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=total_magnetization&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12191",
"results": [
{
"id": "mp-581285",
"created_at": "2022-09-04T14:43:57.543429Z",
"structure_string": "Li4 Gd24 B12 O56\n1.0\n8.539413 0.003597 0.000000\n-0.337015 9.021368 0.000000\n0.000000 0.000000 15.800239\nLi Gd B O\n4 24 12 56\ndirect\n0.178286 0.062446 0.394199 Li\n0.678286 0.562446 0.105801 Li\n0.321714 0.437554 0.894199 Li\n0.821714 0.937554 0.605801 Li\n0.448054 0.783329 0.513742 Gd\n0.227537 0.075119 0.643629 Gd\n0.641649 0.194019 0.177674 Gd\n0.799786 0.562748 0.504258 Gd\n0.141649 0.694019 0.322326 Gd\n0.358351 0.805981 0.822326 Gd\n0.700214 0.937252 0.004258 Gd\n0.078707 0.665924 0.665888 Gd\n0.727537 0.575119 0.856371 Gd\n0.858351 0.305981 0.677674 Gd\n0.551946 0.216671 0.486258 Gd\n0.578707 0.165924 0.834112 Gd\n0.272463 0.424881 0.143629 Gd\n0.948054 0.283329 0.986258 Gd\n0.039660 0.055207 0.174210 Gd\n0.200214 0.437252 0.495742 Gd\n0.772463 0.924881 0.356371 Gd\n0.921293 0.334076 0.334112 Gd\n0.421293 0.834076 0.165888 Gd\n0.539660 0.555207 0.325790 Gd\n0.299786 0.062748 0.995742 Gd\n0.960340 0.944793 0.825790 Gd\n0.460340 0.444793 0.674210 Gd\n0.051946 0.716671 0.013742 Gd\n0.070485 0.527432 0.827422 B\n0.929515 0.472568 0.172578 B\n0.319968 0.277314 0.306977 B\n0.063759 0.855443 0.499617 B\n0.429515 0.972568 0.327422 B\n0.819968 0.777314 0.193023 B\n0.436241 0.644557 0.999617 B\n0.936241 0.144557 0.500383 B\n0.180032 0.222686 0.806977 B\n0.570485 0.027432 0.672578 B\n0.680032 0.722686 0.693023 B\n0.563759 0.355443 0.000383 B\n0.029575 0.882356 0.415543 O\n0.192443 0.895760 0.098148 O\n0.323701 0.274320 0.775866 O\n0.161847 0.876518 0.914623 O\n0.542528 0.719991 0.051041 O\n0.009319 0.535953 0.410677 O\n0.467395 0.990374 0.411782 O\n0.345418 0.622191 0.232250 O\n0.437324 0.322578 0.249312 O\n0.042528 0.219991 0.448959 O\n0.532605 0.009626 0.588218 O\n0.838153 0.123482 0.085377 O\n0.676299 0.725680 0.224134 O\n0.654582 0.377809 0.767750 O\n0.970425 0.117644 0.584457 O\n0.207898 0.905264 0.533399 O\n0.649344 0.703143 0.607609 O\n0.844464 0.778641 0.920723 O\n0.344464 0.278641 0.579277 O\n0.655536 0.721359 0.420723 O\n0.062676 0.177422 0.749312 O\n0.154582 0.877809 0.732250 O\n0.937324 0.822578 0.250688 O\n0.792102 0.094736 0.466601 O\n0.292102 0.594736 0.033399 O\n0.350656 0.296857 0.392391 O\n0.957472 0.780009 0.551041 O\n0.215381 0.576450 0.797256 O\n0.951887 0.503253 0.768082 O\n0.807557 0.104240 0.901852 O\n0.707898 0.405264 0.966601 O\n0.548113 0.996747 0.268082 O\n0.155536 0.221359 0.079277 O\n0.048113 0.496747 0.231918 O\n0.661847 0.376518 0.585377 O\n0.990681 0.464047 0.589323 O\n0.457472 0.280009 0.948959 O\n0.715381 0.076450 0.702744 O\n0.470425 0.617644 0.915543 O\n0.490681 0.964047 0.910677 O\n0.529575 0.382356 0.084457 O\n0.032605 0.509626 0.911782 O\n0.509319 0.035953 0.089323 O\n0.692443 0.395760 0.401852 O\n0.338153 0.623482 0.414623 O\n0.845418 0.122191 0.267750 O\n0.284619 0.923550 0.297256 O\n0.850656 0.796857 0.107609 O\n0.823701 0.774320 0.724134 O\n0.307557 0.604240 0.598148 O\n0.451887 0.003253 0.731918 O\n0.784619 0.423550 0.202744 O\n0.149344 0.203143 0.892391 O\n0.176299 0.225680 0.275866 O\n0.967395 0.490374 0.088218 O\n0.562676 0.677422 0.750688 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-Li-O",
"density": 6.585626402372809,
"density_atomic": 0.07886790880754302,
"volume": 1217.2251230124978,
"volume_molar": 7.635730236864142,
"formula_full": "Li4 Gd24 B12 O56",
"formula_reduced": "LiGd6B3O14",
"formula_anonymous": "AB3C6D14",
"energy": -1042.41432963,
"energy_per_atom": -10.8584826003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.94232963,
"band_gap": 2.8936,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 168.0000014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.241000Z",
"spacegroup": 14
},
{
"id": "mp-555758",
"created_at": "2022-09-04T14:47:00.546274Z",
"structure_string": "Eu12 Fe20 O48\n1.0\n-6.358331 6.358331 6.358331\n6.358331 -6.358331 6.358331\n6.358331 6.358331 -6.358331\nEu Fe O\n12 20 48\ndirect\n0.625000 0.875000 0.750000 Eu\n0.750000 0.125000 0.375000 Eu\n0.625000 0.250000 0.875000 Eu\n0.125000 0.250000 0.375000 Eu\n0.250000 0.375000 0.125000 Eu\n0.875000 0.750000 0.625000 Eu\n0.875000 0.625000 0.250000 Eu\n0.125000 0.375000 0.750000 Eu\n0.375000 0.125000 0.250000 Eu\n0.250000 0.875000 0.625000 Eu\n0.750000 0.625000 0.875000 Eu\n0.375000 0.750000 0.125000 Eu\n0.875000 0.250000 0.125000 Fe\n0.750000 0.875000 0.125000 Fe\n0.125000 0.750000 0.875000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.625000 0.750000 Fe\n0.625000 0.750000 0.375000 Fe\n0.625000 0.375000 0.250000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.375000 0.625000 Fe\n0.250000 0.625000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.500000 0.000000 0.500000 Fe\n0.375000 0.250000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.875000 0.125000 0.750000 Fe\n0.500000 0.000000 0.000000 Fe\n0.524956 0.404071 0.821982 O\n0.297026 0.475044 0.379114 O\n0.379114 0.582089 0.904071 O\n0.821982 0.524956 0.404071 O\n0.178018 0.475044 0.595929 O\n0.678018 0.082089 0.702974 O\n0.975044 0.678018 0.095929 O\n0.321982 0.917911 0.297026 O\n0.024956 0.202974 0.120886 O\n0.082089 0.879114 0.404071 O\n0.082089 0.702974 0.678018 O\n0.702974 0.524956 0.620886 O\n0.620886 0.702974 0.524956 O\n0.404071 0.821982 0.524956 O\n0.904071 0.024956 0.321982 O\n0.202974 0.120886 0.024956 O\n0.595929 0.917911 0.120886 O\n0.178018 0.202974 0.582089 O\n0.379114 0.297026 0.475044 O\n0.582089 0.904071 0.379114 O\n0.404071 0.082089 0.879114 O\n0.595929 0.178018 0.475044 O\n0.095929 0.975044 0.678018 O\n0.202974 0.582089 0.178018 O\n0.797026 0.879114 0.975044 O\n0.917911 0.120886 0.595929 O\n0.879114 0.404071 0.082089 O\n0.975044 0.797026 0.879114 O\n0.917911 0.297026 0.321982 O\n0.120886 0.595929 0.917911 O\n0.702974 0.678018 0.082089 O\n0.417911 0.821982 0.797026 O\n0.620886 0.417911 0.095929 O\n0.904071 0.379114 0.582089 O\n0.797026 0.417911 0.821982 O\n0.821982 0.797026 0.417911 O\n0.678018 0.095929 0.975044 O\n0.524956 0.620886 0.702974 O\n0.417911 0.095929 0.620886 O\n0.297026 0.321982 0.917911 O\n0.120886 0.024956 0.202974 O\n0.321982 0.904071 0.024956 O\n0.475044 0.379114 0.297026 O\n0.582089 0.178018 0.202974 O\n0.024956 0.321982 0.904071 O\n0.879114 0.975044 0.797026 O\n0.475044 0.595929 0.178018 O\n0.095929 0.620886 0.417911 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O",
"density": 5.9889525424505194,
"density_atomic": 0.0778037622470621,
"volume": 1028.227911986619,
"volume_molar": 7.740166524180388,
"formula_full": "Eu12 Fe20 O48",
"formula_reduced": "Eu3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -712.09836189,
"energy_per_atom": -8.901229523625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -634.00236189,
"band_gap": 0.0331999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 171.5876732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.129000Z",
"spacegroup": 230
},
{
"id": "mp-1197388",
"created_at": "2022-09-04T14:43:16.943629Z",
"structure_string": "Gd8 Fe56 C4\n1.0\n8.637209 0.000000 0.000000\n0.000000 8.637209 0.000000\n0.000000 0.000000 11.605812\nGd Fe C\n8 56 4\ndirect\n0.238637 0.761363 0.500000 Gd\n0.761363 0.238637 0.500000 Gd\n0.261363 0.261363 0.000000 Gd\n0.738637 0.738637 0.000000 Gd\n0.642323 0.642323 0.500000 Gd\n0.357677 0.357677 0.500000 Gd\n0.857677 0.142323 0.000000 Gd\n0.142323 0.857677 0.000000 Gd\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.108213 Fe\n0.000000 0.000000 0.608213 Fe\n0.500000 0.500000 0.891787 Fe\n0.000000 0.000000 0.391787 Fe\n0.184628 0.815372 0.254944 Fe\n0.815372 0.184628 0.254944 Fe\n0.315372 0.315372 0.754944 Fe\n0.684628 0.684628 0.754944 Fe\n0.815372 0.184628 0.745056 Fe\n0.184628 0.815372 0.745056 Fe\n0.684628 0.684628 0.245056 Fe\n0.315372 0.315372 0.245056 Fe\n0.404769 0.595231 0.293261 Fe\n0.595231 0.404769 0.293261 Fe\n0.095231 0.095231 0.793261 Fe\n0.904769 0.904769 0.793261 Fe\n0.595231 0.404769 0.706739 Fe\n0.404769 0.595231 0.706739 Fe\n0.904769 0.904769 0.206739 Fe\n0.095231 0.095231 0.206739 Fe\n0.145451 0.533281 0.319360 Fe\n0.854549 0.466719 0.319360 Fe\n0.354549 0.033281 0.819360 Fe\n0.645451 0.966719 0.819360 Fe\n0.854549 0.466719 0.680640 Fe\n0.145451 0.533281 0.680640 Fe\n0.645451 0.966719 0.180640 Fe\n0.354549 0.033281 0.180640 Fe\n0.533281 0.145451 0.319360 Fe\n0.466719 0.854549 0.319360 Fe\n0.033281 0.354549 0.819360 Fe\n0.966719 0.645451 0.819360 Fe\n0.466719 0.854549 0.680640 Fe\n0.533281 0.145451 0.680640 Fe\n0.966719 0.645451 0.180640 Fe\n0.033281 0.354549 0.180640 Fe\n0.934103 0.726870 0.376372 Fe\n0.065897 0.273130 0.376372 Fe\n0.565897 0.226870 0.876372 Fe\n0.434103 0.773130 0.876372 Fe\n0.065897 0.273130 0.623628 Fe\n0.934103 0.726870 0.623628 Fe\n0.434103 0.773130 0.123628 Fe\n0.565897 0.226870 0.123628 Fe\n0.726870 0.934103 0.376372 Fe\n0.273130 0.065897 0.376372 Fe\n0.226870 0.565897 0.876372 Fe\n0.773130 0.434103 0.876372 Fe\n0.273130 0.065897 0.623628 Fe\n0.726870 0.934103 0.623628 Fe\n0.773130 0.434103 0.123628 Fe\n0.226870 0.565897 0.123628 Fe\n0.872406 0.872406 0.500000 C\n0.127594 0.127594 0.500000 C\n0.627594 0.372406 0.000000 C\n0.372406 0.627594 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"C"
],
"chemical_system": "C-Fe-Gd",
"density": 8.502761194357651,
"density_atomic": 0.07853920921962962,
"volume": 865.8095832088476,
"volume_molar": 7.667687031530313,
"formula_full": "Gd8 Fe56 C4",
"formula_reduced": "Gd2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -624.48187314,
"energy_per_atom": -9.183556957941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -624.48187314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 171.8199721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.391000Z",
"spacegroup": 136
},
{
"id": "mp-737304",
"created_at": "2022-09-04T14:43:09.278969Z",
"structure_string": "Mn36 Si16 O72\n1.0\n4.895538 0.000000 0.000000\n0.000000 10.521038 0.000000\n0.000000 0.000000 28.206846\nMn Si O\n36 16 72\ndirect\n0.500340 0.874785 0.249322 Mn\n0.499660 0.125215 0.749322 Mn\n0.000340 0.625215 0.749322 Mn\n0.999660 0.374785 0.249322 Mn\n0.495603 0.879836 0.135187 Mn\n0.504397 0.120164 0.635187 Mn\n0.995603 0.620164 0.635187 Mn\n0.004397 0.379836 0.135187 Mn\n0.521864 0.871554 0.365716 Mn\n0.478136 0.128446 0.865716 Mn\n0.021864 0.628446 0.865716 Mn\n0.978136 0.371554 0.365716 Mn\n0.466542 0.592431 0.075757 Mn\n0.533458 0.407569 0.575757 Mn\n0.966542 0.907569 0.575757 Mn\n0.033458 0.092431 0.075757 Mn\n0.543122 0.156486 0.416810 Mn\n0.456878 0.843514 0.916810 Mn\n0.043122 0.343514 0.916810 Mn\n0.956878 0.656486 0.416810 Mn\n0.516107 0.157386 0.192226 Mn\n0.483893 0.842614 0.692226 Mn\n0.016107 0.342614 0.692226 Mn\n0.983893 0.657386 0.192226 Mn\n0.474316 0.590671 0.307484 Mn\n0.525684 0.409329 0.807484 Mn\n0.974316 0.909329 0.807484 Mn\n0.025684 0.090671 0.307484 Mn\n0.477880 0.870343 0.021446 Mn\n0.522120 0.129657 0.521446 Mn\n0.977880 0.629657 0.521446 Mn\n0.022120 0.370343 0.021446 Mn\n0.523732 0.865198 0.479510 Mn\n0.476268 0.134802 0.979510 Mn\n0.023732 0.634802 0.979510 Mn\n0.976268 0.365198 0.479510 Mn\n0.427716 0.473182 0.192771 Si\n0.572284 0.526818 0.692771 Si\n0.927716 0.026818 0.692771 Si\n0.072284 0.973182 0.192771 Si\n0.568759 0.276713 0.304455 Si\n0.431241 0.723287 0.804455 Si\n0.068759 0.223287 0.804455 Si\n0.931241 0.776713 0.304455 Si\n0.393802 0.465328 0.421911 Si\n0.606198 0.534672 0.921911 Si\n0.893802 0.034672 0.921911 Si\n0.106198 0.965328 0.421911 Si\n0.583782 0.281316 0.081252 Si\n0.416218 0.718684 0.581252 Si\n0.083782 0.218684 0.581252 Si\n0.916218 0.781316 0.081252 Si\n0.762330 0.470940 0.192834 O\n0.237670 0.529060 0.692834 O\n0.262330 0.029060 0.692834 O\n0.737670 0.970940 0.192834 O\n0.234300 0.277212 0.306190 O\n0.765700 0.722788 0.806190 O\n0.734300 0.222788 0.806190 O\n0.265700 0.777212 0.306190 O\n0.284883 0.327826 0.192970 O\n0.715117 0.672174 0.692970 O\n0.784883 0.172174 0.692970 O\n0.215117 0.827826 0.192970 O\n0.707340 0.422359 0.305253 O\n0.292660 0.577641 0.805253 O\n0.207340 0.077641 0.805253 O\n0.792660 0.922359 0.305253 O\n0.286795 0.540242 0.145533 O\n0.713205 0.459758 0.645533 O\n0.786795 0.959758 0.645533 O\n0.213205 0.040242 0.145533 O\n0.713160 0.207648 0.351098 O\n0.286840 0.792352 0.851098 O\n0.213160 0.292352 0.851098 O\n0.786840 0.707648 0.351098 O\n0.287055 0.540311 0.240039 O\n0.712945 0.459689 0.740039 O\n0.787055 0.959689 0.740039 O\n0.212945 0.040311 0.240039 O\n0.710055 0.210641 0.257347 O\n0.289945 0.789359 0.757347 O\n0.210055 0.289359 0.757347 O\n0.789945 0.710641 0.257347 O\n0.248951 0.278852 0.081252 O\n0.751049 0.721148 0.581252 O\n0.748951 0.221148 0.581252 O\n0.251049 0.778852 0.081252 O\n0.726037 0.466509 0.419229 O\n0.273963 0.533491 0.919229 O\n0.226037 0.033491 0.919229 O\n0.773963 0.966509 0.419229 O\n0.714994 0.428370 0.079013 O\n0.285006 0.571630 0.579013 O\n0.214994 0.071630 0.579013 O\n0.785006 0.928370 0.079013 O\n0.249887 0.318795 0.423781 O\n0.750113 0.681205 0.923781 O\n0.749887 0.181205 0.923781 O\n0.250113 0.818795 0.423781 O\n0.718449 0.219706 0.129910 O\n0.281551 0.780294 0.629910 O\n0.218449 0.280294 0.629910 O\n0.781551 0.719706 0.129910 O\n0.265265 0.529321 0.372392 O\n0.734735 0.470679 0.872392 O\n0.765265 0.970679 0.872392 O\n0.234735 0.029321 0.372392 O\n0.746937 0.213684 0.035958 O\n0.253063 0.786316 0.535958 O\n0.246937 0.286316 0.535958 O\n0.753063 0.713684 0.035958 O\n0.220295 0.528712 0.466692 O\n0.779705 0.471288 0.966692 O\n0.720295 0.971288 0.966692 O\n0.279705 0.028712 0.466692 O\n0.793946 0.462934 0.525282 O\n0.206054 0.537066 0.025282 O\n0.293946 0.037066 0.025282 O\n0.706054 0.962934 0.525282 O\n0.749979 0.722566 0.474681 O\n0.250021 0.277434 0.974681 O\n0.249979 0.777434 0.974681 O\n0.750021 0.222566 0.474681 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 4.090804363299956,
"density_atomic": 0.0853509073821827,
"volume": 1452.8257965056553,
"volume_molar": 7.055743101867881,
"formula_full": "Mn36 Si16 O72",
"formula_reduced": "Mn9(Si2O9)2",
"formula_anonymous": "A4B9C18",
"energy": -1082.01113638,
"energy_per_atom": -8.725896261129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -972.49913638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 172.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.109000Z",
"spacegroup": 33
},
{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
"structure_string": "Ba4 Mn36 V24 O104\n1.0\n12.951741 0.000000 0.000000\n0.000000 12.951741 0.000000\n0.000000 0.000000 12.951741\nBa Mn V O\n4 36 24 104\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.321206 0.821206 0.678794 Mn\n0.678794 0.321206 0.821206 Mn\n0.178794 0.178794 0.178794 Mn\n0.821206 0.678794 0.321206 Mn\n0.678794 0.178794 0.321206 Mn\n0.321206 0.678794 0.178794 Mn\n0.821206 0.821206 0.821206 Mn\n0.178794 0.321206 0.678794 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.309126 0.000802 0.839602 Mn\n0.690874 0.500802 0.660398 Mn\n0.190874 0.999198 0.339602 Mn\n0.809126 0.499198 0.160398 Mn\n0.839602 0.309126 0.000802 Mn\n0.660398 0.690874 0.500802 Mn\n0.339602 0.190874 0.999198 Mn\n0.160398 0.809126 0.499198 Mn\n0.000802 0.839602 0.309126 Mn\n0.500802 0.660398 0.690874 Mn\n0.999198 0.339602 0.190874 Mn\n0.499198 0.160398 0.809126 Mn\n0.690874 0.999198 0.160398 Mn\n0.309126 0.499198 0.339602 Mn\n0.809126 0.000802 0.660398 Mn\n0.190874 0.500802 0.839602 Mn\n0.160398 0.690874 0.999198 Mn\n0.339602 0.309126 0.499198 Mn\n0.660398 0.809126 0.000802 Mn\n0.839602 0.190874 0.500802 Mn\n0.999198 0.160398 0.690874 Mn\n0.499198 0.339602 0.309126 Mn\n0.000802 0.660398 0.809126 Mn\n0.500802 0.839602 0.190874 Mn\n0.074916 0.906062 0.745200 V\n0.925084 0.406062 0.754800 V\n0.425084 0.093938 0.245200 V\n0.574916 0.593938 0.254800 V\n0.745200 0.074916 0.906062 V\n0.754800 0.925084 0.406062 V\n0.245200 0.425084 0.093938 V\n0.254800 0.574916 0.593938 V\n0.906062 0.745200 0.074916 V\n0.406062 0.754800 0.925084 V\n0.093938 0.245200 0.425084 V\n0.593938 0.254800 0.574916 V\n0.925084 0.093938 0.254800 V\n0.074916 0.593938 0.245200 V\n0.574916 0.906062 0.754800 V\n0.425084 0.406062 0.745200 V\n0.254800 0.925084 0.093938 V\n0.245200 0.074916 0.593938 V\n0.754800 0.574916 0.906062 V\n0.745200 0.425084 0.406062 V\n0.093938 0.254800 0.925084 V\n0.593938 0.245200 0.074916 V\n0.906062 0.754800 0.574916 V\n0.406062 0.745200 0.425084 V\n0.145275 0.978331 0.830215 O\n0.854725 0.478331 0.669785 O\n0.354725 0.021669 0.330215 O\n0.645275 0.521669 0.169785 O\n0.830215 0.145275 0.978331 O\n0.669785 0.854725 0.478331 O\n0.330215 0.354725 0.021669 O\n0.169785 0.645275 0.521669 O\n0.978331 0.830215 0.145275 O\n0.478331 0.669785 0.854725 O\n0.021669 0.330215 0.354725 O\n0.521669 0.169785 0.645275 O\n0.854725 0.021669 0.169785 O\n0.145275 0.521669 0.330215 O\n0.645275 0.978331 0.669785 O\n0.354725 0.478331 0.830215 O\n0.169785 0.854725 0.021669 O\n0.330215 0.145275 0.521669 O\n0.669785 0.645275 0.978331 O\n0.830215 0.354725 0.478331 O\n0.021669 0.169785 0.854725 O\n0.521669 0.330215 0.145275 O\n0.978331 0.669785 0.645275 O\n0.478331 0.830215 0.354725 O\n0.320200 0.992014 0.672953 O\n0.679800 0.492014 0.827047 O\n0.179800 0.007986 0.172953 O\n0.820200 0.507986 0.327047 O\n0.672953 0.320200 0.992014 O\n0.827047 0.679800 0.492014 O\n0.172953 0.179800 0.007986 O\n0.327047 0.820200 0.507986 O\n0.992014 0.672953 0.320200 O\n0.492014 0.827047 0.679800 O\n0.007986 0.172953 0.179800 O\n0.507986 0.327047 0.820200 O\n0.679800 0.007986 0.327047 O\n0.320200 0.507986 0.172953 O\n0.820200 0.992014 0.827047 O\n0.179800 0.492014 0.672953 O\n0.327047 0.679800 0.007986 O\n0.172953 0.320200 0.507986 O\n0.827047 0.820200 0.992014 O\n0.672953 0.179800 0.492014 O\n0.007986 0.327047 0.679800 O\n0.507986 0.172953 0.320200 O\n0.992014 0.827047 0.820200 O\n0.492014 0.672953 0.179800 O\n0.351329 0.148671 0.851329 O\n0.648671 0.648671 0.648671 O\n0.148671 0.851329 0.351329 O\n0.851329 0.351329 0.148671 O\n0.648671 0.851329 0.148671 O\n0.351329 0.351329 0.351329 O\n0.851329 0.148671 0.648671 O\n0.148671 0.648671 0.851329 O\n0.499332 0.993947 0.830966 O\n0.500668 0.493947 0.669034 O\n0.000668 0.006053 0.330966 O\n0.999332 0.506053 0.169034 O\n0.830966 0.499332 0.993947 O\n0.669034 0.500668 0.493947 O\n0.330966 0.000668 0.006053 O\n0.169034 0.999332 0.506053 O\n0.993947 0.830966 0.499332 O\n0.493947 0.669034 0.500668 O\n0.006053 0.330966 0.000668 O\n0.506053 0.169034 0.999332 O\n0.500668 0.006053 0.169034 O\n0.499332 0.506053 0.330966 O\n0.999332 0.993947 0.669034 O\n0.000668 0.493947 0.830966 O\n0.169034 0.500668 0.006053 O\n0.330966 0.499332 0.506053 O\n0.669034 0.999332 0.993947 O\n0.830966 0.000668 0.493947 O\n0.006053 0.169034 0.500668 O\n0.506053 0.330966 0.499332 O\n0.993947 0.669034 0.999332 O\n0.493947 0.830966 0.000668 O\n0.334298 0.835901 0.843598 O\n0.665702 0.335901 0.656402 O\n0.165702 0.164099 0.343598 O\n0.834298 0.664099 0.156402 O\n0.843598 0.334298 0.835901 O\n0.656402 0.665702 0.335901 O\n0.343598 0.165702 0.164099 O\n0.156402 0.834298 0.664099 O\n0.835901 0.843598 0.334298 O\n0.335901 0.656402 0.665702 O\n0.164099 0.343598 0.165702 O\n0.664099 0.156402 0.834298 O\n0.665702 0.164099 0.156402 O\n0.334298 0.664099 0.343598 O\n0.834298 0.835901 0.656402 O\n0.165702 0.335901 0.843598 O\n0.156402 0.665702 0.164099 O\n0.343598 0.334298 0.664099 O\n0.656402 0.834298 0.835901 O\n0.843598 0.165702 0.335901 O\n0.164099 0.156402 0.665702 O\n0.664099 0.343598 0.334298 O\n0.835901 0.656402 0.834298 O\n0.335901 0.843598 0.165702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"V",
"O"
],
"chemical_system": "Ba-Mn-O-V",
"density": 4.137630530036209,
"density_atomic": 0.07732587238735772,
"volume": 2172.623402920274,
"volume_molar": 7.788002351700052,
"formula_full": "Ba4 Mn36 V24 O104",
"formula_reduced": "BaMn9V6O26",
"formula_anonymous": "AB6C9D26",
"energy": -1457.06966174,
"energy_per_atom": -8.673033700833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.77366174,
"band_gap": 0.0062000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 172.0118432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.795000Z",
"spacegroup": 205
},
{
"id": "mp-706492",
"created_at": "2022-09-04T14:43:58.170149Z",
"structure_string": "Mn19 Fe17 O48\n1.0\n3.067049 5.329030 0.000000\n-3.067049 5.329030 0.000000\n0.000000 0.100167 30.076997\nMn Fe O\n19 17 48\ndirect\n0.833994 0.833994 0.227576 Mn\n0.668846 0.668846 0.332806 Mn\n0.499192 0.499192 0.249157 Mn\n0.500882 0.500882 0.436977 Mn\n0.165510 0.165510 0.395828 Mn\n0.833606 0.833606 0.416781 Mn\n0.834490 0.834490 0.604172 Mn\n0.331154 0.331154 0.667194 Mn\n0.499118 0.499118 0.563023 Mn\n0.166006 0.166006 0.772424 Mn\n0.166394 0.166394 0.583219 Mn\n0.666607 0.666607 0.833949 Mn\n0.498849 0.498849 0.938419 Mn\n0.500808 0.500808 0.750843 Mn\n0.501151 0.501151 0.061581 Mn\n0.000000 0.000000 0.000000 Mn\n0.167326 0.167326 0.894288 Mn\n0.832674 0.832674 0.105712 Mn\n0.333393 0.333393 0.166051 Mn\n0.164287 0.164287 0.271844 Fe\n0.665306 0.163688 0.333550 Fe\n0.000000 0.000000 0.500000 Fe\n0.163688 0.665306 0.333550 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.334694 0.836312 0.666450 Fe\n0.836312 0.334694 0.666450 Fe\n0.665757 0.170385 0.833263 Fe\n0.170385 0.665757 0.833263 Fe\n0.833280 0.833280 0.916511 Fe\n0.000000 0.500000 0.000000 Fe\n0.835713 0.835713 0.728156 Fe\n0.500000 0.000000 0.000000 Fe\n0.166720 0.166720 0.083489 Fe\n0.334243 0.829615 0.166737 Fe\n0.829615 0.334243 0.166737 Fe\n0.825854 0.322300 0.294454 O\n0.503065 0.503065 0.366534 O\n0.322300 0.825854 0.294454 O\n0.338649 0.338649 0.294127 O\n0.139155 0.679807 0.462823 O\n0.976916 0.976916 0.375181 O\n0.831843 0.831843 0.297766 O\n0.997190 0.528987 0.372633 O\n0.831415 0.831415 0.534943 O\n0.679807 0.139155 0.462823 O\n0.688725 0.688725 0.458016 O\n0.528987 0.997190 0.372633 O\n0.471013 0.002810 0.627367 O\n0.311275 0.311275 0.541984 O\n0.320193 0.860845 0.537177 O\n0.168585 0.168585 0.465057 O\n0.002810 0.471013 0.627367 O\n0.168157 0.168157 0.702234 O\n0.860845 0.320193 0.537177 O\n0.023084 0.023084 0.624819 O\n0.806999 0.355462 0.798245 O\n0.661351 0.661351 0.705873 O\n0.677700 0.174146 0.705546 O\n0.496935 0.496935 0.633466 O\n0.355462 0.806999 0.798245 O\n0.485728 0.485728 0.870257 O\n0.348159 0.348159 0.795245 O\n0.174146 0.677700 0.705546 O\n0.128568 0.693387 0.961679 O\n0.979796 0.979796 0.872928 O\n0.846882 0.846882 0.792247 O\n0.974117 0.540625 0.871305 O\n0.818870 0.818870 0.036949 O\n0.693387 0.128568 0.961679 O\n0.685328 0.685328 0.959639 O\n0.540625 0.974117 0.871305 O\n0.459375 0.025883 0.128695 O\n0.314672 0.314672 0.040361 O\n0.181130 0.181130 0.963051 O\n0.153118 0.153118 0.207753 O\n0.306613 0.871432 0.038321 O\n0.025883 0.459375 0.128695 O\n0.020204 0.020204 0.127072 O\n0.871432 0.306613 0.038321 O\n0.651841 0.651841 0.204755 O\n0.644538 0.193001 0.201755 O\n0.514272 0.514272 0.129743 O\n0.193001 0.644538 0.201755 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.663448385236092,
"density_atomic": 0.08543698977376366,
"volume": 983.1807068862234,
"volume_molar": 7.048634058791833,
"formula_full": "Mn19 Fe17 O48",
"formula_reduced": "Mn19Fe17O48",
"formula_anonymous": "A17B19C48",
"energy": -709.3202897,
"energy_per_atom": -8.444289163095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.3002897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 173.0000633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.315000Z",
"spacegroup": 12
},
{
"id": "mp-818295",
"created_at": "2022-09-04T14:44:00.506516Z",
"structure_string": "Fe36 Si24 O100\n1.0\n18.945908 0.000000 0.000000\n0.000000 9.540063 0.000000\n0.000000 3.098812 10.351927\nFe Si O\n36 24 100\ndirect\n0.809809 0.134413 0.330188 Fe\n0.309809 0.865587 0.169812 Fe\n0.190191 0.865587 0.669812 Fe\n0.690191 0.134413 0.830188 Fe\n0.799818 0.485229 0.328122 Fe\n0.299818 0.514771 0.171878 Fe\n0.200182 0.514771 0.671878 Fe\n0.700182 0.485229 0.828122 Fe\n0.805789 0.801905 0.334905 Fe\n0.305789 0.198095 0.165095 Fe\n0.194211 0.198095 0.665095 Fe\n0.694211 0.801905 0.834905 Fe\n0.930043 0.272387 0.454335 Fe\n0.430043 0.727613 0.045665 Fe\n0.069957 0.727613 0.545665 Fe\n0.569957 0.272387 0.954335 Fe\n0.929641 0.581753 0.479965 Fe\n0.429641 0.418247 0.020035 Fe\n0.070359 0.418247 0.520035 Fe\n0.570359 0.581753 0.979965 Fe\n0.925369 0.929571 0.452147 Fe\n0.425369 0.070429 0.047853 Fe\n0.074631 0.070429 0.547853 Fe\n0.574631 0.929571 0.952147 Fe\n0.679711 0.022725 0.183945 Fe\n0.179711 0.977275 0.316055 Fe\n0.320289 0.977275 0.816055 Fe\n0.820289 0.022725 0.683945 Fe\n0.678877 0.370812 0.180897 Fe\n0.178877 0.629188 0.319103 Fe\n0.321123 0.629188 0.819103 Fe\n0.821123 0.370812 0.680897 Fe\n0.681242 0.669375 0.195572 Fe\n0.181242 0.330625 0.304428 Fe\n0.318758 0.330625 0.804428 Fe\n0.818758 0.669375 0.695572 Fe\n0.035501 0.158540 0.244850 Si\n0.535501 0.841460 0.255150 Si\n0.964499 0.841460 0.755150 Si\n0.464499 0.158540 0.744850 Si\n0.035736 0.846090 0.243953 Si\n0.535736 0.153910 0.256047 Si\n0.964264 0.153910 0.756047 Si\n0.464264 0.846090 0.743953 Si\n0.918752 0.377836 0.134558 Si\n0.418752 0.622164 0.365442 Si\n0.081248 0.622164 0.865442 Si\n0.581248 0.377836 0.634558 Si\n0.919546 0.697130 0.138111 Si\n0.419546 0.302870 0.361889 Si\n0.080454 0.302870 0.861889 Si\n0.580454 0.697130 0.638111 Si\n0.807340 0.232004 0.019044 Si\n0.307340 0.767996 0.480956 Si\n0.192660 0.767996 0.980956 Si\n0.692660 0.232004 0.519044 Si\n0.808476 0.922789 0.018369 Si\n0.308476 0.077211 0.481631 Si\n0.191524 0.077211 0.981631 Si\n0.691524 0.922789 0.518369 Si\n0.619841 0.187129 0.236228 O\n0.119841 0.812871 0.263772 O\n0.380159 0.812871 0.763772 O\n0.880159 0.187129 0.736228 O\n0.618243 0.508780 0.220945 O\n0.118243 0.491220 0.279055 O\n0.381757 0.491220 0.779055 O\n0.881757 0.508780 0.720945 O\n0.619533 0.824841 0.234801 O\n0.119533 0.175159 0.265199 O\n0.380467 0.175159 0.765199 O\n0.880467 0.824841 0.734801 O\n0.741300 0.287032 0.386586 O\n0.241300 0.712968 0.113414 O\n0.258700 0.712968 0.613414 O\n0.758700 0.287032 0.886586 O\n0.741612 0.637352 0.360628 O\n0.241612 0.362648 0.139372 O\n0.258388 0.362648 0.639372 O\n0.758388 0.637352 0.860628 O\n0.736366 0.954420 0.381184 O\n0.236366 0.045580 0.118816 O\n0.263634 0.045580 0.618816 O\n0.763634 0.954420 0.881184 O\n0.633567 0.089062 0.997232 O\n0.133567 0.910938 0.502768 O\n0.366433 0.910938 0.002768 O\n0.866433 0.089062 0.497232 O\n0.641333 0.415495 0.995318 O\n0.141333 0.584505 0.504682 O\n0.358667 0.584505 0.004682 O\n0.858667 0.415495 0.495318 O\n0.635826 0.746377 0.000415 O\n0.135826 0.253623 0.499585 O\n0.364174 0.253623 0.999585 O\n0.864174 0.746377 0.500415 O\n0.758385 0.204597 0.152382 O\n0.258385 0.795403 0.347618 O\n0.241615 0.795403 0.847618 O\n0.741615 0.204597 0.652382 O\n0.753852 0.522302 0.163041 O\n0.253852 0.477698 0.336959 O\n0.246148 0.477698 0.836959 O\n0.746148 0.522302 0.663041 O\n0.756290 0.866791 0.144540 O\n0.256290 0.133209 0.355460 O\n0.243710 0.133209 0.855460 O\n0.743710 0.866791 0.644540 O\n0.875856 0.320493 0.275401 O\n0.375856 0.679507 0.224599 O\n0.124144 0.679507 0.724599 O\n0.624144 0.320493 0.775401 O\n0.877668 0.658297 0.279260 O\n0.377668 0.341703 0.220740 O\n0.122332 0.341703 0.720740 O\n0.622332 0.658297 0.779260 O\n0.868265 0.983332 0.294200 O\n0.368265 0.016668 0.205800 O\n0.131735 0.016668 0.705800 O\n0.631735 0.983332 0.794200 O\n0.999237 0.118528 0.393006 O\n0.499237 0.881472 0.106994 O\n0.000763 0.881472 0.606994 O\n0.500763 0.118528 0.893006 O\n0.988598 0.445751 0.404733 O\n0.488598 0.554249 0.095267 O\n0.011402 0.554249 0.595267 O\n0.511402 0.445751 0.904733 O\n0.998844 0.793405 0.390775 O\n0.498844 0.206595 0.109225 O\n0.001156 0.206595 0.609225 O\n0.501156 0.793405 0.890775 O\n0.843062 0.077966 0.017338 O\n0.343062 0.922034 0.482662 O\n0.156938 0.922034 0.982662 O\n0.656938 0.077966 0.517338 O\n0.870813 0.343903 0.022574 O\n0.370813 0.656097 0.477426 O\n0.129187 0.656097 0.977426 O\n0.629187 0.343903 0.522574 O\n0.871594 0.806870 0.026562 O\n0.371594 0.193130 0.473438 O\n0.128406 0.193130 0.973438 O\n0.628406 0.806870 0.526562 O\n0.931746 0.551344 0.095434 O\n0.431746 0.448656 0.404566 O\n0.068254 0.448656 0.904566 O\n0.568254 0.551344 0.595434 O\n0.996050 0.768821 0.148624 O\n0.496050 0.231179 0.351376 O\n0.003950 0.231179 0.851376 O\n0.503950 0.768821 0.648624 O\n0.995242 0.297263 0.150998 O\n0.495242 0.702737 0.349002 O\n0.004758 0.702737 0.849002 O\n0.504758 0.297263 0.650998 O\n0.022055 0.021051 0.187292 O\n0.522055 0.978949 0.312708 O\n0.977945 0.978949 0.812708 O\n0.477945 0.021051 0.687292 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.8023532090643704,
"density_atomic": 0.08551299455658891,
"volume": 1871.060659606754,
"volume_molar": 7.042369164156448,
"formula_full": "Fe36 Si24 O100",
"formula_reduced": "Fe9Si6O25",
"formula_anonymous": "A6B9C25",
"energy": -1298.7286172299996,
"energy_per_atom": -8.117053857687498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.81261723,
"band_gap": 1.2425000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 176.0003189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.672000Z",
"spacegroup": 14
},
{
"id": "mp-566548",
"created_at": "2022-09-04T14:44:51.421366Z",
"structure_string": "Ba2 Fe36 O54\n1.0\n3.011244 -5.215628 0.000000\n3.011244 5.215628 0.000000\n0.000000 0.000000 33.123667\nBa Fe O\n2 36 54\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.596667 Fe\n0.333553 0.166777 0.149887 Fe\n0.000000 0.000000 0.944420 Fe\n0.833223 0.166777 0.149887 Fe\n0.333333 0.666667 0.750000 Fe\n0.000000 0.000000 0.555580 Fe\n0.166777 0.333553 0.649887 Fe\n0.666667 0.333333 0.903333 Fe\n0.333333 0.666667 0.207870 Fe\n0.833223 0.166777 0.350113 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.333333 0.666667 0.096667 Fe\n0.500000 0.500000 0.000000 Fe\n0.166777 0.833223 0.850113 Fe\n0.333333 0.666667 0.403333 Fe\n0.666667 0.333333 0.792130 Fe\n0.000000 0.000000 0.444420 Fe\n0.333553 0.166777 0.350113 Fe\n0.666667 0.333333 0.426626 Fe\n0.500000 0.000000 0.000000 Fe\n0.333333 0.666667 0.573374 Fe\n0.666667 0.333333 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n0.833223 0.666447 0.350113 Fe\n0.333333 0.666667 0.926626 Fe\n0.666447 0.833223 0.850113 Fe\n0.833223 0.666447 0.149887 Fe\n0.000000 0.000000 0.055580 Fe\n0.666667 0.333333 0.707870 Fe\n0.000000 0.500000 0.000000 Fe\n0.166777 0.833223 0.649887 Fe\n0.666447 0.833223 0.649887 Fe\n0.166777 0.333553 0.850113 Fe\n0.666667 0.333333 0.073374 Fe\n0.333333 0.666667 0.292130 Fe\n0.325979 0.162989 0.821363 O\n0.488698 0.977396 0.610506 O\n0.000000 0.000000 0.112469 O\n0.174913 0.825087 0.534403 O\n0.650174 0.825087 0.534403 O\n0.674021 0.837011 0.178637 O\n0.488698 0.977396 0.889494 O\n0.977396 0.488698 0.389494 O\n0.483905 0.967811 0.250000 O\n0.837011 0.162989 0.678637 O\n0.674021 0.837011 0.321363 O\n0.511302 0.488698 0.110506 O\n0.488698 0.511302 0.610506 O\n0.511302 0.488698 0.389494 O\n0.000000 0.000000 0.387531 O\n0.666667 0.333333 0.319255 O\n0.666667 0.333333 0.180745 O\n0.511302 0.022604 0.389494 O\n0.650174 0.825087 0.965597 O\n0.825087 0.650174 0.465597 O\n0.174913 0.825087 0.965597 O\n0.967811 0.483905 0.750000 O\n0.162989 0.837011 0.321363 O\n0.325979 0.162989 0.678637 O\n0.511302 0.022604 0.110506 O\n0.349826 0.174913 0.465597 O\n0.000000 0.000000 0.612469 O\n0.162989 0.837011 0.178637 O\n0.032189 0.516095 0.250000 O\n0.483905 0.516095 0.250000 O\n0.825087 0.650174 0.034403 O\n0.666667 0.333333 0.966034 O\n0.162989 0.325979 0.178637 O\n0.488698 0.511302 0.889494 O\n0.825087 0.174913 0.465597 O\n0.837011 0.674021 0.821363 O\n0.333333 0.666667 0.819255 O\n0.162989 0.325979 0.321363 O\n0.174913 0.349826 0.534403 O\n0.516095 0.032189 0.750000 O\n0.174913 0.349826 0.965597 O\n0.333333 0.666667 0.680745 O\n0.837011 0.674021 0.678637 O\n0.000000 0.000000 0.887531 O\n0.825087 0.174913 0.034403 O\n0.333333 0.666667 0.033966 O\n0.022604 0.511302 0.610506 O\n0.666667 0.333333 0.533966 O\n0.516095 0.483905 0.750000 O\n0.349826 0.174913 0.034403 O\n0.333333 0.666667 0.466034 O\n0.022604 0.511302 0.889494 O\n0.977396 0.488698 0.110506 O\n0.837011 0.162989 0.821363 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.02581541336952,
"density_atomic": 0.08842332992509315,
"volume": 1040.4493935925823,
"volume_molar": 6.8105790237730135,
"formula_full": "Ba2 Fe36 O54",
"formula_reduced": "Ba(Fe2O3)9",
"formula_anonymous": "AB18C27",
"energy": -729.78110924,
"energy_per_atom": -7.932403361304347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -611.46710924,
"band_gap": 0.0495999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 176.0921336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.988000Z",
"spacegroup": 194
},
{
"id": "mp-1100888",
"created_at": "2022-09-04T14:47:01.159628Z",
"structure_string": "Zn6 Fe48 O72\n1.0\n5.263525 0.003187 3.041440\n1.755918 4.968373 3.044240\n0.073885 0.082846 54.614735\nZn Fe O\n6 48 72\ndirect\n0.997083 0.999602 0.000544 Zn\n0.246362 0.246293 0.029017 Zn\n0.005506 0.007135 0.109197 Zn\n0.002130 0.997004 0.222101 Zn\n0.999150 0.004309 0.776822 Zn\n0.000675 0.001631 0.888554 Zn\n0.129709 0.626641 0.068743 Fe\n0.624735 0.620865 0.014208 Fe\n0.252650 0.249277 0.138263 Fe\n0.625948 0.126445 0.069257 Fe\n0.124347 0.626414 0.180038 Fe\n0.627229 0.626098 0.068620 Fe\n0.626489 0.629024 0.124229 Fe\n0.248186 0.252472 0.250211 Fe\n0.627786 0.124812 0.179886 Fe\n0.998371 0.996273 0.333624 Fe\n0.118957 0.626839 0.292136 Fe\n0.627686 0.625775 0.180138 Fe\n0.628050 0.624380 0.235588 Fe\n0.249585 0.248073 0.361871 Fe\n0.995791 0.000864 0.444175 Fe\n0.622816 0.124921 0.292014 Fe\n0.125492 0.624988 0.402508 Fe\n0.624915 0.626595 0.292281 Fe\n0.622861 0.628066 0.347188 Fe\n0.254379 0.250459 0.472342 Fe\n0.623942 0.125924 0.402823 Fe\n0.125849 0.625467 0.513682 Fe\n0.623310 0.624532 0.403173 Fe\n0.625739 0.621638 0.458717 Fe\n0.625932 0.125421 0.513684 Fe\n0.250056 0.250007 0.583204 Fe\n0.999057 0.003225 0.666770 Fe\n0.123844 0.624134 0.625381 Fe\n0.626801 0.625787 0.512786 Fe\n0.628817 0.628248 0.568548 Fe\n0.000892 0.000888 0.555492 Fe\n0.624064 0.121804 0.625533 Fe\n0.250413 0.244441 0.695280 Fe\n0.624794 0.625349 0.625055 Fe\n0.124524 0.624782 0.735908 Fe\n0.618152 0.624675 0.681139 Fe\n0.254483 0.253847 0.804742 Fe\n0.623670 0.124628 0.736478 Fe\n0.124854 0.627316 0.846970 Fe\n0.624639 0.621734 0.736545 Fe\n0.630868 0.624287 0.791182 Fe\n0.247520 0.247091 0.917563 Fe\n0.626494 0.124260 0.847032 Fe\n0.625766 0.627486 0.846970 Fe\n0.117289 0.623950 0.959324 Fe\n0.627111 0.626637 0.902154 Fe\n0.623689 0.118153 0.959209 Fe\n0.623816 0.624485 0.959376 Fe\n0.380369 0.376775 0.044140 O\n0.376682 0.847054 0.044519 O\n0.387390 0.386411 0.093333 O\n0.847443 0.373904 0.044600 O\n0.385036 0.385643 0.154732 O\n0.406909 0.864287 0.096474 O\n0.864575 0.866036 0.045145 O\n0.382949 0.836304 0.155269 O\n0.862148 0.408886 0.096645 O\n0.380579 0.379387 0.206721 O\n0.835831 0.384805 0.154954 O\n0.861515 0.863297 0.096635 O\n0.375325 0.394687 0.263648 O\n0.408281 0.864425 0.207119 O\n0.865156 0.864698 0.155982 O\n0.864150 0.404806 0.207468 O\n0.383456 0.851382 0.264625 O\n0.377021 0.391052 0.317166 O\n0.857673 0.395835 0.263591 O\n0.863538 0.864542 0.207071 O\n0.388335 0.371184 0.375557 O\n0.384923 0.861942 0.318652 O\n0.876693 0.390374 0.317474 O\n0.868628 0.854926 0.267489 O\n0.388392 0.864273 0.375429 O\n0.395500 0.375853 0.427990 O\n0.856606 0.377725 0.376340 O\n0.884121 0.862496 0.318336 O\n0.379769 0.382161 0.486173 O\n0.392116 0.878576 0.428066 O\n0.867030 0.387774 0.428754 O\n0.855017 0.876338 0.376930 O\n0.384243 0.864186 0.487703 O\n0.383767 0.381649 0.540653 O\n0.867089 0.384122 0.487519 O\n0.864642 0.880308 0.428827 O\n0.382526 0.383598 0.598353 O\n0.392236 0.853078 0.542128 O\n0.865576 0.866976 0.487456 O\n0.853144 0.392155 0.542145 O\n0.376042 0.855413 0.597168 O\n0.375236 0.375085 0.650664 O\n0.855979 0.374407 0.597146 O\n0.863132 0.861635 0.543350 O\n0.388146 0.362540 0.709332 O\n0.386017 0.886583 0.651144 O\n0.875203 0.875033 0.599430 O\n0.392403 0.861523 0.709013 O\n0.882087 0.391495 0.651331 O\n0.394234 0.383983 0.759403 O\n0.859584 0.373717 0.710350 O\n0.878791 0.877016 0.650282 O\n0.381892 0.384338 0.822102 O\n0.405369 0.862996 0.763046 O\n0.862846 0.871620 0.710190 O\n0.845759 0.402953 0.764112 O\n0.384679 0.835843 0.821619 O\n0.378985 0.378661 0.873844 O\n0.838312 0.383874 0.821759 O\n0.849284 0.872604 0.763710 O\n0.386037 0.386070 0.930474 O\n0.407095 0.864109 0.873859 O\n0.864901 0.864501 0.822962 O\n0.863569 0.407542 0.873896 O\n0.385343 0.853560 0.930479 O\n0.387036 0.387163 0.982002 O\n0.853557 0.385211 0.930510 O\n0.863899 0.864165 0.873913 O\n0.401482 0.876400 0.982942 O\n0.865428 0.866343 0.933697 O\n0.876947 0.401897 0.982644 O\n0.871070 0.872364 0.983537 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.920100724535945,
"density_atomic": 0.08836325993006555,
"volume": 1425.9320004685405,
"volume_molar": 6.815208905563441,
"formula_full": "Zn6 Fe48 O72",
"formula_reduced": "Zn(Fe2O3)4",
"formula_anonymous": "AB8C12",
"energy": -975.38840045,
"energy_per_atom": -7.741177781349206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -817.63640045,
"band_gap": 0.4520999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 176.5610171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.589000Z",
"spacegroup": 1
},
{
"id": "mp-1178317",
"created_at": "2022-09-04T14:42:25.857351Z",
"structure_string": "Fe39 Si3 O56\n1.0\n12.839591 -4.290082 0.000000\n0.000000 0.000000 8.516893\n-4.268272 -8.545396 4.258447\nFe Si O\n39 3 56\ndirect\n0.036336 0.688142 0.859820 Fe\n0.036531 0.692915 0.360121 Fe\n0.106521 0.833676 0.568752 Fe\n0.178711 0.988705 0.786031 Fe\n0.144825 0.286043 0.426214 Fe\n0.287480 0.575083 0.858558 Fe\n0.998032 0.997971 0.002358 Fe\n0.394459 0.910680 0.932698 Fe\n0.318443 0.271680 0.713902 Fe\n0.250610 0.626028 0.499472 Fe\n0.179216 0.980018 0.284703 Fe\n0.106326 0.338751 0.068450 Fe\n0.215099 0.677018 0.143857 Fe\n0.354720 0.967887 0.570166 Fe\n0.394598 0.415165 0.429388 Fe\n0.462781 0.554264 0.638836 Fe\n0.537470 0.696097 0.850147 Fe\n0.322873 0.265884 0.214180 Fe\n0.249057 0.125482 0.001883 Fe\n0.571429 0.139037 0.714286 Fe\n0.605387 0.831957 0.578424 Fe\n0.467906 0.551102 0.145740 Fe\n0.535295 0.194431 0.352076 Fe\n0.680076 0.478815 0.789735 Fe\n0.788137 0.823766 0.858406 Fe\n0.499377 0.250060 0.997080 Fe\n0.643480 0.532853 0.431492 Fe\n0.892247 0.411215 0.929099 Fe\n0.674951 0.982556 0.282831 Fe\n0.824414 0.271296 0.714669 Fe\n0.607562 0.832222 0.076495 Fe\n0.748398 0.129093 0.495873 Fe\n0.855377 0.719356 0.570013 Fe\n0.819984 0.765778 0.214392 Fe\n0.893801 0.413080 0.426688 Fe\n0.748259 0.130268 0.999184 Fe\n0.964146 0.060449 0.642540 Fe\n0.927758 0.106589 0.284714 Fe\n0.963641 0.550435 0.143869 Fe\n0.071429 0.392992 0.714286 Si\n0.428925 0.859646 0.284239 Si\n0.713932 0.429599 0.144333 Si\n0.040652 0.447879 0.841575 O\n0.037839 0.943367 0.846271 O\n0.031761 0.443284 0.356447 O\n0.105018 0.075352 0.582300 O\n0.170629 0.744815 0.780351 O\n0.038170 0.938985 0.369756 O\n0.251638 0.882682 0.986620 O\n0.166601 0.243293 0.776202 O\n0.102205 0.575168 0.586997 O\n0.176158 0.728637 0.291315 O\n0.241290 0.870375 0.504208 O\n0.104687 0.594456 0.058816 O\n0.387328 0.152469 0.923733 O\n0.316251 0.013026 0.726975 O\n0.186845 0.229523 0.280873 O\n0.111096 0.085446 0.072124 O\n0.399593 0.671294 0.934614 O\n0.323319 0.522355 0.710400 O\n0.258219 0.378112 0.499783 O\n0.461251 0.307058 0.632455 O\n0.332893 0.008036 0.224012 O\n0.252772 0.369426 0.009943 O\n0.530254 0.933084 0.865802 O\n0.396421 0.676380 0.409471 O\n0.537496 0.456284 0.853887 O\n0.325584 0.504064 0.222464 O\n0.390833 0.175522 0.420466 O\n0.467165 0.806684 0.643042 O\n0.458508 0.300492 0.145576 O\n0.675692 0.735441 0.785530 O\n0.605361 0.595884 0.574684 O\n0.530080 0.442859 0.357838 O\n0.746436 0.371565 0.019100 O\n0.681606 0.225227 0.796117 O\n0.612603 0.084602 0.562769 O\n0.457478 0.816229 0.149118 O\n0.526381 0.937718 0.350857 O\n0.819538 0.518469 0.718172 O\n0.616476 0.574288 0.077715 O\n0.743265 0.891622 0.493957 O\n0.884638 0.163609 0.928789 O\n0.685379 0.251061 0.279453 O\n0.826606 0.025715 0.701597 O\n0.755529 0.361916 0.504838 O\n0.612777 0.086411 0.070734 O\n0.684349 0.731782 0.282995 O\n0.901567 0.660298 0.924363 O\n0.976256 0.305209 0.652369 O\n0.817273 0.012242 0.206108 O\n0.891219 0.155016 0.441951 O\n0.752024 0.881702 0.008106 O\n0.890085 0.665083 0.418629 O\n0.972228 0.810880 0.648221 O\n0.809964 0.517762 0.204560 O\n0.956012 0.796110 0.147698 O\n0.966699 0.305666 0.137257 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.809396976261018,
"density_atomic": 0.08987336736266743,
"volume": 1090.4231462090324,
"volume_molar": 6.700695586155973,
"formula_full": "Fe39 Si3 O56",
"formula_reduced": "Fe39Si3O56",
"formula_anonymous": "A3B39C56",
"energy": -792.6056552900001,
"energy_per_atom": -8.087812809081633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -666.14965529,
"band_gap": 0.7038000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 178.0004788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.951000Z",
"spacegroup": 5
},
{
"id": "mp-1194843",
"created_at": "2022-09-04T14:46:26.717684Z",
"structure_string": "Ba4 Mn36 V24 H8 O104\n1.0\n13.026192 -0.000000 -0.000000\n0.000000 13.026192 0.000000\n0.000000 -0.000000 13.026192\nBa Mn V H O\n4 36 24 8 104\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.175314 0.824686 0.324686 Mn\n0.824686 0.324686 0.175314 Mn\n0.324686 0.175314 0.824686 Mn\n0.675314 0.675314 0.675314 Mn\n0.824686 0.175314 0.675314 Mn\n0.175314 0.675314 0.824686 Mn\n0.675314 0.824686 0.175314 Mn\n0.324686 0.324686 0.324686 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.194519 0.994108 0.159704 Mn\n0.805481 0.494108 0.340296 Mn\n0.305481 0.005892 0.659704 Mn\n0.694519 0.505892 0.840296 Mn\n0.159704 0.194519 0.994108 Mn\n0.340296 0.805481 0.494108 Mn\n0.659704 0.305481 0.005892 Mn\n0.840296 0.694519 0.505892 Mn\n0.994108 0.159704 0.194519 Mn\n0.494108 0.340296 0.805481 Mn\n0.005892 0.659704 0.305481 Mn\n0.505892 0.840296 0.694519 Mn\n0.805481 0.005892 0.840296 Mn\n0.194519 0.505892 0.659704 Mn\n0.694519 0.994108 0.340296 Mn\n0.305481 0.494108 0.159704 Mn\n0.840296 0.805481 0.005892 Mn\n0.659704 0.194519 0.505892 Mn\n0.340296 0.694519 0.994108 Mn\n0.159704 0.305481 0.494108 Mn\n0.005892 0.840296 0.805481 Mn\n0.505892 0.659704 0.194519 Mn\n0.994108 0.340296 0.694519 Mn\n0.494108 0.159704 0.305481 Mn\n0.427340 0.907559 0.254556 V\n0.572660 0.407559 0.245444 V\n0.072660 0.092441 0.754556 V\n0.927340 0.592441 0.745444 V\n0.254556 0.427340 0.907559 V\n0.245444 0.572660 0.407559 V\n0.754556 0.072660 0.092441 V\n0.745444 0.927340 0.592441 V\n0.907559 0.254556 0.427340 V\n0.407559 0.245444 0.572660 V\n0.092441 0.754556 0.072660 V\n0.592441 0.745444 0.927340 V\n0.572660 0.092441 0.745444 V\n0.427340 0.592441 0.754556 V\n0.927340 0.907559 0.245444 V\n0.072660 0.407559 0.254556 V\n0.745444 0.572660 0.092441 V\n0.754556 0.427340 0.592441 V\n0.245444 0.927340 0.907559 V\n0.254556 0.072660 0.407559 V\n0.092441 0.745444 0.572660 V\n0.592441 0.754556 0.427340 V\n0.907559 0.245444 0.927340 V\n0.407559 0.254556 0.072660 V\n0.197639 0.197639 0.197639 H\n0.802361 0.697639 0.302361 H\n0.302361 0.802361 0.697639 H\n0.697639 0.302361 0.802361 H\n0.802361 0.802361 0.802361 H\n0.197639 0.302361 0.697639 H\n0.697639 0.197639 0.302361 H\n0.302361 0.697639 0.197639 H\n0.356977 0.979466 0.169924 O\n0.643023 0.479466 0.330076 O\n0.143023 0.020534 0.669924 O\n0.856977 0.520534 0.830076 O\n0.169924 0.356977 0.979466 O\n0.330076 0.643023 0.479466 O\n0.669924 0.143023 0.020534 O\n0.830076 0.856977 0.520534 O\n0.979466 0.169924 0.356977 O\n0.479466 0.330076 0.643023 O\n0.020534 0.669924 0.143023 O\n0.520534 0.830076 0.856977 O\n0.643023 0.020534 0.830076 O\n0.356977 0.520534 0.669924 O\n0.856977 0.979466 0.330076 O\n0.143023 0.479466 0.169924 O\n0.830076 0.643023 0.020534 O\n0.669924 0.356977 0.520534 O\n0.330076 0.856977 0.979466 O\n0.169924 0.143023 0.479466 O\n0.020534 0.830076 0.643023 O\n0.520534 0.669924 0.356977 O\n0.979466 0.330076 0.856977 O\n0.479466 0.169924 0.143023 O\n0.179752 0.990816 0.329729 O\n0.820248 0.490816 0.170271 O\n0.320248 0.009184 0.829729 O\n0.679752 0.509184 0.670271 O\n0.329729 0.179752 0.990816 O\n0.170271 0.820248 0.490816 O\n0.829729 0.320248 0.009184 O\n0.670271 0.679752 0.509184 O\n0.990816 0.329729 0.179752 O\n0.490816 0.170271 0.820248 O\n0.009184 0.829729 0.320248 O\n0.509184 0.670271 0.679752 O\n0.820248 0.009184 0.670271 O\n0.179752 0.509184 0.829729 O\n0.679752 0.990816 0.170271 O\n0.320248 0.490816 0.329729 O\n0.670271 0.820248 0.009184 O\n0.829729 0.179752 0.509184 O\n0.170271 0.679752 0.990816 O\n0.329729 0.320248 0.490816 O\n0.009184 0.670271 0.820248 O\n0.509184 0.829729 0.179752 O\n0.990816 0.170271 0.679752 O\n0.490816 0.329729 0.320248 O\n0.168345 0.002631 0.993854 O\n0.831655 0.502631 0.506146 O\n0.331655 0.997369 0.493854 O\n0.668345 0.497369 0.006146 O\n0.993854 0.168345 0.002631 O\n0.506146 0.831655 0.502631 O\n0.493854 0.331655 0.997369 O\n0.006146 0.668345 0.497369 O\n0.002631 0.993854 0.168345 O\n0.502631 0.506146 0.831655 O\n0.997369 0.493854 0.331655 O\n0.497369 0.006146 0.668345 O\n0.831655 0.997369 0.006146 O\n0.168345 0.497369 0.493854 O\n0.668345 0.002631 0.506146 O\n0.331655 0.502631 0.993854 O\n0.006146 0.831655 0.997369 O\n0.493854 0.168345 0.497369 O\n0.506146 0.668345 0.002631 O\n0.993854 0.331655 0.502631 O\n0.997369 0.006146 0.831655 O\n0.497369 0.493854 0.168345 O\n0.002631 0.506146 0.668345 O\n0.502631 0.993854 0.331655 O\n0.166733 0.828529 0.157343 O\n0.833267 0.328529 0.342657 O\n0.333267 0.171471 0.657343 O\n0.666733 0.671471 0.842657 O\n0.157343 0.166733 0.828529 O\n0.342657 0.833267 0.328529 O\n0.657343 0.333267 0.171471 O\n0.842657 0.666733 0.671471 O\n0.828529 0.157343 0.166733 O\n0.328529 0.342657 0.833267 O\n0.171471 0.657343 0.333267 O\n0.671471 0.842657 0.666733 O\n0.833267 0.171471 0.842657 O\n0.166733 0.671471 0.657343 O\n0.666733 0.828529 0.342657 O\n0.333267 0.328529 0.157343 O\n0.842657 0.833267 0.171471 O\n0.657343 0.166733 0.671471 O\n0.342657 0.666733 0.828529 O\n0.157343 0.333267 0.328529 O\n0.171471 0.842657 0.833267 O\n0.671471 0.657343 0.166733 O\n0.828529 0.342657 0.666733 O\n0.328529 0.157343 0.333267 O\n0.154337 0.154337 0.154337 O\n0.845663 0.654337 0.345663 O\n0.345663 0.845663 0.654337 O\n0.654337 0.345663 0.845663 O\n0.845663 0.845663 0.845663 O\n0.154337 0.345663 0.654337 O\n0.654337 0.154337 0.345663 O\n0.345663 0.654337 0.154337 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Ba",
"Mn",
"V",
"H",
"O"
],
"chemical_system": "Ba-H-Mn-O-V",
"density": 4.073147444968379,
"density_atomic": 0.07962697956798999,
"volume": 2210.3061167819546,
"volume_molar": 7.562940089744278,
"formula_full": "Ba4 Mn36 V24 H8 O104",
"formula_reduced": "BaMn9V6(HO13)2",
"formula_anonymous": "AB2C6D9E26",
"energy": -1499.86861754,
"energy_per_atom": -8.521980781477273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.57261754,
"band_gap": 2.1118,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 179.9999613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.995000Z",
"spacegroup": 205
},
{
"id": "mp-699908",
"created_at": "2022-09-04T14:42:16.826748Z",
"structure_string": "Mn36 P24 O96\n1.0\n10.197574 0.000000 0.000000\n0.000000 9.079192 0.000000\n0.000000 3.376882 21.048957\nMn P O\n36 24 96\ndirect\n0.295680 0.100647 0.703554 Mn\n0.584146 0.792704 0.783241 Mn\n0.894400 0.599832 0.606797 Mn\n0.204320 0.600647 0.203554 Mn\n0.885729 0.721898 0.424394 Mn\n0.779849 0.737042 0.140747 Mn\n0.915854 0.292704 0.283241 Mn\n0.385729 0.778102 0.075606 Mn\n0.216310 0.955392 0.542959 Mn\n0.387407 0.105639 0.416746 Mn\n0.610377 0.543202 0.256854 Mn\n0.394400 0.900168 0.893203 Mn\n0.094272 0.064844 0.059581 Mn\n0.105600 0.400168 0.393203 Mn\n0.612593 0.894361 0.583254 Mn\n0.110377 0.956798 0.243146 Mn\n0.405728 0.564844 0.559581 Mn\n0.716310 0.544608 0.957041 Mn\n0.905728 0.935156 0.940419 Mn\n0.889623 0.043202 0.756854 Mn\n0.112593 0.605639 0.916746 Mn\n0.114271 0.278102 0.575606 Mn\n0.887407 0.394361 0.083254 Mn\n0.704320 0.899353 0.296446 Mn\n0.415854 0.207296 0.216759 Mn\n0.720151 0.237042 0.640747 Mn\n0.389623 0.456798 0.743146 Mn\n0.605600 0.099832 0.106797 Mn\n0.084146 0.707296 0.716759 Mn\n0.594272 0.435156 0.440419 Mn\n0.795680 0.399353 0.796446 Mn\n0.279849 0.762958 0.359253 Mn\n0.783690 0.044608 0.457041 Mn\n0.283690 0.455392 0.042959 Mn\n0.614271 0.221898 0.924394 Mn\n0.220151 0.262958 0.859253 Mn\n0.369239 0.449607 0.327870 P\n0.943247 0.299835 0.939076 P\n0.854043 0.372165 0.499087 P\n0.068384 0.349451 0.718141 P\n0.145957 0.627835 0.500913 P\n0.568384 0.150549 0.781859 P\n0.556753 0.799835 0.439076 P\n0.575381 0.466988 0.105564 P\n0.056753 0.700165 0.060924 P\n0.443247 0.200165 0.560924 P\n0.869239 0.050393 0.172130 P\n0.924619 0.966988 0.605564 P\n0.643025 0.192038 0.330832 P\n0.130761 0.949607 0.827870 P\n0.354043 0.127835 0.000913 P\n0.645957 0.872165 0.999087 P\n0.431616 0.849451 0.218141 P\n0.075381 0.033012 0.394436 P\n0.424619 0.533012 0.894436 P\n0.630761 0.550393 0.672130 P\n0.856975 0.692038 0.830832 P\n0.356975 0.807962 0.669168 P\n0.931616 0.650549 0.281859 P\n0.143025 0.307962 0.169168 P\n0.391935 0.089599 0.517362 O\n0.551527 0.777254 0.256649 O\n0.501443 0.843001 0.981800 O\n0.739985 0.431079 0.691337 O\n0.078518 0.898452 0.766322 O\n0.051527 0.722746 0.243351 O\n0.469639 0.690813 0.862508 O\n0.802255 0.177768 0.125266 O\n0.260015 0.568921 0.308663 O\n0.040500 0.056626 0.570010 O\n0.934721 0.724788 0.889718 O\n0.108065 0.589599 0.017362 O\n0.302255 0.322232 0.374734 O\n0.948473 0.277254 0.756649 O\n0.181357 0.379853 0.763187 O\n0.742841 0.582342 0.853290 O\n0.566776 0.126187 0.597089 O\n0.942206 0.611576 0.786503 O\n0.866949 0.056908 0.655513 O\n0.514714 0.475290 0.642268 O\n0.557794 0.111576 0.286503 O\n0.959500 0.943374 0.429990 O\n0.616161 0.265010 0.823969 O\n0.421482 0.398452 0.266322 O\n0.366949 0.443092 0.844487 O\n0.197745 0.822232 0.874734 O\n0.669462 0.777768 0.392920 O\n0.814971 0.946850 0.557233 O\n0.792130 0.837897 0.795377 O\n0.485286 0.524710 0.357732 O\n0.185029 0.053150 0.442767 O\n0.921482 0.101548 0.233678 O\n0.681357 0.120147 0.736813 O\n0.318643 0.879853 0.263187 O\n0.257159 0.417658 0.146710 O\n0.978824 0.147289 0.978736 O\n0.330538 0.222232 0.607080 O\n0.966242 0.500061 0.324446 O\n0.295799 0.983364 0.040933 O\n0.466242 0.999939 0.175554 O\n0.704201 0.016636 0.959067 O\n0.258561 0.249742 0.015247 O\n0.540500 0.443374 0.929990 O\n0.891935 0.410401 0.982638 O\n0.883839 0.765010 0.323969 O\n0.530361 0.309187 0.137492 O\n0.998557 0.343001 0.481800 O\n0.065279 0.275212 0.110282 O\n0.533758 0.000061 0.824446 O\n0.057794 0.388424 0.213497 O\n0.795799 0.516636 0.459067 O\n0.478824 0.352711 0.521264 O\n0.649558 0.881626 0.072148 O\n0.001443 0.656999 0.518200 O\n0.707870 0.337897 0.295377 O\n0.850442 0.381626 0.572148 O\n0.933224 0.626187 0.097089 O\n0.830538 0.277768 0.892920 O\n0.498557 0.156999 0.018200 O\n0.442206 0.888424 0.713497 O\n0.383839 0.734990 0.176031 O\n0.760015 0.931079 0.191337 O\n0.578518 0.601548 0.733678 O\n0.818643 0.620147 0.236813 O\n0.030361 0.190813 0.362508 O\n0.169462 0.722232 0.107080 O\n0.433224 0.873813 0.402911 O\n0.133051 0.943092 0.344487 O\n0.565279 0.224788 0.389718 O\n0.149558 0.618374 0.427852 O\n0.608065 0.910401 0.482638 O\n0.758561 0.250258 0.484753 O\n0.021176 0.852711 0.021264 O\n0.033758 0.499939 0.675554 O\n0.741439 0.750258 0.984753 O\n0.633051 0.556908 0.155513 O\n0.685029 0.446850 0.057233 O\n0.204201 0.483364 0.540933 O\n0.985286 0.975290 0.142268 O\n0.459500 0.556626 0.070010 O\n0.969639 0.809187 0.637492 O\n0.757159 0.082342 0.353290 O\n0.448473 0.222746 0.743351 O\n0.116161 0.234990 0.676031 O\n0.014714 0.024710 0.857732 O\n0.314971 0.553150 0.942767 O\n0.241439 0.749742 0.515247 O\n0.066776 0.373813 0.902911 O\n0.242841 0.917658 0.646710 O\n0.434721 0.775212 0.610282 O\n0.239985 0.068921 0.808663 O\n0.521176 0.647289 0.478736 O\n0.350442 0.118374 0.927852 O\n0.207870 0.162103 0.204623 O\n0.292130 0.662103 0.704623 O\n0.697745 0.677768 0.625266 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6273252393677184,
"density_atomic": 0.08004790158466987,
"volume": 1948.8330975796105,
"volume_molar": 7.523171302161045,
"formula_full": "Mn36 P24 O96",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1330.44590763,
"energy_per_atom": -8.528499407884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1204.44590763,
"band_gap": 3.0258,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 180.0011233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.134000Z",
"spacegroup": 14
}
]
}