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=-id&page=11556",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11554",
"results": [
{
"id": "mp-1039737",
"created_at": "2022-09-04T14:41:12.186511Z",
"structure_string": "Na1 Mg30 Cr1 O32\n1.0\n8.530488 0.000000 0.000000\n0.000000 8.530488 0.000000\n0.000000 0.000000 8.538394\nNa Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250274 0.246127 Mg\n0.000000 0.250274 0.753873 Mg\n0.000000 0.749726 0.246127 Mg\n0.000000 0.749726 0.753873 Mg\n0.500000 0.249900 0.248733 Mg\n0.500000 0.249900 0.751267 Mg\n0.500000 0.750100 0.248733 Mg\n0.500000 0.750100 0.751267 Mg\n0.250274 0.000000 0.246127 Mg\n0.250274 0.000000 0.753873 Mg\n0.249900 0.500000 0.248733 Mg\n0.249900 0.500000 0.751267 Mg\n0.749726 0.000000 0.246127 Mg\n0.749726 0.000000 0.753873 Mg\n0.750100 0.500000 0.248733 Mg\n0.750100 0.500000 0.751267 Mg\n0.248840 0.248840 0.000000 Mg\n0.250927 0.250927 0.500000 Mg\n0.248840 0.751160 0.000000 Mg\n0.250927 0.749073 0.500000 Mg\n0.751160 0.248840 0.000000 Mg\n0.749073 0.250927 0.500000 Mg\n0.751160 0.751160 0.000000 Mg\n0.749073 0.749073 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.262300 0.000000 0.000000 O\n0.243550 0.000000 0.500000 O\n0.251866 0.500000 0.000000 O\n0.248759 0.500000 0.500000 O\n0.737700 0.000000 0.000000 O\n0.756450 0.000000 0.500000 O\n0.748134 0.500000 0.000000 O\n0.751241 0.500000 0.500000 O\n0.249509 0.249509 0.250932 O\n0.249509 0.249509 0.749068 O\n0.249509 0.750491 0.250932 O\n0.249509 0.750491 0.749068 O\n0.750491 0.249509 0.250932 O\n0.750491 0.249509 0.749068 O\n0.750491 0.750491 0.250932 O\n0.750491 0.750491 0.749068 O\n0.000000 0.000000 0.265920 O\n0.000000 0.000000 0.734080 O\n0.000000 0.500000 0.254696 O\n0.000000 0.500000 0.745304 O\n0.500000 0.000000 0.254696 O\n0.500000 0.000000 0.745304 O\n0.500000 0.500000 0.251538 O\n0.500000 0.500000 0.748462 O\n0.000000 0.262300 0.000000 O\n0.000000 0.243550 0.500000 O\n0.000000 0.737700 0.000000 O\n0.000000 0.756450 0.500000 O\n0.500000 0.251866 0.000000 O\n0.500000 0.248759 0.500000 O\n0.500000 0.748134 0.000000 O\n0.500000 0.751241 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Na-O",
"density": 3.517382051922634,
"density_atomic": 0.10300446007618501,
"volume": 621.3323185487676,
"volume_molar": 5.84648543912162,
"formula_full": "Na1 Mg30 Cr1 O32",
"formula_reduced": "NaMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -408.86490604,
"energy_per_atom": -6.388514156875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.88190604,
"band_gap": 3.7638,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0020108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.469000Z",
"spacegroup": 123
},
{
"id": "mp-1039734",
"created_at": "2022-09-04T14:44:22.575878Z",
"structure_string": "Na1 Hf1 Mg30 O31\n1.0\n8.572524 0.000000 0.000000\n0.000000 8.597320 0.000000\n0.000000 0.000000 8.598784\nNa Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000254 0.000000 Na\n0.500000 0.000105 0.500000 Hf\n0.500000 0.002226 0.000000 Mg\n0.000000 0.000098 0.500000 Mg\n0.000000 0.499627 0.000000 Mg\n0.500000 0.498554 0.000000 Mg\n0.000000 0.499917 0.500000 Mg\n0.500000 0.499531 0.500000 Mg\n0.243295 0.999888 0.241367 Mg\n0.756705 0.999888 0.241367 Mg\n0.243295 0.999888 0.758633 Mg\n0.756705 0.999888 0.758633 Mg\n0.248845 0.500056 0.248032 Mg\n0.751155 0.500056 0.248032 Mg\n0.248845 0.500056 0.751968 Mg\n0.751155 0.500056 0.751968 Mg\n0.245832 0.750107 0.000000 Mg\n0.754168 0.750107 0.000000 Mg\n0.243825 0.743729 0.500000 Mg\n0.756175 0.743729 0.500000 Mg\n0.247523 0.249809 0.000000 Mg\n0.752477 0.249809 0.000000 Mg\n0.244144 0.256304 0.500000 Mg\n0.755856 0.256304 0.500000 Mg\n0.000000 0.750385 0.247983 Mg\n0.500000 0.745920 0.246046 Mg\n0.000000 0.750385 0.752017 Mg\n0.500000 0.745920 0.753954 Mg\n0.000000 0.249588 0.247501 Mg\n0.500000 0.253608 0.245348 Mg\n0.000000 0.249588 0.752499 Mg\n0.500000 0.253608 0.754652 Mg\n0.000000 0.736847 0.000000 O\n0.000000 0.748819 0.500000 O\n0.500000 0.746813 0.500000 O\n0.000000 0.262884 0.000000 O\n0.500000 0.252430 0.000000 O\n0.000000 0.251197 0.500000 O\n0.500000 0.253303 0.500000 O\n0.249743 0.750922 0.252090 O\n0.750257 0.750922 0.252090 O\n0.249743 0.750922 0.747910 O\n0.750257 0.750922 0.747910 O\n0.250659 0.249032 0.251106 O\n0.749341 0.249032 0.251106 O\n0.250659 0.249032 0.748894 O\n0.749341 0.249032 0.748894 O\n0.262904 0.000252 0.000000 O\n0.737096 0.000252 0.000000 O\n0.255732 0.999984 0.500000 O\n0.744268 0.999984 0.500000 O\n0.251912 0.499215 0.000000 O\n0.748088 0.499215 0.000000 O\n0.250742 0.500022 0.500000 O\n0.749258 0.500022 0.500000 O\n0.000000 0.999982 0.264356 O\n0.500000 0.000976 0.249157 O\n0.000000 0.999982 0.735644 O\n0.500000 0.000976 0.750843 O\n0.000000 0.500021 0.253093 O\n0.500000 0.499001 0.251802 O\n0.000000 0.500021 0.746907 O\n0.500000 0.499001 0.748198 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 3.7380566271941342,
"density_atomic": 0.09941037412514658,
"volume": 633.7366754166926,
"volume_molar": 6.057859466878975,
"formula_full": "Na1 Hf1 Mg30 O31",
"formula_reduced": "NaHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -397.41609937,
"energy_per_atom": -6.308192053492063,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.11909937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8646795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.057000Z",
"spacegroup": 25
},
{
"id": "mp-1039728",
"created_at": "2022-09-04T14:41:49.511009Z",
"structure_string": "Na1 Hf1 Mg30 O31\n1.0\n8.580451 0.000000 0.000000\n0.000000 8.614023 0.000000\n0.000000 0.000000 8.615914\nNa Hf Mg O\n1 1 30 31\ndirect\n0.996454 0.000000 0.000000 Na\n0.000334 0.500000 0.000000 Hf\n0.000614 0.000000 0.500000 Mg\n0.000166 0.500000 0.500000 Mg\n0.501920 0.000000 0.000000 Mg\n0.499184 0.500000 0.000000 Mg\n0.499037 0.000000 0.500000 Mg\n0.499870 0.500000 0.500000 Mg\n0.999896 0.757392 0.744714 Mg\n0.999896 0.242608 0.744714 Mg\n0.999896 0.757392 0.255286 Mg\n0.999896 0.242608 0.255286 Mg\n0.499875 0.751262 0.749406 Mg\n0.499875 0.248738 0.749406 Mg\n0.499875 0.751262 0.250594 Mg\n0.499875 0.248738 0.250594 Mg\n0.743812 0.754599 0.000000 Mg\n0.743812 0.245401 0.000000 Mg\n0.749377 0.750499 0.500000 Mg\n0.749377 0.249501 0.500000 Mg\n0.254806 0.757621 0.000000 Mg\n0.254806 0.242379 0.000000 Mg\n0.250587 0.751238 0.500000 Mg\n0.250587 0.248762 0.500000 Mg\n0.749780 0.000000 0.746367 Mg\n0.746202 0.500000 0.745553 Mg\n0.749780 0.000000 0.253633 Mg\n0.746202 0.500000 0.254447 Mg\n0.249216 0.000000 0.750772 Mg\n0.253829 0.500000 0.746002 Mg\n0.249216 0.000000 0.249228 Mg\n0.253829 0.500000 0.253998 Mg\n0.745909 0.500000 0.000000 O\n0.747690 0.000000 0.500000 O\n0.749455 0.500000 0.500000 O\n0.263161 0.000000 0.000000 O\n0.253722 0.500000 0.000000 O\n0.251738 0.000000 0.500000 O\n0.250540 0.500000 0.500000 O\n0.750684 0.748345 0.749669 O\n0.750684 0.251655 0.749669 O\n0.750684 0.748345 0.250331 O\n0.750684 0.251655 0.250331 O\n0.248997 0.749469 0.750893 O\n0.248997 0.250531 0.750893 O\n0.248997 0.749469 0.249107 O\n0.248997 0.250531 0.249107 O\n0.000197 0.738561 0.000000 O\n0.000197 0.261439 0.000000 O\n0.999943 0.747282 0.500000 O\n0.999943 0.252718 0.500000 O\n0.499297 0.746477 0.000000 O\n0.499297 0.253523 0.000000 O\n0.499893 0.749093 0.500000 O\n0.499893 0.250907 0.500000 O\n0.999917 0.000000 0.736302 O\n0.000049 0.500000 0.746475 O\n0.999917 0.000000 0.263698 O\n0.000049 0.500000 0.253525 O\n0.499391 0.000000 0.747182 O\n0.499903 0.500000 0.749418 O\n0.499391 0.000000 0.252818 O\n0.499903 0.500000 0.250582 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 3.719951000857749,
"density_atomic": 0.09892887069505511,
"volume": 636.8211782604429,
"volume_molar": 6.087344086402285,
"formula_full": "Na1 Hf1 Mg30 O31",
"formula_reduced": "NaHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -397.60808783,
"energy_per_atom": -6.31123948936508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.31108783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8267076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.797000Z",
"spacegroup": 25
},
{
"id": "mp-1039725",
"created_at": "2022-09-04T14:48:25.065470Z",
"structure_string": "Rb1 Mg30 B1 O31\n1.0\n8.414847 0.000000 0.000000\n0.000000 8.595044 0.000000\n0.000000 0.000000 8.842104\nRb Mg B O\n1 30 1 31\ndirect\n0.000000 0.980451 0.000000 Rb\n0.000000 0.001428 0.500000 Mg\n0.500000 0.996658 0.500000 Mg\n0.000000 0.508632 0.000000 Mg\n0.500000 0.492368 0.000000 Mg\n0.000000 0.497948 0.500000 Mg\n0.500000 0.501546 0.500000 Mg\n0.257516 0.000420 0.264478 Mg\n0.742484 0.000420 0.264478 Mg\n0.257516 0.000420 0.735522 Mg\n0.742484 0.000420 0.735522 Mg\n0.250500 0.498739 0.250231 Mg\n0.749500 0.498739 0.250231 Mg\n0.250500 0.498739 0.749769 Mg\n0.749500 0.498739 0.749769 Mg\n0.267787 0.737511 0.000000 Mg\n0.732213 0.737511 0.000000 Mg\n0.253160 0.747935 0.500000 Mg\n0.746840 0.747935 0.500000 Mg\n0.245064 0.256078 0.000000 Mg\n0.754936 0.256078 0.000000 Mg\n0.248334 0.251452 0.500000 Mg\n0.751666 0.251452 0.500000 Mg\n0.000000 0.746051 0.263169 Mg\n0.500000 0.754735 0.243696 Mg\n0.000000 0.746051 0.736831 Mg\n0.500000 0.754735 0.756304 Mg\n0.000000 0.250615 0.253478 Mg\n0.500000 0.247719 0.263841 Mg\n0.000000 0.250615 0.746522 Mg\n0.500000 0.247719 0.736159 Mg\n0.500000 0.066635 0.000000 B\n0.500000 0.722135 0.000000 O\n0.000000 0.744201 0.500000 O\n0.500000 0.745094 0.500000 O\n0.000000 0.271731 0.000000 O\n0.500000 0.236690 0.000000 O\n0.000000 0.254267 0.500000 O\n0.500000 0.254947 0.500000 O\n0.251403 0.752751 0.248040 O\n0.748597 0.752751 0.248040 O\n0.251403 0.752751 0.751960 O\n0.748597 0.752751 0.751960 O\n0.250009 0.247115 0.248095 O\n0.749991 0.247115 0.248095 O\n0.250009 0.247115 0.751905 O\n0.749991 0.247115 0.751905 O\n0.340049 0.009769 0.000000 O\n0.659951 0.009769 0.000000 O\n0.250997 0.999772 0.500000 O\n0.749003 0.999772 0.500000 O\n0.255312 0.492618 0.000000 O\n0.744688 0.492618 0.000000 O\n0.251123 0.499697 0.500000 O\n0.748877 0.499697 0.500000 O\n0.000000 0.000509 0.276144 O\n0.500000 0.003066 0.273741 O\n0.000000 0.000509 0.723856 O\n0.500000 0.003066 0.726259 O\n0.000000 0.498613 0.257464 O\n0.500000 0.493445 0.250555 O\n0.000000 0.498613 0.742536 O\n0.500000 0.493445 0.749445 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.4311270942357504,
"density_atomic": 0.09851233258581768,
"volume": 639.5138389918684,
"volume_molar": 6.11308310536033,
"formula_full": "Rb1 Mg30 B1 O31",
"formula_reduced": "RbMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -388.94996639,
"energy_per_atom": -6.17380899031746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.65296639,
"band_gap": 1.7878999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.970000Z",
"spacegroup": 25
},
{
"id": "mp-1039724",
"created_at": "2022-09-04T14:44:09.740756Z",
"structure_string": "Rb1 Mg30 Cr1 O32\n1.0\n8.618761 0.000000 0.000000\n0.000000 8.618761 0.000000\n0.000000 0.000000 8.619818\nRb Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250490 0.250490 0.000000 Mg\n0.250490 0.749510 0.000000 Mg\n0.749510 0.250490 0.000000 Mg\n0.749510 0.749510 0.000000 Mg\n0.249099 0.249099 0.500000 Mg\n0.249099 0.750901 0.500000 Mg\n0.750901 0.249099 0.500000 Mg\n0.750901 0.750901 0.500000 Mg\n0.000000 0.251747 0.253052 Mg\n0.000000 0.748253 0.253052 Mg\n0.500000 0.247897 0.251191 Mg\n0.500000 0.752103 0.251191 Mg\n0.000000 0.251747 0.746948 Mg\n0.000000 0.748253 0.746948 Mg\n0.500000 0.247897 0.748809 Mg\n0.500000 0.752103 0.748809 Mg\n0.251747 0.000000 0.253052 Mg\n0.247897 0.500000 0.251191 Mg\n0.748253 0.000000 0.253052 Mg\n0.752103 0.500000 0.251191 Mg\n0.251747 0.000000 0.746948 Mg\n0.247897 0.500000 0.748809 Mg\n0.748253 0.000000 0.746948 Mg\n0.752103 0.500000 0.748809 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.278872 O\n0.000000 0.500000 0.254132 O\n0.500000 0.000000 0.254132 O\n0.500000 0.500000 0.242217 O\n0.000000 0.000000 0.721128 O\n0.000000 0.500000 0.745868 O\n0.500000 0.000000 0.745868 O\n0.500000 0.500000 0.757783 O\n0.250483 0.250483 0.248958 O\n0.250483 0.749517 0.248958 O\n0.749517 0.250483 0.248958 O\n0.749517 0.749517 0.248958 O\n0.250483 0.250483 0.751042 O\n0.250483 0.749517 0.751042 O\n0.749517 0.250483 0.751042 O\n0.749517 0.749517 0.751042 O\n0.000000 0.279810 0.000000 O\n0.000000 0.720190 0.000000 O\n0.500000 0.262664 0.000000 O\n0.500000 0.737336 0.000000 O\n0.000000 0.256377 0.500000 O\n0.000000 0.743623 0.500000 O\n0.500000 0.254012 0.500000 O\n0.500000 0.745988 0.500000 O\n0.279810 0.000000 0.000000 O\n0.262664 0.500000 0.000000 O\n0.720190 0.000000 0.000000 O\n0.737336 0.500000 0.000000 O\n0.256377 0.000000 0.500000 O\n0.254012 0.500000 0.500000 O\n0.743623 0.000000 0.500000 O\n0.745988 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Rb",
"density": 3.5751801485416546,
"density_atomic": 0.09995216423479797,
"volume": 640.306295416049,
"volume_molar": 6.025022875796234,
"formula_full": "Rb1 Mg30 Cr1 O32",
"formula_reduced": "RbMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -403.60548992,
"energy_per_atom": -6.30633578,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.62248992,
"band_gap": 3.3449,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0049073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.621000Z",
"spacegroup": 123
},
{
"id": "mp-1039719",
"created_at": "2022-09-04T14:43:55.297351Z",
"structure_string": "Na1 Mg30 C1 O32\n1.0\n8.526511 0.000000 0.000000\n0.000000 8.526511 0.000000\n0.000000 0.000000 8.458262\nNa Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251051 0.000000 0.250505 Mg\n0.251051 0.000000 0.749495 Mg\n0.748949 0.000000 0.250505 Mg\n0.748949 0.000000 0.749495 Mg\n0.249970 0.500000 0.249468 Mg\n0.249970 0.500000 0.750532 Mg\n0.750030 0.500000 0.249468 Mg\n0.750030 0.500000 0.750532 Mg\n0.000000 0.251051 0.250505 Mg\n0.000000 0.251051 0.749495 Mg\n0.500000 0.249970 0.249468 Mg\n0.500000 0.249970 0.750532 Mg\n0.000000 0.748949 0.250505 Mg\n0.000000 0.748949 0.749495 Mg\n0.500000 0.750030 0.249468 Mg\n0.500000 0.750030 0.750532 Mg\n0.248676 0.248676 0.000000 Mg\n0.247826 0.247826 0.500000 Mg\n0.751324 0.248676 0.000000 Mg\n0.752174 0.247826 0.500000 Mg\n0.248676 0.751324 0.000000 Mg\n0.247826 0.752174 0.500000 Mg\n0.751324 0.751324 0.000000 Mg\n0.752174 0.752174 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.260160 0.000000 O\n0.000000 0.245434 0.500000 O\n0.500000 0.251557 0.000000 O\n0.500000 0.248511 0.500000 O\n0.000000 0.739840 0.000000 O\n0.000000 0.754566 0.500000 O\n0.500000 0.748443 0.000000 O\n0.500000 0.751489 0.500000 O\n0.248791 0.248791 0.250763 O\n0.248791 0.248791 0.749237 O\n0.751209 0.248791 0.250763 O\n0.751209 0.248791 0.749237 O\n0.248791 0.751209 0.250763 O\n0.248791 0.751209 0.749237 O\n0.751209 0.751209 0.250763 O\n0.751209 0.751209 0.749237 O\n0.000000 0.000000 0.287029 O\n0.000000 0.000000 0.712971 O\n0.500000 0.000000 0.254164 O\n0.500000 0.000000 0.745836 O\n0.000000 0.500000 0.254164 O\n0.000000 0.500000 0.745836 O\n0.500000 0.500000 0.251454 O\n0.500000 0.500000 0.748546 O\n0.260160 0.000000 0.000000 O\n0.245434 0.000000 0.500000 O\n0.739840 0.000000 0.000000 O\n0.754566 0.000000 0.500000 O\n0.251557 0.500000 0.000000 O\n0.248511 0.500000 0.500000 O\n0.748443 0.500000 0.000000 O\n0.751489 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O",
"density": 3.4460422750804818,
"density_atomic": 0.10407732634878862,
"volume": 614.9274029726736,
"volume_molar": 5.786217777941692,
"formula_full": "Na1 Mg30 C1 O32",
"formula_reduced": "NaMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -398.70360543,
"energy_per_atom": -6.22974383484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.71960543,
"band_gap": 0.4779,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0042409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.583000Z",
"spacegroup": 123
},
{
"id": "mp-1039713",
"created_at": "2022-09-04T14:43:12.707958Z",
"structure_string": "Na1 Hf1 Mg30 O31\n1.0\n8.562012 0.000000 0.000000\n0.000000 8.584464 0.000000\n0.000000 0.000000 8.595286\nNa Hf Mg O\n1 1 30 31\ndirect\n0.000123 0.000000 0.000000 Na\n0.986689 0.500000 0.000000 Hf\n0.999900 0.000000 0.500000 Mg\n0.001528 0.500000 0.500000 Mg\n0.499702 0.000000 0.000000 Mg\n0.499849 0.500000 0.000000 Mg\n0.500046 0.000000 0.500000 Mg\n0.499727 0.500000 0.500000 Mg\n0.999959 0.756536 0.744505 Mg\n0.999959 0.243464 0.744505 Mg\n0.999959 0.756536 0.255495 Mg\n0.999959 0.243464 0.255495 Mg\n0.500224 0.751332 0.749253 Mg\n0.500224 0.248668 0.749253 Mg\n0.500224 0.751332 0.250747 Mg\n0.500224 0.248668 0.250747 Mg\n0.744299 0.757937 0.000000 Mg\n0.744299 0.242063 0.000000 Mg\n0.749344 0.752141 0.500000 Mg\n0.749344 0.247859 0.500000 Mg\n0.254147 0.755419 0.000000 Mg\n0.254147 0.244581 0.000000 Mg\n0.250656 0.751232 0.500000 Mg\n0.250656 0.248768 0.500000 Mg\n0.750555 0.000000 0.749968 Mg\n0.747784 0.500000 0.745157 Mg\n0.750555 0.000000 0.250032 Mg\n0.747784 0.500000 0.254843 Mg\n0.249442 0.000000 0.750745 Mg\n0.252958 0.500000 0.747155 Mg\n0.249442 0.000000 0.249255 Mg\n0.252958 0.500000 0.252845 Mg\n0.736963 0.000000 0.000000 O\n0.748014 0.000000 0.500000 O\n0.750176 0.500000 0.500000 O\n0.262841 0.000000 0.000000 O\n0.250710 0.500000 0.000000 O\n0.251983 0.000000 0.500000 O\n0.251880 0.500000 0.500000 O\n0.750484 0.752110 0.748353 O\n0.750484 0.247890 0.748353 O\n0.750484 0.752110 0.251647 O\n0.750484 0.247890 0.251647 O\n0.249386 0.749939 0.751086 O\n0.249386 0.250061 0.751086 O\n0.249386 0.749939 0.248914 O\n0.249386 0.250061 0.248914 O\n0.999795 0.738013 0.000000 O\n0.999795 0.261987 0.000000 O\n0.000224 0.747403 0.500000 O\n0.000224 0.252597 0.500000 O\n0.499982 0.746958 0.000000 O\n0.499982 0.253042 0.000000 O\n0.499698 0.748863 0.500000 O\n0.499698 0.251137 0.500000 O\n0.000350 0.000000 0.737080 O\n0.006348 0.500000 0.743999 O\n0.000350 0.000000 0.262920 O\n0.006348 0.500000 0.256001 O\n0.499641 0.000000 0.748240 O\n0.499604 0.500000 0.749429 O\n0.499641 0.000000 0.251760 O\n0.499604 0.500000 0.250571 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 3.7497763831913318,
"density_atomic": 0.0997220508717911,
"volume": 631.7559601837385,
"volume_molar": 6.038925901897505,
"formula_full": "Na1 Hf1 Mg30 O31",
"formula_reduced": "NaHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -398.26694556,
"energy_per_atom": -6.321697548571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.96994556,
"band_gap": 0.5456000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0100805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.877000Z",
"spacegroup": 25
},
{
"id": "mp-1039711",
"created_at": "2022-09-04T14:44:25.110926Z",
"structure_string": "Ce6 Mg6\n1.0\n5.330824 0.000000 0.000000\n0.000000 9.773167 0.000000\n0.000000 0.000000 6.075830\nCe Mg\n6 6\ndirect\n-0.000000 0.361665 0.667229 Ce\n-0.000000 0.138335 0.167229 Ce\n0.500000 -0.000000 0.339227 Ce\n-0.000000 0.861665 0.167229 Ce\n-0.000000 0.638335 0.667229 Ce\n0.500000 0.500000 0.839227 Ce\n-0.000000 -0.000000 0.669859 Mg\n0.500000 0.160364 0.828228 Mg\n0.500000 0.339636 0.328228 Mg\n-0.000000 0.500000 0.169859 Mg\n0.500000 0.660364 0.328228 Mg\n0.500000 0.839636 0.828228 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.17514300258922,
"density_atomic": 0.037909317697242366,
"volume": 316.54486888517425,
"volume_molar": 15.885647977352194,
"formula_full": "Ce6 Mg6",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -43.96248762,
"energy_per_atom": -3.663540635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.96248762,
"band_gap": 0.0803000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.5925188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.175000Z",
"spacegroup": 38
},
{
"id": "mp-1039707",
"created_at": "2022-09-04T14:40:54.448214Z",
"structure_string": "Rb1 Hf1 Mg30 O31\n1.0\n8.596859 0.000000 0.000000\n0.000000 8.719984 0.000000\n0.000000 0.000000 8.766962\nRb Hf Mg O\n1 1 30 31\ndirect\n0.020367 0.000000 0.000000 Rb\n0.998797 0.000000 0.500000 Hf\n0.998494 0.500000 0.000000 Mg\n0.999806 0.500000 0.500000 Mg\n0.490571 0.000000 0.000000 Mg\n0.502124 0.000000 0.500000 Mg\n0.501998 0.500000 0.000000 Mg\n0.500157 0.500000 0.500000 Mg\n0.999575 0.259994 0.244586 Mg\n0.999575 0.259994 0.755414 Mg\n0.999575 0.740006 0.244586 Mg\n0.999575 0.740006 0.755414 Mg\n0.500407 0.250787 0.248159 Mg\n0.500407 0.250787 0.751841 Mg\n0.500407 0.749213 0.248159 Mg\n0.500407 0.749213 0.751841 Mg\n0.262079 0.000000 0.250729 Mg\n0.262079 0.000000 0.749271 Mg\n0.251097 0.500000 0.249843 Mg\n0.251097 0.500000 0.750157 Mg\n0.742073 0.000000 0.242438 Mg\n0.742073 0.000000 0.757562 Mg\n0.748745 0.500000 0.248161 Mg\n0.748745 0.500000 0.751839 Mg\n0.255775 0.260162 0.000000 Mg\n0.255630 0.257127 0.500000 Mg\n0.255775 0.739838 0.000000 Mg\n0.255630 0.742873 0.500000 Mg\n0.747519 0.252294 0.000000 Mg\n0.744161 0.256073 0.500000 Mg\n0.747519 0.747706 0.000000 Mg\n0.744161 0.743927 0.500000 Mg\n0.248227 0.000000 0.500000 O\n0.254957 0.500000 0.000000 O\n0.249460 0.500000 0.500000 O\n0.723958 0.000000 0.000000 O\n0.752154 0.000000 0.500000 O\n0.745920 0.500000 0.000000 O\n0.750477 0.500000 0.500000 O\n0.248012 0.249959 0.252432 O\n0.248012 0.249959 0.747568 O\n0.248012 0.750041 0.252432 O\n0.248012 0.750041 0.747568 O\n0.751700 0.248462 0.250798 O\n0.751700 0.248462 0.749202 O\n0.751700 0.751538 0.250798 O\n0.751700 0.751538 0.749202 O\n0.997331 0.000000 0.272434 O\n0.997331 0.000000 0.727566 O\n0.999988 0.500000 0.257433 O\n0.999988 0.500000 0.742567 O\n0.501934 0.000000 0.259831 O\n0.501934 0.000000 0.740169 O\n0.499873 0.500000 0.252263 O\n0.499873 0.500000 0.747737 O\n0.999054 0.278903 0.000000 O\n0.999973 0.246598 0.500000 O\n0.999054 0.721097 0.000000 O\n0.999973 0.753402 0.500000 O\n0.501703 0.256790 0.000000 O\n0.499943 0.249478 0.500000 O\n0.501703 0.743210 0.000000 O\n0.499943 0.750522 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Rb",
"density": 3.762401988731568,
"density_atomic": 0.09585967085917713,
"volume": 657.2106855295831,
"volume_molar": 6.282246440055944,
"formula_full": "Rb1 Hf1 Mg30 O31",
"formula_reduced": "RbHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -393.25391925,
"energy_per_atom": -6.242125702380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.95691925,
"band_gap": 0.0272000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.712000Z",
"spacegroup": 25
},
{
"id": "mp-1039698",
"created_at": "2022-09-04T14:39:43.834936Z",
"structure_string": "Na1 Mg30 Bi1 O32\n1.0\n8.609577 0.000000 0.000000\n0.000000 8.609577 0.000000\n0.000000 0.000000 8.652139\nNa Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.255383 0.240507 Mg\n0.000000 0.255383 0.759493 Mg\n0.000000 0.744617 0.240507 Mg\n0.000000 0.744617 0.759493 Mg\n0.500000 0.250192 0.248362 Mg\n0.500000 0.250192 0.751638 Mg\n0.500000 0.749808 0.248362 Mg\n0.500000 0.749808 0.751638 Mg\n0.255383 0.000000 0.240507 Mg\n0.255383 0.000000 0.759493 Mg\n0.250192 0.500000 0.248362 Mg\n0.250192 0.500000 0.751638 Mg\n0.744617 0.000000 0.240507 Mg\n0.744617 0.000000 0.759493 Mg\n0.749808 0.500000 0.248362 Mg\n0.749808 0.500000 0.751638 Mg\n0.249358 0.249358 0.000000 Mg\n0.256681 0.256681 0.500000 Mg\n0.249358 0.750642 0.000000 Mg\n0.256681 0.743319 0.500000 Mg\n0.750642 0.249358 0.000000 Mg\n0.743319 0.256681 0.500000 Mg\n0.750642 0.750642 0.000000 Mg\n0.743319 0.743319 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.265079 0.000000 0.000000 O\n0.267601 0.000000 0.500000 O\n0.252637 0.500000 0.000000 O\n0.252832 0.500000 0.500000 O\n0.734921 0.000000 0.000000 O\n0.732399 0.000000 0.500000 O\n0.747363 0.500000 0.000000 O\n0.747168 0.500000 0.500000 O\n0.249194 0.249194 0.251311 O\n0.249194 0.249194 0.748689 O\n0.249194 0.750806 0.251311 O\n0.249194 0.750806 0.748689 O\n0.750806 0.249194 0.251311 O\n0.750806 0.249194 0.748689 O\n0.750806 0.750806 0.251311 O\n0.750806 0.750806 0.748689 O\n0.000000 0.000000 0.241556 O\n0.000000 0.000000 0.758444 O\n0.000000 0.500000 0.250477 O\n0.000000 0.500000 0.749523 O\n0.500000 0.000000 0.250477 O\n0.500000 0.000000 0.749523 O\n0.500000 0.500000 0.250679 O\n0.500000 0.500000 0.749321 O\n0.000000 0.265079 0.000000 O\n0.000000 0.267601 0.500000 O\n0.000000 0.734921 0.000000 O\n0.000000 0.732399 0.500000 O\n0.500000 0.252637 0.000000 O\n0.500000 0.252832 0.500000 O\n0.500000 0.747363 0.000000 O\n0.500000 0.747168 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Na-O",
"density": 3.8141212564617892,
"density_atomic": 0.09979134060866503,
"volume": 641.3382124104141,
"volume_molar": 6.034732796722333,
"formula_full": "Na1 Mg30 Bi1 O32",
"formula_reduced": "NaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.49203313,
"energy_per_atom": -6.22643801765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.50803313,
"band_gap": 3.0444000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.380000Z",
"spacegroup": 123
},
{
"id": "mp-1039695",
"created_at": "2022-09-04T14:40:40.523635Z",
"structure_string": "Na1 Mg30 Ga1 O32\n1.0\n8.528938 0.000000 0.000000\n0.000000 8.528938 0.000000\n0.000000 0.000000 8.533219\nNa Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246262 0.246262 0.000000 Mg\n0.246262 0.753738 0.000000 Mg\n0.753738 0.246262 0.000000 Mg\n0.753738 0.753738 0.000000 Mg\n0.248721 0.248721 0.500000 Mg\n0.248721 0.751279 0.500000 Mg\n0.751279 0.248721 0.500000 Mg\n0.751279 0.751279 0.500000 Mg\n0.000000 0.247721 0.249021 Mg\n0.000000 0.752279 0.249021 Mg\n0.500000 0.247619 0.251225 Mg\n0.500000 0.752381 0.251225 Mg\n0.000000 0.247721 0.750979 Mg\n0.000000 0.752279 0.750979 Mg\n0.500000 0.247619 0.748775 Mg\n0.500000 0.752381 0.748775 Mg\n0.247721 0.000000 0.249021 Mg\n0.247619 0.500000 0.251225 Mg\n0.752279 0.000000 0.249021 Mg\n0.752381 0.500000 0.251225 Mg\n0.247721 0.000000 0.750979 Mg\n0.247619 0.500000 0.748775 Mg\n0.752279 0.000000 0.750979 Mg\n0.752381 0.500000 0.748775 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.262605 O\n0.000000 0.500000 0.250594 O\n0.500000 0.000000 0.250594 O\n0.500000 0.500000 0.243114 O\n0.000000 0.000000 0.737395 O\n0.000000 0.500000 0.749406 O\n0.500000 0.000000 0.749406 O\n0.500000 0.500000 0.756886 O\n0.250874 0.250874 0.249530 O\n0.250874 0.749126 0.249530 O\n0.749126 0.250874 0.249530 O\n0.749126 0.749126 0.249530 O\n0.250874 0.250874 0.750470 O\n0.250874 0.749126 0.750470 O\n0.749126 0.250874 0.750470 O\n0.749126 0.749126 0.750470 O\n0.000000 0.264536 0.000000 O\n0.000000 0.735464 0.000000 O\n0.500000 0.260637 0.000000 O\n0.500000 0.739363 0.000000 O\n0.000000 0.252993 0.500000 O\n0.000000 0.747007 0.500000 O\n0.500000 0.252553 0.500000 O\n0.500000 0.747447 0.500000 O\n0.264536 0.000000 0.000000 O\n0.260637 0.500000 0.000000 O\n0.735464 0.000000 0.000000 O\n0.739363 0.500000 0.000000 O\n0.252993 0.000000 0.500000 O\n0.252553 0.500000 0.500000 O\n0.747007 0.000000 0.500000 O\n0.747447 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Na-O",
"density": 3.568216444168926,
"density_atomic": 0.10310439246704578,
"volume": 620.7301014886992,
"volume_molar": 5.840818820521926,
"formula_full": "Na1 Mg30 Ga1 O32",
"formula_reduced": "NaMg30GaO32",
"formula_anonymous": "ABC30D32",
"energy": -401.62737577,
"energy_per_atom": -6.27542774640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.64337577,
"band_gap": 4.0702,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.694000Z",
"spacegroup": 123
},
{
"id": "mp-1039694",
"created_at": "2022-09-04T14:40:07.980030Z",
"structure_string": "Rb1 Mg30 W1 O32\n1.0\n8.627943 0.000000 0.000000\n0.000000 8.627943 0.000000\n0.000000 0.000000 8.727317\nRb Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.256559 0.246533 Mg\n0.000000 0.256559 0.753467 Mg\n0.000000 0.743441 0.246533 Mg\n0.000000 0.743441 0.753467 Mg\n0.500000 0.250521 0.248988 Mg\n0.500000 0.250521 0.751012 Mg\n0.500000 0.749479 0.248988 Mg\n0.500000 0.749479 0.751012 Mg\n0.256559 0.000000 0.246533 Mg\n0.256559 0.000000 0.753467 Mg\n0.250521 0.500000 0.248988 Mg\n0.250521 0.500000 0.751012 Mg\n0.743441 0.000000 0.246533 Mg\n0.743441 0.000000 0.753467 Mg\n0.749479 0.500000 0.248988 Mg\n0.749479 0.500000 0.751012 Mg\n0.253144 0.253144 0.000000 Mg\n0.253697 0.253697 0.500000 Mg\n0.253144 0.746856 0.000000 Mg\n0.253697 0.746303 0.500000 Mg\n0.746856 0.253144 0.000000 Mg\n0.746303 0.253697 0.500000 Mg\n0.746856 0.746856 0.000000 Mg\n0.746303 0.746303 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.279801 0.000000 0.000000 O\n0.255249 0.000000 0.500000 O\n0.255570 0.500000 0.000000 O\n0.250833 0.500000 0.500000 O\n0.720199 0.000000 0.000000 O\n0.744751 0.000000 0.500000 O\n0.744430 0.500000 0.000000 O\n0.749167 0.500000 0.500000 O\n0.249130 0.249130 0.250729 O\n0.249130 0.249130 0.749271 O\n0.249130 0.750870 0.250729 O\n0.249130 0.750870 0.749271 O\n0.750870 0.249130 0.250729 O\n0.750870 0.249130 0.749271 O\n0.750870 0.750870 0.250729 O\n0.750870 0.750870 0.749271 O\n0.000000 0.000000 0.266465 O\n0.000000 0.000000 0.733535 O\n0.000000 0.500000 0.257345 O\n0.000000 0.500000 0.742655 O\n0.500000 0.000000 0.257345 O\n0.500000 0.000000 0.742655 O\n0.500000 0.500000 0.252514 O\n0.500000 0.500000 0.747486 O\n0.000000 0.279801 0.000000 O\n0.000000 0.255249 0.500000 O\n0.000000 0.720199 0.000000 O\n0.000000 0.744751 0.500000 O\n0.500000 0.255570 0.000000 O\n0.500000 0.250833 0.500000 O\n0.500000 0.744430 0.000000 O\n0.500000 0.749167 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Rb-W",
"density": 3.8606185007231173,
"density_atomic": 0.09851099108319587,
"volume": 649.6736993129003,
"volume_molar": 6.1131663520815644,
"formula_full": "Rb1 Mg30 W1 O32",
"formula_reduced": "RbMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -404.1589051,
"energy_per_atom": -6.3149828921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.7369051,
"band_gap": 2.287,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0032805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.662000Z",
"spacegroup": 123
}
]
}