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{
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"results": [
{
"id": "mp-1112629",
"created_at": "2022-09-04T14:40:29.980835Z",
"structure_string": "Cs2 Al1 Hg1 Br6\n1.0\n0.000000 5.598710 5.598710\n5.598710 0.000000 5.598710\n5.598710 5.598710 0.000000\nCs Al Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.771610 0.228390 0.228390 Br\n0.228390 0.228390 0.771610 Br\n0.228390 0.771610 0.771610 Br\n0.228390 0.771610 0.228390 Br\n0.771610 0.228390 0.771610 Br\n0.771610 0.771610 0.228390 Br\n",
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{
"id": "mp-27451",
"created_at": "2022-09-04T14:44:28.745680Z",
"structure_string": "Tl12 Pb4 Br20\n1.0\n8.716193 0.000000 0.000000\n0.000000 9.241367 0.000000\n0.000000 0.000000 15.686876\nTl Pb Br\n12 4 20\ndirect\n0.772223 0.706176 0.448779 Tl\n0.272223 0.793824 0.551221 Tl\n0.227777 0.206176 0.051221 Tl\n0.727777 0.293824 0.948779 Tl\n0.912972 0.167388 0.522087 Tl\n0.412972 0.332612 0.477913 Tl\n0.087028 0.667388 0.977913 Tl\n0.587028 0.832612 0.022087 Tl\n0.935894 0.087160 0.215127 Tl\n0.435894 0.412840 0.784873 Tl\n0.064106 0.587160 0.284873 Tl\n0.564106 0.912840 0.715127 Tl\n0.576690 0.452638 0.205406 Pb\n0.076690 0.047362 0.794594 Pb\n0.423310 0.952638 0.294594 Pb\n0.923310 0.547362 0.705406 Pb\n0.736410 0.653803 0.849520 Br\n0.236410 0.846197 0.150480 Br\n0.263590 0.153803 0.650480 Br\n0.763590 0.346197 0.349520 Br\n0.279150 0.288898 0.274070 Br\n0.779150 0.211102 0.725930 Br\n0.720850 0.788898 0.225930 Br\n0.220850 0.711102 0.774070 Br\n0.915371 0.852636 0.635607 Br\n0.415371 0.647364 0.364393 Br\n0.084629 0.352636 0.864393 Br\n0.584629 0.147364 0.135607 Br\n0.604790 0.555199 0.611075 Br\n0.104790 0.944801 0.388925 Br\n0.395210 0.055199 0.888925 Br\n0.895210 0.444801 0.111075 Br\n0.074727 0.496747 0.524780 Br\n0.574727 0.003253 0.475220 Br\n0.925273 0.996747 0.975220 Br\n0.425273 0.503253 0.024780 Br\n",
"nsites": 36,
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"elements": [
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"Pb",
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],
"chemical_system": "Br-Pb-Tl",
"density": 6.412436607768012,
"density_atomic": 0.02849069092688561,
"volume": 1263.5706200451648,
"volume_molar": 21.13722259475683,
"formula_full": "Tl12 Pb4 Br20",
"formula_reduced": "Tl3PbBr5",
"formula_anonymous": "AB3C5",
"energy": -118.93102317,
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"updated_at": "2021-11-28T01:36:42.748000Z",
"spacegroup": 19
},
{
"id": "mp-1223311",
"created_at": "2022-09-04T14:41:00.591882Z",
"structure_string": "K1 Rb1 Cl2\n1.0\n7.695721 -2.312493 0.000000\n7.695721 2.312493 0.000000\n7.000838 0.000000 3.944618\nK Rb Cl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Rb\n0.253953 0.253953 0.253953 Cl\n0.746047 0.746047 0.746047 Cl\n",
"nsites": 4,
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"elements": [
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"Rb",
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],
"chemical_system": "Cl-K-Rb",
"density": 2.311900756718781,
"density_atomic": 0.028490187162101117,
"volume": 140.39921806203412,
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"formula_full": "K1 Rb1 Cl2",
"formula_reduced": "KRbCl2",
"formula_anonymous": "ABC2",
"energy": -14.78228159,
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"updated_at": "2021-11-28T01:35:08.139000Z",
"spacegroup": 166
},
{
"id": "mp-649033",
"created_at": "2022-09-04T14:39:43.600382Z",
"structure_string": "Sr10 In4 Sb12\n1.0\n4.735054 0.000000 0.000000\n0.000000 12.856693 0.000000\n0.000000 0.000000 14.991026\nSr In Sb\n10 4 12\ndirect\n0.500000 0.088420 0.750135 Sr\n0.500000 0.174131 0.017367 Sr\n0.500000 0.411580 0.250135 Sr\n0.500000 0.825869 0.982633 Sr\n0.500000 0.325869 0.517367 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.588420 0.749865 Sr\n0.500000 0.911580 0.249865 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.674131 0.482633 Sr\n0.000000 0.329671 0.713522 In\n0.000000 0.170329 0.213522 In\n0.000000 0.670329 0.286478 In\n0.000000 0.829671 0.786478 In\n0.000000 0.653155 0.905290 Sb\n0.500000 0.662864 0.175375 Sb\n0.000000 0.023738 0.905250 Sb\n0.000000 0.476262 0.405250 Sb\n0.500000 0.337136 0.824625 Sb\n0.500000 0.162864 0.324625 Sb\n0.000000 0.346845 0.094710 Sb\n0.000000 0.153155 0.594710 Sb\n0.000000 0.976262 0.094750 Sb\n0.500000 0.837136 0.675375 Sb\n0.000000 0.523738 0.594750 Sb\n0.000000 0.846845 0.405290 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"In",
"Sb"
],
"chemical_system": "In-Sb-Sr",
"density": 5.088533536986965,
"density_atomic": 0.028489693742954167,
"volume": 912.6107228313082,
"volume_molar": 21.137962430674936,
"formula_full": "Sr10 In4 Sb12",
"formula_reduced": "Sr5(InSb3)2",
"formula_anonymous": "A2B5C6",
"energy": -100.60248537,
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"updated_at": "2021-11-28T01:34:39.373000Z",
"spacegroup": 55
},
{
"id": "mp-1187125",
"created_at": "2022-09-04T14:40:02.443149Z",
"structure_string": "Sr2 Tl1 In1\n1.0\n0.000000 4.125298 4.125298\n4.125298 0.000000 4.125298\n4.125298 4.125298 0.000000\nSr Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "In-Sr-Tl",
"density": 5.847468119402295,
"density_atomic": 0.028488134884219758,
"volume": 140.40933238545193,
"volume_molar": 21.139119091070455,
"formula_full": "Sr2 Tl1 In1",
"formula_reduced": "Sr2TlIn",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:44.566000Z",
"spacegroup": 225
},
{
"id": "mp-998611",
"created_at": "2022-09-04T14:42:21.728236Z",
"structure_string": "Rb2 Sn2 Cl6\n1.0\n6.752697 -3.995853 0.000000\n6.752697 3.995853 0.000000\n4.388184 0.000000 6.504583\nRb Sn Cl\n2 2 6\ndirect\n0.272221 0.272221 0.272221 Rb\n0.772221 0.772221 0.772221 Rb\n0.000523 0.000523 0.000523 Sn\n0.500523 0.500523 0.500523 Sn\n0.849120 0.219894 0.686743 Cl\n0.686743 0.849120 0.219894 Cl\n0.219894 0.686743 0.849120 Cl\n0.349120 0.186743 0.719894 Cl\n0.186743 0.719894 0.349120 Cl\n0.719894 0.349120 0.186743 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.938028100191553,
"density_atomic": 0.028488119253987476,
"volume": 351.0235235553608,
"volume_molar": 21.139130689215584,
"formula_full": "Rb2 Sn2 Cl6",
"formula_reduced": "RbSnCl3",
"formula_anonymous": "ABC3",
"energy": -38.8993258,
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{
"id": "mp-673703",
"created_at": "2022-09-04T14:48:21.996454Z",
"structure_string": "Rb3 Bi7 Pb3 I10 O10\n1.0\n6.665139 0.000000 0.000000\n1.863329 8.412315 0.000000\n2.675690 2.920829 20.660595\nRb Bi Pb I O\n3 7 3 10 10\ndirect\n0.253276 0.548308 0.409582 Rb\n0.005536 0.387539 0.730469 Rb\n0.398549 0.746247 0.689207 Rb\n0.798013 0.902810 0.993445 Bi\n0.340460 0.149226 0.002668 Bi\n0.509143 0.015926 0.164322 Bi\n0.397909 0.429935 0.141343 Bi\n0.655350 0.791328 0.368450 Bi\n0.228542 0.977693 0.490839 Bi\n0.749172 0.532845 0.908100 Bi\n0.141677 0.940954 0.277361 Pb\n0.505720 0.256057 0.580174 Pb\n0.723014 0.903612 0.815686 Pb\n0.814459 0.506891 0.084421 I\n0.279090 0.552609 0.960753 I\n0.026876 0.604614 0.257382 I\n0.011317 0.991271 0.114649 I\n0.781748 0.345922 0.455492 I\n0.355476 0.163922 0.359870 I\n0.108702 0.607810 0.573923 I\n0.863719 0.021514 0.657821 I\n0.526355 0.312720 0.817988 I\n0.144487 0.989292 0.842564 I\n0.401922 0.229653 0.089883 O\n0.510049 0.930446 0.055441 O\n0.439369 0.779553 0.308279 O\n0.503405 0.235562 0.207779 O\n0.396941 0.059752 0.549588 O\n0.452655 0.788919 0.455348 O\n0.811093 0.630634 0.812578 O\n0.454060 0.423763 0.733037 O\n0.639403 0.132702 0.947825 O\n0.691181 0.778636 0.925086 O\n",
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"formula_full": "Rb3 Bi7 Pb3 I10 O10",
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{
"id": "mp-1190842",
"created_at": "2022-09-04T14:43:05.297024Z",
"structure_string": "Rb12 Hg2 S8\n1.0\n5.247961 -9.089735 0.000000\n5.247961 9.089735 0.000000\n0.000000 0.000000 8.095029\nRb Hg S\n12 2 8\ndirect\n0.148439 0.296878 0.206793 Rb\n0.148439 0.851561 0.206793 Rb\n0.703122 0.851561 0.206793 Rb\n0.851561 0.703122 0.706793 Rb\n0.851561 0.148439 0.706793 Rb\n0.296878 0.148439 0.706793 Rb\n0.529093 0.058187 0.378294 Rb\n0.529093 0.470907 0.378294 Rb\n0.941813 0.470907 0.378294 Rb\n0.470907 0.941813 0.878294 Rb\n0.470907 0.529093 0.878294 Rb\n0.058187 0.529093 0.878294 Rb\n0.333333 0.666667 0.500139 Hg\n0.666667 0.333333 0.000139 Hg\n0.333333 0.666667 0.167944 S\n0.666667 0.333333 0.667944 S\n0.806341 0.612682 0.099879 S\n0.806341 0.193659 0.099879 S\n0.387318 0.193659 0.099879 S\n0.193659 0.387318 0.599879 S\n0.193659 0.806341 0.599879 S\n0.612682 0.806341 0.599879 S\n",
"nsites": 22,
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"formula_full": "Rb12 Hg2 S8",
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{
"id": "mp-1186741",
"created_at": "2022-09-04T14:47:58.445371Z",
"structure_string": "Pr6 Tm2\n1.0\n3.676779 -6.368368 0.000000\n3.676779 6.368368 0.000000\n0.000000 0.000000 5.996971\nPr Tm\n6 2\ndirect\n0.168412 0.336824 0.250000 Pr\n0.663176 0.831588 0.250000 Pr\n0.168412 0.831588 0.250000 Pr\n0.831588 0.663176 0.750000 Pr\n0.336824 0.168412 0.750000 Pr\n0.831588 0.168412 0.750000 Pr\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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{
"id": "mp-1095499",
"created_at": "2022-09-04T14:39:11.181343Z",
"structure_string": "Cs2 Au2 Cl8\n1.0\n3.196756 6.669995 0.000000\n-3.196756 6.669995 0.000000\n0.000000 2.615634 9.878393\nCs Au Cl\n2 2 8\ndirect\n0.297564 0.702436 0.250000 Cs\n0.702436 0.297564 0.750000 Cs\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.132141 0.724669 0.930808 Cl\n0.275331 0.867859 0.569192 Cl\n0.867859 0.275331 0.069192 Cl\n0.724669 0.132141 0.430808 Cl\n0.306404 0.240001 0.132980 Cl\n0.759999 0.693596 0.367020 Cl\n0.693596 0.759999 0.867020 Cl\n0.240001 0.306404 0.632980 Cl\n",
"nsites": 12,
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"formula_full": "Cs2 Au2 Cl8",
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{
"id": "mp-541696",
"created_at": "2022-09-04T14:42:16.592923Z",
"structure_string": "Cs8 Tl4 Cl20\n1.0\n7.647954 0.000000 0.000000\n0.000000 9.613884 0.000000\n0.000000 0.000000 15.278372\nCs Tl Cl\n8 4 20\ndirect\n0.250000 0.469007 0.297660 Cs\n0.750000 0.530993 0.702340 Cs\n0.250000 0.969007 0.202340 Cs\n0.750000 0.030993 0.797660 Cs\n0.750000 0.323201 0.078195 Cs\n0.250000 0.676799 0.921805 Cs\n0.750000 0.823201 0.421805 Cs\n0.250000 0.176799 0.578195 Cs\n0.750000 0.311929 0.429724 Tl\n0.250000 0.688071 0.570276 Tl\n0.750000 0.811929 0.070276 Tl\n0.250000 0.188071 0.929724 Tl\n0.500000 0.500000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n0.005539 0.158243 0.375847 Cl\n0.505539 0.841757 0.624153 Cl\n0.494461 0.658243 0.124153 Cl\n0.994461 0.341757 0.875847 Cl\n0.994461 0.841757 0.624153 Cl\n0.494461 0.158243 0.375847 Cl\n0.505539 0.341757 0.875847 Cl\n0.005539 0.658243 0.124153 Cl\n0.750000 0.203660 0.584077 Cl\n0.250000 0.796340 0.415923 Cl\n0.750000 0.703660 0.915923 Cl\n0.250000 0.296340 0.084077 Cl\n0.750000 0.473263 0.298479 Cl\n0.250000 0.526737 0.701521 Cl\n0.750000 0.973263 0.201521 Cl\n0.250000 0.026737 0.798479 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Cl"
],
"chemical_system": "Cl-Cs-Tl",
"density": 3.8282498374577134,
"density_atomic": 0.02848582181953937,
"volume": 1123.365869614832,
"volume_molar": 21.140835599376018,
"formula_full": "Cs8 Tl4 Cl20",
"formula_reduced": "Cs2TlCl5",
"formula_anonymous": "AB2C5",
"energy": -110.26331382,
"energy_per_atom": -3.445728556875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.98331382,
"band_gap": 1.809,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.215000Z",
"spacegroup": 62
},
{
"id": "mp-685022",
"created_at": "2022-09-04T14:40:44.077754Z",
"structure_string": "Te4 Pb4\n1.0\n4.691107 0.000000 0.000000\n0.000000 7.094518 0.000000\n0.000000 0.000000 8.438708\nTe Pb\n4 4\ndirect\n0.750000 0.119567 0.193098 Te\n0.750000 0.380433 0.693098 Te\n0.250000 0.619567 0.306902 Te\n0.250000 0.880433 0.806902 Te\n0.750000 0.724855 0.042389 Pb\n0.750000 0.775145 0.542389 Pb\n0.250000 0.224855 0.457611 Pb\n0.250000 0.275145 0.957611 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Te",
"Pb"
],
"chemical_system": "Pb-Te",
"density": 7.918088376756453,
"density_atomic": 0.02848497178699271,
"volume": 280.849848117213,
"volume_molar": 21.141466472330976,
"formula_full": "Te4 Pb4",
"formula_reduced": "TePb",
"formula_anonymous": "AB",
"energy": -31.89539981,
"energy_per_atom": -3.98692497625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.20739981,
"band_gap": 0.6233000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.546000Z",
"spacegroup": 62
}
]
}