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=-formation_energy_per_atom&page=11524",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=11522",
"results": [
{
"id": "mp-1392653",
"created_at": "2022-09-04T14:39:36.789995Z",
"structure_string": "Mg4 V4 O8\n1.0\n1.490173 7.777611 0.000000\n-1.490173 7.777611 0.000000\n0.000000 6.821936 7.822680\nMg V O\n4 4 8\ndirect\n0.677785 0.677785 0.296407 Mg\n0.322215 0.322215 0.703593 Mg\n0.981181 0.981181 0.374930 Mg\n0.018819 0.018819 0.625070 Mg\n0.360454 0.360454 0.965060 V\n0.839780 0.839780 0.318799 V\n0.160220 0.160220 0.681201 V\n0.639546 0.639546 0.034940 V\n0.153244 0.153244 0.893369 O\n0.538231 0.538231 0.745366 O\n0.461769 0.461769 0.254634 O\n0.846756 0.846756 0.106631 O\n0.840541 0.840542 0.834129 O\n0.203668 0.203668 0.423535 O\n0.159459 0.159459 0.165871 O\n0.796332 0.796332 0.576465 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.928428817911679,
"density_atomic": 0.08823715842197312,
"volume": 181.32950206174846,
"volume_molar": 6.824948658478497,
"formula_full": "Mg4 V4 O8",
"formula_reduced": "MgVO2",
"formula_anonymous": "ABC2",
"energy": -118.89011823,
"energy_per_atom": -7.430632389375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.59411823,
"band_gap": 0.3080999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0048896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.758000Z",
"spacegroup": 12
},
{
"id": "mp-1228321",
"created_at": "2022-09-04T14:39:36.797225Z",
"structure_string": "Ba6 Zr2 Nb10 O24\n1.0\n5.986865 0.000000 0.000000\n0.000000 5.986865 0.000000\n0.000000 0.000000 16.674148\nBa Zr Nb O\n6 2 10 24\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.754286 Ba\n0.500000 0.500000 0.754286 Ba\n0.000000 0.000000 0.245714 Ba\n0.500000 0.500000 0.245714 Ba\n0.000000 0.500000 0.626446 Zr\n0.500000 0.000000 0.373554 Zr\n0.500000 0.000000 0.878744 Nb\n0.000000 0.500000 0.879022 Nb\n0.500000 0.000000 0.120978 Nb\n0.000000 0.500000 0.121256 Nb\n0.250000 0.750000 0.000000 Nb\n0.750000 0.250000 0.000000 Nb\n0.250000 0.250000 0.000000 Nb\n0.750000 0.750000 0.000000 Nb\n0.500000 0.000000 0.626793 Nb\n0.000000 0.500000 0.373207 Nb\n0.250052 0.750052 0.871697 O\n0.749948 0.249948 0.871697 O\n0.250052 0.249948 0.871697 O\n0.749948 0.750052 0.871697 O\n0.249948 0.749948 0.128303 O\n0.750052 0.250052 0.128303 O\n0.249948 0.250052 0.128303 O\n0.750052 0.749948 0.128303 O\n0.500000 0.000000 0.746069 O\n0.000000 0.500000 0.749441 O\n0.500000 0.000000 0.250559 O\n0.000000 0.500000 0.253931 O\n0.500000 0.000000 0.503312 O\n0.000000 0.500000 0.496688 O\n0.254929 0.754929 0.623769 O\n0.745071 0.245071 0.623769 O\n0.254929 0.245071 0.623769 O\n0.745071 0.754929 0.623769 O\n0.245071 0.745071 0.376231 O\n0.754929 0.254929 0.376231 O\n0.245071 0.254929 0.376231 O\n0.754929 0.745071 0.376231 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Zr",
"density": 6.444560277376135,
"density_atomic": 0.07027594722646051,
"volume": 597.6440255533978,
"volume_molar": 8.56927725298952,
"formula_full": "Ba6 Zr2 Nb10 O24",
"formula_reduced": "Ba3ZrNb5O12",
"formula_anonymous": "AB3C5D12",
"energy": -376.55278224,
"energy_per_atom": -8.965542434285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.06478223999994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.336000Z",
"spacegroup": 129
},
{
"id": "mp-2250",
"created_at": "2022-09-04T14:39:36.803538Z",
"structure_string": "Zr2 Ni4\n1.0\n0.000000 3.484144 3.484144\n3.484144 0.000000 3.484144\n3.484144 3.484144 0.000000\nZr Ni\n2 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 8.190258282626822,
"density_atomic": 0.07093049102315824,
"volume": 84.58985569465533,
"volume_molar": 8.490200297688366,
"formula_full": "Zr2 Ni4",
"formula_reduced": "ZrNi2",
"formula_anonymous": "AB2",
"energy": -42.68785778,
"energy_per_atom": -7.114642963333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.68785778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.147000Z",
"spacegroup": 227
},
{
"id": "mp-781505",
"created_at": "2022-09-04T14:39:36.807257Z",
"structure_string": "Ca6 W2 O12\n1.0\n4.612011 -4.736618 0.000000\n4.612011 4.736618 0.000000\n-0.252580 0.000000 6.606240\nCa W O\n6 2 12\ndirect\n0.934409 0.437820 0.747929 Ca\n0.747929 0.934409 0.437820 Ca\n0.562180 0.252071 0.065591 Ca\n0.437820 0.747929 0.934409 Ca\n0.252071 0.065591 0.562180 Ca\n0.065591 0.562180 0.252071 Ca\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.937645 0.283240 0.067810 O\n0.932190 0.062355 0.716760 O\n0.782804 0.578395 0.452831 O\n0.716760 0.932190 0.062355 O\n0.578395 0.452831 0.782804 O\n0.547169 0.217196 0.421605 O\n0.452831 0.782804 0.578395 O\n0.421605 0.547169 0.217196 O\n0.283240 0.067810 0.937645 O\n0.217196 0.421605 0.547169 O\n0.067810 0.937645 0.283240 O\n0.062355 0.716760 0.932190 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 4.603333876984678,
"density_atomic": 0.06929261595473786,
"volume": 288.63104278043215,
"volume_molar": 8.690883836646721,
"formula_full": "Ca6 W2 O12",
"formula_reduced": "Ca3WO6",
"formula_anonymous": "AB3C6",
"energy": -158.94681579000002,
"energy_per_atom": -7.947340789500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.82681579,
"band_gap": 3.4487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.452000Z",
"spacegroup": 148
},
{
"id": "mp-1188662",
"created_at": "2022-09-04T14:39:36.809490Z",
"structure_string": "Na8 As8\n1.0\n5.990816 0.000000 0.000000\n0.000000 6.276243 0.000000\n0.000000 0.000000 10.579982\nNa As\n8 8\ndirect\n0.847461 0.341342 0.705135 Na\n0.652539 0.658658 0.205135 Na\n0.152539 0.841342 0.794865 Na\n0.347461 0.158658 0.294865 Na\n0.112908 0.601399 0.422184 Na\n0.387092 0.398601 0.922184 Na\n0.887092 0.101399 0.077816 Na\n0.612908 0.898601 0.577816 Na\n0.615180 0.463266 0.459485 As\n0.884820 0.536734 0.959485 As\n0.384820 0.963266 0.040515 As\n0.115180 0.036734 0.540515 As\n0.347440 0.332248 0.627126 As\n0.152560 0.667752 0.127126 As\n0.652560 0.832248 0.872874 As\n0.847440 0.167752 0.372874 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Na",
"As"
],
"chemical_system": "As-Na",
"density": 3.2696521285833833,
"density_atomic": 0.04022067203464056,
"volume": 397.8053868970613,
"volume_molar": 14.972750218627265,
"formula_full": "Na8 As8",
"formula_reduced": "NaAs",
"formula_anonymous": "AB",
"energy": -54.0337536,
"energy_per_atom": -3.3771096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.0337536,
"band_gap": 0.5472000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.231000Z",
"spacegroup": 19
},
{
"id": "mp-1222464",
"created_at": "2022-09-04T14:39:36.814894Z",
"structure_string": "Li6 Mn2 N3\n1.0\n0.000000 0.000000 -3.745467\n-6.446579 0.024122 0.000000\n-3.244179 5.570841 0.000000\nLi Mn N\n6 2 3\ndirect\n0.500000 0.287328 0.712672 Li\n0.500000 0.739872 0.014595 Li\n0.500000 0.985405 0.260128 Li\n0.500000 0.666759 0.659997 Li\n0.500000 0.340003 0.333241 Li\n0.000000 0.630203 0.369797 Li\n0.000000 0.364983 0.003349 Mn\n0.000000 0.996651 0.635017 Mn\n0.500000 0.628012 0.371988 N\n0.500000 0.361499 0.000616 N\n0.500000 0.999384 0.638501 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 2.3945068560619305,
"density_atomic": 0.0819566166801698,
"volume": 134.21735114965472,
"volume_molar": 7.347961645977897,
"formula_full": "Li6 Mn2 N3",
"formula_reduced": "Li6Mn2N3",
"formula_anonymous": "A2B3C6",
"energy": -59.13064275999999,
"energy_per_atom": -5.375512978181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.04764276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2816721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.829000Z",
"spacegroup": 38
},
{
"id": "mp-761066",
"created_at": "2022-09-04T14:39:36.822103Z",
"structure_string": "Na2 Ni2 P2 O8\n1.0\n2.678137 4.211490 -0.000605\n-2.678136 4.211489 -0.000606\n0.000001 -0.000974 6.762124\nNa Ni P O\n2 2 2 8\ndirect\n0.313362 0.313366 0.749984 Na\n0.686645 0.686649 0.250018 Na\n0.999867 0.000007 0.499982 Ni\n0.000100 0.999913 0.999999 Ni\n0.336880 0.336883 0.250005 P\n0.663123 0.663126 0.750002 P\n0.209701 0.686212 0.250016 O\n0.313800 0.790309 0.749986 O\n0.790305 0.313804 0.749983 O\n0.686208 0.209705 0.250019 O\n0.232026 0.232031 0.435067 O\n0.767972 0.767977 0.564935 O\n0.232044 0.232048 0.064973 O\n0.767967 0.767971 0.935030 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 3.8461155449326117,
"density_atomic": 0.09177966917514539,
"volume": 152.5392292849025,
"volume_molar": 6.561519358397121,
"formula_full": "Na2 Ni2 P2 O8",
"formula_reduced": "NaNiPO4",
"formula_anonymous": "ABCD4",
"energy": -96.4978415,
"energy_per_atom": -6.892702964285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.9198415,
"band_gap": 2.7679,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.153000Z",
"spacegroup": 63
},
{
"id": "mp-1094522",
"created_at": "2022-09-04T14:39:41.379360Z",
"structure_string": "Y4 Mg2\n1.0\n1.756223 -9.128685 0.000000\n1.756223 9.128685 0.000000\n0.000000 0.000000 5.607837\nY Mg\n4 2\ndirect\n0.003326 0.996674 0.500000 Y\n0.330860 0.669140 0.500000 Y\n0.664462 0.335538 0.500000 Y\n0.447534 0.552466 0.000000 Y\n0.111151 0.888849 0.000000 Mg\n0.775999 0.224001 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.733086324459423,
"density_atomic": 0.033368600401987594,
"volume": 179.8097591064266,
"volume_molar": 18.047327989343213,
"formula_full": "Y4 Mg2",
"formula_reduced": "Y2Mg",
"formula_anonymous": "AB2",
"energy": -28.74412406,
"energy_per_atom": -4.7906873433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.74412406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2617062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.410000Z",
"spacegroup": 38
},
{
"id": "mp-1216262",
"created_at": "2022-09-04T14:39:36.828194Z",
"structure_string": "Y16 Se16 F15\n1.0\n4.135858 0.000000 0.000000\n0.000000 10.022848 0.000000\n0.000000 3.419706 25.454161\nY Se F\n16 16 15\ndirect\n0.500000 0.400100 0.558900 Y\n0.000000 0.599768 0.441325 Y\n0.500000 0.316532 0.807612 Y\n0.000000 0.683957 0.192076 Y\n0.500000 0.062649 0.062169 Y\n0.000000 0.943058 0.939473 Y\n0.500000 0.984335 0.316273 Y\n0.000000 0.015208 0.684020 Y\n0.500000 0.898497 0.566022 Y\n0.000000 0.101425 0.434203 Y\n0.500000 0.819450 0.819243 Y\n0.000000 0.180852 0.181614 Y\n0.500000 0.567793 0.062485 Y\n0.000000 0.430851 0.937823 Y\n0.500000 0.482428 0.308930 Y\n0.000000 0.518192 0.691117 Y\n0.500000 0.540158 0.866585 Se\n0.000000 0.458804 0.133985 Se\n0.500000 0.626112 0.615808 Se\n0.000000 0.373867 0.384075 Se\n0.500000 0.332436 0.009832 Se\n0.000000 0.671109 0.990919 Se\n0.500000 0.796916 0.117577 Se\n0.000000 0.203506 0.881851 Se\n0.500000 0.161895 0.508708 Se\n0.000000 0.838072 0.491209 Se\n0.500000 0.709343 0.365620 Se\n0.000000 0.290721 0.634283 Se\n0.500000 0.246016 0.256517 Se\n0.000000 0.753872 0.743344 Se\n0.500000 0.078644 0.758234 Se\n0.000000 0.921752 0.241699 Se\n0.500000 0.150450 0.145462 F\n0.000000 0.849641 0.854076 F\n0.500000 0.981937 0.648014 F\n0.000000 0.018110 0.351892 F\n0.500000 0.458238 0.726651 F\n0.000000 0.541819 0.273290 F\n0.500000 0.900182 0.900257 F\n0.000000 0.097792 0.098669 F\n0.500000 0.623839 0.227423 F\n0.000000 0.376377 0.772481 F\n0.500000 0.551623 0.479685 F\n0.000000 0.448417 0.520204 F\n0.500000 0.069155 0.397804 F\n0.000000 0.930858 0.602085 F\n0.500000 0.989248 0.983473 F\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Y",
"Se",
"F"
],
"chemical_system": "F-Se-Y",
"density": 4.675319518907599,
"density_atomic": 0.04454329169185156,
"volume": 1055.1532725767963,
"volume_molar": 13.519747937940672,
"formula_full": "Y16 Se16 F15",
"formula_reduced": "Y16Se16F15",
"formula_anonymous": "A15B16C16",
"energy": -326.12791259,
"energy_per_atom": -6.9388917572340425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.19791259,
"band_gap": 0.1477000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0014208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.781000Z",
"spacegroup": 6
},
{
"id": "mp-1206384",
"created_at": "2022-09-04T14:39:36.832627Z",
"structure_string": "Hf2 Al2 Pt4\n1.0\n-2.284637 -3.957108 0.000000\n-2.284637 3.957108 0.000000\n0.000000 0.000000 -7.939245\nHf Al Pt\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.418440 Pt\n0.333333 0.666667 0.581560 Pt\n0.333333 0.666667 0.918440 Pt\n0.666667 0.333333 0.081560 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Pt"
],
"chemical_system": "Al-Hf-Pt",
"density": 13.780288259692147,
"density_atomic": 0.055729568145844385,
"volume": 143.55036771618228,
"volume_molar": 10.806006506707618,
"formula_full": "Hf2 Al2 Pt4",
"formula_reduced": "HfAlPt2",
"formula_anonymous": "ABC2",
"energy": -58.71109631,
"energy_per_atom": -7.33888703875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.71109631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.116000Z",
"spacegroup": 194
},
{
"id": "mp-1190991",
"created_at": "2022-09-04T14:39:36.835302Z",
"structure_string": "Re2 Pt2 N8 Cl12\n1.0\n5.379375 -5.641409 0.000000\n5.379375 5.641409 0.000000\n0.000000 0.000000 10.000413\nRe Pt N Cl\n2 2 8 12\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.018917 0.782315 0.420654 N\n0.217685 0.981083 0.579346 N\n0.717685 0.481083 0.920654 N\n0.518917 0.282315 0.079346 N\n0.981083 0.217685 0.579346 N\n0.782315 0.018917 0.420654 N\n0.282315 0.518917 0.079346 N\n0.481083 0.717685 0.920654 N\n0.681433 0.681433 0.621440 Cl\n0.318567 0.318567 0.378560 Cl\n0.818567 0.818567 0.121440 Cl\n0.181433 0.181433 0.878560 Cl\n0.565055 0.276627 0.636536 Cl\n0.723373 0.434945 0.363464 Cl\n0.223373 0.934945 0.136536 Cl\n0.065055 0.776627 0.863464 Cl\n0.434945 0.723373 0.363464 Cl\n0.276627 0.565055 0.636536 Cl\n0.776627 0.065055 0.863464 Cl\n0.934945 0.223373 0.136536 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Re",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pt-Re",
"density": 3.556714698533187,
"density_atomic": 0.03954065895779237,
"volume": 606.9701576197496,
"volume_molar": 15.230248859606327,
"formula_full": "Re2 Pt2 N8 Cl12",
"formula_reduced": "RePt(N2Cl3)2",
"formula_anonymous": "ABC4D6",
"energy": -110.44588177,
"energy_per_atom": -4.601911740416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.18988177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.863000Z",
"spacegroup": 64
},
{
"id": "mp-18411",
"created_at": "2022-09-04T14:39:36.836052Z",
"structure_string": "Na12 Ge4 Se12\n1.0\n12.079930 0.000000 0.000000\n0.000000 8.362382 0.000000\n0.000000 4.105833 7.395182\nNa Ge Se\n12 4 12\ndirect\n0.269922 0.225407 0.531399 Na\n0.769922 0.274593 0.468601 Na\n0.730078 0.774593 0.468601 Na\n0.230078 0.725407 0.531399 Na\n0.558511 0.015179 0.771183 Na\n0.058511 0.484821 0.228817 Na\n0.441489 0.984821 0.228817 Na\n0.941489 0.515179 0.771183 Na\n0.162051 0.976313 0.004804 Na\n0.662051 0.523687 0.995196 Na\n0.837949 0.023687 0.995196 Na\n0.337949 0.476313 0.004804 Na\n0.989898 0.962944 0.659722 Ge\n0.489898 0.537056 0.340278 Ge\n0.010102 0.037056 0.340278 Ge\n0.510102 0.462944 0.659722 Ge\n0.381439 0.227249 0.838723 Se\n0.881439 0.272751 0.161277 Se\n0.618561 0.772751 0.161277 Se\n0.118561 0.727249 0.838723 Se\n0.469153 0.735818 0.670442 Se\n0.969153 0.764182 0.329558 Se\n0.530847 0.264182 0.329558 Se\n0.030847 0.235818 0.670442 Se\n0.697710 0.367503 0.746063 Se\n0.197710 0.132497 0.253937 Se\n0.302290 0.632497 0.253937 Se\n0.802290 0.867503 0.746063 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ge",
"Se"
],
"chemical_system": "Ge-Na-Se",
"density": 3.3652661506783472,
"density_atomic": 0.037481308531107434,
"volume": 747.0390201761909,
"volume_molar": 16.067050473976792,
"formula_full": "Na12 Ge4 Se12",
"formula_reduced": "Na3GeSe3",
"formula_anonymous": "AB3C3",
"energy": -106.24013534,
"energy_per_atom": -3.7942905478571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.57613534,
"band_gap": 1.8881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.836000Z",
"spacegroup": 14
}
]
}