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=10385",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10383",
"results": [
{
"id": "mp-1076711",
"created_at": "2022-09-04T14:45:25.945875Z",
"structure_string": "Sr1 Cu1 O3\n1.0\n3.884508 0.000000 0.000000\n0.000000 3.884508 0.000000\n0.000000 0.000000 3.884508\nSr Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr",
"density": 5.642249841707655,
"density_atomic": 0.085302536202775,
"volume": 58.61490434603682,
"volume_molar": 7.05974409211539,
"formula_full": "Sr1 Cu1 O3",
"formula_reduced": "SrCuO3",
"formula_anonymous": "ABC3",
"energy": -29.33635364,
"energy_per_atom": -5.867270727999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.27535364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0174781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.525000Z",
"spacegroup": 221
},
{
"id": "mp-7761",
"created_at": "2022-09-04T14:45:25.947961Z",
"structure_string": "Sb1\n1.0\n-1.892661 1.892661 1.892661\n1.892661 -1.892661 1.892661\n1.892661 1.892661 -1.892661\nSb\n1\ndirect\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Sb"
],
"chemical_system": "Sb",
"density": 7.455473759771788,
"density_atomic": 0.036874106791514365,
"volume": 27.119300967857598,
"volume_molar": 16.33162477412427,
"formula_full": "Sb1",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy": -3.8904761,
"energy_per_atom": -3.8904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.8904761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.477000Z",
"spacegroup": 229
},
{
"id": "mp-2697",
"created_at": "2022-09-04T14:45:25.948725Z",
"structure_string": "Sr1 O2\n1.0\n-1.786652 1.786652 3.410290\n1.786652 -1.786652 3.410290\n1.786652 1.786652 -3.410290\nSr O\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.389346 0.389346 0.000000 O\n0.610654 0.610654 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sr",
"O"
],
"chemical_system": "O-Sr",
"density": 4.561601010629373,
"density_atomic": 0.06889536607906516,
"volume": 43.54429290000671,
"volume_molar": 8.740995371283633,
"formula_full": "Sr1 O2",
"formula_reduced": "SrO2",
"formula_anonymous": "AB2",
"energy": -18.2017338,
"energy_per_atom": -6.0672445999999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.2717338,
"band_gap": 2.8495000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.332000Z",
"spacegroup": 139
},
{
"id": "mp-542724",
"created_at": "2022-09-04T14:45:25.972435Z",
"structure_string": "La2 Nb2 O8\n1.0\n5.850338 3.785675 0.000000\n-5.850338 3.785675 0.000000\n0.000000 3.673856 3.903858\nLa Nb O\n2 2 8\ndirect\n0.126715 0.873285 0.250000 La\n0.873285 0.126715 0.750000 La\n0.615113 0.384887 0.250000 Nb\n0.384887 0.615113 0.750000 Nb\n0.137077 0.553121 0.662182 O\n0.446879 0.862923 0.837818 O\n0.862923 0.446879 0.337818 O\n0.553121 0.137077 0.162182 O\n0.779972 0.708413 0.827605 O\n0.291587 0.220028 0.672395 O\n0.220028 0.291587 0.172395 O\n0.708413 0.779972 0.327605 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Nb",
"O"
],
"chemical_system": "La-Nb-O",
"density": 5.68123618228928,
"density_atomic": 0.06939576269596746,
"volume": 172.92122074619567,
"volume_molar": 8.677966097705188,
"formula_full": "La2 Nb2 O8",
"formula_reduced": "LaNbO4",
"formula_anonymous": "ABC4",
"energy": -112.34020945,
"energy_per_atom": -9.361684120833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.84420945,
"band_gap": 3.6083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.786000Z",
"spacegroup": 15
},
{
"id": "mp-1195436",
"created_at": "2022-09-04T14:45:26.060211Z",
"structure_string": "Cd12 B4 P4 O28\n1.0\n5.169412 0.000000 0.000000\n0.000000 8.980562 0.000000\n0.000000 0.000000 13.494923\nCd B P O\n12 4 4 28\ndirect\n0.998212 0.903606 0.136609 Cd\n0.498212 0.096394 0.863391 Cd\n0.498212 0.403606 0.363391 Cd\n0.998212 0.596394 0.636609 Cd\n0.014220 0.910682 0.402408 Cd\n0.514220 0.089318 0.597592 Cd\n0.514220 0.410682 0.097592 Cd\n0.014220 0.589318 0.902408 Cd\n0.000380 0.238590 0.246748 Cd\n0.500380 0.761410 0.753252 Cd\n0.500380 0.738590 0.253252 Cd\n0.000380 0.261410 0.746748 Cd\n0.998609 0.569306 0.226903 B\n0.498609 0.430694 0.773097 B\n0.498609 0.069306 0.273097 B\n0.998609 0.930694 0.726903 B\n0.022808 0.229480 0.996277 P\n0.522808 0.770520 0.003723 P\n0.522808 0.729480 0.503723 P\n0.022808 0.270520 0.496277 P\n0.324614 0.244778 0.990623 O\n0.824614 0.755222 0.009377 O\n0.824614 0.744778 0.509377 O\n0.324614 0.255222 0.490623 O\n0.940153 0.139564 0.089570 O\n0.440153 0.860436 0.910430 O\n0.440153 0.639564 0.410430 O\n0.940153 0.360436 0.589570 O\n0.897254 0.386743 0.003802 O\n0.397254 0.613257 0.996198 O\n0.397254 0.886743 0.496198 O\n0.897254 0.113257 0.503802 O\n0.433955 0.855494 0.098096 O\n0.933955 0.144506 0.901904 O\n0.933955 0.355494 0.401904 O\n0.433955 0.644506 0.598096 O\n0.063470 0.716598 0.247002 O\n0.563470 0.283402 0.752998 O\n0.563470 0.216598 0.252998 O\n0.063470 0.783402 0.747002 O\n0.189325 0.460413 0.218018 O\n0.689325 0.539587 0.781982 O\n0.689325 0.960413 0.281982 O\n0.189325 0.039587 0.718018 O\n0.236781 0.032827 0.280402 O\n0.736781 0.967173 0.719598 O\n0.736781 0.532827 0.219598 O\n0.236781 0.467173 0.780402 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cd",
"B",
"P",
"O"
],
"chemical_system": "B-Cd-O-P",
"density": 5.205800292411143,
"density_atomic": 0.0766171802159297,
"volume": 626.4913412986737,
"volume_molar": 7.8600396712954455,
"formula_full": "Cd12 B4 P4 O28",
"formula_reduced": "Cd3BPO7",
"formula_anonymous": "ABC3D7",
"energy": -302.99326296,
"energy_per_atom": -6.312359645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.75726296,
"band_gap": 2.0403,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.751000Z",
"spacegroup": 33
},
{
"id": "mp-23784",
"created_at": "2022-09-04T14:45:25.974355Z",
"structure_string": "Na8 B8 H64 O16\n1.0\n6.893439 0.000000 0.000000\n0.000000 10.320366 0.000000\n0.000000 0.000000 12.067555\nNa B H O\n8 8 64 16\ndirect\n0.952589 0.829331 0.987853 Na\n0.452589 0.170669 0.512147 Na\n0.547411 0.329331 0.012147 Na\n0.047411 0.670669 0.487853 Na\n0.047411 0.170669 0.012147 Na\n0.547411 0.829331 0.487853 Na\n0.452589 0.670669 0.987853 Na\n0.952589 0.329331 0.512147 Na\n0.097715 0.612300 0.850077 B\n0.597715 0.387700 0.649923 B\n0.402285 0.112300 0.149923 B\n0.902285 0.887700 0.350077 B\n0.902285 0.387700 0.149923 B\n0.402285 0.612300 0.350077 B\n0.597715 0.887700 0.850077 B\n0.097715 0.112300 0.649923 B\n0.268941 0.610000 0.822707 H\n0.768941 0.390000 0.677293 H\n0.231059 0.110000 0.177293 H\n0.731059 0.890000 0.322707 H\n0.731059 0.390000 0.177293 H\n0.231059 0.610000 0.322707 H\n0.768941 0.890000 0.822707 H\n0.268941 0.110000 0.677293 H\n0.018837 0.511500 0.816684 H\n0.518837 0.488500 0.683316 H\n0.481163 0.011500 0.183316 H\n0.981163 0.988500 0.316684 H\n0.981163 0.488500 0.183316 H\n0.481163 0.511500 0.316684 H\n0.518837 0.988500 0.816684 H\n0.018837 0.011500 0.683316 H\n0.894031 0.490213 0.318548 H\n0.394031 0.509787 0.181452 H\n0.605969 0.990213 0.681452 H\n0.105969 0.009787 0.818548 H\n0.105969 0.509787 0.681452 H\n0.605969 0.490213 0.818548 H\n0.394031 0.009787 0.318548 H\n0.894031 0.990213 0.181452 H\n0.016511 0.205102 0.692603 H\n0.212601 0.475304 0.111864 H\n0.787399 0.024696 0.611864 H\n0.287399 0.975304 0.888136 H\n0.287399 0.475304 0.611864 H\n0.787399 0.524696 0.888136 H\n0.212601 0.975304 0.388136 H\n0.712601 0.024696 0.111864 H\n0.016511 0.705102 0.807397 H\n0.516511 0.294898 0.692603 H\n0.483489 0.205102 0.192603 H\n0.983489 0.794898 0.307397 H\n0.983489 0.294898 0.192603 H\n0.483489 0.705102 0.307397 H\n0.516511 0.794898 0.807397 H\n0.082514 0.114379 0.548774 H\n0.233181 0.267153 0.322418 H\n0.733181 0.732847 0.177582 H\n0.266819 0.767153 0.677582 H\n0.766819 0.232847 0.822418 H\n0.766819 0.732847 0.677582 H\n0.266819 0.267153 0.822418 H\n0.733181 0.232847 0.322418 H\n0.233181 0.767153 0.177582 H\n0.306477 0.394277 0.376339 H\n0.806477 0.605723 0.123661 H\n0.193523 0.894277 0.623661 H\n0.693523 0.105723 0.876339 H\n0.693523 0.605723 0.623661 H\n0.193523 0.394277 0.876339 H\n0.806477 0.105723 0.376339 H\n0.306477 0.894277 0.123661 H\n0.082514 0.614379 0.951226 H\n0.582514 0.385621 0.548774 H\n0.417486 0.114379 0.048774 H\n0.917486 0.885621 0.451226 H\n0.917486 0.385621 0.048774 H\n0.417486 0.614379 0.451226 H\n0.582514 0.885621 0.951226 H\n0.712601 0.524696 0.388136 H\n0.249356 0.809458 0.105581 O\n0.749356 0.190542 0.394419 O\n0.250644 0.309458 0.894419 O\n0.750644 0.690542 0.605581 O\n0.750644 0.190542 0.894419 O\n0.250644 0.809458 0.605581 O\n0.749356 0.690542 0.105581 O\n0.249356 0.309458 0.394419 O\n0.852805 0.009207 0.104957 O\n0.352805 0.990793 0.395043 O\n0.647195 0.509207 0.895043 O\n0.147195 0.490793 0.604957 O\n0.147195 0.990793 0.895043 O\n0.647195 0.009207 0.604957 O\n0.352805 0.490793 0.104957 O\n0.852805 0.509207 0.395043 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.1429210439309605,
"density_atomic": 0.11182036614372619,
"volume": 858.5198145086399,
"volume_molar": 5.385549133562624,
"formula_full": "Na8 B8 H64 O16",
"formula_reduced": "NaB(H4O)2",
"formula_anonymous": "ABC2D8",
"energy": -435.40110236,
"energy_per_atom": -4.535428149583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.40910236,
"band_gap": 5.8288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.097000Z",
"spacegroup": 61
},
{
"id": "mp-1227516",
"created_at": "2022-09-04T14:45:26.002920Z",
"structure_string": "Be4 Tl4 P4 O16\n1.0\n0.000000 0.000000 -4.927474\n0.000000 -8.185974 0.000000\n-9.454521 0.000000 0.000000\nBe Tl P O\n4 4 4 16\ndirect\n0.965646 0.115452 0.148241 Be\n0.465646 0.884548 0.851759 Be\n0.465646 0.615452 0.351759 Be\n0.965646 0.384548 0.648241 Be\n0.971564 0.843920 0.467129 Tl\n0.471564 0.156080 0.532871 Tl\n0.471564 0.343920 0.032871 Tl\n0.971564 0.656080 0.967129 Tl\n0.465937 0.919599 0.170846 P\n0.965937 0.080401 0.829154 P\n0.965937 0.419599 0.329154 P\n0.465937 0.580401 0.670846 P\n0.552869 0.790489 0.280920 O\n0.052869 0.209511 0.719080 O\n0.052869 0.290489 0.219080 O\n0.552869 0.709511 0.780920 O\n0.495774 0.843647 0.021399 O\n0.995774 0.156353 0.978601 O\n0.995774 0.343647 0.478601 O\n0.495774 0.656353 0.521399 O\n0.168464 0.970241 0.199987 O\n0.668464 0.029759 0.800013 O\n0.668464 0.470241 0.300013 O\n0.168464 0.529759 0.699987 O\n0.650747 0.072201 0.185928 O\n0.150747 0.927799 0.814072 O\n0.150747 0.572201 0.314072 O\n0.650747 0.427799 0.685928 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Be",
"Tl",
"P",
"O"
],
"chemical_system": "Be-O-P-Tl",
"density": 5.370843919466364,
"density_atomic": 0.07342159219275779,
"volume": 381.35920461231683,
"volume_molar": 8.202138608203619,
"formula_full": "Be4 Tl4 P4 O16",
"formula_reduced": "BeTlPO4",
"formula_anonymous": "ABCD4",
"energy": -198.03362208,
"energy_per_atom": -7.07262936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.04162208,
"band_gap": 4.0851,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.695000Z",
"spacegroup": 33
},
{
"id": "mp-1195538",
"created_at": "2022-09-04T14:45:25.992774Z",
"structure_string": "K8 Sc4 P8 Se28\n1.0\n3.471249 11.521398 0.000000\n-3.471249 11.521398 0.000000\n0.000000 8.159697 18.479900\nK Sc P Se\n8 4 8 28\ndirect\n0.611961 0.984210 0.668828 K\n0.015790 0.388039 0.831172 K\n0.388039 0.015790 0.331172 K\n0.984210 0.611961 0.168828 K\n0.970171 0.038931 0.141912 K\n0.961069 0.029829 0.358088 K\n0.029829 0.961069 0.858088 K\n0.038931 0.970171 0.641912 K\n0.166087 0.499101 0.501548 Sc\n0.500899 0.833913 0.998452 Sc\n0.833913 0.500899 0.498452 Sc\n0.499101 0.166087 0.001548 Sc\n0.433189 0.465373 0.543053 P\n0.534627 0.566811 0.956947 P\n0.566811 0.534627 0.456947 P\n0.465373 0.433189 0.043053 P\n0.086233 0.270823 0.641792 P\n0.729177 0.913767 0.858208 P\n0.913767 0.729177 0.358208 P\n0.270823 0.086233 0.141792 P\n0.100938 0.752555 0.531085 Se\n0.247445 0.899062 0.968915 Se\n0.899062 0.247445 0.468915 Se\n0.752555 0.100938 0.031085 Se\n0.562631 0.223310 0.499616 Se\n0.776690 0.437369 0.000384 Se\n0.437369 0.776690 0.500384 Se\n0.223310 0.562631 0.999616 Se\n0.224967 0.209003 0.523744 Se\n0.790997 0.775033 0.976256 Se\n0.775033 0.790997 0.476256 Se\n0.209003 0.224967 0.023744 Se\n0.068825 0.467567 0.648359 Se\n0.532433 0.931175 0.851641 Se\n0.931175 0.532433 0.351641 Se\n0.467567 0.068825 0.148359 Se\n0.218028 0.555043 0.354328 Se\n0.444957 0.781972 0.145672 Se\n0.781972 0.444957 0.645672 Se\n0.555043 0.218028 0.854328 Se\n0.496373 0.385180 0.650876 Se\n0.614820 0.503627 0.849124 Se\n0.503627 0.614820 0.349124 Se\n0.385180 0.496373 0.150876 Se\n0.723018 0.005284 0.282478 Se\n0.994716 0.276982 0.217522 Se\n0.276982 0.994716 0.717522 Se\n0.005284 0.723018 0.782478 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sc",
"P",
"Se"
],
"chemical_system": "K-P-Sc-Se",
"density": 3.315423213685589,
"density_atomic": 0.032472870300886185,
"volume": 1478.1569832060727,
"volume_molar": 18.545144621341514,
"formula_full": "K8 Sc4 P8 Se28",
"formula_reduced": "K2ScP2Se7",
"formula_anonymous": "AB2C2D7",
"energy": -227.39573269,
"energy_per_atom": -4.737411097708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.17973269000004,
"band_gap": 1.7243,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.773000Z",
"spacegroup": 15
},
{
"id": "mp-555596",
"created_at": "2022-09-04T14:45:26.000951Z",
"structure_string": "K12 Si4 S12 O2\n1.0\n11.857623 0.000000 0.000000\n0.000000 8.424188 0.000000\n0.000000 3.329629 8.206828\nK Si S O\n12 4 12 2\ndirect\n0.327241 0.989067 0.007688 K\n0.220851 0.692042 0.456500 K\n0.561989 0.282871 0.225597 K\n0.827241 0.510933 0.992312 K\n0.438011 0.717129 0.774403 K\n0.779149 0.307958 0.543500 K\n0.061989 0.217129 0.774403 K\n0.938011 0.782871 0.225597 K\n0.279149 0.192042 0.456500 K\n0.720851 0.807958 0.543500 K\n0.672759 0.010933 0.992312 K\n0.172759 0.489067 0.007688 K\n0.489867 0.350228 0.684522 Si\n0.989867 0.149772 0.315478 Si\n0.510133 0.649772 0.315478 Si\n0.010133 0.850228 0.684522 Si\n0.977244 0.609794 0.665082 S\n0.884423 0.911672 0.826703 S\n0.821398 0.130298 0.239307 S\n0.615577 0.411672 0.826703 S\n0.321398 0.369702 0.760693 S\n0.115577 0.088328 0.173297 S\n0.477244 0.890206 0.334918 S\n0.384423 0.588328 0.173297 S\n0.022756 0.390206 0.334918 S\n0.678602 0.630298 0.239307 S\n0.522756 0.109794 0.665082 S\n0.178602 0.869702 0.760693 S\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"S",
"O"
],
"chemical_system": "K-O-S-Si",
"density": 2.02213116454983,
"density_atomic": 0.036594872181690316,
"volume": 819.7869868503063,
"volume_molar": 16.45624209342938,
"formula_full": "K12 Si4 S12 O2",
"formula_reduced": "K6Si2S6O",
"formula_anonymous": "AB2C6D6",
"energy": -142.29864657,
"energy_per_atom": -4.743288218999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.88864657,
"band_gap": 3.6156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.196000Z",
"spacegroup": 14
},
{
"id": "mp-861733",
"created_at": "2022-09-04T14:45:26.242266Z",
"structure_string": "Li1 Te1 Pd2\n1.0\n0.000000 3.228005 3.228005\n3.228005 0.000000 3.228005\n3.228005 3.228005 0.000000\nLi Te Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Te",
"Pd"
],
"chemical_system": "Li-Pd-Te",
"density": 8.574771712613597,
"density_atomic": 0.05946034153401655,
"volume": 67.27172930400421,
"volume_molar": 10.127995575933255,
"formula_full": "Li1 Te1 Pd2",
"formula_reduced": "LiTePd2",
"formula_anonymous": "ABC2",
"energy": -17.50070602,
"energy_per_atom": -4.375176505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.50070602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.468000Z",
"spacegroup": 225
},
{
"id": "mp-676920",
"created_at": "2022-09-04T14:45:26.010802Z",
"structure_string": "K14 Si16 Te40\n1.0\n15.231716 0.000000 0.000000\n0.000000 10.842451 0.000000\n0.000000 5.762441 16.995931\nK Si Te\n14 16 40\ndirect\n0.590162 0.198926 0.832243 K\n0.658978 0.545503 0.896955 K\n0.226399 0.291278 0.936348 K\n0.972627 0.696906 0.675819 K\n0.108165 0.359390 0.656515 K\n0.157513 0.982378 0.624997 K\n0.715880 0.680152 0.505449 K\n0.409838 0.198926 0.332243 K\n0.341022 0.545503 0.396955 K\n0.773601 0.291278 0.436348 K\n0.027373 0.696906 0.175819 K\n0.891835 0.359390 0.156515 K\n0.842487 0.982378 0.124997 K\n0.284120 0.680152 0.005449 K\n0.507644 0.694398 0.647385 Si\n0.443940 0.152818 0.606912 Si\n0.572127 0.021044 0.607290 Si\n0.540673 0.335120 0.585173 Si\n0.017925 0.008523 0.918915 Si\n0.017814 0.655433 0.927289 Si\n0.939482 0.809568 0.971399 Si\n0.902013 0.393526 0.775103 Si\n0.492356 0.694398 0.147385 Si\n0.556060 0.152818 0.106912 Si\n0.459327 0.335120 0.085173 Si\n0.427873 0.021044 0.107290 Si\n0.982075 0.008523 0.418915 Si\n0.982186 0.655433 0.427289 Si\n0.060518 0.809568 0.471399 Si\n0.097987 0.393526 0.275103 Si\n0.414908 0.004622 0.964946 Te\n0.436174 0.461217 0.944411 Te\n0.834389 0.923027 0.731239 Te\n0.795617 0.852460 0.891593 Te\n0.322917 0.187649 0.139286 Te\n0.353389 0.796027 0.186353 Te\n0.511655 0.771793 0.997012 Te\n0.879540 0.165685 0.894176 Te\n0.891991 0.529904 0.880191 Te\n0.744302 0.452508 0.729421 Te\n0.182955 0.544378 0.763559 Te\n0.378103 0.844851 0.646729 Te\n0.464194 0.452876 0.674594 Te\n0.015950 0.293485 0.486281 Te\n0.862465 0.749560 0.318589 Te\n0.859286 0.071038 0.321742 Te\n0.317936 0.199445 0.513910 Te\n0.389282 0.009607 0.743999 Te\n0.909884 0.489984 0.546562 Te\n0.925232 0.032121 0.550414 Te\n0.585092 0.004622 0.464946 Te\n0.563826 0.461217 0.444411 Te\n0.165611 0.923027 0.231239 Te\n0.204383 0.852460 0.391593 Te\n0.646611 0.796027 0.686353 Te\n0.677083 0.187649 0.639286 Te\n0.488345 0.771793 0.497012 Te\n0.108009 0.529904 0.380191 Te\n0.120460 0.165685 0.394176 Te\n0.255698 0.452508 0.229421 Te\n0.817045 0.544378 0.263559 Te\n0.535806 0.452876 0.174594 Te\n0.621897 0.844851 0.146729 Te\n0.984050 0.293485 0.986281 Te\n0.137535 0.749560 0.818589 Te\n0.140714 0.071038 0.821742 Te\n0.682064 0.199445 0.013910 Te\n0.610718 0.009607 0.243999 Te\n0.090116 0.489984 0.046562 Te\n0.074768 0.032121 0.050414 Te\n",
"nsites": 70,
"nelements": 3,
"elements": [
"K",
"Si",
"Te"
],
"chemical_system": "K-Si-Te",
"density": 3.609197536009573,
"density_atomic": 0.02493887044141959,
"volume": 2806.8632925627967,
"volume_molar": 24.147608345557465,
"formula_full": "K14 Si16 Te40",
"formula_reduced": "K7(Si2Te5)4",
"formula_anonymous": "A7B8C20",
"energy": -263.2360024,
"energy_per_atom": -3.7605143200000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.3560024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2495681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.433000Z",
"spacegroup": 7
},
{
"id": "mp-1195390",
"created_at": "2022-09-04T14:45:26.028195Z",
"structure_string": "H26 Pd5 C22 O16\n1.0\n9.515923 0.002773 -3.837033\n-5.261322 8.735548 -0.709473\n-0.136805 0.006122 10.984120\nH Pd C O\n26 5 22 16\ndirect\n0.891100 0.585094 0.161372 H\n0.108900 0.414906 0.838628 H\n0.892836 0.666484 0.312326 H\n0.107164 0.333516 0.687674 H\n0.720970 0.602211 0.146229 H\n0.279030 0.397789 0.853771 H\n0.007642 0.926214 0.387012 H\n0.992358 0.073786 0.612988 H\n0.311233 0.318624 0.427522 H\n0.688767 0.681376 0.572478 H\n0.124829 0.261493 0.437371 H\n0.875171 0.738507 0.562629 H\n0.244638 0.178908 0.515731 H\n0.755362 0.821092 0.484269 H\n0.437547 0.798138 0.476515 H\n0.562453 0.201862 0.523485 H\n0.237039 0.680432 0.461304 H\n0.762961 0.319568 0.538696 H\n0.283446 0.848853 0.407388 H\n0.716554 0.151147 0.592612 H\n0.397580 0.526885 0.278819 H\n0.602420 0.473115 0.721181 H\n0.204945 0.520306 0.228565 H\n0.795055 0.479694 0.771435 H\n0.239873 0.440150 0.106145 H\n0.760127 0.559850 0.893855 H\n0.000000 0.000000 0.000000 Pd\n0.661680 0.049745 0.931393 Pd\n0.338320 0.950255 0.068607 Pd\n0.653514 0.963915 0.155389 Pd\n0.346486 0.036085 0.844611 Pd\n0.855940 0.657197 0.203014 C\n0.144060 0.342803 0.796986 C\n0.934131 0.812776 0.182453 C\n0.065869 0.187224 0.817547 C\n0.010039 0.944434 0.290902 C\n0.989961 0.055566 0.709098 C\n0.107768 0.096562 0.294139 C\n0.892232 0.903438 0.705861 C\n0.204606 0.221537 0.427653 C\n0.795394 0.778463 0.572347 C\n0.391947 0.888844 0.627757 C\n0.608053 0.111156 0.372243 C\n0.334859 0.799063 0.484308 C\n0.665141 0.200937 0.515692 C\n0.370988 0.687041 0.167588 C\n0.629012 0.312959 0.832412 C\n0.299844 0.535495 0.198500 C\n0.700156 0.464505 0.801500 C\n0.785067 0.165072 0.130173 C\n0.214933 0.834928 0.869827 C\n0.594823 0.847633 0.971328 C\n0.405177 0.152367 0.028672 C\n0.924114 0.809778 0.061353 O\n0.075886 0.190222 0.938647 O\n0.123951 0.142837 0.191619 O\n0.876049 0.857163 0.808381 O\n0.538325 0.930774 0.717462 O\n0.461675 0.069226 0.282538 O\n0.289891 0.915094 0.647155 O\n0.710109 0.084906 0.352845 O\n0.521959 0.751684 0.192279 O\n0.478041 0.248316 0.807721 O\n0.274131 0.737894 0.118617 O\n0.725869 0.262106 0.881383 O\n0.882440 0.291808 0.199179 O\n0.117560 0.708192 0.800821 O\n0.534370 0.719903 0.910834 O\n0.465630 0.280097 0.089166 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"H",
"Pd",
"C",
"O"
],
"chemical_system": "C-H-O-Pd",
"density": 1.9706381396989752,
"density_atomic": 0.07592306730850354,
"volume": 908.8147047540564,
"volume_molar": 7.93189866200981,
"formula_full": "H26 Pd5 C22 O16",
"formula_reduced": "H26Pd5(C11O8)2",
"formula_anonymous": "A5B16C22D26",
"energy": -439.66718474,
"energy_per_atom": -6.371988184637681,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.67518474,
"band_gap": 2.0046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.018000Z",
"spacegroup": 2
}
]
}