HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11567",
"results": [
{
"id": "mp-865215",
"created_at": "2022-09-04T14:46:56.993959Z",
"structure_string": "Tm1 Hf1 Ru2\n1.0\n0.000000 3.294662 3.294662\n3.294662 0.000000 3.294662\n3.294662 3.294662 0.000000\nTm Hf Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Hf",
"Ru"
],
"chemical_system": "Hf-Ru-Tm",
"density": 12.758656439061038,
"density_atomic": 0.05592389286853907,
"volume": 71.52577896182666,
"volume_molar": 10.768457721919171,
"formula_full": "Tm1 Hf1 Ru2",
"formula_reduced": "TmHfRu2",
"formula_anonymous": "ABC2",
"energy": -35.50753834,
"energy_per_atom": -8.876884585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.50753834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.132000Z",
"spacegroup": 225
},
{
"id": "mp-1516496",
"created_at": "2022-09-04T14:43:55.019489Z",
"structure_string": "Na1 La1 Hf1 Ti1 O6\n1.0\n0.000000 -4.005146 -4.005146\n4.005146 0.000000 -4.005146\n4.005146 -4.005146 0.000000\nNa La Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743847 0.256153 0.256153 O\n0.256153 0.743847 0.743847 O\n0.743847 0.256153 0.743847 O\n0.256153 0.743847 0.256153 O\n0.743847 0.743847 0.256153 O\n0.256153 0.256153 0.743847 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-La-Na-O-Ti",
"density": 6.2579552693984475,
"density_atomic": 0.07782425072202208,
"volume": 128.49465182412968,
"volume_molar": 7.738128801920996,
"formula_full": "Na1 La1 Hf1 Ti1 O6",
"formula_reduced": "NaLaHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -88.76896594,
"energy_per_atom": -8.876896594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.64696594,
"band_gap": 2.3593,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.471000Z",
"spacegroup": 216
},
{
"id": "mp-773430",
"created_at": "2022-09-04T14:39:14.262686Z",
"structure_string": "Nb4 V8 O28\n1.0\n8.915299 0.000000 0.000000\n0.000000 8.915299 0.000000\n0.000000 0.000000 8.915299\nNb V O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.115588 0.884412 0.384412 V\n0.115588 0.615588 0.884412 V\n0.384412 0.384412 0.384412 V\n0.384412 0.115588 0.884412 V\n0.615588 0.615588 0.615588 V\n0.615588 0.884412 0.115588 V\n0.884412 0.115588 0.615588 V\n0.884412 0.384412 0.115588 V\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.061490 0.698221 0.410374 O\n0.061490 0.801779 0.910374 O\n0.089626 0.561490 0.698221 O\n0.089626 0.938510 0.198221 O\n0.198221 0.089626 0.938510 O\n0.198221 0.410374 0.438510 O\n0.301779 0.589626 0.938510 O\n0.301779 0.910374 0.438510 O\n0.410374 0.061490 0.698221 O\n0.410374 0.438510 0.198221 O\n0.438510 0.301779 0.910374 O\n0.438510 0.198221 0.410374 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.561490 0.698221 0.089626 O\n0.561490 0.801779 0.589626 O\n0.589626 0.561490 0.801779 O\n0.589626 0.938510 0.301779 O\n0.698221 0.089626 0.561490 O\n0.698221 0.410374 0.061490 O\n0.801779 0.589626 0.561490 O\n0.801779 0.910374 0.061490 O\n0.910374 0.061490 0.801779 O\n0.910374 0.438510 0.301779 O\n0.938510 0.198221 0.089626 O\n0.938510 0.301779 0.589626 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"V",
"O"
],
"chemical_system": "Nb-O-V",
"density": 2.8756480102853472,
"density_atomic": 0.05644848000850911,
"volume": 708.6107543368812,
"volume_molar": 10.668384266666198,
"formula_full": "Nb4 V8 O28",
"formula_reduced": "NbV2O7",
"formula_anonymous": "AB2C7",
"energy": -355.07637506000003,
"energy_per_atom": -8.8769093765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.24037506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.745000Z",
"spacegroup": 205
},
{
"id": "mp-10342",
"created_at": "2022-09-04T14:44:20.044250Z",
"structure_string": "Tm6 Re1 O12\n1.0\n4.155746 -4.850119 0.000000\n4.155746 4.850119 0.000000\n-1.504767 0.000000 6.207218\nTm Re O\n6 1 12\ndirect\n0.682523 0.856110 0.389975 Tm\n0.389975 0.682523 0.856110 Tm\n0.856110 0.389975 0.682523 Tm\n0.317477 0.143890 0.610025 Tm\n0.610025 0.317477 0.143890 Tm\n0.143890 0.610025 0.317477 Tm\n0.000000 0.000000 0.000000 Re\n0.430192 0.589937 0.177342 O\n0.177342 0.430192 0.589937 O\n0.589937 0.177342 0.430192 O\n0.569808 0.410063 0.822658 O\n0.822658 0.569808 0.410063 O\n0.410063 0.822658 0.569808 O\n0.922307 0.038437 0.701536 O\n0.961563 0.298464 0.077693 O\n0.298464 0.077693 0.961563 O\n0.077693 0.961563 0.298464 O\n0.038437 0.701536 0.922307 O\n0.701536 0.922307 0.038437 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Tm",
"Re",
"O"
],
"chemical_system": "O-Re-Tm",
"density": 9.236323269406759,
"density_atomic": 0.07593206610389847,
"volume": 250.22366669177876,
"volume_molar": 7.930958643690606,
"formula_full": "Tm6 Re1 O12",
"formula_reduced": "Tm6ReO12",
"formula_anonymous": "AB6C12",
"energy": -168.66302743,
"energy_per_atom": -8.877001443684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.41902743,
"band_gap": 0.0645999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0005809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.120000Z",
"spacegroup": 148
},
{
"id": "mp-1205832",
"created_at": "2022-09-04T14:45:59.819056Z",
"structure_string": "Ba2 Zr1 U1 O6\n1.0\n0.000000 4.349630 4.349630\n4.349630 0.000000 4.349630\n4.349630 4.349630 0.000000\nBa Zr U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 U\n0.754330 0.245670 0.245670 O\n0.245670 0.754330 0.754330 O\n0.245670 0.754330 0.245670 O\n0.754330 0.245670 0.754330 O\n0.245670 0.245670 0.754330 O\n0.754330 0.754330 0.245670 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"U",
"O"
],
"chemical_system": "Ba-O-U-Zr",
"density": 7.061552674587531,
"density_atomic": 0.06075934146563267,
"volume": 164.58374562298874,
"volume_molar": 9.911464829496722,
"formula_full": "Ba2 Zr1 U1 O6",
"formula_reduced": "Ba2ZrUO6",
"formula_anonymous": "ABC2D6",
"energy": -88.77011573000001,
"energy_per_atom": -8.877011573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.64811573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.364000Z",
"spacegroup": 225
},
{
"id": "mp-1103413",
"created_at": "2022-09-04T14:41:36.230367Z",
"structure_string": "Sc2 V2 O8\n1.0\n4.902144 0.000000 0.000000\n0.000000 4.902144 0.000000\n-2.451072 -2.451072 5.402911\nSc V O\n2 2 8\ndirect\n0.625000 0.875000 0.250000 Sc\n0.375000 0.125000 0.750000 Sc\n0.125000 0.375000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.371820 0.719832 0.412822 O\n0.041001 0.192990 0.412822 O\n0.219832 0.541001 0.912822 O\n0.692990 0.871820 0.912822 O\n0.628180 0.280168 0.587178 O\n0.958999 0.807010 0.587178 O\n0.780168 0.458999 0.087178 O\n0.307010 0.128180 0.087178 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"V",
"O"
],
"chemical_system": "O-Sc-V",
"density": 4.089912968404482,
"density_atomic": 0.09242326433694942,
"volume": 129.8374395893587,
"volume_molar": 6.515827809375955,
"formula_full": "Sc2 V2 O8",
"formula_reduced": "ScVO4",
"formula_anonymous": "ABC4",
"energy": -106.52621534,
"energy_per_atom": -8.877184611666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.63021534,
"band_gap": 2.5699999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.461000Z",
"spacegroup": 88
},
{
"id": "mp-1518487",
"created_at": "2022-09-04T14:41:48.799101Z",
"structure_string": "K1 Pr1 Hf1 Zr1 O6\n1.0\n0.000000 -4.152789 -4.152789\n4.152789 0.000000 -4.152789\n4.152789 -4.152789 0.000000\nK Pr Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751898 0.248102 0.248102 O\n0.248102 0.751898 0.751898 O\n0.751898 0.248102 0.751898 O\n0.248102 0.751898 0.248102 O\n0.751898 0.751898 0.248102 O\n0.248102 0.248102 0.751898 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-K-O-Pr-Zr",
"density": 6.326543099333372,
"density_atomic": 0.06981526773306049,
"volume": 143.23514504356152,
"volume_molar": 8.625822052313437,
"formula_full": "K1 Pr1 Hf1 Zr1 O6",
"formula_reduced": "KPrHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -88.77204678,
"energy_per_atom": -8.877204678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.65004678,
"band_gap": 2.6627,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.207000Z",
"spacegroup": 216
},
{
"id": "mp-1072543",
"created_at": "2022-09-04T14:44:16.915265Z",
"structure_string": "Zr1 N2\n1.0\n-1.755346 1.755346 2.912718\n1.755346 -1.755346 2.912718\n1.755346 1.755346 -2.912718\nZr N\n1 2\ndirect\n0.500000 0.500000 0.000000 Zr\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 5.515408652971665,
"density_atomic": 0.08356748956769168,
"volume": 35.89912794460491,
"volume_molar": 7.2063200547886765,
"formula_full": "Zr1 N2",
"formula_reduced": "ZrN2",
"formula_anonymous": "AB2",
"energy": -26.632692910000003,
"energy_per_atom": -8.877564303333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.91069291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.550000Z",
"spacegroup": 139
},
{
"id": "mp-1221051",
"created_at": "2022-09-04T14:39:18.010337Z",
"structure_string": "Nd20 Ti16 Ga4 O68\n1.0\n5.508581 0.000000 0.000000\n0.000000 7.736414 0.000000\n0.000000 3.933511 31.823429\nNd Ti Ga O\n20 16 4 68\ndirect\n0.236271 0.780179 0.917958 Nd\n0.729937 0.213698 0.580985 Nd\n0.270063 0.213698 0.080985 Nd\n0.763729 0.780179 0.417958 Nd\n0.251750 0.303270 0.902993 Nd\n0.746444 0.700599 0.596000 Nd\n0.253556 0.700599 0.096000 Nd\n0.748250 0.303270 0.402993 Nd\n0.760716 0.742649 0.006023 Nd\n0.260284 0.261653 0.491331 Nd\n0.739716 0.261653 0.991331 Nd\n0.239284 0.742649 0.506023 Nd\n0.123510 0.142770 0.721546 Nd\n0.630305 0.853760 0.779828 Nd\n0.369695 0.853760 0.279828 Nd\n0.876490 0.142770 0.221546 Nd\n0.185364 0.641828 0.703350 Nd\n0.701620 0.358025 0.801747 Nd\n0.298380 0.358025 0.301747 Nd\n0.814636 0.641828 0.203350 Nd\n0.740164 0.046451 0.906234 Ti\n0.230760 0.952391 0.592841 Ti\n0.769240 0.952391 0.092841 Ti\n0.259836 0.046451 0.406234 Ti\n0.199051 0.595273 0.822138 Ti\n0.683331 0.406162 0.679179 Ti\n0.316669 0.406162 0.179179 Ti\n0.800949 0.595273 0.322138 Ti\n0.201255 0.082206 0.823202 Ti\n0.691287 0.921103 0.676648 Ti\n0.308713 0.921103 0.176648 Ti\n0.798745 0.082206 0.323202 Ti\n0.253361 0.002516 0.998928 Ti\n0.746639 0.002516 0.498928 Ti\n0.232868 0.455853 0.593689 Ti\n0.767132 0.455853 0.093689 Ti\n0.252039 0.499995 0.999581 Ga\n0.747961 0.499995 0.499581 Ga\n0.734837 0.546777 0.905434 Ga\n0.265163 0.546777 0.405434 Ga\n0.332160 0.756548 0.997049 O\n0.837180 0.244775 0.504602 O\n0.162820 0.244775 0.004602 O\n0.667840 0.756548 0.497049 O\n0.464599 0.483564 0.948527 O\n0.967786 0.516834 0.551863 O\n0.032214 0.516834 0.051863 O\n0.535401 0.483564 0.448527 O\n0.402076 0.592422 0.773336 O\n0.892894 0.403475 0.726342 O\n0.107106 0.403475 0.226342 O\n0.597924 0.592422 0.273336 O\n0.530770 0.030508 0.035854 O\n0.033108 0.975586 0.464823 O\n0.966892 0.975586 0.964823 O\n0.469230 0.030508 0.535854 O\n0.418511 0.133442 0.779175 O\n0.912371 0.871083 0.720571 O\n0.087629 0.871083 0.220571 O\n0.581489 0.133442 0.279175 O\n0.669743 0.798437 0.912922 O\n0.170000 0.204887 0.589864 O\n0.830000 0.204887 0.089864 O\n0.330257 0.798437 0.412922 O\n0.393973 0.370764 0.702832 O\n0.913263 0.631139 0.795310 O\n0.086737 0.631139 0.295310 O\n0.606027 0.370764 0.202832 O\n0.531888 0.436206 0.035893 O\n0.031120 0.562095 0.464707 O\n0.968880 0.562095 0.964707 O\n0.468112 0.436206 0.535893 O\n0.133014 0.332002 0.829039 O\n0.647031 0.663685 0.671177 O\n0.352969 0.663685 0.171177 O\n0.866986 0.332002 0.329039 O\n0.036977 0.871545 0.636956 O\n0.537108 0.124726 0.862709 O\n0.462892 0.124726 0.362709 O\n0.963023 0.871545 0.136956 O\n0.823173 0.285273 0.918288 O\n0.323302 0.711018 0.580519 O\n0.676698 0.711018 0.080519 O\n0.176827 0.285273 0.418288 O\n0.550108 0.420812 0.618782 O\n0.050414 0.581276 0.880564 O\n0.949586 0.581276 0.380564 O\n0.449892 0.420812 0.118782 O\n0.460082 0.069614 0.950282 O\n0.965358 0.931459 0.550743 O\n0.034642 0.931459 0.050743 O\n0.539918 0.069614 0.450282 O\n0.040891 0.492350 0.637948 O\n0.523159 0.507092 0.859308 O\n0.476841 0.507092 0.359308 O\n0.959109 0.492350 0.137948 O\n0.424152 0.916554 0.711172 O\n0.930549 0.078073 0.789398 O\n0.069451 0.078073 0.289398 O\n0.575848 0.916554 0.211172 O\n0.293513 0.835001 0.829458 O\n0.784004 0.165893 0.670177 O\n0.215996 0.165893 0.170177 O\n0.706487 0.835001 0.329458 O\n0.547842 0.962608 0.618845 O\n0.051639 0.032097 0.881328 O\n0.948361 0.032097 0.381328 O\n0.452158 0.962608 0.118845 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Nd",
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-Nd-O-Ti",
"density": 6.14349534473484,
"density_atomic": 0.07963378166548649,
"volume": 1356.208354560757,
"volume_molar": 7.56229408430821,
"formula_full": "Nd20 Ti16 Ga4 O68",
"formula_reduced": "Nd5Ti4GaO17",
"formula_anonymous": "AB4C5D17",
"energy": -958.78597399,
"energy_per_atom": -8.877647907314815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.06997399,
"band_gap": 2.7574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.503000Z",
"spacegroup": 7
},
{
"id": "mp-754359",
"created_at": "2022-09-04T14:41:33.634109Z",
"structure_string": "Y6 Te1 O12\n1.0\n4.245825 -4.943002 0.000000\n4.245825 4.943002 0.000000\n-1.508833 0.000000 6.339063\nY Te O\n6 1 12\ndirect\n0.855424 0.390378 0.684522 Y\n0.609622 0.315478 0.144576 Y\n0.315478 0.144576 0.609622 Y\n0.684522 0.855424 0.390378 Y\n0.390378 0.684522 0.855424 Y\n0.144576 0.609622 0.315478 Y\n0.000000 0.000000 0.000000 Te\n0.928452 0.034071 0.703176 O\n0.965929 0.296824 0.071548 O\n0.593464 0.177094 0.432573 O\n0.822906 0.567427 0.406536 O\n0.296824 0.071548 0.965929 O\n0.567427 0.406536 0.822906 O\n0.432573 0.593464 0.177094 O\n0.703176 0.928452 0.034071 O\n0.177094 0.432573 0.593464 O\n0.406536 0.822906 0.567427 O\n0.034071 0.703176 0.928452 O\n0.071548 0.965929 0.296824 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Y",
"Te",
"O"
],
"chemical_system": "O-Te-Y",
"density": 5.323587462868501,
"density_atomic": 0.07140780133360751,
"volume": 266.0773703314935,
"volume_molar": 8.433449353615272,
"formula_full": "Y6 Te1 O12",
"formula_reduced": "Y6TeO12",
"formula_anonymous": "AB6C12",
"energy": -168.67590106,
"energy_per_atom": -8.877679003157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.43190106,
"band_gap": 2.4758,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.426000Z",
"spacegroup": 148
},
{
"id": "mp-1221000",
"created_at": "2022-09-04T14:39:26.162377Z",
"structure_string": "Na2 Ta2 W2 O12\n1.0\n-3.690180 3.713657 5.239108\n3.690180 -3.713657 5.239108\n3.690180 3.713657 -5.239108\nNa Ta W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.315502 0.066331 0.623839 O\n0.315502 0.691663 0.249171 O\n0.307723 0.057723 0.250000 O\n0.942492 0.691663 0.876161 O\n0.942492 0.066331 0.250829 O\n0.930380 0.680380 0.250000 O\n0.684498 0.933669 0.376161 O\n0.684498 0.308337 0.750829 O\n0.692277 0.942277 0.750000 O\n0.057508 0.308337 0.123839 O\n0.057508 0.933669 0.749171 O\n0.069620 0.319620 0.750000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Ta",
"W",
"O"
],
"chemical_system": "Na-O-Ta-W",
"density": 5.5944188553392795,
"density_atomic": 0.06267665678043643,
"volume": 287.18825994590105,
"volume_molar": 9.6082673667427,
"formula_full": "Na2 Ta2 W2 O12",
"formula_reduced": "NaTaWO6",
"formula_anonymous": "ABCD6",
"energy": -159.80280725,
"energy_per_atom": -8.87793373611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.68280725,
"band_gap": 3.2929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.576000Z",
"spacegroup": 74
},
{
"id": "mp-1178177",
"created_at": "2022-09-04T14:42:06.702073Z",
"structure_string": "Ho4 V4 O14\n1.0\n0.000000 5.051668 5.051668\n5.051668 0.000000 5.051668\n5.051668 5.051668 0.000000\nHo V O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ho\n0.125000 0.625000 0.625000 Ho\n0.625000 0.125000 0.625000 Ho\n0.625000 0.625000 0.125000 Ho\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.750000 0.750000 0.750000 O\n0.207136 0.792864 0.792864 O\n0.207136 0.792864 0.207136 O\n0.792864 0.792864 0.207136 O\n0.792864 0.207136 0.792864 O\n0.207136 0.207136 0.792864 O\n0.457136 0.042864 0.042864 O\n0.792864 0.207136 0.207136 O\n0.042864 0.457136 0.042864 O\n0.042864 0.042864 0.457136 O\n0.457136 0.457136 0.042864 O\n0.457136 0.042864 0.457136 O\n0.042864 0.457136 0.457136 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"V",
"O"
],
"chemical_system": "Ho-O-V",
"density": 7.0038289526849695,
"density_atomic": 0.08532735497220674,
"volume": 257.8305633306687,
"volume_molar": 7.05769065730628,
"formula_full": "Ho4 V4 O14",
"formula_reduced": "Ho2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -195.31470981,
"energy_per_atom": -8.877941355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.89670981,
"band_gap": 1.2503000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.668000Z",
"spacegroup": 227
}
]
}