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=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=44",
"results": [
{
"id": "mp-1030470",
"created_at": "2022-09-04T14:39:06.868703Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699898 -2.944309 0.000000\n1.699898 2.944309 0.000000\n0.000000 0.000000 38.665546\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666667 0.706226 Te\n0.666667 0.333333 0.045503 Te\n0.666667 0.333333 0.142371 Te\n0.333333 0.666667 0.608843 Te\n0.333333 0.666667 0.093901 Mo\n0.333333 0.666667 0.469657 Mo\n0.666667 0.333333 0.281786 Mo\n0.666667 0.333333 0.657578 W\n0.666667 0.333333 0.427014 Se\n0.666667 0.333333 0.512282 Se\n0.333333 0.666667 0.320654 S\n0.333333 0.666667 0.242933 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.16600554847476,
"density_atomic": 0.031004223126399184,
"volume": 387.04404722795175,
"volume_molar": 19.423614439390114,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -81.97167838,
"energy_per_atom": -6.830973198333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33367838,
"band_gap": 1.2378999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.810000Z",
"spacegroup": 156
},
{
"id": "mp-1041556",
"created_at": "2022-09-04T14:39:06.884780Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n-3.177856 3.782416 4.640921\n3.177856 -3.782416 4.640921\n3.177856 3.782416 -4.640921\nCa Sn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.623488 0.873488 0.750000 Sn\n0.376512 0.126512 0.250000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.229956 0.237967 0.508011 O\n0.185947 0.251887 0.934060 O\n0.229956 0.721945 0.991989 O\n0.817828 0.251887 0.565940 O\n0.182172 0.748113 0.434060 O\n0.814053 0.748113 0.065940 O\n0.770044 0.278055 0.008011 O\n0.770044 0.762033 0.491989 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.082724060295911,
"density_atomic": 0.0627422895701817,
"volume": 223.134987516514,
"volume_molar": 9.598216452180644,
"formula_full": "Ca2 Sn4 O8",
"formula_reduced": "Ca(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -91.98441856,
"energy_per_atom": -6.570315611428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.48841856,
"band_gap": 1.6598999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.885000Z",
"spacegroup": 74
},
{
"id": "mp-1224067",
"created_at": "2022-09-04T14:39:06.888094Z",
"structure_string": "Hf1 Zr1 W4\n1.0\n0.000000 3.826465 3.826465\n3.826465 0.000000 3.826465\n3.826465 3.826465 0.000000\nHf Zr W\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Zr\n0.624984 0.624984 0.125048 W\n0.624984 0.125048 0.624984 W\n0.125048 0.624984 0.624984 W\n0.624984 0.624984 0.624984 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Zr",
"W"
],
"chemical_system": "Hf-W-Zr",
"density": 14.894430575145387,
"density_atomic": 0.05354612147637114,
"volume": 112.05293370590218,
"volume_molar": 11.246642322464856,
"formula_full": "Hf1 Zr1 W4",
"formula_reduced": "HfZrW4",
"formula_anonymous": "ABC4",
"energy": -71.291099,
"energy_per_atom": -11.881849833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.291099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 216
},
{
"id": "mp-1210838",
"created_at": "2022-09-04T14:39:06.892971Z",
"structure_string": "Mg2 P2 H12 N2 O10\n1.0\n5.398913 0.000000 0.000000\n0.000000 7.180609 0.000000\n0.000000 0.000000 10.282645\nMg P H N O\n2 2 12 2 10\ndirect\n0.429683 0.000000 0.435696 Mg\n0.929683 0.500000 0.564304 Mg\n0.010766 0.000000 0.310148 P\n0.510766 0.500000 0.689852 P\n0.679414 0.000000 0.022602 H\n0.179413 0.500000 0.977398 H\n0.059574 0.383898 0.349399 H\n0.559574 0.116102 0.650601 H\n0.559574 0.883898 0.650601 H\n0.059574 0.616102 0.349399 H\n0.178226 0.000000 0.114796 H\n0.678226 0.500000 0.885204 H\n0.535456 0.447750 0.155370 H\n0.035456 0.052250 0.844630 H\n0.035456 0.947750 0.844630 H\n0.535456 0.552250 0.155370 H\n0.492063 0.000000 0.047791 N\n0.992063 0.500000 0.952209 N\n0.466009 0.000000 0.626616 O\n0.966009 0.500000 0.373384 O\n0.010044 0.000000 0.153741 O\n0.510044 0.500000 0.846259 O\n0.163337 0.169007 0.360890 O\n0.663337 0.330993 0.639110 O\n0.663337 0.669007 0.639110 O\n0.163337 0.830993 0.360890 O\n0.740662 0.000000 0.347921 O\n0.240662 0.500000 0.652079 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Mg",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-P",
"density": 1.294083410883825,
"density_atomic": 0.07024017431922526,
"volume": 398.6322680912851,
"volume_molar": 8.573641535442054,
"formula_full": "Mg2 P2 H12 N2 O10",
"formula_reduced": "MgPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -157.5561819,
"energy_per_atom": -5.627006496428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.9641819,
"band_gap": 1.9546,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9649787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.496000Z",
"spacegroup": 31
},
{
"id": "mp-766406",
"created_at": "2022-09-04T14:39:06.911139Z",
"structure_string": "Li12 V4 Si12 O36\n1.0\n5.375572 0.000000 0.000000\n0.000000 11.799326 0.000000\n0.000000 0.000000 12.739113\nLi V Si O\n12 4 12 36\ndirect\n0.829218 0.937667 0.000000 Li\n0.180287 0.602600 0.000000 Li\n0.841159 0.141806 0.000000 Li\n0.326263 0.400630 0.000000 Li\n0.326559 0.833513 0.753603 Li\n0.673441 0.333513 0.746397 Li\n0.170782 0.437667 0.500000 Li\n0.673737 0.900630 0.500000 Li\n0.158841 0.641806 0.500000 Li\n0.819713 0.102600 0.500000 Li\n0.673441 0.333513 0.253603 Li\n0.326559 0.833513 0.246397 Li\n0.873404 0.044321 0.773566 V\n0.126596 0.544321 0.726434 V\n0.126596 0.544321 0.273566 V\n0.873404 0.044321 0.226434 V\n0.350616 0.164164 0.886711 Si\n0.639631 0.537463 0.883034 Si\n0.836883 0.762939 0.811147 Si\n0.163117 0.262939 0.688853 Si\n0.360369 0.037463 0.616966 Si\n0.649384 0.664164 0.613289 Si\n0.649384 0.664164 0.386711 Si\n0.360369 0.037463 0.383034 Si\n0.163117 0.262939 0.311147 Si\n0.836883 0.762939 0.188853 Si\n0.639631 0.537463 0.116966 Si\n0.350616 0.164164 0.113289 Si\n0.724724 0.484816 0.000000 O\n0.364210 0.238901 0.000000 O\n0.089918 0.096138 0.890683 O\n0.604718 0.093856 0.878130 O\n0.692288 0.674893 0.891666 O\n0.340151 0.513556 0.873920 O\n0.813024 0.476728 0.796024 O\n0.344515 0.265837 0.796247 O\n0.837098 0.890056 0.855914 O\n0.108655 0.708965 0.786839 O\n0.891345 0.208965 0.713161 O\n0.162902 0.390056 0.644086 O\n0.655485 0.765837 0.703753 O\n0.186976 0.976728 0.703976 O\n0.659849 0.013556 0.626080 O\n0.307712 0.174893 0.608334 O\n0.395282 0.593856 0.621870 O\n0.910082 0.596138 0.609317 O\n0.635790 0.738901 0.500000 O\n0.275276 0.984816 0.500000 O\n0.910082 0.596138 0.390683 O\n0.395282 0.593856 0.378130 O\n0.307712 0.174893 0.391666 O\n0.659849 0.013556 0.373920 O\n0.186976 0.976728 0.296024 O\n0.655485 0.765837 0.296247 O\n0.162902 0.390056 0.355914 O\n0.891345 0.208965 0.286839 O\n0.108655 0.708965 0.213161 O\n0.837098 0.890056 0.144086 O\n0.344515 0.265837 0.203753 O\n0.813024 0.476728 0.203976 O\n0.340151 0.513556 0.126080 O\n0.692288 0.674893 0.108334 O\n0.604718 0.093856 0.121870 O\n0.089918 0.096138 0.109317 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.4662202128085826,
"density_atomic": 0.07920614939662043,
"volume": 808.0180704091993,
"volume_molar": 7.60312274473092,
"formula_full": "Li12 V4 Si12 O36",
"formula_reduced": "Li3V(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -484.55685052,
"energy_per_atom": -7.571200789375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.02485052,
"band_gap": 1.9627,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.99998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.444000Z",
"spacegroup": 31
},
{
"id": "mp-1183856",
"created_at": "2022-09-04T14:39:06.912227Z",
"structure_string": "Dy2 Er6\n1.0\n3.588690 -6.215793 0.000000\n3.588690 6.215793 0.000000\n0.000000 0.000000 5.612627\nDy Er\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166248 0.332496 0.250000 Er\n0.667504 0.833752 0.250000 Er\n0.166248 0.833752 0.250000 Er\n0.833752 0.667504 0.750000 Er\n0.332496 0.166248 0.750000 Er\n0.833752 0.166248 0.750000 Er\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"Er"
],
"chemical_system": "Dy-Er",
"density": 8.810481516244963,
"density_atomic": 0.03194929818286112,
"volume": 250.39673654839527,
"volume_molar": 18.84905491673841,
"formula_full": "Dy2 Er6",
"formula_reduced": "DyEr3",
"formula_anonymous": "AB3",
"energy": -36.53700841,
"energy_per_atom": -4.56712605125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.53700841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.582764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.920000Z",
"spacegroup": 194
},
{
"id": "mp-1044485",
"created_at": "2022-09-04T14:39:06.914244Z",
"structure_string": "Pr2 Ti4 Zn2 O12\n1.0\n5.380510 0.000000 0.000000\n0.000000 5.640589 0.000000\n0.000000 0.000000 7.719763\nPr Ti Zn O\n2 4 2 12\ndirect\n0.014623 0.690084 0.000000 Pr\n0.514623 0.309916 0.500000 Pr\n0.004154 0.226868 0.748370 Ti\n0.004154 0.226868 0.251630 Ti\n0.504154 0.773132 0.248370 Ti\n0.504154 0.773132 0.751630 Ti\n0.506271 0.295721 0.000000 Zn\n0.006271 0.704279 0.500000 Zn\n0.078350 0.234012 0.500000 O\n0.203180 0.957755 0.797058 O\n0.203180 0.957755 0.202942 O\n0.306234 0.443118 0.194848 O\n0.306234 0.443118 0.805152 O\n0.373379 0.727366 0.500000 O\n0.578350 0.765988 0.000000 O\n0.703180 0.042245 0.702942 O\n0.703180 0.042245 0.297058 O\n0.806234 0.556882 0.694848 O\n0.806234 0.556882 0.305152 O\n0.873379 0.272634 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Pr-Ti-Zn",
"density": 5.642370967720281,
"density_atomic": 0.08536466279423859,
"volume": 234.2889826462225,
"volume_molar": 7.054606160063747,
"formula_full": "Pr2 Ti4 Zn2 O12",
"formula_reduced": "PrTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -165.98380523,
"energy_per_atom": -8.2991902615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.73980523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.005638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.853000Z",
"spacegroup": 31
},
{
"id": "mp-542584",
"created_at": "2022-09-04T14:39:29.839353Z",
"structure_string": "Eu1 Tl1\n1.0\n4.509432 0.000000 0.000000\n0.000000 4.509432 0.000000\n0.000000 0.000000 4.509432\nEu Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Eu",
"Tl"
],
"chemical_system": "Eu-Tl",
"density": 6.452931321178263,
"density_atomic": 0.02181044208511057,
"volume": 91.6991958345195,
"volume_molar": 27.611273244714106,
"formula_full": "Eu1 Tl1",
"formula_reduced": "EuTl",
"formula_anonymous": "AB",
"energy": -12.9555669,
"energy_per_atom": -6.47778345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.9555669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1093167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.419000Z",
"spacegroup": 221
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.228178429797847,
"density_atomic": 0.08299224411386576,
"volume": 361.4795613773241,
"volume_molar": 7.25626933492435,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.94997941,
"energy_per_atom": -6.931665980333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79997941,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-1220961",
"created_at": "2022-09-04T14:39:07.741855Z",
"structure_string": "Na4 Pd4 F12\n1.0\n-0.018599 -0.045756 -6.797827\n-0.001625 -6.902732 -0.046276\n-6.354800 -3.438625 2.077338\nNa Pd F\n4 4 12\ndirect\n0.504636 0.759721 0.001785 Na\n0.495364 0.240279 0.998215 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.522849 0.739828 0.530579 Pd\n0.477151 0.260172 0.469421 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.828293 0.720534 0.573007 F\n0.171707 0.279466 0.426993 F\n0.600664 0.577886 0.842943 F\n0.399336 0.422114 0.157057 F\n0.461602 0.890289 0.220957 F\n0.538398 0.109711 0.779043 F\n0.112089 0.864628 0.847838 F\n0.115883 0.279291 0.865847 F\n0.887911 0.135372 0.152162 F\n0.884117 0.720709 0.134153 F\n0.220469 0.753224 0.508325 F\n0.779531 0.246776 0.491675 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Pd",
"F"
],
"chemical_system": "F-Na-Pd",
"density": 4.149121126636216,
"density_atomic": 0.06702232851734415,
"volume": 298.4080147979993,
"volume_molar": 8.985275345128574,
"formula_full": "Na4 Pd4 F12",
"formula_reduced": "NaPdF3",
"formula_anonymous": "ABC3",
"energy": -90.84205286,
"energy_per_atom": -4.542102643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29805286,
"band_gap": 0.2924,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.973000Z",
"spacegroup": 2
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}