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=-energy_above_hull&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=4",
"results": [
{
"id": "mp-542210",
"created_at": "2022-09-04T14:44:41.814254Z",
"structure_string": "K8 Mo4 P8 O36\n1.0\n4.099179 7.025490 0.000000\n-4.099179 7.025490 0.000000\n0.000000 2.416472 15.567881\nK Mo P O\n8 4 8 36\ndirect\n0.986576 0.302354 0.762702 K\n0.697646 0.013424 0.737298 K\n0.013424 0.697646 0.237298 K\n0.302354 0.986576 0.262702 K\n0.226772 0.063356 0.525773 K\n0.936644 0.773228 0.974227 K\n0.773228 0.936644 0.474227 K\n0.063356 0.226772 0.025773 K\n0.244645 0.528670 0.635862 Mo\n0.471330 0.755355 0.864138 Mo\n0.755355 0.471330 0.364138 Mo\n0.528670 0.244645 0.135862 Mo\n0.547720 0.708806 0.655158 P\n0.291194 0.452280 0.844842 P\n0.452280 0.291194 0.344842 P\n0.708806 0.547720 0.155158 P\n0.734275 0.341392 0.576736 P\n0.658608 0.265725 0.923264 P\n0.265725 0.658608 0.423264 P\n0.341392 0.734275 0.076736 P\n0.557769 0.885052 0.620841 O\n0.114948 0.442231 0.879159 O\n0.442231 0.114948 0.379159 O\n0.885052 0.557769 0.120841 O\n0.359826 0.715878 0.644335 O\n0.284122 0.640174 0.855665 O\n0.640174 0.284122 0.355665 O\n0.715878 0.359826 0.144335 O\n0.875772 0.179242 0.630967 O\n0.820758 0.124228 0.869033 O\n0.124228 0.820758 0.369033 O\n0.179242 0.875772 0.130967 O\n0.536995 0.358506 0.583887 O\n0.641494 0.463005 0.916113 O\n0.463005 0.641494 0.416113 O\n0.358506 0.536995 0.083887 O\n0.817804 0.326376 0.481101 O\n0.673624 0.182196 0.018899 O\n0.182196 0.673624 0.518899 O\n0.326376 0.817804 0.981101 O\n0.715737 0.537381 0.601814 O\n0.462619 0.284263 0.898186 O\n0.284263 0.462619 0.398186 O\n0.537381 0.715737 0.101814 O\n0.604276 0.640324 0.750183 O\n0.359676 0.395724 0.749817 O\n0.395724 0.359676 0.249817 O\n0.640324 0.604276 0.250183 O\n0.204900 0.347692 0.613102 O\n0.652308 0.795100 0.886898 O\n0.795100 0.652308 0.386898 O\n0.347692 0.204900 0.113102 O\n0.028574 0.682725 0.686188 O\n0.317275 0.971426 0.813812 O\n0.971426 0.317275 0.313812 O\n0.682725 0.028574 0.186188 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 2.8154618449894895,
"density_atomic": 0.062453247335974175,
"volume": 896.6707479395233,
"volume_molar": 9.642638320475516,
"formula_full": "K8 Mo4 P8 O36",
"formula_reduced": "K2MoP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -414.03835803,
"energy_per_atom": -7.393542107678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.49835803,
"band_gap": 3.0344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.882000Z",
"spacegroup": 15
},
{
"id": "mp-1080534",
"created_at": "2022-09-04T14:44:41.934065Z",
"structure_string": "Cs2 Li3 I5\n1.0\n2.374101 8.479890 0.000000\n-2.374101 8.479890 0.000000\n0.000000 4.829014 10.111079\nCs Li I\n2 3 5\ndirect\n0.312698 0.312698 0.232580 Cs\n0.687302 0.687302 0.767420 Cs\n0.500000 0.500000 0.500000 Li\n0.050306 0.050306 0.203349 Li\n0.949694 0.949694 0.796651 Li\n0.000000 0.000000 0.000000 I\n0.099384 0.099384 0.565005 I\n0.900616 0.900616 0.434995 I\n0.636040 0.636040 0.204500 I\n0.363960 0.363960 0.795500 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Li",
"I"
],
"chemical_system": "Cs-I-Li",
"density": 3.7572102065521835,
"density_atomic": 0.02456309517874452,
"volume": 407.11481705503553,
"volume_molar": 24.51702733787073,
"formula_full": "Cs2 Li3 I5",
"formula_reduced": "Cs2Li3I5",
"formula_anonymous": "A2B3C5",
"energy": -30.497326290000004,
"energy_per_atom": -3.049732629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.60232629,
"band_gap": 3.8691,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.669000Z",
"spacegroup": 12
},
{
"id": "mp-1367812",
"created_at": "2022-09-04T14:44:42.428433Z",
"structure_string": "Mg4 Mn6 O14\n1.0\n6.105080 0.000000 0.000000\n-1.561131 6.358864 0.000000\n-1.275088 -3.616973 6.846226\nMg Mn O\n4 6 14\ndirect\n0.322199 0.163959 0.531308 Mg\n0.158194 0.726571 0.931344 Mg\n0.841806 0.273429 0.068656 Mg\n0.677801 0.836041 0.468692 Mg\n0.775189 0.430180 0.355759 Mn\n0.920438 0.145335 0.773979 Mn\n0.359410 0.281988 0.078638 Mn\n0.640590 0.718012 0.921362 Mn\n0.079562 0.854665 0.226021 Mn\n0.224811 0.569820 0.644241 Mn\n0.100196 0.287407 0.589692 O\n0.463575 0.571566 0.113393 O\n0.651358 0.297559 0.569473 O\n0.773435 0.995378 0.983452 O\n0.915386 0.576050 0.124616 O\n0.170131 0.171358 0.256759 O\n0.346488 0.836126 0.727273 O\n0.653512 0.163874 0.272727 O\n0.829869 0.828642 0.743241 O\n0.084614 0.423950 0.875384 O\n0.226565 0.004622 0.016548 O\n0.348642 0.702441 0.430527 O\n0.536425 0.428434 0.886607 O\n0.899804 0.712593 0.410308 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.066315947850689,
"density_atomic": 0.09030028361742068,
"volume": 265.7798961261505,
"volume_molar": 6.669016440207737,
"formula_full": "Mg4 Mn6 O14",
"formula_reduced": "Mg2Mn3O7",
"formula_anonymous": "A2B3C7",
"energy": -133.25648016,
"energy_per_atom": -5.55235334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.63048016000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0088084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.196000Z",
"spacegroup": 2
},
{
"id": "mp-674310",
"created_at": "2022-09-04T14:44:42.860500Z",
"structure_string": "Cr4 Cu3 Se8\n1.0\n-3.723278 3.750595 5.317004\n3.723278 -3.750595 5.317004\n3.723278 3.750595 -5.317004\nCr Cu Se\n4 3 8\ndirect\n0.754252 0.013600 0.259349 Cr\n0.754252 0.494903 0.740651 Cr\n0.769102 0.009057 0.760045 Cr\n0.249012 0.009057 0.239955 Cr\n0.118603 0.618603 0.500000 Cu\n0.351387 0.851387 0.500000 Cu\n0.374687 0.374687 0.000000 Cu\n0.991903 0.226935 0.235032 Se\n0.971608 0.750767 0.220840 Se\n0.991903 0.756871 0.764968 Se\n0.529927 0.750767 0.779160 Se\n0.980957 0.244480 0.736477 Se\n0.508004 0.244480 0.263523 Se\n0.512202 0.250529 0.738326 Se\n0.512202 0.773876 0.261674 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se",
"density": 5.760513464396329,
"density_atomic": 0.05050549665485339,
"volume": 296.99737639464547,
"volume_molar": 11.923733373328378,
"formula_full": "Cr4 Cu3 Se8",
"formula_reduced": "Cr4Cu3Se8",
"formula_anonymous": "A3B4C8",
"energy": -88.92965001,
"energy_per_atom": -5.928643334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.15365001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9822369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.260000Z",
"spacegroup": 44
},
{
"id": "mp-1093765",
"created_at": "2022-09-04T14:44:43.040006Z",
"structure_string": "Hf1 Ag1 Au2\n1.0\n-5.288018 5.701453 8.064240\n5.288018 -5.701453 8.064240\n5.288018 5.701453 -8.064240\nHf Ag Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ag\n0.000000 0.254819 0.254819 Au\n0.000000 0.745181 0.745181 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Hf",
"density": 1.1615612881262105,
"density_atomic": 0.0041129940601303434,
"volume": 972.527541134654,
"volume_molar": 146.41744364223942,
"formula_full": "Hf1 Ag1 Au2",
"formula_reduced": "HfAgAu2",
"formula_anonymous": "ABC2",
"energy": -12.4360124,
"energy_per_atom": -3.1090031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.4360124,
"band_gap": 9.999999999976694e-05,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2734418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.143000Z",
"spacegroup": 71
},
{
"id": "mp-557979",
"created_at": "2022-09-04T14:44:41.586330Z",
"structure_string": "Mn4 Tl8 As8 S20\n1.0\n3.859268 -7.844447 0.000000\n3.859268 7.844447 0.000000\n0.000000 0.000000 17.078588\nMn Tl As S\n4 8 8 20\ndirect\n0.102974 0.602974 0.250000 Mn\n0.897026 0.397026 0.750000 Mn\n0.602974 0.102974 0.250000 Mn\n0.397026 0.897026 0.750000 Mn\n0.649443 0.350557 0.000000 Tl\n0.149443 0.850557 0.500000 Tl\n0.911950 0.911950 0.319086 Tl\n0.350557 0.649443 0.000000 Tl\n0.088050 0.088050 0.680914 Tl\n0.850557 0.149443 0.500000 Tl\n0.588050 0.588050 0.819086 Tl\n0.411950 0.411950 0.180914 Tl\n0.415072 0.648567 0.392832 As\n0.351433 0.584928 0.607168 As\n0.084928 0.851433 0.892832 As\n0.851433 0.084928 0.892832 As\n0.584928 0.351433 0.607168 As\n0.915072 0.148567 0.107168 As\n0.148567 0.915072 0.107168 As\n0.648567 0.415072 0.392832 As\n0.048574 0.609580 0.103725 S\n0.469586 0.744632 0.264743 S\n0.255368 0.530414 0.735257 S\n0.844683 0.844683 0.119549 S\n0.109580 0.548574 0.396275 S\n0.755368 0.030414 0.764743 S\n0.344683 0.344683 0.380451 S\n0.390420 0.951426 0.896275 S\n0.609580 0.048574 0.103725 S\n0.155317 0.155317 0.880451 S\n0.890420 0.451426 0.603725 S\n0.969586 0.244632 0.235257 S\n0.655317 0.655317 0.619549 S\n0.030414 0.755368 0.764743 S\n0.744632 0.469586 0.264743 S\n0.451426 0.890420 0.603725 S\n0.951426 0.390420 0.896275 S\n0.548574 0.109580 0.396275 S\n0.530414 0.255368 0.735257 S\n0.244632 0.969586 0.235257 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Tl",
"As",
"S"
],
"chemical_system": "As-Mn-S-Tl",
"density": 4.970836371689033,
"density_atomic": 0.03868216403895651,
"volume": 1034.068310131675,
"volume_molar": 15.568262297670701,
"formula_full": "Mn4 Tl8 As8 S20",
"formula_reduced": "MnTl2As2S5",
"formula_anonymous": "AB2C2D5",
"energy": -198.16402086,
"energy_per_atom": -4.9541005215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.10402086,
"band_gap": 0.5422000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.001322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.916000Z",
"spacegroup": 64
},
{
"id": "mp-1246736",
"created_at": "2022-09-04T14:44:41.618982Z",
"structure_string": "Mn6 V2 N6\n1.0\n6.872955 0.021305 0.000000\n-3.410783 5.912178 0.000000\n0.000000 0.000000 3.902309\nMn V N\n6 2 6\ndirect\n0.845067 0.689618 0.250000 Mn\n0.845383 0.155648 0.250000 Mn\n0.307319 0.153543 0.250000 Mn\n0.154933 0.310382 0.750000 Mn\n0.154617 0.844352 0.750000 Mn\n0.692681 0.846457 0.750000 Mn\n0.664527 0.332138 0.750000 V\n0.335473 0.667862 0.250000 V\n0.823744 0.645212 0.750000 N\n0.824223 0.178887 0.750000 N\n0.353100 0.176439 0.750000 N\n0.176256 0.354788 0.250000 N\n0.175777 0.821113 0.250000 N\n0.646900 0.823561 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"V",
"N"
],
"chemical_system": "Mn-N-V",
"density": 5.389301830738168,
"density_atomic": 0.0881331750012573,
"volume": 158.85051230481915,
"volume_molar": 6.833001034983806,
"formula_full": "Mn6 V2 N6",
"formula_reduced": "Mn3VN3",
"formula_anonymous": "AB3C3",
"energy": -130.23240485,
"energy_per_atom": -9.302314632142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.06640485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.3186248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.309000Z",
"spacegroup": 194
},
{
"id": "mp-18399",
"created_at": "2022-09-04T14:44:41.723222Z",
"structure_string": "Dy6 Ni14 B4\n1.0\n2.535555 -4.391710 0.000000\n2.535555 4.391710 0.000000\n0.000000 0.000000 14.287873\nDy Ni B\n6 14 4\ndirect\n0.333333 0.666667 0.468069 Dy\n0.666667 0.333333 0.968069 Dy\n0.666667 0.333333 0.531931 Dy\n0.333333 0.666667 0.031931 Dy\n0.666667 0.333333 0.750000 Dy\n0.333333 0.666667 0.250000 Dy\n0.834433 0.668866 0.350828 Ni\n0.331134 0.165567 0.350828 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.834433 0.165567 0.149172 Ni\n0.668866 0.834433 0.649172 Ni\n0.165567 0.331134 0.649172 Ni\n0.834433 0.668866 0.149172 Ni\n0.331134 0.165567 0.149172 Ni\n0.668866 0.834433 0.850828 Ni\n0.165567 0.331134 0.850828 Ni\n0.165567 0.834433 0.649172 Ni\n0.165567 0.834433 0.850828 Ni\n0.834433 0.165567 0.350828 Ni\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.750000 B\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.250000 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"B"
],
"chemical_system": "B-Dy-Ni",
"density": 9.601768473765825,
"density_atomic": 0.07542355089853098,
"volume": 318.20299779160155,
"volume_molar": 7.984430178979141,
"formula_full": "Dy6 Ni14 B4",
"formula_reduced": "Dy3Ni7B2",
"formula_anonymous": "A2B3C7",
"energy": -147.49518823,
"energy_per_atom": -6.145632842916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.49518823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.037615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.126000Z",
"spacegroup": 194
},
{
"id": "mp-865049",
"created_at": "2022-09-04T14:44:41.768928Z",
"structure_string": "Hf1 Mg1 Pd2\n1.0\n0.000000 3.260637 3.260637\n3.260637 0.000000 3.260637\n3.260637 3.260637 0.000000\nHf Mg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Pd"
],
"chemical_system": "Hf-Mg-Pd",
"density": 9.954600977466313,
"density_atomic": 0.057692935692761654,
"volume": 69.3325786245586,
"volume_molar": 10.438263693271477,
"formula_full": "Hf1 Mg1 Pd2",
"formula_reduced": "HfMgPd2",
"formula_anonymous": "ABC2",
"energy": -24.81814596,
"energy_per_atom": -6.20453649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.81814596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.396000Z",
"spacegroup": 225
},
{
"id": "mp-7449",
"created_at": "2022-09-04T14:44:41.933986Z",
"structure_string": "Cs4 Se6\n1.0\n4.063210 -5.879532 0.000000\n4.063210 5.879532 0.000000\n0.000000 0.000000 8.537902\nCs Se\n4 6\ndirect\n0.582531 0.417469 0.178696 Cs\n0.417469 0.582531 0.678696 Cs\n0.097750 0.902250 0.459787 Cs\n0.902250 0.097750 0.959787 Cs\n0.073473 0.399251 0.334152 Se\n0.926527 0.600749 0.834152 Se\n0.600749 0.926527 0.334152 Se\n0.399251 0.073473 0.834152 Se\n0.207526 0.792474 0.992213 Se\n0.792474 0.207526 0.492213 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Cs",
"Se"
],
"chemical_system": "Cs-Se",
"density": 4.092483447738724,
"density_atomic": 0.024513583996116126,
"volume": 407.93708507023604,
"volume_molar": 24.566545475170557,
"formula_full": "Cs4 Se6",
"formula_reduced": "Cs2Se3",
"formula_anonymous": "A2B3",
"energy": -35.5920879,
"energy_per_atom": -3.5592087900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.7600879,
"band_gap": 0.7396,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.997000Z",
"spacegroup": 36
},
{
"id": "mp-753165",
"created_at": "2022-09-04T14:44:41.949294Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n2.861488 4.922258 0.000000\n-2.861488 4.922258 0.000000\n0.000000 3.327329 4.899946\nLi Fe Ni O\n2 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n0.230705 0.230705 0.293307 O\n0.236856 0.746147 0.296354 O\n0.746147 0.236856 0.296354 O\n0.731706 0.731706 0.290920 O\n0.268294 0.268294 0.709080 O\n0.253853 0.763144 0.703646 O\n0.763144 0.253853 0.703646 O\n0.769295 0.769295 0.706693 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.428370304660058,
"density_atomic": 0.10142626748899261,
"volume": 138.03130438098162,
"volume_molar": 5.937456744776258,
"formula_full": "Li2 Fe3 Ni1 O8",
"formula_reduced": "Li2Fe3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -95.23104485,
"energy_per_atom": -6.802217489285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.42604485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.368000Z",
"spacegroup": 12
},
{
"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
}
]
}