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=12133",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12131",
"results": [
{
"id": "mp-1199212",
"created_at": "2022-09-04T14:47:29.490994Z",
"structure_string": "Hg4 Sb8 F52\n1.0\n9.991193 0.000000 0.000000\n0.000000 9.914642 0.000000\n0.000000 4.065851 10.476108\nHg Sb F\n4 8 52\ndirect\n0.090133 0.481074 0.759960 Hg\n0.590133 0.018926 0.240040 Hg\n0.909867 0.518926 0.240040 Hg\n0.409867 0.981074 0.759960 Hg\n0.416887 0.731070 0.585111 Sb\n0.916887 0.768930 0.414889 Sb\n0.583113 0.268930 0.414889 Sb\n0.083113 0.231070 0.585111 Sb\n0.269398 0.117930 0.054669 Sb\n0.769398 0.382070 0.945331 Sb\n0.730602 0.882070 0.945331 Sb\n0.230602 0.617930 0.054669 Sb\n0.044484 0.735110 0.743627 F\n0.544484 0.764890 0.256373 F\n0.955516 0.264890 0.256373 F\n0.455516 0.235110 0.743627 F\n0.986197 0.282319 0.713545 F\n0.486197 0.217681 0.286455 F\n0.013803 0.717681 0.286455 F\n0.513803 0.782319 0.713545 F\n0.308652 0.589062 0.717111 F\n0.808652 0.910938 0.282889 F\n0.691348 0.410938 0.282889 F\n0.191348 0.089062 0.717111 F\n0.203804 0.378349 0.597055 F\n0.703804 0.121651 0.402945 F\n0.796196 0.621651 0.402945 F\n0.296196 0.878349 0.597055 F\n0.020256 0.622121 0.544390 F\n0.520256 0.877879 0.455610 F\n0.979744 0.377879 0.455610 F\n0.479744 0.122121 0.544390 F\n0.544991 0.586940 0.596887 F\n0.044991 0.913060 0.403113 F\n0.455009 0.413060 0.403113 F\n0.955009 0.086940 0.596887 F\n0.312273 0.700034 0.457117 F\n0.812273 0.799966 0.542883 F\n0.687727 0.299966 0.542883 F\n0.187727 0.200034 0.457117 F\n0.205819 0.259334 0.894617 F\n0.705819 0.240666 0.105383 F\n0.794181 0.740666 0.105383 F\n0.294181 0.759334 0.894617 F\n0.856887 0.517256 0.792062 F\n0.356887 0.982744 0.207938 F\n0.143113 0.482744 0.207938 F\n0.643113 0.017256 0.792062 F\n0.194853 0.222467 0.152722 F\n0.694853 0.277533 0.847278 F\n0.805147 0.777533 0.847278 F\n0.305147 0.722467 0.152722 F\n0.434487 0.220984 0.032359 F\n0.934487 0.279016 0.967641 F\n0.565513 0.779016 0.967641 F\n0.065513 0.720984 0.032359 F\n0.115034 0.001738 0.080028 F\n0.615034 0.498262 0.919972 F\n0.884966 0.998262 0.919972 F\n0.384966 0.501738 0.080028 F\n0.153317 0.509412 0.957708 F\n0.653317 0.990588 0.042292 F\n0.846683 0.490588 0.042292 F\n0.346683 0.009412 0.957708 F\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Hg",
"Sb",
"F"
],
"chemical_system": "F-Hg-Sb",
"density": 4.4233251886090565,
"density_atomic": 0.06167165759511143,
"volume": 1037.7538482940522,
"volume_molar": 9.764843357278858,
"formula_full": "Hg4 Sb8 F52",
"formula_reduced": "HgSb2F13",
"formula_anonymous": "AB2C13",
"energy": -279.62263009000003,
"energy_per_atom": -4.3691035951562505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.59863009,
"band_gap": 0.2018999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9989903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.009000Z",
"spacegroup": 14
},
{
"id": "mp-1104046",
"created_at": "2022-09-04T14:47:29.500565Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n1.969517 7.802259 0.000000\n-1.969517 7.802259 0.000000\n0.000000 1.253564 9.684667\nTb Se N O\n6 4 2 2\ndirect\n0.391438 0.391438 0.945823 Tb\n0.608562 0.608562 0.054177 Tb\n0.043891 0.043891 0.739431 Tb\n0.956109 0.956109 0.260569 Tb\n0.197653 0.197653 0.325125 Tb\n0.802347 0.802347 0.674875 Tb\n0.212074 0.212074 0.849901 Se\n0.787926 0.787926 0.150099 Se\n0.371035 0.371035 0.473653 Se\n0.628965 0.628965 0.526347 Se\n0.098102 0.098102 0.187122 N\n0.901898 0.901898 0.812878 N\n0.535807 0.535807 0.860224 O\n0.464193 0.464193 0.139776 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Tb",
"Se",
"N",
"O"
],
"chemical_system": "N-O-Se-Tb",
"density": 7.416711603147342,
"density_atomic": 0.04703631075383095,
"volume": 297.642391072513,
"volume_molar": 12.803174108440292,
"formula_full": "Tb6 Se4 N2 O2",
"formula_reduced": "Tb3Se2NO",
"formula_anonymous": "ABC2D3",
"energy": -104.2483922,
"energy_per_atom": -7.446313728571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.2643922,
"band_gap": 2.0437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.663000Z",
"spacegroup": 12
},
{
"id": "mp-1209263",
"created_at": "2022-09-04T14:47:29.502720Z",
"structure_string": "Rb2 As2 O8\n1.0\n-3.800515 3.800515 -3.884070\n3.800515 -3.800515 -3.884070\n-3.800515 -3.800515 3.884070\nRb As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.713784 0.763692 0.743833 O\n0.019858 0.969951 0.256167 O\n0.030049 0.286216 0.049907 O\n0.036216 0.280049 0.549907 O\n0.236308 0.980142 0.950093 O\n0.730142 0.486308 0.450093 O\n0.719951 0.269858 0.756167 O\n0.513692 0.963784 0.243833 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"As",
"O"
],
"chemical_system": "As-O-Rb",
"density": 3.320816236438865,
"density_atomic": 0.053474816689485526,
"volume": 224.40469632052984,
"volume_molar": 11.261638903727373,
"formula_full": "Rb2 As2 O8",
"formula_reduced": "RbAsO4",
"formula_anonymous": "ABC4",
"energy": -66.83130265,
"energy_per_atom": -5.569275220833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.33530265,
"band_gap": 0.7898999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.796000Z",
"spacegroup": 122
},
{
"id": "mp-558475",
"created_at": "2022-09-04T14:47:29.505456Z",
"structure_string": "K16 Nb8 S40 O4\n1.0\n7.682153 0.000000 0.000000\n0.000000 12.936570 0.000000\n0.000000 0.000000 18.152515\nK Nb S O\n16 8 40 4\ndirect\n0.789062 0.939991 0.835163 K\n0.856467 0.902403 0.535558 K\n0.210938 0.439991 0.835163 K\n0.856467 0.597597 0.035558 K\n0.210938 0.060009 0.335163 K\n0.143533 0.402403 0.535558 K\n0.813879 0.240153 0.200230 K\n0.143533 0.097597 0.035558 K\n0.667587 0.235127 0.968269 K\n0.186121 0.759847 0.700230 K\n0.789062 0.560009 0.335163 K\n0.813879 0.259847 0.700230 K\n0.667587 0.264873 0.468269 K\n0.186121 0.740153 0.200230 K\n0.332413 0.764873 0.468269 K\n0.332413 0.735127 0.968269 K\n0.742494 0.963065 0.104580 Nb\n0.257506 0.036935 0.604580 Nb\n0.214465 0.398406 0.294180 Nb\n0.742494 0.536935 0.604580 Nb\n0.214465 0.101594 0.794180 Nb\n0.785535 0.898406 0.294180 Nb\n0.257506 0.463065 0.104580 Nb\n0.785535 0.601594 0.794180 Nb\n0.026365 0.350826 0.049271 S\n0.752381 0.772092 0.190280 S\n0.250327 0.930313 0.852559 S\n0.537541 0.489274 0.705909 S\n0.576652 0.436178 0.116407 S\n0.266433 0.340331 0.996643 S\n0.462459 0.510726 0.205909 S\n0.752381 0.727908 0.690280 S\n0.030429 0.495596 0.202379 S\n0.973635 0.850826 0.049271 S\n0.462459 0.989274 0.705909 S\n0.993017 0.173403 0.859662 S\n0.247619 0.272092 0.190280 S\n0.576652 0.063822 0.616407 S\n0.425569 0.242053 0.775910 S\n0.590077 0.543837 0.897765 S\n0.030429 0.004404 0.702379 S\n0.969571 0.995596 0.202379 S\n0.247619 0.227908 0.690280 S\n0.006983 0.826597 0.359662 S\n0.423348 0.563822 0.616407 S\n0.026365 0.149174 0.549271 S\n0.993017 0.326597 0.359662 S\n0.006983 0.673403 0.859662 S\n0.425569 0.257947 0.275910 S\n0.749673 0.430313 0.852559 S\n0.973635 0.649174 0.549271 S\n0.423348 0.936178 0.116407 S\n0.969571 0.504404 0.702379 S\n0.574431 0.757947 0.275910 S\n0.733567 0.840331 0.996643 S\n0.537541 0.010726 0.205909 S\n0.266433 0.159669 0.496643 S\n0.409923 0.456163 0.397765 S\n0.574431 0.742053 0.775910 S\n0.590077 0.956163 0.397765 S\n0.409923 0.043837 0.897765 S\n0.250327 0.569687 0.352559 S\n0.749673 0.069687 0.352559 S\n0.733567 0.659669 0.496643 S\n0.771948 0.416153 0.557284 O\n0.771948 0.083847 0.057284 O\n0.228052 0.916153 0.557284 O\n0.228052 0.583847 0.057284 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"Nb",
"S",
"O"
],
"chemical_system": "K-Nb-O-S",
"density": 2.4994671921167018,
"density_atomic": 0.03769380791796612,
"volume": 1804.0098296248,
"volume_molar": 15.976472244741416,
"formula_full": "K16 Nb8 S40 O4",
"formula_reduced": "K4Nb2S10O",
"formula_anonymous": "AB2C4D10",
"energy": -377.02885825,
"energy_per_atom": -5.544542033088235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.16085825,
"band_gap": 1.472,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.194000Z",
"spacegroup": 29
},
{
"id": "mp-713",
"created_at": "2022-09-04T14:47:29.507143Z",
"structure_string": "K8 As8\n1.0\n6.561307 0.000000 0.000000\n0.000000 6.803489 0.000000\n0.000000 0.000000 11.761601\nK As\n8 8\ndirect\n0.833712 0.351951 0.711007 K\n0.333712 0.148049 0.288993 K\n0.166288 0.851951 0.788993 K\n0.666288 0.648049 0.211007 K\n0.099625 0.606331 0.419096 K\n0.599625 0.893669 0.580904 K\n0.900375 0.106331 0.080904 K\n0.400375 0.393669 0.919096 K\n0.592859 0.435150 0.466898 As\n0.092859 0.064850 0.533102 As\n0.407141 0.935150 0.033102 As\n0.907141 0.564850 0.966898 As\n0.332156 0.319479 0.611644 As\n0.832156 0.180521 0.388356 As\n0.667844 0.819479 0.888356 As\n0.167844 0.680521 0.111644 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"K",
"As"
],
"chemical_system": "As-K",
"density": 2.8849032457710058,
"density_atomic": 0.03047414255058584,
"volume": 525.0352810892267,
"volume_molar": 19.76147729178431,
"formula_full": "K8 As8",
"formula_reduced": "KAs",
"formula_anonymous": "AB",
"energy": -53.41267752,
"energy_per_atom": -3.338292345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.41267752,
"band_gap": 0.6695,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.210000Z",
"spacegroup": 19
},
{
"id": "mp-1027304",
"created_at": "2022-09-04T14:47:29.512869Z",
"structure_string": "Te2 Mo3 W1 S6\n1.0\n1.636629 -2.834724 0.000000\n1.636629 2.834724 0.000000\n0.000000 0.000000 37.121693\nTe Mo W S\n2 3 1 6\ndirect\n0.333333 0.666667 0.709454 Te\n0.333333 0.666667 0.605661 Te\n0.333333 0.666667 0.093899 Mo\n0.333333 0.666667 0.469634 Mo\n0.666667 0.333333 0.657608 Mo\n0.666667 0.333333 0.281796 W\n0.333333 0.666667 0.323412 S\n0.666667 0.333333 0.052514 S\n0.666667 0.333333 0.428229 S\n0.666667 0.333333 0.135319 S\n0.666667 0.333333 0.511032 S\n0.333333 0.666667 0.240190 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.431634581021045,
"density_atomic": 0.034838741042826395,
"volume": 344.4441343402363,
"volume_molar": 17.285758841277104,
"formula_full": "Te2 Mo3 W1 S6",
"formula_reduced": "Te2Mo3WS6",
"formula_anonymous": "AB2C3D6",
"energy": -88.23037409999999,
"energy_per_atom": -7.352531174999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.3683741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.539000Z",
"spacegroup": 156
},
{
"id": "mp-1187136",
"created_at": "2022-09-04T14:47:29.515338Z",
"structure_string": "Sr3 Sn1\n1.0\n5.366235 0.000000 0.000000\n0.000000 5.366235 0.000000\n0.000000 0.000000 5.366235\nSr Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Sn"
],
"chemical_system": "Sn-Sr",
"density": 4.100287006253048,
"density_atomic": 0.025885164469521247,
"volume": 154.52866852400498,
"volume_molar": 23.264834832673486,
"formula_full": "Sr3 Sn1",
"formula_reduced": "Sr3Sn",
"formula_anonymous": "AB3",
"energy": -10.4914117,
"energy_per_atom": -2.622852925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.4914117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.395000Z",
"spacegroup": 221
},
{
"id": "mp-1246515",
"created_at": "2022-09-04T14:47:29.518253Z",
"structure_string": "Ca12 Te6 N4\n1.0\n5.606357 -6.049656 -0.020556\n5.606357 6.049656 -0.020556\n-0.891512 0.000000 8.199707\nCa Te N\n12 6 4\ndirect\n0.403849 0.221758 0.518008 Ca\n0.518008 0.403849 0.221758 Ca\n0.221758 0.518008 0.403849 Ca\n0.721758 0.903849 0.018008 Ca\n0.018008 0.721758 0.903849 Ca\n0.903849 0.018008 0.721758 Ca\n0.596151 0.778242 0.481992 Ca\n0.481992 0.596151 0.778242 Ca\n0.778242 0.481992 0.596151 Ca\n0.278242 0.096151 0.981992 Ca\n0.981992 0.278242 0.096151 Ca\n0.096151 0.981992 0.278242 Ca\n0.750000 0.124542 0.375458 Te\n0.375458 0.750000 0.124542 Te\n0.124542 0.375458 0.750000 Te\n0.624542 0.250000 0.875458 Te\n0.875458 0.624542 0.250000 Te\n0.250000 0.875458 0.624542 Te\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Te",
"N"
],
"chemical_system": "Ca-N-Te",
"density": 3.890282802885986,
"density_atomic": 0.03956909211227465,
"volume": 555.9895065971308,
"volume_molar": 15.219304862776683,
"formula_full": "Ca12 Te6 N4",
"formula_reduced": "Ca6Te3N2",
"formula_anonymous": "A2B3C6",
"energy": -109.31559901,
"energy_per_atom": -4.968890864090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.33959901,
"band_gap": 1.8432999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.303000Z",
"spacegroup": 167
},
{
"id": "mp-1224139",
"created_at": "2022-09-04T14:47:29.630761Z",
"structure_string": "Ho1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.725059\n-4.292925 4.265180 2.362530\n-4.292925 -4.265180 -2.362530\nHo Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.716900 0.783100 0.216900 Fe\n0.283100 0.216900 0.783100 Fe\n0.500000 0.775122 0.775122 Fe\n0.500000 0.224878 0.224878 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.642619 0.357381 0.642619 Fe\n0.357381 0.642619 0.357381 Fe\n0.000000 0.357521 0.357521 Mo\n0.000000 0.642479 0.642479 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"Mo"
],
"chemical_system": "Fe-Ho-Mo",
"density": 8.783464195123909,
"density_atomic": 0.07513035754708178,
"volume": 173.03258528822147,
"volume_molar": 8.015589112864422,
"formula_full": "Ho1 Fe10 Mo2",
"formula_reduced": "Ho(Fe5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -111.12027221,
"energy_per_atom": -8.547713246923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.12027221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.8415947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.872000Z",
"spacegroup": 71
},
{
"id": "mp-26179",
"created_at": "2022-09-04T14:47:29.518518Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n6.209619 0.000000 0.000000\n0.878277 -6.185881 0.000000\n2.576430 -0.635476 -6.770837\nLi Mn P O\n2 2 4 14\ndirect\n0.705607 0.008461 0.845052 Li\n0.294393 0.991539 0.154948 Li\n0.899613 0.352860 0.247083 Mn\n0.100387 0.647140 0.752917 Mn\n0.783101 0.860188 0.241058 P\n0.651816 0.609467 0.642526 P\n0.216899 0.139812 0.758942 P\n0.348184 0.390533 0.357474 P\n0.061605 0.965063 0.758368 O\n0.613336 0.939761 0.137198 O\n0.938395 0.034937 0.241632 O\n0.386664 0.060239 0.862802 O\n0.360640 0.202910 0.530392 O\n0.216153 0.302276 0.243453 O\n0.053489 0.342841 0.841023 O\n0.601862 0.397050 0.220961 O\n0.765816 0.399568 0.551872 O\n0.234184 0.600432 0.448128 O\n0.398138 0.602950 0.779039 O\n0.946511 0.657159 0.158977 O\n0.783847 0.697724 0.756547 O\n0.639360 0.797090 0.469608 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.011308270115436,
"density_atomic": 0.08458898362063175,
"volume": 260.0811483758515,
"volume_molar": 7.119296747917379,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -169.45571435,
"energy_per_atom": -7.702532470454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.50171435,
"band_gap": 1.2857999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.589000Z",
"spacegroup": 2
},
{
"id": "mp-1216040",
"created_at": "2022-09-04T14:47:29.524139Z",
"structure_string": "Zn8 In4 O14\n1.0\n1.718338 -2.976249 0.000000\n1.718338 2.976249 0.000000\n0.000000 0.000000 33.597032\nZn In O\n8 4 14\ndirect\n0.333333 0.666667 0.409499 Zn\n0.666667 0.333333 0.590501 Zn\n0.666667 0.333333 0.909499 Zn\n0.333333 0.666667 0.090501 Zn\n0.000000 0.000000 0.333408 Zn\n0.000000 0.000000 0.666592 Zn\n0.000000 0.000000 0.833408 Zn\n0.000000 0.000000 0.166592 Zn\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.000000 0.000000 0.392740 O\n0.000000 0.000000 0.607260 O\n0.000000 0.000000 0.892740 O\n0.000000 0.000000 0.107260 O\n0.333333 0.666667 0.468641 O\n0.666667 0.333333 0.531359 O\n0.666667 0.333333 0.968641 O\n0.333333 0.666667 0.031359 O\n0.333333 0.666667 0.316126 O\n0.666667 0.333333 0.683874 O\n0.666667 0.333333 0.816126 O\n0.333333 0.666667 0.183874 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"In",
"O"
],
"chemical_system": "In-O-Zn",
"density": 5.830159988742724,
"density_atomic": 0.07565969433966238,
"volume": 343.6439999780737,
"volume_molar": 7.959509766143834,
"formula_full": "Zn8 In4 O14",
"formula_reduced": "Zn4In2O7",
"formula_anonymous": "A2B4C7",
"energy": -137.25044706,
"energy_per_atom": -5.278863348461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.63244706,
"band_gap": 0.6619999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0244258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.614000Z",
"spacegroup": 194
},
{
"id": "mp-1245572",
"created_at": "2022-09-04T14:47:29.528223Z",
"structure_string": "Cr6 Ag3 N9\n1.0\n2.921740 0.000000 0.000000\n-1.460870 2.530301 0.000000\n0.000000 0.000000 28.025859\nCr Ag N\n6 3 9\ndirect\n0.404188 0.552051 0.118533 Cr\n0.147864 0.595812 0.785199 Cr\n0.447949 0.852136 0.451866 Cr\n0.595812 0.147864 0.214801 Cr\n0.552051 0.404188 0.881467 Cr\n0.852136 0.447949 0.548134 Cr\n0.000000 0.704080 0.666667 Ag\n0.704080 0.000000 0.333333 Ag\n0.295920 0.295920 0.000000 Ag\n0.000000 0.735704 0.166667 N\n0.735704 0.000000 0.833333 N\n0.264296 0.264296 0.500000 N\n0.824406 0.541267 0.422943 N\n0.716861 0.175594 0.089609 N\n0.458733 0.283139 0.756276 N\n0.175594 0.716861 0.910391 N\n0.541267 0.824406 0.577057 N\n0.283139 0.458733 0.243724 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"N"
],
"chemical_system": "Ag-Cr-N",
"density": 6.10417549385331,
"density_atomic": 0.08687600046580346,
"volume": 207.1918585511455,
"volume_molar": 6.931880758450043,
"formula_full": "Cr6 Ag3 N9",
"formula_reduced": "Cr2AgN3",
"formula_anonymous": "AB2C3",
"energy": -144.33531113,
"energy_per_atom": -8.018628396111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.08631113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.909266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.157000Z",
"spacegroup": 152
}
]
}