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{
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{
"id": "mp-559134",
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"structure_string": "Eu6 As4 S16\n1.0\n9.565356 -4.625888 0.000000\n9.565356 4.625888 0.000000\n7.328237 0.000000 7.693623\nEu As S\n6 4 16\ndirect\n0.250000 0.570887 0.929113 Eu\n0.429113 0.070887 0.750000 Eu\n0.750000 0.429113 0.070887 Eu\n0.929113 0.250000 0.570887 Eu\n0.570887 0.929113 0.250000 Eu\n0.070887 0.750000 0.429113 Eu\n0.840413 0.840413 0.840413 As\n0.659587 0.659587 0.659587 As\n0.340413 0.340413 0.340413 As\n0.159587 0.159587 0.159587 As\n0.223440 0.943308 0.389512 S\n0.723440 0.889512 0.443308 S\n0.421204 0.421204 0.421203 S\n0.276560 0.110488 0.556692 S\n0.921203 0.921204 0.921204 S\n0.056692 0.610488 0.776560 S\n0.578797 0.578797 0.578796 S\n0.110488 0.556692 0.276560 S\n0.443308 0.723440 0.889512 S\n0.776560 0.056692 0.610488 S\n0.610488 0.776560 0.056692 S\n0.078797 0.078797 0.078797 S\n0.889512 0.443308 0.723440 S\n0.389512 0.223440 0.943308 S\n0.556692 0.276560 0.110488 S\n0.943308 0.389512 0.223440 S\n",
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{
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"created_at": "2022-09-04T14:39:05.519923Z",
"structure_string": "Au2 S4\n1.0\n5.396146 0.000000 0.000000\n0.000000 5.396146 0.000000\n0.000000 0.000000 5.396146\nAu S\n2 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n",
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"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 224
},
{
"id": "mp-617426",
"created_at": "2022-09-04T14:40:56.459938Z",
"structure_string": "In4 Fe4 Br12\n1.0\n3.721589 0.000000 0.000000\n0.000000 9.207578 0.000000\n0.000000 0.000000 15.284974\nIn Fe Br\n4 4 12\ndirect\n0.750000 0.552078 0.672727 In\n0.250000 0.447922 0.327273 In\n0.250000 0.947922 0.172727 In\n0.750000 0.052078 0.827273 In\n0.250000 0.648519 0.950823 Fe\n0.750000 0.851481 0.450823 Fe\n0.250000 0.148519 0.549177 Fe\n0.750000 0.351481 0.049177 Fe\n0.250000 0.015762 0.409472 Br\n0.750000 0.236208 0.196489 Br\n0.250000 0.692949 0.497436 Br\n0.750000 0.736208 0.303511 Br\n0.250000 0.515762 0.090528 Br\n0.250000 0.192949 0.002564 Br\n0.750000 0.807051 0.997436 Br\n0.750000 0.984238 0.590528 Br\n0.750000 0.484238 0.909472 Br\n0.250000 0.263792 0.696489 Br\n0.750000 0.307051 0.502564 Br\n0.250000 0.763792 0.803511 Br\n",
"nsites": 20,
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"elements": [
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"formula_full": "In4 Fe4 Br12",
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},
{
"id": "mp-1192985",
"created_at": "2022-09-04T14:44:05.200409Z",
"structure_string": "Fe2 W4 Cl20\n1.0\n8.461677 3.150379 0.000000\n-8.461677 3.150379 0.000000\n0.000000 2.018647 12.771289\nFe W Cl\n2 4 20\ndirect\n0.057256 0.942744 0.750000 Fe\n0.942744 0.057256 0.250000 Fe\n0.429008 0.570992 0.750000 W\n0.570992 0.429008 0.250000 W\n0.272005 0.727995 0.750000 W\n0.727995 0.272005 0.250000 W\n0.776371 0.476786 0.380005 Cl\n0.523214 0.223629 0.119995 Cl\n0.223629 0.523214 0.619995 Cl\n0.476786 0.776371 0.880005 Cl\n0.894735 0.788019 0.146415 Cl\n0.211981 0.105265 0.353585 Cl\n0.105265 0.211981 0.853585 Cl\n0.788019 0.894735 0.646415 Cl\n0.076264 0.590697 0.149144 Cl\n0.409303 0.923736 0.350856 Cl\n0.923736 0.409303 0.850856 Cl\n0.590697 0.076264 0.649144 Cl\n0.609105 0.680470 0.352074 Cl\n0.319530 0.390895 0.147926 Cl\n0.390895 0.319530 0.647926 Cl\n0.680470 0.609105 0.852075 Cl\n0.944831 0.265195 0.358173 Cl\n0.734805 0.055169 0.141827 Cl\n0.055169 0.734805 0.641827 Cl\n0.265195 0.944831 0.858173 Cl\n",
"nsites": 26,
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"volume": 680.9010054913867,
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"formula_full": "Fe2 W4 Cl20",
"formula_reduced": "Fe(WCl5)2",
"formula_anonymous": "AB2C10",
"energy": -136.17229856,
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"updated_at": "2021-11-28T01:36:19.741000Z",
"spacegroup": 15
},
{
"id": "mp-35630",
"created_at": "2022-09-04T14:39:24.444510Z",
"structure_string": "Pr4 Cd2 Se8\n1.0\n-4.433186 4.433186 4.663946\n4.433186 -4.433186 4.663946\n4.433186 4.433186 -4.663946\nPr Cd Se\n4 2 8\ndirect\n0.740889 0.125000 0.115889 Pr\n0.375000 0.259111 0.384111 Pr\n0.009111 0.625000 0.884111 Pr\n0.875000 0.990889 0.615889 Pr\n0.500000 0.500000 0.000000 Cd\n0.250000 0.750000 0.500000 Cd\n0.259252 0.995674 0.875836 Se\n0.490748 0.866584 0.236422 Se\n0.616584 0.740748 0.736422 Se\n0.133416 0.369838 0.624164 Se\n0.630162 0.254326 0.763578 Se\n0.004326 0.880162 0.263578 Se\n0.119838 0.383416 0.124164 Se\n0.745674 0.509252 0.375836 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Pr-Se",
"density": 6.431800773832657,
"density_atomic": 0.038184105807553166,
"volume": 366.6446995134471,
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"formula_full": "Pr4 Cd2 Se8",
"formula_reduced": "Pr2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -72.72213952,
"energy_per_atom": -5.194438537142857,
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"updated_at": "2021-11-28T01:34:31.204000Z",
"spacegroup": 122
},
{
"id": "mp-504594",
"created_at": "2022-09-04T14:48:11.073520Z",
"structure_string": "Zr2 Br2\n1.0\n9.734752 -1.767386 0.000000\n9.734752 1.767386 0.000000\n9.413875 0.000000 3.044339\nZr Br\n2 2\ndirect\n0.207372 0.207372 0.207372 Zr\n0.792628 0.792628 0.792628 Zr\n0.393836 0.393836 0.393836 Br\n0.606164 0.606164 0.606164 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.425263775225613,
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"volume": 104.75609709034197,
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"formula_full": "Zr2 Br2",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:38:25.473000Z",
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},
{
"id": "mp-559337",
"created_at": "2022-09-04T14:39:14.939186Z",
"structure_string": "Nd14 S12 Cl18\n1.0\n6.742773 0.000000 0.000000\n0.000000 7.018496 0.000000\n0.000000 3.317230 24.349942\nNd S Cl\n14 12 18\ndirect\n0.711210 0.750000 0.000000 Nd\n0.304306 0.876325 0.857304 Nd\n0.717232 0.506707 0.579110 Nd\n0.288790 0.250000 0.000000 Nd\n0.695694 0.376325 0.857304 Nd\n0.695464 0.636795 0.283566 Nd\n0.282768 0.006707 0.579110 Nd\n0.304536 0.363205 0.716434 Nd\n0.695464 0.863205 0.716434 Nd\n0.304536 0.136795 0.283566 Nd\n0.717232 0.993293 0.420890 Nd\n0.695694 0.123675 0.142696 Nd\n0.282768 0.493293 0.420890 Nd\n0.304306 0.623675 0.142696 Nd\n0.448067 0.617562 0.783475 S\n0.464853 0.926153 0.071414 S\n0.551933 0.382438 0.216525 S\n0.464853 0.573847 0.928586 S\n0.535147 0.426153 0.071414 S\n0.447707 0.811660 0.359400 S\n0.552293 0.188340 0.640600 S\n0.535147 0.073847 0.928586 S\n0.552293 0.311660 0.359400 S\n0.551933 0.117562 0.783475 S\n0.447707 0.688340 0.640600 S\n0.448067 0.882438 0.216525 S\n0.932268 0.732218 0.811070 Cl\n0.067732 0.267782 0.188930 Cl\n0.894591 0.622512 0.442225 Cl\n0.083743 0.031443 0.680783 Cl\n0.083743 0.468557 0.319217 Cl\n0.956285 0.437260 0.940413 Cl\n0.551598 0.250000 0.500000 Cl\n0.105409 0.377488 0.557775 Cl\n0.043715 0.562740 0.059587 Cl\n0.894591 0.877488 0.557775 Cl\n0.916257 0.531443 0.680783 Cl\n0.448402 0.750000 0.500000 Cl\n0.105409 0.122512 0.442225 Cl\n0.916257 0.968557 0.319217 Cl\n0.956285 0.062740 0.059587 Cl\n0.932268 0.767782 0.188930 Cl\n0.043715 0.937260 0.940413 Cl\n0.067732 0.232218 0.811070 Cl\n",
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"volume": 1152.3397069718155,
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"formula_full": "Nd14 S12 Cl18",
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{
"id": "mp-1078519",
"created_at": "2022-09-04T14:41:59.669644Z",
"structure_string": "La2 Sb4 Pd2\n1.0\n4.566829 0.000000 0.000000\n0.000000 4.566829 0.000000\n0.000000 0.000000 10.045954\nLa Sb Pd\n2 4 2\ndirect\n0.000000 0.500000 0.747634 La\n0.500000 0.000000 0.252366 La\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.354013 Sb\n0.500000 0.000000 0.645987 Sb\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 8,
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"elements": [
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"density": 7.748720616927392,
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"volume": 209.5176844270638,
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"formula_full": "La2 Sb4 Pd2",
"formula_reduced": "LaSb2Pd",
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{
"id": "mp-1212221",
"created_at": "2022-09-04T14:45:27.793244Z",
"structure_string": "Ho10 Bi2 Pd4\n1.0\n-3.897488 3.897488 6.896471\n3.897488 -3.897488 6.896471\n3.897488 3.897488 -6.896471\nHo Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.795815 0.295815 0.812353 Ho\n0.204185 0.704185 0.187647 Ho\n0.483462 0.983462 0.187647 Ho\n0.295815 0.483462 0.500000 Ho\n0.016538 0.204185 0.500000 Ho\n0.516538 0.016538 0.812353 Ho\n0.704185 0.516538 0.500000 Ho\n0.983462 0.795815 0.500000 Ho\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.135830 0.635830 0.771659 Pd\n0.864170 0.364170 0.228341 Pd\n0.635830 0.864170 0.500000 Pd\n0.364170 0.135830 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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"formula_full": "Ho10 Bi2 Pd4",
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{
"id": "mp-567478",
"created_at": "2022-09-04T14:41:53.797243Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.983781 0.000000 0.000000\n0.000000 10.102985 0.000000\n0.000000 0.000000 13.014893\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.992654 0.262844 Mn\n0.750000 0.492654 0.237156 Mn\n0.250000 0.507346 0.762844 Mn\n0.250000 0.007346 0.737156 Mn\n0.250000 0.314679 0.462061 Sb\n0.750000 0.185321 0.962061 Sb\n0.250000 0.814679 0.037939 Sb\n0.750000 0.685321 0.537939 Sb\n0.250000 0.054024 0.119319 Se\n0.750000 0.751666 0.176524 Se\n0.750000 0.251666 0.323476 Se\n0.250000 0.748334 0.676524 Se\n0.750000 0.445976 0.619319 Se\n0.250000 0.248334 0.823476 Se\n0.250000 0.554024 0.380681 Se\n0.750000 0.945976 0.880681 Se\n0.250000 0.930946 0.387286 Br\n0.750000 0.569054 0.887286 Br\n0.250000 0.430946 0.112714 Br\n0.750000 0.069054 0.612714 Br\n",
"nsites": 20,
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"volume": 523.8244505724729,
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"formula_full": "Mn4 Sb4 Se8 Br4",
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{
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"structure_string": "Dy8 Al4\n1.0\n5.121542 0.000000 0.000000\n0.000000 6.531845 0.000000\n0.000000 0.000000 9.395223\nDy Al\n8 4\ndirect\n0.250000 0.808570 0.927814 Dy\n0.250000 0.308570 0.572186 Dy\n0.750000 0.191430 0.072186 Dy\n0.750000 0.691430 0.427814 Dy\n0.250000 0.972411 0.289794 Dy\n0.250000 0.472411 0.210206 Dy\n0.750000 0.027589 0.710206 Dy\n0.750000 0.527589 0.789794 Dy\n0.250000 0.290695 0.897578 Al\n0.250000 0.790695 0.602422 Al\n0.750000 0.709305 0.102422 Al\n0.750000 0.209305 0.397578 Al\n",
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"elements": [
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"Al"
],
"chemical_system": "Al-Dy",
"density": 7.438498374280417,
"density_atomic": 0.03818014244150611,
"volume": 314.2995083998076,
"volume_molar": 15.7729656698537,
"formula_full": "Dy8 Al4",
"formula_reduced": "Dy2Al",
"formula_anonymous": "AB2",
"energy": -55.28014378,
"energy_per_atom": -4.606678648333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.28014378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.548000Z",
"spacegroup": 62
},
{
"id": "mp-1182913",
"created_at": "2022-09-04T14:40:42.878353Z",
"structure_string": "Al2 C10 N2 Cl2\n1.0\n6.844219 0.000000 -3.003952\n0.000000 11.327982 0.000000\n-1.100747 0.000000 5.888321\nAl C N Cl\n2 10 2 2\ndirect\n0.370470 0.250000 0.313047 Al\n0.629530 0.750000 0.686953 Al\n0.243187 0.250000 0.725578 C\n0.756813 0.750000 0.274422 C\n0.248753 0.350676 0.582280 C\n0.751247 0.850676 0.417720 C\n0.751247 0.649324 0.417720 C\n0.248753 0.149324 0.582280 C\n0.278486 0.395326 0.415017 C\n0.721514 0.895326 0.584983 C\n0.721514 0.604674 0.584983 C\n0.278486 0.104674 0.415017 C\n0.250030 0.250000 0.941835 N\n0.749970 0.750000 0.058165 N\n0.712842 0.250000 0.525845 Cl\n0.287158 0.750000 0.474155 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Al",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-N",
"density": 1.08170004979179,
"density_atomic": 0.03817963991292668,
"volume": 419.0715270361362,
"volume_molar": 15.773173276998484,
"formula_full": "Al2 C10 N2 Cl2",
"formula_reduced": "AlC5NCl",
"formula_anonymous": "ABCD5",
"energy": -108.59590504,
"energy_per_atom": -6.787244065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.64590504,
"band_gap": 0.4952999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.391000Z",
"spacegroup": 11
}
]
}