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_stable&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=4",
"results": [
{
"id": "mp-754979",
"created_at": "2022-09-04T14:44:05.942020Z",
"structure_string": "Y6 Al2 O12\n1.0\n4.452415 -5.575643 0.000000\n4.452415 5.575643 0.000000\n0.000000 0.000000 5.401604\nY Al O\n6 2 12\ndirect\n0.086675 0.298744 0.469889 Y\n0.298744 0.086675 0.969889 Y\n0.602596 0.397404 0.424271 Y\n0.397404 0.602596 0.924271 Y\n0.913325 0.701256 0.969889 Y\n0.701256 0.913325 0.469889 Y\n0.804843 0.195157 0.006258 Al\n0.195157 0.804843 0.506258 Al\n0.323298 0.355285 0.198349 O\n0.355285 0.323298 0.698349 O\n0.584487 0.110002 0.170616 O\n0.110002 0.584487 0.670616 O\n0.954258 0.045742 0.129216 O\n0.786250 0.213750 0.678596 O\n0.213750 0.786250 0.178596 O\n0.045742 0.954258 0.629216 O\n0.889998 0.415513 0.170616 O\n0.415513 0.889998 0.670616 O\n0.676702 0.644715 0.698349 O\n0.644715 0.676702 0.198349 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Al",
"O"
],
"chemical_system": "Al-O-Y",
"density": 4.8257090874776525,
"density_atomic": 0.07457386665174874,
"volume": 268.19046534622737,
"volume_molar": 8.075403664024417,
"formula_full": "Y6 Al2 O12",
"formula_reduced": "Y3AlO6",
"formula_anonymous": "AB3C6",
"energy": -182.39960535,
"energy_per_atom": -9.1199802675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.15560535,
"band_gap": 4.374099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.787000Z",
"spacegroup": 36
},
{
"id": "mp-774345",
"created_at": "2022-09-04T14:44:05.942179Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n8.364079 0.072453 0.173692\n-4.032389 7.363556 0.041328\n4.335579 2.671098 7.458065\nLi Mn P O\n4 4 6 24\ndirect\n0.465317 0.228336 0.139625 Li\n0.354438 0.355231 0.452692 Li\n0.645562 0.644769 0.547308 Li\n0.534683 0.771664 0.860375 Li\n0.202304 0.853961 0.444794 Mn\n0.209025 0.352635 0.924531 Mn\n0.790975 0.647365 0.075469 Mn\n0.797696 0.146039 0.555206 Mn\n0.286207 0.540125 0.252692 P\n0.287240 0.758903 0.750114 P\n0.007294 0.043123 0.737923 P\n0.992706 0.956877 0.262077 P\n0.712760 0.241097 0.249886 P\n0.713793 0.459875 0.747308 P\n0.188333 0.982960 0.266996 O\n0.211786 0.674155 0.316943 O\n0.325153 0.542097 0.068411 O\n0.106644 0.119505 0.091874 O\n0.120557 0.326778 0.394617 O\n0.250413 0.752725 0.599924 O\n0.077567 0.690781 0.941280 O\n0.497947 0.599571 0.245984 O\n0.472676 0.956499 0.727450 O\n0.150932 0.247003 0.729424 O\n0.364936 0.621383 0.750689 O\n0.183181 0.041476 0.555679 O\n0.816819 0.958524 0.444321 O\n0.635064 0.378617 0.249311 O\n0.849068 0.752997 0.270576 O\n0.527324 0.043501 0.272550 O\n0.502053 0.400429 0.754016 O\n0.922433 0.309219 0.058720 O\n0.749587 0.247275 0.400076 O\n0.879443 0.673222 0.605383 O\n0.893356 0.880495 0.908126 O\n0.674847 0.457903 0.931589 O\n0.788214 0.325845 0.683057 O\n0.811667 0.017040 0.733004 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9948408867611893,
"density_atomic": 0.08385002315942423,
"volume": 453.1900954606836,
"volume_molar": 7.182038278689667,
"formula_full": "Li4 Mn4 P6 O24",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -288.99621032000005,
"energy_per_atom": -7.605163429473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.83621032,
"band_gap": 0.9609,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0003976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.450000Z",
"spacegroup": 2
},
{
"id": "mp-867984",
"created_at": "2022-09-04T14:44:05.699788Z",
"structure_string": "Pb12 N4 O24\n1.0\n5.694080 0.000000 0.000000\n0.000000 8.927776 0.000000\n0.000000 0.000000 14.326589\nPb N O\n12 4 24\ndirect\n0.101981 0.733027 0.836531 Pb\n0.601981 0.266973 0.163469 Pb\n0.601981 0.733027 0.663469 Pb\n0.101981 0.266973 0.336531 Pb\n0.083458 0.043466 0.665295 Pb\n0.583458 0.956534 0.334705 Pb\n0.583458 0.043466 0.834705 Pb\n0.083458 0.956534 0.165295 Pb\n0.092929 0.425037 0.664869 Pb\n0.592929 0.574963 0.335131 Pb\n0.592929 0.425037 0.835131 Pb\n0.092929 0.574963 0.164869 Pb\n0.066360 0.730582 0.489480 N\n0.566360 0.269418 0.510520 N\n0.566360 0.730582 0.010520 N\n0.066360 0.269418 0.989480 N\n0.851688 0.572344 0.755063 O\n0.351688 0.427656 0.244937 O\n0.351688 0.572344 0.744937 O\n0.851688 0.427656 0.255063 O\n0.848214 0.896021 0.757009 O\n0.348214 0.103979 0.242991 O\n0.348214 0.896021 0.742991 O\n0.848214 0.103979 0.257009 O\n0.115932 0.730619 0.577618 O\n0.615932 0.269381 0.422382 O\n0.615932 0.730619 0.922382 O\n0.115932 0.269381 0.077618 O\n0.252700 0.231798 0.756769 O\n0.752700 0.768202 0.243231 O\n0.752700 0.231798 0.743231 O\n0.252700 0.768202 0.256769 O\n0.029256 0.853958 0.449646 O\n0.529256 0.146042 0.550354 O\n0.529256 0.853958 0.050354 O\n0.029256 0.146042 0.949646 O\n0.054381 0.607847 0.447101 O\n0.554381 0.392153 0.552899 O\n0.554381 0.607847 0.052899 O\n0.054381 0.392153 0.947101 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pb",
"N",
"O"
],
"chemical_system": "N-O-Pb",
"density": 6.672290923350188,
"density_atomic": 0.054922505311925364,
"volume": 728.2988962871432,
"volume_molar": 10.964796171984544,
"formula_full": "Pb12 N4 O24",
"formula_reduced": "Pb3NO6",
"formula_anonymous": "AB3C6",
"energy": -243.52804637,
"energy_per_atom": -6.08820115925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.04004637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.011346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.501000Z",
"spacegroup": 29
},
{
"id": "mp-1022728",
"created_at": "2022-09-04T14:44:05.788210Z",
"structure_string": "Cu3 O2\n1.0\n-2.022982 2.022982 3.673617\n2.022982 -2.022982 3.673617\n2.022982 2.022982 -3.673617\nCu O\n3 2\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 6.147635985624615,
"density_atomic": 0.08314422696397622,
"volume": 60.13646626561749,
"volume_molar": 7.243005293210802,
"formula_full": "Cu3 O2",
"formula_reduced": "Cu3O2",
"formula_anonymous": "A2B3",
"energy": -25.210835749999998,
"energy_per_atom": -5.042167149999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.83683575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.213000Z",
"spacegroup": 139
},
{
"id": "mp-21798",
"created_at": "2022-09-04T14:44:06.018000Z",
"structure_string": "Na8 Mo8 P8 O48\n1.0\n12.221190 0.000000 0.000000\n0.000000 6.455921 0.000000\n0.000000 6.194191 12.271772\nNa Mo P O\n8 8 8 48\ndirect\n0.825418 0.105744 0.846549 Na\n0.325418 0.894256 0.653451 Na\n0.174582 0.894256 0.153451 Na\n0.674582 0.105744 0.346549 Na\n0.702007 0.566401 0.889720 Na\n0.202007 0.433599 0.610280 Na\n0.297993 0.433599 0.110280 Na\n0.797993 0.566401 0.389720 Na\n0.896069 0.643703 0.612757 Mo\n0.396069 0.356297 0.887243 Mo\n0.103931 0.356297 0.387243 Mo\n0.603931 0.643703 0.112757 Mo\n0.604255 0.115254 0.630488 Mo\n0.104255 0.884746 0.869512 Mo\n0.395745 0.884746 0.369512 Mo\n0.895745 0.115254 0.130488 Mo\n0.958950 0.135841 0.622795 P\n0.458950 0.864159 0.877205 P\n0.041050 0.864159 0.377205 P\n0.541050 0.135841 0.122795 P\n0.614274 0.683525 0.562825 P\n0.114274 0.316475 0.937175 P\n0.385726 0.316475 0.437175 P\n0.885726 0.683525 0.062825 P\n0.831477 0.517448 0.740684 O\n0.331477 0.482552 0.759316 O\n0.168523 0.482552 0.259316 O\n0.668523 0.517448 0.240684 O\n0.534159 0.405830 0.857184 O\n0.034159 0.594170 0.642816 O\n0.465841 0.594170 0.142816 O\n0.965841 0.405830 0.357184 O\n0.704235 0.023778 0.732202 O\n0.204235 0.976222 0.767798 O\n0.295765 0.976222 0.267798 O\n0.795765 0.023778 0.232202 O\n0.676742 0.222530 0.507827 O\n0.176742 0.777470 0.992173 O\n0.323258 0.777470 0.492173 O\n0.823258 0.222530 0.007827 O\n0.569063 0.796125 0.937500 O\n0.736456 0.711469 0.529494 O\n0.069063 0.203875 0.562500 O\n0.930937 0.796125 0.437500 O\n0.975020 0.019529 0.746781 O\n0.475020 0.980471 0.753219 O\n0.024980 0.980471 0.253219 O\n0.524980 0.019529 0.246781 O\n0.582210 0.424295 0.628734 O\n0.082210 0.575705 0.871266 O\n0.417790 0.575705 0.371266 O\n0.917790 0.424295 0.128734 O\n0.587505 0.795167 0.639525 O\n0.087505 0.204833 0.860475 O\n0.412495 0.204833 0.360475 O\n0.912495 0.795167 0.139525 O\n0.606206 0.969822 0.088804 O\n0.106206 0.030178 0.411196 O\n0.393794 0.030178 0.911196 O\n0.893794 0.969822 0.588804 O\n0.617231 0.352221 0.088488 O\n0.117231 0.647779 0.411512 O\n0.382769 0.647779 0.911512 O\n0.882769 0.352221 0.588488 O\n0.549737 0.806110 0.456369 O\n0.049737 0.193890 0.043631 O\n0.450263 0.193890 0.543631 O\n0.950263 0.806110 0.956369 O\n0.763544 0.711469 0.029494 O\n0.263544 0.288531 0.470506 O\n0.236456 0.288531 0.970506 O\n0.430937 0.203875 0.062500 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-Na-O-P",
"density": 3.3737936043979193,
"density_atomic": 0.0743624200865778,
"volume": 968.2309951205553,
"volume_molar": 8.09836575112619,
"formula_full": "Na8 Mo8 P8 O48",
"formula_reduced": "NaMoPO6",
"formula_anonymous": "ABCD6",
"energy": -547.1803290500001,
"energy_per_atom": -7.599726792361112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.5883290500001,
"band_gap": 2.4843,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.308000Z",
"spacegroup": 14
},
{
"id": "mp-849585",
"created_at": "2022-09-04T14:44:06.040071Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.811388 0.000000 0.000000\n-2.725121 8.443835 0.000000\n-1.548874 -2.192716 10.123564\nLi Mn B O\n10 12 12 36\ndirect\n0.207457 0.913725 0.189246 Li\n0.906305 0.187880 0.205872 Li\n0.505804 0.522748 0.227316 Li\n0.455431 0.152571 0.438756 Li\n0.152526 0.437201 0.452581 Li\n0.703858 0.405865 0.690030 Li\n0.399460 0.683570 0.704926 Li\n0.013612 0.028822 0.733800 Li\n0.659893 0.938661 0.953300 Li\n0.258890 0.278859 0.981236 Li\n0.820104 0.805527 0.189631 Mn\n0.523637 0.167453 0.151924 Mn\n0.146496 0.537658 0.155744 Mn\n0.769336 0.425279 0.410459 Mn\n0.418099 0.767444 0.414304 Mn\n0.068873 0.060173 0.436490 Mn\n0.015433 0.665402 0.659941 Mn\n0.655023 0.022411 0.660018 Mn\n0.323111 0.307738 0.685007 Mn\n0.271760 0.908849 0.905401 Mn\n0.899311 0.277561 0.909152 Mn\n0.591016 0.564262 0.926279 Mn\n0.464047 0.791693 0.124004 B\n0.797418 0.471668 0.133429 B\n0.002867 0.006085 0.005079 B\n0.246262 0.253725 0.250945 B\n0.707192 0.044914 0.362817 B\n0.041247 0.702515 0.366946 B\n0.489835 0.487156 0.499002 B\n0.290206 0.952054 0.622798 B\n0.957674 0.292893 0.624801 B\n0.744162 0.752783 0.749178 B\n0.219119 0.540994 0.881779 B\n0.542213 0.206545 0.877546 B\n0.873629 0.984375 0.073050 O\n0.479039 0.915597 0.058114 O\n0.105337 0.918178 0.019020 O\n0.814960 0.604781 0.073734 O\n0.574285 0.707468 0.127106 O\n0.909444 0.388847 0.124169 O\n0.336520 0.747382 0.191719 O\n0.673340 0.423255 0.199733 O\n0.275170 0.369257 0.172017 O\n0.812609 0.956715 0.343818 O\n0.043375 0.825597 0.295578 O\n0.722296 0.175402 0.302767 O\n0.339725 0.152006 0.259324 O\n0.940105 0.668592 0.451849 O\n0.147548 0.613490 0.346189 O\n0.518419 0.589488 0.412395 O\n0.122753 0.238270 0.321940 O\n0.593613 0.004769 0.440941 O\n0.974133 0.413922 0.553688 O\n0.578263 0.381552 0.511131 O\n0.395755 0.863582 0.611488 O\n0.368774 0.484768 0.572315 O\n0.794819 0.882246 0.689719 O\n0.298723 0.074655 0.552276 O\n0.815372 0.634138 0.743909 O\n0.838581 0.263186 0.700187 O\n0.178243 0.919946 0.704205 O\n0.058877 0.199162 0.621855 O\n0.616363 0.741557 0.818540 O\n0.219969 0.658302 0.809484 O\n0.556079 0.329928 0.807625 O\n0.324550 0.453994 0.874183 O\n0.649499 0.120453 0.871719 O\n0.423277 0.170774 0.952534 O\n0.107014 0.501907 0.964404 O\n0.030989 0.122532 0.926597 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.162240494068669,
"density_atomic": 0.09293526543437135,
"volume": 753.2124610913423,
"volume_molar": 6.479930661254409,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.83254494,
"energy_per_atom": -8.011893499142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.08454494,
"band_gap": 0.1475999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.365000Z",
"spacegroup": 1
},
{
"id": "mp-18310",
"created_at": "2022-09-04T14:44:06.259254Z",
"structure_string": "Si6 Ag6 Sn4 P12\n1.0\n-5.236954 5.236954 5.236954\n5.236954 -5.236954 5.236954\n5.236954 5.236954 -5.236954\nSi Ag Sn P\n6 6 4 12\ndirect\n0.250000 0.750000 0.500000 Si\n0.750000 0.500000 0.250000 Si\n0.750000 0.250000 0.500000 Si\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.250000 0.500000 0.750000 Si\n0.198949 0.000000 0.198949 Ag\n0.000000 0.801051 0.801051 Ag\n0.000000 0.198949 0.198949 Ag\n0.801051 0.801051 0.000000 Ag\n0.801051 0.000000 0.801051 Ag\n0.198949 0.198949 0.000000 Ag\n0.000000 0.000000 0.590468 Sn\n0.590468 0.000000 0.000000 Sn\n0.000000 0.590468 0.000000 Sn\n0.409532 0.409532 0.409532 Sn\n0.000000 0.499128 0.247646 P\n0.499128 0.000000 0.247646 P\n0.500872 0.748518 0.500872 P\n0.247646 0.499128 0.000000 P\n0.748518 0.500872 0.500872 P\n0.251482 0.752354 0.752354 P\n0.752354 0.251482 0.752354 P\n0.247646 0.000000 0.499128 P\n0.500872 0.500872 0.748518 P\n0.000000 0.247646 0.499128 P\n0.752354 0.752354 0.251482 P\n0.499128 0.247646 0.000000 P\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Si",
"Ag",
"Sn",
"P"
],
"chemical_system": "Ag-P-Si-Sn",
"density": 4.804503081356332,
"density_atomic": 0.04873733326523812,
"volume": 574.5082490996895,
"volume_molar": 12.35631979949812,
"formula_full": "Si6 Ag6 Sn4 P12",
"formula_reduced": "Si3Ag3(SnP3)2",
"formula_anonymous": "A2B3C3D6",
"energy": -134.13897458,
"energy_per_atom": -4.7906776635714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.13897458,
"band_gap": 0.2673000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.651000Z",
"spacegroup": 217
},
{
"id": "mp-1012435",
"created_at": "2022-09-04T14:44:06.285882Z",
"structure_string": "Pb2 S2\n1.0\n2.075073 -3.594132 0.000000\n2.075073 3.594132 0.000000\n0.000000 0.000000 7.639411\nPb S\n2 2\ndirect\n0.000000 0.000000 0.489508 Pb\n0.000000 0.000000 0.989508 Pb\n0.333333 0.666667 0.689692 S\n0.666667 0.333333 0.189692 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 6.973342447574065,
"density_atomic": 0.03510287739659902,
"volume": 113.9507726049701,
"volume_molar": 17.155689808447047,
"formula_full": "Pb2 S2",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -18.61047004,
"energy_per_atom": -4.65261751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.60447004,
"band_gap": 0.5949,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.029000Z",
"spacegroup": 186
},
{
"id": "mp-1392820",
"created_at": "2022-09-04T14:44:06.307089Z",
"structure_string": "Mn4 Zn1 O8\n1.0\n5.281115 -2.999143 0.000000\n5.281115 2.999143 0.000000\n3.577902 0.000000 4.907510\nMn Zn O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Zn\n0.295824 0.749310 0.749310 O\n0.250690 0.250690 0.704176 O\n0.704176 0.250690 0.250690 O\n0.250690 0.704176 0.250690 O\n0.268876 0.268876 0.268876 O\n0.731124 0.731124 0.731124 O\n0.749310 0.295824 0.749310 O\n0.749310 0.749310 0.295824 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.413158991606063,
"density_atomic": 0.08362369727599124,
"volume": 155.45832609020937,
"volume_molar": 7.201476323301702,
"formula_full": "Mn4 Zn1 O8",
"formula_reduced": "Mn4ZnO8",
"formula_anonymous": "AB4C8",
"energy": -101.14610809,
"energy_per_atom": -7.780469853076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.97810809,
"band_gap": 0.0387000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9937181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.074000Z",
"spacegroup": 166
},
{
"id": "mp-1222863",
"created_at": "2022-09-04T14:44:05.831677Z",
"structure_string": "La1 Y3 Ti4 O12\n1.0\n7.751413 0.000000 0.000000\n0.000000 5.398554 0.000000\n0.000000 0.000095 5.736306\nLa Y Ti O\n1 3 4 12\ndirect\n0.000000 0.482762 0.435440 La\n0.000000 0.021926 0.930136 Y\n0.500000 0.520842 0.573635 Y\n0.500000 0.982044 0.071293 Y\n0.253618 0.000083 0.501225 Ti\n0.747457 0.499167 0.000254 Ti\n0.746382 0.000083 0.501225 Ti\n0.252543 0.499167 0.000254 Ti\n0.198504 0.183859 0.191229 O\n0.797192 0.301066 0.706928 O\n0.691532 0.805409 0.801251 O\n0.309098 0.690828 0.303376 O\n0.308468 0.805409 0.801251 O\n0.690902 0.690828 0.303376 O\n0.801496 0.183859 0.191229 O\n0.202808 0.301066 0.706928 O\n0.000000 0.614962 0.023324 O\n0.000000 0.911858 0.540705 O\n0.500000 0.385821 0.960176 O\n0.500000 0.118961 0.456768 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Y",
"Ti",
"O"
],
"chemical_system": "La-O-Ti-Y",
"density": 5.458604118380954,
"density_atomic": 0.08331810013634758,
"volume": 240.04387962844325,
"volume_molar": 7.22789015849491,
"formula_full": "La1 Y3 Ti4 O12",
"formula_reduced": "LaY3Ti4O12",
"formula_anonymous": "AB3C4D12",
"energy": -187.46252289,
"energy_per_atom": -9.3731261445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.21852289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.642000Z",
"spacegroup": 6
},
{
"id": "mp-1211804",
"created_at": "2022-09-04T14:44:05.941464Z",
"structure_string": "K6 Na14 Tl18 Cd1\n1.0\n10.856136 0.000000 0.000000\n0.000000 10.856136 0.000000\n0.000000 0.000000 10.856136\nK Na Tl Cd\n6 14 18 1\ndirect\n0.187559 0.000000 0.500000 K\n0.812441 0.000000 0.500000 K\n0.500000 0.187559 0.000000 K\n0.500000 0.812441 0.000000 K\n0.000000 0.500000 0.187559 K\n0.000000 0.500000 0.812441 K\n0.281062 0.281062 0.281062 Na\n0.718938 0.718938 0.718938 Na\n0.718938 0.718938 0.281062 Na\n0.718938 0.281062 0.718938 Na\n0.281062 0.281062 0.718938 Na\n0.281062 0.718938 0.281062 Na\n0.281062 0.718938 0.718938 Na\n0.718938 0.281062 0.281062 Na\n0.330159 0.500000 0.000000 Na\n0.669841 0.500000 0.000000 Na\n0.000000 0.330159 0.500000 Na\n0.000000 0.669841 0.500000 Na\n0.500000 0.000000 0.330159 Na\n0.500000 0.000000 0.669841 Na\n0.000000 0.154955 0.253900 Tl\n0.000000 0.845045 0.746100 Tl\n0.000000 0.845045 0.253900 Tl\n0.000000 0.154955 0.746100 Tl\n0.253900 0.000000 0.154955 Tl\n0.746100 0.000000 0.845045 Tl\n0.253900 0.000000 0.845045 Tl\n0.746100 0.000000 0.154955 Tl\n0.154955 0.253900 0.000000 Tl\n0.845045 0.746100 0.000000 Tl\n0.154955 0.746100 0.000000 Tl\n0.845045 0.253900 0.000000 Tl\n0.279831 0.500000 0.500000 Tl\n0.720169 0.500000 0.500000 Tl\n0.500000 0.279831 0.500000 Tl\n0.500000 0.720169 0.500000 Tl\n0.500000 0.500000 0.279831 Tl\n0.500000 0.500000 0.720169 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 39,
"nelements": 4,
"elements": [
"K",
"Na",
"Tl",
"Cd"
],
"chemical_system": "Cd-K-Na-Tl",
"density": 5.64272040367714,
"density_atomic": 0.03048167169180141,
"volume": 1279.4573865346679,
"volume_molar": 19.756596097778203,
"formula_full": "K6 Na14 Tl18 Cd1",
"formula_reduced": "K6Na14Tl18Cd",
"formula_anonymous": "AB6C14D18",
"energy": -73.35731954,
"energy_per_atom": -1.8809569112820514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.35731954,
"band_gap": 0.0019999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.065000Z",
"spacegroup": 200
},
{
"id": "mp-1212951",
"created_at": "2022-09-04T14:44:05.408316Z",
"structure_string": "Fe4 H16 N8 F20\n1.0\n6.356666 0.000000 0.000000\n0.000000 7.660688 0.000000\n0.000000 0.000000 11.205292\nFe H N F\n4 16 8 20\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.504930 0.250000 0.775045 H\n0.495070 0.750000 0.224955 H\n0.995070 0.750000 0.275045 H\n0.004930 0.250000 0.724955 H\n0.359757 0.250000 0.900660 H\n0.640243 0.750000 0.099340 H\n0.140243 0.750000 0.400660 H\n0.859757 0.250000 0.599340 H\n0.088983 0.139091 0.604335 H\n0.911017 0.860909 0.395665 H\n0.411017 0.860909 0.104335 H\n0.911017 0.639091 0.395665 H\n0.588983 0.139091 0.895665 H\n0.088983 0.360909 0.604335 H\n0.588983 0.360909 0.895665 H\n0.411017 0.639091 0.104335 H\n0.010205 0.250000 0.633055 N\n0.989795 0.750000 0.366945 N\n0.489795 0.750000 0.133055 N\n0.510205 0.250000 0.866945 N\n0.025452 0.250000 0.322629 N\n0.974548 0.750000 0.677371 N\n0.474548 0.750000 0.822629 N\n0.525452 0.250000 0.177371 N\n0.400087 0.554348 0.351111 F\n0.599913 0.445652 0.648889 F\n0.099913 0.445652 0.851111 F\n0.599913 0.054348 0.648889 F\n0.900087 0.554348 0.148889 F\n0.400087 0.945652 0.351111 F\n0.900087 0.945652 0.148889 F\n0.099913 0.054348 0.851111 F\n0.263802 0.049558 0.063212 F\n0.736198 0.950442 0.936788 F\n0.236198 0.950442 0.563212 F\n0.736198 0.549558 0.936788 F\n0.763802 0.049558 0.436788 F\n0.263802 0.450442 0.063212 F\n0.763802 0.450442 0.436788 F\n0.236198 0.549558 0.563212 F\n0.408783 0.250000 0.480101 F\n0.591217 0.750000 0.519899 F\n0.091217 0.750000 0.980101 F\n0.908783 0.250000 0.019899 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-N",
"density": 2.2261792126697775,
"density_atomic": 0.0879672248452446,
"volume": 545.657772931265,
"volume_molar": 6.845891490375407,
"formula_full": "Fe4 H16 N8 F20",
"formula_reduced": "FeH4N2F5",
"formula_anonymous": "AB2C4D5",
"energy": -243.94161431,
"energy_per_atom": -5.082116964791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.78961431,
"band_gap": 0.4173,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0011365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.042000Z",
"spacegroup": 62
}
]
}