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_theoretical&page=93",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=91",
"results": [
{
"id": "mp-1096148",
"created_at": "2022-09-04T14:47:28.760524Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n-6.820881 6.854115 9.634875\n6.820881 -6.854115 9.634875\n6.820881 6.854115 -9.634875\nBa Zn Hg\n2 1 1\ndirect\n0.251619 0.000000 0.251619 Ba\n0.748381 0.000000 0.748381 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 0.49827578167068304,
"density_atomic": 0.0022200464220539637,
"volume": 1801.7641254092523,
"volume_molar": 271.2619294883202,
"formula_full": "Ba2 Zn1 Hg1",
"formula_reduced": "Ba2ZnHg",
"formula_anonymous": "ABC2",
"energy": -1.21157118,
"energy_per_atom": -0.302892795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.21157118,
"band_gap": 0.0318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9997771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.681000Z",
"spacegroup": 71
},
{
"id": "mp-978520",
"created_at": "2022-09-04T14:47:30.616778Z",
"structure_string": "Sm1 Dy1 Ru2\n1.0\n0.000000 3.436889 3.436889\n3.436889 0.000000 3.436889\n3.436889 3.436889 0.000000\nSm Dy Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Dy",
"Ru"
],
"chemical_system": "Dy-Ru-Sm",
"density": 10.532459856315944,
"density_atomic": 0.04926443170928414,
"volume": 81.19448172272692,
"volume_molar": 12.224114946737721,
"formula_full": "Sm1 Dy1 Ru2",
"formula_reduced": "SmDyRu2",
"formula_anonymous": "ABC2",
"energy": -28.83432401,
"energy_per_atom": -7.2085810025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.83432401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.052000Z",
"spacegroup": 225
},
{
"id": "mp-1222586",
"created_at": "2022-09-04T14:47:30.617653Z",
"structure_string": "Na12 In8 Bi12\n1.0\n4.726455 0.000000 0.000000\n0.000000 8.228398 0.000000\n0.000000 0.100698 27.494653\nNa In Bi\n12 8 12\ndirect\n0.500000 0.476133 0.891315 Na\n0.500000 0.475372 0.561215 Na\n0.500000 0.477946 0.225840 Na\n0.500000 0.964534 0.937561 Na\n0.500000 0.969056 0.607641 Na\n0.500000 0.963695 0.272681 Na\n0.000000 0.522846 0.771698 Na\n0.000000 0.529192 0.442809 Na\n0.000000 0.529815 0.108464 Na\n0.000000 0.021436 0.726534 Na\n0.000000 0.021236 0.397032 Na\n0.000000 0.021875 0.062599 Na\n0.500000 0.361652 0.357819 In\n0.500000 0.366141 0.023344 In\n0.000000 0.131302 0.853798 In\n0.000000 0.135047 0.527048 In\n0.000000 0.123003 0.188397 In\n0.000000 0.659514 0.973464 In\n0.000000 0.645861 0.641170 In\n0.000000 0.658738 0.307695 In\n0.500000 0.718760 0.706674 Bi\n0.500000 0.734910 0.374758 Bi\n0.500000 0.735184 0.041421 Bi\n0.500000 0.230283 0.793467 Bi\n0.500000 0.225193 0.461734 Bi\n0.500000 0.235360 0.129370 Bi\n0.000000 0.261587 0.962866 Bi\n0.000000 0.273943 0.627693 Bi\n0.000000 0.263295 0.295072 Bi\n0.000000 0.767493 0.869011 Bi\n0.000000 0.770623 0.536649 Bi\n0.000000 0.763375 0.203428 Bi\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"In",
"Bi"
],
"chemical_system": "Bi-In-Na",
"density": 5.749211359490766,
"density_atomic": 0.02992615479354768,
"volume": 1069.298752905584,
"volume_molar": 20.123336264030893,
"formula_full": "Na12 In8 Bi12",
"formula_reduced": "Na3In2Bi3",
"formula_anonymous": "A2B3C3",
"energy": -90.0310302,
"energy_per_atom": -2.81346969375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.0310302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0257701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.649000Z",
"spacegroup": 6
},
{
"id": "mp-1176424",
"created_at": "2022-09-04T14:47:28.035681Z",
"structure_string": "Na28 Fe4 O18\n1.0\n-3.341470 5.832364 -0.014840\n0.057242 0.009066 9.425378\n10.002366 5.819720 0.067103\nNa Fe O\n28 4 18\ndirect\n0.499539 0.251965 0.499831 Na\n0.999555 0.251996 0.999898 Na\n0.500189 0.748083 0.499820 Na\n0.000222 0.748090 0.999886 Na\n0.660144 0.908272 0.020159 Na\n0.160161 0.908274 0.520145 Na\n0.199624 0.907552 0.161286 Na\n0.699630 0.907539 0.661260 Na\n0.642806 0.907852 0.319834 Na\n0.142550 0.907937 0.819846 Na\n0.860509 0.091339 0.180686 Na\n0.360688 0.091275 0.680660 Na\n0.301963 0.092283 0.338865 Na\n0.801865 0.092231 0.838961 Na\n0.841442 0.092628 0.480795 Na\n0.341360 0.092591 0.980739 Na\n0.777231 0.590416 0.154618 Na\n0.277241 0.590490 0.654647 Na\n0.344024 0.592693 0.030770 Na\n0.844095 0.592751 0.530728 Na\n0.120853 0.408444 0.188010 Na\n0.620582 0.408496 0.688034 Na\n0.376295 0.592569 0.311998 Na\n0.876639 0.592473 0.811992 Na\n0.155135 0.407342 0.469078 Na\n0.654962 0.407214 0.969234 Na\n0.720740 0.408532 0.344301 Na\n0.220634 0.408414 0.844229 Na\n0.997876 0.259533 0.667847 Fe\n0.501331 0.740438 0.831582 Fe\n0.498356 0.259412 0.168140 Fe\n0.000619 0.740297 0.331641 Fe\n0.001298 0.000008 0.000002 O\n0.501314 0.000033 0.500222 O\n0.502742 0.041154 0.165176 O\n0.003185 0.041072 0.665514 O\n0.001246 0.958912 0.335766 O\n0.500734 0.958856 0.835675 O\n0.793541 0.334572 0.153335 O\n0.293970 0.334340 0.653239 O\n0.329090 0.336692 0.028092 O\n0.829395 0.337003 0.528481 O\n0.121794 0.660962 0.180005 O\n0.622070 0.660797 0.680295 O\n0.374924 0.339563 0.319161 O\n0.874439 0.339435 0.819035 O\n0.169369 0.665034 0.472760 O\n0.669398 0.664871 0.972406 O\n0.706682 0.663497 0.345583 O\n0.206149 0.663779 0.845532 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.6163180394272483,
"density_atomic": 0.06820219438992511,
"volume": 733.1142413708912,
"volume_molar": 8.829834309392245,
"formula_full": "Na28 Fe4 O18",
"formula_reduced": "Na14Fe2O9",
"formula_anonymous": "A2B9C14",
"energy": -233.62935750999995,
"energy_per_atom": -4.672587150199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.23935751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.297000Z",
"spacegroup": 147
},
{
"id": "mp-1214640",
"created_at": "2022-09-04T14:47:30.593106Z",
"structure_string": "Ba6 Ce2 Ir4 O18\n1.0\n2.994336 -5.186343 0.000000\n2.994336 5.186343 0.000000\n0.000000 0.000000 14.760484\nBa Ce Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.096500 Ba\n0.666667 0.333333 0.903500 Ba\n0.666667 0.333333 0.596500 Ba\n0.333333 0.666667 0.403500 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.333333 0.666667 0.664926 Ir\n0.666667 0.333333 0.335074 Ir\n0.666667 0.333333 0.164926 Ir\n0.333333 0.666667 0.835074 Ir\n0.508363 0.016726 0.250000 O\n0.491637 0.983274 0.750000 O\n0.983274 0.491637 0.250000 O\n0.016726 0.508363 0.750000 O\n0.508363 0.491637 0.250000 O\n0.491637 0.508363 0.750000 O\n0.175378 0.350756 0.586654 O\n0.824622 0.649244 0.413346 O\n0.649244 0.824622 0.586654 O\n0.824622 0.649244 0.086654 O\n0.350756 0.175378 0.413346 O\n0.175378 0.350756 0.913346 O\n0.175378 0.824622 0.586654 O\n0.350756 0.175378 0.086654 O\n0.824622 0.175378 0.413346 O\n0.649244 0.824622 0.913346 O\n0.824622 0.175378 0.086654 O\n0.175378 0.824622 0.913346 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Ir",
"O"
],
"chemical_system": "Ba-Ce-Ir-O",
"density": 7.827476862744966,
"density_atomic": 0.06543783064378576,
"volume": 458.4504055965205,
"volume_molar": 9.202842913271128,
"formula_full": "Ba6 Ce2 Ir4 O18",
"formula_reduced": "Ba3CeIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -225.26978979,
"energy_per_atom": -7.508992993000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.90378979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.566000Z",
"spacegroup": 194
},
{
"id": "mp-1227809",
"created_at": "2022-09-04T14:47:31.068974Z",
"structure_string": "Ba2 Sr4 U2 O12\n1.0\n0.000000 -6.318741 0.000000\n-6.189510 0.000000 -0.061089\n0.053399 0.000000 -8.847756\nBa Sr U O\n2 4 2 12\ndirect\n0.538504 0.506794 0.249261 Ba\n0.961496 0.006794 0.749261 Ba\n0.508013 0.000744 0.499953 Sr\n0.991987 0.500744 0.999953 Sr\n0.450913 0.496134 0.747773 Sr\n0.049087 0.996134 0.247773 Sr\n0.494994 0.999587 0.999190 U\n0.005006 0.499587 0.499190 U\n0.284170 0.673784 0.454396 O\n0.215830 0.173784 0.954396 O\n0.722189 0.335776 0.558285 O\n0.777811 0.835776 0.058285 O\n0.186760 0.224209 0.542440 O\n0.313240 0.724209 0.042440 O\n0.837951 0.784972 0.448362 O\n0.662049 0.284972 0.948362 O\n0.048134 0.583966 0.727677 O\n0.451866 0.083966 0.227677 O\n0.971002 0.394035 0.272664 O\n0.528998 0.894035 0.772664 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"U",
"O"
],
"chemical_system": "Ba-O-Sr-U",
"density": 6.205314519080764,
"density_atomic": 0.05779418797432047,
"volume": 346.055558543128,
"volume_molar": 10.419976421635686,
"formula_full": "Ba2 Sr4 U2 O12",
"formula_reduced": "BaSr2UO6",
"formula_anonymous": "ABC2D6",
"energy": -162.77283341,
"energy_per_atom": -8.1386416705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.52883341,
"band_gap": 2.2417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.791000Z",
"spacegroup": 7
},
{
"id": "mp-757951",
"created_at": "2022-09-04T14:47:30.675850Z",
"structure_string": "Li4 P12 W8 O48\n1.0\n8.990055 0.000000 0.000000\n0.000000 8.677243 0.000000\n0.000000 8.480089 12.314482\nLi P W O\n4 12 8 48\ndirect\n0.781279 0.987672 0.323846 Li\n0.281279 0.012328 0.176154 Li\n0.718721 0.987672 0.823846 Li\n0.218721 0.012328 0.676154 Li\n0.251070 0.457855 0.007870 P\n0.382062 0.747711 0.648063 P\n0.110392 0.033454 0.356414 P\n0.610392 0.966546 0.143586 P\n0.882062 0.252289 0.851937 P\n0.751070 0.542145 0.492130 P\n0.248930 0.457855 0.507870 P\n0.117938 0.747711 0.148063 P\n0.389608 0.033454 0.856414 P\n0.889608 0.966546 0.643586 P\n0.617938 0.252289 0.351937 P\n0.748930 0.542145 0.992130 P\n0.531965 0.370347 0.881819 W\n0.962424 0.142139 0.113690 W\n0.031965 0.629653 0.618181 W\n0.462424 0.857861 0.386310 W\n0.537576 0.142139 0.613690 W\n0.968035 0.370347 0.381819 W\n0.037576 0.857861 0.886310 W\n0.468035 0.629653 0.118181 W\n0.868402 0.390044 0.059283 O\n0.885079 0.809286 0.625144 O\n0.584069 0.096275 0.332664 O\n0.684859 0.520158 0.903676 O\n0.368078 0.477109 0.929170 O\n0.213911 0.718270 0.667264 O\n0.425238 0.819913 0.531243 O\n0.988648 0.078583 0.269222 O\n0.178078 0.261035 0.068094 O\n0.261770 0.010830 0.315636 O\n0.063706 0.846847 0.459605 O\n0.476665 0.572977 0.725681 O\n0.976665 0.427023 0.774319 O\n0.563706 0.153153 0.040395 O\n0.761770 0.989170 0.184364 O\n0.678078 0.738965 0.431906 O\n0.925238 0.180087 0.968757 O\n0.488648 0.921417 0.230778 O\n0.713911 0.281730 0.832736 O\n0.868078 0.522891 0.570830 O\n0.184859 0.479842 0.596324 O\n0.385079 0.190714 0.874856 O\n0.084069 0.903725 0.167336 O\n0.368402 0.609956 0.440717 O\n0.631598 0.390044 0.559283 O\n0.915931 0.096275 0.832664 O\n0.614921 0.809286 0.125144 O\n0.815141 0.520158 0.403676 O\n0.131922 0.477109 0.429170 O\n0.286089 0.718270 0.167264 O\n0.511352 0.078583 0.769222 O\n0.074762 0.819913 0.031243 O\n0.321922 0.261035 0.568094 O\n0.238230 0.010830 0.815636 O\n0.436294 0.846847 0.959605 O\n0.023335 0.572977 0.225681 O\n0.523335 0.427023 0.274319 O\n0.936294 0.153153 0.540395 O\n0.738230 0.989170 0.684364 O\n0.821922 0.738965 0.931906 O\n0.011352 0.921417 0.730778 O\n0.574762 0.180087 0.468757 O\n0.786089 0.281730 0.332736 O\n0.631922 0.522891 0.070830 O\n0.315141 0.479842 0.096324 O\n0.415931 0.903725 0.667336 O\n0.114921 0.190714 0.374856 O\n0.131598 0.609956 0.940717 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.560229883544469,
"density_atomic": 0.07495010398745715,
"volume": 960.6390941372031,
"volume_molar": 8.034866450629345,
"formula_full": "Li4 P12 W8 O48",
"formula_reduced": "LiP3(WO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -595.92623985,
"energy_per_atom": -8.27675333125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.44623985,
"band_gap": 2.6345,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0002071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.397000Z",
"spacegroup": 14
},
{
"id": "mp-975079",
"created_at": "2022-09-04T14:47:30.822169Z",
"structure_string": "Mn2 Zn6\n1.0\n2.736318 -4.739441 0.000000\n2.736318 4.739441 0.000000\n0.000000 0.000000 4.350607\nMn Zn\n2 6\ndirect\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.831608 0.168392 0.750000 Zn\n0.336784 0.168392 0.750000 Zn\n0.831608 0.663216 0.750000 Zn\n0.168392 0.831608 0.250000 Zn\n0.663216 0.831608 0.250000 Zn\n0.168392 0.336784 0.250000 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Zn"
],
"chemical_system": "Mn-Zn",
"density": 7.392047561277284,
"density_atomic": 0.07089513739304017,
"volume": 112.84271805058053,
"volume_molar": 8.49443414801986,
"formula_full": "Mn2 Zn6",
"formula_reduced": "MnZn3",
"formula_anonymous": "AB3",
"energy": -26.02329085,
"energy_per_atom": -3.25291135625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.02329085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0856368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.161000Z",
"spacegroup": 194
},
{
"id": "mp-778673",
"created_at": "2022-09-04T14:47:31.088796Z",
"structure_string": "Na8 Fe4 P2 C8 O32\n1.0\n0.000000 6.932467 7.206205\n6.886344 0.000000 7.206205\n6.886344 6.932467 0.000000\nNa Fe P C O\n8 4 2 8 32\ndirect\n0.960200 0.539800 0.960200 Na\n0.540014 0.959986 0.959986 Na\n0.290014 0.709986 0.709986 Na\n0.710200 0.289800 0.710200 Na\n0.539800 0.960200 0.539800 Na\n0.959986 0.540014 0.540014 Na\n0.709986 0.290014 0.290014 Na\n0.289800 0.710200 0.289800 Na\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.916642 0.913321 0.903271 C\n0.336679 0.333358 0.983234 C\n0.903271 0.266766 0.916642 C\n0.266766 0.903271 0.913321 C\n0.983234 0.346729 0.336679 C\n0.346729 0.983234 0.333358 C\n0.913321 0.916642 0.266766 C\n0.333358 0.336679 0.346729 C\n0.945132 0.768671 0.014693 O\n0.308156 0.570133 0.559774 O\n0.031953 0.941716 0.765158 O\n0.308284 0.218047 0.988828 O\n0.765158 0.261172 0.031953 O\n0.221686 0.480564 0.977979 O\n0.559774 0.561937 0.308156 O\n0.570133 0.308156 0.561937 O\n0.319771 0.977979 0.480564 O\n0.261172 0.765158 0.941716 O\n0.481329 0.304868 0.978497 O\n0.561937 0.559774 0.570133 O\n0.014693 0.271503 0.945132 O\n0.271503 0.014693 0.768671 O\n0.769436 0.028314 0.930229 O\n0.977979 0.319771 0.221686 O\n0.272021 0.930229 0.028314 O\n0.480564 0.221686 0.319771 O\n0.978497 0.235307 0.481329 O\n0.235307 0.978497 0.304868 O\n0.688063 0.690226 0.679867 O\n0.768671 0.945132 0.271503 O\n0.988828 0.484842 0.308284 O\n0.930229 0.272021 0.769436 O\n0.679867 0.941844 0.688063 O\n0.690226 0.688063 0.941844 O\n0.028314 0.769436 0.272021 O\n0.484842 0.988828 0.218047 O\n0.941716 0.031953 0.261172 O\n0.218047 0.308284 0.484842 O\n0.941844 0.679867 0.690226 O\n0.304868 0.481329 0.235307 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.600024818561619,
"density_atomic": 0.07848390925539162,
"volume": 688.0391218062365,
"volume_molar": 7.673089703525817,
"formula_full": "Na8 Fe4 P2 C8 O32",
"formula_reduced": "Na4Fe2P(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -393.31435477,
"energy_per_atom": -7.283599162407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.30635477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0020613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.753000Z",
"spacegroup": 70
},
{
"id": "mp-1247063",
"created_at": "2022-09-04T14:47:31.149261Z",
"structure_string": "Dy1 Mg2 Ti3 S8\n1.0\n6.508758 0.083323 3.893973\n2.248511 6.102799 3.893199\n0.121746 0.085227 7.577372\nDy Mg Ti S\n1 2 3 8\ndirect\n0.499995 0.500009 0.499987 Dy\n0.872906 0.872827 0.872718 Mg\n0.127095 0.127171 0.127289 Mg\n0.500027 0.500004 0.999976 Ti\n0.999989 0.500004 0.500006 Ti\n0.500003 0.999986 0.500016 Ti\n0.740630 0.740826 0.740916 S\n0.246268 0.246197 0.726436 S\n0.246259 0.726500 0.246098 S\n0.726397 0.246263 0.246154 S\n0.753727 0.273499 0.753896 S\n0.273600 0.753729 0.753845 S\n0.259371 0.259168 0.259097 S\n0.753737 0.753812 0.273567 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Dy",
"Mg",
"Ti",
"S"
],
"chemical_system": "Dy-Mg-S-Ti",
"density": 3.4371038008985453,
"density_atomic": 0.0474095915685774,
"volume": 295.2988949451119,
"volume_molar": 12.702367940227974,
"formula_full": "Dy1 Mg2 Ti3 S8",
"formula_reduced": "DyMg2Ti3S8",
"formula_anonymous": "AB2C3D8",
"energy": -88.79837939,
"energy_per_atom": -6.342741384999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.77437939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9834856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.599000Z",
"spacegroup": 166
},
{
"id": "mp-1208507",
"created_at": "2022-09-04T14:47:31.627836Z",
"structure_string": "Tl8 Mo12 P12 O68\n1.0\n9.655932 0.000000 0.000000\n0.000000 10.983022 0.000000\n0.000000 5.791678 14.813296\nTl Mo P O\n8 12 12 68\ndirect\n0.374555 0.819201 0.508021 Tl\n0.625445 0.180799 0.491979 Tl\n0.874555 0.180799 0.991979 Tl\n0.125445 0.819201 0.008021 Tl\n0.871437 0.401365 0.209107 Tl\n0.128563 0.598635 0.790893 Tl\n0.371437 0.598635 0.290893 Tl\n0.628563 0.401365 0.709107 Tl\n0.116295 0.954288 0.243232 Mo\n0.883705 0.045712 0.756768 Mo\n0.616295 0.045712 0.256768 Mo\n0.383705 0.954288 0.743232 Mo\n0.618587 0.751572 0.063728 Mo\n0.381413 0.248428 0.936272 Mo\n0.118587 0.248428 0.436272 Mo\n0.881413 0.751572 0.563728 Mo\n0.753757 0.578453 0.403881 Mo\n0.246243 0.421547 0.596119 Mo\n0.253757 0.421547 0.096119 Mo\n0.746243 0.578453 0.903881 Mo\n0.822767 0.837355 0.202239 P\n0.177233 0.162645 0.797761 P\n0.322767 0.162645 0.297761 P\n0.677233 0.837355 0.702239 P\n0.596676 0.331566 0.069710 P\n0.403324 0.668434 0.930290 P\n0.096676 0.668434 0.430290 P\n0.903324 0.331566 0.569710 P\n0.398898 0.956449 0.121022 P\n0.601102 0.043551 0.878978 P\n0.898898 0.043551 0.378978 P\n0.101102 0.956449 0.621022 P\n0.970886 0.956148 0.335030 O\n0.029114 0.043852 0.664970 O\n0.470886 0.043852 0.164970 O\n0.529114 0.956148 0.835030 O\n0.438789 0.732060 0.001475 O\n0.561211 0.267940 0.998525 O\n0.938789 0.267940 0.498525 O\n0.061211 0.732060 0.501475 O\n0.761126 0.732406 0.287092 O\n0.238874 0.267594 0.712908 O\n0.261126 0.267594 0.212908 O\n0.738874 0.732406 0.787092 O\n0.580685 0.600342 0.424818 O\n0.419315 0.399658 0.575182 O\n0.080685 0.399658 0.075182 O\n0.919315 0.600342 0.924818 O\n0.745358 0.461257 0.353525 O\n0.254642 0.538743 0.646475 O\n0.245358 0.538743 0.146475 O\n0.754642 0.461257 0.853525 O\n0.787376 0.806459 0.116759 O\n0.212624 0.193541 0.883241 O\n0.287376 0.193541 0.383241 O\n0.712624 0.806459 0.616759 O\n0.672452 0.231291 0.150236 O\n0.327548 0.768709 0.849764 O\n0.172452 0.768709 0.349764 O\n0.827548 0.231291 0.650236 O\n0.982985 0.838660 0.202684 O\n0.017015 0.161340 0.797316 O\n0.482985 0.161340 0.297316 O\n0.517015 0.838660 0.702684 O\n0.609930 0.602910 0.152374 O\n0.390070 0.397090 0.847626 O\n0.109930 0.397090 0.347626 O\n0.890070 0.602910 0.652374 O\n0.708874 0.439924 0.026996 O\n0.291126 0.560076 0.973004 O\n0.208874 0.560076 0.473004 O\n0.791126 0.439924 0.526996 O\n0.860052 0.962764 0.476364 O\n0.139948 0.037236 0.523636 O\n0.360052 0.037236 0.023636 O\n0.639948 0.962764 0.976364 O\n0.490732 0.835580 0.131025 O\n0.509268 0.164420 0.868975 O\n0.990732 0.164420 0.368975 O\n0.009268 0.835580 0.631025 O\n0.787223 0.712204 0.481422 O\n0.212777 0.287796 0.518578 O\n0.287223 0.287796 0.018578 O\n0.712777 0.712204 0.981422 O\n0.763091 0.972192 0.192395 O\n0.236909 0.027808 0.807605 O\n0.263091 0.027808 0.307605 O\n0.736909 0.972192 0.692395 O\n0.265479 0.893603 0.175377 O\n0.734521 0.106397 0.824623 O\n0.765479 0.106397 0.324623 O\n0.234521 0.893603 0.675377 O\n0.568281 0.904687 0.342692 O\n0.431719 0.095313 0.657308 O\n0.068281 0.095313 0.157308 O\n0.931719 0.904687 0.842692 O\n0.969578 0.608522 0.402891 O\n0.030422 0.391478 0.597109 O\n0.469578 0.391478 0.097109 O\n0.530422 0.608522 0.902891 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Tl",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Tl",
"density": 4.4880779097051375,
"density_atomic": 0.06365495959129004,
"volume": 1570.9694993457051,
"volume_molar": 9.460599454726564,
"formula_full": "Tl8 Mo12 P12 O68",
"formula_reduced": "Tl2Mo3P3O17",
"formula_anonymous": "A2B3C3D17",
"energy": -772.00886445,
"energy_per_atom": -7.7200886445000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -686.86886445,
"band_gap": 2.3488,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9816122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.727000Z",
"spacegroup": 14
},
{
"id": "mp-1110605",
"created_at": "2022-09-04T14:47:35.621224Z",
"structure_string": "Rb2 Nb1 Ag1 F6\n1.0\n0.000000 4.556372 4.556372\n4.556372 0.000000 4.556372\n4.556372 4.556372 0.000000\nRb Nb Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.768476 0.231524 0.231524 F\n0.231524 0.231524 0.768476 F\n0.231524 0.768476 0.768476 F\n0.231524 0.768476 0.231524 F\n0.768476 0.231524 0.768476 F\n0.768476 0.768476 0.231524 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Ag",
"F"
],
"chemical_system": "Ag-F-Nb-Rb",
"density": 4.263146115942126,
"density_atomic": 0.05285821356162514,
"volume": 189.18535694251992,
"volume_molar": 11.393008492386983,
"formula_full": "Rb2 Nb1 Ag1 F6",
"formula_reduced": "Rb2NbAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.59301425,
"energy_per_atom": -5.259301425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.82101425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.019000Z",
"spacegroup": 225
}
]
}