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=is_stable&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=29",
"results": [
{
"id": "mp-1516899",
"created_at": "2022-09-04T14:42:11.412664Z",
"structure_string": "Na2 Pr2 Cu2 W2 O12\n1.0\n5.369335 0.000000 0.000000\n0.000000 5.369335 0.000000\n0.000000 0.000000 8.571917\nNa Pr Cu W O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Pr\n0.000000 0.500000 0.750000 Pr\n0.000000 0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 -0.000000 W\n0.000000 0.000000 0.271308 O\n0.500000 0.500000 0.228692 O\n0.000000 0.000000 0.728692 O\n0.500000 0.500000 0.771308 O\n0.316072 0.188628 0.006411 O\n0.683928 0.811372 0.006411 O\n0.811372 0.316072 0.993589 O\n0.188628 0.683928 0.993589 O\n0.816072 0.311372 0.506411 O\n0.183928 0.688628 0.506411 O\n0.311372 0.183928 0.493589 O\n0.688628 0.816072 0.493589 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Na-O-Pr-W",
"density": 6.817226434216915,
"density_atomic": 0.08093027878007138,
"volume": 247.1262956396103,
"volume_molar": 7.441146689195538,
"formula_full": "Na2 Pr2 Cu2 W2 O12",
"formula_reduced": "NaPrCuWO6",
"formula_anonymous": "ABCDE6",
"energy": -151.45066467,
"energy_per_atom": -7.572533233500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.33066467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.216000Z",
"spacegroup": 118
},
{
"id": "mp-759411",
"created_at": "2022-09-04T14:42:11.415712Z",
"structure_string": "Li6 Ti2 V4 O12\n1.0\n-2.943336 0.004917 0.016275\n-0.029211 1.392734 -5.856437\n-0.021886 -13.169295 0.128370\nLi Ti V O\n6 2 4 12\ndirect\n0.497648 0.833843 0.166814 Li\n0.997654 0.833839 0.666816 Li\n0.496166 0.506890 0.499687 Li\n0.996186 0.506796 0.999634 Li\n0.998802 0.159249 0.333514 Li\n0.498804 0.159205 0.833469 Li\n0.498260 0.333461 0.166720 Ti\n0.998266 0.333482 0.666728 Ti\n0.498006 0.671030 0.834008 V\n0.498312 0.995455 0.499345 V\n0.998014 0.671036 0.333969 V\n0.998247 0.995433 0.999364 V\n0.498233 0.247144 0.010295 O\n0.998279 0.247112 0.510288 O\n0.498035 0.419148 0.323035 O\n0.998026 0.419259 0.823093 O\n0.498124 0.909748 0.334426 O\n0.998102 0.909819 0.834456 O\n0.998136 0.756759 0.498885 O\n0.498085 0.756856 0.998927 O\n0.998088 0.564405 0.167479 O\n0.498092 0.564469 0.667508 O\n0.998261 0.102279 0.165867 O\n0.498272 0.102280 0.665880 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.908834273278073,
"density_atomic": 0.10596662726927081,
"volume": 226.4864006571977,
"volume_molar": 5.683054104097504,
"formula_full": "Li6 Ti2 V4 O12",
"formula_reduced": "Li3TiV2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.61504049,
"energy_per_atom": -7.775626687083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.57104049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0019426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.979000Z",
"spacegroup": 12
},
{
"id": "mp-869",
"created_at": "2022-09-04T14:42:11.435643Z",
"structure_string": "Ta1 Al3\n1.0\n-1.929600 1.929600 4.285384\n1.929600 -1.929600 4.285384\n1.929600 1.929600 -4.285384\nTa Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Al"
],
"chemical_system": "Al-Ta",
"density": 6.813775743499663,
"density_atomic": 0.06267230608996921,
"volume": 63.82404365746174,
"volume_molar": 9.608934369440497,
"formula_full": "Ta1 Al3",
"formula_reduced": "TaAl3",
"formula_anonymous": "AB3",
"energy": -24.36731399,
"energy_per_atom": -6.0918284975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.36731399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.995000Z",
"spacegroup": 139
},
{
"id": "mp-1097290",
"created_at": "2022-09-04T14:42:11.443106Z",
"structure_string": "Cu2 Pd1 Pt1\n1.0\n-8.188327 0.000000 -4.727534\n-8.023154 0.066350 4.441444\n-5.435105 7.386458 -0.041188\nCu Pd Pt\n2 1 1\ndirect\n0.747891 0.000000 0.000000 Cu\n0.252109 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Pd",
"Pt"
],
"chemical_system": "Cu-Pd-Pt",
"density": 1.300825110986134,
"density_atomic": 0.007311082628123733,
"volume": 547.1145934821055,
"volume_molar": 82.37002734498546,
"formula_full": "Cu2 Pd1 Pt1",
"formula_reduced": "Cu2PdPt",
"formula_anonymous": "ABC2",
"energy": -9.89513531,
"energy_per_atom": -2.4737838275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.89513531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.608000Z",
"spacegroup": 71
},
{
"id": "mp-1184801",
"created_at": "2022-09-04T14:42:11.465165Z",
"structure_string": "Gd1 U3\n1.0\n-2.185790 2.185790 4.814243\n2.185790 -2.185790 4.814243\n2.185790 2.185790 -4.814243\nGd U\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 U\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Gd",
"U"
],
"chemical_system": "Gd-U",
"density": 15.72643377994061,
"density_atomic": 0.04347655488290956,
"volume": 92.00361000941182,
"volume_molar": 13.85146724762057,
"formula_full": "Gd1 U3",
"formula_reduced": "GdU3",
"formula_anonymous": "AB3",
"energy": -45.86012656,
"energy_per_atom": -11.46503164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.86012656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6338498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.289000Z",
"spacegroup": 139
},
{
"id": "mp-771139",
"created_at": "2022-09-04T14:42:11.465862Z",
"structure_string": "Cs16 Hf4 O16\n1.0\n7.465165 0.000000 0.000000\n0.000000 11.899426 0.000000\n0.000000 4.449578 11.118739\nCs Hf O\n16 4 16\ndirect\n0.588555 0.298576 0.062476 Cs\n0.115713 0.415936 0.155200 Cs\n0.911445 0.798576 0.062476 Cs\n0.339783 0.107846 0.369054 Cs\n0.384287 0.915936 0.155200 Cs\n0.827348 0.207803 0.425959 Cs\n0.160217 0.607846 0.369054 Cs\n0.327348 0.292197 0.574041 Cs\n0.672652 0.707803 0.425959 Cs\n0.839783 0.392154 0.630946 Cs\n0.172652 0.792197 0.574041 Cs\n0.615713 0.084064 0.844800 Cs\n0.660217 0.892154 0.630946 Cs\n0.088555 0.201424 0.937524 Cs\n0.884287 0.584064 0.844800 Cs\n0.411445 0.701424 0.937524 Cs\n0.874911 0.008609 0.242714 Hf\n0.625089 0.508609 0.242714 Hf\n0.374911 0.491391 0.757286 Hf\n0.125089 0.991391 0.757286 Hf\n0.768064 0.022696 0.087338 O\n0.011070 0.158490 0.217751 O\n0.731936 0.522696 0.087338 O\n0.471226 0.362603 0.304108 O\n0.488930 0.658490 0.217751 O\n0.818646 0.490125 0.360270 O\n0.028774 0.862603 0.304108 O\n0.318646 0.009875 0.639730 O\n0.681354 0.990125 0.360270 O\n0.971226 0.137397 0.695892 O\n0.181354 0.509875 0.639730 O\n0.511070 0.341510 0.782249 O\n0.528774 0.637397 0.695892 O\n0.268064 0.477304 0.912662 O\n0.988930 0.841510 0.782249 O\n0.231936 0.977304 0.912662 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Hf",
"O"
],
"chemical_system": "Cs-Hf-O",
"density": 5.205835907057905,
"density_atomic": 0.0364486578743641,
"volume": 987.6906887515422,
"volume_molar": 16.522256541675382,
"formula_full": "Cs16 Hf4 O16",
"formula_reduced": "Cs4HfO4",
"formula_anonymous": "AB4C4",
"energy": -217.52570674,
"energy_per_atom": -6.042380742777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.53370674,
"band_gap": 2.7399000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.108000Z",
"spacegroup": 14
},
{
"id": "mp-770322",
"created_at": "2022-09-04T14:42:11.379499Z",
"structure_string": "Rb8 Pr4 O12\n1.0\n0.000000 5.518634 11.527977\n3.971094 0.000000 11.527977\n3.971094 5.518634 0.000000\nRb Pr O\n8 4 12\ndirect\n0.995940 0.995940 0.504060 Rb\n0.745940 0.745940 0.254060 Rb\n0.421956 0.421956 0.578044 Rb\n0.578044 0.578044 0.421956 Rb\n0.671956 0.671956 0.828044 Rb\n0.828044 0.828044 0.671956 Rb\n0.504060 0.504060 0.995940 Rb\n0.254060 0.254060 0.745940 Rb\n0.085680 0.085680 0.914320 Pr\n0.914320 0.914320 0.085680 Pr\n0.335680 0.335680 0.164320 Pr\n0.164320 0.164320 0.335680 Pr\n0.178610 0.821390 0.821390 O\n0.141599 0.661454 0.298129 O\n0.898818 0.298129 0.661453 O\n0.661453 0.141599 0.898818 O\n0.298129 0.898818 0.141599 O\n0.428610 0.071390 0.071390 O\n0.821390 0.178610 0.178610 O\n0.951871 0.351182 0.108401 O\n0.588547 0.108401 0.351182 O\n0.351182 0.951871 0.588547 O\n0.108401 0.588546 0.951871 O\n0.071390 0.428610 0.428610 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Pr",
"O"
],
"chemical_system": "O-Pr-Rb",
"density": 4.73037336052968,
"density_atomic": 0.04749920983417856,
"volume": 505.27156312252055,
"volume_molar": 12.678401979787683,
"formula_full": "Rb8 Pr4 O12",
"formula_reduced": "Rb2PrO3",
"formula_anonymous": "AB2C3",
"energy": -139.97794906,
"energy_per_atom": -5.832414544166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.73394906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9989685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.178000Z",
"spacegroup": 70
},
{
"id": "mp-1234943",
"created_at": "2022-09-04T14:42:11.764606Z",
"structure_string": "Pr4 Mg1 Te8 O22\n1.0\n5.374189 0.068123 0.560625\n2.570020 6.327719 1.251776\n-1.094463 0.437237 17.698866\nPr Mg Te O\n4 1 8 22\ndirect\n0.250948 0.661089 0.518243 Pr\n0.233148 0.836785 0.992558 Pr\n0.953691 0.273556 0.450081 Pr\n0.509020 0.225796 0.060143 Pr\n0.660537 0.945343 0.879501 Mg\n0.797207 0.481541 0.666490 Te\n0.125768 0.902223 0.754191 Te\n0.403656 0.461279 0.301817 Te\n0.108252 0.050364 0.211492 Te\n0.998476 0.407132 0.911062 Te\n0.574218 0.060783 0.602307 Te\n0.772792 0.630833 0.141706 Te\n0.635492 0.876931 0.368752 Te\n0.109344 0.187460 0.705326 O\n0.129067 0.753801 0.261104 O\n0.008120 0.958949 0.857866 O\n0.068655 0.579751 0.641285 O\n0.748390 0.131097 0.183357 O\n0.134431 0.360550 0.329148 O\n0.389383 0.112925 0.941112 O\n0.709118 0.404977 0.575976 O\n0.300771 0.965389 0.121520 O\n0.494877 0.530301 0.394137 O\n0.880305 0.223055 0.981943 O\n0.312717 0.268622 0.528975 O\n0.732224 0.114080 0.367618 O\n0.103186 0.383316 0.143254 O\n0.486235 0.812556 0.606204 O\n0.655202 0.664829 0.908483 O\n0.338849 0.944629 0.435712 O\n0.558765 0.554866 0.080169 O\n0.871768 0.989309 0.535921 O\n0.175723 0.516111 0.972589 O\n0.894650 0.663228 0.440850 O\n0.837513 0.835063 0.065617 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Pr-Te",
"density": 5.4241387035821225,
"density_atomic": 0.0583087354696836,
"volume": 600.2531133297774,
"volume_molar": 10.328024971714719,
"formula_full": "Pr4 Mg1 Te8 O22",
"formula_reduced": "Pr4Mg(Te4O11)2",
"formula_anonymous": "AB4C8D22",
"energy": -233.33673417,
"energy_per_atom": -6.666763833428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.22273417,
"band_gap": 1.5723000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.849000Z",
"spacegroup": 1
},
{
"id": "mp-1106288",
"created_at": "2022-09-04T14:42:11.821676Z",
"structure_string": "Zr10 Sb6 Se2\n1.0\n4.281935 -7.416528 0.000000\n4.281935 7.416528 0.000000\n0.000000 0.000000 6.180740\nZr Sb Se\n10 6 2\ndirect\n0.739167 0.739167 0.250000 Zr\n0.260833 0.000000 0.250000 Zr\n0.000000 0.260833 0.250000 Zr\n0.260833 0.260833 0.750000 Zr\n0.739167 0.000000 0.750000 Zr\n0.000000 0.739167 0.750000 Zr\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.395156 0.395156 0.250000 Sb\n0.604844 0.000000 0.250000 Sb\n0.000000 0.604844 0.250000 Sb\n0.604844 0.604844 0.750000 Sb\n0.395156 0.000000 0.750000 Sb\n0.000000 0.395156 0.750000 Sb\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"Se"
],
"chemical_system": "Sb-Se-Zr",
"density": 7.6170026031208335,
"density_atomic": 0.045852320932758886,
"volume": 392.5646430503809,
"volume_molar": 13.133775210269718,
"formula_full": "Zr10 Sb6 Se2",
"formula_reduced": "Zr5Sb3Se",
"formula_anonymous": "AB3C5",
"energy": -134.42690866,
"energy_per_atom": -7.468161592222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.33090866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.514000Z",
"spacegroup": 193
},
{
"id": "mp-1417269",
"created_at": "2022-09-04T14:42:11.825505Z",
"structure_string": "Fe2 N2\n1.0\n3.438948 0.000000 0.000000\n0.000000 3.438948 0.000000\n0.000000 0.000000 4.764827\nFe N\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 4.1167805625231875,
"density_atomic": 0.07098419089045549,
"volume": 56.35057538618558,
"volume_molar": 8.483777422065023,
"formula_full": "Fe2 N2",
"formula_reduced": "FeN",
"formula_anonymous": "AB",
"energy": -30.68154334,
"energy_per_atom": -7.670385835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.95954334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.360926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.542000Z",
"spacegroup": 131
},
{
"id": "mp-675355",
"created_at": "2022-09-04T14:42:11.856757Z",
"structure_string": "Sr4 V6 O18\n1.0\n7.109100 0.000000 0.000000\n-3.340725 6.676972 0.000000\n-1.847937 -3.265819 8.212831\nSr V O\n4 6 18\ndirect\n0.120994 0.875006 0.751585 Sr\n0.300372 0.554845 0.099788 Sr\n0.698428 0.450627 0.900971 Sr\n0.876017 0.121654 0.248295 Sr\n0.090201 0.343246 0.682922 V\n0.667007 0.918060 0.841229 V\n0.496544 0.526002 0.491230 V\n0.331690 0.082519 0.158449 V\n0.504435 0.035270 0.509146 V\n0.910630 0.657938 0.317155 V\n0.046817 0.521107 0.810815 O\n0.170459 0.889542 0.446903 O\n0.076333 0.861252 0.039574 O\n0.218415 0.440485 0.548492 O\n0.261036 0.288738 0.805964 O\n0.538780 0.820992 0.967954 O\n0.488847 0.000929 0.279193 O\n0.475127 0.716837 0.427015 O\n0.293558 0.284638 0.276131 O\n0.702827 0.714107 0.722856 O\n0.541090 0.287073 0.573766 O\n0.506306 0.996562 0.720882 O\n0.462172 0.178347 0.032724 O\n0.738459 0.708304 0.191004 O\n0.778613 0.561434 0.449871 O\n0.922253 0.138943 0.959192 O\n0.827516 0.114887 0.554641 O\n0.956334 0.479719 0.192254 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 4.021503052615497,
"density_atomic": 0.07182422802819653,
"volume": 389.8405979248095,
"volume_molar": 8.384553409520596,
"formula_full": "Sr4 V6 O18",
"formula_reduced": "Sr2V3O9",
"formula_anonymous": "A2B3C9",
"energy": -229.18151959,
"energy_per_atom": -8.185054271071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.61551959,
"band_gap": 1.7808000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.192000Z",
"spacegroup": 1
},
{
"id": "mp-777849",
"created_at": "2022-09-04T14:42:10.269165Z",
"structure_string": "Nb3 P6 W1 O24\n1.0\n7.914252 -4.433427 0.000000\n7.914252 4.433427 0.000000\n5.430723 0.000000 7.266216\nNb P W O\n3 6 1 24\ndirect\n0.859666 0.859666 0.859666 Nb\n0.641644 0.641644 0.641644 Nb\n0.359869 0.359869 0.359869 Nb\n0.534111 0.966043 0.250591 P\n0.250591 0.534111 0.966043 P\n0.966043 0.250591 0.534111 P\n0.031978 0.749527 0.467856 P\n0.749527 0.467856 0.031978 P\n0.467856 0.031978 0.749527 P\n0.141633 0.141633 0.141633 W\n0.507838 0.866052 0.709780 O\n0.866052 0.709780 0.507838 O\n0.712202 0.936768 0.079972 O\n0.709780 0.507838 0.866052 O\n0.572733 0.791479 0.419329 O\n0.373345 0.980276 0.228894 O\n0.079972 0.712202 0.936768 O\n0.419329 0.572733 0.791479 O\n0.791479 0.419329 0.572733 O\n0.001705 0.775846 0.639176 O\n0.055079 0.910678 0.293421 O\n0.775846 0.639176 0.001705 O\n0.228894 0.373345 0.980276 O\n0.936768 0.079972 0.712202 O\n0.980276 0.228894 0.373345 O\n0.205935 0.573187 0.444804 O\n0.573187 0.444804 0.205935 O\n0.910678 0.293421 0.055079 O\n0.639176 0.001705 0.775846 O\n0.444804 0.205935 0.573187 O\n0.280300 0.503466 0.134815 O\n0.293421 0.055079 0.910678 O\n0.134815 0.280300 0.503466 O\n0.503466 0.134815 0.280300 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"P",
"W",
"O"
],
"chemical_system": "Nb-O-P-W",
"density": 3.3620488542767855,
"density_atomic": 0.06667932289362005,
"volume": 509.9031982409821,
"volume_molar": 9.03149656994523,
"formula_full": "Nb3 P6 W1 O24",
"formula_reduced": "Nb3P6WO24",
"formula_anonymous": "AB3C6D24",
"energy": -289.04838509,
"energy_per_atom": -8.501423090882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.12238509,
"band_gap": 1.0375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.636000Z",
"spacegroup": 146
}
]
}