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=nelements&page=10222",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10220",
"results": [
{
"id": "mp-1175183",
"created_at": "2022-09-04T14:48:07.541146Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.920858 -0.163027 0.304178\n-0.724487 -7.320843 7.307068\n-2.087211 7.133448 3.015529\nLi Mn Co O\n14 8 2 24\ndirect\n0.750885 0.165758 0.832543 Li\n0.249175 0.167538 0.834077 Li\n0.889535 0.089666 0.441795 Li\n0.389938 0.088582 0.441232 Li\n0.610040 0.244806 0.225455 Li\n0.110497 0.243696 0.224885 Li\n0.877812 0.408330 0.082493 Li\n0.386665 0.405451 0.083900 Li\n0.613385 0.927860 0.582732 Li\n0.122233 0.924996 0.584138 Li\n0.884899 0.752161 0.758421 Li\n0.371742 0.751862 0.752495 Li\n0.628258 0.581543 0.914193 Li\n0.115129 0.581240 0.908259 Li\n0.743734 0.830236 0.165692 Mn\n0.246996 0.831360 0.167899 Mn\n0.256243 0.503091 0.500977 Mn\n0.752943 0.501942 0.498791 Mn\n0.989751 0.005114 0.995670 Mn\n0.489467 0.004947 0.994882 Mn\n0.010214 0.328272 0.671025 Mn\n0.510504 0.328370 0.671799 Mn\n0.500006 0.666650 0.333328 Co\n0.999997 0.666643 0.333333 Co\n0.173683 0.029411 0.179340 O\n0.674882 0.028420 0.179121 O\n0.826305 0.303909 0.487324 O\n0.325105 0.304909 0.487550 O\n0.692124 0.369132 0.847957 O\n0.191336 0.370546 0.848032 O\n0.307856 0.964206 0.818714 O\n0.808661 0.962799 0.818639 O\n0.684367 0.697058 0.510811 O\n0.201665 0.699354 0.531200 O\n0.798330 0.633964 0.135471 O\n0.315623 0.636253 0.155855 O\n0.454072 0.866468 0.369925 O\n0.957110 0.862504 0.370024 O\n0.545924 0.466846 0.296736 O\n0.042878 0.470815 0.296637 O\n0.932895 0.194281 0.043864 O\n0.433255 0.194351 0.043741 O\n0.067126 0.139103 0.622810 O\n0.566792 0.138912 0.622898 O\n0.960433 0.532852 0.698696 O\n0.463816 0.531635 0.700826 O\n0.536163 0.801663 0.965844 O\n0.039550 0.800497 0.967972 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9622032696613085,
"density_atomic": 0.11028328630532239,
"volume": 435.2427426501478,
"volume_molar": 5.460610543765928,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.20505622,
"energy_per_atom": -6.900105337916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.09705622,
"band_gap": 0.5065999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9958023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.062000Z",
"spacegroup": 2
},
{
"id": "mp-779434",
"created_at": "2022-09-04T14:48:07.564311Z",
"structure_string": "Li20 La12 Nb8 O48\n1.0\n11.125378 0.000000 0.000000\n-3.642363 10.531706 0.000000\n-3.761545 -5.232619 9.114002\nLi La Nb O\n20 12 8 48\ndirect\n0.750632 0.932262 0.042245 Li\n0.432531 0.684074 0.887164 Li\n0.045497 0.108500 0.296559 Li\n0.536866 0.748422 0.427959 Li\n0.704167 0.819174 0.749863 Li\n0.387165 0.443776 0.192423 Li\n0.319495 0.608931 0.071057 Li\n0.069201 0.450725 0.751442 Li\n0.179394 0.754654 0.788419 Li\n0.889326 0.206421 0.455206 Li\n0.250803 0.697476 0.308559 Li\n0.797020 0.048016 0.616653 Li\n0.214878 0.970552 0.388552 Li\n0.743915 0.294661 0.685073 Li\n0.114123 0.806202 0.554827 Li\n0.913730 0.527444 0.241690 Li\n0.612972 0.561333 0.816131 Li\n0.293540 0.180314 0.250759 Li\n0.974054 0.890315 0.715849 Li\n0.581497 0.325867 0.113675 Li\n0.256582 0.371440 0.623158 La\n0.628295 0.880024 0.249072 La\n0.130141 0.245651 0.878788 La\n0.380475 0.753237 0.629534 La\n0.118263 0.373124 0.248719 La\n0.249233 0.867382 0.114825 La\n0.870071 0.619958 0.749238 La\n0.619737 0.248018 0.368095 La\n0.748585 0.138091 0.891602 La\n0.879853 0.746437 0.129487 La\n0.750245 0.635028 0.385207 La\n0.383989 0.133534 0.755552 La\n0.505702 0.502421 0.002761 Nb\n0.999719 0.001229 0.499924 Nb\n0.497884 0.494455 0.499355 Nb\n0.004956 0.000541 0.999666 Nb\n0.996766 0.497926 0.996044 Nb\n0.498757 0.003492 0.500701 Nb\n0.998430 0.495869 0.496583 Nb\n0.496857 0.002792 0.003019 Nb\n0.884727 0.972942 0.295938 O\n0.476238 0.588406 0.676982 O\n0.296170 0.325692 0.409534 O\n0.618863 0.699438 0.019723 O\n0.796906 0.889743 0.474217 O\n0.517652 0.620362 0.198978 O\n0.303682 0.482546 0.887045 O\n0.407720 0.820046 0.020695 O\n0.198163 0.583041 0.678081 O\n0.029255 0.325463 0.415680 O\n0.594916 0.915607 0.614636 O\n0.174500 0.202172 0.087946 O\n0.022841 0.199407 0.617428 O\n0.383167 0.585521 0.408493 O\n0.422495 0.820029 0.304232 O\n0.589605 0.913301 0.886939 O\n0.177940 0.474740 0.090626 O\n0.909968 0.019890 0.822331 O\n0.089760 0.609517 0.909849 O\n0.669424 0.080620 0.199870 O\n0.884547 0.399724 0.578758 O\n0.913422 0.298982 0.824156 O\n0.320723 0.906665 0.517528 O\n0.921088 0.110436 0.096159 O\n0.073429 0.872675 0.900165 O\n0.678343 0.100634 0.483409 O\n0.089897 0.700778 0.174163 O\n0.110472 0.592471 0.415244 O\n0.326278 0.907806 0.791755 O\n0.916346 0.389590 0.087553 O\n0.101800 0.981632 0.179299 O\n0.829475 0.531637 0.911590 O\n0.413130 0.085733 0.116124 O\n0.584872 0.169002 0.699704 O\n0.617201 0.415261 0.586107 O\n0.822570 0.805720 0.922065 O\n0.399657 0.070324 0.373240 O\n0.973167 0.799104 0.388312 O\n0.984435 0.680751 0.602344 O\n0.802298 0.429043 0.330302 O\n0.579302 0.171451 0.971658 O\n0.702126 0.530657 0.129841 O\n0.475310 0.389332 0.805255 O\n0.190869 0.113075 0.515605 O\n0.392595 0.312091 0.986917 O\n0.697748 0.676764 0.587581 O\n0.522122 0.411726 0.323188 O\n0.116043 0.020086 0.692922 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"La",
"Nb",
"O"
],
"chemical_system": "La-Li-Nb-O",
"density": 5.15774522162625,
"density_atomic": 0.08240623074173055,
"volume": 1067.8804164190071,
"volume_molar": 7.307870661957587,
"formula_full": "Li20 La12 Nb8 O48",
"formula_reduced": "Li5La3Nb2O12",
"formula_anonymous": "A2B3C5D12",
"energy": -688.40007329,
"energy_per_atom": -7.822728105568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.42407329,
"band_gap": 3.2385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 1
},
{
"id": "mp-18097",
"created_at": "2022-09-04T14:48:07.569650Z",
"structure_string": "V4 Zn3 P6 O24\n1.0\n6.442933 0.000000 0.000000\n-1.538138 7.839890 0.000000\n-3.013211 -3.214018 8.425805\nV Zn P O\n4 3 6 24\ndirect\n0.388387 0.459583 0.114120 V\n0.955698 0.284983 0.477173 V\n0.611613 0.540417 0.885880 V\n0.044302 0.715017 0.522827 V\n0.716169 0.188571 0.706702 Zn\n0.283831 0.811429 0.293298 Zn\n0.000000 0.000000 0.000000 Zn\n0.773518 0.854526 0.232371 P\n0.226482 0.145474 0.767629 P\n0.603362 0.770663 0.632951 P\n0.396638 0.229337 0.367049 P\n0.912643 0.407018 0.166174 P\n0.087357 0.592982 0.833826 P\n0.721245 0.966253 0.761545 O\n0.278755 0.033747 0.238455 O\n0.105890 0.788723 0.911918 O\n0.894110 0.211277 0.088082 O\n0.211432 0.946048 0.705675 O\n0.788568 0.053952 0.294325 O\n0.367449 0.760489 0.507556 O\n0.632551 0.239511 0.492444 O\n0.062770 0.543129 0.655813 O\n0.937230 0.456871 0.344187 O\n0.751904 0.721638 0.540175 O\n0.248096 0.278362 0.459825 O\n0.983192 0.816507 0.341202 O\n0.694588 0.458185 0.080522 O\n0.305412 0.541815 0.919478 O\n0.545488 0.734558 0.229477 O\n0.454512 0.265442 0.770523 O\n0.124025 0.537723 0.162956 O\n0.016808 0.183493 0.658798 O\n0.447508 0.360056 0.281466 O\n0.552492 0.639944 0.718534 O\n0.227565 0.200384 0.939254 O\n0.772435 0.799616 0.060746 O\n0.875975 0.462277 0.837044 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.783866191080949,
"density_atomic": 0.08693541582324428,
"volume": 425.6033015960701,
"volume_molar": 6.927143216573693,
"formula_full": "V4 Zn3 P6 O24",
"formula_reduced": "V4Zn3(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -286.6194928,
"energy_per_atom": -7.746472778378378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.3314928,
"band_gap": 1.7203000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.613000Z",
"spacegroup": 2
},
{
"id": "mp-21370",
"created_at": "2022-09-04T14:48:07.576004Z",
"structure_string": "Ba2 Eu1 Sb1 O6\n1.0\n0.000000 4.310597 4.310597\n4.310597 0.000000 4.310597\n4.310597 4.310597 0.000000\nBa Eu Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Sb\n0.765936 0.234064 0.765936 O\n0.234064 0.234064 0.765936 O\n0.765936 0.765936 0.234064 O\n0.765936 0.234064 0.234064 O\n0.234064 0.765936 0.234064 O\n0.234064 0.765936 0.765936 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-O-Sb",
"density": 6.67951782348493,
"density_atomic": 0.062424883042926566,
"volume": 160.19253080736226,
"volume_molar": 9.64701969222572,
"formula_full": "Ba2 Eu1 Sb1 O6",
"formula_reduced": "Ba2EuSbO6",
"formula_anonymous": "ABC2D6",
"energy": -76.4602855,
"energy_per_atom": -7.64602855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.3382855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0011345,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.067000Z",
"spacegroup": 225
},
{
"id": "mp-1041643",
"created_at": "2022-09-04T14:48:07.575431Z",
"structure_string": "Al1 Sb1 W2 O8\n1.0\n4.473179 0.277273 -2.390984\n-0.730983 4.777855 -2.385621\n-0.167582 -0.149772 6.838279\nAl Sb W O\n1 1 2 8\ndirect\n0.628976 0.770438 0.055924 Al\n0.149468 0.301230 0.152049 Sb\n0.896430 0.400126 0.631571 W\n0.404803 0.988012 0.574934 W\n0.216848 0.673740 0.895880 O\n0.559769 0.597651 0.438732 O\n0.141441 0.118414 0.733633 O\n0.572554 0.049581 0.344091 O\n0.652536 0.928924 0.881579 O\n0.012027 0.713272 0.268624 O\n0.100635 0.255722 0.417136 O\n0.660512 0.381391 0.801944 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Sb",
"W",
"O"
],
"chemical_system": "Al-O-Sb-W",
"density": 7.4377442100544675,
"density_atomic": 0.08340778239114821,
"volume": 143.8714668581516,
"volume_molar": 7.220118539728866,
"formula_full": "Al1 Sb1 W2 O8",
"formula_reduced": "AlSb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -99.32178661,
"energy_per_atom": -8.276815550833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.94978661,
"band_gap": 1.6134000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.693000Z",
"spacegroup": 1
},
{
"id": "mp-1182082",
"created_at": "2022-09-04T14:48:07.599481Z",
"structure_string": "Ca2 Al2 O4 F8\n1.0\n4.977718 0.000000 0.000000\n-2.204409 6.445948 0.000000\n-0.465845 -1.179461 6.946652\nCa Al O F\n2 2 4 8\ndirect\n0.645470 0.641367 0.767137 Ca\n0.354530 0.358633 0.232863 Ca\n0.012234 0.207288 0.702215 Al\n0.987766 0.792712 0.297785 Al\n0.180671 0.728758 0.783990 O\n0.819329 0.271242 0.216010 O\n0.870255 0.011132 0.455671 O\n0.129745 0.988868 0.544329 O\n0.778529 0.348617 0.718221 F\n0.221471 0.651383 0.281779 F\n0.805583 0.000887 0.815861 F\n0.194417 0.999113 0.184139 F\n0.274086 0.330299 0.903225 F\n0.725914 0.669701 0.096775 F\n0.751257 0.614058 0.438109 F\n0.248743 0.385942 0.561891 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O",
"density": 2.6082752465622243,
"density_atomic": 0.07178395010362422,
"volume": 222.89104983639226,
"volume_molar": 8.389257976618307,
"formula_full": "Ca2 Al2 O4 F8",
"formula_reduced": "CaAl(OF2)2",
"formula_anonymous": "ABC2D4",
"energy": -91.64312731,
"energy_per_atom": -5.727695456875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.30312731,
"band_gap": 0.252,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9974885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.172000Z",
"spacegroup": 2
},
{
"id": "mp-1084762",
"created_at": "2022-09-04T14:48:07.633512Z",
"structure_string": "Mn1 Re1 Pb2 O6\n1.0\n-4.080321 -4.080398 -0.000358\n-4.080625 -0.000055 -4.080770\n-0.000070 -4.080687 -4.080755\nMn Re Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n0.249965 0.250012 0.250009 Pb\n0.750035 0.749988 0.749991 Pb\n0.763602 0.236418 0.236417 O\n0.763592 0.236424 0.763559 O\n0.763600 0.763563 0.236416 O\n0.236398 0.763582 0.763583 O\n0.236408 0.763576 0.236441 O\n0.236400 0.236437 0.763584 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Re",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb-Re",
"density": 9.183918226577635,
"density_atomic": 0.07359121532930624,
"volume": 135.88578412860778,
"volume_molar": 8.183233193054502,
"formula_full": "Mn1 Re1 Pb2 O6",
"formula_reduced": "MnRe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -76.72523508,
"energy_per_atom": -7.672523508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.93523508,
"band_gap": 0.1757999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9893583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.657000Z",
"spacegroup": 225
},
{
"id": "mp-25923",
"created_at": "2022-09-04T14:48:07.598942Z",
"structure_string": "Li6 Mn9 P8 O32\n1.0\n9.285547 0.000000 0.000000\n-3.275083 8.302516 0.000000\n-1.778706 -2.608501 8.535782\nLi Mn P O\n6 9 8 32\ndirect\n0.024122 0.120553 0.361028 Li\n0.268514 0.767923 0.039504 Li\n0.359982 0.313998 0.313595 Li\n0.640018 0.686002 0.686405 Li\n0.731486 0.232077 0.960496 Li\n0.975878 0.879447 0.638972 Li\n0.000000 0.500000 0.500000 Mn\n0.043365 0.302951 0.796596 Mn\n0.422818 0.867336 0.716579 Mn\n0.000000 0.000000 0.000000 Mn\n0.466843 0.717801 0.319091 Mn\n0.500000 0.500000 0.000000 Mn\n0.533157 0.282199 0.680909 Mn\n0.577182 0.132664 0.283421 Mn\n0.956635 0.697049 0.203404 Mn\n0.713098 0.024030 0.600367 P\n0.900589 0.604471 0.834640 P\n0.718725 0.537913 0.341040 P\n0.661087 0.887866 0.045240 P\n0.338913 0.112134 0.954760 P\n0.281275 0.462087 0.658960 P\n0.099411 0.395529 0.165360 P\n0.286902 0.975970 0.399633 P\n0.885125 0.046974 0.685209 O\n0.971651 0.310099 0.999251 O\n0.962424 0.497501 0.727559 O\n0.669694 0.067169 0.098460 O\n0.715191 0.070584 0.446926 O\n0.881468 0.694331 0.435082 O\n0.742202 0.386365 0.384541 O\n0.657623 0.129671 0.716882 O\n0.834238 0.894985 0.104789 O\n0.114875 0.953026 0.314791 O\n0.028349 0.689901 0.000749 O\n0.037576 0.502499 0.272441 O\n0.330306 0.932831 0.901540 O\n0.284809 0.929416 0.553074 O\n0.118532 0.305669 0.564918 O\n0.257798 0.613635 0.615459 O\n0.342377 0.870329 0.283118 O\n0.165762 0.105015 0.895211 O\n0.116203 0.250938 0.228191 O\n0.292499 0.475119 0.836304 O\n0.266596 0.510021 0.153086 O\n0.599987 0.818223 0.864804 O\n0.436480 0.456711 0.629006 O\n0.587790 0.836217 0.561692 O\n0.456343 0.238440 0.886665 O\n0.543657 0.761560 0.113335 O\n0.412210 0.163783 0.438308 O\n0.563520 0.543289 0.370994 O\n0.400013 0.181777 0.135196 O\n0.733404 0.489979 0.846914 O\n0.707501 0.524881 0.163696 O\n0.883797 0.749062 0.771809 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.269989958382476,
"density_atomic": 0.08357996036009534,
"volume": 658.0524776876941,
"volume_molar": 7.205244814731006,
"formula_full": "Li6 Mn9 P8 O32",
"formula_reduced": "Li6Mn9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -436.67209796,
"energy_per_atom": -7.939492690181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.67609796,
"band_gap": 2.6601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.557000Z",
"spacegroup": 2
},
{
"id": "mp-26041",
"created_at": "2022-09-04T14:48:07.627367Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000183 0.000064 5.097195\n10.258469 0.001308 0.000367\n0.000895 6.877322 0.000091\nLi Fe P O\n4 4 4 16\ndirect\n0.695419 0.154024 0.212691 Li\n0.804609 0.654048 0.212633 Li\n0.304929 0.845944 0.712834 Li\n0.195039 0.345952 0.712784 Li\n0.196282 0.348415 0.212563 Fe\n0.303761 0.848374 0.212592 Fe\n0.803602 0.651580 0.712426 Fe\n0.696387 0.151632 0.712474 Fe\n0.692873 0.403057 0.463828 P\n0.193213 0.096954 0.963591 P\n0.306802 0.596944 0.963577 P\n0.807102 0.903046 0.463844 P\n0.608896 0.620659 0.966022 O\n0.891116 0.120678 0.966054 O\n0.390825 0.379164 0.466178 O\n0.109156 0.879129 0.466211 O\n0.185490 0.660048 0.148495 O\n0.685925 0.840162 0.649016 O\n0.814004 0.340221 0.649055 O\n0.314546 0.160090 0.148460 O\n0.740616 0.050969 0.461608 O\n0.759391 0.550977 0.461514 O\n0.260032 0.949070 0.961672 O\n0.239986 0.449070 0.961609 O\n0.195646 0.661675 0.776132 O\n0.804404 0.338205 0.276680 O\n0.304324 0.161665 0.776114 O\n0.695624 0.838247 0.276645 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9138391525902336,
"density_atomic": 0.07786187927301355,
"volume": 359.61115068673445,
"volume_molar": 7.734389172503876,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -211.48742988,
"energy_per_atom": -7.553122495714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.47142988,
"band_gap": 3.595,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.109000Z",
"spacegroup": 33
},
{
"id": "mp-1246783",
"created_at": "2022-09-04T14:48:07.629384Z",
"structure_string": "Hf2 Cr2 Ag2 S8\n1.0\n12.996641 0.000000 -5.666351\n0.000000 3.601837 0.000000\n-0.112943 0.000000 6.097538\nHf Cr Ag S\n2 2 2 8\ndirect\n0.753259 0.000000 0.767285 Hf\n0.253259 0.500000 0.767285 Hf\n0.246184 0.000000 0.232523 Cr\n0.746184 0.500000 0.232523 Cr\n0.001651 0.500000 0.519340 Ag\n0.501651 0.000000 0.519340 Ag\n0.138063 0.500000 0.985900 S\n0.866489 0.500000 0.034189 S\n0.638063 0.000000 0.985900 S\n0.366489 0.000000 0.034189 S\n0.143340 0.000000 0.467679 S\n0.851014 0.000000 0.493084 S\n0.643340 0.500000 0.467679 S\n0.351014 0.500000 0.493084 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Hf-S",
"density": 5.473295418840124,
"density_atomic": 0.04944698182480967,
"volume": 283.13153772664845,
"volume_molar": 12.178985527036623,
"formula_full": "Hf2 Cr2 Ag2 S8",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -94.98080946,
"energy_per_atom": -6.784343532857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.95680946,
"band_gap": 0.9164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.795000Z",
"spacegroup": 8
},
{
"id": "mp-758823",
"created_at": "2022-09-04T14:48:07.637264Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n5.159561 0.000000 0.000000\n0.000000 6.287923 0.000000\n0.000000 0.000000 11.005898\nLi Fe Si O\n8 4 4 16\ndirect\n0.287318 0.867983 0.073809 Li\n0.688714 0.119678 0.161168 Li\n0.188714 0.619678 0.338832 Li\n0.787318 0.367983 0.426191 Li\n0.212682 0.867983 0.573809 Li\n0.811286 0.119678 0.661168 Li\n0.311286 0.619678 0.838832 Li\n0.712682 0.367983 0.926191 Li\n0.689759 0.618311 0.166593 Fe\n0.189759 0.118311 0.333407 Fe\n0.810241 0.618311 0.666593 Fe\n0.310241 0.118311 0.833407 Fe\n0.190864 0.367963 0.088287 Si\n0.690864 0.867963 0.411713 Si\n0.309136 0.367963 0.588287 Si\n0.809136 0.867963 0.911713 Si\n0.696869 0.868219 0.051612 O\n0.870475 0.366073 0.088471 O\n0.288610 0.584093 0.162266 O\n0.294095 0.149497 0.158519 O\n0.794095 0.649497 0.341481 O\n0.788610 0.084093 0.337734 O\n0.370475 0.866073 0.411529 O\n0.196869 0.368219 0.448388 O\n0.803131 0.868219 0.551612 O\n0.629525 0.366073 0.588471 O\n0.211390 0.584093 0.662266 O\n0.205905 0.149497 0.658519 O\n0.705905 0.649497 0.841481 O\n0.711390 0.084093 0.837734 O\n0.129525 0.866073 0.911529 O\n0.303131 0.368219 0.948388 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.0100191965323493,
"density_atomic": 0.08961991518741602,
"volume": 357.06349345545107,
"volume_molar": 6.719645680768953,
"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.77187433,
"energy_per_atom": -7.2428710728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.75587433,
"band_gap": 2.6104000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.081000Z",
"spacegroup": 33
},
{
"id": "mp-643427",
"created_at": "2022-09-04T14:48:07.647103Z",
"structure_string": "Mn4 H8 S4 O20\n1.0\n-6.106485 0.000001 3.228865\n6.322585 0.000026 4.804540\n0.000012 8.092427 0.000028\nMn H S O\n4 8 4 20\ndirect\n0.999875 0.499834 0.999889 Mn\n0.000280 0.000199 0.499975 Mn\n0.500142 0.500246 0.499857 Mn\n0.499855 0.999642 0.000291 Mn\n0.656923 0.787872 0.289434 H\n0.156845 0.787815 0.789304 H\n0.843125 0.712203 0.289440 H\n0.343131 0.712166 0.789270 H\n0.343132 0.212170 0.710738 H\n0.843038 0.212091 0.210630 H\n0.156921 0.287926 0.710768 H\n0.656912 0.287870 0.210564 H\n0.750076 0.749943 0.836237 S\n0.249862 0.750020 0.336232 S\n0.250049 0.249994 0.163824 S\n0.749895 0.249962 0.663815 S\n0.750052 0.750091 0.360829 O\n0.249960 0.749932 0.860663 O\n0.250057 0.250082 0.639354 O\n0.749962 0.249954 0.139186 O\n0.229433 0.894537 0.440532 O\n0.729532 0.894470 0.940507 O\n0.270410 0.605549 0.440513 O\n0.770581 0.605447 0.940540 O\n0.770150 0.105488 0.559440 O\n0.270333 0.105408 0.059402 O\n0.729618 0.394603 0.559414 O\n0.229864 0.394495 0.059451 O\n0.555802 0.664843 0.727741 O\n0.055815 0.664636 0.227582 O\n0.944230 0.835343 0.727687 O\n0.444133 0.835172 0.227766 O\n0.444391 0.335227 0.272343 O\n0.944388 0.335040 0.772152 O\n0.055670 0.164943 0.272260 O\n0.555558 0.164788 0.772370 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.7882595457752677,
"density_atomic": 0.08941265338924445,
"volume": 402.6275771425712,
"volume_molar": 6.735222065028673,
"formula_full": "Mn4 H8 S4 O20",
"formula_reduced": "MnH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -244.27787578,
"energy_per_atom": -6.785496549444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.86587578,
"band_gap": 3.3472,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.227000Z",
"spacegroup": 15
}
]
}