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=decomposes_to&page=10378",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10376",
"results": [
{
"id": "mp-1104129",
"created_at": "2022-09-04T14:40:02.800496Z",
"structure_string": "Sn1 Mo6 Se8\n1.0\n4.872396 -4.831126 0.000000\n4.872396 4.831126 0.000000\n0.082191 0.000000 6.860996\nSn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.761832 0.577933 0.440873 Mo\n0.440873 0.761832 0.577933 Mo\n0.577933 0.440873 0.761832 Mo\n0.238168 0.422067 0.559127 Mo\n0.559127 0.238168 0.422067 Mo\n0.422067 0.559127 0.238168 Mo\n0.759925 0.759925 0.759925 Se\n0.240075 0.240075 0.240075 Se\n0.252714 0.622404 0.877061 Se\n0.877061 0.252714 0.622404 Se\n0.622404 0.877061 0.252714 Se\n0.747286 0.377596 0.122939 Se\n0.122939 0.747286 0.377596 Se\n0.377596 0.122939 0.747286 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sn",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sn",
"density": 6.817016464212601,
"density_atomic": 0.04643903161117717,
"volume": 323.00415145585697,
"volume_molar": 12.967843107543532,
"formula_full": "Sn1 Mo6 Se8",
"formula_reduced": "Sn(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -108.09221584,
"energy_per_atom": -7.206147722666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.31621584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.085000Z",
"spacegroup": 148
},
{
"id": "mp-505607",
"created_at": "2022-09-04T14:40:02.802859Z",
"structure_string": "In4 Ag4 Ge2 Se12\n1.0\n3.842342 6.504145 0.000000\n-3.842342 6.504145 0.000000\n0.000000 4.302913 12.210627\nIn Ag Ge Se\n4 4 2 12\ndirect\n0.498409 0.683030 0.064326 In\n0.683030 0.498409 0.564326 In\n0.705200 0.833733 0.262122 In\n0.833733 0.705200 0.762122 In\n0.017073 0.201132 0.255454 Ag\n0.201132 0.017073 0.755454 Ag\n0.198005 0.614972 0.418799 Ag\n0.614972 0.198005 0.918799 Ag\n0.070629 0.602952 0.005260 Ge\n0.602952 0.070629 0.505260 Ge\n0.890095 0.399218 0.053536 Se\n0.399218 0.890095 0.553536 Se\n0.356771 0.837816 0.248225 Se\n0.837816 0.356771 0.748225 Se\n0.900181 0.925284 0.061965 Se\n0.925284 0.900181 0.561965 Se\n0.651217 0.174420 0.312521 Se\n0.174420 0.651217 0.812521 Se\n0.486924 0.947315 0.875717 Se\n0.947315 0.486924 0.375717 Se\n0.370349 0.399477 0.086976 Se\n0.399477 0.370349 0.586976 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
"In",
"Ag",
"Ge",
"Se"
],
"chemical_system": "Ag-Ge-In-Se",
"density": 5.396807383214333,
"density_atomic": 0.03604694696112831,
"volume": 610.3152098768304,
"volume_molar": 16.706382281123705,
"formula_full": "In4 Ag4 Ge2 Se12",
"formula_reduced": "In2Ag2GeSe6",
"formula_anonymous": "AB2C2D6",
"energy": -87.13328329000001,
"energy_per_atom": -3.9606037859090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.46928329,
"band_gap": 0.4369999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.625000Z",
"spacegroup": 9
},
{
"id": "mp-34492",
"created_at": "2022-09-04T14:40:02.815782Z",
"structure_string": "Na4 Tb2 O6\n1.0\n5.077462 3.016973 0.000000\n-5.077462 3.016973 0.000000\n0.000000 2.156662 5.509750\nNa Tb O\n4 2 6\ndirect\n0.919564 0.080436 0.750000 Na\n0.245731 0.754269 0.750000 Na\n0.080436 0.919564 0.250000 Na\n0.754269 0.245731 0.250000 Na\n0.594508 0.405492 0.750000 Tb\n0.405492 0.594508 0.250000 Tb\n0.644769 0.785026 0.492231 O\n0.355231 0.214974 0.507769 O\n0.214974 0.355231 0.007769 O\n0.000000 0.500000 0.500000 O\n0.785026 0.644769 0.992231 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Tb",
"O"
],
"chemical_system": "Na-O-Tb",
"density": 4.975689049155438,
"density_atomic": 0.07108881116392711,
"volume": 168.80293542015525,
"volume_molar": 8.47129198167804,
"formula_full": "Na4 Tb2 O6",
"formula_reduced": "Na2TbO3",
"formula_anonymous": "AB2C3",
"energy": -73.60697983,
"energy_per_atom": -6.133914985833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.48497983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.416000Z",
"spacegroup": 15
},
{
"id": "mp-771029",
"created_at": "2022-09-04T14:40:02.827902Z",
"structure_string": "Li6 Fe2 B2 As2 O14\n1.0\n6.598418 0.000000 0.000000\n0.000000 5.094512 0.000000\n0.000000 0.571150 8.557775\nLi Fe B As O\n6 2 2 2 14\ndirect\n0.750000 0.262192 0.915073 Li\n0.013830 0.763324 0.778596 Li\n0.486170 0.763324 0.778596 Li\n0.513830 0.236676 0.221404 Li\n0.986170 0.236676 0.221404 Li\n0.250000 0.737808 0.084927 Li\n0.250000 0.219417 0.680981 Fe\n0.750000 0.780583 0.319019 Fe\n0.250000 0.276909 0.964119 B\n0.750000 0.723091 0.035881 B\n0.750000 0.277485 0.578813 As\n0.250000 0.722515 0.421187 As\n0.750000 0.660865 0.884402 O\n0.250000 0.022126 0.910052 O\n0.250000 0.479508 0.842428 O\n0.946549 0.182208 0.701432 O\n0.553451 0.182208 0.701432 O\n0.750000 0.613413 0.538215 O\n0.250000 0.851320 0.600898 O\n0.750000 0.148680 0.399102 O\n0.250000 0.386587 0.461785 O\n0.446549 0.817792 0.298568 O\n0.053451 0.817792 0.298568 O\n0.750000 0.520492 0.157572 O\n0.750000 0.977874 0.089948 O\n0.250000 0.339135 0.115598 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Fe",
"B",
"As",
"O"
],
"chemical_system": "As-B-Fe-Li-O",
"density": 3.1677742554341477,
"density_atomic": 0.09037952833687873,
"volume": 287.67576550176443,
"volume_molar": 6.6631690503552985,
"formula_full": "Li6 Fe2 B2 As2 O14",
"formula_reduced": "Li3FeBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -177.0175209,
"energy_per_atom": -6.808366188461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.8875209,
"band_gap": 2.1952,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0020406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.344000Z",
"spacegroup": 11
},
{
"id": "mp-1223145",
"created_at": "2022-09-04T14:40:02.920887Z",
"structure_string": "La8 S8 Cl4 O2\n1.0\n4.663928 -8.176714 0.000000\n4.663928 8.176714 0.000000\n0.000000 0.000000 7.089735\nLa S Cl O\n8 8 4 2\ndirect\n0.674997 0.325003 0.786448 La\n0.325003 0.674997 0.286448 La\n0.804616 0.195384 0.234753 La\n0.391458 0.188741 0.258242 La\n0.811259 0.608542 0.258242 La\n0.195384 0.804616 0.734753 La\n0.608542 0.811259 0.758242 La\n0.188741 0.391458 0.758242 La\n0.535956 0.464044 0.528808 S\n0.941903 0.467267 0.525724 S\n0.532733 0.058097 0.525724 S\n0.464044 0.535956 0.028808 S\n0.058097 0.532733 0.025724 S\n0.467267 0.941903 0.025724 S\n0.864474 0.135526 0.859902 S\n0.135526 0.864474 0.359902 S\n0.266249 0.132561 0.859085 Cl\n0.867439 0.733751 0.859085 Cl\n0.733751 0.867439 0.359085 Cl\n0.132561 0.266249 0.359085 Cl\n0.667455 0.332545 0.134408 O\n0.332545 0.667455 0.634408 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"La",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-La-O-S",
"density": 4.733942616382446,
"density_atomic": 0.0406847861773441,
"volume": 540.7426723125071,
"volume_molar": 14.80194767092942,
"formula_full": "La8 S8 Cl4 O2",
"formula_reduced": "La4S4Cl2O",
"formula_anonymous": "AB2C4D4",
"energy": -152.1314079,
"energy_per_atom": -6.915063995454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.2774079,
"band_gap": 2.7466,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.592000Z",
"spacegroup": 36
},
{
"id": "mp-1094573",
"created_at": "2022-09-04T14:40:02.936327Z",
"structure_string": "Li3 Mg3\n1.0\n1.558185 -8.008867 0.000000\n1.558185 8.008867 0.000000\n0.000000 0.000000 5.065057\nLi Mg\n3 3\ndirect\n0.000145 0.999855 0.000000 Li\n0.666024 0.333976 0.000000 Li\n0.444790 0.555210 0.500000 Li\n0.333720 0.666280 0.000000 Mg\n0.109886 0.890114 0.500000 Mg\n0.778768 0.221232 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.2312899849517522,
"density_atomic": 0.047462085440185625,
"volume": 126.41669543917398,
"volume_molar": 12.688318905812595,
"formula_full": "Li3 Mg3",
"formula_reduced": "LiMg",
"formula_anonymous": "AB",
"energy": -10.76493446,
"energy_per_atom": -1.7941557433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.76493446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.069000Z",
"spacegroup": 38
},
{
"id": "mp-1195388",
"created_at": "2022-09-04T14:40:02.955508Z",
"structure_string": "Cs4 Ti2 Cu6 F24\n1.0\n7.084704 0.000000 0.000000\n0.000000 8.029578 0.000000\n0.000000 6.386166 10.552096\nCs Ti Cu F\n4 2 6 24\ndirect\n0.497839 0.337506 0.386629 Cs\n0.002161 0.337506 0.886629 Cs\n0.502161 0.662494 0.613371 Cs\n0.997839 0.662494 0.113371 Cs\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.728808 0.988846 0.258023 Cu\n0.771192 0.988846 0.758023 Cu\n0.271192 0.011154 0.741977 Cu\n0.228808 0.011154 0.241977 Cu\n0.674420 0.908744 0.138410 F\n0.825580 0.908744 0.638410 F\n0.325580 0.091256 0.861590 F\n0.174420 0.091256 0.361590 F\n0.216902 0.971557 0.603477 F\n0.283098 0.971557 0.103477 F\n0.783098 0.028443 0.396523 F\n0.716902 0.028443 0.896523 F\n0.472085 0.937824 0.320433 F\n0.027915 0.937824 0.820433 F\n0.527915 0.062176 0.679567 F\n0.972085 0.062176 0.179567 F\n0.850397 0.336133 0.644373 F\n0.649603 0.336133 0.144373 F\n0.149603 0.663867 0.355627 F\n0.350397 0.663867 0.855627 F\n0.279387 0.357991 0.085198 F\n0.220613 0.357991 0.585198 F\n0.720613 0.642009 0.914802 F\n0.779387 0.642009 0.414802 F\n0.544437 0.336353 0.933521 F\n0.955563 0.336353 0.433521 F\n0.455563 0.663647 0.066479 F\n0.044437 0.663647 0.566479 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Ti",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F-Ti",
"density": 4.051473757920147,
"density_atomic": 0.05997211095517452,
"volume": 600.2790201416755,
"volume_molar": 10.041568762689014,
"formula_full": "Cs4 Ti2 Cu6 F24",
"formula_reduced": "Cs2TiCu3F12",
"formula_anonymous": "AB2C3D12",
"energy": -186.98685049,
"energy_per_atom": -5.194079180277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.89885049,
"band_gap": 0.3339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0032789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.687000Z",
"spacegroup": 14
},
{
"id": "mp-756172",
"created_at": "2022-09-04T14:40:02.996002Z",
"structure_string": "Mn6 Nb2 O16\n1.0\n2.958669 -5.124565 0.000000\n2.958669 5.124565 0.000000\n0.000000 0.000000 9.325998\nMn Nb O\n6 2 16\ndirect\n0.167894 0.832106 0.214239 Mn\n0.167894 0.335788 0.214239 Mn\n0.664212 0.832106 0.214239 Mn\n0.335788 0.167894 0.714239 Mn\n0.832106 0.664212 0.714239 Mn\n0.832106 0.167894 0.714239 Mn\n0.333333 0.666667 0.497838 Nb\n0.666667 0.333333 0.997838 Nb\n0.166974 0.833026 0.596945 O\n0.041111 0.520555 0.335903 O\n0.333333 0.666667 0.112756 O\n0.000000 0.000000 0.309060 O\n0.000000 0.000000 0.809060 O\n0.166974 0.333948 0.596945 O\n0.479445 0.958889 0.335903 O\n0.479445 0.520555 0.335903 O\n0.333948 0.166974 0.096945 O\n0.666052 0.833026 0.596945 O\n0.520555 0.479445 0.835903 O\n0.520555 0.041111 0.835903 O\n0.666667 0.333333 0.612756 O\n0.833026 0.666052 0.096945 O\n0.958889 0.479445 0.835903 O\n0.833026 0.166974 0.096945 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 4.529682119345983,
"density_atomic": 0.08486576699686747,
"volume": 282.7995415499618,
"volume_molar": 7.096077691988911,
"formula_full": "Mn6 Nb2 O16",
"formula_reduced": "Mn3NbO8",
"formula_anonymous": "AB3C8",
"energy": -205.2073895,
"energy_per_atom": -8.550307895833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2073895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.722000Z",
"spacegroup": 186
},
{
"id": "mp-7322",
"created_at": "2022-09-04T14:40:03.043381Z",
"structure_string": "Cs2 U4 O12\n1.0\n0.000000 5.623813 5.623813\n5.623813 0.000000 5.623813\n5.623813 5.623813 0.000000\nCs U O\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.625000 0.625000 0.125000 U\n0.625000 0.125000 0.625000 U\n0.125000 0.625000 0.625000 U\n0.625000 0.625000 0.625000 U\n0.559613 0.940387 0.940387 O\n0.309613 0.690387 0.690387 O\n0.940387 0.559613 0.940387 O\n0.940387 0.940387 0.559613 O\n0.559613 0.559613 0.940387 O\n0.559613 0.940387 0.559613 O\n0.940387 0.559613 0.559613 O\n0.309613 0.690387 0.309613 O\n0.690387 0.309613 0.690387 O\n0.690387 0.690387 0.309613 O\n0.309613 0.309613 0.690387 O\n0.690387 0.309613 0.309613 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"U",
"O"
],
"chemical_system": "Cs-O-U",
"density": 6.581437430517218,
"density_atomic": 0.05059992760284274,
"volume": 355.7317342681089,
"volume_molar": 11.90148098089704,
"formula_full": "Cs2 U4 O12",
"formula_reduced": "CsU2O6",
"formula_anonymous": "AB2C6",
"energy": -169.48739215,
"energy_per_atom": -9.415966230555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.24339215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9615515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.820000Z",
"spacegroup": 227
},
{
"id": "mp-1195165",
"created_at": "2022-09-04T14:40:02.805770Z",
"structure_string": "Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.045233\n7.434692 0.000000 0.000000\n0.000000 9.272216 0.000000\nCd Cu As H O\n4 4 4 4 20\ndirect\n0.250000 0.620904 0.316133 Cd\n0.250000 0.120904 0.183867 Cd\n0.750000 0.379096 0.683867 Cd\n0.750000 0.879096 0.816133 Cd\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.250000 0.630261 0.659072 As\n0.250000 0.130261 0.840928 As\n0.750000 0.369739 0.340928 As\n0.750000 0.869739 0.159072 As\n0.250000 0.759183 0.030214 H\n0.250000 0.259183 0.469786 H\n0.750000 0.240817 0.969786 H\n0.750000 0.740817 0.530214 H\n0.511797 0.374410 0.238698 O\n0.988203 0.874410 0.261302 O\n0.011797 0.625590 0.761302 O\n0.488203 0.125590 0.738698 O\n0.488203 0.625590 0.761302 O\n0.011797 0.125590 0.738698 O\n0.988203 0.374410 0.238698 O\n0.511797 0.874410 0.261302 O\n0.250000 0.464233 0.530348 O\n0.250000 0.964233 0.969652 O\n0.750000 0.535767 0.469652 O\n0.750000 0.035767 0.030348 O\n0.250000 0.825806 0.547207 O\n0.250000 0.325806 0.952793 O\n0.750000 0.174194 0.452793 O\n0.750000 0.674194 0.047207 O\n0.250000 0.633253 0.068654 O\n0.250000 0.133253 0.431346 O\n0.750000 0.366747 0.931346 O\n0.750000 0.866747 0.568654 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cd",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cd-Cu-H-O",
"density": 5.289751087084031,
"density_atomic": 0.08638591440392769,
"volume": 416.7346059644556,
"volume_molar": 6.971206824114132,
"formula_full": "Cd4 Cu4 As4 H4 O20",
"formula_reduced": "CdCuAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -202.00341779,
"energy_per_atom": -5.611206049722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.26341779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6502688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.322000Z",
"spacegroup": 62
},
{
"id": "mp-20684",
"created_at": "2022-09-04T14:40:02.825723Z",
"structure_string": "Pr3 Al1 N1\n1.0\n5.587362 0.000000 0.000000\n0.000000 5.587362 0.000000\n0.000000 0.000000 5.587362\nPr Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Al",
"N"
],
"chemical_system": "Al-N-Pr",
"density": 4.414446347963168,
"density_atomic": 0.02866484349272519,
"volume": 174.4296982214099,
"volume_molar": 21.008803908273038,
"formula_full": "Pr3 Al1 N1",
"formula_reduced": "Pr3AlN",
"formula_anonymous": "ABC3",
"energy": -21.04617698,
"energy_per_atom": -4.2092353959999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.68517698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.672000Z",
"spacegroup": 221
},
{
"id": "mp-1205651",
"created_at": "2022-09-04T14:40:03.247844Z",
"structure_string": "Sr2 Nd1 U1 O6\n1.0\n-4.442176 -4.442176 0.000000\n-4.442176 0.000000 -4.442176\n0.000000 -4.442176 -4.442176\nSr Nd U O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 U\n0.740491 0.740491 0.259509 O\n0.259509 0.259509 0.740491 O\n0.740491 0.259509 0.740491 O\n0.259509 0.740491 0.259509 O\n0.259509 0.740491 0.740491 O\n0.740491 0.259509 0.259509 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"U",
"O"
],
"chemical_system": "Nd-O-Sr-U",
"density": 6.189880539087248,
"density_atomic": 0.05704042072130761,
"volume": 175.31427492196724,
"volume_molar": 10.557672408174247,
"formula_full": "Sr2 Nd1 U1 O6",
"formula_reduced": "Sr2NdUO6",
"formula_anonymous": "ABC2D6",
"energy": -83.68351659,
"energy_per_atom": -8.368351659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.56151659,
"band_gap": 0.5156999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.523000Z",
"spacegroup": 225
}
]
}