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=is_gap_direct&page=10146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10144",
"results": [
{
"id": "mp-1364008",
"created_at": "2022-09-04T14:40:53.035248Z",
"structure_string": "Mg12 Ni8 Ge12 O48\n1.0\n-5.981232 5.981232 5.981232\n5.981232 -5.981232 5.981232\n5.981232 5.981232 -5.981232\nMg Ni Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.417793 0.819856 0.789303 O\n0.871510 0.402064 0.082207 O\n0.097936 0.969446 0.680144 O\n0.530554 0.628490 0.710697 O\n0.680144 0.082207 0.710697 O\n0.628490 0.710697 0.530554 O\n0.628490 0.417793 0.097936 O\n0.710697 0.530554 0.628490 O\n0.819856 0.530554 0.402064 O\n0.969446 0.789303 0.871510 O\n0.789303 0.871510 0.969446 O\n0.710697 0.680144 0.082207 O\n0.417793 0.097936 0.628490 O\n0.402064 0.819856 0.530554 O\n0.082207 0.710697 0.680144 O\n0.097936 0.628490 0.417793 O\n0.530554 0.402064 0.819856 O\n0.082207 0.871510 0.402064 O\n0.969446 0.680144 0.097936 O\n0.180144 0.469446 0.597936 O\n0.680144 0.097936 0.969446 O\n0.789303 0.417793 0.819856 O\n0.402064 0.082207 0.871510 O\n0.871510 0.969446 0.789303 O\n0.582207 0.180144 0.210697 O\n0.128490 0.597936 0.917793 O\n0.902064 0.030554 0.319856 O\n0.469446 0.371510 0.289303 O\n0.319856 0.917793 0.289303 O\n0.371510 0.289303 0.469446 O\n0.371510 0.582207 0.902064 O\n0.289303 0.469446 0.371510 O\n0.128490 0.030554 0.210697 O\n0.597936 0.917793 0.128490 O\n0.210697 0.582207 0.180144 O\n0.180144 0.210697 0.582207 O\n0.319856 0.902064 0.030554 O\n0.030554 0.319856 0.902064 O\n0.917793 0.128490 0.597936 O\n0.469446 0.597936 0.180144 O\n0.902064 0.371510 0.582207 O\n0.917793 0.289303 0.319856 O\n0.597936 0.180144 0.469446 O\n0.582207 0.902064 0.371510 O\n0.289303 0.319856 0.917793 O\n0.210697 0.128490 0.030554 O\n0.030554 0.210697 0.128490 O\n0.819856 0.789303 0.417793 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-Ni-O",
"density": 4.657830799408413,
"density_atomic": 0.09346694572239432,
"volume": 855.9175586801304,
"volume_molar": 6.443070021659132,
"formula_full": "Mg12 Ni8 Ge12 O48",
"formula_reduced": "Mg3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -524.36000695,
"energy_per_atom": -6.554500086875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.05600695,
"band_gap": 0.1810999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9965218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.695000Z",
"spacegroup": 230
},
{
"id": "mp-1217290",
"created_at": "2022-09-04T14:40:53.045790Z",
"structure_string": "Th4 Al1 Ge1\n1.0\n-3.797508 3.797508 2.916531\n3.797508 -3.797508 2.916531\n3.797508 3.797508 -2.916531\nTh Al Ge\n4 1 1\ndirect\n0.409827 0.909827 0.819655 Th\n0.090173 0.590173 0.180345 Th\n0.590173 0.409827 0.500000 Th\n0.909827 0.090173 0.500000 Th\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Th",
"density": 10.144313162495912,
"density_atomic": 0.03566377138891293,
"volume": 168.2379559517159,
"volume_molar": 16.885877531931882,
"formula_full": "Th4 Al1 Ge1",
"formula_reduced": "Th4AlGe",
"formula_anonymous": "ABC4",
"energy": -40.41638659,
"energy_per_atom": -6.736064431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.41638659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.982000Z",
"spacegroup": 97
},
{
"id": "mp-1193913",
"created_at": "2022-09-04T14:40:53.046386Z",
"structure_string": "Li8 Si4 O14\n1.0\n7.788279 0.000000 0.000000\n0.000000 7.788279 0.000000\n0.000000 0.000000 5.403310\nLi Si O\n8 4 14\ndirect\n0.344360 0.567948 0.684083 Li\n0.155640 0.067948 0.315917 Li\n0.655640 0.432052 0.684083 Li\n0.844360 0.932052 0.315917 Li\n0.567948 0.655640 0.315917 Li\n0.932052 0.155640 0.684083 Li\n0.432052 0.344360 0.315917 Li\n0.067948 0.844360 0.684083 Li\n0.147339 0.647339 0.183900 Si\n0.352661 0.147339 0.816100 Si\n0.852661 0.352661 0.183900 Si\n0.647339 0.852661 0.816100 Si\n0.000000 0.500000 0.242853 O\n0.500000 0.000000 0.757147 O\n0.167351 0.667351 0.885397 O\n0.332649 0.167351 0.114603 O\n0.832649 0.332649 0.885397 O\n0.667351 0.832649 0.114603 O\n0.326391 0.581864 0.309525 O\n0.173609 0.081864 0.690475 O\n0.673609 0.418136 0.309525 O\n0.826391 0.918136 0.690475 O\n0.581864 0.673609 0.690475 O\n0.918136 0.173609 0.309525 O\n0.418136 0.326391 0.690475 O\n0.081864 0.826391 0.309525 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 1.9853584032176126,
"density_atomic": 0.07932872267945723,
"volume": 327.7501404511193,
"volume_molar": 7.591374922716963,
"formula_full": "Li8 Si4 O14",
"formula_reduced": "Li4Si2O7",
"formula_anonymous": "A2B4C7",
"energy": -171.76092106,
"energy_per_atom": -6.606189271538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.14292106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0021541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.442000Z",
"spacegroup": 113
},
{
"id": "mp-757441",
"created_at": "2022-09-04T14:40:53.048589Z",
"structure_string": "Li5 Mn2 Fe3 P6 O24\n1.0\n8.548338 0.000000 0.000000\n4.052400 7.613014 0.000000\n4.046095 2.479818 7.211503\nLi Mn Fe P O\n5 2 3 6 24\ndirect\n0.753877 0.142710 0.355657 Li\n0.197863 0.851244 0.662215 Li\n0.661993 0.195909 0.852194 Li\n0.851509 0.661358 0.196771 Li\n0.845158 0.839851 0.845011 Li\n0.007605 0.997039 0.991883 Mn\n0.488424 0.506612 0.500423 Mn\n0.148872 0.146742 0.141337 Fe\n0.351821 0.356902 0.353281 Fe\n0.650383 0.651302 0.656608 Fe\n0.054107 0.751555 0.452678 P\n0.451532 0.052899 0.755473 P\n0.753237 0.452027 0.054471 P\n0.255556 0.541530 0.956713 P\n0.547916 0.959152 0.256974 P\n0.949760 0.253732 0.539206 P\n0.112372 0.321452 0.478186 O\n0.333869 0.491171 0.106592 O\n0.049849 0.916478 0.263776 O\n0.521658 0.107215 0.325394 O\n0.033709 0.809731 0.603047 O\n0.245587 0.593769 0.421612 O\n0.255020 0.069092 0.908812 O\n0.439728 0.239131 0.586863 O\n0.188672 0.386045 0.995517 O\n0.597912 0.419788 0.250471 O\n0.098898 0.733276 0.945902 O\n0.380067 0.009158 0.199974 O\n0.603589 0.026432 0.817774 O\n0.903461 0.251709 0.074391 O\n0.407289 0.566846 0.758215 O\n0.814712 0.601742 0.030523 O\n0.564721 0.761444 0.410460 O\n0.737395 0.941588 0.097057 O\n0.753854 0.409025 0.570383 O\n0.967712 0.193314 0.387778 O\n0.492193 0.889042 0.697067 O\n0.946576 0.096896 0.730457 O\n0.692384 0.492993 0.892644 O\n0.889157 0.689102 0.499209 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.120513988485413,
"density_atomic": 0.08523066728088696,
"volume": 469.3146407991344,
"volume_molar": 7.065697069053066,
"formula_full": "Li5 Mn2 Fe3 P6 O24",
"formula_reduced": "Li5Mn2Fe3(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -303.53525457,
"energy_per_atom": -7.58838136425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.94325457,
"band_gap": 1.9183,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0314525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.930000Z",
"spacegroup": 1
},
{
"id": "mp-1217338",
"created_at": "2022-09-04T14:40:53.051094Z",
"structure_string": "Ti4 Cr8 Cu6 Se24\n1.0\n5.230109 5.230406 0.000000\n-5.230109 5.230406 0.000000\n0.000000 4.906181 15.682121\nTi Cr Cu Se\n4 8 6 24\ndirect\n0.165551 0.666029 0.666457 Ti\n0.834449 0.333971 0.333543 Ti\n0.333971 0.834449 0.833543 Ti\n0.666029 0.165551 0.166457 Ti\n0.500000 0.000000 0.000000 Cr\n0.666166 0.667372 0.666576 Cr\n0.333834 0.332628 0.333424 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.332628 0.333834 0.833424 Cr\n0.000000 0.000000 0.500000 Cr\n0.667372 0.666166 0.166576 Cr\n0.790692 0.541418 0.917613 Cu\n0.458582 0.209308 0.582387 Cu\n0.126204 0.873796 0.250000 Cu\n0.541418 0.790692 0.417613 Cu\n0.209308 0.458582 0.082387 Cu\n0.873796 0.126204 0.750000 Cu\n0.416895 0.904503 0.669630 Se\n0.083496 0.568324 0.338458 Se\n0.748497 0.233822 0.003308 Se\n0.416449 0.427571 0.671505 Se\n0.083028 0.093115 0.338300 Se\n0.746840 0.764121 0.005816 Se\n0.095497 0.583105 0.830370 Se\n0.766178 0.251503 0.496692 Se\n0.431676 0.916504 0.161542 Se\n0.572429 0.583551 0.828495 Se\n0.235879 0.253160 0.494184 Se\n0.906885 0.916972 0.161700 Se\n0.916504 0.431676 0.661542 Se\n0.583105 0.095497 0.330370 Se\n0.251503 0.766178 0.996692 Se\n0.916972 0.906885 0.661700 Se\n0.583551 0.572429 0.328495 Se\n0.253160 0.235879 0.994184 Se\n0.233822 0.748497 0.503308 Se\n0.904503 0.416895 0.169630 Se\n0.568324 0.083496 0.838458 Se\n0.764121 0.746840 0.505816 Se\n0.427571 0.416449 0.171505 Se\n0.093115 0.083028 0.838300 Se\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Ti",
"density": 5.581182053675248,
"density_atomic": 0.04895176471899397,
"volume": 857.987454407408,
"volume_molar": 12.302193382751176,
"formula_full": "Ti4 Cr8 Cu6 Se24",
"formula_reduced": "Ti2Cr4(CuSe4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -255.29377888,
"energy_per_atom": -6.078423306666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.96577888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.5061788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.418000Z",
"spacegroup": 15
},
{
"id": "mp-1223757",
"created_at": "2022-09-04T14:40:53.234351Z",
"structure_string": "In2 Bi1\n1.0\n2.786459 -4.826288 0.000000\n2.786459 4.826288 0.000000\n0.000000 0.000000 3.355875\nIn Bi\n2 1\ndirect\n0.000000 0.000000 0.500000 In\n0.333333 0.666667 0.000000 In\n0.666667 0.333333 0.500000 Bi\n",
"nsites": 3,
"nelements": 2,
"elements": [
"In",
"Bi"
],
"chemical_system": "Bi-In",
"density": 8.069233832069864,
"density_atomic": 0.03323682970737437,
"volume": 90.26131632928816,
"volume_molar": 18.118878403928658,
"formula_full": "In2 Bi1",
"formula_reduced": "In2Bi",
"formula_anonymous": "AB2",
"energy": -9.25395112,
"energy_per_atom": -3.0846503733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.25395112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.287000Z",
"spacegroup": 187
},
{
"id": "mp-1040192",
"created_at": "2022-09-04T14:40:53.058051Z",
"structure_string": "K1 Mg30 Sb1 O32\n1.0\n8.636992 0.000000 0.000000\n0.000000 8.636992 0.000000\n0.000000 0.000000 8.691957\nK Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257725 0.244257 Mg\n0.000000 0.257725 0.755743 Mg\n0.000000 0.742275 0.244257 Mg\n0.000000 0.742275 0.755743 Mg\n0.500000 0.250672 0.248602 Mg\n0.500000 0.250672 0.751398 Mg\n0.500000 0.749328 0.248602 Mg\n0.500000 0.749328 0.751398 Mg\n0.257725 0.000000 0.244257 Mg\n0.257725 0.000000 0.755743 Mg\n0.250672 0.500000 0.248602 Mg\n0.250672 0.500000 0.751398 Mg\n0.742275 0.000000 0.244257 Mg\n0.742275 0.000000 0.755743 Mg\n0.749328 0.500000 0.248602 Mg\n0.749328 0.500000 0.751398 Mg\n0.251931 0.251931 0.000000 Mg\n0.255522 0.255522 0.500000 Mg\n0.251931 0.748069 0.000000 Mg\n0.255522 0.744478 0.500000 Mg\n0.748069 0.251931 0.000000 Mg\n0.744478 0.255522 0.500000 Mg\n0.748069 0.748069 0.000000 Mg\n0.744478 0.744478 0.500000 Mg\n0.000000 0.000000 0.500000 Sb\n0.274209 0.000000 0.000000 O\n0.264920 0.000000 0.500000 O\n0.254528 0.500000 0.000000 O\n0.252622 0.500000 0.500000 O\n0.725791 0.000000 0.000000 O\n0.735080 0.000000 0.500000 O\n0.745472 0.500000 0.000000 O\n0.747378 0.500000 0.500000 O\n0.249112 0.249112 0.250640 O\n0.249112 0.249112 0.749360 O\n0.249112 0.750888 0.250640 O\n0.249112 0.750888 0.749360 O\n0.750888 0.249112 0.250640 O\n0.750888 0.249112 0.749360 O\n0.750888 0.750888 0.250640 O\n0.750888 0.750888 0.749360 O\n0.000000 0.000000 0.258346 O\n0.000000 0.000000 0.741654 O\n0.000000 0.500000 0.253207 O\n0.000000 0.500000 0.746793 O\n0.500000 0.000000 0.253207 O\n0.500000 0.000000 0.746793 O\n0.500000 0.500000 0.251270 O\n0.500000 0.500000 0.748730 O\n0.000000 0.274209 0.000000 O\n0.000000 0.264920 0.500000 O\n0.000000 0.725791 0.000000 O\n0.000000 0.735080 0.500000 O\n0.500000 0.254528 0.000000 O\n0.500000 0.252622 0.500000 O\n0.500000 0.745472 0.000000 O\n0.500000 0.747378 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Sb",
"O"
],
"chemical_system": "K-Mg-O-Sb",
"density": 3.590468581652792,
"density_atomic": 0.09870459483848656,
"volume": 648.3993992855674,
"volume_molar": 6.101175704995517,
"formula_full": "K1 Mg30 Sb1 O32",
"formula_reduced": "KMg30SbO32",
"formula_anonymous": "ABC30D32",
"energy": -396.10506809,
"energy_per_atom": -6.18914168890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.12106809,
"band_gap": 1.8345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.476000Z",
"spacegroup": 123
},
{
"id": "mp-758535",
"created_at": "2022-09-04T14:40:53.070741Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.050714 0.000000 0.000000\n0.000000 5.099280 0.000000\n0.000000 4.769017 13.396324\nLi Fe P O\n4 4 8 28\ndirect\n0.779437 0.043694 0.746591 Li\n0.279437 0.956306 0.753409 Li\n0.720563 0.043694 0.246591 Li\n0.220563 0.956306 0.253409 Li\n0.847866 0.689360 0.116812 Fe\n0.347866 0.310640 0.383188 Fe\n0.652134 0.689360 0.616812 Fe\n0.152134 0.310640 0.883188 Fe\n0.706856 0.322490 0.476002 P\n0.466453 0.565544 0.178902 P\n0.966453 0.434456 0.321098 P\n0.206856 0.677510 0.023998 P\n0.793144 0.322490 0.976002 P\n0.033547 0.565544 0.678902 P\n0.533547 0.434456 0.821098 P\n0.293144 0.677510 0.523998 P\n0.542784 0.201772 0.777570 O\n0.863625 0.689327 0.258761 O\n0.327950 0.401119 0.507577 O\n0.090922 0.729032 0.101499 O\n0.142107 0.531062 0.336834 O\n0.891616 0.329879 0.434020 O\n0.210104 0.921050 0.924130 O\n0.391616 0.670121 0.065980 O\n0.710104 0.078950 0.575870 O\n0.642107 0.468938 0.163166 O\n0.590922 0.270968 0.398501 O\n0.363625 0.310673 0.241239 O\n0.827950 0.598881 0.992423 O\n0.042784 0.798228 0.722430 O\n0.957216 0.201772 0.277570 O\n0.172050 0.401119 0.007577 O\n0.636375 0.689327 0.758761 O\n0.409078 0.729032 0.601499 O\n0.357893 0.531062 0.836834 O\n0.289896 0.921050 0.424130 O\n0.608384 0.329879 0.934020 O\n0.789896 0.078950 0.075870 O\n0.108384 0.670121 0.565980 O\n0.857893 0.468938 0.663166 O\n0.909078 0.270968 0.898501 O\n0.672050 0.598881 0.492423 O\n0.136375 0.310673 0.741239 O\n0.457216 0.798228 0.222430 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8591190928792747,
"density_atomic": 0.08000622430772435,
"volume": 549.9572112135273,
"volume_molar": 7.5270903134202545,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.05311903,
"energy_per_atom": -7.546661796136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.79311903,
"band_gap": 2.1698,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0012983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.551000Z",
"spacegroup": 14
},
{
"id": "mp-1120809",
"created_at": "2022-09-04T14:40:53.072785Z",
"structure_string": "Ti6 Zn6 Sn6 O24\n1.0\n4.656892 -8.065974 0.000000\n4.656892 8.065974 0.000000\n0.000000 0.000000 9.272463\nTi Zn Sn O\n6 6 6 24\ndirect\n0.691263 0.674355 0.926604 Ti\n0.983092 0.308737 0.926604 Ti\n0.325645 0.016908 0.926604 Ti\n0.308737 0.325645 0.426604 Ti\n0.016908 0.691263 0.426604 Ti\n0.674355 0.983092 0.426604 Ti\n0.023342 0.668244 0.049975 Zn\n0.644902 0.976658 0.049975 Zn\n0.331756 0.355098 0.049975 Zn\n0.976658 0.331756 0.549975 Zn\n0.355098 0.023342 0.549975 Zn\n0.668244 0.644902 0.549975 Zn\n0.000000 0.000000 0.670919 Sn\n0.000000 0.000000 0.170919 Sn\n0.666667 0.333333 0.831171 Sn\n0.333333 0.666667 0.331171 Sn\n0.333333 0.666667 0.795195 Sn\n0.666667 0.333333 0.295195 Sn\n0.885943 0.779737 0.033484 O\n0.893794 0.114057 0.033484 O\n0.220263 0.106206 0.033484 O\n0.114057 0.220263 0.533484 O\n0.106206 0.885943 0.533484 O\n0.779737 0.893794 0.533484 O\n0.563294 0.456485 0.986250 O\n0.893191 0.436706 0.986250 O\n0.543515 0.106809 0.986250 O\n0.436706 0.543515 0.486250 O\n0.106809 0.563294 0.486250 O\n0.456485 0.893191 0.486250 O\n0.560186 0.773243 0.924917 O\n0.213057 0.439814 0.924917 O\n0.226757 0.786943 0.924917 O\n0.439814 0.226757 0.424917 O\n0.786943 0.560186 0.424917 O\n0.773243 0.213057 0.424917 O\n0.101500 0.742329 0.247365 O\n0.640829 0.898500 0.247365 O\n0.257671 0.359171 0.247365 O\n0.898500 0.257671 0.747365 O\n0.359171 0.101500 0.747365 O\n0.742329 0.640829 0.747365 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti-Zn",
"density": 4.233405867331294,
"density_atomic": 0.06029359810902504,
"volume": 696.5913681922598,
"volume_molar": 9.988026836797083,
"formula_full": "Ti6 Zn6 Sn6 O24",
"formula_reduced": "TiZnSnO4",
"formula_anonymous": "ABCD4",
"energy": -299.70151044,
"energy_per_atom": -7.135750248571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.21351044,
"band_gap": 2.8448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.427000Z",
"spacegroup": 173
},
{
"id": "mp-554767",
"created_at": "2022-09-04T14:40:53.074330Z",
"structure_string": "Mg8 V8 O28\n1.0\n8.531706 0.000000 0.000000\n0.000000 6.719652 0.000000\n0.000000 1.807516 9.445666\nMg V O\n8 8 28\ndirect\n0.889184 0.692099 0.181363 Mg\n0.389184 0.307901 0.318637 Mg\n0.878937 0.853055 0.463826 Mg\n0.110816 0.307901 0.818637 Mg\n0.610816 0.692099 0.681363 Mg\n0.121063 0.146945 0.536174 Mg\n0.621063 0.853055 0.963826 Mg\n0.378937 0.146945 0.036174 Mg\n0.242064 0.640533 0.530987 V\n0.742064 0.359467 0.969013 V\n0.479347 0.192279 0.685631 V\n0.257936 0.640533 0.030987 V\n0.979347 0.807721 0.814369 V\n0.520653 0.807721 0.314369 V\n0.757936 0.359467 0.469013 V\n0.020653 0.192279 0.185631 V\n0.620851 0.148683 0.002583 O\n0.141905 0.250546 0.316047 O\n0.625829 0.323690 0.347770 O\n0.923191 0.968857 0.247429 O\n0.858095 0.749454 0.683953 O\n0.132242 0.172777 0.039371 O\n0.879149 0.148683 0.502583 O\n0.576809 0.968857 0.747429 O\n0.631219 0.571749 0.898528 O\n0.129976 0.609680 0.876467 O\n0.120851 0.851317 0.497417 O\n0.641905 0.749454 0.183953 O\n0.367758 0.172777 0.539371 O\n0.870024 0.390320 0.123533 O\n0.632242 0.827223 0.460629 O\n0.379149 0.851317 0.997417 O\n0.076809 0.031143 0.752571 O\n0.370024 0.609680 0.376467 O\n0.868781 0.571749 0.398528 O\n0.125829 0.676310 0.152230 O\n0.423191 0.031143 0.252571 O\n0.374171 0.676310 0.652230 O\n0.629976 0.390320 0.623533 O\n0.131219 0.428251 0.601472 O\n0.358095 0.250546 0.816047 O\n0.867758 0.827223 0.960629 O\n0.368781 0.428251 0.101472 O\n0.874171 0.323690 0.847770 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.219620009722407,
"density_atomic": 0.08125263016501072,
"volume": 541.5209318226775,
"volume_molar": 7.411625627096653,
"formula_full": "Mg8 V8 O28",
"formula_reduced": "Mg2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -341.90857600000004,
"energy_per_atom": -7.770649454545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.072576,
"band_gap": 2.7317,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.179000Z",
"spacegroup": 14
},
{
"id": "mp-1025143",
"created_at": "2022-09-04T14:40:53.262057Z",
"structure_string": "Dy1 B2 Rh3\n1.0\n2.721626 -4.713995 0.000000\n2.721626 4.713995 0.000000\n0.000000 0.000000 3.128198\nDy B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Dy\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"B",
"Rh"
],
"chemical_system": "B-Dy-Rh",
"density": 10.195579893572331,
"density_atomic": 0.07474970068710539,
"volume": 80.26787993593963,
"volume_molar": 8.056407858016803,
"formula_full": "Dy1 B2 Rh3",
"formula_reduced": "DyB2Rh3",
"formula_anonymous": "AB2C3",
"energy": -44.28268164,
"energy_per_atom": -7.38044694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.28268164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.367000Z",
"spacegroup": 191
},
{
"id": "mp-31414",
"created_at": "2022-09-04T14:40:55.212726Z",
"structure_string": "Dy2 Sn2 Au2\n1.0\n2.355724 -4.080233 0.000000\n2.355724 4.080233 0.000000\n0.000000 0.000000 7.457862\nDy Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.247830 Dy\n0.000000 0.000000 0.747830 Dy\n0.666667 0.333333 0.974548 Sn\n0.333333 0.666667 0.474548 Sn\n0.333333 0.666667 0.076122 Au\n0.666667 0.333333 0.576122 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Sn",
"Au"
],
"chemical_system": "Au-Dy-Sn",
"density": 11.076783709474299,
"density_atomic": 0.041850200332326185,
"volume": 143.36848933469605,
"volume_molar": 14.389753722034971,
"formula_full": "Dy2 Sn2 Au2",
"formula_reduced": "DySnAu",
"formula_anonymous": "ABC",
"energy": -28.68746748,
"energy_per_atom": -4.78124458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.68746748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.339000Z",
"spacegroup": 186
}
]
}