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=decomposes_to&page=1713",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=1711",
"results": [
{
"id": "mp-1185492",
"created_at": "2022-09-04T14:44:10.148077Z",
"structure_string": "Lu1 Mg3\n1.0\n4.605643 0.000000 0.000000\n0.000000 4.605643 0.000000\n0.000000 0.000000 4.605643\nLu Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 4.213308654274487,
"density_atomic": 0.04094389716096457,
"volume": 97.69465725928877,
"volume_molar": 14.708274437884821,
"formula_full": "Lu1 Mg3",
"formula_reduced": "LuMg3",
"formula_anonymous": "AB3",
"energy": -9.42458671,
"energy_per_atom": -2.3561466775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.42458671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.246000Z",
"spacegroup": 221
},
{
"id": "mp-1080507",
"created_at": "2022-09-04T14:43:59.095890Z",
"structure_string": "Ca8 Ti4 Mn4 O24\n1.0\n-5.357829 -0.000092 0.000026\n0.000129 5.357788 -7.738651\n2.678795 -8.036563 -3.869288\nCa Ti Mn O\n8 4 4 24\ndirect\n0.562500 0.187505 0.125001 Ca\n0.312499 0.437497 0.624997 Ca\n0.062504 0.687500 0.125002 Ca\n0.812502 0.937506 0.625003 Ca\n0.937500 0.312495 0.874999 Ca\n0.687497 0.562494 0.374997 Ca\n0.437496 0.812501 0.874999 Ca\n0.187501 0.062502 0.375002 Ca\n0.000002 0.000010 0.999996 Ti\n0.750000 0.249999 0.500000 Ti\n0.499998 0.499991 0.000004 Ti\n0.250000 0.750001 0.499999 Ti\n0.874997 0.624963 0.749957 Mn\n0.625000 0.875036 0.250044 Mn\n0.375001 0.124960 0.749957 Mn\n0.125005 0.375041 0.250047 Mn\n0.063182 0.189555 0.126367 O\n0.813196 0.439578 0.626389 O\n0.563183 0.689556 0.126369 O\n0.313196 0.939578 0.626390 O\n0.436818 0.310446 0.873633 O\n0.186803 0.560421 0.373609 O\n0.936816 0.810443 0.873631 O\n0.686804 0.060423 0.373611 O\n0.258825 0.049343 0.901321 O\n0.008869 0.299336 0.401316 O\n0.758828 0.549342 0.901321 O\n0.508874 0.799336 0.401317 O\n0.491131 0.200664 0.598683 O\n0.241175 0.450657 0.098679 O\n0.991125 0.700664 0.598683 O\n0.741172 0.950658 0.098679 O\n0.725617 0.077045 0.845911 O\n0.475610 0.327039 0.345910 O\n0.225616 0.577047 0.845907 O\n0.975611 0.827039 0.345909 O\n0.024389 0.172961 0.654090 O\n0.774383 0.422954 0.154088 O\n0.524389 0.672960 0.654092 O\n0.274383 0.922953 0.154092 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.170439167013813,
"density_atomic": 0.0900315519575164,
"volume": 444.2886869136165,
"volume_molar": 6.688922526673421,
"formula_full": "Ca8 Ti4 Mn4 O24",
"formula_reduced": "Ca2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -324.04640821,
"energy_per_atom": -8.10116020525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.88640821,
"band_gap": 0.9545999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.286000Z",
"spacegroup": 87
},
{
"id": "mp-615138",
"created_at": "2022-09-04T14:43:59.104245Z",
"structure_string": "Mn4 F8\n1.0\n5.284003 -0.000008 -0.000083\n-0.000007 5.283989 -0.000232\n-0.000075 -0.000223 5.260414\nMn F\n4 8\ndirect\n0.500000 0.500039 0.999975 Mn\n0.000065 0.000038 0.000001 Mn\n0.999940 0.499981 0.499984 Mn\n0.500012 0.999963 0.500037 Mn\n0.276822 0.723186 0.759845 F\n0.723159 0.276833 0.759876 F\n0.781938 0.781924 0.730826 F\n0.218086 0.218110 0.730719 F\n0.723180 0.723165 0.240191 F\n0.781906 0.218063 0.269228 F\n0.218086 0.781900 0.269228 F\n0.276805 0.276797 0.240091 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 4.202839577300487,
"density_atomic": 0.08170269114439793,
"volume": 146.87398703662893,
"volume_molar": 7.370798532641623,
"formula_full": "Mn4 F8",
"formula_reduced": "MnF2",
"formula_anonymous": "AB2",
"energy": -86.9065802,
"energy_per_atom": -7.242215016666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.5385802,
"band_gap": 3.283,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.266000Z",
"spacegroup": 111
},
{
"id": "mp-1219782",
"created_at": "2022-09-04T14:43:59.107360Z",
"structure_string": "Rb4 Cu2 Br2 Cl6\n1.0\n3.650198 -8.108869 0.000000\n3.650198 8.108869 0.000000\n0.000000 0.000000 7.306256\nRb Cu Br Cl\n4 2 2 6\ndirect\n0.863485 0.136515 0.500000 Rb\n0.363485 0.636515 0.000000 Rb\n0.134077 0.865923 0.500000 Rb\n0.634077 0.365923 0.000000 Rb\n0.504044 0.495956 0.500000 Cu\n0.004044 0.995956 0.000000 Cu\n0.346681 0.653319 0.500000 Br\n0.846681 0.153319 0.000000 Br\n0.649280 0.350720 0.500000 Cl\n0.149280 0.850720 0.000000 Cl\n0.281521 0.279087 0.281013 Cl\n0.720913 0.718479 0.718987 Cl\n0.220913 0.218479 0.781013 Cl\n0.781521 0.779087 0.218987 Cl\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cu-Rb",
"density": 3.2306957167977246,
"density_atomic": 0.032368788705086006,
"volume": 432.51541253380987,
"volume_molar": 18.604776393914793,
"formula_full": "Rb4 Cu2 Br2 Cl6",
"formula_reduced": "Rb2CuBrCl3",
"formula_anonymous": "ABC2D3",
"energy": -49.411860520000005,
"energy_per_atom": -3.529418608571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.65986052,
"band_gap": 0.3481999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.614000Z",
"spacegroup": 41
},
{
"id": "mp-554829",
"created_at": "2022-09-04T14:43:59.113561Z",
"structure_string": "Zn24 S24\n1.0\n1.926790 -3.337297 0.000000\n1.926790 3.337297 0.000000\n0.000000 0.000000 75.572910\nZn S\n24 24\ndirect\n0.000000 0.000000 0.333330 Zn\n0.333333 0.666667 0.374998 Zn\n0.666667 0.333333 0.458333 Zn\n0.666667 0.333333 0.833330 Zn\n0.000000 0.000000 0.083333 Zn\n0.333333 0.666667 0.791668 Zn\n0.000000 0.000000 0.916672 Zn\n0.000000 0.000000 0.208333 Zn\n0.000000 0.000000 0.750002 Zn\n0.333333 0.666667 0.666671 Zn\n0.666667 0.333333 0.041681 Zn\n0.333333 0.666667 0.125002 Zn\n0.666667 0.333333 0.166672 Zn\n0.666667 0.333333 0.291672 Zn\n0.333333 0.666667 0.500002 Zn\n0.666667 0.333333 0.583330 Zn\n0.666667 0.333333 0.958330 Zn\n0.000000 0.000000 0.416681 Zn\n0.666667 0.333333 0.708333 Zn\n0.333333 0.666667 0.875010 Zn\n0.000000 0.000000 0.541668 Zn\n0.000000 0.000000 0.625010 Zn\n0.333333 0.666667 0.999998 Zn\n0.333333 0.666667 0.250001 Zn\n0.000000 0.000000 0.947916 S\n0.333333 0.666667 0.822893 S\n0.666667 0.333333 0.197916 S\n0.666667 0.333333 0.989556 S\n0.000000 0.000000 0.781248 S\n0.666667 0.333333 0.322916 S\n0.333333 0.666667 0.406271 S\n0.333333 0.666667 0.697915 S\n0.333333 0.666667 0.531248 S\n0.000000 0.000000 0.572893 S\n0.000000 0.000000 0.447915 S\n0.000000 0.000000 0.239579 S\n0.333333 0.666667 0.031271 S\n0.000000 0.000000 0.656247 S\n0.666667 0.333333 0.739579 S\n0.333333 0.666667 0.156248 S\n0.666667 0.333333 0.864602 S\n0.666667 0.333333 0.614602 S\n0.333333 0.666667 0.281248 S\n0.000000 0.000000 0.364556 S\n0.666667 0.333333 0.489579 S\n0.666667 0.333333 0.072915 S\n0.000000 0.000000 0.114579 S\n0.333333 0.666667 0.906247 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996904253218878,
"density_atomic": 0.04938736488795949,
"volume": 971.9085055234902,
"volume_molar": 12.193687137716035,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.49889254,
"energy_per_atom": -3.7603935945833338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.42689254,
"band_gap": 2.0216000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.528000Z",
"spacegroup": 156
},
{
"id": "mp-680235",
"created_at": "2022-09-04T14:43:59.125538Z",
"structure_string": "Cs4 Sb4 Te24 O24 F120\n1.0\n14.635612 0.000000 0.000000\n0.000000 14.635612 0.000000\n0.000000 0.000000 14.923937\nCs Sb Te O F\n4 4 24 24 120\ndirect\n0.750000 0.250000 0.228459 Cs\n0.750000 0.250000 0.728459 Cs\n0.250000 0.750000 0.271541 Cs\n0.250000 0.750000 0.771541 Cs\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.953366 0.551845 0.236291 Te\n0.046634 0.448155 0.763709 Te\n0.460268 0.746753 0.529172 Te\n0.246753 0.539732 0.029172 Te\n0.753247 0.460268 0.970828 Te\n0.459676 0.240618 0.054186 Te\n0.259382 0.459676 0.445814 Te\n0.759382 0.959676 0.554186 Te\n0.539732 0.253247 0.470828 Te\n0.051845 0.046634 0.736291 Te\n0.040324 0.259382 0.054186 Te\n0.240618 0.040324 0.445814 Te\n0.551845 0.546634 0.263709 Te\n0.959676 0.740618 0.945814 Te\n0.448155 0.453366 0.736291 Te\n0.740618 0.540324 0.554186 Te\n0.453366 0.051845 0.763709 Te\n0.253247 0.960268 0.029172 Te\n0.546634 0.948155 0.236291 Te\n0.039732 0.753247 0.529172 Te\n0.960268 0.246753 0.470828 Te\n0.540324 0.759382 0.945814 Te\n0.948155 0.953366 0.263709 Te\n0.746753 0.039732 0.970828 Te\n0.552823 0.380342 0.462077 O\n0.446153 0.444923 0.609827 O\n0.530403 0.887158 0.932205 O\n0.947177 0.119658 0.462077 O\n0.112842 0.030403 0.432205 O\n0.053847 0.055077 0.609827 O\n0.887158 0.969597 0.567795 O\n0.055077 0.446153 0.890173 O\n0.553847 0.555077 0.390173 O\n0.380342 0.947177 0.037923 O\n0.944923 0.553847 0.109827 O\n0.969597 0.612842 0.932205 O\n0.880342 0.447177 0.962077 O\n0.387158 0.469597 0.432205 O\n0.444923 0.053847 0.890173 O\n0.030403 0.387158 0.067795 O\n0.052823 0.880342 0.537923 O\n0.555077 0.946153 0.109827 O\n0.619658 0.052823 0.962077 O\n0.469597 0.112842 0.067795 O\n0.119658 0.552823 0.037923 O\n0.612842 0.530403 0.567795 O\n0.447177 0.619658 0.537923 O\n0.946153 0.944923 0.390173 O\n0.750035 0.934901 0.042310 F\n0.452541 0.057448 0.638593 F\n0.148033 0.370384 0.763152 F\n0.235387 0.144805 0.518151 F\n0.244763 0.566055 0.374801 F\n0.750191 0.111570 0.076402 F\n0.352693 0.754025 0.598815 F\n0.629616 0.648033 0.263152 F\n0.153566 0.967034 0.736275 F\n0.032966 0.653566 0.236275 F\n0.749809 0.388430 0.076402 F\n0.112277 0.258715 0.157755 F\n0.444587 0.025445 0.244316 F\n0.887723 0.741285 0.842245 F\n0.644805 0.764613 0.018151 F\n0.754025 0.147307 0.901185 F\n0.252302 0.534364 0.548304 F\n0.950444 0.868156 0.947210 F\n0.032043 0.253796 0.366946 F\n0.129616 0.148033 0.736848 F\n0.846434 0.032966 0.263725 F\n0.955527 0.374267 0.472332 F\n0.952541 0.557448 0.361407 F\n0.258715 0.387723 0.342245 F\n0.374267 0.544473 0.027668 F\n0.044473 0.625733 0.527668 F\n0.933945 0.244763 0.125199 F\n0.442552 0.452541 0.861407 F\n0.355195 0.235387 0.981849 F\n0.065099 0.250035 0.542310 F\n0.051601 0.876526 0.253850 F\n0.623474 0.051601 0.246150 F\n0.549556 0.631844 0.947210 F\n0.944587 0.525445 0.755684 F\n0.744763 0.066055 0.625199 F\n0.534364 0.247698 0.951696 F\n0.055413 0.474555 0.244316 F\n0.888430 0.250191 0.576402 F\n0.755237 0.433945 0.625199 F\n0.625733 0.455527 0.972332 F\n0.433945 0.744763 0.874801 F\n0.066055 0.755237 0.874801 F\n0.611570 0.249809 0.576402 F\n0.747698 0.465636 0.451696 F\n0.264613 0.355195 0.518151 F\n0.467034 0.846434 0.236275 F\n0.851967 0.629616 0.236848 F\n0.965636 0.252302 0.951696 F\n0.376526 0.948399 0.753850 F\n0.876526 0.448399 0.246150 F\n0.249809 0.888430 0.923598 F\n0.450444 0.368156 0.052790 F\n0.249965 0.065099 0.957690 F\n0.746204 0.532043 0.866946 F\n0.565099 0.750035 0.457690 F\n0.254025 0.647307 0.098815 F\n0.532043 0.753796 0.633054 F\n0.974555 0.944587 0.744316 F\n0.368156 0.049556 0.447210 F\n0.741285 0.612277 0.657755 F\n0.474555 0.444587 0.255684 F\n0.967957 0.746204 0.633054 F\n0.247698 0.965636 0.548304 F\n0.874267 0.044473 0.972332 F\n0.351967 0.129616 0.763152 F\n0.147307 0.745975 0.598815 F\n0.544473 0.125733 0.472332 F\n0.125733 0.955527 0.027668 F\n0.934901 0.749965 0.457690 F\n0.551601 0.376526 0.746150 F\n0.653566 0.467034 0.263725 F\n0.532966 0.153566 0.763725 F\n0.241285 0.112277 0.342245 F\n0.557448 0.547459 0.138593 F\n0.111570 0.749809 0.423598 F\n0.455527 0.874267 0.527668 F\n0.025445 0.055413 0.255684 F\n0.131844 0.450444 0.447210 F\n0.752302 0.034364 0.451696 F\n0.648033 0.870384 0.236848 F\n0.246204 0.032043 0.133054 F\n0.647307 0.245975 0.401185 F\n0.745975 0.352693 0.901185 F\n0.547459 0.942552 0.361407 F\n0.764613 0.855195 0.481849 F\n0.467957 0.246204 0.366946 F\n0.465636 0.752302 0.048304 F\n0.852693 0.254025 0.401185 F\n0.255237 0.933945 0.374801 F\n0.448399 0.623474 0.253850 F\n0.123474 0.551601 0.753850 F\n0.855195 0.735387 0.018151 F\n0.758715 0.887723 0.657755 F\n0.948399 0.123474 0.746150 F\n0.631844 0.950444 0.552790 F\n0.346434 0.532966 0.736275 F\n0.868156 0.549556 0.552790 F\n0.387723 0.241285 0.157755 F\n0.049556 0.131844 0.052790 F\n0.753796 0.967957 0.866946 F\n0.250035 0.434901 0.957690 F\n0.749965 0.565099 0.042310 F\n0.434901 0.249965 0.542310 F\n0.253796 0.467957 0.133054 F\n0.525445 0.555413 0.744316 F\n0.555413 0.974555 0.755684 F\n0.370384 0.351967 0.736848 F\n0.057448 0.047459 0.861407 F\n0.388430 0.750191 0.423598 F\n0.870384 0.851967 0.263152 F\n0.144805 0.264613 0.981849 F\n0.612277 0.758715 0.842245 F\n0.967034 0.346434 0.763725 F\n0.566055 0.255237 0.125199 F\n0.942552 0.952541 0.138593 F\n0.735387 0.644805 0.481849 F\n0.047459 0.442552 0.638593 F\n0.250191 0.611570 0.923598 F\n0.034364 0.747698 0.048304 F\n0.245975 0.852693 0.098815 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cs",
"Sb",
"Te",
"O",
"F"
],
"chemical_system": "Cs-F-O-Sb-Te",
"density": 3.5036166701961844,
"density_atomic": 0.055056358820016894,
"volume": 3196.724298011722,
"volume_molar": 10.93813846223794,
"formula_full": "Cs4 Sb4 Te24 O24 F120",
"formula_reduced": "CsSbTe6(OF5)6",
"formula_anonymous": "ABC6D6E30",
"energy": -846.39798609,
"energy_per_atom": -4.809079466420455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -774.4699860900001,
"band_gap": 2.9182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 86
},
{
"id": "mp-1182706",
"created_at": "2022-09-04T14:43:59.131573Z",
"structure_string": "Nb12 Al8 N4\n1.0\n20.362438 -0.000000 -0.000000\n-0.000000 20.362438 -0.000000\n0.000000 -0.000000 20.362438\nNb Al N\n12 8 4\ndirect\n0.559712 0.375000 0.809712 Nb\n0.375000 0.809712 0.559712 Nb\n0.309712 0.940288 0.625000 Nb\n0.190288 0.059712 0.125000 Nb\n0.059712 0.125000 0.190288 Nb\n0.940288 0.625000 0.309712 Nb\n0.875000 0.690288 0.440288 Nb\n0.809712 0.559712 0.375000 Nb\n0.690288 0.440288 0.875000 Nb\n0.125000 0.190288 0.059712 Nb\n0.625000 0.309712 0.940288 Nb\n0.440288 0.875000 0.690288 Nb\n0.567325 0.432675 0.932675 Al\n0.067325 0.067325 0.067325 Al\n0.432675 0.932675 0.567325 Al\n0.682675 0.317325 0.817325 Al\n0.817325 0.682675 0.317325 Al\n0.182675 0.182675 0.182675 Al\n0.932675 0.567325 0.432675 Al\n0.317325 0.817325 0.682675 Al\n0.875000 0.625000 0.375000 N\n0.625000 0.375000 0.875000 N\n0.125000 0.125000 0.125000 N\n0.375000 0.875000 0.625000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Al",
"N"
],
"chemical_system": "Al-N-Nb",
"density": 0.2727468367355145,
"density_atomic": 0.0028426403529122567,
"volume": 8442.854888558884,
"volume_molar": 211.85025231314884,
"formula_full": "Nb12 Al8 N4",
"formula_reduced": "Nb3Al2N",
"formula_anonymous": "AB2C3",
"energy": -127.91740184,
"energy_per_atom": -5.3298917433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.47340183999998,
"band_gap": 0.0041999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 23.9999576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.008000Z",
"spacegroup": 212
},
{
"id": "mp-784958",
"created_at": "2022-09-04T14:43:59.135909Z",
"structure_string": "Dy11 Y5 O24\n1.0\n9.257226 0.000000 0.000000\n-3.086804 8.727381 0.000000\n-3.083839 -4.364056 7.558525\nDy Y O\n11 5 24\ndirect\n0.532754 0.815203 0.217466 Dy\n0.000169 0.499980 0.000046 Dy\n0.500108 0.500158 0.499819 Dy\n0.032877 0.815764 0.717071 Dy\n0.999939 0.999813 0.500116 Dy\n0.967268 0.184634 0.282590 Dy\n0.315418 0.782781 0.467268 Dy\n0.315458 0.282836 0.967249 Dy\n0.717211 0.467223 0.250030 Dy\n0.782819 0.032748 0.749884 Dy\n0.467276 0.184490 0.782781 Dy\n0.500097 0.000223 0.999860 Y\n0.217434 0.967448 0.250043 Y\n0.282764 0.532679 0.749932 Y\n0.684517 0.217190 0.532764 Y\n0.685018 0.717413 0.032512 Y\n0.783185 0.053329 0.488707 O\n0.198793 0.687500 0.270541 O\n0.187085 0.926967 0.042024 O\n0.490660 0.032228 0.239363 O\n0.552952 0.314170 0.457587 O\n0.249144 0.207210 0.261313 O\n0.020052 0.249539 0.011182 O\n0.998616 0.009829 0.229507 O\n0.185297 0.717195 0.772064 O\n0.706651 0.478755 0.531940 O\n0.467494 0.498541 0.271900 O\n0.426691 0.698095 0.030990 O\n0.532944 0.501118 0.728360 O\n0.573925 0.302774 0.968222 O\n0.291679 0.520177 0.468923 O\n0.813439 0.282401 0.228544 O\n0.001657 0.990747 0.769979 O\n0.980102 0.750094 0.989124 O\n0.447414 0.686817 0.541615 O\n0.749723 0.791814 0.739310 O\n0.812502 0.073220 0.958129 O\n0.509330 0.966956 0.761260 O\n0.217551 0.947068 0.510875 O\n0.801991 0.312870 0.729108 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Dy",
"Y",
"O"
],
"chemical_system": "Dy-O-Y",
"density": 7.113567327483055,
"density_atomic": 0.06550253912609737,
"volume": 610.6633503626014,
"volume_molar": 9.193751632141957,
"formula_full": "Dy11 Y5 O24",
"formula_reduced": "Dy11Y5O24",
"formula_anonymous": "A5B11C24",
"energy": -218.86894154,
"energy_per_atom": -5.4717235385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.00494154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0032816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.754000Z",
"spacegroup": 1
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.083676567203347,
"density_atomic": 0.08466763395503421,
"volume": 1795.255080361937,
"volume_molar": 7.112683417134669,
"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1157.3303988500002,
"energy_per_atom": -7.614015781907896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.84239885,
"band_gap": 0.0388999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-1029155",
"created_at": "2022-09-04T14:43:59.139994Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652154 -2.861614 0.000000\n1.652154 2.861614 0.000000\n0.000000 0.000000 37.614019\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.043092 Te\n0.333333 0.666667 0.144676 Te\n0.000000 0.000000 0.093873 Mo\n0.333333 0.666667 0.281852 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.657533 W\n0.000000 0.000000 0.326458 Se\n0.000000 0.000000 0.237214 Se\n0.000000 0.000000 0.698335 S\n0.333333 0.666667 0.428868 S\n0.333333 0.666667 0.510462 S\n0.000000 0.000000 0.616728 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.140098425791242,
"density_atomic": 0.033739600251857266,
"volume": 355.66515045890134,
"volume_molar": 17.84887999575069,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.329773,
"energy_per_atom": -7.360814416666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.529773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.559000Z",
"spacegroup": 156
},
{
"id": "mp-10190",
"created_at": "2022-09-04T14:43:59.223743Z",
"structure_string": "Lu1\n1.0\n-1.954218 1.954218 1.954218\n1.954218 -1.954218 1.954218\n1.954218 1.954218 -1.954218\nLu\n1\ndirect\n0.000000 0.000000 0.000000 Lu\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Lu"
],
"chemical_system": "Lu",
"density": 9.732540598338614,
"density_atomic": 0.03349816219965157,
"volume": 29.852383961840193,
"volume_molar": 17.977525823976812,
"formula_full": "Lu1",
"formula_reduced": "Lu",
"formula_anonymous": "A",
"energy": -4.38886897,
"energy_per_atom": -4.38886897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.38886897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0740914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.859000Z",
"spacegroup": 229
},
{
"id": "mp-1080742",
"created_at": "2022-09-04T14:43:59.224624Z",
"structure_string": "Sr8 Zr4 Cr4 O24\n1.0\n5.714334 -5.715401 0.000145\n-5.717690 -5.718755 -0.000140\n5.715812 0.001683 -8.007951\nSr Zr Cr O\n8 4 4 24\ndirect\n0.125039 0.375147 0.249934 Sr\n0.375059 0.625014 0.749945 Sr\n0.625015 0.874767 0.249931 Sr\n0.874998 0.124925 0.749942 Sr\n0.625046 0.375386 0.250088 Sr\n0.875096 0.624997 0.750101 Sr\n0.124887 0.874712 0.250087 Sr\n0.374831 0.125098 0.750091 Sr\n0.750114 0.249871 0.499779 Zr\n0.999997 0.499996 0.999971 Zr\n0.250032 0.749972 0.499942 Zr\n0.499965 0.000025 0.000058 Zr\n0.500040 0.499952 0.999908 Cr\n0.749947 0.750114 0.500077 Cr\n0.999980 0.000041 0.000080 Cr\n0.249930 0.249955 0.499959 Cr\n0.880807 0.119226 0.238460 O\n0.130876 0.369127 0.738311 O\n0.380873 0.619179 0.238307 O\n0.630763 0.869185 0.738426 O\n0.619209 0.380716 0.761497 O\n0.869138 0.630891 0.261744 O\n0.119178 0.880849 0.761615 O\n0.369200 0.130811 0.261581 O\n0.999960 0.244234 0.000191 O\n0.250481 0.488864 0.499781 O\n0.500265 0.744007 0.000006 O\n0.749596 0.988908 0.500108 O\n0.750316 0.511186 0.500107 O\n0.999879 0.755973 0.000196 O\n0.249728 0.010918 0.499785 O\n0.499790 0.255935 0.999895 O\n0.493712 0.250362 0.500235 O\n0.738947 0.500261 0.999912 O\n0.993925 0.749636 0.500002 O\n0.238706 0.000032 0.999896 O\n0.006048 0.249865 0.500237 O\n0.261165 0.499602 0.999868 O\n0.506045 0.750392 0.500061 O\n0.761416 0.999871 0.999887 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr-Zr",
"density": 5.25970881209196,
"density_atomic": 0.07642468349266153,
"volume": 523.3911109862939,
"volume_molar": 7.879837357230612,
"formula_full": "Sr8 Zr4 Cr4 O24",
"formula_reduced": "Sr2ZrCrO6",
"formula_anonymous": "ABC2D6",
"energy": -329.79782767000006,
"energy_per_atom": -8.24494569175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.31382767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.411000Z",
"spacegroup": 225
}
]
}