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=-density_atomic&page=11528",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=11526",
"results": [
{
"id": "mp-676128",
"created_at": "2022-09-04T14:42:19.570850Z",
"structure_string": "Si6 N2 Cl18\n1.0\n9.401796 0.000000 0.000000\n-4.414943 -9.159022 0.000000\n-2.630554 0.597237 -10.564380\nSi N Cl\n6 2 18\ndirect\n0.683227 0.320445 0.201119 Si\n0.987572 0.268905 0.209522 Si\n0.193636 0.346640 0.560587 Si\n0.806364 0.653360 0.439413 Si\n0.012428 0.731095 0.790478 Si\n0.316773 0.679555 0.798881 Si\n0.822570 0.263014 0.237522 N\n0.177430 0.736986 0.762478 N\n0.962784 0.164944 0.044457 Cl\n0.552533 0.830918 0.855752 Cl\n0.333014 0.594020 0.611927 Cl\n0.085384 0.156156 0.352567 Cl\n0.555245 0.971408 0.446037 Cl\n0.288451 0.500228 0.901817 Cl\n0.021095 0.716243 0.389000 Cl\n0.670563 0.743352 0.321457 Cl\n0.817269 0.528710 0.779913 Cl\n0.182731 0.471290 0.220087 Cl\n0.329437 0.256648 0.678543 Cl\n0.978905 0.283757 0.611000 Cl\n0.711549 0.499772 0.098183 Cl\n0.444755 0.028592 0.553963 Cl\n0.914616 0.843844 0.647433 Cl\n0.666986 0.405980 0.388073 Cl\n0.447467 0.169082 0.144248 Cl\n0.037216 0.835056 0.955543 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Si",
"N",
"Cl"
],
"chemical_system": "Cl-N-Si",
"density": 1.5235803849081786,
"density_atomic": 0.028580472723072514,
"volume": 909.712034924134,
"volume_molar": 21.070822789919887,
"formula_full": "Si6 N2 Cl18",
"formula_reduced": "Si3NCl9",
"formula_anonymous": "AB3C9",
"energy": -115.95117177,
"energy_per_atom": -4.459660452692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.17717177,
"band_gap": 1.0108,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0077086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.530000Z",
"spacegroup": 2
},
{
"id": "mp-756473",
"created_at": "2022-09-04T14:45:22.231224Z",
"structure_string": "W2 S2 Cl8\n1.0\n6.708660 0.000000 0.000000\n-0.452264 7.933761 0.000000\n-0.582257 -1.609550 7.888647\nW S Cl\n2 2 8\ndirect\n0.141591 0.212749 0.760078 W\n0.858409 0.787251 0.239922 W\n0.320301 0.270933 0.991762 S\n0.679699 0.729067 0.008238 S\n0.829517 0.141712 0.838675 Cl\n0.832578 0.079032 0.329180 Cl\n0.361086 0.253551 0.563547 Cl\n0.018914 0.469489 0.727098 Cl\n0.981086 0.530511 0.272902 Cl\n0.638914 0.746449 0.436453 Cl\n0.167422 0.920968 0.670820 Cl\n0.170483 0.858288 0.161325 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"W",
"S",
"Cl"
],
"chemical_system": "Cl-S-W",
"density": 2.829444989500461,
"density_atomic": 0.028580105511345995,
"volume": 419.8724877077913,
"volume_molar": 21.07109351856408,
"formula_full": "W2 S2 Cl8",
"formula_reduced": "WSCl4",
"formula_anonymous": "ABC4",
"energy": -64.45579153,
"energy_per_atom": -5.371315960833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.53779153,
"band_gap": 1.9545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.194000Z",
"spacegroup": 2
},
{
"id": "mp-867843",
"created_at": "2022-09-04T14:44:58.524594Z",
"structure_string": "Rb2 U2 Te6 Au2\n1.0\n2.214081 -8.296737 0.000000\n2.214081 8.296737 0.000000\n0.000000 0.000000 11.429019\nRb U Te Au\n2 2 6 2\ndirect\n0.245612 0.754388 0.250000 Rb\n0.754388 0.245612 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.626534 0.373466 0.046179 Te\n0.930927 0.069073 0.250000 Te\n0.626534 0.373466 0.453821 Te\n0.373466 0.626534 0.546179 Te\n0.069073 0.930927 0.750000 Te\n0.373466 0.626534 0.953821 Te\n0.536624 0.463376 0.250000 Au\n0.463376 0.536624 0.750000 Au\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"U",
"Te",
"Au"
],
"chemical_system": "Au-Rb-Te-U",
"density": 7.144201070417776,
"density_atomic": 0.028578634034341046,
"volume": 419.89410640062073,
"volume_molar": 21.07217844199129,
"formula_full": "Rb2 U2 Te6 Au2",
"formula_reduced": "RbUTe3Au",
"formula_anonymous": "ABCD3",
"energy": -61.14978639,
"energy_per_atom": -5.0958155325000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.617786390000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.174000Z",
"spacegroup": 63
},
{
"id": "mp-675033",
"created_at": "2022-09-04T14:41:53.097005Z",
"structure_string": "Ga12 Ag2 Te19\n1.0\n10.454942 0.000000 0.000000\n0.079930 10.502036 0.000000\n0.042842 0.160763 10.516833\nGa Ag Te\n12 2 19\ndirect\n0.991141 0.667957 0.922237 Ga\n0.386286 0.592423 0.968607 Ga\n0.675001 0.840668 0.873179 Ga\n0.036886 0.402881 0.620321 Ga\n0.808990 0.122493 0.600167 Ga\n0.905878 0.748774 0.591333 Ga\n0.581912 0.833617 0.503329 Ga\n0.502824 0.169359 0.419765 Ga\n0.125168 0.159144 0.328391 Ga\n0.402671 0.881403 0.184697 Ga\n0.412264 0.252974 0.090308 Ga\n0.077436 0.328046 0.010473 Ga\n0.241155 0.695919 0.418497 Ag\n0.918087 0.002940 0.074148 Ag\n0.249177 0.175651 0.920464 Te\n0.415546 0.836535 0.924264 Te\n0.751764 0.077732 0.842602 Te\n0.913351 0.432697 0.834741 Te\n0.083827 0.819290 0.748501 Te\n0.676220 0.670160 0.684439 Te\n0.416762 0.000445 0.583945 Te\n0.076586 0.160139 0.585877 Te\n0.686311 0.316914 0.497310 Te\n0.010461 0.569275 0.440799 Te\n0.814592 0.929888 0.431488 Te\n0.317471 0.325912 0.321422 Te\n0.490311 0.683043 0.324181 Te\n0.159281 0.919744 0.251179 Te\n0.925793 0.243922 0.193823 Te\n0.571105 0.070936 0.186376 Te\n0.165663 0.563994 0.085385 Te\n0.808528 0.754597 0.072791 Te\n0.563352 0.430427 0.989361 Te\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Ga",
"Ag",
"Te"
],
"chemical_system": "Ag-Ga-Te",
"density": 4.99977254197396,
"density_atomic": 0.028578131591544202,
"volume": 1154.729093967926,
"volume_molar": 21.0725489198246,
"formula_full": "Ga12 Ag2 Te19",
"formula_reduced": "Ga12Ag2Te19",
"formula_anonymous": "A2B12C19",
"energy": -118.29010981,
"energy_per_atom": -3.584548782121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.27210981000002,
"band_gap": 0.6990000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.238000Z",
"spacegroup": 1
},
{
"id": "mp-571146",
"created_at": "2022-09-04T14:40:58.422379Z",
"structure_string": "Sn4 I4 Cl4\n1.0\n4.431985 0.000000 0.000000\n0.000000 9.014653 0.000000\n0.000000 0.000000 10.510224\nSn I Cl\n4 4 4\ndirect\n0.750000 0.134512 0.354707 Sn\n0.250000 0.865488 0.645293 Sn\n0.750000 0.634512 0.145293 Sn\n0.250000 0.365488 0.854707 Sn\n0.750000 0.482831 0.675540 I\n0.250000 0.017169 0.175540 I\n0.750000 0.982831 0.824460 I\n0.250000 0.517169 0.324460 I\n0.250000 0.137179 0.553081 Cl\n0.750000 0.362821 0.053081 Cl\n0.250000 0.637179 0.946919 Cl\n0.750000 0.862821 0.446919 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sn",
"I",
"Cl"
],
"chemical_system": "Cl-I-Sn",
"density": 4.445907320757535,
"density_atomic": 0.02857735158832379,
"volume": 419.9129496976547,
"volume_molar": 21.07312408355063,
"formula_full": "Sn4 I4 Cl4",
"formula_reduced": "SnICl",
"formula_anonymous": "ABC",
"energy": -42.42355608,
"energy_per_atom": -3.53529634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.45155608,
"band_gap": 2.5118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.077000Z",
"spacegroup": 62
},
{
"id": "mp-756439",
"created_at": "2022-09-04T14:44:31.140723Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.411742 0.000000 0.000000\n0.000000 7.964401 0.000000\n0.000000 0.806149 13.942607\nSr La Br\n2 2 10\ndirect\n0.750000 0.542977 0.646894 Sr\n0.250000 0.457023 0.353106 Sr\n0.250000 0.950386 0.839847 La\n0.750000 0.049614 0.160153 La\n0.750000 0.953376 0.685363 Br\n0.250000 0.851324 0.064563 Br\n0.250000 0.696937 0.521776 Br\n0.750000 0.674110 0.878436 Br\n0.750000 0.683067 0.260782 Br\n0.250000 0.316933 0.739218 Br\n0.250000 0.325890 0.121564 Br\n0.750000 0.303063 0.478224 Br\n0.750000 0.148676 0.935437 Br\n0.250000 0.046624 0.314637 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.244023298246201,
"density_atomic": 0.028577275688478815,
"volume": 489.8997424602033,
"volume_molar": 21.07318005273638,
"formula_full": "Sr2 La2 Br10",
"formula_reduced": "SrLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.289937390000006,
"energy_per_atom": -4.520709813571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.94993739,
"band_gap": 2.5607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.286000Z",
"spacegroup": 11
},
{
"id": "mp-1103520",
"created_at": "2022-09-04T14:47:22.525123Z",
"structure_string": "Cs4 Si2 S6\n1.0\n3.643391 7.014410 0.000000\n-3.643391 7.014410 0.000000\n0.000000 5.984534 8.215615\nCs Si S\n4 2 6\ndirect\n0.919951 0.919951 0.860051 Cs\n0.080049 0.080049 0.139949 Cs\n0.697879 0.697879 0.686400 Cs\n0.302121 0.302121 0.313600 Cs\n0.611486 0.611486 0.327655 Si\n0.388514 0.388514 0.672345 Si\n0.722921 0.277079 0.500000 S\n0.277079 0.722921 0.500000 S\n0.608961 0.608961 0.124291 S\n0.391039 0.391039 0.875709 S\n0.778538 0.778538 0.280782 S\n0.221462 0.221462 0.719218 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Si",
"S"
],
"chemical_system": "Cs-S-Si",
"density": 3.085165526811575,
"density_atomic": 0.028576842600159035,
"volume": 419.9204288556783,
"volume_molar": 21.073499421403834,
"formula_full": "Cs4 Si2 S6",
"formula_reduced": "Cs2SiS3",
"formula_anonymous": "AB2C3",
"energy": -55.95544744,
"energy_per_atom": -4.662953953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.93744744,
"band_gap": 2.9485,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.861000Z",
"spacegroup": 12
},
{
"id": "mp-29413",
"created_at": "2022-09-04T14:39:17.851692Z",
"structure_string": "Rb6 Nb4 Br18\n1.0\n3.933839 -6.813609 0.000000\n3.933839 6.813609 0.000000\n0.000000 0.000000 18.278107\nRb Nb Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.067120 Rb\n0.666667 0.333333 0.567120 Rb\n0.333333 0.666667 0.432880 Rb\n0.666667 0.333333 0.932880 Rb\n0.333333 0.666667 0.824444 Nb\n0.666667 0.333333 0.324444 Nb\n0.666667 0.333333 0.175556 Nb\n0.333333 0.666667 0.675556 Nb\n0.825313 0.174687 0.405983 Br\n0.825313 0.650625 0.405983 Br\n0.349375 0.174687 0.405983 Br\n0.650625 0.825313 0.905983 Br\n0.174687 0.349375 0.594017 Br\n0.174687 0.825313 0.905983 Br\n0.174687 0.349375 0.905983 Br\n0.825313 0.174687 0.094017 Br\n0.349375 0.174687 0.094017 Br\n0.650625 0.825313 0.594017 Br\n0.495628 0.991255 0.250000 Br\n0.504372 0.495628 0.750000 Br\n0.991255 0.495628 0.750000 Br\n0.008745 0.504372 0.250000 Br\n0.495628 0.504372 0.250000 Br\n0.504372 0.008745 0.750000 Br\n0.825313 0.650625 0.094017 Br\n0.174687 0.825313 0.594017 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"Br"
],
"chemical_system": "Br-Nb-Rb",
"density": 3.9362984992287386,
"density_atomic": 0.028576104858231626,
"volume": 979.839629610483,
"volume_molar": 21.074043470502122,
"formula_full": "Rb6 Nb4 Br18",
"formula_reduced": "Rb3Nb2Br9",
"formula_anonymous": "A2B3C9",
"energy": -121.45274289,
"energy_per_atom": -4.337597960357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.84074289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0912879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.161000Z",
"spacegroup": 194
},
{
"id": "mp-1025705",
"created_at": "2022-09-04T14:41:11.750414Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n1.700544 -2.945428 0.000000\n1.700544 2.945428 0.000000\n0.000000 0.000000 31.440569\nTe Mo W Se\n2 1 2 4\ndirect\n0.000000 0.000000 0.406789 Te\n0.000000 0.000000 0.287171 Te\n0.000000 0.000000 0.115626 Mo\n0.000000 0.000000 0.578334 W\n0.333333 0.666667 0.346961 W\n0.333333 0.666667 0.063249 Se\n0.333333 0.666667 0.525746 Se\n0.333333 0.666667 0.168058 Se\n0.333333 0.666667 0.630907 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.45494127827647,
"density_atomic": 0.028574973231787138,
"volume": 314.960924967317,
"volume_molar": 21.074878045033124,
"formula_full": "Te2 Mo1 W2 Se4",
"formula_reduced": "Te2Mo(WSe2)2",
"formula_anonymous": "AB2C2D4",
"energy": -63.4572393,
"energy_per_atom": -7.050804366666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.7252393,
"band_gap": 0.2875999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.633000Z",
"spacegroup": 156
},
{
"id": "mp-736223",
"created_at": "2022-09-04T14:42:25.638513Z",
"structure_string": "Cs8 In4 Cl20 O4\n1.0\n7.858277 0.000000 0.000000\n0.000000 11.072233 0.000000\n0.000000 0.000000 14.479639\nCs In Cl O\n8 4 20 4\ndirect\n0.671423 0.994074 0.861991 Cs\n0.828577 0.505926 0.361991 Cs\n0.328577 0.494074 0.138009 Cs\n0.171423 0.005926 0.638009 Cs\n0.328577 0.005926 0.138009 Cs\n0.171423 0.494074 0.638009 Cs\n0.671423 0.505926 0.861991 Cs\n0.828577 0.994074 0.361991 Cs\n0.721445 0.250000 0.611755 In\n0.778555 0.250000 0.111755 In\n0.278555 0.750000 0.388245 In\n0.221445 0.750000 0.888245 In\n0.419943 0.250000 0.711538 Cl\n0.080057 0.250000 0.211538 Cl\n0.580057 0.750000 0.288462 Cl\n0.919943 0.750000 0.788462 Cl\n0.895444 0.250000 0.753222 Cl\n0.604556 0.250000 0.253222 Cl\n0.104556 0.750000 0.246778 Cl\n0.395444 0.750000 0.746778 Cl\n0.954898 0.250000 0.495078 Cl\n0.545102 0.250000 0.995078 Cl\n0.045102 0.750000 0.504922 Cl\n0.454898 0.750000 0.004922 Cl\n0.681555 0.024417 0.601298 Cl\n0.818445 0.475583 0.101298 Cl\n0.318445 0.524417 0.398702 Cl\n0.181555 0.975583 0.898702 Cl\n0.318445 0.975583 0.398702 Cl\n0.181555 0.524417 0.898702 Cl\n0.681555 0.475583 0.601298 Cl\n0.818445 0.024417 0.101298 Cl\n0.469272 0.250000 0.546885 O\n0.030728 0.250000 0.046885 O\n0.530728 0.750000 0.453115 O\n0.969272 0.750000 0.953115 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"In",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-In-O",
"density": 3.025658873526713,
"density_atomic": 0.028574735342600986,
"volume": 1259.8541882671077,
"volume_molar": 21.0750534967224,
"formula_full": "Cs8 In4 Cl20 O4",
"formula_reduced": "Cs2InCl5O",
"formula_anonymous": "ABC2D5",
"energy": -120.19960071,
"energy_per_atom": -3.3388777975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.45160071,
"band_gap": 0.8455000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0428674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.805000Z",
"spacegroup": 62
},
{
"id": "mp-11719",
"created_at": "2022-09-04T14:44:16.272120Z",
"structure_string": "K4 Zn1 P2\n1.0\n8.934708 -2.837537 0.000000\n8.934708 2.837537 0.000000\n8.033547 0.000000 4.831433\nK Zn P\n4 1 2\ndirect\n0.208549 0.208549 0.208549 K\n0.791451 0.791451 0.791451 K\n0.385609 0.385609 0.385609 K\n0.614391 0.614391 0.614391 K\n0.000000 0.000000 0.000000 Zn\n0.084462 0.084462 0.084462 P\n0.915538 0.915538 0.915538 P\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Zn",
"P"
],
"chemical_system": "K-P-Zn",
"density": 1.9233427793358921,
"density_atomic": 0.028573943795713264,
"volume": 244.97843385028838,
"volume_molar": 21.075637311582646,
"formula_full": "K4 Zn1 P2",
"formula_reduced": "K4ZnP2",
"formula_anonymous": "AB2C4",
"energy": -19.30264869,
"energy_per_atom": -2.7575212414285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.30264869,
"band_gap": 0.9455,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.919000Z",
"spacegroup": 166
},
{
"id": "mp-17667",
"created_at": "2022-09-04T14:44:41.332907Z",
"structure_string": "Sr12 Al4 Sb12\n1.0\n3.482557 -10.316190 0.000000\n3.482557 10.316190 0.000000\n0.000000 0.000000 13.638814\nSr Al Sb\n12 4 12\ndirect\n0.810136 0.810136 0.354100 Sr\n0.310136 0.310136 0.145900 Sr\n0.689864 0.689864 0.854100 Sr\n0.189864 0.189864 0.645900 Sr\n0.478643 0.126744 0.870887 Sr\n0.626744 0.978643 0.629113 Sr\n0.021357 0.373256 0.370887 Sr\n0.873256 0.521357 0.129113 Sr\n0.521357 0.873256 0.129113 Sr\n0.373256 0.021357 0.370887 Sr\n0.978643 0.626744 0.629113 Sr\n0.126744 0.478643 0.870887 Sr\n0.086287 0.913713 0.000000 Al\n0.413713 0.586287 0.500000 Al\n0.913713 0.086287 0.000000 Al\n0.586287 0.413713 0.500000 Al\n0.287938 0.287938 0.392413 Sb\n0.787938 0.787938 0.107587 Sb\n0.212062 0.212062 0.892413 Sb\n0.712062 0.712062 0.607587 Sb\n0.948620 0.627488 0.877230 Sb\n0.127488 0.448620 0.622770 Sb\n0.551380 0.872512 0.377230 Sb\n0.372512 0.051380 0.122770 Sb\n0.051380 0.372512 0.122770 Sb\n0.872512 0.551380 0.377230 Sb\n0.448620 0.127488 0.622770 Sb\n0.627488 0.948620 0.877230 Sb\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Al",
"Sb"
],
"chemical_system": "Al-Sb-Sr",
"density": 4.4402436197198405,
"density_atomic": 0.02857155407700381,
"volume": 979.9956951776792,
"volume_molar": 21.077400073407276,
"formula_full": "Sr12 Al4 Sb12",
"formula_reduced": "Sr3AlSb3",
"formula_anonymous": "AB3C3",
"energy": -111.66799084,
"energy_per_atom": -3.98814253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.36399084,
"band_gap": 0.5959999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.620000Z",
"spacegroup": 64
}
]
}