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_theoretical&page=1751",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=1749",
"results": [
{
"id": "mp-20791",
"created_at": "2022-09-04T14:39:11.045839Z",
"structure_string": "Mn2 V2 As2\n1.0\n3.666664 0.000000 0.000000\n0.000000 3.666664 0.000000\n0.000000 0.000000 6.476643\nMn V As\n2 2 2\ndirect\n0.500000 0.000000 0.338950 Mn\n0.000000 0.500000 0.661050 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.721866 As\n0.000000 0.500000 0.278134 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"V",
"As"
],
"chemical_system": "As-Mn-V",
"density": 6.895854374450807,
"density_atomic": 0.06890632089374593,
"volume": 87.07474034569405,
"volume_molar": 8.739605716703679,
"formula_full": "Mn2 V2 As2",
"formula_reduced": "MnVAs",
"formula_anonymous": "ABC",
"energy": -47.30725861,
"energy_per_atom": -7.884543101666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.30725861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2521158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.441000Z",
"spacegroup": 129
},
{
"id": "mp-11255",
"created_at": "2022-09-04T14:39:07.548558Z",
"structure_string": "Pr1 Au1\n1.0\n3.749867 0.000000 0.000000\n0.000000 3.749867 0.000000\n0.000000 0.000000 3.749867\nPr Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pr",
"Au"
],
"chemical_system": "Au-Pr",
"density": 10.640365806109546,
"density_atomic": 0.03792996153069996,
"volume": 52.728764261498895,
"volume_molar": 15.87700202418019,
"formula_full": "Pr1 Au1",
"formula_reduced": "PrAu",
"formula_anonymous": "AB",
"energy": -9.52816996,
"energy_per_atom": -4.76408498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.52816996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.341000Z",
"spacegroup": 221
},
{
"id": "mp-976397",
"created_at": "2022-09-04T14:39:07.557774Z",
"structure_string": "Ho3 In4 Co2\n1.0\n4.058342 -7.029254 0.000000\n4.058342 7.029254 0.000000\n0.000000 0.000000 3.533608\nHo In Co\n3 4 2\ndirect\n0.258596 0.003640 0.500000 Ho\n0.996360 0.254956 0.500000 Ho\n0.745044 0.741404 0.500000 Ho\n0.666667 0.333333 0.500000 In\n0.043873 0.628837 0.000000 In\n0.371163 0.415036 0.000000 In\n0.584964 0.956127 0.000000 In\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"In",
"Co"
],
"chemical_system": "Co-Ho-In",
"density": 8.82894914553218,
"density_atomic": 0.04464124159123508,
"volume": 201.6072958366613,
"volume_molar": 13.49008348634818,
"formula_full": "Ho3 In4 Co2",
"formula_reduced": "Ho3(In2Co)2",
"formula_anonymous": "A2B3C4",
"energy": -40.99259353,
"energy_per_atom": -4.554732614444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.99259353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1638992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.989000Z",
"spacegroup": 174
},
{
"id": "mp-1203980",
"created_at": "2022-09-04T14:39:10.062117Z",
"structure_string": "Lu11 Ni60 C6\n1.0\n-6.169280 6.169280 6.169280\n6.169280 -6.169280 6.169280\n6.169280 6.169280 -6.169280\nLu Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.336862 Lu\n0.000000 0.336862 0.000000 Lu\n0.336862 0.000000 0.000000 Lu\n0.663138 0.663138 0.663138 Lu\n0.000000 0.000000 0.663138 Lu\n0.000000 0.663138 0.000000 Lu\n0.663138 0.000000 0.000000 Lu\n0.336862 0.336862 0.336862 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.000000 0.767408 0.419376 Ni\n0.232592 0.232592 0.651968 Ni\n0.767408 0.000000 0.419376 Ni\n0.000000 0.419376 0.767408 Ni\n0.767408 0.419376 0.000000 Ni\n0.232592 0.651968 0.232592 Ni\n0.651968 0.232592 0.232592 Ni\n0.419376 0.767408 0.000000 Ni\n0.419376 0.000000 0.767408 Ni\n0.348032 0.580623 0.580623 Ni\n0.580623 0.580623 0.348032 Ni\n0.580623 0.348032 0.580623 Ni\n0.000000 0.232592 0.580623 Ni\n0.767408 0.767408 0.348032 Ni\n0.232592 0.000000 0.580623 Ni\n0.000000 0.580623 0.232592 Ni\n0.232592 0.580623 0.000000 Ni\n0.767408 0.348032 0.767408 Ni\n0.348032 0.767408 0.767408 Ni\n0.580623 0.232592 0.000000 Ni\n0.580623 0.000000 0.232592 Ni\n0.651968 0.419376 0.419376 Ni\n0.419376 0.419376 0.651968 Ni\n0.419376 0.651968 0.419376 Ni\n0.148602 0.317236 0.465837 Ni\n0.682764 0.831366 0.148602 Ni\n0.168634 0.851398 0.317236 Ni\n0.851398 0.168634 0.317236 Ni\n0.317236 0.148602 0.465837 Ni\n0.831366 0.682764 0.148602 Ni\n0.851398 0.317236 0.168634 Ni\n0.317236 0.465837 0.148602 Ni\n0.831366 0.148602 0.682764 Ni\n0.148602 0.465837 0.317236 Ni\n0.682764 0.148602 0.831366 Ni\n0.168634 0.317236 0.851398 Ni\n0.148602 0.682764 0.831366 Ni\n0.317236 0.168634 0.851398 Ni\n0.465837 0.148602 0.317236 Ni\n0.148602 0.831366 0.682764 Ni\n0.317236 0.851398 0.168634 Ni\n0.465837 0.317236 0.148602 Ni\n0.851398 0.682764 0.534163 Ni\n0.682764 0.534163 0.851398 Ni\n0.534163 0.851398 0.682764 Ni\n0.851398 0.534163 0.682764 Ni\n0.682764 0.851398 0.534163 Ni\n0.534163 0.682764 0.851398 Ni\n0.855399 0.855399 0.000000 Ni\n0.144601 0.000000 0.144601 Ni\n0.000000 0.144601 0.144601 Ni\n0.144601 0.144601 0.000000 Ni\n0.855399 0.000000 0.855399 Ni\n0.000000 0.855399 0.855399 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.706247 0.706247 0.000000 C\n0.293753 0.000000 0.293753 C\n0.000000 0.293753 0.293753 C\n0.293753 0.293753 0.000000 C\n0.706247 0.000000 0.706247 C\n0.000000 0.706247 0.706247 C\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"C"
],
"chemical_system": "C-Lu-Ni",
"density": 9.756439985521007,
"density_atomic": 0.08198365740226772,
"volume": 939.2115750848428,
"volume_molar": 7.345538063093808,
"formula_full": "Lu11 Ni60 C6",
"formula_reduced": "Lu11(Ni10C)6",
"formula_anonymous": "A6B11C60",
"energy": -474.42009659,
"energy_per_atom": -6.161299955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.42009659,
"band_gap": 0.0259,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.4396425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.336000Z",
"spacegroup": 229
},
{
"id": "mp-15600",
"created_at": "2022-09-04T14:39:10.052143Z",
"structure_string": "K8 Ca8 S12 O48\n1.0\n10.427200 0.000000 0.000000\n0.000000 10.565217 0.000000\n0.000000 0.000000 10.639885\nK Ca S O\n8 8 12 48\ndirect\n0.309231 0.671399 0.184579 K\n0.190769 0.328601 0.684579 K\n0.440201 0.972287 0.564387 K\n0.690769 0.171399 0.315421 K\n0.059799 0.027713 0.064387 K\n0.559799 0.472287 0.935613 K\n0.940201 0.527713 0.435613 K\n0.809231 0.828601 0.815421 K\n0.331392 0.309146 0.342325 Ca\n0.831392 0.190854 0.657675 Ca\n0.668608 0.809146 0.157675 Ca\n0.168608 0.690854 0.842325 Ca\n0.577058 0.605793 0.592153 Ca\n0.422942 0.105793 0.907847 Ca\n0.922942 0.394207 0.092153 Ca\n0.077058 0.894207 0.407847 Ca\n0.132191 0.001281 0.718124 S\n0.632191 0.498719 0.281876 S\n0.867809 0.501281 0.781876 S\n0.367809 0.998719 0.218124 S\n0.251523 0.610746 0.508019 S\n0.751523 0.889254 0.491981 S\n0.748477 0.110746 0.991981 S\n0.248477 0.389254 0.008019 S\n0.477804 0.787876 0.871936 S\n0.022196 0.212124 0.371936 S\n0.522196 0.287876 0.628064 S\n0.977804 0.712124 0.128064 S\n0.081354 0.899416 0.801939 O\n0.581354 0.600584 0.198061 O\n0.918646 0.399416 0.698061 O\n0.418646 0.100584 0.301939 O\n0.241091 0.067715 0.780586 O\n0.741091 0.432285 0.219414 O\n0.758909 0.567715 0.719414 O\n0.258909 0.932285 0.280586 O\n0.029706 0.094991 0.691757 O\n0.529706 0.405009 0.308243 O\n0.970294 0.594991 0.808243 O\n0.470294 0.905009 0.191757 O\n0.179168 0.943475 0.598639 O\n0.679168 0.556525 0.401361 O\n0.820832 0.443475 0.901361 O\n0.320832 0.056525 0.098639 O\n0.383427 0.661732 0.490972 O\n0.883427 0.838268 0.509028 O\n0.159453 0.690734 0.435708 O\n0.616573 0.161732 0.009028 O\n0.243178 0.479287 0.456851 O\n0.743178 0.020713 0.543149 O\n0.756822 0.979287 0.043149 O\n0.256822 0.520713 0.956851 O\n0.214106 0.607163 0.642758 O\n0.714106 0.892837 0.357242 O\n0.785894 0.107163 0.857242 O\n0.285894 0.392837 0.142758 O\n0.024777 0.303952 0.266121 O\n0.524777 0.196048 0.733879 O\n0.975223 0.803952 0.233879 O\n0.475223 0.696048 0.766121 O\n0.989570 0.083059 0.324503 O\n0.489570 0.416941 0.675497 O\n0.010430 0.583059 0.175497 O\n0.510430 0.916941 0.824503 O\n0.922559 0.254018 0.463468 O\n0.422559 0.245982 0.536532 O\n0.077441 0.754018 0.036532 O\n0.577441 0.745982 0.963468 O\n0.150865 0.209269 0.432708 O\n0.650865 0.290731 0.567292 O\n0.849135 0.709269 0.067292 O\n0.349135 0.790731 0.932708 O\n0.340547 0.309266 0.935708 O\n0.840547 0.190734 0.064292 O\n0.659453 0.809266 0.564292 O\n0.116573 0.338268 0.990972 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Ca",
"S",
"O"
],
"chemical_system": "Ca-K-O-S",
"density": 2.5303860622661976,
"density_atomic": 0.06483813781197156,
"volume": 1172.1496416260052,
"volume_molar": 9.287960702178104,
"formula_full": "K8 Ca8 S12 O48",
"formula_reduced": "K2Ca2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -504.45828488000006,
"energy_per_atom": -6.637609011578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.48228488,
"band_gap": 5.6275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.074000Z",
"spacegroup": 19
},
{
"id": "mp-11438",
"created_at": "2022-09-04T14:39:07.567307Z",
"structure_string": "Sc1 Ga6 Fe6\n1.0\n-2.496677 4.215819 4.299126\n2.496677 -4.215819 4.299126\n2.496677 4.215819 -4.299126\nSc Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.326554 0.000000 0.326554 Ga\n0.340610 0.340610 0.000000 Ga\n0.659390 0.659390 0.000000 Ga\n0.823362 0.323362 0.500000 Ga\n0.176638 0.676638 0.500000 Ga\n0.673446 0.000000 0.673446 Ga\n0.756276 0.500000 0.256276 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.243724 0.500000 0.743724 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Sc",
"density": 7.324289682023164,
"density_atomic": 0.07182222745762393,
"volume": 181.00246205354983,
"volume_molar": 8.384786956869505,
"formula_full": "Sc1 Ga6 Fe6",
"formula_reduced": "Sc(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -79.48143934,
"energy_per_atom": -6.113956872307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.48143934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9148641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.394000Z",
"spacegroup": 71
},
{
"id": "mp-1198040",
"created_at": "2022-09-04T14:39:07.571490Z",
"structure_string": "Er20 Pb16\n1.0\n-8.138910 0.000000 0.000000\n0.000000 0.000000 -8.195404\n0.000000 -15.572827 0.000000\nEr Pb\n20 16\ndirect\n0.377624 0.840121 0.879844 Er\n0.877624 0.659879 0.620156 Er\n0.622376 0.159879 0.379844 Er\n0.122376 0.340121 0.120156 Er\n0.622376 0.159879 0.120156 Er\n0.122376 0.340121 0.379844 Er\n0.377624 0.840121 0.620156 Er\n0.877624 0.659879 0.879844 Er\n0.534389 0.322806 0.899947 Er\n0.034389 0.177194 0.600053 Er\n0.465611 0.677194 0.399947 Er\n0.965611 0.822806 0.100053 Er\n0.465611 0.677194 0.100053 Er\n0.965611 0.822806 0.399947 Er\n0.534389 0.322806 0.600053 Er\n0.034389 0.177194 0.899947 Er\n0.208592 0.503695 0.750000 Er\n0.708592 0.996305 0.750000 Er\n0.791408 0.496305 0.250000 Er\n0.291408 0.003695 0.250000 Er\n0.280571 0.031814 0.042278 Pb\n0.780571 0.468186 0.457722 Pb\n0.719429 0.968186 0.542278 Pb\n0.219429 0.531814 0.957722 Pb\n0.719429 0.968186 0.957722 Pb\n0.219429 0.531814 0.542278 Pb\n0.280571 0.031814 0.457722 Pb\n0.780571 0.468186 0.042278 Pb\n0.571580 0.627340 0.750000 Pb\n0.071580 0.872660 0.750000 Pb\n0.428420 0.372660 0.250000 Pb\n0.928420 0.127340 0.250000 Pb\n0.345658 0.151472 0.750000 Pb\n0.845658 0.348528 0.750000 Pb\n0.654342 0.848528 0.250000 Pb\n0.154342 0.651472 0.250000 Pb\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Er",
"Pb"
],
"chemical_system": "Er-Pb",
"density": 10.647411354479983,
"density_atomic": 0.03465759547389991,
"volume": 1038.7333427995902,
"volume_molar": 17.37610667345685,
"formula_full": "Er20 Pb16",
"formula_reduced": "Er5Pb4",
"formula_anonymous": "A4B5",
"energy": -168.59129575,
"energy_per_atom": -4.683091548611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.59129575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2763161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.649000Z",
"spacegroup": 62
},
{
"id": "mp-689312",
"created_at": "2022-09-04T14:39:07.144887Z",
"structure_string": "Li4 W4 O14\n1.0\n5.261810 0.000000 0.000000\n0.598705 6.907395 0.000000\n2.057875 2.787527 7.986537\nLi W O\n4 4 14\ndirect\n0.865299 0.557605 0.751056 Li\n0.593031 0.227862 0.359433 Li\n0.134701 0.442395 0.248944 Li\n0.406969 0.772138 0.640567 Li\n0.302644 0.038400 0.164487 W\n0.209442 0.243951 0.687213 W\n0.790558 0.756049 0.312787 W\n0.697356 0.961600 0.835513 W\n0.852495 0.252201 0.796688 O\n0.147505 0.747799 0.203312 O\n0.726005 0.507568 0.309404 O\n0.273995 0.492432 0.690596 O\n0.051498 0.927164 0.748841 O\n0.948502 0.072836 0.251159 O\n0.805681 0.701386 0.527098 O\n0.669905 0.909805 0.076527 O\n0.443675 0.902032 0.363494 O\n0.405088 0.286764 0.144541 O\n0.556325 0.097968 0.636506 O\n0.330095 0.090195 0.923473 O\n0.194319 0.298614 0.472902 O\n0.594912 0.713236 0.855459 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"W",
"O"
],
"chemical_system": "Li-O-W",
"density": 5.646887700002883,
"density_atomic": 0.07579049071211126,
"volume": 290.27388255825633,
"volume_molar": 7.945773544170585,
"formula_full": "Li4 W4 O14",
"formula_reduced": "Li2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -178.05868129,
"energy_per_atom": -8.093576422272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.68868129,
"band_gap": 3.3027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.173000Z",
"spacegroup": 2
},
{
"id": "mp-706302",
"created_at": "2022-09-04T14:39:11.083435Z",
"structure_string": "Al16 P16 H32 O88\n1.0\n9.868007 0.000000 0.000000\n0.000000 9.876240 0.000000\n0.000000 0.000000 19.544133\nAl P H O\n16 16 32 88\ndirect\n0.823325 0.914145 0.949272 Al\n0.176675 0.585855 0.449272 Al\n0.676675 0.414145 0.050728 Al\n0.323325 0.085855 0.550728 Al\n0.176675 0.085855 0.050728 Al\n0.823325 0.414145 0.550728 Al\n0.323325 0.585855 0.949272 Al\n0.676675 0.914145 0.449272 Al\n0.648529 0.666934 0.782915 Al\n0.351471 0.833066 0.282915 Al\n0.851471 0.166934 0.217085 Al\n0.148529 0.333066 0.717085 Al\n0.351471 0.333066 0.217085 Al\n0.648529 0.166934 0.717085 Al\n0.148529 0.833066 0.782915 Al\n0.851471 0.666934 0.282915 Al\n0.634599 0.659224 0.948514 P\n0.365401 0.840776 0.448514 P\n0.865401 0.159224 0.051486 P\n0.134599 0.340776 0.551486 P\n0.365401 0.340776 0.051486 P\n0.634599 0.159224 0.551486 P\n0.134599 0.840776 0.948514 P\n0.865401 0.659224 0.448514 P\n0.840500 0.932474 0.790287 P\n0.159500 0.567526 0.290287 P\n0.659500 0.432474 0.209713 P\n0.340500 0.067526 0.709713 P\n0.159500 0.067526 0.209713 P\n0.840500 0.432474 0.709713 P\n0.340500 0.567526 0.790287 P\n0.659500 0.932474 0.290287 P\n0.546259 0.685771 0.656619 H\n0.453741 0.814229 0.156619 H\n0.953741 0.185771 0.343381 H\n0.046259 0.314229 0.843381 H\n0.453741 0.314229 0.343381 H\n0.546259 0.185771 0.843381 H\n0.046259 0.814229 0.656619 H\n0.953741 0.685771 0.156619 H\n0.695455 0.755156 0.655102 H\n0.304545 0.744844 0.155102 H\n0.804545 0.255156 0.344898 H\n0.195455 0.244844 0.844898 H\n0.304545 0.244844 0.344898 H\n0.695455 0.255156 0.844898 H\n0.195455 0.744844 0.655102 H\n0.804545 0.755156 0.155102 H\n0.545963 0.909043 0.777632 H\n0.454037 0.590957 0.277632 H\n0.954037 0.409043 0.222368 H\n0.045963 0.090957 0.722368 H\n0.454037 0.090957 0.222368 H\n0.545963 0.409043 0.722368 H\n0.045963 0.590957 0.777632 H\n0.954037 0.909043 0.277632 H\n0.437415 0.803156 0.801576 H\n0.562585 0.696844 0.301576 H\n0.062585 0.303156 0.198424 H\n0.937415 0.196844 0.698424 H\n0.562585 0.196844 0.198424 H\n0.437415 0.303156 0.698424 H\n0.937415 0.696844 0.801576 H\n0.062585 0.803156 0.301576 H\n0.669083 0.622458 0.874728 O\n0.330917 0.877542 0.374728 O\n0.830917 0.122458 0.125272 O\n0.169083 0.377542 0.625272 O\n0.330917 0.377542 0.125272 O\n0.669083 0.122458 0.625272 O\n0.169083 0.877542 0.874728 O\n0.830917 0.622458 0.374728 O\n0.980266 0.833387 0.961055 O\n0.019734 0.666613 0.461055 O\n0.519734 0.333387 0.038945 O\n0.480266 0.166613 0.538945 O\n0.019734 0.166613 0.038945 O\n0.980266 0.333387 0.538945 O\n0.480266 0.666613 0.961055 O\n0.519734 0.833387 0.461055 O\n0.697064 0.553265 0.997034 O\n0.302936 0.946735 0.497034 O\n0.802936 0.053265 0.002966 O\n0.197064 0.446735 0.502966 O\n0.302936 0.446735 0.002966 O\n0.697064 0.053265 0.502966 O\n0.197064 0.946735 0.997034 O\n0.802936 0.553265 0.497034 O\n0.693535 0.799240 0.968157 O\n0.306465 0.700760 0.468157 O\n0.806465 0.299240 0.031843 O\n0.193535 0.200760 0.531843 O\n0.306465 0.200760 0.031843 O\n0.693535 0.299240 0.531843 O\n0.193535 0.700760 0.968157 O\n0.806465 0.799240 0.468157 O\n0.993231 0.942405 0.773065 O\n0.006769 0.557595 0.273065 O\n0.506769 0.442405 0.226935 O\n0.493231 0.057595 0.726935 O\n0.006769 0.057595 0.226935 O\n0.993231 0.442405 0.726935 O\n0.493231 0.557595 0.773065 O\n0.506769 0.942405 0.273065 O\n0.815379 0.977136 0.865360 O\n0.184621 0.522864 0.365360 O\n0.684621 0.477136 0.134640 O\n0.315379 0.022864 0.634640 O\n0.184621 0.022864 0.134640 O\n0.815379 0.477136 0.634640 O\n0.315379 0.522864 0.865360 O\n0.684621 0.977136 0.365360 O\n0.800177 0.780985 0.782317 O\n0.199823 0.719015 0.282317 O\n0.699823 0.280985 0.217683 O\n0.300177 0.219015 0.717683 O\n0.199823 0.219015 0.217683 O\n0.800177 0.280985 0.717683 O\n0.300177 0.719015 0.782317 O\n0.699823 0.780985 0.282317 O\n0.757952 0.521360 0.757573 O\n0.242048 0.978640 0.257573 O\n0.742048 0.021360 0.242427 O\n0.257952 0.478640 0.742427 O\n0.242048 0.478640 0.242427 O\n0.757952 0.021360 0.742427 O\n0.257952 0.978640 0.757573 O\n0.742048 0.521360 0.257573 O\n0.621352 0.721270 0.684529 O\n0.378648 0.778730 0.184529 O\n0.878648 0.221270 0.315471 O\n0.121352 0.278730 0.815471 O\n0.378648 0.278730 0.315471 O\n0.621352 0.221270 0.815471 O\n0.121352 0.778730 0.684529 O\n0.878648 0.721270 0.184529 O\n0.536516 0.826173 0.805758 O\n0.463484 0.673827 0.305758 O\n0.963484 0.326173 0.194242 O\n0.036516 0.173827 0.694242 O\n0.463484 0.173827 0.194242 O\n0.536516 0.326173 0.694242 O\n0.036516 0.673827 0.805758 O\n0.963484 0.826173 0.305758 O\n0.860287 0.840137 0.623416 O\n0.139713 0.659863 0.123416 O\n0.639713 0.340137 0.376584 O\n0.360287 0.159863 0.876584 O\n0.139713 0.159863 0.376584 O\n0.860287 0.340137 0.876584 O\n0.360287 0.659863 0.623416 O\n0.639713 0.840137 0.123416 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.0639493723149576,
"density_atomic": 0.07980058858527148,
"volume": 1904.7478558078471,
"volume_molar": 7.546486644725683,
"formula_full": "Al16 P16 H32 O88",
"formula_reduced": "Al2P2H4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -1026.6302424,
"energy_per_atom": -6.754146331578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -966.1742424,
"band_gap": 0.3152,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0817776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.472000Z",
"spacegroup": 61
},
{
"id": "mp-21695",
"created_at": "2022-09-04T14:39:11.306435Z",
"structure_string": "Ce2 Ni24 B12\n1.0\n3.684114 -4.784501 0.000000\n3.684114 4.784501 0.000000\n0.000000 0.000000 10.983642\nCe Ni B\n2 24 12\ndirect\n0.831957 0.831957 0.497041 Ce\n0.168043 0.168043 0.997041 Ce\n0.145885 0.879571 0.755268 Ni\n0.120429 0.854115 0.255268 Ni\n0.342283 0.730564 0.067859 Ni\n0.657717 0.269436 0.567859 Ni\n0.269436 0.657717 0.567859 Ni\n0.879571 0.145885 0.755268 Ni\n0.630212 0.994743 0.937165 Ni\n0.369788 0.005257 0.437165 Ni\n0.005257 0.369788 0.437165 Ni\n0.994743 0.630212 0.937165 Ni\n0.528269 0.788696 0.276631 Ni\n0.471731 0.211304 0.776631 Ni\n0.211304 0.471731 0.776631 Ni\n0.788696 0.528269 0.276631 Ni\n0.196209 0.457831 0.233927 Ni\n0.803791 0.542169 0.733927 Ni\n0.542169 0.803791 0.733927 Ni\n0.457831 0.196209 0.233927 Ni\n0.218817 0.218817 0.597864 Ni\n0.781183 0.781183 0.097864 Ni\n0.436089 0.436089 0.418724 Ni\n0.563911 0.563911 0.918724 Ni\n0.730564 0.342283 0.067859 Ni\n0.854115 0.120429 0.255268 Ni\n0.013343 0.600978 0.122516 B\n0.986657 0.399022 0.622516 B\n0.244874 0.675330 0.385654 B\n0.755126 0.324670 0.885654 B\n0.324670 0.755126 0.885654 B\n0.675330 0.244874 0.385654 B\n0.487156 0.487156 0.655541 B\n0.512844 0.512844 0.155541 B\n0.836638 0.836638 0.835794 B\n0.163362 0.163362 0.335794 B\n0.399022 0.986657 0.622516 B\n0.600978 0.013343 0.122516 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"B"
],
"chemical_system": "B-Ce-Ni",
"density": 7.79904716366781,
"density_atomic": 0.09813807202228175,
"volume": 387.2095631894245,
"volume_molar": 6.136396034591654,
"formula_full": "Ce2 Ni24 B12",
"formula_reduced": "Ce(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -245.60711085,
"energy_per_atom": -6.463345022368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.60711085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7182372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.095000Z",
"spacegroup": 36
},
{
"id": "mp-15840",
"created_at": "2022-09-04T14:48:27.902974Z",
"structure_string": "Ba3 B3 P3 O15\n1.0\n3.614313 -6.260173 0.000000\n3.614313 6.260173 0.000000\n0.000000 0.000000 7.062929\nBa B P O\n3 3 3 15\ndirect\n0.606778 0.606778 0.000000 Ba\n0.000000 0.393222 0.666667 Ba\n0.393222 0.000000 0.333333 Ba\n0.092866 0.092866 0.000000 B\n0.000000 0.907134 0.666667 B\n0.907134 0.000000 0.333333 B\n0.612389 0.612389 0.500000 P\n0.000000 0.387611 0.166667 P\n0.387611 0.000000 0.833333 P\n0.857434 0.425456 0.034258 O\n0.574544 0.431978 0.367591 O\n0.568022 0.142566 0.700924 O\n0.960363 0.000000 0.833333 O\n0.000000 0.960363 0.166667 O\n0.039637 0.039637 0.500000 O\n0.320414 0.138586 0.963819 O\n0.861414 0.181827 0.297153 O\n0.818173 0.679586 0.630486 O\n0.181827 0.861414 0.702847 O\n0.679586 0.818173 0.369514 O\n0.138586 0.320414 0.036181 O\n0.425456 0.857434 0.965742 O\n0.142566 0.568022 0.299076 O\n0.431978 0.574544 0.632409 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"B",
"P",
"O"
],
"chemical_system": "B-Ba-O-P",
"density": 4.03855052304492,
"density_atomic": 0.07509038146553408,
"volume": 319.61483656885963,
"volume_molar": 8.019856395008617,
"formula_full": "Ba3 B3 P3 O15",
"formula_reduced": "BaBPO5",
"formula_anonymous": "ABCD5",
"energy": -191.06572925,
"energy_per_atom": -7.961072052083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.76072925,
"band_gap": 5.503299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.785000Z",
"spacegroup": 152
},
{
"id": "mp-558759",
"created_at": "2022-09-04T14:39:10.093697Z",
"structure_string": "Cd8 Te12 Cl12 O26\n1.0\n-8.015409 0.000000 0.000000\n-0.021022 -10.105825 0.000000\n3.717984 3.442235 13.426163\nCd Te Cl O\n8 12 12 26\ndirect\n0.092010 0.647128 0.465147 Cd\n0.108319 0.155258 0.961862 Cd\n0.907990 0.352872 0.534853 Cd\n0.412017 0.355212 0.540769 Cd\n0.587983 0.644788 0.459231 Cd\n0.394441 0.844422 0.039120 Cd\n0.891681 0.844742 0.038138 Cd\n0.605559 0.155578 0.960880 Cd\n0.299827 0.005212 0.396525 Te\n0.248139 0.560469 0.243403 Te\n0.553624 0.275809 0.318478 Te\n0.983664 0.676012 0.709459 Te\n0.700173 0.994788 0.603475 Te\n0.861495 0.999144 0.393781 Te\n0.016336 0.323988 0.290541 Te\n0.279375 0.437498 0.757118 Te\n0.751861 0.439531 0.756597 Te\n0.446376 0.724191 0.681522 Te\n0.138505 0.000856 0.606219 Te\n0.720625 0.562502 0.242882 Te\n0.321000 0.963343 0.888732 Cl\n0.480964 0.801567 0.215009 Cl\n0.679000 0.036657 0.111268 Cl\n0.969763 0.782562 0.209087 Cl\n0.608563 0.679846 0.966218 Cl\n0.110277 0.683268 0.966932 Cl\n0.519036 0.198433 0.784991 Cl\n0.391437 0.320154 0.033782 Cl\n0.176435 0.036543 0.113625 Cl\n0.889723 0.316732 0.033068 Cl\n0.030237 0.217438 0.790913 Cl\n0.823565 0.963457 0.886375 Cl\n0.062804 0.887790 0.468112 O\n0.238079 0.815228 0.625895 O\n0.398804 0.592588 0.558794 O\n0.706801 0.329046 0.625517 O\n0.601196 0.407412 0.441206 O\n0.598765 0.821356 0.603631 O\n0.798230 0.663968 0.376191 O\n0.926235 0.914792 0.629736 O\n0.201770 0.336032 0.623809 O\n0.073765 0.085208 0.370264 O\n0.251388 0.377444 0.275187 O\n0.500739 0.476010 0.724574 O\n0.078473 0.401950 0.429599 O\n0.354840 0.057105 0.538672 O\n0.645160 0.942895 0.461328 O\n0.010034 0.493146 0.739043 O\n0.499261 0.523990 0.275426 O\n0.293199 0.670954 0.374483 O\n0.937196 0.112210 0.531888 O\n0.921527 0.598050 0.570401 O\n0.254724 0.625859 0.728649 O\n0.748612 0.622556 0.724813 O\n0.761921 0.184772 0.374105 O\n0.401235 0.178644 0.396369 O\n0.745276 0.374141 0.271351 O\n0.989966 0.506854 0.260957 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 4.995751845380891,
"density_atomic": 0.05333086365950817,
"volume": 1087.550360524855,
"volume_molar": 11.29203681839556,
"formula_full": "Cd8 Te12 Cl12 O26",
"formula_reduced": "Cd4Te6Cl6O13",
"formula_anonymous": "A4B6C6D13",
"energy": -282.77137383,
"energy_per_atom": -4.875368514310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.54137383,
"band_gap": 3.3117,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.212000Z",
"spacegroup": 2
}
]
}