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=created_at&page=82",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=80",
"results": [
{
"id": "mp-7203",
"created_at": "2022-09-04T14:39:07.870587Z",
"structure_string": "Ce6 Sn26 Rh8\n1.0\n9.783711 0.000000 0.000000\n0.000000 9.783711 0.000000\n0.000000 0.000000 9.783711\nCe Sn Rh\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Ce\n0.000000 0.250000 0.500000 Ce\n0.750000 0.500000 0.000000 Ce\n0.500000 0.000000 0.250000 Ce\n0.000000 0.750000 0.500000 Ce\n0.250000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.651642 0.191717 0.500000 Sn\n0.808283 0.500000 0.651642 Sn\n0.500000 0.348358 0.808283 Sn\n0.348358 0.808283 0.500000 Sn\n0.191717 0.500000 0.348358 Sn\n0.500000 0.651642 0.191717 Sn\n0.651642 0.808283 0.500000 Sn\n0.808283 0.500000 0.348358 Sn\n0.348358 0.191717 0.500000 Sn\n0.191717 0.500000 0.651642 Sn\n0.500000 0.651642 0.808283 Sn\n0.500000 0.348358 0.191717 Sn\n0.151642 0.000000 0.691717 Sn\n0.308283 0.151642 0.000000 Sn\n0.000000 0.308283 0.848358 Sn\n0.848358 0.000000 0.308283 Sn\n0.691717 0.848358 0.000000 Sn\n0.000000 0.691717 0.151642 Sn\n0.151642 0.000000 0.308283 Sn\n0.308283 0.848358 0.000000 Sn\n0.848358 0.000000 0.691717 Sn\n0.691717 0.151642 0.000000 Sn\n0.000000 0.308283 0.151642 Sn\n0.000000 0.691717 0.848358 Sn\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Rh"
],
"chemical_system": "Ce-Rh-Sn",
"density": 8.423031615470142,
"density_atomic": 0.042711924917329704,
"volume": 936.5066097447324,
"volume_molar": 14.099436566382915,
"formula_full": "Ce6 Sn26 Rh8",
"formula_reduced": "Ce3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -220.92070427,
"energy_per_atom": -5.52301760675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.92070427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0938251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.657000Z",
"spacegroup": 223
},
{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
"formula_reduced": "Er3Co6Sn5",
"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
"energy_per_atom": -5.793114935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1036091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6427881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-766021",
"created_at": "2022-09-04T14:39:07.872780Z",
"structure_string": "K4 H4 I8 O24\n1.0\n7.538554 0.000000 0.000000\n0.000000 8.719334 0.000000\n0.000000 4.012627 9.909809\nK H I O\n4 4 8 24\ndirect\n0.752455 0.839956 0.798323 K\n0.747545 0.339956 0.798323 K\n0.252455 0.660044 0.201677 K\n0.247545 0.160044 0.201677 K\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.302931 0.572754 0.873867 I\n0.197069 0.072754 0.873867 I\n0.065260 0.795521 0.506054 I\n0.565260 0.704479 0.493946 I\n0.434740 0.295521 0.506054 I\n0.934740 0.204479 0.493946 I\n0.802931 0.927246 0.126133 I\n0.697069 0.427246 0.126133 I\n0.452594 0.685324 0.941839 O\n0.842634 0.511931 0.971850 O\n0.047406 0.185324 0.941839 O\n0.153206 0.734307 0.770099 O\n0.657366 0.011931 0.971850 O\n0.543075 0.649833 0.676235 O\n0.346794 0.234307 0.770099 O\n0.858217 0.885799 0.539869 O\n0.971460 0.580097 0.569595 O\n0.956925 0.149833 0.676235 O\n0.471460 0.919903 0.430405 O\n0.641783 0.385799 0.539869 O\n0.358217 0.614201 0.460131 O\n0.528540 0.080097 0.569595 O\n0.043075 0.850167 0.323765 O\n0.028540 0.419903 0.430405 O\n0.141783 0.114201 0.460131 O\n0.653206 0.765693 0.229901 O\n0.456925 0.350167 0.323765 O\n0.342634 0.988069 0.028150 O\n0.846794 0.265693 0.229901 O\n0.952594 0.814676 0.058161 O\n0.157366 0.488069 0.028150 O\n0.547406 0.314676 0.058161 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"H",
"I",
"O"
],
"chemical_system": "H-I-K-O",
"density": 3.975928577255547,
"density_atomic": 0.06140777237807052,
"volume": 651.3833420585779,
"volume_molar": 9.806805436489961,
"formula_full": "K4 H4 I8 O24",
"formula_reduced": "KH(IO3)2",
"formula_anonymous": "ABC2D6",
"energy": -195.04922315,
"energy_per_atom": -4.8762305787499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.56122315,
"band_gap": 3.508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.484000Z",
"spacegroup": 14
},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Sn"
],
"chemical_system": "Co-Ho-Sn",
"density": 9.408912784571525,
"density_atomic": 0.0589777954708069,
"volume": 508.6660116831518,
"volume_molar": 10.210861073945814,
"formula_full": "Ho6 Co16 Sn8",
"formula_reduced": "Ho3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.28551924,
"energy_per_atom": -6.076183974666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.28551924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5040033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.663000Z",
"spacegroup": 186
},
{
"id": "mp-22879",
"created_at": "2022-09-04T14:39:07.876516Z",
"structure_string": "Pu1 Bi1\n1.0\n0.000000 3.219557 3.219557\n3.219557 0.000000 3.219557\n3.219557 3.219557 0.000000\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"Bi"
],
"chemical_system": "Bi-Pu",
"density": 11.269642972498827,
"density_atomic": 0.029964818044571583,
"volume": 66.74494058415681,
"volume_molar": 20.097371360781448,
"formula_full": "Pu1 Bi1",
"formula_reduced": "PuBi",
"formula_anonymous": "AB",
"energy": -18.86830418,
"energy_per_atom": -9.43415209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.86830418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0378355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.518000Z",
"spacegroup": 225
},
{
"id": "mp-1225811",
"created_at": "2022-09-04T14:39:07.881412Z",
"structure_string": "Cu2 S1\n1.0\n-3.061523 0.130361 -2.736761\n3.061523 -2.736761 0.130361\n-3.061523 -2.736761 0.130361\nCu S\n2 1\ndirect\n0.613399 0.290688 0.095913 Cu\n0.613399 0.709312 0.677289 Cu\n0.941602 0.000000 0.058398 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.7759055067043645,
"density_atomic": 0.0655641586418188,
"volume": 45.75670705071032,
"volume_molar": 9.1851110191154,
"formula_full": "Cu2 S1",
"formula_reduced": "Cu2S",
"formula_anonymous": "AB2",
"energy": -13.08300487,
"energy_per_atom": -4.361001623333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.58000487,
"band_gap": 0.1604999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.020000Z",
"spacegroup": 44
},
{
"id": "mp-558909",
"created_at": "2022-09-04T14:39:07.892545Z",
"structure_string": "Rb4 V12 Cd12 O44\n1.0\n9.968229 0.000000 0.000000\n0.000000 8.568776 0.000000\n0.000000 1.864606 12.738654\nRb V Cd O\n4 12 12 44\ndirect\n0.747572 0.888623 0.509737 Rb\n0.247572 0.111377 0.990263 Rb\n0.252428 0.111377 0.490263 Rb\n0.752428 0.888623 0.009737 Rb\n0.675213 0.679163 0.784161 V\n0.431847 0.764436 0.149269 V\n0.068153 0.764436 0.649269 V\n0.567791 0.222452 0.605392 V\n0.568153 0.235564 0.850731 V\n0.324787 0.320837 0.215839 V\n0.824787 0.679163 0.284161 V\n0.432209 0.777548 0.394608 V\n0.175213 0.320837 0.715839 V\n0.067791 0.777548 0.894608 V\n0.932209 0.222452 0.105392 V\n0.931847 0.235564 0.350731 V\n0.895091 0.432576 0.846955 Cd\n0.645168 0.452376 0.067819 Cd\n0.375104 0.919686 0.761253 Cd\n0.124896 0.919686 0.261253 Cd\n0.875104 0.080314 0.738747 Cd\n0.854832 0.452376 0.567819 Cd\n0.354832 0.547624 0.932181 Cd\n0.604909 0.432576 0.346955 Cd\n0.145168 0.547624 0.432181 Cd\n0.624896 0.080314 0.238747 Cd\n0.395091 0.567424 0.653045 Cd\n0.104909 0.567424 0.153045 Cd\n0.007735 0.678934 0.282968 O\n0.769519 0.868799 0.266357 O\n0.269519 0.131201 0.233643 O\n0.256225 0.784195 0.396673 O\n0.495208 0.676023 0.507503 O\n0.730481 0.868799 0.766357 O\n0.258288 0.782513 0.149100 O\n0.498371 0.962070 0.376534 O\n0.510490 0.346350 0.944840 O\n0.732649 0.583387 0.907263 O\n0.983597 0.323401 0.216867 O\n0.992265 0.321066 0.717032 O\n0.504792 0.323977 0.492497 O\n0.232649 0.416613 0.592737 O\n0.741712 0.217487 0.850900 O\n0.489510 0.653650 0.055160 O\n0.483597 0.676599 0.283133 O\n0.267351 0.416613 0.092737 O\n0.260678 0.420159 0.312832 O\n0.743775 0.215805 0.603327 O\n0.010490 0.653650 0.555160 O\n0.516403 0.323401 0.716867 O\n0.998371 0.037930 0.123466 O\n0.004792 0.676023 0.007503 O\n0.758288 0.217487 0.350900 O\n0.997856 0.946227 0.627583 O\n0.239322 0.420159 0.812832 O\n0.002144 0.053773 0.372417 O\n0.001629 0.962070 0.876534 O\n0.016403 0.676599 0.783133 O\n0.739322 0.579841 0.687168 O\n0.497856 0.053773 0.872417 O\n0.756225 0.215805 0.103327 O\n0.507735 0.321066 0.217032 O\n0.995208 0.323977 0.992497 O\n0.243775 0.784195 0.896673 O\n0.767351 0.583387 0.407263 O\n0.501629 0.037930 0.623466 O\n0.989510 0.346350 0.444840 O\n0.760678 0.579841 0.187168 O\n0.502144 0.946227 0.127583 O\n0.230481 0.131201 0.733643 O\n0.492265 0.678934 0.782968 O\n0.241712 0.782513 0.649100 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"V",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb-V",
"density": 4.5876316713221215,
"density_atomic": 0.06617167961450585,
"volume": 1088.0787735697206,
"volume_molar": 9.100782683895869,
"formula_full": "Rb4 V12 Cd12 O44",
"formula_reduced": "RbV3Cd3O11",
"formula_anonymous": "AB3C3D11",
"energy": -492.9786697799999,
"energy_per_atom": -6.846925969166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.35066978,
"band_gap": 2.978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 14
},
{
"id": "mp-1046613",
"created_at": "2022-09-04T14:39:07.892609Z",
"structure_string": "Sr3 Cr2 S2 O5\n1.0\n4.020657 0.000000 0.000000\n0.000000 4.020657 0.000000\n-2.010329 -2.010329 11.382364\nSr Cr S O\n3 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.661419 0.661419 0.322837 Sr\n0.338581 0.338581 0.677163 Sr\n0.084325 0.084325 0.168650 Cr\n0.915675 0.915675 0.831350 Cr\n0.193947 0.193947 0.387893 S\n0.806053 0.806053 0.612107 S\n0.085016 0.585016 0.170033 O\n0.585016 0.085016 0.170033 O\n0.914984 0.414984 0.829967 O\n0.414984 0.914984 0.829967 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-S-Sr",
"density": 4.61132571410892,
"density_atomic": 0.06521608523439272,
"volume": 184.00368493249596,
"volume_molar": 9.234134091851514,
"formula_full": "Sr3 Cr2 S2 O5",
"formula_reduced": "Sr3Cr2S2O5",
"formula_anonymous": "A2B2C3D5",
"energy": -85.15189053,
"energy_per_atom": -7.0959908775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.71289053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9945026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.864000Z",
"spacegroup": 139
},
{
"id": "mp-859104",
"created_at": "2022-09-04T14:39:07.894944Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n7.208244 0.000000 0.000000\n0.000000 9.072108 0.000000\n0.000000 0.000000 11.773325\nLi Ni P O\n4 4 12 36\ndirect\n0.750000 0.958482 0.021957 Li\n0.750000 0.458482 0.478043 Li\n0.250000 0.541518 0.521957 Li\n0.250000 0.041518 0.978043 Li\n0.750000 0.520177 0.708787 Ni\n0.750000 0.020177 0.791213 Ni\n0.250000 0.979823 0.208787 Ni\n0.250000 0.479823 0.291213 Ni\n0.957835 0.752099 0.347962 P\n0.957835 0.252099 0.152038 P\n0.750000 0.306893 0.953228 P\n0.750000 0.806893 0.546772 P\n0.542165 0.252099 0.152038 P\n0.542165 0.752099 0.347962 P\n0.457835 0.247901 0.652038 P\n0.457835 0.747901 0.847962 P\n0.250000 0.193107 0.453228 P\n0.250000 0.693107 0.046772 P\n0.042165 0.247901 0.652038 P\n0.042165 0.747901 0.847962 P\n0.970435 0.647755 0.758106 O\n0.970435 0.147755 0.741894 O\n0.938739 0.886120 0.882244 O\n0.938739 0.386120 0.617756 O\n0.922183 0.346292 0.036821 O\n0.922183 0.846292 0.463179 O\n0.750000 0.698486 0.312240 O\n0.750000 0.408153 0.855965 O\n0.750000 0.908153 0.644035 O\n0.750000 0.140873 0.938247 O\n0.750000 0.198486 0.187760 O\n0.750000 0.640873 0.561753 O\n0.577817 0.346292 0.036821 O\n0.577817 0.846292 0.463179 O\n0.561261 0.886120 0.882244 O\n0.561261 0.386120 0.617756 O\n0.529565 0.647755 0.758106 O\n0.529565 0.147755 0.741894 O\n0.470435 0.852245 0.258106 O\n0.470435 0.352245 0.241894 O\n0.438739 0.113880 0.117756 O\n0.438739 0.613880 0.382244 O\n0.422183 0.153708 0.536821 O\n0.422183 0.653708 0.963179 O\n0.250000 0.859127 0.061753 O\n0.250000 0.591847 0.144035 O\n0.250000 0.359127 0.438247 O\n0.250000 0.091847 0.355965 O\n0.250000 0.301514 0.687760 O\n0.250000 0.801514 0.812240 O\n0.077817 0.153708 0.536821 O\n0.077817 0.653708 0.963179 O\n0.061261 0.613880 0.382244 O\n0.061261 0.113880 0.117756 O\n0.029565 0.352245 0.241894 O\n0.029565 0.852245 0.258106 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.610176245626966,
"density_atomic": 0.07273629968080225,
"volume": 769.9044389905971,
"volume_molar": 8.279415898839657,
"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -410.82897186,
"energy_per_atom": -7.336231640357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.93297186,
"band_gap": 4.6494,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9993427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.682000Z",
"spacegroup": 62
},
{
"id": "mp-1215058",
"created_at": "2022-09-04T14:39:07.895609Z",
"structure_string": "Ba6 Na12 Ge48 O108\n1.0\n-5.856504 -10.143763 -0.000000\n-5.856504 10.143763 0.000000\n0.000000 0.000000 -19.558096\nBa Na Ge O\n6 12 48 108\ndirect\n0.665776 0.665776 0.750000 Ba\n0.334224 0.334224 0.250000 Ba\n0.000000 0.334224 0.750000 Ba\n1.000000 0.665776 0.250000 Ba\n0.334224 0.000000 0.750000 Ba\n0.665776 1.000000 0.250000 Ba\n0.993014 0.329725 0.963376 Na\n0.006986 0.670275 0.036624 Na\n0.336711 0.006986 0.963376 Na\n0.663289 0.670275 0.536624 Na\n0.663289 0.993014 0.036624 Na\n0.336711 0.329725 0.463376 Na\n0.670275 0.663289 0.963376 Na\n0.329725 0.993014 0.536624 Na\n0.329725 0.336711 0.036624 Na\n0.670275 0.006986 0.463376 Na\n0.006986 0.336711 0.536624 Na\n0.993014 0.663289 0.463376 Na\n0.666667 0.333333 0.977258 Ge\n0.333333 0.666667 0.022742 Ge\n0.333333 0.666667 0.522742 Ge\n0.666667 0.333333 0.477258 Ge\n0.666667 0.333333 0.727176 Ge\n0.333333 0.666667 0.272824 Ge\n0.333333 0.666667 0.772824 Ge\n0.666667 0.333333 0.227176 Ge\n-0.000000 -0.000000 -0.000000 Ge\n-0.000000 -0.000000 0.500000 Ge\n0.826346 0.003853 0.874336 Ge\n0.173654 0.996147 0.125664 Ge\n0.177507 0.173654 0.874336 Ge\n0.822493 0.996147 0.625664 Ge\n0.822493 0.826346 0.125664 Ge\n0.177507 0.003853 0.374336 Ge\n0.996147 0.822493 0.874336 Ge\n0.003853 0.826346 0.625664 Ge\n0.003853 0.177507 0.125664 Ge\n0.996147 0.173654 0.374336 Ge\n0.173654 0.177507 0.625664 Ge\n0.826346 0.822493 0.374336 Ge\n0.661107 0.145906 0.851969 Ge\n0.338893 0.854094 0.148031 Ge\n0.484798 0.338893 0.851969 Ge\n0.515202 0.854094 0.648031 Ge\n0.515202 0.661107 0.148031 Ge\n0.484798 0.145906 0.351969 Ge\n0.854094 0.515202 0.851969 Ge\n0.145906 0.661107 0.648031 Ge\n0.145906 0.484798 0.148031 Ge\n0.854094 0.338893 0.351969 Ge\n0.338893 0.484798 0.648031 Ge\n0.661107 0.515202 0.351969 Ge\n0.511200 0.846186 0.893362 Ge\n0.488800 0.153814 0.106638 Ge\n0.334986 0.488800 0.893362 Ge\n0.665014 0.153814 0.606638 Ge\n0.665014 0.511200 0.106638 Ge\n0.334986 0.846186 0.393362 Ge\n0.153814 0.665014 0.893362 Ge\n0.846186 0.511200 0.606638 Ge\n0.846186 0.334986 0.106638 Ge\n0.153814 0.488800 0.393362 Ge\n0.488800 0.334986 0.606638 Ge\n0.511200 0.665014 0.393362 Ge\n-0.000000 -0.000000 0.750000 Ge\n-0.000000 -0.000000 0.250000 Ge\n0.735335 0.245814 0.923408 O\n0.264665 0.754186 0.076592 O\n0.510479 0.264665 0.923408 O\n0.489521 0.754186 0.576592 O\n0.489521 0.735335 0.076592 O\n0.510479 0.245814 0.423408 O\n0.754186 0.489521 0.923408 O\n0.245814 0.735335 0.576592 O\n0.245814 0.510479 0.076592 O\n0.754186 0.264665 0.423408 O\n0.264665 0.510479 0.576592 O\n0.735335 0.489521 0.423408 O\n0.676234 0.893675 0.920891 O\n0.323766 0.106325 0.079109 O\n0.217441 0.323766 0.920891 O\n0.782559 0.106325 0.579109 O\n0.782559 0.676234 0.079109 O\n0.217441 0.893675 0.420891 O\n0.106325 0.782559 0.920891 O\n0.893675 0.676234 0.579109 O\n0.893675 0.217441 0.079109 O\n0.106325 0.323766 0.420891 O\n0.323766 0.217441 0.579109 O\n0.676234 0.782559 0.420891 O\n0.817984 0.406660 0.782609 O\n0.182016 0.593340 0.217391 O\n0.588676 0.182016 0.782609 O\n0.411324 0.593340 0.717391 O\n0.411324 0.817984 0.217391 O\n0.588676 0.406660 0.282609 O\n0.593340 0.411324 0.782609 O\n0.406660 0.817984 0.717391 O\n0.406660 0.588676 0.217391 O\n0.593340 0.182016 0.282609 O\n0.182016 0.588676 0.717391 O\n0.817984 0.411324 0.282609 O\n0.937362 0.091351 0.941799 O\n0.062638 0.908649 0.058201 O\n0.153989 0.062638 0.941799 O\n0.846011 0.908649 0.558201 O\n0.846011 0.937362 0.058201 O\n0.153989 0.091351 0.441799 O\n0.908649 0.846011 0.941799 O\n0.091351 0.937362 0.558201 O\n0.091351 0.153989 0.058201 O\n0.908649 0.062638 0.441799 O\n0.062638 0.153989 0.558201 O\n0.937362 0.846011 0.441799 O\n0.793224 0.117992 0.827206 O\n0.206776 0.882008 0.172794 O\n0.324768 0.206776 0.827206 O\n0.675232 0.882008 0.672794 O\n0.675232 0.793224 0.172794 O\n0.324768 0.117992 0.327206 O\n0.882008 0.675232 0.827206 O\n0.117992 0.793224 0.672794 O\n0.117992 0.324768 0.172794 O\n0.882008 0.206776 0.327206 O\n0.206776 0.324768 0.672794 O\n0.793224 0.675232 0.327206 O\n0.479202 0.487074 0.866338 O\n0.520798 0.512926 0.133662 O\n0.007872 0.520798 0.866338 O\n0.992128 0.512926 0.633662 O\n0.992128 0.479202 0.133662 O\n0.007872 0.487074 0.366338 O\n0.512926 0.992128 0.866338 O\n0.487074 0.479202 0.633662 O\n0.487074 0.007872 0.133662 O\n0.512926 0.520798 0.366338 O\n0.520798 0.007872 0.633662 O\n0.479202 0.992128 0.366338 O\n0.847855 0.911370 0.808875 O\n0.152145 0.088630 0.191125 O\n0.063515 0.152145 0.808875 O\n0.936485 0.088630 0.691125 O\n0.936485 0.847855 0.191125 O\n0.063515 0.911370 0.308875 O\n0.088630 0.936485 0.808875 O\n0.911370 0.847855 0.691125 O\n0.911370 0.063515 0.191125 O\n0.088630 0.152145 0.308875 O\n0.152145 0.063515 0.691125 O\n0.847855 0.936485 0.308875 O\n0.402025 0.579425 0.968619 O\n0.597975 0.420575 0.031381 O\n0.177400 0.597975 0.968619 O\n0.822600 0.420575 0.531381 O\n0.822600 0.402025 0.031381 O\n0.177400 0.579425 0.468619 O\n0.420575 0.822600 0.968619 O\n0.579425 0.402025 0.531381 O\n0.579425 0.177400 0.031381 O\n0.420575 0.597975 0.468619 O\n0.597975 0.177400 0.531381 O\n0.402025 0.822600 0.468619 O\n0.485790 0.728975 0.829822 O\n0.514210 0.271025 0.170178 O\n0.243185 0.514210 0.829822 O\n0.756815 0.271025 0.670178 O\n0.756815 0.485790 0.170178 O\n0.243185 0.728975 0.329822 O\n0.271025 0.756815 0.829822 O\n0.728975 0.485790 0.670178 O\n0.728975 0.243185 0.170178 O\n0.271025 0.514210 0.329822 O\n0.514210 0.243185 0.670178 O\n0.485790 0.756815 0.329822 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-Na-O",
"density": 4.512254376921279,
"density_atomic": 0.07487815608213981,
"volume": 2323.7751716151442,
"volume_molar": 8.042586883942274,
"formula_full": "Ba6 Na12 Ge48 O108",
"formula_reduced": "BaNa2(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1172.70909289,
"energy_per_atom": -6.739707430402299,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.51309289,
"band_gap": 3.0289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.038000Z",
"spacegroup": 165
},
{
"id": "mp-1061123",
"created_at": "2022-09-04T14:39:07.899283Z",
"structure_string": "Ti1 Al1\n1.0\n3.179064 0.000000 0.000000\n0.000000 3.179064 0.000000\n0.000000 0.000000 3.179064\nTi Al\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.8684288137725438,
"density_atomic": 0.06224897180458448,
"volume": 32.129044737935814,
"volume_molar": 9.674281494809339,
"formula_full": "Ti1 Al1",
"formula_reduced": "TiAl",
"formula_anonymous": "AB",
"energy": -12.1717746,
"energy_per_atom": -6.0858873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.1717746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1463045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.388000Z",
"spacegroup": 221
},
{
"id": "mp-755168",
"created_at": "2022-09-04T14:39:07.899391Z",
"structure_string": "V8 O12 F4\n1.0\n3.083850 -6.615369 0.000000\n3.083850 6.615369 0.000000\n0.000000 0.000000 6.379488\nV O F\n8 12 4\ndirect\n0.879860 0.627462 0.750000 V\n0.372538 0.120140 0.750000 V\n0.381611 0.618389 0.750000 V\n0.873067 0.126933 0.750000 V\n0.126933 0.873067 0.250000 V\n0.618389 0.381611 0.250000 V\n0.120140 0.372538 0.250000 V\n0.627462 0.879860 0.250000 V\n0.524911 0.475089 0.750000 O\n0.375318 0.126361 0.449494 O\n0.873639 0.624682 0.449494 O\n0.624682 0.873639 0.550506 O\n0.873639 0.624682 0.050506 O\n0.375318 0.126361 0.050506 O\n0.126361 0.375318 0.550506 O\n0.475089 0.524911 0.250000 O\n0.224094 0.775906 0.750000 O\n0.775906 0.224094 0.250000 O\n0.126361 0.375318 0.949494 O\n0.624682 0.873639 0.949494 O\n0.023735 0.976265 0.750000 F\n0.724135 0.275865 0.750000 F\n0.976265 0.023735 0.250000 F\n0.275865 0.724135 0.250000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.3094629250987975,
"density_atomic": 0.09220364751750491,
"volume": 260.2933901876668,
"volume_molar": 6.531347644198884,
"formula_full": "V8 O12 F4",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -201.64256807,
"energy_per_atom": -8.401773669583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.95056807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9986718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.969000Z",
"spacegroup": 63
}
]
}