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{
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"results": [
{
"id": "mp-617298",
"created_at": "2022-09-04T14:46:07.679635Z",
"structure_string": "Cs2 U2 Ti2 Te10\n1.0\n6.191364 0.000000 0.000000\n0.000000 8.562085 0.000000\n0.000000 0.000000 10.342254\nCs U Ti Te\n2 2 2 10\ndirect\n0.750000 0.500000 0.213937 Cs\n0.250000 0.500000 0.786063 Cs\n0.750000 0.000000 0.669911 U\n0.250000 0.000000 0.330089 U\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.756766 0.500000 Te\n0.750000 0.239550 0.889667 Te\n0.750000 0.760450 0.889667 Te\n0.000000 0.243234 0.500000 Te\n0.250000 0.000000 0.773840 Te\n0.750000 0.000000 0.226160 Te\n0.500000 0.756766 0.500000 Te\n0.250000 0.760450 0.110333 Te\n0.250000 0.239550 0.110333 Te\n0.500000 0.243234 0.500000 Te\n",
"nsites": 16,
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],
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"density": 6.401642027300512,
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"volume": 548.2530699427554,
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"formula_full": "Cs2 U2 Ti2 Te10",
"formula_reduced": "CsUTiTe5",
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"updated_at": "2021-11-28T01:37:22.157000Z",
"spacegroup": 51
},
{
"id": "mp-21613",
"created_at": "2022-09-04T14:41:26.006045Z",
"structure_string": "K5 Pb24\n1.0\n-6.286394 6.286394 6.286394\n6.286394 -6.286394 6.286394\n6.286394 6.286394 -6.286394\nK Pb\n5 24\ndirect\n0.000000 0.363523 0.000000 K\n0.363523 0.000000 0.000000 K\n0.000000 0.000000 0.363523 K\n0.636477 0.636477 0.636477 K\n0.000000 0.000000 0.000000 K\n0.809588 0.198820 0.198820 Pb\n0.000000 0.610768 0.801180 Pb\n0.000000 0.801180 0.610768 Pb\n0.610768 0.801180 0.000000 Pb\n0.389232 0.389232 0.190412 Pb\n0.190412 0.389232 0.389232 Pb\n0.198820 0.809588 0.198820 Pb\n0.722326 0.401518 0.401518 Pb\n0.679192 0.679192 0.277674 Pb\n0.598482 0.320808 0.000000 Pb\n0.000000 0.598482 0.320808 Pb\n0.000000 0.320808 0.598482 Pb\n0.598482 0.000000 0.320808 Pb\n0.679192 0.277674 0.679192 Pb\n0.320808 0.598482 0.000000 Pb\n0.320808 0.000000 0.598482 Pb\n0.401518 0.722326 0.401518 Pb\n0.401518 0.401518 0.722326 Pb\n0.277674 0.679192 0.679192 Pb\n0.198820 0.198820 0.809588 Pb\n0.801180 0.610768 0.000000 Pb\n0.610768 0.000000 0.801180 Pb\n0.801180 0.000000 0.610768 Pb\n0.389232 0.190412 0.389232 Pb\n",
"nsites": 29,
"nelements": 2,
"elements": [
"K",
"Pb"
],
"chemical_system": "K-Pb",
"density": 8.636371505610052,
"density_atomic": 0.02918322044203382,
"volume": 993.7217195614944,
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"formula_full": "K5 Pb24",
"formula_reduced": "K5Pb24",
"formula_anonymous": "A5B24",
"energy": -97.24585085,
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"updated_at": "2021-11-28T01:35:22.037000Z",
"spacegroup": 217
},
{
"id": "mp-1192769",
"created_at": "2022-09-04T14:47:18.365886Z",
"structure_string": "Cs6 Tl4 Cl18\n1.0\n7.379936 -6.624583 0.000000\n7.379936 6.624583 0.000000\n1.433393 0.000000 9.812948\nCs Tl Cl\n6 4 18\ndirect\n0.750000 0.084257 0.415743 Cs\n0.415743 0.750000 0.084257 Cs\n0.084257 0.415743 0.750000 Cs\n0.250000 0.915743 0.584257 Cs\n0.584257 0.250000 0.915743 Cs\n0.915743 0.584257 0.250000 Cs\n0.649183 0.649183 0.649183 Tl\n0.350817 0.350817 0.350817 Tl\n0.149183 0.149183 0.149183 Tl\n0.850817 0.850817 0.850817 Tl\n0.750000 0.597220 0.902780 Cl\n0.902780 0.750000 0.597220 Cl\n0.597220 0.902780 0.750000 Cl\n0.250000 0.402780 0.097220 Cl\n0.097220 0.250000 0.402780 Cl\n0.402780 0.097220 0.250000 Cl\n0.761069 0.417747 0.588921 Cl\n0.588921 0.761069 0.417747 Cl\n0.417747 0.588921 0.761069 Cl\n0.238931 0.582253 0.411079 Cl\n0.411079 0.238931 0.582253 Cl\n0.582253 0.411079 0.238931 Cl\n0.917747 0.261069 0.088921 Cl\n0.261069 0.088921 0.917747 Cl\n0.088921 0.917747 0.261069 Cl\n0.082253 0.738931 0.911079 Cl\n0.738931 0.911079 0.082253 Cl\n0.911079 0.082253 0.738931 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Cl"
],
"chemical_system": "Cl-Cs-Tl",
"density": 3.899354937892519,
"density_atomic": 0.029182157485616707,
"volume": 959.4904014139678,
"volume_molar": 20.636379482799345,
"formula_full": "Cs6 Tl4 Cl18",
"formula_reduced": "Cs3Tl2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -95.45397853,
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"updated_at": "2021-11-28T01:38:06.287000Z",
"spacegroup": 167
},
{
"id": "mp-865956",
"created_at": "2022-09-04T14:43:06.969797Z",
"structure_string": "Ir2 Cl6\n1.0\n4.829472 -8.364892 0.000000\n4.829472 8.364892 0.000000\n0.000000 0.000000 3.393319\nIr Cl\n2 6\ndirect\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n0.231024 0.462048 0.250000 Cl\n0.537952 0.768976 0.250000 Cl\n0.231024 0.768976 0.250000 Cl\n0.768976 0.537952 0.750000 Cl\n0.462048 0.231024 0.750000 Cl\n0.768976 0.231024 0.750000 Cl\n",
"nsites": 8,
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"elements": [
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"Cl"
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"density": 3.6167568574326068,
"density_atomic": 0.029179329748782654,
"volume": 274.1666813074675,
"volume_molar": 20.63837933169538,
"formula_full": "Ir2 Cl6",
"formula_reduced": "IrCl3",
"formula_anonymous": "AB3",
"energy": -32.66601526,
"energy_per_atom": -4.0832519075,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.235000Z",
"spacegroup": 194
},
{
"id": "mp-1227395",
"created_at": "2022-09-04T14:39:19.313258Z",
"structure_string": "Ca1 Tm2 Te4\n1.0\n4.370485 0.000000 0.000000\n0.000000 7.458082 0.000000\n0.000000 2.367030 7.360288\nCa Tm Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.761248 0.241762 Te\n0.000000 0.254428 0.235324 Te\n0.500000 0.238752 0.758238 Te\n0.000000 0.745572 0.764676 Te\n",
"nsites": 7,
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"elements": [
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"Tm",
"Te"
],
"chemical_system": "Ca-Te-Tm",
"density": 6.1486512090067516,
"density_atomic": 0.029177390228358503,
"volume": 239.91179283733405,
"volume_molar": 20.63975123500551,
"formula_full": "Ca1 Tm2 Te4",
"formula_reduced": "Ca(TmTe2)2",
"formula_anonymous": "AB2C4",
"energy": -35.308241030000005,
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"updated_at": "2021-11-28T01:34:31.134000Z",
"spacegroup": 10
},
{
"id": "mp-578882",
"created_at": "2022-09-04T14:43:36.728287Z",
"structure_string": "Sb4 Pb8 S8 I12\n1.0\n16.748202 0.000000 0.000000\n0.000000 7.804178 0.000000\n0.000000 2.510482 8.390956\nSb Pb S I\n4 8 8 12\ndirect\n0.981010 0.303636 0.677728 Sb\n0.481010 0.696364 0.822272 Sb\n0.518990 0.303636 0.177728 Sb\n0.018990 0.696364 0.322272 Sb\n0.472781 0.755968 0.308136 Pb\n0.733680 0.611708 0.336060 Pb\n0.527219 0.244032 0.691864 Pb\n0.027219 0.755968 0.808136 Pb\n0.233680 0.388292 0.163940 Pb\n0.266320 0.388292 0.663940 Pb\n0.972781 0.244032 0.191864 Pb\n0.766320 0.611708 0.836060 Pb\n0.424195 0.538613 0.632984 S\n0.914632 0.461657 0.405952 S\n0.924195 0.461387 0.867016 S\n0.085368 0.538343 0.594048 S\n0.414632 0.538343 0.094048 S\n0.575805 0.461387 0.367016 S\n0.585368 0.461657 0.905952 S\n0.075805 0.538613 0.132984 S\n0.882919 0.866981 0.032804 I\n0.380258 0.102268 0.967782 I\n0.119742 0.102268 0.467782 I\n0.741316 0.310252 0.669218 I\n0.117081 0.133019 0.967196 I\n0.619742 0.897732 0.032218 I\n0.241316 0.689748 0.830782 I\n0.880258 0.897732 0.532218 I\n0.617081 0.866981 0.532804 I\n0.382919 0.133019 0.467196 I\n0.758684 0.310252 0.169218 I\n0.258684 0.689748 0.330782 I\n",
"nsites": 32,
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"elements": [
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"Pb",
"S",
"I"
],
"chemical_system": "I-Pb-S-Sb",
"density": 5.941181299600147,
"density_atomic": 0.02917717081471604,
"volume": 1096.7478719307567,
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"formula_full": "Sb4 Pb8 S8 I12",
"formula_reduced": "SbPb2S2I3",
"formula_anonymous": "AB2C2D3",
"energy": -122.03294062,
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"updated_at": "2021-11-28T01:36:19.321000Z",
"spacegroup": 14
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{
"id": "mp-1209953",
"created_at": "2022-09-04T14:41:52.637074Z",
"structure_string": "Nd8 Ru2\n1.0\n-5.554483 -5.554483 0.000000\n-5.554483 0.000000 -5.554483\n0.000000 -5.554483 -5.554483\nNd Ru\n8 2\ndirect\n0.613226 0.613226 0.613226 Nd\n0.160322 0.613226 0.613226 Nd\n0.613226 0.160322 0.613226 Nd\n0.589678 0.136774 0.136774 Nd\n0.136774 0.136774 0.136774 Nd\n0.613226 0.613226 0.160322 Nd\n0.136774 0.589678 0.136774 Nd\n0.136774 0.136774 0.589678 Nd\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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],
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"density": 6.570103421013326,
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"volume": 342.7369450649161,
"volume_molar": 20.64010126833312,
"formula_full": "Nd8 Ru2",
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"formula_anonymous": "AB4",
"energy": -53.97870986,
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"updated_at": "2021-11-28T01:35:34.470000Z",
"spacegroup": 227
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{
"id": "mp-1112193",
"created_at": "2022-09-04T14:43:48.956844Z",
"structure_string": "K2 Y1 Hg1 Cl6\n1.0\n0.000000 5.554692 5.554692\n5.554692 0.000000 5.554692\n5.554692 5.554692 0.000000\nK Y Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.762967 0.237033 0.237033 Cl\n0.237033 0.237033 0.762967 Cl\n0.237033 0.762967 0.762967 Cl\n0.237033 0.762967 0.237033 Cl\n0.762967 0.237033 0.762967 Cl\n0.762967 0.762967 0.237033 Cl\n",
"nsites": 10,
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"elements": [
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"Y",
"Hg",
"Cl"
],
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"density": 2.8117349300402217,
"density_atomic": 0.029173602119607824,
"volume": 342.7756352815587,
"volume_molar": 20.64243124763969,
"formula_full": "K2 Y1 Hg1 Cl6",
"formula_reduced": "K2YHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -40.44089437,
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"updated_at": "2021-11-28T01:36:10.759000Z",
"spacegroup": 225
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{
"id": "mp-1226846",
"created_at": "2022-09-04T14:42:44.751242Z",
"structure_string": "Cd5 Te4 S1\n1.0\n18.779202 -2.298367 0.000000\n18.779202 2.298367 0.000000\n18.497907 0.000000 3.970938\nCd Te S\n5 4 1\ndirect\n0.995018 0.995018 0.995018 Cd\n0.604922 0.604922 0.604922 Cd\n0.202337 0.202337 0.202337 Cd\n0.799935 0.799935 0.799935 Cd\n0.397471 0.397471 0.397471 Cd\n0.553813 0.553813 0.553813 Te\n0.151394 0.151394 0.151394 Te\n0.749056 0.749056 0.749056 Te\n0.346694 0.346694 0.346694 Te\n0.949359 0.949359 0.949359 S\n",
"nsites": 10,
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"elements": [
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"Te",
"S"
],
"chemical_system": "Cd-S-Te",
"density": 5.350607190307138,
"density_atomic": 0.029172952651498357,
"volume": 342.783266385838,
"volume_molar": 20.642890803480928,
"formula_full": "Cd5 Te4 S1",
"formula_reduced": "Cd5Te4S",
"formula_anonymous": "AB4C5",
"energy": -28.0198798,
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"updated_at": "2021-11-28T01:35:55.479000Z",
"spacegroup": 160
},
{
"id": "mp-1079041",
"created_at": "2022-09-04T14:46:25.627526Z",
"structure_string": "Cd1 I4 N4\n1.0\n4.672379 5.410363 0.000000\n-4.672379 5.410363 0.000000\n0.000000 1.592712 6.102078\nCd I N\n1 4 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.800080 0.800080 0.803898 I\n0.199920 0.199920 0.196102 I\n0.410356 0.410356 0.703100 I\n0.589644 0.589644 0.296900 I\n0.299609 0.922098 0.743245 N\n0.922098 0.299609 0.743245 N\n0.700391 0.077902 0.256755 N\n0.077902 0.700391 0.256755 N\n",
"nsites": 9,
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"N"
],
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"density": 3.6388097129337726,
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"volume": 308.51211148706204,
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"formula_full": "Cd1 I4 N4",
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"formula_anonymous": "AB4C4",
"energy": -24.33700765,
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"spacegroup": 12
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{
"id": "mp-31474",
"created_at": "2022-09-04T14:47:33.853337Z",
"structure_string": "Rb2 Hg7\n1.0\n3.619518 -6.269189 0.000000\n3.619518 6.269189 0.000000\n0.000000 0.000000 6.798696\nRb Hg\n2 7\ndirect\n0.333333 0.666667 0.847781 Rb\n0.666667 0.333333 0.152219 Rb\n0.179952 0.359903 0.337152 Hg\n0.640097 0.820048 0.337152 Hg\n0.179952 0.820048 0.337152 Hg\n0.820048 0.640097 0.662848 Hg\n0.820048 0.179952 0.662848 Hg\n0.359903 0.179952 0.662848 Hg\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"density": 8.47676263454847,
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"volume": 308.54443777840737,
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"formula_full": "Rb2 Hg7",
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"formula_anonymous": "A2B7",
"energy": -6.02786487,
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"updated_at": "2021-11-28T01:38:11.199000Z",
"spacegroup": 164
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{
"id": "mp-1184326",
"created_at": "2022-09-04T14:43:17.590102Z",
"structure_string": "Eu3 Hf1\n1.0\n-2.582484 2.582484 5.140436\n2.582484 -2.582484 5.140436\n2.582484 2.582484 -5.140436\nEu Hf\n3 1\ndirect\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.750000 0.250000 0.500000 Eu\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"Hf"
],
"chemical_system": "Eu-Hf",
"density": 7.681830540889019,
"density_atomic": 0.029169216546300142,
"volume": 137.13086855283964,
"volume_molar": 20.645534824156446,
"formula_full": "Eu3 Hf1",
"formula_reduced": "Eu3Hf",
"formula_anonymous": "AB3",
"energy": -39.22289453,
"energy_per_atom": -9.8057236325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.22289453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8926831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.639000Z",
"spacegroup": 139
}
]
}