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=updated_at&page=10395",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10393",
"results": [
{
"id": "mp-1379489",
"created_at": "2022-09-04T14:47:07.330731Z",
"structure_string": "Mo4 F20\n1.0\n9.990884 0.000000 0.000000\n0.000000 5.600683 0.000000\n0.000000 2.798405 7.420135\nMo F\n4 20\ndirect\n0.751326 0.118780 0.596769 Mo\n0.251326 0.881220 0.903231 Mo\n0.248674 0.881220 0.403231 Mo\n0.748674 0.118780 0.096769 Mo\n0.866515 0.398251 0.567741 F\n0.366515 0.601749 0.932259 F\n0.133485 0.601749 0.432259 F\n0.633485 0.398251 0.067741 F\n0.618190 0.358431 0.487733 F\n0.118190 0.641569 0.012267 F\n0.381810 0.641569 0.512267 F\n0.881810 0.358431 0.987733 F\n0.388496 0.118316 0.797839 F\n0.888496 0.881684 0.702161 F\n0.611504 0.881684 0.202161 F\n0.111504 0.118316 0.297839 F\n0.138042 0.164185 0.871802 F\n0.638042 0.835815 0.628198 F\n0.861958 0.835815 0.128198 F\n0.361958 0.164185 0.371802 F\n0.694298 0.117073 0.846584 F\n0.194298 0.882927 0.653416 F\n0.305702 0.882927 0.153416 F\n0.805702 0.117073 0.346584 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mo",
"F"
],
"chemical_system": "F-Mo",
"density": 3.054436715036771,
"density_atomic": 0.057803551962139564,
"volume": 415.1993983989017,
"volume_molar": 10.418288419272935,
"formula_full": "Mo4 F20",
"formula_reduced": "MoF5",
"formula_anonymous": "AB5",
"energy": -143.72251618,
"energy_per_atom": -5.988438174166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.67451617999998,
"band_gap": 1.926,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9980653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.541000Z",
"spacegroup": 14
},
{
"id": "mp-1211721",
"created_at": "2022-09-04T14:47:07.196977Z",
"structure_string": "K1 Nb13 O33\n1.0\n0.000000 -3.884737 0.000000\n-11.497300 1.942368 0.204239\n-0.013340 0.000000 -15.645440\nK Nb O\n1 13 33\ndirect\n0.500000 0.000000 0.500000 K\n0.706671 0.413341 0.625771 Nb\n0.293329 0.586659 0.374229 Nb\n0.913051 0.826102 0.324625 Nb\n0.086949 0.173898 0.675375 Nb\n0.155119 0.310239 0.903929 Nb\n0.844881 0.689761 0.096071 Nb\n0.929442 0.858884 0.771940 Nb\n0.070558 0.141116 0.228060 Nb\n0.775154 0.550308 0.863074 Nb\n0.224846 0.449692 0.136926 Nb\n0.861439 0.722878 0.533478 Nb\n0.138561 0.277122 0.466522 Nb\n0.000000 0.000000 0.000000 Nb\n0.081831 0.163662 0.951236 O\n0.918169 0.836338 0.048764 O\n0.429699 0.859398 0.755426 O\n0.570301 0.140602 0.244574 O\n0.731842 0.463683 0.735319 O\n0.268158 0.536317 0.264681 O\n0.679603 0.359207 0.901363 O\n0.320397 0.640793 0.098637 O\n0.652347 0.304694 0.494599 O\n0.347653 0.695306 0.505401 O\n0.250077 0.500154 0.862320 O\n0.749923 0.499846 0.137680 O\n0.805739 0.611478 0.972259 O\n0.194261 0.388522 0.027741 O\n0.900079 0.800158 0.634662 O\n0.099921 0.199842 0.365338 O\n0.609671 0.219341 0.663385 O\n0.390329 0.780659 0.336615 O\n0.964442 0.928884 0.880663 O\n0.035558 0.071116 0.119337 O\n0.872028 0.744057 0.212269 O\n0.127972 0.255943 0.787731 O\n0.927541 0.855082 0.453174 O\n0.072459 0.144918 0.546826 O\n0.846412 0.692825 0.804693 O\n0.153588 0.307175 0.195307 O\n0.776573 0.553147 0.568767 O\n0.223427 0.446853 0.431233 O\n0.818053 0.636106 0.388845 O\n0.181947 0.363894 0.611155 O\n0.500000 0.000000 0.000000 O\n0.988351 0.976701 0.291787 O\n0.011649 0.023299 0.708213 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 4.217564243571851,
"density_atomic": 0.06725831965518189,
"volume": 698.7983083871009,
"volume_molar": 8.953748459483,
"formula_full": "K1 Nb13 O33",
"formula_reduced": "KNb13O33",
"formula_anonymous": "AB13C33",
"energy": -438.47648119,
"energy_per_atom": -9.329286833829787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.8054811900001,
"band_gap": 1.5036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.542000Z",
"spacegroup": 12
},
{
"id": "mp-772076",
"created_at": "2022-09-04T14:47:12.140518Z",
"structure_string": "Sr4 Li4 Nb5 Fe1 O20\n1.0\n13.202095 2.836933 0.000000\n-13.202095 2.836933 0.000000\n0.000000 0.000037 5.673692\nSr Li Nb Fe O\n4 4 5 1 20\ndirect\n0.576213 0.423787 0.000000 Sr\n0.423787 0.576213 0.000000 Sr\n0.076209 0.923791 0.500000 Sr\n0.923791 0.076209 0.500000 Sr\n0.000033 0.500034 0.745818 Li\n0.499966 0.999967 0.254182 Li\n0.500034 0.000033 0.745818 Li\n0.999967 0.499966 0.254182 Li\n0.000000 0.000000 0.000000 Nb\n0.840996 0.159004 0.000000 Nb\n0.159004 0.840996 0.000000 Nb\n0.344283 0.655717 0.500000 Nb\n0.655717 0.344283 0.500000 Nb\n0.500000 0.500000 0.500000 Fe\n0.717645 0.717645 0.786248 O\n0.923797 0.076203 0.000000 O\n0.099110 0.399235 0.752207 O\n0.769571 0.230429 0.000000 O\n0.902396 0.602268 0.750702 O\n0.076203 0.923797 0.000000 O\n0.230429 0.769571 0.000000 O\n0.213759 0.213759 0.717648 O\n0.271727 0.728273 0.500000 O\n0.600765 0.900890 0.247793 O\n0.602268 0.902396 0.750702 O\n0.577052 0.422948 0.500000 O\n0.399235 0.099110 0.752207 O\n0.422948 0.577052 0.500000 O\n0.397732 0.097604 0.249298 O\n0.728273 0.271727 0.500000 O\n0.786241 0.786241 0.282352 O\n0.282355 0.282355 0.213752 O\n0.097604 0.397732 0.249298 O\n0.900890 0.600765 0.247793 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O-Sr",
"density": 4.761302326691567,
"density_atomic": 0.08000022943813008,
"volume": 424.9987811134297,
"volume_molar": 7.527654360863244,
"formula_full": "Sr4 Li4 Nb5 Fe1 O20",
"formula_reduced": "Sr4Li4Nb5FeO20",
"formula_anonymous": "AB4C4D5E20",
"energy": -273.78566466,
"energy_per_atom": -8.052519548823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.78966466,
"band_gap": 1.255,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1571563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.544000Z",
"spacegroup": 12
},
{
"id": "mp-1187733",
"created_at": "2022-09-04T14:47:02.662045Z",
"structure_string": "Tb6 Np2\n1.0\n3.505435 -6.071591 0.000000\n3.505435 6.071591 0.000000\n0.000000 0.000000 5.624810\nTb Np\n6 2\ndirect\n0.830917 0.169083 0.750000 Tb\n0.338166 0.169083 0.750000 Tb\n0.830917 0.661834 0.750000 Tb\n0.169083 0.830917 0.250000 Tb\n0.661834 0.830917 0.250000 Tb\n0.169083 0.338166 0.250000 Tb\n0.666667 0.333333 0.250000 Np\n0.333333 0.666667 0.750000 Np\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"Np"
],
"chemical_system": "Np-Tb",
"density": 9.900537769751622,
"density_atomic": 0.0334124027107634,
"volume": 239.43204771151935,
"volume_molar": 18.02366867217257,
"formula_full": "Tb6 Np2",
"formula_reduced": "Tb3Np",
"formula_anonymous": "AB3",
"energy": -48.63119455,
"energy_per_atom": -6.07889931875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.63119455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6597651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.545000Z",
"spacegroup": 194
},
{
"id": "mp-647589",
"created_at": "2022-09-04T14:47:00.872692Z",
"structure_string": "La24 Ge44\n1.0\n14.366263 0.000000 0.000000\n0.000000 8.835906 0.000000\n0.000000 8.806682 12.980992\nLa Ge\n24 44\ndirect\n0.875464 0.715016 0.164764 La\n0.122481 0.963429 0.168346 La\n0.623288 0.867776 0.002399 La\n0.878479 0.548891 0.832516 La\n0.876026 0.205863 0.164599 La\n0.376026 0.794137 0.335401 La\n0.622481 0.036571 0.331654 La\n0.123288 0.132224 0.497601 La\n0.123974 0.794137 0.835401 La\n0.378479 0.451109 0.667484 La\n0.121521 0.451109 0.167484 La\n0.124536 0.284984 0.835236 La\n0.375464 0.624591 0.995697 La\n0.623974 0.205863 0.664599 La\n0.376712 0.132224 0.997601 La\n0.624536 0.715016 0.664764 La\n0.875464 0.375409 0.504303 La\n0.375464 0.284984 0.335236 La\n0.877519 0.036571 0.831654 La\n0.624536 0.375409 0.004303 La\n0.621521 0.548891 0.332516 La\n0.377519 0.963429 0.668346 La\n0.876712 0.867776 0.502399 La\n0.124536 0.624591 0.495697 La\n0.221698 0.581070 0.293574 Ge\n0.548243 0.117951 0.503452 Ge\n0.712355 0.975118 0.151105 Ge\n0.721698 0.418930 0.206426 Ge\n0.456781 0.522362 0.834728 Ge\n0.787645 0.975118 0.651105 Ge\n0.287645 0.024882 0.848895 Ge\n0.069838 0.705582 0.666365 Ge\n0.542868 0.626651 0.501611 Ge\n0.785696 0.610920 0.015363 Ge\n0.037339 0.210613 0.666954 Ge\n0.048243 0.882049 0.996548 Ge\n0.038130 0.060041 0.333546 Ge\n0.457132 0.373349 0.498389 Ge\n0.209769 0.209662 0.666348 Ge\n0.543219 0.477638 0.165272 Ge\n0.714304 0.610920 0.515363 Ge\n0.212355 0.024882 0.348895 Ge\n0.214304 0.389080 0.984637 Ge\n0.278302 0.581070 0.793574 Ge\n0.709769 0.790338 0.833652 Ge\n0.461870 0.060041 0.833546 Ge\n0.930162 0.294418 0.333635 Ge\n0.276532 0.835397 0.540509 Ge\n0.451757 0.882049 0.496548 Ge\n0.223468 0.835397 0.040509 Ge\n0.537339 0.789387 0.833046 Ge\n0.285696 0.389080 0.484637 Ge\n0.951757 0.117951 0.003452 Ge\n0.962661 0.789387 0.333046 Ge\n0.043219 0.522362 0.334728 Ge\n0.957132 0.626651 0.001611 Ge\n0.569838 0.294418 0.833635 Ge\n0.776532 0.164603 0.959491 Ge\n0.430162 0.705582 0.166365 Ge\n0.790231 0.790338 0.333652 Ge\n0.778302 0.418930 0.706426 Ge\n0.290231 0.209662 0.166348 Ge\n0.538130 0.939959 0.166454 Ge\n0.723468 0.164603 0.459491 Ge\n0.961870 0.939959 0.666454 Ge\n0.462661 0.210613 0.166954 Ge\n0.956781 0.477638 0.665272 Ge\n0.042868 0.373349 0.998389 Ge\n",
"nsites": 68,
"nelements": 2,
"elements": [
"La",
"Ge"
],
"chemical_system": "Ge-La",
"density": 6.580399580156838,
"density_atomic": 0.04126730717768079,
"volume": 1647.7934871596722,
"volume_molar": 14.593006357480586,
"formula_full": "La24 Ge44",
"formula_reduced": "La6Ge11",
"formula_anonymous": "A6B11",
"energy": -367.55647547,
"energy_per_atom": -5.40524228632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.55647547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.547000Z",
"spacegroup": 14
},
{
"id": "mp-1095320",
"created_at": "2022-09-04T14:47:08.370186Z",
"structure_string": "Lu3 B3 Pt6\n1.0\n2.646287 -4.583503 0.000000\n2.646287 4.583503 0.000000\n0.000000 0.000000 7.931405\nLu B Pt\n3 3 6\ndirect\n0.500000 0.500000 0.833333 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.166667 Lu\n0.500000 0.500000 0.333333 B\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.666667 B\n0.151687 0.848313 0.833333 Pt\n0.151687 0.303374 0.500000 Pt\n0.696626 0.848313 0.166667 Pt\n0.848313 0.151687 0.833333 Pt\n0.848313 0.696626 0.500000 Pt\n0.303374 0.151687 0.166667 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"B",
"Pt"
],
"chemical_system": "B-Lu-Pt",
"density": 14.912056239769576,
"density_atomic": 0.06236869548739815,
"volume": 192.4042166702789,
"volume_molar": 9.655710630049652,
"formula_full": "Lu3 B3 Pt6",
"formula_reduced": "LuBPt2",
"formula_anonymous": "ABC2",
"energy": -82.13532377,
"energy_per_atom": -6.844610314166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.13532377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0211495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.548000Z",
"spacegroup": 180
},
{
"id": "mp-1038596",
"created_at": "2022-09-04T14:47:11.639443Z",
"structure_string": "Hf1 Mg30 Cr1 O32\n1.0\n8.609302 0.000000 0.000000\n0.000000 8.609302 0.000000\n0.000000 0.000000 8.657337\nHf Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\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 0.255519 0.240890 Mg\n0.000000 0.255519 0.759110 Mg\n0.000000 0.744481 0.240890 Mg\n0.000000 0.744481 0.759110 Mg\n0.500000 0.250616 0.247937 Mg\n0.500000 0.250616 0.752063 Mg\n0.500000 0.749384 0.247937 Mg\n0.500000 0.749384 0.752063 Mg\n0.255519 0.000000 0.240890 Mg\n0.255519 0.000000 0.759110 Mg\n0.250616 0.500000 0.247937 Mg\n0.250616 0.500000 0.752063 Mg\n0.744481 0.000000 0.240890 Mg\n0.744481 0.000000 0.759110 Mg\n0.749384 0.500000 0.247937 Mg\n0.749384 0.500000 0.752063 Mg\n0.250509 0.250509 0.000000 Mg\n0.256173 0.256173 0.500000 Mg\n0.250509 0.749491 0.000000 Mg\n0.256173 0.743827 0.500000 Mg\n0.749491 0.250509 0.000000 Mg\n0.743827 0.256173 0.500000 Mg\n0.749491 0.749491 0.000000 Mg\n0.743827 0.743827 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n0.267414 0.000000 0.000000 O\n0.245769 0.000000 0.500000 O\n0.252453 0.500000 0.000000 O\n0.249210 0.500000 0.500000 O\n0.732586 0.000000 0.000000 O\n0.754231 0.000000 0.500000 O\n0.747547 0.500000 0.000000 O\n0.750790 0.500000 0.500000 O\n0.248905 0.248905 0.250975 O\n0.248905 0.248905 0.749025 O\n0.248905 0.751095 0.250975 O\n0.248905 0.751095 0.749025 O\n0.751095 0.248905 0.250975 O\n0.751095 0.248905 0.749025 O\n0.751095 0.751095 0.250975 O\n0.751095 0.751095 0.749025 O\n0.000000 0.000000 0.264741 O\n0.000000 0.000000 0.735259 O\n0.000000 0.500000 0.255163 O\n0.000000 0.500000 0.744837 O\n0.500000 0.000000 0.255163 O\n0.500000 0.000000 0.744837 O\n0.500000 0.500000 0.252006 O\n0.500000 0.500000 0.747994 O\n0.000000 0.267414 0.000000 O\n0.000000 0.245769 0.500000 O\n0.000000 0.732586 0.000000 O\n0.000000 0.754231 0.500000 O\n0.500000 0.252453 0.000000 O\n0.500000 0.249210 0.500000 O\n0.500000 0.747547 0.000000 O\n0.500000 0.750790 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Hf-Mg-O",
"density": 3.8082342606450927,
"density_atomic": 0.09973779571608751,
"volume": 641.6825190540774,
"volume_molar": 6.037972582773494,
"formula_full": "Hf1 Mg30 Cr1 O32",
"formula_reduced": "HfMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -415.26086547,
"energy_per_atom": -6.48845102296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.27786547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0930852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.549000Z",
"spacegroup": 123
},
{
"id": "mp-1219285",
"created_at": "2022-09-04T14:47:11.325488Z",
"structure_string": "Si1 Ni3\n1.0\n7.698259 -1.292804 0.000000\n7.698259 1.292804 0.000000\n7.481153 0.000000 2.228653\nSi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.254733 0.254733 0.254733 Ni\n0.500000 0.500000 0.500000 Ni\n0.745267 0.745267 0.745267 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Ni"
],
"chemical_system": "Ni-Si",
"density": 7.64247847064012,
"density_atomic": 0.09017005524702587,
"volume": 44.3606249218965,
"volume_molar": 6.6786481870306185,
"formula_full": "Si1 Ni3",
"formula_reduced": "SiNi3",
"formula_anonymous": "AB3",
"energy": -23.36441975,
"energy_per_atom": -5.8411049375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.43541975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.549000Z",
"spacegroup": 166
},
{
"id": "mp-1521082",
"created_at": "2022-09-04T14:47:03.106592Z",
"structure_string": "Ba2 Pr1 Se1 O6\n1.0\n0.000000 -4.296623 -4.296623\n4.296623 0.000000 -4.296623\n4.296623 -4.296623 0.000000\nBa Pr Se O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Se\n0.728908 0.271092 0.271092 O\n0.271092 0.728908 0.728908 O\n0.728908 0.271092 0.728908 O\n0.271092 0.728908 0.271092 O\n0.728908 0.728908 0.271092 O\n0.271092 0.271092 0.728908 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Se",
"O"
],
"chemical_system": "Ba-O-Pr-Se",
"density": 6.181167778560919,
"density_atomic": 0.06303594350170014,
"volume": 158.63964976950476,
"volume_molar": 9.553503010290592,
"formula_full": "Ba2 Pr1 Se1 O6",
"formula_reduced": "Ba2PrSeO6",
"formula_anonymous": "ABC2D6",
"energy": -67.63917798,
"energy_per_atom": -6.763917798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.51717798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.553000Z",
"spacegroup": 225
},
{
"id": "mp-1233900",
"created_at": "2022-09-04T14:47:02.867364Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.908075 -0.114912 -3.361736\n-0.173247 6.273850 -0.037984\n4.941593 -0.181657 6.865377\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.048936 0.394308 0.304122 Sr\n0.980298 0.564086 0.745930 Sr\n0.447808 0.960799 0.242980 Sr\n0.503131 0.050972 0.730705 Sr\n0.001402 0.981541 0.505178 Sm\n0.462970 0.503826 0.992465 Sm\n0.864793 0.728269 0.159573 Mg\n0.976370 0.059451 0.979893 Ta\n0.513584 0.499724 0.503316 Ta\n0.900150 0.030900 0.226773 O\n0.097232 0.970044 0.767053 O\n0.629881 0.549704 0.263392 O\n0.404666 0.465309 0.729385 O\n0.163780 0.696501 0.066448 O\n0.786898 0.281994 0.932416 O\n0.327283 0.217525 0.452853 O\n0.706577 0.760611 0.566621 O\n0.273725 0.189190 0.048239 O\n0.718223 0.811721 0.962406 O\n0.251253 0.697589 0.468659 O\n0.784790 0.304684 0.539092 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Mg",
"Ta",
"O"
],
"chemical_system": "Mg-O-Sm-Sr-Ta",
"density": 6.473192881567171,
"density_atomic": 0.06658828219100803,
"volume": 315.3708026250271,
"volume_molar": 9.043844595248052,
"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
"formula_reduced": "Sr4Sm2MgTa2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.43321786,
"energy_per_atom": -7.973010374285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.18921786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.555000Z",
"spacegroup": 1
},
{
"id": "mp-1183804",
"created_at": "2022-09-04T14:47:10.189032Z",
"structure_string": "Dy1 Er1 Tl2\n1.0\n0.000000 3.795726 3.795726\n3.795726 0.000000 3.795726\n3.795726 3.795726 0.000000\nDy Er Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Er",
"Tl"
],
"chemical_system": "Dy-Er-Tl",
"density": 11.212438961083059,
"density_atomic": 0.036571723829145426,
"volume": 109.37411697318585,
"volume_molar": 16.466658197830757,
"formula_full": "Dy1 Er1 Tl2",
"formula_reduced": "DyErTl2",
"formula_anonymous": "ABC2",
"energy": -15.19878481,
"energy_per_atom": -3.7996962025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.19878481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.557000Z",
"spacegroup": 225
},
{
"id": "mp-10633",
"created_at": "2022-09-04T14:47:09.023608Z",
"structure_string": "Tm2 S4\n1.0\n0.000000 3.878470 3.878470\n3.878470 0.000000 3.878470\n3.878470 3.878470 0.000000\nTm S\n2 4\ndirect\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Tm\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.633509799566916,
"density_atomic": 0.05142093214522706,
"volume": 116.68399909698886,
"volume_molar": 11.711457783362995,
"formula_full": "Tm2 S4",
"formula_reduced": "TmS2",
"formula_anonymous": "AB2",
"energy": -27.33136198,
"energy_per_atom": -4.555226996666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.31936198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2288286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.557000Z",
"spacegroup": 227
}
]
}