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=12123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12121",
"results": [
{
"id": "mp-865020",
"created_at": "2022-09-04T14:47:59.049767Z",
"structure_string": "Hf1 Mg1 Ir2\n1.0\n0.000000 3.195674 3.195674\n3.195674 0.000000 3.195674\n3.195674 3.195674 0.000000\nHf Mg Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Ir"
],
"chemical_system": "Hf-Ir-Mg",
"density": 14.939607541964476,
"density_atomic": 0.061283362741253476,
"volume": 65.27056971218327,
"volume_molar": 9.826713957304008,
"formula_full": "Hf1 Mg1 Ir2",
"formula_reduced": "HfMgIr2",
"formula_anonymous": "ABC2",
"energy": -32.61804698,
"energy_per_atom": -8.154511745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.61804698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.364000Z",
"spacegroup": 225
},
{
"id": "mp-1187712",
"created_at": "2022-09-04T14:47:59.050889Z",
"structure_string": "Tm2 Zr6\n1.0\n3.316723 -5.744733 0.000000\n3.316723 5.744733 0.000000\n0.000000 0.000000 5.207881\nTm Zr\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.162428 0.324856 0.250000 Zr\n0.675144 0.837572 0.250000 Zr\n0.162428 0.837572 0.250000 Zr\n0.837572 0.675144 0.750000 Zr\n0.324856 0.162428 0.750000 Zr\n0.837572 0.162428 0.750000 Zr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tm",
"Zr"
],
"chemical_system": "Tm-Zr",
"density": 7.406729725665605,
"density_atomic": 0.04031065808556891,
"volume": 198.45868015893234,
"volume_molar": 14.939326337011371,
"formula_full": "Tm2 Zr6",
"formula_reduced": "TmZr3",
"formula_anonymous": "AB3",
"energy": -60.0997214,
"energy_per_atom": -7.512465175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.0997214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.187000Z",
"spacegroup": 194
},
{
"id": "mp-17989",
"created_at": "2022-09-04T14:47:59.064342Z",
"structure_string": "K12 P4 S16\n1.0\n9.143967 0.000000 0.000000\n0.000000 9.321273 0.000000\n0.000000 0.000000 10.663439\nK P S\n12 4 16\ndirect\n0.639922 0.420929 0.250000 K\n0.860078 0.920929 0.750000 K\n0.139922 0.079071 0.250000 K\n0.360078 0.579071 0.750000 K\n0.444929 0.797725 0.044506 K\n0.055071 0.297725 0.955494 K\n0.944929 0.702275 0.455494 K\n0.555071 0.202275 0.544506 K\n0.555071 0.202275 0.955494 K\n0.944929 0.702275 0.044506 K\n0.055071 0.297725 0.544506 K\n0.444929 0.797725 0.455494 K\n0.722047 0.980634 0.250000 P\n0.777953 0.480634 0.750000 P\n0.222047 0.519366 0.250000 P\n0.277953 0.019366 0.750000 P\n0.693574 0.761066 0.250000 S\n0.806426 0.261066 0.750000 S\n0.193574 0.738934 0.250000 S\n0.306426 0.238934 0.750000 S\n0.519926 0.081146 0.250000 S\n0.980074 0.581146 0.750000 S\n0.019926 0.418854 0.250000 S\n0.480074 0.918854 0.750000 S\n0.834469 0.037550 0.090360 S\n0.665531 0.537550 0.909640 S\n0.334469 0.462450 0.409640 S\n0.165531 0.962450 0.590360 S\n0.165531 0.962450 0.909640 S\n0.334469 0.462450 0.090360 S\n0.665531 0.537550 0.590360 S\n0.834469 0.037550 0.409640 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"P",
"S"
],
"chemical_system": "K-P-S",
"density": 2.0208872058556735,
"density_atomic": 0.03520811804441936,
"volume": 908.8812971948138,
"volume_molar": 17.104409705745507,
"formula_full": "K12 P4 S16",
"formula_reduced": "K3PS4",
"formula_anonymous": "AB3C4",
"energy": -141.13915411,
"energy_per_atom": -4.4105985659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.09115411,
"band_gap": 2.7739000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.726000Z",
"spacegroup": 62
},
{
"id": "mp-755026",
"created_at": "2022-09-04T14:47:59.098506Z",
"structure_string": "La4 Pt4 O14\n1.0\n0.000000 5.313595 5.313595\n5.313595 0.000000 5.313595\n5.313595 5.313595 0.000000\nLa Pt O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.708214 0.291786 0.291786 O\n0.708214 0.708214 0.291786 O\n0.291786 0.708214 0.291786 O\n0.000000 0.000000 0.000000 O\n0.708214 0.291786 0.708214 O\n0.958214 0.541786 0.541786 O\n0.291786 0.708214 0.708214 O\n0.541786 0.958214 0.541786 O\n0.250000 0.250000 0.250000 O\n0.958214 0.541786 0.958214 O\n0.541786 0.541786 0.958214 O\n0.958214 0.958214 0.541786 O\n0.541786 0.958214 0.958214 O\n0.291786 0.291786 0.708214 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Pt",
"O"
],
"chemical_system": "La-O-Pt",
"density": 8.63305060578865,
"density_atomic": 0.07332082388931192,
"volume": 300.0511837293603,
"volume_molar": 8.213411198285588,
"formula_full": "La4 Pt4 O14",
"formula_reduced": "La2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.47510848,
"energy_per_atom": -7.52159584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.85710848,
"band_gap": 0.9644000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.759000Z",
"spacegroup": 227
},
{
"id": "mp-1232369",
"created_at": "2022-09-04T14:48:00.030106Z",
"structure_string": "Mg2 Cd2 Te4\n1.0\n-3.280853 3.280853 6.577371\n3.280853 -3.280853 6.577371\n3.280853 3.280853 -6.577371\nMg Cd Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.631756 0.625000 0.506756 Te\n0.118244 0.125000 0.493244 Te\n0.875000 0.368244 0.993244 Te\n0.375000 0.881756 0.006756 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Te"
],
"chemical_system": "Cd-Mg-Te",
"density": 4.596065532930707,
"density_atomic": 0.028249067239978068,
"volume": 283.1951912620465,
"volume_molar": 21.318016304189573,
"formula_full": "Mg2 Cd2 Te4",
"formula_reduced": "MgCdTe2",
"formula_anonymous": "ABC2",
"energy": -24.62005754,
"energy_per_atom": -3.0775071925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.93205754,
"band_gap": 1.8727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.854000Z",
"spacegroup": 122
},
{
"id": "mp-624249",
"created_at": "2022-09-04T14:47:58.802285Z",
"structure_string": "Zn4 C16 N24\n1.0\n7.692312 0.000000 0.000000\n0.000000 7.707882 0.000000\n0.000000 0.000000 12.136811\nZn C N\n4 16 24\ndirect\n0.750000 0.730903 0.151611 Zn\n0.250000 0.269097 0.848389 Zn\n0.250000 0.769097 0.651611 Zn\n0.750000 0.230903 0.348389 Zn\n0.250000 0.418266 0.522468 C\n0.250000 0.622017 0.974726 C\n0.750000 0.877983 0.474726 C\n0.250000 0.918266 0.977532 C\n0.601101 0.722947 0.772222 C\n0.398899 0.777053 0.272222 C\n0.601101 0.222947 0.727778 C\n0.750000 0.377983 0.025274 C\n0.101101 0.277053 0.227778 C\n0.898899 0.222947 0.727778 C\n0.101101 0.777053 0.272222 C\n0.398899 0.277053 0.227778 C\n0.750000 0.581734 0.477532 C\n0.898899 0.722947 0.772222 C\n0.750000 0.081734 0.022468 C\n0.250000 0.122017 0.525274 C\n0.041489 0.762325 0.746817 N\n0.250000 0.269089 0.474676 N\n0.750000 0.171909 0.692439 N\n0.750000 0.439597 0.442438 N\n0.750000 0.230911 0.974676 N\n0.958511 0.237675 0.253183 N\n0.041489 0.262325 0.753183 N\n0.250000 0.328091 0.192439 N\n0.750000 0.017775 0.436193 N\n0.250000 0.828091 0.307561 N\n0.458511 0.762325 0.746817 N\n0.250000 0.560403 0.557562 N\n0.541489 0.237675 0.253183 N\n0.958511 0.737675 0.246817 N\n0.250000 0.769089 0.025324 N\n0.250000 0.060403 0.942438 N\n0.458511 0.262325 0.753183 N\n0.250000 0.982225 0.563807 N\n0.750000 0.671909 0.807561 N\n0.750000 0.517775 0.063807 N\n0.250000 0.482225 0.936193 N\n0.750000 0.939597 0.057562 N\n0.750000 0.730911 0.525324 N\n0.541489 0.737675 0.246817 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Zn",
"density": 1.8228967030069465,
"density_atomic": 0.06114432277897616,
"volume": 719.6089187061688,
"volume_molar": 9.849059546818058,
"formula_full": "Zn4 C16 N24",
"formula_reduced": "Zn(C2N3)2",
"formula_anonymous": "AB4C6",
"energy": -351.47859982,
"energy_per_atom": -7.988149995909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.81459982,
"band_gap": 4.6805,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.844000Z",
"spacegroup": 62
},
{
"id": "mp-1234488",
"created_at": "2022-09-04T14:47:58.805380Z",
"structure_string": "Sr2 Ca1 H8 O6\n1.0\n3.879195 -0.164825 0.040210\n-0.320035 7.584449 0.336651\n0.055629 0.649650 8.537597\nSr Ca H O\n2 1 8 6\ndirect\n0.995326 0.798517 0.682491 Sr\n0.016220 0.196053 0.134336 Sr\n0.589834 0.504082 0.392496 Ca\n0.237879 0.119755 0.788324 H\n0.825362 0.118937 0.786587 H\n0.735799 0.869402 0.313391 H\n0.144233 0.851534 0.312637 H\n0.541576 0.102514 0.584618 H\n0.467672 0.886591 0.114047 H\n0.420251 0.485848 0.705878 H\n0.553368 0.507764 0.069252 H\n0.034150 0.150557 0.851526 O\n0.924711 0.803587 0.375751 O\n0.524259 0.019226 0.682992 O\n0.471011 0.961785 0.200510 O\n0.471552 0.595502 0.634310 O\n0.546798 0.403344 0.150059 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O-Sr",
"density": 2.1225277798032494,
"density_atomic": 0.06803749553001215,
"volume": 249.86222475665784,
"volume_molar": 8.851208753478533,
"formula_full": "Sr2 Ca1 H8 O6",
"formula_reduced": "Sr2Ca(H4O3)2",
"formula_anonymous": "AB2C6D8",
"energy": -90.19436541,
"energy_per_atom": -5.305550906470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.07236541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.085000Z",
"spacegroup": 1
},
{
"id": "mp-1187958",
"created_at": "2022-09-04T14:47:58.808750Z",
"structure_string": "Yb2 Zn1 Sn1\n1.0\n0.000000 3.741794 3.741794\n3.741794 0.000000 3.741794\n3.741794 3.741794 0.000000\nYb Zn Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Sn"
],
"chemical_system": "Sn-Yb-Zn",
"density": 8.402690810157203,
"density_atomic": 0.0381759956838939,
"volume": 104.77788275965159,
"volume_molar": 15.77467896283498,
"formula_full": "Yb2 Zn1 Sn1",
"formula_reduced": "Yb2ZnSn",
"formula_anonymous": "ABC2",
"energy": -10.63106634,
"energy_per_atom": -2.657766585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.63106634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.450000Z",
"spacegroup": 225
},
{
"id": "mp-7604",
"created_at": "2022-09-04T14:47:58.811533Z",
"structure_string": "Mg3 N1 F3\n1.0\n4.261301 0.000000 0.000000\n0.000000 4.261301 0.000000\n0.000000 0.000000 4.261301\nMg N F\n3 1 3\ndirect\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mg",
"N",
"F"
],
"chemical_system": "F-Mg-N",
"density": 3.088405279111448,
"density_atomic": 0.0904630870757282,
"volume": 77.37962771644284,
"volume_molar": 6.657014429497373,
"formula_full": "Mg3 N1 F3",
"formula_reduced": "Mg3NF3",
"formula_anonymous": "AB3C3",
"energy": -38.40757538,
"energy_per_atom": -5.486796482857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.66057538,
"band_gap": 3.5818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.914000Z",
"spacegroup": 221
},
{
"id": "mp-634896",
"created_at": "2022-09-04T14:47:58.813962Z",
"structure_string": "Y2 O2 F2\n1.0\n2.037065 3.562007 0.000000\n-2.037065 3.562007 0.000000\n0.000000 1.447381 5.165336\nY O F\n2 2 2\ndirect\n0.211323 0.211323 0.767476 Y\n0.788677 0.788677 0.232524 Y\n0.877244 0.877244 0.826586 O\n0.122756 0.122756 0.173414 O\n0.597590 0.597590 0.648370 F\n0.402410 0.402410 0.351630 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"O",
"F"
],
"chemical_system": "F-O-Y",
"density": 5.489527639620946,
"density_atomic": 0.08004293814429422,
"volume": 74.95976708380867,
"volume_molar": 7.523637811925175,
"formula_full": "Y2 O2 F2",
"formula_reduced": "YOF",
"formula_anonymous": "ABC",
"energy": -50.23945736,
"energy_per_atom": -8.373242893333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.94145736,
"band_gap": 4.8674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.154000Z",
"spacegroup": 12
},
{
"id": "mp-568851",
"created_at": "2022-09-04T14:47:58.820083Z",
"structure_string": "Lu8 Ni8 Ge8\n1.0\n2.062011 -10.993646 0.000000\n2.062011 10.993646 0.000000\n0.000000 0.000000 9.161368\nLu Ni Ge\n8 8 8\ndirect\n0.115038 0.884962 0.250000 Lu\n0.583329 0.416671 0.559609 Lu\n0.725811 0.274189 0.750000 Lu\n0.416671 0.583329 0.440391 Lu\n0.416671 0.583329 0.059609 Lu\n0.274189 0.725811 0.250000 Lu\n0.884962 0.115038 0.750000 Lu\n0.583329 0.416671 0.940391 Lu\n0.028052 0.971948 0.750000 Ni\n0.809274 0.190726 0.482662 Ni\n0.190726 0.809274 0.982662 Ni\n0.971948 0.028052 0.250000 Ni\n0.809274 0.190726 0.017338 Ni\n0.190726 0.809274 0.517338 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.474638 0.525362 0.750000 Ge\n0.863629 0.136371 0.250000 Ge\n0.699612 0.300388 0.397158 Ge\n0.136371 0.863629 0.750000 Ge\n0.300388 0.699612 0.897158 Ge\n0.300388 0.699612 0.602842 Ge\n0.699612 0.300388 0.102842 Ge\n0.525362 0.474638 0.250000 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Ge"
],
"chemical_system": "Ge-Lu-Ni",
"density": 9.796334324434223,
"density_atomic": 0.05778141744589604,
"volume": 415.35845018811693,
"volume_molar": 10.422279387034534,
"formula_full": "Lu8 Ni8 Ge8",
"formula_reduced": "LuNiGe",
"formula_anonymous": "ABC",
"energy": -136.69962983,
"energy_per_atom": -5.695817909583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.69962983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.690000Z",
"spacegroup": 63
},
{
"id": "mp-553978",
"created_at": "2022-09-04T14:47:58.823717Z",
"structure_string": "K12 Se12 N12 O24\n1.0\n13.045654 0.000000 0.000000\n0.000000 7.601583 0.000000\n0.000000 4.909505 11.080443\nK Se N O\n12 12 12 24\ndirect\n0.140148 0.399051 0.429947 K\n0.750438 0.192539 0.904305 K\n0.359852 0.399051 0.929947 K\n0.640148 0.600949 0.070053 K\n0.250438 0.807461 0.595695 K\n0.859852 0.600949 0.570053 K\n0.249562 0.807461 0.095695 K\n0.077664 0.279192 0.870037 K\n0.577664 0.720808 0.629963 K\n0.749562 0.192539 0.404305 K\n0.922336 0.720808 0.129963 K\n0.422336 0.279192 0.370037 K\n0.561234 0.114939 0.156571 Se\n0.061234 0.885061 0.343429 Se\n0.936273 0.207995 0.166106 Se\n0.333969 0.246908 0.683098 Se\n0.666031 0.753092 0.316902 Se\n0.563727 0.207995 0.666106 Se\n0.833969 0.753092 0.816902 Se\n0.436273 0.792005 0.333894 Se\n0.438766 0.885061 0.843429 Se\n0.166031 0.246908 0.183098 Se\n0.063727 0.792005 0.833894 Se\n0.938766 0.114939 0.656571 Se\n0.334269 0.049155 0.830552 N\n0.665731 0.950845 0.169448 N\n0.165731 0.049155 0.330552 N\n0.562909 0.999999 0.810378 N\n0.437091 0.000001 0.189622 N\n0.956072 0.631780 0.850122 N\n0.834269 0.950845 0.669448 N\n0.543928 0.631780 0.350122 N\n0.062909 0.000001 0.689622 N\n0.456072 0.368220 0.649878 N\n0.043928 0.368220 0.149878 N\n0.937091 0.999999 0.310378 N\n0.941393 0.262972 0.511584 O\n0.571760 0.136809 0.553099 O\n0.058607 0.737028 0.488416 O\n0.702796 0.817251 0.427575 O\n0.928240 0.136809 0.053099 O\n0.336971 0.660485 0.328297 O\n0.253398 0.402274 0.700752 O\n0.202796 0.182749 0.072425 O\n0.663029 0.339515 0.671703 O\n0.417134 0.758878 0.760191 O\n0.428240 0.863191 0.446901 O\n0.753398 0.597726 0.799248 O\n0.917134 0.241122 0.739809 O\n0.297204 0.182749 0.572425 O\n0.797204 0.817251 0.927575 O\n0.746602 0.597726 0.299248 O\n0.246602 0.402274 0.200752 O\n0.836971 0.339515 0.171703 O\n0.082866 0.758878 0.260191 O\n0.558607 0.262972 0.011584 O\n0.163029 0.660485 0.828297 O\n0.582866 0.241122 0.239809 O\n0.071760 0.863191 0.946901 O\n0.441393 0.737028 0.988416 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Se",
"N",
"O"
],
"chemical_system": "K-N-O-Se",
"density": 2.97519947119423,
"density_atomic": 0.054603971170974264,
"volume": 1098.8211793631247,
"volume_molar": 11.028759686989908,
"formula_full": "K12 Se12 N12 O24",
"formula_reduced": "KSeNO2",
"formula_anonymous": "ABCD2",
"energy": -327.84897582,
"energy_per_atom": -5.4641495970000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.02897582,
"band_gap": 2.7136,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.096000Z",
"spacegroup": 14
}
]
}