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=10254",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=10252",
"results": [
{
"id": "mp-1026568",
"created_at": "2022-09-04T14:41:51.799798Z",
"structure_string": "Cs1 Mg14 Sb1\n1.0\n6.513440 -0.000000 0.000000\n-3.256720 5.640804 -0.000000\n-0.000000 0.000000 11.123327\nCs Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.171104 0.835551 0.125000 Mg\n0.160752 0.830375 0.625000 Mg\n0.664449 0.328896 0.125000 Mg\n0.669625 0.339248 0.625000 Mg\n0.664449 0.835551 0.125000 Mg\n0.669625 0.830375 0.625000 Mg\n0.337406 0.162594 0.389318 Mg\n0.337406 0.162594 0.860682 Mg\n0.337406 0.674812 0.389318 Mg\n0.337406 0.674812 0.860682 Mg\n0.825188 0.162594 0.389318 Mg\n0.825188 0.162594 0.860682 Mg\n0.833333 0.666667 0.369390 Mg\n0.833333 0.666667 0.880610 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Sb"
],
"chemical_system": "Cs-Mg-Sb",
"density": 2.417312597691012,
"density_atomic": 0.039150187961417074,
"volume": 408.68258450682714,
"volume_molar": 15.382150312879428,
"formula_full": "Cs1 Mg14 Sb1",
"formula_reduced": "CsMg14Sb",
"formula_anonymous": "ABC14",
"energy": -25.22320467,
"energy_per_atom": -1.576450291875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.03120467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.457000Z",
"spacegroup": 187
},
{
"id": "mp-1197552",
"created_at": "2022-09-04T14:44:52.781074Z",
"structure_string": "U8 Pb4 Se20\n1.0\n7.822693 0.000000 0.000000\n0.000000 8.108500 0.000000\n0.000000 0.000000 12.886077\nU Pb Se\n8 4 20\ndirect\n0.520021 0.501733 0.320832 U\n0.979979 0.998267 0.820832 U\n0.479979 0.001733 0.679168 U\n0.020021 0.498267 0.179168 U\n0.479979 0.498267 0.679168 U\n0.020021 0.001733 0.179168 U\n0.520021 0.998267 0.320832 U\n0.979979 0.501733 0.820832 U\n0.066601 0.750000 0.490889 Pb\n0.433399 0.750000 0.990889 Pb\n0.933399 0.250000 0.509111 Pb\n0.566601 0.250000 0.009111 Pb\n0.828166 0.960960 0.620061 Se\n0.671834 0.539040 0.120061 Se\n0.171834 0.460960 0.379939 Se\n0.328166 0.039040 0.879939 Se\n0.171834 0.039040 0.379939 Se\n0.328166 0.460960 0.879939 Se\n0.828166 0.539040 0.620061 Se\n0.671834 0.960960 0.120061 Se\n0.825590 0.750000 0.311482 Se\n0.674410 0.750000 0.811482 Se\n0.174410 0.250000 0.688518 Se\n0.325590 0.250000 0.188518 Se\n0.482086 0.750000 0.498733 Se\n0.017914 0.750000 0.998733 Se\n0.517914 0.250000 0.501267 Se\n0.982086 0.250000 0.001267 Se\n0.197080 0.750000 0.713309 Se\n0.302920 0.750000 0.213309 Se\n0.802920 0.250000 0.286691 Se\n0.697080 0.250000 0.786691 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-U",
"density": 8.760595193055755,
"density_atomic": 0.03915006147792184,
"volume": 817.3678097043596,
"volume_molar": 15.382200008539211,
"formula_full": "U8 Pb4 Se20",
"formula_reduced": "U2PbSe5",
"formula_anonymous": "AB2C5",
"energy": -212.32877861,
"energy_per_atom": -6.6352743315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.88877861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.913000Z",
"spacegroup": 62
},
{
"id": "mp-1072259",
"created_at": "2022-09-04T14:40:24.204194Z",
"structure_string": "Lu2 Sn4\n1.0\n2.191499 -8.063773 0.000000\n2.191499 8.063773 0.000000\n0.000000 0.000000 4.336309\nLu Sn\n2 4\ndirect\n0.901325 0.098675 0.750000 Lu\n0.098675 0.901325 0.250000 Lu\n0.565093 0.434907 0.750000 Sn\n0.434907 0.565093 0.250000 Sn\n0.250491 0.749509 0.750000 Sn\n0.749509 0.250491 0.250000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Lu",
"Sn"
],
"chemical_system": "Lu-Sn",
"density": 8.936228626180029,
"density_atomic": 0.039149071141181664,
"volume": 153.26034118057234,
"volume_molar": 15.38258912525052,
"formula_full": "Lu2 Sn4",
"formula_reduced": "LuSn2",
"formula_anonymous": "AB2",
"energy": -28.08568969,
"energy_per_atom": -4.680948281666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.08568969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.752000Z",
"spacegroup": 63
},
{
"id": "mp-559350",
"created_at": "2022-09-04T14:47:03.573984Z",
"structure_string": "Zr4 S16 N16 Cl24\n1.0\n7.219363 0.000000 0.000000\n-0.440312 11.671195 0.000000\n-2.834065 -4.292738 18.189420\nZr S N Cl\n4 16 16 24\ndirect\n0.530295 0.565551 0.411128 Zr\n0.469705 0.434449 0.588872 Zr\n0.972512 0.942230 0.091980 Zr\n0.027488 0.057770 0.908021 Zr\n0.837607 0.339098 0.102953 S\n0.083146 0.791115 0.660728 S\n0.367708 0.056130 0.604219 S\n0.011696 0.044996 0.665370 S\n0.162393 0.660902 0.897047 S\n0.632292 0.943870 0.395781 S\n0.480617 0.389193 0.161813 S\n0.011165 0.421310 0.811092 S\n0.988835 0.578690 0.188908 S\n0.519383 0.610807 0.838187 S\n0.585684 0.643409 0.165191 S\n0.988304 0.955004 0.334630 S\n0.414316 0.356591 0.834809 S\n0.495915 0.873376 0.685044 S\n0.916854 0.208885 0.339272 S\n0.504085 0.126624 0.314956 S\n0.985193 0.910756 0.660236 N\n0.192243 0.099175 0.642822 N\n0.014807 0.089244 0.339764 N\n0.472022 0.521689 0.160637 N\n0.016034 0.557819 0.846703 N\n0.983966 0.442181 0.153297 N\n0.343155 0.678443 0.859825 N\n0.656845 0.321557 0.140175 N\n0.495958 0.013046 0.347884 N\n0.807168 0.644455 0.181214 N\n0.504042 0.986954 0.652116 N\n0.304976 0.802432 0.676435 N\n0.192832 0.355545 0.818786 N\n0.527978 0.478311 0.839363 N\n0.807757 0.900825 0.357178 N\n0.695024 0.197568 0.323565 N\n0.833322 0.754349 0.011778 Cl\n0.693095 0.427570 0.491230 Cl\n0.808027 0.154493 0.834714 Cl\n0.650520 0.305489 0.652714 Cl\n0.306905 0.572430 0.508770 Cl\n0.718777 0.953957 0.164169 Cl\n0.325828 0.394833 0.334796 Cl\n0.760013 0.085863 0.489463 Cl\n0.890092 0.862044 0.837384 Cl\n0.226910 0.476019 0.665240 Cl\n0.283990 0.265222 0.504796 Cl\n0.276534 0.580466 0.986849 Cl\n0.281223 0.046043 0.835831 Cl\n0.109908 0.137956 0.162616 Cl\n0.784138 0.048887 0.997914 Cl\n0.166678 0.245651 0.988222 Cl\n0.215862 0.951113 0.002086 Cl\n0.239987 0.914137 0.510537 Cl\n0.191973 0.845507 0.165286 Cl\n0.716010 0.734778 0.495204 Cl\n0.674172 0.605167 0.665204 Cl\n0.723466 0.419534 0.013151 Cl\n0.349480 0.694511 0.347286 Cl\n0.773090 0.523981 0.334760 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zr",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Zr",
"density": 2.115920895919994,
"density_atomic": 0.03914877658792048,
"volume": 1532.6149430302569,
"volume_molar": 15.382704863012645,
"formula_full": "Zr4 S16 N16 Cl24",
"formula_reduced": "ZrS4(N2Cl3)2",
"formula_anonymous": "AB4C4D6",
"energy": -320.96335628,
"energy_per_atom": -5.349389271333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.45135628,
"band_gap": 1.5324,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.066000Z",
"spacegroup": 2
},
{
"id": "mp-1212374",
"created_at": "2022-09-04T14:40:51.980322Z",
"structure_string": "K3 Ru1 F12\n1.0\n-0.126300 -0.218758 -6.832642\n-4.487982 -7.773412 -0.566582\n-3.540704 7.226501 0.283291\nK Ru F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ru\n0.950210 0.484818 0.804251 F\n0.049790 0.515182 0.195749 F\n0.833948 0.963340 0.174567 F\n0.049790 0.319433 0.804251 F\n0.166052 0.036660 0.825433 F\n0.950210 0.680566 0.195749 F\n0.178071 0.778141 0.824576 F\n0.166052 0.211228 0.174567 F\n0.821929 0.221859 0.175424 F\n0.833948 0.788772 0.825433 F\n0.821929 0.046435 0.824576 F\n0.178071 0.953565 0.175424 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Ru",
"F"
],
"chemical_system": "F-K-Ru",
"density": 1.8134917500419405,
"density_atomic": 0.03914849552734218,
"volume": 408.70025232068605,
"volume_molar": 15.382815300766799,
"formula_full": "K3 Ru1 F12",
"formula_reduced": "K3RuF12",
"formula_anonymous": "AB3C12",
"energy": -66.03610623,
"energy_per_atom": -4.127256639375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.49210623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.575000Z",
"spacegroup": 12
},
{
"id": "mp-1218115",
"created_at": "2022-09-04T14:41:34.975268Z",
"structure_string": "Ta2 Re2 Sn1 Se8\n1.0\n1.720198 -2.979471 0.000000\n1.720198 2.979471 0.000000\n0.000000 0.000000 32.395509\nTa Re Sn Se\n2 2 1 8\ndirect\n0.333333 0.666667 0.385878 Ta\n0.333333 0.666667 0.874981 Ta\n0.333333 0.666667 0.112497 Re\n0.333333 0.666667 0.625186 Re\n0.333333 0.666667 0.252579 Sn\n0.666667 0.333333 0.333379 Se\n0.666667 0.333333 0.822931 Se\n0.000000 0.000000 0.163149 Se\n0.000000 0.000000 0.673181 Se\n0.000000 0.000000 0.064378 Se\n0.000000 0.000000 0.577099 Se\n0.666667 0.333333 0.437778 Se\n0.666667 0.333333 0.926984 Se\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ta",
"Re",
"Sn",
"Se"
],
"chemical_system": "Re-Se-Sn-Ta",
"density": 7.424296898834568,
"density_atomic": 0.03914812330780154,
"volume": 332.072112315262,
"volume_molar": 15.382961560254133,
"formula_full": "Ta2 Re2 Sn1 Se8",
"formula_reduced": "Ta2Re2SnSe8",
"formula_anonymous": "AB2C2D8",
"energy": -89.36191726999999,
"energy_per_atom": -6.873993636153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.58591727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7717338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.748000Z",
"spacegroup": 156
},
{
"id": "mp-27343",
"created_at": "2022-09-04T14:46:17.193850Z",
"structure_string": "Re4 Cl8 O9\n1.0\n6.433010 0.000000 0.000000\n0.715561 6.541932 0.000000\n0.341012 2.607221 12.746458\nRe Cl O\n4 8 9\ndirect\n0.649334 0.895189 0.393678 Re\n0.350666 0.104811 0.606322 Re\n0.363803 0.323077 0.152599 Re\n0.636197 0.676923 0.847401 Re\n0.231284 0.111695 0.064491 Cl\n0.159488 0.821469 0.633445 Cl\n0.840512 0.178531 0.366555 Cl\n0.639847 0.259543 0.640161 Cl\n0.754046 0.863095 0.225418 Cl\n0.245954 0.136905 0.774582 Cl\n0.768716 0.888305 0.935509 Cl\n0.360153 0.740457 0.359839 Cl\n0.500000 0.000000 0.500000 O\n0.198580 0.549425 0.143528 O\n0.801420 0.450575 0.856472 O\n0.604612 0.384645 0.102405 O\n0.608436 0.797089 0.715858 O\n0.808696 0.698443 0.463878 O\n0.191304 0.301557 0.536122 O\n0.395388 0.615355 0.897595 O\n0.391564 0.202911 0.284142 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Re",
"Cl",
"O"
],
"chemical_system": "Cl-O-Re",
"density": 3.629379632207008,
"density_atomic": 0.03914799492853638,
"volume": 536.4259405452294,
"volume_molar": 15.383012006089347,
"formula_full": "Re4 Cl8 O9",
"formula_reduced": "Re4Cl8O9",
"formula_anonymous": "A4B8C9",
"energy": -144.19209186,
"energy_per_atom": -6.866290088571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.09709186,
"band_gap": 1.0233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.551000Z",
"spacegroup": 2
},
{
"id": "mp-556541",
"created_at": "2022-09-04T14:39:16.510066Z",
"structure_string": "In2 Sb4 S8 Cl2\n1.0\n1.946085 10.117988 0.000000\n-1.946085 10.117988 0.000000\n0.000000 5.672440 10.378702\nIn Sb S Cl\n2 4 8 2\ndirect\n0.163528 0.163528 0.561397 In\n0.836472 0.836472 0.438603 In\n0.450902 0.450902 0.779322 Sb\n0.796852 0.796852 0.093833 Sb\n0.549098 0.549098 0.220678 Sb\n0.203148 0.203148 0.906167 Sb\n0.712646 0.712646 0.651199 S\n0.817931 0.817931 0.867334 S\n0.036102 0.036102 0.779340 S\n0.400816 0.400816 0.018609 S\n0.963898 0.963898 0.220660 S\n0.287354 0.287354 0.348801 S\n0.182069 0.182069 0.132666 S\n0.599184 0.599184 0.981391 S\n0.395407 0.395407 0.525128 Cl\n0.604593 0.604593 0.474872 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"In",
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-In-S-Sb",
"density": 4.241925353843078,
"density_atomic": 0.039146323379261855,
"volume": 408.72293024780345,
"volume_molar": 15.383668861199586,
"formula_full": "In2 Sb4 S8 Cl2",
"formula_reduced": "InSb2S4Cl",
"formula_anonymous": "ABC2D4",
"energy": -71.41001958999999,
"energy_per_atom": -4.463126224374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.15801959,
"band_gap": 1.5524999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.912000Z",
"spacegroup": 12
},
{
"id": "mp-1217437",
"created_at": "2022-09-04T14:41:29.719943Z",
"structure_string": "Te4 Pt4 Pb4\n1.0\n6.742692 0.000000 0.000000\n0.000000 6.742692 0.000000\n0.000000 0.000000 6.742692\nTe Pt Pb\n4 4 4\ndirect\n0.869530 0.130470 0.630470 Te\n0.130470 0.630470 0.869530 Te\n0.630470 0.869530 0.130470 Te\n0.369530 0.369530 0.369530 Te\n0.491386 0.508614 0.008614 Pt\n0.508614 0.008614 0.491386 Pt\n0.008614 0.491386 0.508614 Pt\n0.991386 0.991386 0.991386 Pt\n0.129938 0.870062 0.370062 Pb\n0.870062 0.370062 0.129938 Pb\n0.370062 0.129938 0.870062 Pb\n0.629938 0.629938 0.629938 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Te",
"Pt",
"Pb"
],
"chemical_system": "Pb-Pt-Te",
"density": 11.48126996867173,
"density_atomic": 0.039145449124032373,
"volume": 306.5490438486986,
"volume_molar": 15.384012432502294,
"formula_full": "Te4 Pt4 Pb4",
"formula_reduced": "TePtPb",
"formula_anonymous": "ABC",
"energy": -57.54371518000001,
"energy_per_atom": -4.795309598333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.85571518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.795000Z",
"spacegroup": 198
},
{
"id": "mp-1232364",
"created_at": "2022-09-04T14:46:41.600615Z",
"structure_string": "La8 Mg4 S16\n1.0\n8.382696 0.000000 0.000000\n0.000000 7.165182 0.000000\n0.000000 0.000000 11.908744\nLa Mg S\n8 4 16\ndirect\n0.022977 0.750000 0.314747 La\n0.977023 0.250000 0.685253 La\n0.477023 0.250000 0.814747 La\n0.522977 0.750000 0.185253 La\n0.094948 0.250000 0.041234 La\n0.905052 0.750000 0.958766 La\n0.405052 0.750000 0.541234 La\n0.594948 0.250000 0.458766 La\n0.196191 0.250000 0.418270 Mg\n0.803809 0.750000 0.581730 Mg\n0.303809 0.750000 0.918270 Mg\n0.696191 0.250000 0.081730 Mg\n0.149418 0.491564 0.847558 S\n0.850582 0.508436 0.152442 S\n0.350582 0.508436 0.347558 S\n0.649418 0.491564 0.652442 S\n0.649418 0.008436 0.652442 S\n0.350582 0.991564 0.347558 S\n0.850582 0.991564 0.152442 S\n0.149418 0.008436 0.847558 S\n0.919867 0.250000 0.442473 S\n0.080133 0.750000 0.557527 S\n0.580133 0.750000 0.942473 S\n0.419867 0.250000 0.057527 S\n0.196303 0.750000 0.106900 S\n0.803697 0.250000 0.893100 S\n0.303697 0.250000 0.606900 S\n0.696303 0.750000 0.393100 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 3.9965032525523507,
"density_atomic": 0.03914543550015763,
"volume": 715.2813512545351,
"volume_molar": 15.384017786635049,
"formula_full": "La8 Mg4 S16",
"formula_reduced": "La2MgS4",
"formula_anonymous": "AB2C4",
"energy": -170.58061777,
"energy_per_atom": -6.092164920357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.53261777,
"band_gap": 1.9643999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.921000Z",
"spacegroup": 62
},
{
"id": "mp-675013",
"created_at": "2022-09-04T14:41:50.412958Z",
"structure_string": "Na2 Ce16 Se24\n1.0\n-4.466627 4.466627 13.445043\n4.466627 -4.466627 13.445043\n4.466627 4.466627 -13.445043\nNa Ce Se\n2 16 24\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.911314 0.788443 0.618921 Ce\n0.583342 0.083342 0.500000 Ce\n0.375000 0.746000 0.871000 Ce\n0.838686 0.957607 0.377129 Ce\n0.166658 0.166658 0.000000 Ce\n0.580478 0.461557 0.622871 Ce\n0.875000 0.504000 0.129000 Ce\n0.042393 0.419522 0.881079 Ce\n0.833342 0.833342 0.000000 Ce\n0.496000 0.625000 0.371000 Ce\n0.254000 0.125000 0.629000 Ce\n0.538443 0.161314 0.118921 Ce\n0.916658 0.416658 0.500000 Ce\n0.707607 0.088686 0.877129 Ce\n0.169522 0.292393 0.381079 Ce\n0.211557 0.830478 0.122871 Ce\n0.892432 0.142180 0.900720 Se\n0.527767 0.422847 0.745153 Se\n0.241460 0.991711 0.099280 Se\n0.508540 0.107820 0.250251 Se\n0.857568 0.258289 0.749749 Se\n0.222233 0.467386 0.395080 Se\n0.677694 0.782614 0.254847 Se\n0.560889 0.811351 0.904662 Se\n0.072306 0.827153 0.604920 Se\n0.188649 0.093311 0.749538 Se\n0.906689 0.656228 0.095338 Se\n0.172847 0.777767 0.245153 Se\n0.532614 0.927694 0.754847 Se\n0.892180 0.142432 0.400720 Se\n0.343772 0.439111 0.250462 Se\n0.217386 0.472233 0.895080 Se\n0.741711 0.491460 0.599280 Se\n0.857820 0.758540 0.750251 Se\n0.577153 0.322306 0.104920 Se\n0.843311 0.438649 0.249538 Se\n0.189111 0.593772 0.750462 Se\n0.561351 0.810889 0.404662 Se\n0.008289 0.107568 0.249749 Se\n0.406228 0.156689 0.595338 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Na",
"Ce",
"Se"
],
"chemical_system": "Ce-Na-Se",
"density": 6.473549590994421,
"density_atomic": 0.03914422777660467,
"volume": 1072.9551299285597,
"volume_molar": 15.38449243236637,
"formula_full": "Na2 Ce16 Se24",
"formula_reduced": "Na(Ce2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -268.37954649,
"energy_per_atom": -6.389989202142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.05154649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.360000Z",
"spacegroup": 122
},
{
"id": "mp-1245602",
"created_at": "2022-09-04T14:45:25.640761Z",
"structure_string": "Ba20 Fe8 N16\n1.0\n9.288531 0.000000 0.000000\n0.000000 9.288531 0.000000\n0.000000 0.000000 13.028455\nBa Fe N\n20 8 16\ndirect\n0.750000 0.750000 0.336718 Ba\n0.750000 0.750000 0.836718 Ba\n0.250000 0.250000 0.663282 Ba\n0.250000 0.250000 0.163282 Ba\n0.136588 0.568520 0.396300 Ba\n0.363412 0.568520 0.896300 Ba\n0.136588 0.931480 0.896300 Ba\n0.363412 0.931480 0.396300 Ba\n0.568520 0.136588 0.896300 Ba\n0.931480 0.136588 0.396300 Ba\n0.568520 0.363412 0.396300 Ba\n0.931480 0.363412 0.896300 Ba\n0.863412 0.431480 0.603700 Ba\n0.636588 0.431480 0.103701 Ba\n0.863412 0.068520 0.103701 Ba\n0.636588 0.068520 0.603700 Ba\n0.431480 0.863412 0.103701 Ba\n0.068520 0.863412 0.603700 Ba\n0.431480 0.636588 0.603700 Ba\n0.068520 0.636588 0.103701 Ba\n0.092750 0.907250 0.250000 Fe\n0.407250 0.907250 0.750000 Fe\n0.092750 0.592750 0.750000 Fe\n0.407250 0.592750 0.250000 Fe\n0.907250 0.092750 0.750000 Fe\n0.592750 0.092750 0.250000 Fe\n0.907250 0.407250 0.250000 Fe\n0.592750 0.407250 0.750000 Fe\n0.645116 0.054708 0.374605 N\n0.854884 0.054708 0.874605 N\n0.645116 0.445292 0.874605 N\n0.854884 0.445292 0.374605 N\n0.054708 0.645116 0.874605 N\n0.445292 0.645116 0.374605 N\n0.054708 0.854884 0.374605 N\n0.445292 0.854884 0.874605 N\n0.354884 0.945292 0.625395 N\n0.145116 0.945292 0.125395 N\n0.354884 0.554708 0.125395 N\n0.145116 0.554708 0.625395 N\n0.945292 0.354884 0.125395 N\n0.554708 0.354884 0.625395 N\n0.945292 0.145116 0.625395 N\n0.554708 0.145116 0.125395 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"N"
],
"chemical_system": "Ba-Fe-N",
"density": 5.048459081027222,
"density_atomic": 0.03914404386964234,
"volume": 1124.0535123690588,
"volume_molar": 15.384564711951985,
"formula_full": "Ba20 Fe8 N16",
"formula_reduced": "Ba5(FeN2)2",
"formula_anonymous": "A2B4C5",
"energy": -260.33594972,
"energy_per_atom": -5.91672613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.55994972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9891339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.029000Z",
"spacegroup": 130
}
]
}