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=11460",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=11458",
"results": [
{
"id": "mp-7594",
"created_at": "2022-09-04T14:39:19.552803Z",
"structure_string": "Cs4 Li4 F8\n1.0\n5.972701 3.065728 0.000000\n-5.972701 3.065728 0.000000\n0.000000 0.537475 8.227455\nCs Li F\n4 4 8\ndirect\n0.668613 0.851862 0.432634 Cs\n0.148138 0.331387 0.067366 Cs\n0.331387 0.148138 0.567366 Cs\n0.851862 0.668613 0.932634 Cs\n0.553381 0.954357 0.861210 Li\n0.446619 0.045643 0.138790 Li\n0.954357 0.553381 0.361210 Li\n0.045643 0.446619 0.638790 Li\n0.865679 0.134321 0.750000 F\n0.679127 0.320873 0.250000 F\n0.134321 0.865679 0.250000 F\n0.320873 0.679127 0.750000 F\n0.867214 0.580196 0.578508 F\n0.419804 0.132786 0.921492 F\n0.132786 0.419804 0.421492 F\n0.580196 0.867214 0.078508 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Li",
"F"
],
"chemical_system": "Cs-F-Li",
"density": 3.9205463234017843,
"density_atomic": 0.053103124739106666,
"volume": 301.3005369949,
"volume_molar": 11.34046403029297,
"formula_full": "Cs4 Li4 F8",
"formula_reduced": "CsLiF2",
"formula_anonymous": "ABC2",
"energy": -74.65835394,
"energy_per_atom": -4.66614712125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.96235394,
"band_gap": 6.2744,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.673000Z",
"spacegroup": 15
},
{
"id": "mp-1213843",
"created_at": "2022-09-04T14:39:19.554914Z",
"structure_string": "Co4 S4 O32\n1.0\n13.124061 0.000000 0.000000\n0.000000 5.750999 0.000000\n0.000000 5.732813 7.450034\nCo S O\n4 4 32\ndirect\n0.393000 0.835833 0.226193 Co\n0.607000 0.164167 0.773807 Co\n0.893000 0.164167 0.273807 Co\n0.107000 0.835833 0.726193 Co\n0.607936 0.625453 0.180867 S\n0.392064 0.374547 0.819133 S\n0.107936 0.374547 0.319133 S\n0.892064 0.625453 0.680867 S\n0.874887 0.516541 0.083958 O\n0.125113 0.483459 0.916042 O\n0.374887 0.483459 0.416042 O\n0.625113 0.516541 0.583958 O\n0.368695 0.718850 0.098212 O\n0.631305 0.281150 0.901788 O\n0.868695 0.281150 0.401788 O\n0.131305 0.718850 0.598212 O\n0.589488 0.311528 0.281430 O\n0.410512 0.688472 0.718570 O\n0.089488 0.688472 0.218570 O\n0.910512 0.311528 0.781430 O\n0.273066 0.948038 0.234038 O\n0.726934 0.051962 0.765962 O\n0.773066 0.051962 0.265962 O\n0.226934 0.948038 0.734038 O\n0.912642 0.019164 0.147810 O\n0.087358 0.980836 0.852190 O\n0.412642 0.980836 0.352190 O\n0.587358 0.019164 0.647810 O\n0.712720 0.705762 0.187230 O\n0.287280 0.294238 0.812770 O\n0.212720 0.294238 0.312770 O\n0.787280 0.705762 0.687230 O\n0.541752 0.755800 0.251308 O\n0.458248 0.244200 0.748692 O\n0.041752 0.244200 0.248692 O\n0.958248 0.755800 0.751308 O\n0.574326 0.767523 0.987013 O\n0.425674 0.232477 0.012987 O\n0.074326 0.232477 0.512987 O\n0.925674 0.767523 0.487013 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S",
"density": 2.5868444690063668,
"density_atomic": 0.07113612500489953,
"volume": 562.3022057673929,
"volume_molar": 8.46565758197431,
"formula_full": "Co4 S4 O32",
"formula_reduced": "CoSO8",
"formula_anonymous": "ABC8",
"energy": -225.69875031000004,
"energy_per_atom": -5.642468757750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.16275031000004,
"band_gap": 0.0501,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.630000Z",
"spacegroup": 14
},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 O\n0.341498 0.076751 0.009816 O\n0.158502 0.576751 0.009816 O\n0.341498 0.076751 0.490184 O\n0.841498 0.423249 0.509816 O\n0.658502 0.923249 0.990184 O\n0.579217 0.072982 0.415614 O\n0.920783 0.572982 0.084386 O\n0.420783 0.927018 0.915614 O\n0.079217 0.427018 0.584386 O\n0.420783 0.927018 0.584386 O\n0.079217 0.427018 0.915614 O\n0.579217 0.072982 0.084386 O\n0.920783 0.572982 0.415614 O\n0.565700 0.419970 0.083723 O\n0.934300 0.919970 0.416277 O\n0.434300 0.580030 0.583723 O\n0.065700 0.080030 0.916277 O\n0.434300 0.580030 0.916277 O\n0.065700 0.080030 0.583723 O\n0.565700 0.419970 0.416277 O\n0.934300 0.919970 0.083723 O\n0.850145 0.068124 0.327712 O\n0.649855 0.568124 0.172288 O\n0.149855 0.931876 0.827712 O\n0.350145 0.431876 0.672288 O\n0.149855 0.931876 0.672288 O\n0.350145 0.431876 0.827712 O\n0.850145 0.068124 0.172288 O\n0.649855 0.568124 0.327712 O\n0.833141 0.413569 0.170002 O\n0.666859 0.913569 0.329998 O\n0.166859 0.586431 0.670002 O\n0.333141 0.086431 0.829998 O\n0.166859 0.586431 0.829998 O\n0.333141 0.086431 0.670002 O\n0.833141 0.413569 0.329998 O\n0.666859 0.913569 0.170002 O\n0.846199 0.757043 0.009780 O\n0.653801 0.257043 0.490220 O\n0.153801 0.242957 0.509780 O\n0.346199 0.742957 0.990220 O\n0.153801 0.242957 0.990220 O\n0.346199 0.742957 0.509780 O\n0.846199 0.757043 0.490220 O\n0.653801 0.257043 0.009780 O\n0.817202 0.734905 0.163482 O\n0.682798 0.234905 0.336518 O\n0.182798 0.265095 0.663482 O\n0.317202 0.765095 0.836518 O\n0.182798 0.265095 0.836518 O\n0.317202 0.765095 0.663482 O\n0.817202 0.734905 0.336518 O\n0.682798 0.234905 0.163482 O\n0.605293 0.743824 0.074259 O\n0.894707 0.243824 0.425741 O\n0.394707 0.256176 0.574259 O\n0.105293 0.756176 0.925741 O\n0.394707 0.256176 0.925741 O\n0.105293 0.756176 0.574259 O\n0.605293 0.743824 0.425741 O\n0.894707 0.243824 0.074259 O\n0.407629 0.563944 0.250000 O\n0.092371 0.063944 0.250000 O\n0.592371 0.436056 0.750000 O\n0.907629 0.936056 0.750000 O\n0.417203 0.918182 0.250000 O\n0.082797 0.418182 0.250000 O\n0.582797 0.081818 0.750000 O\n0.917203 0.581818 0.750000 O\n0.825034 0.077434 0.666189 O\n0.674966 0.577434 0.833811 O\n0.174966 0.922566 0.166189 O\n0.325034 0.422566 0.333811 O\n0.174966 0.922566 0.333811 O\n0.325034 0.422566 0.166189 O\n0.825034 0.077434 0.833811 O\n0.674966 0.577434 0.666189 O\n0.837944 0.435980 0.831021 O\n0.662056 0.935980 0.668979 O\n0.162056 0.564020 0.331021 O\n0.337944 0.064020 0.168979 O\n0.162056 0.564020 0.168979 O\n0.337944 0.064020 0.331021 O\n0.837944 0.435980 0.668979 O\n0.662056 0.935980 0.831021 O\n0.938615 0.914925 0.250000 O\n0.561385 0.414925 0.250000 O\n0.061385 0.085075 0.750000 O\n0.438615 0.585075 0.750000 O\n0.920572 0.562965 0.250000 O\n0.579428 0.062965 0.250000 O\n0.079428 0.437035 0.750000 O\n0.420572 0.937035 0.750000 O\n0.592719 0.430409 0.589023 O\n0.907281 0.930409 0.910977 O\n0.407281 0.569591 0.089023 O\n0.092719 0.069591 0.410977 O\n0.407281 0.569591 0.410977 O\n0.092719 0.069591 0.089023 O\n0.592719 0.430409 0.910977 O\n0.907281 0.930409 0.589023 O\n0.578238 0.076568 0.917631 O\n0.921762 0.576568 0.582369 O\n0.421762 0.923432 0.417631 O\n0.078238 0.423432 0.082369 O\n0.421762 0.923432 0.082369 O\n0.078238 0.423432 0.417631 O\n0.578238 0.076568 0.582369 O\n0.921762 0.576568 0.917631 O\n",
"nsites": 200,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.50497859955559,
"density_atomic": 0.07858938897463581,
"volume": 2544.872820738543,
"volume_molar": 7.662791171392877,
"formula_full": "Mn56 Pb24 O120",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -1560.87446866,
"energy_per_atom": -7.8043723433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1385.02646866,
"band_gap": 0.0435999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 200.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
"id": "mp-1186348",
"created_at": "2022-09-04T14:39:22.007102Z",
"structure_string": "Nd1 Gd3\n1.0\n5.113036 0.000000 0.000000\n0.000000 5.113036 0.000000\n0.000000 0.000000 5.113036\nNd Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Gd"
],
"chemical_system": "Gd-Nd",
"density": 7.6522230022579505,
"density_atomic": 0.0299242613945846,
"volume": 133.6708013359314,
"volume_molar": 20.124609528674373,
"formula_full": "Nd1 Gd3",
"formula_reduced": "NdGd3",
"formula_anonymous": "AB3",
"energy": -46.9235021,
"energy_per_atom": -11.730875525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.9235021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0447469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.326000Z",
"spacegroup": 221
},
{
"id": "mp-1203061",
"created_at": "2022-09-04T14:39:19.536585Z",
"structure_string": "Tc8 F32\n1.0\n5.484986 0.000000 0.000000\n0.000000 10.002398 0.000000\n0.000000 0.000000 11.781774\nTc F\n8 32\ndirect\n0.594488 0.627878 0.176101 Tc\n0.405512 0.127878 0.323899 Tc\n0.905512 0.372122 0.676101 Tc\n0.094488 0.872122 0.823899 Tc\n0.405512 0.372122 0.823899 Tc\n0.594488 0.872122 0.676101 Tc\n0.094488 0.627878 0.323899 Tc\n0.905512 0.127878 0.176101 Tc\n0.409002 0.731432 0.306397 F\n0.590998 0.231432 0.193603 F\n0.090998 0.268568 0.806397 F\n0.909002 0.768568 0.693603 F\n0.590998 0.268568 0.693603 F\n0.409002 0.768568 0.806397 F\n0.909002 0.731432 0.193603 F\n0.090998 0.231432 0.306397 F\n0.280713 0.524211 0.193911 F\n0.719287 0.024211 0.306089 F\n0.219287 0.475789 0.693911 F\n0.780713 0.975789 0.806089 F\n0.719287 0.475789 0.806089 F\n0.280713 0.975789 0.693911 F\n0.780713 0.524211 0.306089 F\n0.219287 0.024211 0.193911 F\n0.456347 0.745229 0.071577 F\n0.543653 0.245229 0.428423 F\n0.043653 0.254771 0.571577 F\n0.956347 0.754771 0.928423 F\n0.543653 0.254771 0.928423 F\n0.456347 0.754771 0.571577 F\n0.956347 0.745229 0.428423 F\n0.043653 0.245229 0.071577 F\n0.731520 0.510234 0.071494 F\n0.268480 0.010234 0.428506 F\n0.768480 0.489766 0.571494 F\n0.231520 0.989766 0.928506 F\n0.268480 0.489766 0.928506 F\n0.731520 0.989766 0.571494 F\n0.231520 0.510234 0.428506 F\n0.768480 0.010234 0.071494 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tc",
"F"
],
"chemical_system": "F-Tc",
"density": 3.5758726850929072,
"density_atomic": 0.06188275624135575,
"volume": 646.3836200829775,
"volume_molar": 9.731532862745134,
"formula_full": "Tc8 F32",
"formula_reduced": "TcF4",
"formula_anonymous": "AB4",
"energy": -237.04777387,
"energy_per_atom": -5.92619434675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.26377387,
"band_gap": 1.3061,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.705000Z",
"spacegroup": 61
},
{
"id": "mp-24609",
"created_at": "2022-09-04T14:39:19.540101Z",
"structure_string": "Rb2 Mn2 P6 H2 O20\n1.0\n4.240953 6.204578 0.000000\n-4.240953 6.204578 0.000000\n0.000000 3.091003 8.736224\nRb Mn P H O\n2 2 6 2 20\ndirect\n0.438482 0.561518 0.750000 Rb\n0.561518 0.438482 0.250000 Rb\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.870037 0.129963 0.750000 P\n0.129963 0.870037 0.250000 P\n0.268238 0.144366 0.706051 P\n0.855634 0.731762 0.793949 P\n0.731762 0.855634 0.293949 P\n0.144366 0.268238 0.206051 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.845875 0.287485 0.609139 O\n0.712515 0.154125 0.890861 O\n0.154125 0.712515 0.390861 O\n0.287485 0.845875 0.109139 O\n0.369159 0.150388 0.825266 O\n0.849612 0.630841 0.674734 O\n0.630841 0.849612 0.174734 O\n0.150388 0.369159 0.325266 O\n0.095649 0.070372 0.301197 O\n0.929628 0.904351 0.198803 O\n0.904351 0.929628 0.698803 O\n0.070372 0.095649 0.801197 O\n0.350283 0.216045 0.105884 O\n0.783955 0.649717 0.394116 O\n0.649717 0.783955 0.894116 O\n0.216045 0.350283 0.605884 O\n0.981787 0.378490 0.114445 O\n0.621510 0.018213 0.385555 O\n0.018213 0.621510 0.885555 O\n0.378490 0.981787 0.614445 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-Rb",
"density": 2.848448842562534,
"density_atomic": 0.06960180679551725,
"volume": 459.75817975548557,
"volume_molar": 8.652276481402865,
"formula_full": "Rb2 Mn2 P6 H2 O20",
"formula_reduced": "RbMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -237.85280537,
"energy_per_atom": -7.4329001678125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.77680537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0025222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.801000Z",
"spacegroup": 15
},
{
"id": "mp-1206877",
"created_at": "2022-09-04T14:39:19.541630Z",
"structure_string": "Lu3 Pb1 C1\n1.0\n4.786868 0.000000 0.000000\n0.000000 4.786868 0.000000\n0.000000 0.000000 4.786868\nLu Pb C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Pb",
"C"
],
"chemical_system": "C-Lu-Pb",
"density": 11.265043557446146,
"density_atomic": 0.045584337669946434,
"volume": 109.68679716709977,
"volume_molar": 13.21098664107688,
"formula_full": "Lu3 Pb1 C1",
"formula_reduced": "Lu3PbC",
"formula_anonymous": "ABC3",
"energy": -29.34030193,
"energy_per_atom": -5.868060386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.34030193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.049000Z",
"spacegroup": 221
},
{
"id": "mp-569779",
"created_at": "2022-09-04T14:39:19.572472Z",
"structure_string": "Sc1 Sb1 Pd1\n1.0\n0.000000 3.188281 3.188281\n3.188281 0.000000 3.188281\n3.188281 3.188281 0.000000\nSc Sb Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sc",
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-Sc",
"density": 6.997261968796528,
"density_atomic": 0.046282998324932365,
"volume": 64.81861825239439,
"volume_molar": 13.011561432820807,
"formula_full": "Sc1 Sb1 Pd1",
"formula_reduced": "ScSbPd",
"formula_anonymous": "ABC",
"energy": -18.76831775,
"energy_per_atom": -6.256105916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.76831775,
"band_gap": 0.0155000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.119000Z",
"spacegroup": 216
},
{
"id": "mp-1272680",
"created_at": "2022-09-04T14:39:19.572800Z",
"structure_string": "Co4 O8\n1.0\n2.843489 0.004567 0.031462\n-1.419523 2.446488 -0.071581\n0.230744 -0.365341 19.414364\nCo O\n4 8\ndirect\n0.001220 0.001342 0.499638 Co\n0.000883 0.000067 0.750616 Co\n0.999892 0.999750 0.000057 Co\n0.998014 0.998845 0.249687 Co\n0.664232 0.316177 0.201130 O\n0.667344 0.318502 0.451071 O\n0.667036 0.317195 0.702059 O\n0.666124 0.316999 0.951495 O\n0.333678 0.682521 0.048620 O\n0.331838 0.681550 0.298242 O\n0.335039 0.684127 0.548213 O\n0.334700 0.682927 0.799169 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.4704094786081425,
"density_atomic": 0.08881835863488946,
"volume": 135.10720288503714,
"volume_molar": 6.7802882788630985,
"formula_full": "Co4 O8",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -80.81657469,
"energy_per_atom": -6.734714557499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.76857469,
"band_gap": 1.2544,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.008284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.778000Z",
"spacegroup": 12
},
{
"id": "mp-1215648",
"created_at": "2022-09-04T14:39:19.587356Z",
"structure_string": "Zn4 Te3 O1\n1.0\n-2.948231 -2.948231 0.000000\n0.000000 2.948231 -2.948231\n8.727484 -8.727484 -5.779253\nZn Te O\n4 3 1\ndirect\n0.988671 0.977341 0.966012 Zn\n0.746192 0.492384 0.238575 Zn\n0.504263 0.008525 0.512788 Zn\n0.263368 0.526736 0.790105 Zn\n0.054262 0.108524 0.162786 Te\n0.811895 0.623790 0.435686 Te\n0.569669 0.139339 0.709008 Te\n0.311680 0.623361 0.935041 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Te",
"O"
],
"chemical_system": "O-Te-Zn",
"density": 5.430356085049847,
"density_atomic": 0.039613102183673324,
"volume": 201.95338307276594,
"volume_molar": 15.202396247779973,
"formula_full": "Zn4 Te3 O1",
"formula_reduced": "Zn4Te3O",
"formula_anonymous": "AB3C4",
"energy": -25.21200538,
"energy_per_atom": -3.1515006725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.25900538,
"band_gap": 0.0053999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.125000Z",
"spacegroup": 160
},
{
"id": "mp-1228616",
"created_at": "2022-09-04T14:39:19.589158Z",
"structure_string": "Ba4 Pb8 S12 O48\n1.0\n8.711293 0.000000 0.000000\n-0.042620 9.037195 0.000000\n-0.043276 -1.127010 13.124007\nBa Pb S O\n4 8 12 48\ndirect\n0.682001 0.688674 0.969252 Ba\n0.683179 0.023416 0.635923 Ba\n0.682982 0.356343 0.304042 Ba\n0.181679 0.810501 0.030178 Ba\n0.188510 0.136932 0.693463 Pb\n0.188968 0.470048 0.360369 Pb\n0.305006 0.305482 0.025242 Pb\n0.304158 0.635956 0.693516 Pb\n0.304147 0.969429 0.361588 Pb\n0.806902 0.196667 0.971882 Pb\n0.809723 0.528619 0.639396 Pb\n0.805965 0.861907 0.306988 Pb\n0.942855 0.206995 0.478545 S\n0.940113 0.539658 0.146098 S\n0.940068 0.874505 0.810941 S\n0.431945 0.295035 0.522472 S\n0.434530 0.626316 0.189926 S\n0.434655 0.961943 0.854290 S\n0.064308 0.129179 0.189578 S\n0.065578 0.457356 0.853752 S\n0.065111 0.793538 0.521673 S\n0.565520 0.040717 0.145357 S\n0.563080 0.372413 0.811000 S\n0.562923 0.706053 0.478246 S\n0.093803 0.145899 0.447893 O\n0.092493 0.483429 0.113554 O\n0.092476 0.812529 0.784405 O\n0.589070 0.348461 0.549264 O\n0.590510 0.681055 0.218683 O\n0.590606 0.018612 0.881176 O\n0.911465 0.185016 0.217787 O\n0.914188 0.517305 0.883891 O\n0.911924 0.850062 0.549606 O\n0.413186 0.980592 0.115449 O\n0.410766 0.311938 0.781007 O\n0.410534 0.646093 0.447826 O\n0.813122 0.114150 0.432061 O\n0.812412 0.444594 0.099494 O\n0.812485 0.780417 0.763018 O\n0.310072 0.391862 0.570938 O\n0.311189 0.724660 0.235437 O\n0.311293 0.055586 0.904684 O\n0.191251 0.223516 0.236474 O\n0.195053 0.548444 0.899412 O\n0.191755 0.888213 0.569148 O\n0.693334 0.949721 0.099943 O\n0.692170 0.282431 0.766110 O\n0.691856 0.616023 0.433179 O\n0.927772 0.215252 0.592549 O\n0.927769 0.545825 0.260106 O\n0.919421 0.885584 0.924425 O\n0.411374 0.287121 0.408566 O\n0.418405 0.614433 0.076172 O\n0.412290 0.957187 0.740592 O\n0.082140 0.973716 0.222343 O\n0.080280 0.301766 0.886832 O\n0.082335 0.638508 0.555034 O\n0.580701 0.196348 0.112424 O\n0.578627 0.528182 0.778384 O\n0.578628 0.862025 0.445315 O\n0.081694 0.121032 0.075005 O\n0.079785 0.450029 0.738990 O\n0.083113 0.785977 0.407233 O\n0.581072 0.048669 0.260164 O\n0.578512 0.380601 0.925952 O\n0.578197 0.714445 0.592957 O\n0.927846 0.361933 0.446299 O\n0.919583 0.694651 0.115580 O\n0.927480 0.028433 0.776911 O\n0.411422 0.140368 0.554963 O\n0.412197 0.473112 0.224614 O\n0.418439 0.806513 0.884431 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Pb",
"S",
"O"
],
"chemical_system": "Ba-O-Pb-S",
"density": 5.399600075787273,
"density_atomic": 0.06968667903887722,
"volume": 1033.1960281796785,
"volume_molar": 8.641738769959655,
"formula_full": "Ba4 Pb8 S12 O48",
"formula_reduced": "BaPb2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -480.96002184,
"energy_per_atom": -6.680000303333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.98402184,
"band_gap": 4.1233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.300000Z",
"spacegroup": 1
},
{
"id": "mp-1539317",
"created_at": "2022-09-04T14:39:19.678810Z",
"structure_string": "Ta4 O10\n1.0\n3.871206 -0.000002 0.000001\n0.000002 3.904435 -0.000105\n0.000005 0.000347 13.128448\nTa O\n4 10\ndirect\n0.018571 0.976674 0.145832 Ta\n0.518571 0.023324 0.354167 Ta\n0.518570 0.023321 0.645831 Ta\n0.018570 0.976681 0.854169 Ta\n0.518573 0.998334 0.184978 O\n0.018573 0.001661 0.315023 O\n0.018572 0.001664 0.684977 O\n0.518572 0.998341 0.815022 O\n0.018566 0.493022 0.851538 O\n0.518568 0.506972 0.648462 O\n0.518568 0.506977 0.351538 O\n0.518574 0.005038 0.500000 O\n0.018574 0.994962 0.999999 O\n0.018569 0.493027 0.148461 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 7.395679992592106,
"density_atomic": 0.07055213613974512,
"volume": 198.43481382717744,
"volume_molar": 8.535731289654692,
"formula_full": "Ta4 O10",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
"energy": -143.60872803,
"energy_per_atom": -10.257766287857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.73872803,
"band_gap": 2.3196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.802000Z",
"spacegroup": 59
}
]
}