.718612 0.750353 0.639163 O\n0.280448 0.251425 0.805173 O\n0.277725 0.752063 0.750224 O\n0.276298 0.698179 0.805624 O\n0.724936 0.300562 0.749958 O\n0.723775 0.750668 0.700038 O\n0.278435 0.248981 0.854916 O\n0.722582 0.251114 0.805083 O\n0.719119 0.752354 0.750056 O\n0.277289 0.757853 0.860895 O\n0.255010 0.280034 0.918894 O\n0.725628 0.744208 0.811706 O\n0.715857 0.301665 0.863042 O\n0.266777 0.702450 0.918332 O\n0.253544 0.272819 0.968887 O\n0.695710 0.280358 0.918870 O\n0.718126 0.758153 0.860796 O\n0.302527 0.722022 0.969140 O\n0.749208 0.716695 0.920599 O\n0.752699 0.274922 0.968836 O\n0.753212 0.722310 0.969112 O\n",
"nsites": 123,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0049205046519525,
"density_atomic": 0.0917341824218134,
"volume": 1340.830612458284,
"volume_molar": 6.5647729134478015,
"formula_full": "Li15 Mn36 O72",
"formula_reduced": "Li5Mn12O24",
"formula_anonymous": "A5B12C24",
"energy": -961.98707968,
"energy_per_atom": -7.821033168130081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -852.47507968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.9831691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.920000Z",
"spacegroup": 8
},
{
"id": "mp-581532",
"created_at": "2022-09-04T14:41:57.517654Z",
"structure_string": "Cs12 Fe16 P20 O80\n1.0\n9.991548 0.000000 0.000000\n0.000000 14.178326 0.000000\n0.000000 0.000000 14.459486\nCs Fe P O\n12 16 20 80\ndirect\n0.188739 0.609530 0.626830 Cs\n0.311261 0.890470 0.626830 Cs\n0.688739 0.390470 0.873170 Cs\n0.811261 0.109530 0.873170 Cs\n0.811261 0.390470 0.373170 Cs\n0.688739 0.109530 0.373170 Cs\n0.311261 0.609530 0.126830 Cs\n0.188739 0.890470 0.126830 Cs\n0.250000 0.250000 0.763846 Cs\n0.750000 0.750000 0.736154 Cs\n0.750000 0.750000 0.236154 Cs\n0.250000 0.250000 0.263846 Cs\n0.124827 0.954956 0.850276 Fe\n0.375173 0.545044 0.850276 Fe\n0.624827 0.045044 0.649724 Fe\n0.875173 0.454956 0.649724 Fe\n0.875173 0.045044 0.149724 Fe\n0.624827 0.454956 0.149724 Fe\n0.375173 0.954956 0.350276 Fe\n0.124827 0.545044 0.350276 Fe\n0.462164 0.161997 0.009161 Fe\n0.037836 0.338003 0.009161 Fe\n0.962164 0.838003 0.490839 Fe\n0.537836 0.661997 0.490839 Fe\n0.537836 0.838003 0.990839 Fe\n0.962164 0.661997 0.990839 Fe\n0.037836 0.161997 0.509161 Fe\n0.462164 0.338003 0.509161 Fe\n0.360829 0.121619 0.521953 P\n0.139171 0.378381 0.521953 P\n0.860829 0.878381 0.978047 P\n0.639171 0.621619 0.978047 P\n0.639171 0.878381 0.478047 P\n0.860829 0.621619 0.478047 P\n0.139171 0.121619 0.021953 P\n0.360829 0.378381 0.021953 P\n0.443131 0.015420 0.842711 P\n0.056869 0.484580 0.842711 P\n0.943131 0.984580 0.657289 P\n0.556869 0.515420 0.657289 P\n0.556869 0.984580 0.157289 P\n0.943131 0.515420 0.157289 P\n0.056869 0.015420 0.342711 P\n0.443131 0.484580 0.342711 P\n0.250000 0.750000 0.902630 P\n0.750000 0.250000 0.597370 P\n0.750000 0.250000 0.097370 P\n0.250000 0.750000 0.402630 P\n0.371305 0.033861 0.458026 O\n0.128695 0.466139 0.458026 O\n0.871305 0.966139 0.041974 O\n0.628695 0.533861 0.041974 O\n0.628695 0.966139 0.541974 O\n0.871305 0.533861 0.541974 O\n0.128695 0.033861 0.958026 O\n0.371305 0.466139 0.958026 O\n0.215337 0.130743 0.558650 O\n0.284663 0.369257 0.558650 O\n0.715337 0.869257 0.941350 O\n0.784663 0.630743 0.941350 O\n0.784663 0.869257 0.441350 O\n0.715337 0.630743 0.441350 O\n0.284663 0.130743 0.058650 O\n0.215337 0.369257 0.058650 O\n0.401103 0.209986 0.465606 O\n0.098897 0.290014 0.465606 O\n0.901103 0.790014 0.034394 O\n0.598897 0.709986 0.034394 O\n0.598897 0.790014 0.534394 O\n0.901103 0.709986 0.534394 O\n0.098897 0.209986 0.965606 O\n0.401103 0.290014 0.965606 O\n0.452395 0.105630 0.606917 O\n0.047605 0.394370 0.606917 O\n0.952395 0.894370 0.893083 O\n0.547605 0.605630 0.893083 O\n0.547605 0.894370 0.393083 O\n0.952395 0.605630 0.393083 O\n0.047605 0.105630 0.106917 O\n0.452395 0.394370 0.106917 O\n0.462113 0.939431 0.916202 O\n0.037887 0.560569 0.916202 O\n0.962113 0.060569 0.583798 O\n0.537887 0.439431 0.583798 O\n0.537887 0.060569 0.083798 O\n0.962113 0.439431 0.083798 O\n0.037887 0.939431 0.416202 O\n0.462113 0.560569 0.416202 O\n0.480753 0.114233 0.884287 O\n0.019247 0.385767 0.884287 O\n0.980753 0.885767 0.615713 O\n0.519247 0.614233 0.615713 O\n0.519247 0.885767 0.115713 O\n0.980753 0.614233 0.115713 O\n0.019247 0.114233 0.384287 O\n0.480753 0.385767 0.384287 O\n0.539630 0.996785 0.760105 O\n0.960370 0.503215 0.760105 O\n0.039630 0.003215 0.739895 O\n0.460370 0.496785 0.739895 O\n0.460370 0.003215 0.239895 O\n0.039630 0.496785 0.239895 O\n0.960370 0.996785 0.260105 O\n0.539630 0.503215 0.260105 O\n0.297609 0.017671 0.806851 O\n0.202391 0.482329 0.806851 O\n0.797609 0.982329 0.693149 O\n0.702391 0.517671 0.693149 O\n0.702391 0.982329 0.193149 O\n0.797609 0.517671 0.193149 O\n0.202391 0.017671 0.306851 O\n0.297609 0.482329 0.306851 O\n0.212121 0.833057 0.837786 O\n0.287879 0.666943 0.837786 O\n0.712121 0.166943 0.662214 O\n0.787879 0.333057 0.662214 O\n0.787879 0.166943 0.162214 O\n0.712121 0.333057 0.162214 O\n0.287879 0.833057 0.337786 O\n0.212121 0.666943 0.337786 O\n0.133485 0.726509 0.968557 O\n0.366515 0.773491 0.968557 O\n0.633485 0.273491 0.531443 O\n0.866515 0.226509 0.531443 O\n0.866515 0.273491 0.031443 O\n0.633485 0.226509 0.031443 O\n0.366515 0.726509 0.468557 O\n0.133485 0.773491 0.468557 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"P",
"O"
],
"chemical_system": "Cs-Fe-O-P",
"density": 3.5570222565725937,
"density_atomic": 0.06248839609269191,
"volume": 2048.3803074435086,
"volume_molar": 9.637214485497566,
"formula_full": "Cs12 Fe16 P20 O80",
"formula_reduced": "Cs3Fe4(PO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -961.96354841,
"energy_per_atom": -7.515340221953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -870.90754841,
"band_gap": 2.4953,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.563000Z",
"spacegroup": 56
},
{
"id": "mp-557252",
"created_at": "2022-09-04T14:42:00.687827Z",
"structure_string": "K16 V12 S20 O92\n1.0\n16.389893 0.000000 0.000000\n0.000000 8.908795 0.000000\n0.000000 4.737701 14.043349\nK V S O\n16 12 20 92\ndirect\n0.202283 0.285331 0.238300 K\n0.023548 0.623546 0.622791 K\n0.252329 0.754119 0.486550 K\n0.474280 0.864700 0.356000 K\n0.752329 0.245881 0.013450 K\n0.525720 0.135300 0.644000 K\n0.297717 0.285331 0.738300 K\n0.974280 0.135300 0.144000 K\n0.476452 0.623546 0.122791 K\n0.523548 0.376454 0.877209 K\n0.702283 0.714669 0.261700 K\n0.747671 0.245881 0.513450 K\n0.976452 0.376454 0.377209 K\n0.247671 0.754119 0.986550 K\n0.797717 0.714669 0.761700 K\n0.025720 0.864700 0.856000 K\n0.638623 0.597257 0.579829 V\n0.141059 0.076060 0.587990 V\n0.890883 0.262138 0.746359 V\n0.358941 0.076060 0.087990 V\n0.858941 0.923940 0.412010 V\n0.861377 0.597257 0.079829 V\n0.609117 0.262138 0.246359 V\n0.138623 0.402743 0.920171 V\n0.390883 0.737862 0.753641 V\n0.641059 0.923940 0.912010 V\n0.109117 0.737862 0.253641 V\n0.361377 0.402743 0.420171 V\n0.655788 0.962230 0.441030 S\n0.562860 0.441817 0.399073 S\n0.937140 0.441817 0.899073 S\n0.321634 0.717912 0.235493 S\n0.178366 0.717912 0.735493 S\n0.935248 0.057403 0.601314 S\n0.155788 0.037770 0.058970 S\n0.838575 0.564873 0.555724 S\n0.435248 0.942597 0.898686 S\n0.344212 0.037770 0.558970 S\n0.661425 0.564873 0.055724 S\n0.678366 0.282088 0.764507 S\n0.161425 0.435127 0.444276 S\n0.564752 0.057403 0.101314 S\n0.844212 0.962230 0.941030 S\n0.338575 0.435127 0.944276 S\n0.437140 0.558183 0.600927 S\n0.821634 0.282088 0.264507 S\n0.064752 0.942597 0.398686 S\n0.062860 0.558183 0.100927 S\n0.150574 0.261048 0.460892 O\n0.123618 0.859878 0.690895 O\n0.254844 0.999376 0.560419 O\n0.381740 0.836409 0.862233 O\n0.449022 0.399939 0.668904 O\n0.879698 0.037738 0.843000 O\n0.390044 0.495673 0.004189 O\n0.370387 0.626730 0.322291 O\n0.328275 0.313146 0.347625 O\n0.623618 0.140122 0.809105 O\n0.620302 0.037738 0.343000 O\n0.650574 0.738952 0.039108 O\n0.515931 0.648494 0.577375 O\n0.050978 0.399939 0.168904 O\n0.249302 0.468743 0.459733 O\n0.827520 0.829686 0.340916 O\n0.118260 0.836409 0.362233 O\n0.121933 0.652055 0.140473 O\n0.883634 0.015997 0.012972 O\n0.981507 0.868079 0.417976 O\n0.870387 0.373270 0.177709 O\n0.255871 0.771234 0.766197 O\n0.609956 0.504327 0.995811 O\n0.949022 0.600061 0.831096 O\n0.376382 0.859878 0.190895 O\n0.250698 0.468743 0.959733 O\n0.102132 0.935838 0.491783 O\n0.828275 0.686854 0.152375 O\n0.379698 0.962262 0.657000 O\n0.855777 0.788442 0.955907 O\n0.171725 0.313146 0.847625 O\n0.749302 0.531257 0.040267 O\n0.750698 0.531257 0.540267 O\n0.618260 0.163591 0.137767 O\n0.245156 0.999376 0.060419 O\n0.640732 0.490648 0.160075 O\n0.359268 0.509352 0.839925 O\n0.140732 0.509352 0.339925 O\n0.327520 0.170314 0.159084 O\n0.397868 0.935838 0.991783 O\n0.100687 0.555380 0.010049 O\n0.355777 0.211558 0.544093 O\n0.672480 0.829686 0.840916 O\n0.744129 0.228766 0.233803 O\n0.010663 0.716216 0.262476 O\n0.899313 0.444620 0.989951 O\n0.399313 0.555380 0.510049 O\n0.644223 0.788442 0.455907 O\n0.938603 0.897461 0.669362 O\n0.378067 0.652055 0.640473 O\n0.189506 0.625993 0.670641 O\n0.859268 0.490648 0.660075 O\n0.018493 0.131921 0.582024 O\n0.984069 0.648494 0.077375 O\n0.120302 0.962262 0.157000 O\n0.510663 0.283784 0.237524 O\n0.600687 0.444620 0.489951 O\n0.890044 0.504327 0.495811 O\n0.109956 0.495673 0.504189 O\n0.484069 0.351506 0.422625 O\n0.881740 0.163591 0.637767 O\n0.129613 0.626730 0.822291 O\n0.621933 0.347945 0.359527 O\n0.489337 0.716216 0.762476 O\n0.561397 0.897461 0.169362 O\n0.897868 0.064162 0.508217 O\n0.878067 0.347945 0.859527 O\n0.810494 0.374007 0.329359 O\n0.310494 0.625993 0.170641 O\n0.745156 0.000624 0.439581 O\n0.172480 0.170314 0.659084 O\n0.244129 0.771234 0.266197 O\n0.116366 0.984003 0.987028 O\n0.550978 0.600061 0.331096 O\n0.602132 0.064162 0.008217 O\n0.671725 0.686854 0.652375 O\n0.015931 0.351506 0.922625 O\n0.438603 0.102539 0.830638 O\n0.755871 0.228766 0.733803 O\n0.629613 0.373270 0.677709 O\n0.061397 0.102539 0.330638 O\n0.754844 0.000624 0.939581 O\n0.349426 0.261048 0.960892 O\n0.481507 0.131921 0.082024 O\n0.689506 0.374007 0.829359 O\n0.616366 0.015997 0.512972 O\n0.383634 0.984003 0.487028 O\n0.876382 0.140122 0.309105 O\n0.989337 0.283784 0.737524 O\n0.849426 0.738952 0.539108 O\n0.518493 0.868079 0.917976 O\n0.144223 0.211558 0.044093 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"K",
"V",
"S",
"O"
],
"chemical_system": "K-O-S-V",
"density": 2.7129582967962764,
"density_atomic": 0.06827508711325736,
"volume": 2050.5283247425605,
"volume_molar": 8.820407288547635,
"formula_full": "K16 V12 S20 O92",
"formula_reduced": "K4V3S5O23",
"formula_anonymous": "A3B4C5D23",
"energy": -961.95023376,
"energy_per_atom": -6.871073098285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.34623376,
"band_gap": 2.8128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8664342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.056000Z",
"spacegroup": 14
},
{
"id": "mp-1210891",
"created_at": "2022-09-04T14:42:11.224997Z",
"structure_string": "Na12 Ti8 Mn12 Si16 O64 F8\n1.0\n0.000000 9.793867 0.000000\n9.664066 0.000000 -4.721552\n-9.585041 0.000000 -10.104201\nNa Ti Mn Si O F\n12 8 12 16 64 8\ndirect\n0.607733 0.201057 0.989872 Na\n0.392267 0.798943 0.010128 Na\n0.107733 0.298943 0.510128 Na\n0.892267 0.701057 0.489872 Na\n0.380788 0.426493 0.919365 Na\n0.619212 0.573507 0.080635 Na\n0.880788 0.073507 0.580635 Na\n0.119212 0.926493 0.419365 Na\n0.124677 0.923594 0.920841 Na\n0.875323 0.076406 0.079159 Na\n0.624677 0.576406 0.579159 Na\n0.375323 0.423594 0.420841 Na\n0.401682 0.779185 0.752151 Ti\n0.598318 0.220815 0.247849 Ti\n0.901682 0.720815 0.747849 Ti\n0.098318 0.279185 0.252151 Ti\n0.105946 0.283672 0.767704 Ti\n0.894054 0.716328 0.232296 Ti\n0.605946 0.216328 0.732296 Ti\n0.394054 0.783672 0.267704 Ti\n0.386459 0.803391 0.513354 Mn\n0.613541 0.196609 0.486646 Mn\n0.886459 0.696609 0.986646 Mn\n0.113541 0.303391 0.013354 Mn\n0.372329 0.435634 0.679546 Mn\n0.627671 0.564366 0.320454 Mn\n0.872329 0.064366 0.820454 Mn\n0.127671 0.935634 0.179546 Mn\n0.134054 0.935707 0.680090 Mn\n0.865946 0.064293 0.319910 Mn\n0.634054 0.564293 0.819910 Mn\n0.365946 0.435707 0.180090 Mn\n0.341724 0.117612 0.856092 Si\n0.658276 0.882388 0.143908 Si\n0.841724 0.382388 0.643908 Si\n0.158276 0.617612 0.356092 Si\n0.668709 0.878143 0.642830 Si\n0.331291 0.121857 0.357170 Si\n0.168709 0.621857 0.857170 Si\n0.831291 0.378143 0.142830 Si\n0.165510 0.614256 0.585106 Si\n0.834490 0.385744 0.414894 Si\n0.665510 0.885744 0.914894 Si\n0.334490 0.114256 0.085106 Si\n0.336162 0.121155 0.585692 Si\n0.663838 0.878845 0.414308 Si\n0.836162 0.378845 0.914308 Si\n0.163838 0.621155 0.085692 Si\n0.519872 0.381817 0.275888 O\n0.480128 0.618183 0.724112 O\n0.019872 0.118183 0.224112 O\n0.980128 0.881817 0.775888 O\n0.221081 0.474841 0.799177 O\n0.778919 0.525159 0.200823 O\n0.721081 0.025159 0.700823 O\n0.278919 0.974841 0.299177 O\n0.028725 0.122067 0.736889 O\n0.971275 0.877933 0.263111 O\n0.528725 0.377933 0.763111 O\n0.471275 0.622067 0.236889 O\n0.506330 0.844529 0.650867 O\n0.493670 0.155471 0.349133 O\n0.006330 0.655471 0.849133 O\n0.993670 0.344529 0.150867 O\n0.235997 0.241671 0.872435 O\n0.764003 0.758329 0.127565 O\n0.735997 0.258329 0.627565 O\n0.264003 0.741671 0.372435 O\n0.746293 0.019434 0.921513 O\n0.253707 0.980566 0.078487 O\n0.246293 0.480566 0.578487 O\n0.753707 0.519434 0.421513 O\n0.759598 0.762974 0.667598 O\n0.240402 0.237026 0.332402 O\n0.259598 0.737026 0.832402 O\n0.740402 0.262974 0.167598 O\n0.272684 0.978028 0.577799 O\n0.727316 0.021972 0.422201 O\n0.772684 0.521972 0.922201 O\n0.227316 0.478028 0.077799 O\n0.378112 0.112345 0.970343 O\n0.621888 0.887655 0.029657 O\n0.878112 0.387655 0.529657 O\n0.121888 0.612345 0.470343 O\n0.487046 0.153292 0.813215 O\n0.512954 0.846708 0.186785 O\n0.987046 0.346708 0.686785 O\n0.012954 0.653292 0.313215 O\n0.197533 0.651604 0.979386 O\n0.802467 0.348396 0.020614 O\n0.697533 0.848396 0.520614 O\n0.302467 0.151604 0.479386 O\n0.002222 0.367357 0.896698 O\n0.997778 0.632643 0.103302 O\n0.502222 0.132643 0.603302 O\n0.497778 0.867357 0.396698 O\n0.277464 0.976412 0.791142 O\n0.722536 0.023588 0.208858 O\n0.777464 0.523588 0.708858 O\n0.222536 0.476412 0.291142 O\n0.259532 0.746311 0.632155 O\n0.740468 0.253689 0.367845 O\n0.759532 0.753689 0.867845 O\n0.240468 0.246311 0.132155 O\n0.519299 0.866700 0.855107 O\n0.480701 0.133300 0.144893 O\n0.019299 0.633300 0.644893 O\n0.980701 0.366700 0.355107 O\n0.258694 0.241986 0.669061 O\n0.741306 0.758014 0.330939 O\n0.758694 0.258014 0.830939 O\n0.241306 0.741986 0.169061 O\n0.014638 0.121857 0.956673 F\n0.985362 0.878143 0.043327 F\n0.514638 0.378143 0.543327 F\n0.485362 0.621857 0.456673 F\n0.007989 0.890404 0.558248 F\n0.992011 0.109596 0.441752 F\n0.507989 0.609596 0.941752 F\n0.492011 0.390404 0.058248 F\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Na",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-Si-Ti",
"density": 3.492191220393179,
"density_atomic": 0.08573987712942238,
"volume": 1399.5821316475967,
"volume_molar": 7.023733834968898,
"formula_full": "Na12 Ti8 Mn12 Si16 O64 F8",
"formula_reduced": "Na3Ti2Mn3Si4(O8F)2",
"formula_anonymous": "A2B2C3D3E4F16",
"energy": -961.6489022600002,
"energy_per_atom": -8.013740852166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -893.96890226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 14
}
]
}