HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=2",
"results": [
{
"id": "mp-13940",
"created_at": "2022-09-04T14:42:55.461225Z",
"structure_string": "Sr2 Tm1 Re1 O6\n1.0\n0.000000 4.142207 4.142207\n4.142207 0.000000 4.142207\n4.142207 4.142207 0.000000\nSr Tm Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Re\n0.762029 0.762029 0.237971 O\n0.762029 0.237971 0.762029 O\n0.237971 0.762029 0.237971 O\n0.762029 0.237971 0.237971 O\n0.237971 0.237971 0.762029 O\n0.237971 0.762029 0.762029 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Tm",
"Re",
"O"
],
"chemical_system": "O-Re-Sr-Tm",
"density": 7.317452844594237,
"density_atomic": 0.07035170214662913,
"volume": 142.1429715965891,
"volume_molar": 8.560049829993414,
"formula_full": "Sr2 Tm1 Re1 O6",
"formula_reduced": "Sr2TmReO6",
"formula_anonymous": "ABC2D6",
"energy": -80.48998181,
"energy_per_atom": -8.048998181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.36798181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.585000Z",
"spacegroup": 225
},
{
"id": "mp-756682",
"created_at": "2022-09-04T14:42:55.493997Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n-2.931957 3.449568 2.430563\n-1.495783 2.582614 -7.309494\n-2.991778 -3.419645 -2.409269\nLi Ti Fe O\n4 2 4 10\ndirect\n0.499576 0.197682 0.900539 Li\n0.497097 0.003937 0.498454 Li\n0.001611 0.199704 0.400981 Li\n0.001567 0.593613 0.205604 Li\n0.498622 0.388692 0.302565 Ti\n0.998223 0.011612 0.990709 Ti\n0.503859 0.605892 0.696298 Fe\n0.995511 0.393081 0.805179 Fe\n0.997956 0.796084 0.603155 Fe\n0.501285 0.804359 0.102374 Fe\n0.753708 0.811374 0.849950 O\n0.251814 0.590277 0.965706 O\n0.743639 0.198249 0.644813 O\n0.746346 0.588244 0.438400 O\n0.242629 0.812625 0.335363 O\n0.232656 0.001999 0.766671 O\n0.271054 0.403504 0.539754 O\n0.772543 0.999609 0.236840 O\n0.734717 0.399786 0.061137 O\n0.255588 0.199677 0.155508 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.531312982117167,
"density_atomic": 0.1076729612815668,
"volume": 185.7476543967211,
"volume_molar": 5.592992603084437,
"formula_full": "Li4 Ti2 Fe4 O10",
"formula_reduced": "Li2TiFe2O5",
"formula_anonymous": "AB2C2D5",
"energy": -153.23309617,
"energy_per_atom": -7.661654808500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.33909617,
"band_gap": 1.1954000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.682000Z",
"spacegroup": 5
},
{
"id": "mp-1182475",
"created_at": "2022-09-04T14:42:55.461160Z",
"structure_string": "Ba4 Si8 O36\n1.0\n5.475233 -0.002220 0.006035\n-0.003416 8.284763 -0.001128\n0.018474 -0.001986 17.212491\nBa Si O\n4 8 36\ndirect\n0.634114 0.250542 0.999411 Ba\n0.135410 0.250172 0.500945 Ba\n0.366176 0.749418 0.000665 Ba\n0.864369 0.749823 0.499277 Ba\n0.712191 0.054858 0.293784 Si\n0.213268 0.444407 0.206388 Si\n0.287576 0.555545 0.706304 Si\n0.787045 0.945027 0.793606 Si\n0.287889 0.945005 0.706240 Si\n0.786748 0.555491 0.793658 Si\n0.712488 0.444328 0.293746 Si\n0.212986 0.054862 0.206415 Si\n0.947945 0.999081 0.241781 O\n0.448336 0.500366 0.258342 O\n0.051517 0.499933 0.758179 O\n0.552351 0.001170 0.741550 O\n0.052121 0.000683 0.758244 O\n0.551704 0.499444 0.741709 O\n0.948550 0.500008 0.241885 O\n0.447675 0.998724 0.258481 O\n0.716599 0.966990 0.381025 O\n0.217538 0.532346 0.119173 O\n0.283308 0.467264 0.619181 O\n0.782213 0.032628 0.880939 O\n0.283465 0.032820 0.619006 O\n0.782603 0.467653 0.880898 O\n0.716760 0.532800 0.380828 O\n0.217849 0.967334 0.119056 O\n0.713161 0.249602 0.304445 O\n0.215096 0.249615 0.195611 O\n0.287092 0.750263 0.695605 O\n0.784758 0.750276 0.804417 O\n0.632090 0.250773 0.501452 O\n0.130685 0.250045 0.996908 O\n0.367781 0.749663 0.497816 O\n0.869540 0.750745 0.003245 O\n0.461594 0.012408 0.088965 O\n0.957064 0.484641 0.412054 O\n0.538446 0.511804 0.911064 O\n0.042572 0.984715 0.588068 O\n0.538469 0.987763 0.911085 O\n0.042813 0.515403 0.588034 O\n0.461588 0.488034 0.088997 O\n0.957331 0.015219 0.411995 O\n0.673059 0.249977 0.574534 O\n0.174670 0.250407 0.923918 O\n0.325536 0.750228 0.424820 O\n0.825862 0.749698 0.076252 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 2.871094689685966,
"density_atomic": 0.06147738834884976,
"volume": 780.7748716914725,
"volume_molar": 9.795700373327056,
"formula_full": "Ba4 Si8 O36",
"formula_reduced": "BaSi2O9",
"formula_anonymous": "AB2C9",
"energy": -315.7617758,
"energy_per_atom": -6.578370329166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.9657758,
"band_gap": 0.0554,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.520000Z",
"spacegroup": 62
},
{
"id": "mp-1193145",
"created_at": "2022-09-04T14:42:55.468161Z",
"structure_string": "Fe1 H12 C4 S4 O6\n1.0\n6.721427 0.240737 2.159826\n0.851620 6.960619 2.385299\n0.372888 0.148305 7.633813\nFe H C S O\n1 12 4 4 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.828440 0.683692 0.035521 H\n0.171560 0.316308 0.964479 H\n0.800333 0.691114 0.255337 H\n0.199667 0.308886 0.744663 H\n0.262483 0.372752 0.214222 H\n0.737517 0.627248 0.785778 H\n0.119711 0.536542 0.108848 H\n0.880289 0.463458 0.891152 H\n0.451715 0.288590 0.451082 H\n0.548285 0.711410 0.548918 H\n0.345082 0.504526 0.423589 H\n0.654918 0.495474 0.576411 H\n0.102731 0.943357 0.390784 C\n0.897269 0.056643 0.609216 C\n0.896838 0.050090 0.421027 C\n0.103162 0.949910 0.578973 C\n0.258744 0.858263 0.208300 S\n0.741256 0.141736 0.791700 S\n0.740707 0.124132 0.283745 S\n0.259293 0.875868 0.716255 S\n0.888614 0.723136 0.116811 O\n0.111386 0.276864 0.883189 O\n0.227809 0.425795 0.091611 O\n0.772191 0.574205 0.908389 O\n0.319691 0.369685 0.490524 O\n0.680309 0.630315 0.509476 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-H-O-S",
"density": 1.6230961111021889,
"density_atomic": 0.07756650045108926,
"volume": 348.08841243295825,
"volume_molar": 7.763842283689662,
"formula_full": "Fe1 H12 C4 S4 O6",
"formula_reduced": "FeH12C4(S2O3)2",
"formula_anonymous": "AB4C4D6E12",
"energy": -154.19871753,
"energy_per_atom": -5.7110636122222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.80871753,
"band_gap": 1.8802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.549000Z",
"spacegroup": 2
},
{
"id": "mp-531960",
"created_at": "2022-09-04T14:42:55.493076Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.236942 0.000000 3.023550\n1.745648 4.937437 3.023550\n0.022912 0.016201 30.195819\nZn Fe O\n10 20 40\ndirect\n0.001389 0.001389 0.999167 Zn\n0.999596 0.999596 0.200243 Zn\n0.626171 0.626171 0.024297 Zn\n0.249332 0.249332 0.250401 Zn\n0.001544 0.001544 0.399074 Zn\n0.249746 0.249746 0.450153 Zn\n0.001712 0.001712 0.598973 Zn\n0.000532 0.000532 0.799681 Zn\n0.250894 0.250894 0.649464 Zn\n0.248584 0.248584 0.850850 Zn\n0.246885 0.246885 0.051869 Fe\n0.122942 0.625068 0.125384 Fe\n0.625068 0.122942 0.125384 Fe\n0.625068 0.625068 0.125384 Fe\n0.124669 0.625051 0.325046 Fe\n0.625051 0.124669 0.325046 Fe\n0.624298 0.624298 0.225421 Fe\n0.625051 0.625051 0.325046 Fe\n0.124797 0.625847 0.524702 Fe\n0.625847 0.124797 0.524702 Fe\n0.624654 0.624654 0.425208 Fe\n0.625847 0.625847 0.524702 Fe\n0.124787 0.625285 0.724928 Fe\n0.625285 0.124787 0.724928 Fe\n0.625511 0.625511 0.624693 Fe\n0.625285 0.625285 0.724928 Fe\n0.120007 0.625928 0.925628 Fe\n0.625928 0.120007 0.925628 Fe\n0.623932 0.623932 0.825641 Fe\n0.625928 0.625928 0.925628 Fe\n0.373402 0.373402 0.079594 O\n0.386254 0.386254 0.168247 O\n0.373402 0.855224 0.079594 O\n0.855224 0.373402 0.079594 O\n0.384953 0.384953 0.277224 O\n0.406468 0.864345 0.172968 O\n0.864345 0.406468 0.172968 O\n0.385719 0.385719 0.368569 O\n0.384953 0.843971 0.277224 O\n0.863699 0.863699 0.081781 O\n0.843971 0.384953 0.277224 O\n0.864345 0.864345 0.172968 O\n0.385473 0.385473 0.476996 O\n0.407533 0.865643 0.372236 O\n0.865643 0.407533 0.372236 O\n0.386370 0.386370 0.568178 O\n0.385473 0.844073 0.476996 O\n0.865003 0.865003 0.280998 O\n0.844073 0.385473 0.476996 O\n0.865643 0.865643 0.372236 O\n0.386775 0.386775 0.676419 O\n0.407899 0.866337 0.571885 O\n0.866337 0.407899 0.571885 O\n0.385309 0.385309 0.768815 O\n0.866371 0.866371 0.480177 O\n0.386775 0.844354 0.676419 O\n0.844354 0.386775 0.676419 O\n0.866337 0.866337 0.571885 O\n0.406832 0.864949 0.772654 O\n0.385902 0.385902 0.877443 O\n0.864949 0.406832 0.772654 O\n0.378220 0.378220 0.973068 O\n0.865915 0.865915 0.680451 O\n0.385902 0.840980 0.877443 O\n0.840980 0.385902 0.877443 O\n0.864949 0.864949 0.772654 O\n0.402748 0.870042 0.971434 O\n0.870042 0.402748 0.971434 O\n0.865076 0.865076 0.880954 O\n0.870042 0.870042 0.971434 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.130970480343965,
"density_atomic": 0.08971341169929416,
"volume": 780.262378546359,
"volume_molar": 6.712642676197968,
"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -500.96688505,
"energy_per_atom": -7.156669786428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.36688505,
"band_gap": 1.5223,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0001078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.246000Z",
"spacegroup": 160
},
{
"id": "mp-19927",
"created_at": "2022-09-04T14:42:56.080740Z",
"structure_string": "Ce4 Zn4 Ge4\n1.0\n2.142971 -3.711735 0.000000\n2.142971 3.711735 0.000000\n0.000000 0.000000 16.575269\nCe Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.750000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.860474 Zn\n0.666667 0.333333 0.639526 Zn\n0.333333 0.666667 0.139526 Zn\n0.333333 0.666667 0.360474 Zn\n0.666667 0.333333 0.117530 Ge\n0.666667 0.333333 0.382470 Ge\n0.333333 0.666667 0.882470 Ge\n0.333333 0.666667 0.617530 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ge"
],
"chemical_system": "Ce-Ge-Zn",
"density": 7.006929307323973,
"density_atomic": 0.045509012203537334,
"volume": 263.68403573187777,
"volume_molar": 13.232853161185314,
"formula_full": "Ce4 Zn4 Ge4",
"formula_reduced": "CeZnGe",
"formula_anonymous": "ABC",
"energy": -54.35564543,
"energy_per_atom": -4.529637119166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.35564543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9080825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.765000Z",
"spacegroup": 194
},
{
"id": "mp-21133",
"created_at": "2022-09-04T14:42:55.810746Z",
"structure_string": "Np1 Mn2 Ge2\n1.0\n-1.997886 1.997886 5.112293\n1.997886 -1.997886 5.112293\n1.997886 1.997886 -5.112293\nNp Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.624928 0.624928 0.000000 Ge\n0.375072 0.375072 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Np",
"density": 10.012322406794992,
"density_atomic": 0.06125659736229038,
"volume": 81.62386118883587,
"volume_molar": 9.83100762907741,
"formula_full": "Np1 Mn2 Ge2",
"formula_reduced": "Np(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -39.98236878,
"energy_per_atom": -7.996473756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98236878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7170695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.619000Z",
"spacegroup": 139
},
{
"id": "mp-1175581",
"created_at": "2022-09-04T14:42:55.531855Z",
"structure_string": "Li7 Mn5 O12\n1.0\n1.438166 2.715978 0.000000\n-1.438166 2.715978 0.000000\n0.000000 2.360677 29.640063\nLi Mn O\n7 5 12\ndirect\n0.848321 0.848321 0.921833 Li\n0.151679 0.151679 0.078167 Li\n0.499236 0.499236 0.250021 Li\n0.832884 0.832884 0.416820 Li\n0.167116 0.167116 0.583180 Li\n0.500764 0.500764 0.749979 Li\n0.500000 0.500000 0.000000 Li\n0.170204 0.170204 0.832969 Mn\n0.829796 0.829796 0.167031 Mn\n0.166776 0.166776 0.333495 Mn\n0.500000 0.500000 0.500000 Mn\n0.833224 0.833224 0.666505 Mn\n0.509756 0.509756 0.868280 O\n0.835870 0.835870 0.042394 O\n0.180305 0.180305 0.205576 O\n0.521071 0.521071 0.372039 O\n0.854620 0.854620 0.538483 O\n0.187497 0.187497 0.704972 O\n0.164130 0.164130 0.957606 O\n0.490244 0.490244 0.131720 O\n0.812503 0.812503 0.295028 O\n0.145380 0.145380 0.461517 O\n0.478929 0.478929 0.627961 O\n0.819695 0.819695 0.794424 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.6952139875589674,
"density_atomic": 0.10364941579867536,
"volume": 231.5497855445387,
"volume_molar": 5.810105839570939,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -166.94062583000002,
"energy_per_atom": -6.955859409583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.35662583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.3185781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.794000Z",
"spacegroup": 12
},
{
"id": "mp-757919",
"created_at": "2022-09-04T14:42:55.419307Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n7.985206 -0.080998 -0.129336\n-0.767813 6.400225 -0.574427\n-1.543740 -2.121114 5.632749\nLi V P O\n2 2 4 14\ndirect\n0.000000 0.000068 0.999849 Li\n0.500014 0.000012 0.999963 Li\n0.231198 0.689558 0.389168 V\n0.768796 0.310427 0.610858 V\n0.219724 0.550851 0.825542 P\n0.313108 0.222597 0.433041 P\n0.686888 0.777379 0.566969 P\n0.780273 0.449154 0.174473 P\n0.034963 0.392498 0.735807 O\n0.230795 0.748441 0.742425 O\n0.192046 0.993952 0.381164 O\n0.206776 0.325211 0.271966 O\n0.350817 0.398739 0.719262 O\n0.310903 0.657328 0.104291 O\n0.505461 0.798964 0.599972 O\n0.494541 0.201040 0.400035 O\n0.689088 0.342676 0.895717 O\n0.649187 0.601296 0.280740 O\n0.793201 0.674717 0.728011 O\n0.807998 0.006046 0.618965 O\n0.769185 0.251561 0.257579 O\n0.965039 0.607486 0.264203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.787176801606365,
"density_atomic": 0.07964275856898773,
"volume": 276.23352575040803,
"volume_molar": 7.561441703182009,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -171.28246562,
"energy_per_atom": -7.785566619090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.26446562,
"band_gap": 2.0367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9985085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.266000Z",
"spacegroup": 2
},
{
"id": "mp-559914",
"created_at": "2022-09-04T14:42:55.519419Z",
"structure_string": "K8 Mo4 Cl20 O4\n1.0\n7.129815 0.000000 0.000000\n0.000000 10.038628 0.000000\n0.000000 0.000000 13.833030\nK Mo Cl O\n8 4 20 4\ndirect\n0.677747 0.502168 0.855527 K\n0.177747 0.497832 0.644473 K\n0.322253 0.002168 0.144473 K\n0.322253 0.497832 0.144473 K\n0.177747 0.002168 0.644473 K\n0.677747 0.997832 0.855527 K\n0.822253 0.997832 0.355527 K\n0.822253 0.502168 0.355527 K\n0.317423 0.250000 0.402909 Mo\n0.182577 0.250000 0.902909 Mo\n0.817423 0.750000 0.097091 Mo\n0.682577 0.750000 0.597091 Mo\n0.563739 0.250000 0.280085 Cl\n0.296923 0.491043 0.390338 Cl\n0.971883 0.750000 0.502413 Cl\n0.796923 0.508957 0.109662 Cl\n0.063739 0.750000 0.219915 Cl\n0.296923 0.008957 0.390338 Cl\n0.936261 0.250000 0.780085 Cl\n0.203077 0.008957 0.890338 Cl\n0.703077 0.991043 0.609662 Cl\n0.528117 0.750000 0.002413 Cl\n0.093714 0.250000 0.254368 Cl\n0.906286 0.750000 0.745632 Cl\n0.796923 0.991043 0.109662 Cl\n0.471883 0.250000 0.997587 Cl\n0.436261 0.750000 0.719915 Cl\n0.203077 0.491043 0.890338 Cl\n0.406286 0.250000 0.754368 Cl\n0.703077 0.508957 0.609662 Cl\n0.028117 0.250000 0.497587 Cl\n0.593714 0.750000 0.245632 Cl\n0.466225 0.250000 0.499606 O\n0.033775 0.250000 0.999606 O\n0.533775 0.750000 0.500394 O\n0.966225 0.750000 0.000394 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-K-Mo-O",
"density": 2.4647874947501225,
"density_atomic": 0.03636072715589308,
"volume": 990.0792095178269,
"volume_molar": 16.562212120183016,
"formula_full": "K8 Mo4 Cl20 O4",
"formula_reduced": "K2MoCl5O",
"formula_anonymous": "ABC2D5",
"energy": -175.59126285000002,
"energy_per_atom": -4.877535079166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.75526285,
"band_gap": 2.6311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0126926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.047000Z",
"spacegroup": 62
},
{
"id": "mp-1215111",
"created_at": "2022-09-04T14:42:55.530478Z",
"structure_string": "Ag6 Te2 As4 O28\n1.0\n10.155208 0.000000 0.000000\n0.000000 7.552208 0.000000\n0.000000 3.774735 7.783395\nAg Te As O\n6 2 4 28\ndirect\n0.754307 0.069203 0.451098 Ag\n0.750228 0.493469 0.016929 Ag\n0.254307 0.930797 0.548902 Ag\n0.250228 0.506531 0.983071 Ag\n0.746587 0.470186 0.456509 Ag\n0.246587 0.529814 0.543491 Ag\n0.749757 0.997983 0.007148 Te\n0.249757 0.002017 0.992852 Te\n0.944120 0.659408 0.658825 As\n0.444120 0.340592 0.341175 As\n0.055828 0.321257 0.340937 As\n0.555828 0.678743 0.659063 As\n0.379529 0.677805 0.646535 O\n0.879529 0.322195 0.353465 O\n0.620214 0.324232 0.352377 O\n0.120214 0.675768 0.647623 O\n0.858277 0.148224 0.810321 O\n0.854863 0.017196 0.187323 O\n0.358277 0.851776 0.189679 O\n0.138013 0.195951 0.818731 O\n0.820803 0.734215 0.053244 O\n0.354863 0.982804 0.812677 O\n0.178407 0.782057 0.949926 O\n0.638013 0.804049 0.181269 O\n0.320803 0.265785 0.946756 O\n0.678407 0.217943 0.050074 O\n0.149696 0.952597 0.196391 O\n0.649696 0.047403 0.803609 O\n0.915216 0.470665 0.855652 O\n0.902002 0.624045 0.481651 O\n0.415216 0.529335 0.144348 O\n0.097465 0.110472 0.519648 O\n0.873784 0.870443 0.648246 O\n0.402002 0.375955 0.518349 O\n0.126144 0.522957 0.350470 O\n0.597465 0.889528 0.480352 O\n0.373784 0.129557 0.351754 O\n0.626144 0.477043 0.649530 O\n0.083928 0.329135 0.144065 O\n0.583928 0.670865 0.855935 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ag",
"Te",
"As",
"O"
],
"chemical_system": "Ag-As-O-Te",
"density": 4.590097865890619,
"density_atomic": 0.06700823126779512,
"volume": 596.9415882675959,
"volume_molar": 8.987165675113568,
"formula_full": "Ag6 Te2 As4 O28",
"formula_reduced": "Ag3Te(AsO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -208.04617871,
"energy_per_atom": -5.2011544677499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.81017871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2558936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.843000Z",
"spacegroup": 4
},
{
"id": "mp-765718",
"created_at": "2022-09-04T14:42:55.728722Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n5.346779 -3.013517 0.000000\n5.346779 3.013517 0.000000\n3.648320 0.000000 4.935493\nLi Co O F\n2 4 2 6\ndirect\n0.500945 0.500945 0.500945 Li\n0.860545 0.860545 0.860545 Li\n0.989750 0.503542 0.503542 Co\n0.503542 0.989750 0.503542 Co\n0.146411 0.146411 0.146411 Co\n0.503542 0.503542 0.989750 Co\n0.271442 0.271442 0.271442 O\n0.731420 0.731420 0.731420 O\n0.258701 0.742937 0.258701 F\n0.742937 0.258701 0.258701 F\n0.258701 0.258701 0.742937 F\n0.259218 0.736423 0.736423 F\n0.736423 0.736423 0.259218 F\n0.736423 0.259218 0.736423 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.130316719641897,
"density_atomic": 0.08802410546694223,
"volume": 159.04734192678336,
"volume_molar": 6.841467718478136,
"formula_full": "Li2 Co4 O2 F6",
"formula_reduced": "LiCo2OF3",
"formula_anonymous": "ABC2D3",
"energy": -84.69670452,
"energy_per_atom": -6.0497646085714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.99870452,
"band_gap": 1.8536,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.296000Z",
"spacegroup": 160
}
]
}