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{
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{
"id": "mp-1025431",
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{
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"formula_full": "Sr4 N8 O24",
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{
"id": "mp-628185",
"created_at": "2022-09-04T14:44:12.834553Z",
"structure_string": "K6 Na2 Sn6 Se16\n1.0\n8.328245 0.000000 0.000000\n0.000000 8.328245 0.000000\n0.000000 0.000000 13.934110\nK Na Sn Se\n6 2 6 16\ndirect\n0.000000 0.000000 0.722853 K\n0.500000 0.500000 0.722853 K\n0.500000 0.500000 0.277147 K\n0.000000 0.000000 0.277147 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.754145 Sn\n0.500000 0.000000 0.245855 Sn\n0.000000 0.500000 0.754145 Sn\n0.000000 0.500000 0.245855 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.335699 0.835699 0.623204 Se\n0.180881 0.680881 0.852713 Se\n0.835699 0.335699 0.376796 Se\n0.335699 0.164301 0.376796 Se\n0.680881 0.819119 0.852713 Se\n0.680881 0.180881 0.147287 Se\n0.819119 0.680881 0.147287 Se\n0.319119 0.819119 0.147287 Se\n0.835699 0.664301 0.623204 Se\n0.819119 0.319119 0.852713 Se\n0.664301 0.835699 0.376796 Se\n0.664301 0.164301 0.623204 Se\n0.164301 0.664301 0.376796 Se\n0.180881 0.319119 0.147287 Se\n0.164301 0.335699 0.623204 Se\n0.319119 0.180881 0.852713 Se\n",
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{
"id": "mp-1195330",
"created_at": "2022-09-04T14:44:12.903020Z",
"structure_string": "K2 B22 H26 C4 N2 O2\n1.0\n5.772287 5.047960 0.000000\n5.772287 -5.047960 0.000000\n2.082356 0.000000 -11.956206\nK B H C N O\n2 22 26 4 2 2\ndirect\n0.244162 0.244162 0.168512 K\n0.755838 0.755838 0.831488 K\n0.350268 0.350268 0.874395 B\n0.649732 0.649732 0.125605 B\n0.130993 0.130993 0.794768 B\n0.869007 0.869007 0.205232 B\n0.251948 0.428746 0.651461 B\n0.428746 0.251948 0.651461 B\n0.748052 0.571254 0.348539 B\n0.571254 0.748052 0.348539 B\n0.426955 0.426955 0.733519 B\n0.573045 0.573045 0.266481 B\n0.127890 0.304691 0.878091 B\n0.304691 0.127890 0.878091 B\n0.872110 0.695309 0.121909 B\n0.695309 0.872110 0.121909 B\n0.068278 0.354097 0.740710 B\n0.354097 0.068278 0.740710 B\n0.931722 0.645903 0.259290 B\n0.645903 0.931722 0.259290 B\n0.203733 0.489475 0.789245 B\n0.489475 0.203733 0.789245 B\n0.796267 0.510525 0.210755 B\n0.510525 0.796267 0.210755 B\n0.054485 0.054485 0.595649 H\n0.945515 0.945515 0.404351 H\n0.290902 0.290902 0.453318 H\n0.709098 0.709098 0.546682 H\n0.402061 0.402061 0.952138 H\n0.597939 0.597939 0.047862 H\n0.026824 0.026824 0.800755 H\n0.973176 0.973176 0.199245 H\n0.226909 0.519897 0.566415 H\n0.519897 0.226909 0.566415 H\n0.773091 0.480103 0.433585 H\n0.480103 0.773091 0.433585 H\n0.532063 0.532063 0.708990 H\n0.467937 0.467937 0.291010 H\n0.018298 0.321023 0.957029 H\n0.321023 0.018298 0.957029 H\n0.981702 0.678977 0.042971 H\n0.678977 0.981702 0.042971 H\n0.923691 0.393862 0.712211 H\n0.393862 0.923691 0.712211 H\n0.076309 0.606138 0.287789 H\n0.606138 0.076309 0.287789 H\n0.149373 0.639458 0.803760 H\n0.639458 0.149373 0.803760 H\n0.850627 0.360542 0.196240 H\n0.360542 0.850627 0.196240 H\n0.211608 0.211608 0.663774 C\n0.788392 0.788392 0.336226 C\n0.193817 0.193817 0.465803 C\n0.806183 0.806183 0.534197 C\n0.144576 0.144576 0.574441 N\n0.855424 0.855424 0.425559 N\n0.138345 0.138345 0.386284 O\n0.861655 0.861655 0.613716 O\n",
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"formula_full": "K2 B22 H26 C4 N2 O2",
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{
"id": "mp-4468",
"created_at": "2022-09-04T14:44:13.438388Z",
"structure_string": "Cu4 Sb4 S8\n1.0\n3.824909 0.000000 0.000000\n0.000000 6.119570 0.000000\n0.000000 0.000000 14.449885\nCu Sb S\n4 4 8\ndirect\n0.250000 0.748852 0.328084 Cu\n0.250000 0.248852 0.171916 Cu\n0.750000 0.251148 0.671916 Cu\n0.750000 0.751148 0.828084 Cu\n0.250000 0.229278 0.938004 Sb\n0.750000 0.770722 0.061996 Sb\n0.250000 0.729278 0.561996 Sb\n0.750000 0.270722 0.438004 Sb\n0.250000 0.626772 0.903171 S\n0.750000 0.373228 0.096829 S\n0.250000 0.126772 0.596829 S\n0.750000 0.873228 0.403171 S\n0.750000 0.126061 0.822660 S\n0.250000 0.373939 0.322660 S\n0.750000 0.626061 0.677340 S\n0.250000 0.873939 0.177340 S\n",
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{
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"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000246 -4.199463 0.000161\n-4.199463 0.000246 0.000161\n2.099969 2.099969 -9.433642\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.586523 0.586522 0.173043 Sr\n0.413479 0.413478 0.826956 Sr\n0.999995 0.000001 0.000004 Mn\n0.749993 0.250008 0.499999 Zn\n0.250008 0.749992 0.499999 Zn\n0.168627 0.168626 0.337435 As\n0.831374 0.831373 0.662564 As\n0.500002 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Y10 Co4 Te4\n1.0\n1.969160 -7.550703 0.000000\n1.969160 7.550703 0.000000\n0.000000 0.000000 15.021069\nY Co Te\n10 4 4\ndirect\n0.960777 0.039223 0.124339 Y\n0.039223 0.960777 0.875661 Y\n0.039223 0.960777 0.624339 Y\n0.960777 0.039223 0.375661 Y\n0.742315 0.257685 0.628913 Y\n0.257685 0.742315 0.371087 Y\n0.257685 0.742315 0.128913 Y\n0.742315 0.257685 0.871087 Y\n0.604847 0.395153 0.250000 Y\n0.395153 0.604847 0.750000 Y\n0.409369 0.590631 0.250000 Co\n0.590631 0.409369 0.750000 Co\n0.820932 0.179068 0.250000 Co\n0.179068 0.820932 0.750000 Co\n0.616830 0.383170 0.038654 Te\n0.383170 0.616830 0.961346 Te\n0.383170 0.616830 0.538654 Te\n0.616830 0.383170 0.461346 Te\n",
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{
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"structure_string": "Li10 N2 Cl4\n1.0\n3.659273 0.000000 0.000000\n0.000000 6.759009 0.000000\n0.000000 0.788558 9.215390\nLi N Cl\n10 2 4\ndirect\n0.500000 0.469133 0.729987 Li\n0.000000 0.039149 0.746786 Li\n0.000000 0.960851 0.253214 Li\n0.000000 0.372079 0.435934 Li\n0.000000 0.675214 0.107370 Li\n0.000000 0.324786 0.892630 Li\n0.500000 0.530867 0.270013 Li\n0.500000 0.786155 0.401782 Li\n0.000000 0.627921 0.564066 Li\n0.500000 0.213845 0.598218 Li\n0.000000 0.335716 0.666542 N\n0.000000 0.664284 0.333458 N\n0.500000 0.834160 0.660974 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.165840 0.339026 Cl\n",
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{
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"structure_string": "Na1 Cd3 Rh8 O16\n1.0\n0.000000 -3.118071 0.000000\n-9.226755 0.000000 0.020059\n0.024226 0.000000 -11.004461\nNa Cd Rh O\n1 3 8 16\ndirect\n0.750000 0.734660 0.158507 Na\n0.750000 0.235690 0.338370 Cd\n0.250000 0.264436 0.839030 Cd\n0.250000 0.763500 0.662022 Cd\n0.750000 0.091139 0.596828 Rh\n0.750000 0.592690 0.903302 Rh\n0.250000 0.905869 0.398279 Rh\n0.250000 0.411381 0.099650 Rh\n0.750000 0.049575 0.117498 Rh\n0.750000 0.556376 0.382163 Rh\n0.250000 0.946141 0.884744 Rh\n0.250000 0.446248 0.615866 Rh\n0.750000 0.085783 0.932257 O\n0.750000 0.585885 0.568768 O\n0.250000 0.915018 0.069096 O\n0.250000 0.413338 0.429213 O\n0.750000 0.963992 0.290913 O\n0.750000 0.448210 0.214996 O\n0.250000 0.049570 0.711908 O\n0.250000 0.549408 0.787160 O\n0.750000 0.304013 0.663553 O\n0.750000 0.804230 0.837435 O\n0.250000 0.692850 0.339406 O\n0.250000 0.194824 0.165414 O\n0.750000 0.385423 0.969838 O\n0.750000 0.881852 0.528747 O\n0.250000 0.615175 0.025736 O\n0.250000 0.112719 0.469301 O\n",
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{
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"elements": [
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],
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"density": 18.03946760069141,
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"volume": 54.28101606485558,
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"formula_full": "Os3 F1",
"formula_reduced": "Os3F",
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"energy_per_atom": -8.544265927500001,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.71506371,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.647000Z",
"spacegroup": 225
},
{
"id": "mp-30084",
"created_at": "2022-09-04T14:44:12.834128Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.047059 -0.045969 2.951607\n-5.017983 0.005168 2.901292\n-1.638499 -4.773854 2.951331\nAl Fe O\n4 2 8\ndirect\n0.500013 0.000012 0.500004 Al\n0.000015 0.500029 0.499987 Al\n0.000004 0.500017 0.000020 Al\n0.000001 0.999990 0.500018 Al\n0.374964 0.249709 0.875052 Fe\n0.624955 0.750192 0.124852 Fe\n0.203071 0.469438 0.262224 O\n0.231686 0.969494 0.733611 O\n0.237837 0.969497 0.296904 O\n0.233608 0.530522 0.731689 O\n0.762208 0.030568 0.703083 O\n0.766365 0.469491 0.268340 O\n0.796928 0.530517 0.737827 O\n0.768345 0.030523 0.266388 O\n",
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"elements": [
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"Fe",
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],
"chemical_system": "Al-Fe-O",
"density": 4.115686768641791,
"density_atomic": 0.09982223720697295,
"volume": 140.2493110925994,
"volume_molar": 6.032864949233308,
"formula_full": "Al4 Fe2 O8",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
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"energy_uncorrected": -102.14790882,
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"updated_at": "2021-11-28T01:36:29.725000Z",
"spacegroup": 227
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{
"id": "mp-1207329",
"created_at": "2022-09-04T14:44:12.837658Z",
"structure_string": "Ho2 Cu1 As3\n1.0\n12.924958 0.000000 -0.000000\n0.000000 12.924958 0.000000\n0.000000 0.000000 44.336875\nHo Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.248965 Ho\n0.500000 0.500000 0.751035 Ho\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.696754 As\n0.500000 0.500000 0.303246 As\n0.500000 0.500000 -0.000000 As\n",
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"elements": [
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"Cu",
"As"
],
"chemical_system": "As-Cu-Ho",
"density": 0.1385908867200144,
"density_atomic": 0.0008100799624481839,
"volume": 7406.676227204898,
"volume_molar": 743.4007800662273,
"formula_full": "Ho2 Cu1 As3",
"formula_reduced": "Ho2CuAs3",
"formula_anonymous": "AB2C3",
"energy": -12.622890950000002,
"energy_per_atom": -2.1038151583333335,
"energy_above_hull": null,
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"energy_uncorrected": -12.622890950000002,
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"updated_at": "2021-11-28T01:36:37.766000Z",
"spacegroup": 123
}
]
}