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{
"id": "mp-1110880",
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"structure_string": "K3 Sb1 Cl6\n1.0\n0.000000 5.631274 5.631274\n5.631274 0.000000 5.631274\n5.631274 5.631274 0.000000\nK Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.764414 0.235586 0.235586 Cl\n0.235586 0.235586 0.764414 Cl\n0.235586 0.764414 0.764414 Cl\n0.235586 0.764414 0.235586 Cl\n0.764414 0.235586 0.764414 Cl\n0.764414 0.764414 0.235586 Cl\n",
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{
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{
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"created_at": "2022-09-04T14:40:31.756256Z",
"structure_string": "Cs4 Fe4 Cl16\n1.0\n7.382176 0.000000 0.000000\n0.000000 9.786936 0.000000\n0.000000 0.000000 11.865564\nCs Fe Cl\n4 4 16\ndirect\n0.250000 0.334430 0.680777 Cs\n0.750000 0.665570 0.319223 Cs\n0.750000 0.834430 0.819223 Cs\n0.250000 0.165570 0.180777 Cs\n0.250000 0.805145 0.569272 Fe\n0.750000 0.194855 0.430728 Fe\n0.750000 0.305145 0.930728 Fe\n0.250000 0.694855 0.069272 Fe\n0.507122 0.327405 0.416438 Cl\n0.007122 0.672595 0.583562 Cl\n0.492878 0.827405 0.083562 Cl\n0.992878 0.172595 0.916438 Cl\n0.492878 0.672595 0.583562 Cl\n0.992878 0.327405 0.416438 Cl\n0.507122 0.172595 0.916438 Cl\n0.007122 0.827405 0.083562 Cl\n0.250000 0.593240 0.904198 Cl\n0.750000 0.406760 0.095802 Cl\n0.750000 0.093240 0.595802 Cl\n0.250000 0.906760 0.404198 Cl\n0.250000 0.550116 0.211779 Cl\n0.750000 0.449884 0.788221 Cl\n0.750000 0.050116 0.288221 Cl\n0.250000 0.949884 0.711779 Cl\n",
"nsites": 24,
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"elements": [
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"volume": 857.2737576563184,
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"formula_full": "Cs4 Fe4 Cl16",
"formula_reduced": "CsFeCl4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:01.162000Z",
"spacegroup": 62
},
{
"id": "mp-1110710",
"created_at": "2022-09-04T14:40:11.151734Z",
"structure_string": "Rb2 Li1 Nd1 Br6\n1.0\n0.000000 5.631595 5.631595\n5.631595 0.000000 5.631595\n5.631595 5.631595 0.000000\nRb Li Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.744284 0.255716 0.255716 Br\n0.255716 0.255716 0.744284 Br\n0.255716 0.744284 0.744284 Br\n0.255716 0.744284 0.255716 Br\n0.744284 0.255716 0.744284 Br\n0.744284 0.744284 0.255716 Br\n",
"nsites": 10,
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"density_atomic": 0.027994696293391175,
"volume": 357.21051927827995,
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"formula_full": "Rb2 Li1 Nd1 Br6",
"formula_reduced": "Rb2LiNdBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.50974205,
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"updated_at": "2021-11-28T01:34:48.741000Z",
"spacegroup": 225
},
{
"id": "mp-1186794",
"created_at": "2022-09-04T14:42:26.268296Z",
"structure_string": "Pr6 Gd2\n1.0\n3.687988 -6.387783 0.000000\n3.687988 6.387783 0.000000\n0.000000 0.000000 6.065633\nPr Gd\n6 2\ndirect\n0.166248 0.332496 0.250000 Pr\n0.667504 0.833752 0.250000 Pr\n0.166248 0.833752 0.250000 Pr\n0.833752 0.667504 0.750000 Pr\n0.332496 0.166248 0.750000 Pr\n0.833752 0.166248 0.750000 Pr\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n",
"nsites": 8,
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"elements": [
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"Gd"
],
"chemical_system": "Gd-Pr",
"density": 6.739707558811084,
"density_atomic": 0.027992662495326715,
"volume": 285.78917783671255,
"volume_molar": 21.51328320771694,
"formula_full": "Pr6 Gd2",
"formula_reduced": "Pr3Gd",
"formula_anonymous": "AB3",
"energy": -56.63700965,
"energy_per_atom": -7.07962620625,
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"updated_at": "2021-11-28T01:35:43.800000Z",
"spacegroup": 194
},
{
"id": "mp-1025937",
"created_at": "2022-09-04T14:45:58.019868Z",
"structure_string": "Te4 Mo3 S2\n1.0\n1.710813 -2.963216 0.000000\n1.710813 2.963216 0.000000\n0.000000 0.000000 31.711151\nTe Mo S\n4 3 2\ndirect\n0.000000 0.000000 0.405656 Te\n0.333333 0.666667 0.519613 Te\n0.333333 0.666667 0.637205 Te\n0.000000 0.000000 0.288064 Te\n0.000000 0.000000 0.115650 Mo\n0.000000 0.000000 0.578442 Mo\n0.333333 0.666667 0.346842 Mo\n0.333333 0.666667 0.068520 S\n0.333333 0.666667 0.162849 S\n",
"nsites": 9,
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"elements": [
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"S"
],
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"density": 4.453739507284146,
"density_atomic": 0.027992046857373755,
"volume": 321.51989619970186,
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"formula_full": "Te4 Mo3 S2",
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"formula_anonymous": "A2B3C4",
"energy": -59.68909618,
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"updated_at": "2021-11-28T01:37:14.029000Z",
"spacegroup": 156
},
{
"id": "mp-580062",
"created_at": "2022-09-04T14:40:36.039678Z",
"structure_string": "Bi8 Te9\n1.0\n4.473367 -0.000165 34.704810\n2.227327 3.879435 34.704810\n-0.000286 -0.000165 34.991926\nBi Te\n8 9\ndirect\n0.825388 0.825388 0.825388 Bi\n0.117620 0.117620 0.117620 Bi\n0.647499 0.647499 0.647499 Bi\n0.587875 0.587875 0.587875 Bi\n0.412125 0.412125 0.412125 Bi\n0.352501 0.352501 0.352501 Bi\n0.174612 0.174612 0.174612 Bi\n0.882380 0.882380 0.882380 Bi\n0.702110 0.702110 0.702110 Te\n0.532554 0.532554 0.532554 Te\n0.937442 0.937442 0.937442 Te\n0.297890 0.297890 0.297890 Te\n0.467446 0.467446 0.467446 Te\n0.765073 0.765073 0.765073 Te\n0.000000 0.000000 0.000000 Te\n0.234927 0.234927 0.234927 Te\n0.062558 0.062558 0.062558 Te\n",
"nsites": 17,
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"elements": [
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"density": 7.711144993587404,
"density_atomic": 0.027991884175074276,
"volume": 607.3188890634901,
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"formula_full": "Bi8 Te9",
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"spacegroup": 166
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{
"id": "mp-1113994",
"created_at": "2022-09-04T14:41:53.981060Z",
"structure_string": "Rb2 Tl2 Cl6\n1.0\n0.000000 5.632087 5.632087\n5.632087 0.000000 5.632087\n5.632087 5.632087 0.000000\nRb Tl Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.765958 0.234042 0.234042 Cl\n0.234042 0.234042 0.765958 Cl\n0.234042 0.765958 0.765958 Cl\n0.234042 0.765958 0.234042 Cl\n0.765958 0.234042 0.765958 Cl\n0.765958 0.765958 0.234042 Cl\n",
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{
"id": "mp-685088",
"created_at": "2022-09-04T14:41:19.151531Z",
"structure_string": "Sc24 I50\n1.0\n13.045935 0.000000 0.000000\n0.315440 13.051004 0.000000\n0.456781 3.423615 15.530224\nSc I\n24 50\ndirect\n0.237498 0.198243 0.960832 Sc\n0.485677 0.406162 0.920826 Sc\n0.198669 0.000426 0.801780 Sc\n0.717439 0.595648 0.880730 Sc\n0.443000 0.199936 0.758487 Sc\n0.959940 0.801798 0.842515 Sc\n0.680914 0.400995 0.720497 Sc\n0.407309 0.000369 0.592911 Sc\n0.638235 0.197721 0.559419 Sc\n0.918572 0.593812 0.675768 Sc\n0.592691 0.999631 0.407089 Sc\n0.881589 0.401732 0.520341 Sc\n0.161047 0.799569 0.637027 Sc\n0.838953 0.200431 0.362973 Sc\n0.118411 0.598268 0.479659 Sc\n0.361765 0.802279 0.440581 Sc\n0.801331 0.999574 0.198220 Sc\n0.081428 0.406188 0.324232 Sc\n0.319086 0.599005 0.279503 Sc\n0.040060 0.198202 0.157485 Sc\n0.557000 0.800064 0.241513 Sc\n0.282561 0.404352 0.119270 Sc\n0.514323 0.593838 0.079174 Sc\n0.762502 0.801757 0.039168 Sc\n0.371877 0.037112 0.907446 I\n0.890050 0.635414 0.987753 I\n0.611745 0.237128 0.868162 I\n0.130513 0.836916 0.943939 I\n0.851834 0.435112 0.827995 I\n0.571958 0.035113 0.708097 I\n0.810162 0.236964 0.667297 I\n0.088128 0.637516 0.784960 I\n0.346738 0.565458 0.969017 I\n0.073832 0.163025 0.852035 I\n0.053212 0.433958 0.628160 I\n0.589070 0.760310 0.933910 I\n0.312940 0.362270 0.813808 I\n0.330733 0.839363 0.744520 I\n0.770733 0.035133 0.509086 I\n0.828644 0.959153 0.892530 I\n0.011591 0.237033 0.468641 I\n0.272332 0.161089 0.651848 I\n0.290737 0.635947 0.587088 I\n0.548428 0.565310 0.769897 I\n0.791050 0.759045 0.732984 I\n0.253418 0.436311 0.429501 I\n0.509859 0.364017 0.611703 I\n0.532689 0.830936 0.550417 I\n0.970434 0.037423 0.308209 I\n0.490141 0.635983 0.388297 I\n0.746582 0.563689 0.570499 I\n0.029566 0.962577 0.691791 I\n0.208950 0.240955 0.267016 I\n0.467311 0.169064 0.449583 I\n0.709263 0.364053 0.412912 I\n0.171356 0.040847 0.107470 I\n0.451572 0.434690 0.230103 I\n0.727668 0.838911 0.348152 I\n0.988409 0.762967 0.531359 I\n0.669267 0.160637 0.255480 I\n0.229267 0.964867 0.490914 I\n0.410930 0.239690 0.066090 I\n0.687060 0.637730 0.186192 I\n0.946788 0.566042 0.371840 I\n0.653262 0.434542 0.030983 I\n0.926168 0.836975 0.147965 I\n0.189838 0.763036 0.332703 I\n0.911872 0.362484 0.215040 I\n0.428042 0.964887 0.291903 I\n0.869487 0.163084 0.056061 I\n0.148166 0.564888 0.172005 I\n0.388255 0.762872 0.131838 I\n0.109950 0.364586 0.012247 I\n0.628123 0.962888 0.092554 I\n",
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{
"id": "mp-1111185",
"created_at": "2022-09-04T14:39:58.759460Z",
"structure_string": "K3 Al1 Br6\n1.0\n0.000000 5.632286 5.632286\n5.632286 0.000000 5.632286\n5.632286 5.632286 0.000000\nK Al Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.776278 0.223722 0.223722 Br\n0.223722 0.223722 0.776278 Br\n0.223722 0.776278 0.776278 Br\n0.223722 0.776278 0.223722 Br\n0.776278 0.223722 0.776278 Br\n0.776278 0.776278 0.223722 Br\n",
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{
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"structure_string": "La8 Ru2\n1.0\n-5.632317 -5.632317 0.000000\n-5.632317 0.000000 -5.632317\n0.000000 -5.632317 -5.632317\nLa Ru\n8 2\ndirect\n0.615232 0.615232 0.615232 La\n0.154303 0.615232 0.615232 La\n0.615232 0.154303 0.615232 La\n0.595697 0.134768 0.134768 La\n0.134768 0.134768 0.134768 La\n0.615232 0.615232 0.154303 La\n0.134768 0.595697 0.134768 La\n0.134768 0.134768 0.595697 La\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"volume_molar": 21.51999508716311,
"formula_full": "La8 Ru2",
"formula_reduced": "La4Ru",
"formula_anonymous": "AB4",
"energy": -56.81756006,
"energy_per_atom": -5.681756006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.81756006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.620000Z",
"spacegroup": 227
},
{
"id": "mp-23535",
"created_at": "2022-09-04T14:40:03.004646Z",
"structure_string": "K4 Zn2 Br8\n1.0\n7.663147 0.000000 0.000000\n0.000000 7.418745 0.000000\n0.000000 2.949933 8.800004\nK Zn Br\n4 2 8\ndirect\n0.757062 0.227889 0.572124 K\n0.257062 0.772111 0.427876 K\n0.756360 0.288494 0.047447 K\n0.256360 0.711506 0.952553 K\n0.742683 0.719771 0.204215 Zn\n0.242683 0.280229 0.795785 Zn\n0.729528 0.896795 0.934116 Br\n0.229528 0.103205 0.065884 Br\n0.732785 0.922381 0.364784 Br\n0.232785 0.077619 0.635216 Br\n0.997893 0.511956 0.260048 Br\n0.497893 0.488044 0.739952 Br\n0.498880 0.494750 0.266490 Br\n0.998880 0.505250 0.733510 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.0750163247147273,
"density_atomic": 0.027983856554164594,
"volume": 500.288442120266,
"volume_molar": 21.520052993209678,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -44.26702959,
"energy_per_atom": -3.161930685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.99502959,
"band_gap": 3.8018,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.078000Z",
"spacegroup": 4
}
]
}