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_magnetic&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=9",
"results": [
{
"id": "mp-38125",
"created_at": "2022-09-04T14:42:44.106466Z",
"structure_string": "Sm4 Cd2 Se8\n1.0\n-4.387223 4.387223 4.583768\n4.387223 -4.387223 4.583768\n4.387223 4.387223 -4.583768\nSm Cd Se\n4 2 8\ndirect\n0.375000 0.760315 0.885315 Sm\n0.239685 0.125000 0.614685 Sm\n0.875000 0.489685 0.114685 Sm\n0.510315 0.625000 0.385315 Sm\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cd\n0.505696 0.244549 0.124091 Se\n0.994549 0.755696 0.624091 Se\n0.755451 0.879542 0.261147 Se\n0.131605 0.370458 0.375909 Se\n0.244304 0.868395 0.238853 Se\n0.629542 0.005451 0.761147 Se\n0.618395 0.494304 0.738853 Se\n0.120458 0.381605 0.875909 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Cd",
"Se"
],
"chemical_system": "Cd-Se-Sm",
"density": 6.860050379086335,
"density_atomic": 0.0396703467112932,
"volume": 352.90843566069805,
"volume_molar": 15.180459106715194,
"formula_full": "Sm4 Cd2 Se8",
"formula_reduced": "Sm2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -72.35477655999999,
"energy_per_atom": -5.168198325714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.57877656,
"band_gap": 1.0448000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.493000Z",
"spacegroup": 122
},
{
"id": "mp-1104800",
"created_at": "2022-09-04T14:42:43.931485Z",
"structure_string": "Sm6 Pt8\n1.0\n4.358843 -6.769368 0.000000\n4.358843 6.769368 0.000000\n-6.154118 0.000000 5.191406\nSm Pt\n6 8\ndirect\n0.973294 0.596693 0.718701 Sm\n0.718701 0.973294 0.596693 Sm\n0.596693 0.718701 0.973294 Sm\n0.026706 0.403307 0.281299 Sm\n0.281299 0.026706 0.403307 Sm\n0.403307 0.281299 0.026706 Sm\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.940362 0.777069 0.448374 Pt\n0.448374 0.940362 0.777069 Pt\n0.777069 0.448374 0.940362 Pt\n0.059638 0.222931 0.551626 Pt\n0.551626 0.059638 0.222931 Pt\n0.222931 0.551626 0.059638 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sm",
"Pt"
],
"chemical_system": "Pt-Sm",
"density": 13.349024933816946,
"density_atomic": 0.04569763185762033,
"volume": 306.3616084881524,
"volume_molar": 13.17823378411189,
"formula_full": "Sm6 Pt8",
"formula_reduced": "Sm3Pt4",
"formula_anonymous": "A3B4",
"energy": -92.77612908,
"energy_per_atom": -6.626866362857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.77612908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.713000Z",
"spacegroup": 148
},
{
"id": "mp-28897",
"created_at": "2022-09-04T14:42:43.934768Z",
"structure_string": "B4 Ir4 Pd4\n1.0\n0.000000 4.426857 5.125337\n3.348996 0.000000 5.125337\n3.348996 4.426857 0.000000\nB Ir Pd\n4 4 4\ndirect\n0.053945 0.976582 0.564694 B\n0.685306 0.845221 0.196055 B\n0.404779 0.564694 0.976582 B\n0.273418 0.196055 0.845221 B\n0.102891 0.632372 0.869556 Ir\n0.380444 0.854819 0.147109 Ir\n0.617628 0.147109 0.854819 Ir\n0.395181 0.869556 0.632372 Ir\n0.939343 0.791618 0.387577 Pd\n0.458382 0.310657 0.368539 Pd\n0.862423 0.368539 0.310657 Pd\n0.881461 0.387577 0.791618 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"B",
"Ir",
"Pd"
],
"chemical_system": "B-Ir-Pd",
"density": 13.524905050114702,
"density_atomic": 0.07896210220027847,
"volume": 151.97163785689688,
"volume_molar": 7.626621622516481,
"formula_full": "B4 Ir4 Pd4",
"formula_reduced": "BIrPd",
"formula_anonymous": "ABC",
"energy": -86.1916946,
"energy_per_atom": -7.182641216666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.1916946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.618000Z",
"spacegroup": 43
},
{
"id": "mp-984696",
"created_at": "2022-09-04T14:42:43.942916Z",
"structure_string": "Hf3 Tl12 Te12\n1.0\n6.454483 -7.473004 0.000000\n6.454483 7.473004 0.000000\n-2.197767 0.000000 9.626836\nHf Tl Te\n3 12 12\ndirect\n0.755408 0.755408 0.755408 Hf\n0.244592 0.244592 0.244592 Hf\n0.500000 0.500000 0.500000 Hf\n0.665011 0.117827 0.988297 Tl\n0.988297 0.665011 0.117827 Tl\n0.117827 0.988297 0.665011 Tl\n0.334989 0.882173 0.011703 Tl\n0.011703 0.334989 0.882173 Tl\n0.882173 0.011703 0.334989 Tl\n0.635298 0.466544 0.129591 Tl\n0.129591 0.635298 0.466544 Tl\n0.466544 0.129591 0.635298 Tl\n0.364702 0.533456 0.870409 Tl\n0.870409 0.364702 0.533456 Tl\n0.533456 0.870409 0.364702 Tl\n0.705396 0.804044 0.035594 Te\n0.035594 0.705396 0.804044 Te\n0.804044 0.035594 0.705396 Te\n0.294604 0.195957 0.964406 Te\n0.964406 0.294604 0.195956 Te\n0.195956 0.964406 0.294604 Te\n0.452898 0.759474 0.658085 Te\n0.658085 0.452898 0.759474 Te\n0.759474 0.658085 0.452898 Te\n0.547102 0.240526 0.341915 Te\n0.341915 0.547102 0.240526 Te\n0.240526 0.341915 0.547102 Te\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Hf",
"Tl",
"Te"
],
"chemical_system": "Hf-Te-Tl",
"density": 8.08066500122917,
"density_atomic": 0.02907324573848972,
"volume": 928.688879214302,
"volume_molar": 20.713685751389498,
"formula_full": "Hf3 Tl12 Te12",
"formula_reduced": "Hf(TlTe)4",
"formula_anonymous": "AB4C4",
"energy": -114.138288,
"energy_per_atom": -4.227344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.074288,
"band_gap": 0.5049999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.782000Z",
"spacegroup": 148
},
{
"id": "mp-679979",
"created_at": "2022-09-04T14:42:43.945619Z",
"structure_string": "La18 B6 C12 I10\n1.0\n3.979982 0.000000 0.000000\n0.000000 8.308368 0.000000\n0.000000 0.000000 33.862523\nLa B C I\n18 6 12 10\ndirect\n0.500000 0.922844 0.845209 La\n0.500000 0.184467 0.759076 La\n0.000000 0.815533 0.740924 La\n0.000000 0.435222 0.000000 La\n0.000000 0.077156 0.345209 La\n0.000000 0.663010 0.615593 La\n0.500000 0.945725 0.443735 La\n0.000000 0.054275 0.056265 La\n0.500000 0.336990 0.884407 La\n0.500000 0.945725 0.556265 La\n0.000000 0.054275 0.943735 La\n0.000000 0.663010 0.384407 La\n0.000000 0.077156 0.654791 La\n0.000000 0.815533 0.259076 La\n0.500000 0.564778 0.500000 La\n0.500000 0.336990 0.115593 La\n0.500000 0.184467 0.240924 La\n0.500000 0.922844 0.154791 La\n0.000000 0.777654 0.500000 B\n0.500000 0.869715 0.670261 B\n0.500000 0.222346 0.000000 B\n0.000000 0.130285 0.170261 B\n0.000000 0.130285 0.829739 B\n0.500000 0.869715 0.329739 B\n0.500000 0.866610 0.373732 C\n0.500000 0.970237 0.706695 C\n0.000000 0.029763 0.206695 C\n0.500000 0.263765 0.042864 C\n0.000000 0.736235 0.542864 C\n0.000000 0.029763 0.793305 C\n0.500000 0.263765 0.957136 C\n0.500000 0.970237 0.293305 C\n0.000000 0.133390 0.873732 C\n0.500000 0.866610 0.626268 C\n0.000000 0.133390 0.126268 C\n0.000000 0.736235 0.457136 C\n0.000000 0.429778 0.701339 I\n0.500000 0.330049 0.402943 I\n0.000000 0.669951 0.902943 I\n0.000000 0.669951 0.097057 I\n0.500000 0.570222 0.201339 I\n0.000000 0.207981 0.500000 I\n0.500000 0.330049 0.597057 I\n0.500000 0.792019 0.000000 I\n0.000000 0.429778 0.298661 I\n0.500000 0.570222 0.798661 I\n",
"nsites": 46,
"nelements": 4,
"elements": [
"La",
"B",
"C",
"I"
],
"chemical_system": "B-C-I-La",
"density": 5.899763221182815,
"density_atomic": 0.04108106429063186,
"volume": 1119.737299758562,
"volume_molar": 14.65916442036603,
"formula_full": "La18 B6 C12 I10",
"formula_reduced": "La9B3C6I5",
"formula_anonymous": "A3B5C6D9",
"energy": -294.8914237,
"energy_per_atom": -6.410683123913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.1014237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.149176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.738000Z",
"spacegroup": 59
},
{
"id": "mp-559109",
"created_at": "2022-09-04T14:42:43.978393Z",
"structure_string": "Er8 Ge8 Bi8 O40\n1.0\n5.373340 0.000000 0.000000\n0.000000 11.080487 0.000000\n0.000000 0.000000 15.422199\nEr Ge Bi O\n8 8 8 40\ndirect\n0.010217 0.858859 0.553261 Er\n0.510217 0.141141 0.946739 Er\n0.489783 0.358859 0.446739 Er\n0.489783 0.858859 0.053261 Er\n0.989783 0.141141 0.446739 Er\n0.510217 0.641141 0.553261 Er\n0.010217 0.358859 0.946739 Er\n0.989783 0.641141 0.053261 Er\n0.006404 0.403019 0.595417 Ge\n0.993596 0.596981 0.404583 Ge\n0.506404 0.596981 0.904583 Ge\n0.493596 0.903019 0.404583 Ge\n0.993596 0.096981 0.095417 Ge\n0.006404 0.903019 0.904583 Ge\n0.493596 0.403019 0.095417 Ge\n0.506404 0.096981 0.595417 Ge\n0.543095 0.646708 0.237168 Bi\n0.043095 0.353292 0.262832 Bi\n0.543095 0.146708 0.262832 Bi\n0.456905 0.853292 0.737168 Bi\n0.956905 0.146708 0.762832 Bi\n0.456905 0.353292 0.762832 Bi\n0.956905 0.646708 0.737168 Bi\n0.043095 0.853292 0.237168 Bi\n0.195087 0.975726 0.126128 O\n0.249838 0.235014 0.849955 O\n0.695087 0.524274 0.126128 O\n0.750162 0.764986 0.150045 O\n0.198446 0.958738 0.438900 O\n0.934608 0.670081 0.302465 O\n0.801554 0.041262 0.561100 O\n0.934608 0.170081 0.197535 O\n0.198446 0.458738 0.061100 O\n0.750162 0.264986 0.349955 O\n0.801554 0.541262 0.938900 O\n0.065392 0.829919 0.802465 O\n0.250162 0.235014 0.349955 O\n0.856499 0.308608 0.519896 O\n0.856499 0.808608 0.980104 O\n0.434608 0.329919 0.197535 O\n0.804913 0.024274 0.873872 O\n0.749838 0.764986 0.650045 O\n0.698446 0.041262 0.061100 O\n0.643501 0.808608 0.480104 O\n0.749838 0.264986 0.849955 O\n0.695087 0.024274 0.373872 O\n0.356499 0.191392 0.519896 O\n0.249838 0.735014 0.650045 O\n0.065392 0.329919 0.697535 O\n0.301554 0.958738 0.938900 O\n0.643501 0.308608 0.019896 O\n0.143501 0.191392 0.019896 O\n0.565392 0.670081 0.802465 O\n0.304913 0.475726 0.873872 O\n0.698446 0.541262 0.438900 O\n0.304913 0.975726 0.626128 O\n0.301554 0.458738 0.561100 O\n0.195087 0.475726 0.373872 O\n0.565392 0.170081 0.697535 O\n0.804913 0.524274 0.626128 O\n0.356499 0.691392 0.980104 O\n0.143501 0.691392 0.480104 O\n0.434608 0.829919 0.302465 O\n0.250162 0.735014 0.150045 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Er",
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Er-Ge-O",
"density": 7.651450968319167,
"density_atomic": 0.06969963456925654,
"volume": 918.225761089276,
"volume_molar": 8.640132473027737,
"formula_full": "Er8 Ge8 Bi8 O40",
"formula_reduced": "ErGeBiO5",
"formula_anonymous": "ABCD5",
"energy": -472.70307711,
"energy_per_atom": -7.38598557984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.22307711,
"band_gap": 3.3459000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.855000Z",
"spacegroup": 61
},
{
"id": "mp-707900",
"created_at": "2022-09-04T14:42:43.948642Z",
"structure_string": "Pr2 H40 S8 N10 O32\n1.0\n11.583946 4.085933 0.000000\n-11.583946 4.085933 0.000000\n0.000000 3.193515 8.929016\nPr H S N O\n2 40 8 10 32\ndirect\n0.076129 0.923871 0.750000 Pr\n0.923871 0.076129 0.250000 Pr\n0.230205 0.668976 0.843609 H\n0.331024 0.769795 0.656391 H\n0.769795 0.331024 0.156391 H\n0.668976 0.230205 0.343609 H\n0.428734 0.764707 0.761280 H\n0.235293 0.571266 0.738720 H\n0.571266 0.235293 0.238720 H\n0.764707 0.428734 0.261280 H\n0.542499 0.727339 0.101824 H\n0.272661 0.457501 0.398176 H\n0.457501 0.272661 0.898176 H\n0.727339 0.542499 0.601824 H\n0.636224 0.685271 0.029386 H\n0.314729 0.363776 0.470614 H\n0.363776 0.314729 0.970614 H\n0.685271 0.636224 0.529386 H\n0.582300 0.745020 0.917965 H\n0.254980 0.417700 0.582035 H\n0.417700 0.254980 0.082035 H\n0.745020 0.582300 0.417965 H\n0.411918 0.538199 0.048836 H\n0.461801 0.588082 0.451164 H\n0.588082 0.461801 0.951164 H\n0.538199 0.411918 0.548836 H\n0.968864 0.378803 0.456653 H\n0.621197 0.031136 0.043347 H\n0.031136 0.621197 0.543347 H\n0.378803 0.968864 0.956653 H\n0.883737 0.334055 0.639988 H\n0.665945 0.116263 0.860012 H\n0.116263 0.665945 0.360012 H\n0.334055 0.883737 0.139988 H\n0.913606 0.225441 0.589019 H\n0.774559 0.086394 0.910981 H\n0.086394 0.774559 0.410981 H\n0.225441 0.913606 0.089019 H\n0.751950 0.176130 0.551449 H\n0.823870 0.248050 0.948551 H\n0.248050 0.823870 0.448551 H\n0.176130 0.751950 0.051449 H\n0.100923 0.223197 0.879166 S\n0.776803 0.899077 0.620834 S\n0.899077 0.776803 0.120834 S\n0.223197 0.100923 0.379166 S\n0.471140 0.115526 0.666479 S\n0.884474 0.528860 0.833521 S\n0.528860 0.884474 0.333521 S\n0.115526 0.471140 0.166479 S\n0.305610 0.694390 0.750000 N\n0.694390 0.305610 0.250000 N\n0.542295 0.672448 0.025919 N\n0.327552 0.457705 0.474081 N\n0.457705 0.327552 0.974081 N\n0.672448 0.542295 0.525919 N\n0.880655 0.278979 0.562093 N\n0.721021 0.119345 0.937907 N\n0.119345 0.721021 0.437907 N\n0.278979 0.880655 0.062093 N\n0.904413 0.055707 0.974466 O\n0.944293 0.095587 0.525534 O\n0.095587 0.944293 0.025534 O\n0.055707 0.904413 0.474466 O\n0.162289 0.178711 0.788115 O\n0.821289 0.837711 0.711885 O\n0.837711 0.821289 0.211885 O\n0.178711 0.162289 0.288115 O\n0.207463 0.307921 0.987948 O\n0.692079 0.792537 0.512052 O\n0.792537 0.692079 0.012052 O\n0.307921 0.207463 0.487948 O\n0.129184 0.348350 0.775340 O\n0.651650 0.870816 0.724660 O\n0.870816 0.651650 0.224660 O\n0.348350 0.129184 0.275340 O\n0.396818 0.150033 0.760090 O\n0.849967 0.603182 0.739910 O\n0.603182 0.849967 0.239910 O\n0.150033 0.396818 0.260090 O\n0.500226 0.041748 0.766536 O\n0.958252 0.499774 0.733464 O\n0.499774 0.958252 0.233464 O\n0.041748 0.500226 0.266536 O\n0.644724 0.284660 0.548720 O\n0.715340 0.355276 0.951280 O\n0.355276 0.715340 0.451280 O\n0.284660 0.644724 0.048720 O\n0.322673 0.973021 0.603955 O\n0.026979 0.677327 0.896045 O\n0.677327 0.026979 0.396045 O\n0.973021 0.322673 0.103955 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Pr",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Pr-S",
"density": 2.41779894075783,
"density_atomic": 0.10884449412600442,
"volume": 845.2425705015056,
"volume_molar": 5.532793191200315,
"formula_full": "Pr2 H40 S8 N10 O32",
"formula_reduced": "PrH20S4N5O16",
"formula_anonymous": "AB4C5D16E20",
"energy": -545.38043487,
"energy_per_atom": -5.928048205108696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.78643487,
"band_gap": 5.2026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.919000Z",
"spacegroup": 15
},
{
"id": "mp-756400",
"created_at": "2022-09-04T14:42:43.770338Z",
"structure_string": "Nd2 Bi2 O8\n1.0\n5.764288 3.723927 0.000000\n-5.764288 3.723927 0.000000\n0.000000 3.476355 4.113456\nNd Bi O\n2 2 8\ndirect\n0.863445 0.136555 0.250000 Nd\n0.136555 0.863445 0.750000 Nd\n0.400391 0.599609 0.250000 Bi\n0.599609 0.400391 0.750000 Bi\n0.116338 0.548132 0.166357 O\n0.548132 0.116338 0.666357 O\n0.286686 0.232303 0.228852 O\n0.232303 0.286686 0.728852 O\n0.767697 0.713314 0.271148 O\n0.713314 0.767697 0.771148 O\n0.451868 0.883662 0.333643 O\n0.883662 0.451868 0.833643 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Bi",
"O"
],
"chemical_system": "Bi-Nd-O",
"density": 7.846220879608721,
"density_atomic": 0.0679512678021912,
"volume": 176.5971465746963,
"volume_molar": 8.862440620726442,
"formula_full": "Nd2 Bi2 O8",
"formula_reduced": "NdBiO4",
"formula_anonymous": "ABC4",
"energy": -85.80463225999999,
"energy_per_atom": -7.150386021666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.30863226,
"band_gap": 0.3588,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.942000Z",
"spacegroup": 15
},
{
"id": "mp-1222452",
"created_at": "2022-09-04T14:42:43.990473Z",
"structure_string": "Li1 Bi3 Cl2 O4\n1.0\n2.757026 -6.172866 0.000000\n2.757026 6.172866 0.000000\n0.000000 0.000000 5.514286\nLi Bi Cl O\n1 3 2 4\ndirect\n0.698807 0.301193 0.500000 Li\n0.152958 0.847042 0.000000 Bi\n0.839734 0.160266 0.000000 Bi\n0.343125 0.656875 0.500000 Bi\n0.493251 0.506749 0.000000 Cl\n0.983469 0.016531 0.500000 Cl\n0.493776 0.999449 0.752366 O\n0.000551 0.506224 0.247634 O\n0.000551 0.506224 0.752366 O\n0.493776 0.999449 0.247634 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Li-O",
"density": 6.801543132199591,
"density_atomic": 0.05327862473717917,
"volume": 187.69253240543478,
"volume_molar": 11.303108497463896,
"formula_full": "Li1 Bi3 Cl2 O4",
"formula_reduced": "LiBi3(ClO2)2",
"formula_anonymous": "AB2C3D4",
"energy": -55.09272967,
"energy_per_atom": -5.509272966999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.11672967,
"band_gap": 2.5855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.170000Z",
"spacegroup": 38
},
{
"id": "mp-1206963",
"created_at": "2022-09-04T14:42:43.622727Z",
"structure_string": "Mg2 Ga2 S5\n1.0\n1.867863 -3.235234 0.000000\n1.867863 3.235234 0.000000\n0.000000 0.000000 15.439557\nMg Ga S\n2 2 5\ndirect\n0.333333 0.666667 0.099101 Mg\n0.666667 0.333333 0.900899 Mg\n0.333333 0.666667 0.671411 Ga\n0.666667 0.333333 0.328589 Ga\n0.333333 0.666667 0.393443 S\n0.666667 0.333333 0.606557 S\n0.333333 0.666667 0.814093 S\n0.666667 0.333333 0.185907 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"S"
],
"chemical_system": "Ga-Mg-S",
"density": 3.1001878554127402,
"density_atomic": 0.04823107715050744,
"volume": 186.60167949214693,
"volume_molar": 12.486017555045715,
"formula_full": "Mg2 Ga2 S5",
"formula_reduced": "Mg2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy": -41.55306072,
"energy_per_atom": -4.617006746666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.03806072,
"band_gap": 1.1601999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.517000Z",
"spacegroup": 164
},
{
"id": "mp-23911",
"created_at": "2022-09-04T14:42:43.661263Z",
"structure_string": "Mg2 H40 S4 N4 O28\n1.0\n12.666198 0.000000 0.000000\n0.000000 6.271767 0.000000\n0.000000 2.806238 8.954355\nMg H S N O\n2 40 4 4 28\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.644220 0.670656 0.528895 H\n0.144220 0.329344 0.971105 H\n0.355780 0.329344 0.471105 H\n0.855780 0.670656 0.028895 H\n0.562205 0.660688 0.403926 H\n0.062205 0.339312 0.096074 H\n0.437795 0.339312 0.596074 H\n0.937795 0.660688 0.903926 H\n0.314368 0.995376 0.358299 H\n0.814368 0.004624 0.141701 H\n0.685632 0.004624 0.641701 H\n0.185632 0.995376 0.858299 H\n0.401304 0.055221 0.232320 H\n0.901304 0.944779 0.267680 H\n0.598696 0.944779 0.767680 H\n0.098696 0.055221 0.732320 H\n0.374744 0.901616 0.747245 H\n0.874744 0.098384 0.752755 H\n0.625256 0.098384 0.252755 H\n0.125256 0.901616 0.247245 H\n0.408894 0.671221 0.719325 H\n0.908894 0.328779 0.780675 H\n0.591106 0.328779 0.280675 H\n0.091106 0.671221 0.219325 H\n0.070813 0.637527 0.668287 H\n0.570813 0.362473 0.831713 H\n0.929187 0.362473 0.331713 H\n0.429187 0.637527 0.168287 H\n0.156752 0.521563 0.575046 H\n0.656752 0.478437 0.924954 H\n0.843248 0.478437 0.424954 H\n0.343248 0.521563 0.075046 H\n0.199820 0.596964 0.722123 H\n0.699820 0.403036 0.777877 H\n0.800180 0.403036 0.277877 H\n0.300180 0.596964 0.222123 H\n0.165960 0.794864 0.557538 H\n0.665960 0.205136 0.942462 H\n0.334040 0.794864 0.057538 H\n0.834040 0.205136 0.442462 H\n0.139525 0.257320 0.404849 S\n0.639525 0.742680 0.095151 S\n0.860475 0.742680 0.595151 S\n0.360475 0.257320 0.904849 S\n0.148848 0.638900 0.631577 N\n0.648848 0.361100 0.868423 N\n0.851152 0.361100 0.368423 N\n0.351152 0.638900 0.131577 N\n0.105592 0.831562 0.169826 O\n0.069709 0.297283 0.003116 O\n0.430291 0.297283 0.503116 O\n0.930291 0.702717 0.996884 O\n0.389485 0.970194 0.338692 O\n0.889485 0.029806 0.161308 O\n0.610515 0.029806 0.661308 O\n0.110515 0.970194 0.838692 O\n0.394408 0.831562 0.669826 O\n0.894408 0.168438 0.830174 O\n0.605592 0.168438 0.330174 O\n0.569709 0.702717 0.496884 O\n0.321822 0.042907 0.882553 O\n0.821822 0.957093 0.617447 O\n0.678178 0.957093 0.117447 O\n0.231017 0.410091 0.402393 O\n0.433510 0.373851 0.779185 O\n0.933510 0.626149 0.720815 O\n0.566490 0.626149 0.220815 O\n0.066490 0.373851 0.279185 O\n0.417668 0.212787 0.048094 O\n0.917668 0.787213 0.451906 O\n0.582332 0.787213 0.951906 O\n0.082332 0.212787 0.548094 O\n0.268983 0.410091 0.902393 O\n0.768983 0.589909 0.597607 O\n0.731017 0.589909 0.097607 O\n0.178178 0.042907 0.382553 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Mg",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-S",
"density": 1.6835765721536389,
"density_atomic": 0.10965390593335264,
"volume": 711.3289703278623,
"volume_molar": 5.4919528025387825,
"formula_full": "Mg2 H40 S4 N4 O28",
"formula_reduced": "MgH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -435.36966054,
"energy_per_atom": -5.581662314615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.68966054,
"band_gap": 5.2087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.396000Z",
"spacegroup": 14
},
{
"id": "mp-776363",
"created_at": "2022-09-04T14:42:44.457916Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.875585 0.000000 0.000000\n-2.942854 8.377417 0.000000\n-2.979261 -4.179919 7.247132\nZr N O\n16 16 8\ndirect\n0.754594 0.222789 0.966820 Zr\n0.009964 0.010653 0.003345 Zr\n0.714142 0.464343 0.755655 Zr\n0.006031 0.509041 0.497500 Zr\n0.513716 0.508212 0.010206 Zr\n0.788374 0.038022 0.249545 Zr\n0.537958 0.247836 0.278744 Zr\n0.024335 0.242457 0.789205 Zr\n0.248304 0.286154 0.531563 Zr\n0.745109 0.715095 0.458618 Zr\n0.457499 0.736698 0.709593 Zr\n0.967021 0.753248 0.221003 Zr\n0.499579 0.987420 0.490528 Zr\n0.287582 0.537426 0.254394 Zr\n0.208853 0.958879 0.749983 Zr\n0.258978 0.794370 0.041343 Zr\n0.771447 0.238397 0.723955 N\n0.511634 0.543756 0.771279 N\n0.956395 0.967811 0.729070 N\n0.761057 0.271550 0.228725 N\n0.046286 0.035359 0.272738 N\n0.545399 0.775390 0.515824 N\n0.738818 0.466987 0.010943 N\n0.237260 0.725507 0.772281 N\n0.489459 0.454249 0.226133 N\n0.269961 0.042464 0.035576 N\n0.222966 0.484325 0.452534 N\n0.722827 0.772930 0.236280 N\n0.534878 0.988447 0.263741 N\n0.031770 0.270793 0.044779 N\n0.009039 0.736130 0.466003 N\n0.227235 0.761011 0.268770 N\n0.992407 0.261209 0.536084 O\n0.960366 0.724684 0.948060 O\n0.465797 0.015963 0.742051 O\n0.772606 0.509105 0.548328 O\n0.270409 0.226353 0.757680 O\n0.724598 0.954464 0.965506 O\n0.456735 0.231059 0.491513 O\n0.258617 0.529412 0.984103 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.582886885461998,
"density_atomic": 0.07423123711262351,
"volume": 538.856707174529,
"volume_molar": 8.11267735018779,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.19139031,
"energy_per_atom": -10.07978475775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.91939031,
"band_gap": 1.553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.548000Z",
"spacegroup": 1
}
]
}