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=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11567",
"results": [
{
"id": "mp-975656",
"created_at": "2022-09-04T14:39:09.489481Z",
"structure_string": "Pr2 Ni1 Ir1\n1.0\n0.000000 3.555850 3.555850\n3.555850 0.000000 3.555850\n3.555850 3.555850 0.000000\nPr Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Ir"
],
"chemical_system": "Ir-Ni-Pr",
"density": 9.837674599565817,
"density_atomic": 0.044483576602469446,
"volume": 89.92082708965324,
"volume_molar": 13.537896949737826,
"formula_full": "Pr2 Ni1 Ir1",
"formula_reduced": "Pr2NiIr",
"formula_anonymous": "ABC2",
"energy": -25.79033674,
"energy_per_atom": -6.447584185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.79033674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.685000Z",
"spacegroup": 225
},
{
"id": "mp-1043656",
"created_at": "2022-09-04T14:39:37.184672Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n5.952783 -3.566344 0.000000\n5.952783 3.566344 0.000000\n3.816167 0.000000 5.795800\nCa Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.282791 0.751050 0.751050 O\n0.248950 0.248950 0.717209 O\n0.717209 0.248950 0.248950 O\n0.248950 0.717209 0.248950 O\n0.271075 0.271075 0.271075 O\n0.728925 0.728925 0.728925 O\n0.751050 0.282791 0.751050 O\n0.751050 0.751050 0.282791 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.7747596420006895,
"density_atomic": 0.05282708939469887,
"volume": 246.08586520582625,
"volume_molar": 11.3997209178144,
"formula_full": "Ca1 Bi4 O8",
"formula_reduced": "Ca(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -78.27660680999999,
"energy_per_atom": -6.021277446923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.78060681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.685000Z",
"spacegroup": 166
},
{
"id": "mp-1246528",
"created_at": "2022-09-04T14:39:39.408238Z",
"structure_string": "Ca8 Sb4 N12\n1.0\n6.264187 0.055495 -0.006592\n-9.831535 5.093984 0.000000\n-0.369597 -0.713334 12.193652\nCa Sb N\n8 4 12\ndirect\n0.475161 0.036413 0.866344 Ca\n0.524839 0.561253 0.633656 Ca\n0.524839 0.963587 0.133656 Ca\n0.475161 0.438747 0.366344 Ca\n0.557848 0.902024 0.576662 Ca\n0.442152 0.344177 0.923338 Ca\n0.442152 0.097976 0.423338 Ca\n0.557848 0.655823 0.076662 Ca\n0.531449 0.259516 0.655737 Sb\n0.468551 0.728067 0.844263 Sb\n0.468551 0.740484 0.344263 Sb\n0.531449 0.271933 0.155737 Sb\n0.000000 0.595474 0.750000 N\n0.000000 0.404526 0.250000 N\n0.700441 0.177556 0.615977 N\n0.299559 0.477115 0.884023 N\n0.299559 0.822444 0.384023 N\n0.700441 0.522885 0.115977 N\n0.370782 0.077073 0.035467 N\n0.629218 0.706292 0.464533 N\n0.629218 0.922927 0.964533 N\n0.370782 0.293708 0.535467 N\n0.000000 0.958270 0.750000 N\n0.000000 0.041730 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"N"
],
"chemical_system": "Ca-N-Sb",
"density": 4.094779388747517,
"density_atomic": 0.06065360035363206,
"volume": 395.6896187542283,
"volume_molar": 9.928744089202912,
"formula_full": "Ca8 Sb4 N12",
"formula_reduced": "Ca2SbN3",
"formula_anonymous": "AB2C3",
"energy": -146.69730034,
"energy_per_atom": -6.112387514166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.36530034,
"band_gap": 1.2394999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.682000Z",
"spacegroup": 15
},
{
"id": "mp-1105082",
"created_at": "2022-09-04T14:39:12.960298Z",
"structure_string": "Tb1 Cr6 Ge6\n1.0\n-2.557959 -4.430515 0.000000\n-2.558626 4.430900 0.000000\n0.000000 0.000000 -8.327228\nTb Cr Ge\n1 6 6\ndirect\n0.999980 0.000000 0.000000 Tb\n0.499988 0.000000 0.250503 Cr\n0.499989 0.500001 0.250450 Cr\n0.999988 0.499999 0.250450 Cr\n0.499988 0.000000 0.749497 Cr\n0.499989 0.500001 0.749550 Cr\n0.999988 0.499999 0.749550 Cr\n0.333244 0.666522 0.000000 Ge\n0.666722 0.333478 0.000000 Ge\n0.333257 0.666556 0.500000 Ge\n0.666701 0.333444 0.500000 Ge\n0.999984 0.000000 0.346126 Ge\n0.999984 0.000000 0.653874 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Tb",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Tb",
"density": 7.9758885917680535,
"density_atomic": 0.06886358455456425,
"volume": 188.77901991435567,
"volume_molar": 8.745029465069946,
"formula_full": "Tb1 Cr6 Ge6",
"formula_reduced": "Tb(CrGe)6",
"formula_anonymous": "AB6C6",
"energy": -92.77352634,
"energy_per_atom": -7.136425103076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.77352634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0287002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.680000Z",
"spacegroup": 191
},
{
"id": "mp-1072629",
"created_at": "2022-09-04T14:39:44.023252Z",
"structure_string": "Pu1 B2 Ru3\n1.0\n2.783562 -4.821270 0.000000\n2.783562 4.821270 0.000000\n0.000000 0.000000 2.944011\nPu B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pu",
"B",
"Ru"
],
"chemical_system": "B-Pu-Ru",
"density": 11.953672162315614,
"density_atomic": 0.07593106194999782,
"volume": 79.01904498518833,
"volume_molar": 7.931063527026271,
"formula_full": "Pu1 B2 Ru3",
"formula_reduced": "PuB2Ru3",
"formula_anonymous": "AB2C3",
"energy": -56.69696544,
"energy_per_atom": -9.44949424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.69696544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5620563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.679000Z",
"spacegroup": 191
},
{
"id": "mp-1029537",
"created_at": "2022-09-04T14:39:13.402973Z",
"structure_string": "Ba6 Ru2 N6\n1.0\n8.265864 0.000215 0.000000\n-4.132745 7.157673 0.000000\n0.000000 0.000000 5.659966\nBa Ru N\n6 2 6\ndirect\n0.907048 0.636856 0.250000 Ba\n0.729901 0.092997 0.250000 Ba\n0.363030 0.270158 0.250000 Ba\n0.092952 0.363144 0.750000 Ba\n0.270099 0.907003 0.750000 Ba\n0.636970 0.729842 0.750000 Ba\n0.666749 0.333453 0.750000 Ru\n0.333251 0.666547 0.250000 Ru\n0.880785 0.567831 0.750000 N\n0.687095 0.119134 0.750000 N\n0.432125 0.312973 0.750000 N\n0.119215 0.432169 0.250000 N\n0.312905 0.880866 0.250000 N\n0.567875 0.687027 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"N"
],
"chemical_system": "Ba-N-Ru",
"density": 5.504872385969105,
"density_atomic": 0.04180686306658648,
"volume": 334.8732474307381,
"volume_molar": 14.404670234187234,
"formula_full": "Ba6 Ru2 N6",
"formula_reduced": "Ba3RuN3",
"formula_anonymous": "AB3C3",
"energy": -88.58711146,
"energy_per_atom": -6.327650818571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.42111146,
"band_gap": 0.6371000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.676998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.676000Z",
"spacegroup": 176
},
{
"id": "mp-560198",
"created_at": "2022-09-04T14:39:44.675582Z",
"structure_string": "Zn2 Te12 O26\n1.0\n7.125582 -5.161952 0.000000\n7.125582 5.161952 0.000000\n3.386133 0.000000 8.121192\nZn Te O\n2 12 26\ndirect\n0.742643 0.742643 0.742643 Zn\n0.257357 0.257357 0.257357 Zn\n0.012105 0.333761 0.940996 Te\n0.333761 0.940996 0.012105 Te\n0.987895 0.666239 0.059004 Te\n0.469191 0.175519 0.578693 Te\n0.059004 0.987895 0.666239 Te\n0.940996 0.012105 0.333761 Te\n0.666239 0.059004 0.987895 Te\n0.824481 0.421307 0.530809 Te\n0.421307 0.530809 0.824481 Te\n0.578693 0.469191 0.175519 Te\n0.530809 0.824481 0.421307 Te\n0.175519 0.578693 0.469191 Te\n0.701305 0.625296 0.385738 O\n0.614262 0.298695 0.374704 O\n0.087504 0.087504 0.087504 O\n0.625296 0.385738 0.701305 O\n0.696860 0.947006 0.200995 O\n0.455751 0.363694 0.115989 O\n0.897118 0.921756 0.602656 O\n0.397344 0.102882 0.078244 O\n0.636306 0.884011 0.544249 O\n0.115989 0.455751 0.363694 O\n0.921756 0.602656 0.897118 O\n0.385738 0.701305 0.625296 O\n0.303140 0.052994 0.799005 O\n0.544249 0.636306 0.884011 O\n0.884011 0.544249 0.636306 O\n0.912496 0.912496 0.912496 O\n0.374704 0.614262 0.298695 O\n0.298695 0.374704 0.614262 O\n0.200995 0.696860 0.947006 O\n0.363694 0.115989 0.455751 O\n0.078244 0.397344 0.102882 O\n0.052994 0.799005 0.303140 O\n0.602656 0.897118 0.921756 O\n0.947006 0.200995 0.696860 O\n0.799005 0.303140 0.052994 O\n0.102882 0.078244 0.397344 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zn",
"Te",
"O"
],
"chemical_system": "O-Te-Zn",
"density": 5.775785610654459,
"density_atomic": 0.06695390526779726,
"volume": 597.425943117298,
"volume_molar": 8.994457807820304,
"formula_full": "Zn2 Te12 O26",
"formula_reduced": "ZnTe6O13",
"formula_anonymous": "AB6C13",
"energy": -229.4700994,
"energy_per_atom": -5.736752485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.6080994,
"band_gap": 2.8740999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.672000Z",
"spacegroup": 148
},
{
"id": "mp-1100764",
"created_at": "2022-09-04T14:39:19.922438Z",
"structure_string": "Ni3 Ag1\n1.0\n-1.841233 1.841233 3.685645\n1.841233 -1.841233 3.685645\n1.841233 1.841233 -3.685645\nNi Ag\n3 1\ndirect\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"Ag"
],
"chemical_system": "Ag-Ni",
"density": 9.43403601969119,
"density_atomic": 0.08003298185885023,
"volume": 49.9793948331774,
"volume_molar": 7.524573769625276,
"formula_full": "Ni3 Ag1",
"formula_reduced": "Ni3Ag",
"formula_anonymous": "AB3",
"energy": -19.24012047,
"energy_per_atom": -4.8100301175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.24012047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3421464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.672000Z",
"spacegroup": 139
},
{
"id": "mp-1103229",
"created_at": "2022-09-04T14:39:05.235078Z",
"structure_string": "Li4 Sm3 Ge4\n1.0\n4.400980 0.000000 0.000000\n0.000000 6.787366 0.000000\n-2.200491 -3.393683 7.304562\nLi Sm Ge\n4 3 4\ndirect\n0.671158 0.981199 0.342315 Li\n0.328842 0.018801 0.657685 Li\n0.328842 0.638884 0.657685 Li\n0.671158 0.361116 0.342315 Li\n0.000000 0.000000 0.000000 Sm\n0.130273 0.630273 0.260545 Sm\n0.869727 0.369727 0.739455 Sm\n0.500000 0.687412 0.000000 Ge\n0.500000 0.312588 0.000000 Ge\n0.786670 0.786670 0.573340 Ge\n0.213330 0.213330 0.426660 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Sm",
"Ge"
],
"chemical_system": "Ge-Li-Sm",
"density": 5.855428659756747,
"density_atomic": 0.05041361517813406,
"volume": 218.1950245212932,
"volume_molar": 11.94546500726254,
"formula_full": "Li4 Sm3 Ge4",
"formula_reduced": "Li4Sm3Ge4",
"formula_anonymous": "A3B4C4",
"energy": -47.6846208,
"energy_per_atom": -4.334965527272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.6846208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.670000Z",
"spacegroup": 71
},
{
"id": "mp-16390",
"created_at": "2022-09-04T14:39:09.987042Z",
"structure_string": "Dy16 Mo16 O44\n1.0\n10.866795 0.000000 0.000000\n0.000000 16.124808 0.000000\n0.000000 0.000000 5.756258\nDy Mo O\n16 16 44\ndirect\n0.616374 0.576298 0.000000 Dy\n0.383626 0.423702 0.000000 Dy\n0.116374 0.923702 0.000000 Dy\n0.883626 0.076298 0.000000 Dy\n0.406155 0.737298 0.000000 Dy\n0.593845 0.262702 0.000000 Dy\n0.906155 0.762702 0.000000 Dy\n0.093845 0.237298 0.000000 Dy\n0.424552 0.598825 0.500000 Dy\n0.575448 0.401175 0.500000 Dy\n0.924552 0.901175 0.500000 Dy\n0.075448 0.098825 0.500000 Dy\n0.185248 0.778059 0.500000 Dy\n0.814752 0.221941 0.500000 Dy\n0.685248 0.721941 0.500000 Dy\n0.314752 0.278059 0.500000 Dy\n0.917072 0.559990 0.000000 Mo\n0.082928 0.440010 0.000000 Mo\n0.417072 0.940010 0.000000 Mo\n0.582928 0.059990 0.000000 Mo\n0.902571 0.571777 0.500000 Mo\n0.097429 0.428223 0.500000 Mo\n0.402571 0.928223 0.500000 Mo\n0.597429 0.071777 0.500000 Mo\n0.858661 0.410769 0.274371 Mo\n0.141339 0.589231 0.274371 Mo\n0.358661 0.089231 0.725629 Mo\n0.641339 0.910769 0.725629 Mo\n0.141339 0.589231 0.725629 Mo\n0.858661 0.410769 0.725629 Mo\n0.641339 0.910769 0.274371 Mo\n0.358661 0.089231 0.274371 Mo\n0.000000 0.000000 0.245447 O\n0.500000 0.500000 0.754553 O\n0.000000 0.000000 0.754553 O\n0.500000 0.500000 0.245447 O\n0.231490 0.523444 0.000000 O\n0.768510 0.476556 0.000000 O\n0.731490 0.976556 0.000000 O\n0.268510 0.023444 0.000000 O\n0.048417 0.654045 0.000000 O\n0.951583 0.345955 0.000000 O\n0.548417 0.845955 0.000000 O\n0.451583 0.154045 0.000000 O\n0.246827 0.512335 0.500000 O\n0.753173 0.487665 0.500000 O\n0.746827 0.987665 0.500000 O\n0.253173 0.012335 0.500000 O\n0.039186 0.666514 0.500000 O\n0.960814 0.333486 0.500000 O\n0.311163 0.861566 0.763135 O\n0.460814 0.166514 0.500000 O\n0.958424 0.171642 0.247478 O\n0.041576 0.828358 0.247478 O\n0.458424 0.328358 0.752522 O\n0.541576 0.671642 0.752522 O\n0.041576 0.828358 0.752522 O\n0.958424 0.171642 0.752522 O\n0.541576 0.671642 0.247478 O\n0.458424 0.328358 0.247478 O\n0.688837 0.138434 0.236865 O\n0.311163 0.861566 0.236865 O\n0.188837 0.361566 0.763135 O\n0.811163 0.638434 0.763135 O\n0.220211 0.177223 0.264449 O\n0.779789 0.822777 0.264449 O\n0.720211 0.322777 0.735551 O\n0.279789 0.677223 0.735551 O\n0.779789 0.822777 0.735551 O\n0.220211 0.177223 0.735551 O\n0.279789 0.677223 0.264449 O\n0.720211 0.322777 0.264449 O\n0.188837 0.361566 0.236865 O\n0.811163 0.638434 0.236865 O\n0.688837 0.138434 0.763135 O\n0.539186 0.833486 0.500000 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Dy",
"Mo",
"O"
],
"chemical_system": "Dy-Mo-O",
"density": 7.966538561200763,
"density_atomic": 0.07534896909071435,
"volume": 1008.6402099078734,
"volume_molar": 7.992333316133107,
"formula_full": "Dy16 Mo16 O44",
"formula_reduced": "Dy4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -666.3556012500001,
"energy_per_atom": -8.767836858552633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.89560125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9042953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.669000Z",
"spacegroup": 55
},
{
"id": "mp-771908",
"created_at": "2022-09-04T14:39:12.353146Z",
"structure_string": "Li8 Fe8 P8 O32 F8\n1.0\n6.322435 0.000000 0.000000\n0.000000 10.702292 0.000000\n0.000000 0.000000 12.892890\nLi Fe P O F\n8 8 8 32 8\ndirect\n0.952074 0.977917 0.104930 Li\n0.239190 0.229109 0.219675 Li\n0.739190 0.729109 0.280325 Li\n0.452074 0.477917 0.395070 Li\n0.547926 0.977917 0.604930 Li\n0.260810 0.229109 0.719675 Li\n0.760810 0.729109 0.780325 Li\n0.047926 0.477917 0.895070 Li\n0.998187 0.494955 0.113664 Fe\n0.247339 0.746611 0.248028 Fe\n0.747339 0.246611 0.251972 Fe\n0.498187 0.994955 0.386336 Fe\n0.501813 0.494955 0.613664 Fe\n0.252661 0.746611 0.748028 Fe\n0.752661 0.246611 0.751972 Fe\n0.001813 0.994955 0.886336 Fe\n0.834852 0.241431 0.002937 P\n0.501783 0.497351 0.187567 P\n0.001783 0.997351 0.312433 P\n0.334852 0.741431 0.497063 P\n0.665148 0.241431 0.502937 P\n0.998217 0.497351 0.687567 P\n0.498217 0.997351 0.812433 P\n0.165148 0.741431 0.997063 P\n0.030073 0.618194 0.998485 O\n0.988551 0.356563 0.008323 O\n0.296644 0.751810 0.097270 O\n0.692602 0.238084 0.100030 O\n0.303685 0.476848 0.122802 O\n0.694632 0.515996 0.118534 O\n0.975406 0.111513 0.236332 O\n0.029169 0.884041 0.235759 O\n0.529169 0.384041 0.264241 O\n0.475406 0.611513 0.263668 O\n0.194632 0.015996 0.381466 O\n0.803685 0.976848 0.377198 O\n0.192602 0.738084 0.399970 O\n0.796644 0.251810 0.402730 O\n0.488551 0.856563 0.491677 O\n0.530073 0.118194 0.501515 O\n0.469927 0.618194 0.498485 O\n0.511449 0.356563 0.508323 O\n0.203356 0.751810 0.597270 O\n0.807398 0.238084 0.600030 O\n0.196315 0.476848 0.622802 O\n0.805368 0.515996 0.618534 O\n0.524594 0.111513 0.736332 O\n0.470831 0.884041 0.735759 O\n0.970831 0.384041 0.764241 O\n0.024594 0.611513 0.763668 O\n0.305368 0.015996 0.881466 O\n0.696315 0.976848 0.877198 O\n0.307398 0.738084 0.899970 O\n0.703356 0.251810 0.902730 O\n0.011449 0.856563 0.991677 O\n0.969927 0.118194 0.001515 O\n0.999660 0.359041 0.228435 F\n0.995639 0.630812 0.230775 F\n0.495639 0.130812 0.269225 F\n0.499660 0.859041 0.271565 F\n0.500340 0.359041 0.728435 F\n0.504361 0.630812 0.730775 F\n0.004361 0.130812 0.769225 F\n0.000340 0.859041 0.771565 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P",
"density": 2.691542401584647,
"density_atomic": 0.07336155487143396,
"volume": 872.3915423025034,
"volume_molar": 8.208851039967453,
"formula_full": "Li8 Fe8 P8 O32 F8",
"formula_reduced": "LiFePO4F",
"formula_anonymous": "ABCDE4",
"energy": -461.06039301,
"energy_per_atom": -7.20406864078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.33239301,
"band_gap": 2.1839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.669000Z",
"spacegroup": 33
},
{
"id": "mp-28279",
"created_at": "2022-09-04T14:39:10.507669Z",
"structure_string": "Gd8 N4 Cl12\n1.0\n6.172033 0.000000 0.000000\n0.000000 6.775078 0.000000\n0.000000 0.000000 13.152266\nGd N Cl\n8 4 12\ndirect\n0.992407 0.327636 0.408174 Gd\n0.492407 0.172364 0.091826 Gd\n0.507593 0.327636 0.591826 Gd\n0.007593 0.172364 0.908174 Gd\n0.007593 0.672364 0.591826 Gd\n0.507593 0.827636 0.908174 Gd\n0.492407 0.672364 0.408174 Gd\n0.992407 0.827636 0.091826 Gd\n0.750000 0.509991 0.500000 N\n0.250000 0.990009 0.000000 N\n0.250000 0.490009 0.500000 N\n0.750000 0.009991 0.000000 N\n0.110768 0.134794 0.220571 Cl\n0.610768 0.365206 0.279429 Cl\n0.389232 0.134794 0.779429 Cl\n0.889232 0.365206 0.720571 Cl\n0.750000 0.502617 0.000000 Cl\n0.250000 0.997383 0.500000 Cl\n0.250000 0.497383 0.000000 Cl\n0.750000 0.002617 0.500000 Cl\n0.110768 0.634794 0.279429 Cl\n0.610768 0.865206 0.220571 Cl\n0.389232 0.634794 0.720571 Cl\n0.889232 0.865206 0.779429 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"N",
"Cl"
],
"chemical_system": "Cl-Gd-N",
"density": 5.251956498055891,
"density_atomic": 0.043638329683328723,
"volume": 549.9752207328135,
"volume_molar": 13.800117474021139,
"formula_full": "Gd8 N4 Cl12",
"formula_reduced": "Gd2NCl3",
"formula_anonymous": "AB2C3",
"energy": -227.6885816,
"energy_per_atom": -9.487024233333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.8765816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.668000Z",
"spacegroup": 60
}
]
}