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{
"id": "mp-997590",
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"structure_string": "La8 Mg1 Al7 O24\n1.0\n7.668729 0.000000 0.000000\n0.000000 7.668729 0.000000\n0.000000 0.000000 7.668729\nLa Mg Al O\n8 1 7 24\ndirect\n0.248901 0.248901 0.248901 La\n0.248901 0.248901 0.751099 La\n0.248901 0.751099 0.248901 La\n0.248901 0.751099 0.751099 La\n0.751099 0.248901 0.248901 La\n0.751099 0.248901 0.751099 La\n0.751099 0.751099 0.248901 La\n0.751099 0.751099 0.751099 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.260603 0.000000 O\n0.000000 0.251810 0.500000 O\n0.000000 0.739397 0.000000 O\n0.000000 0.748190 0.500000 O\n0.500000 0.251810 0.000000 O\n0.500000 0.250256 0.500000 O\n0.500000 0.748190 0.000000 O\n0.500000 0.749744 0.500000 O\n0.000000 0.000000 0.260603 O\n0.000000 0.000000 0.739397 O\n0.000000 0.500000 0.251810 O\n0.000000 0.500000 0.748190 O\n0.500000 0.000000 0.251810 O\n0.500000 0.000000 0.748190 O\n0.500000 0.500000 0.250256 O\n0.500000 0.500000 0.749744 O\n0.260603 0.000000 0.000000 O\n0.251810 0.000000 0.500000 O\n0.251810 0.500000 0.000000 O\n0.250256 0.500000 0.500000 O\n0.739397 0.000000 0.000000 O\n0.748190 0.000000 0.500000 O\n0.748190 0.500000 0.000000 O\n0.749744 0.500000 0.500000 O\n",
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{
"id": "mp-1195804",
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"structure_string": "H20 Ir2 C4 Cl6 O6\n1.0\n7.138899 0.020857 1.900730\n-0.437791 7.201017 2.188962\n0.079412 0.011131 8.923222\nH Ir C Cl O\n20 2 4 6 6\ndirect\n0.001867 0.375111 0.253905 H\n0.998133 0.624889 0.746095 H\n0.660480 0.253905 0.297441 H\n0.339520 0.746095 0.702559 H\n0.745992 0.380959 0.469688 H\n0.254008 0.619041 0.530312 H\n0.812838 0.175487 0.495402 H\n0.187162 0.824513 0.504598 H\n0.070376 0.666410 0.278761 H\n0.929624 0.333590 0.721239 H\n0.174058 0.737145 0.062461 H\n0.825942 0.262855 0.937539 H\n0.926810 0.673222 0.141944 H\n0.073190 0.326778 0.858056 H\n0.541153 0.941872 0.324168 H\n0.458847 0.058128 0.675832 H\n0.612838 0.015790 0.105893 H\n0.387162 0.984210 0.894107 H\n0.784933 0.007578 0.217954 H\n0.215067 0.992422 0.782046 H\n0.359931 0.346624 0.188169 Ir\n0.640069 0.653376 0.811831 Ir\n0.066293 0.647092 0.162710 C\n0.933707 0.352908 0.837290 C\n0.638711 0.034831 0.215798 C\n0.361289 0.965169 0.784202 C\n0.185945 0.060675 0.264099 Cl\n0.814055 0.939325 0.735901 Cl\n0.281422 0.351780 0.459056 Cl\n0.718578 0.648220 0.540944 Cl\n0.542858 0.635204 0.094357 Cl\n0.457142 0.364796 0.905643 Cl\n0.103653 0.456212 0.162618 O\n0.896347 0.543788 0.837382 O\n0.613302 0.228425 0.208763 O\n0.386698 0.771575 0.791237 O\n0.791826 0.287516 0.412118 O\n0.208174 0.712484 0.587882 O\n",
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"formula_full": "H20 Ir2 C4 Cl6 O6",
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{
"id": "mp-1191888",
"created_at": "2022-09-04T14:45:36.621539Z",
"structure_string": "K4 Ag4 C4 O12\n1.0\n-2.930722 2.969093 10.238903\n2.930722 -2.969093 10.238903\n2.930722 2.969093 -10.238903\nK Ag C O\n4 4 4 12\ndirect\n0.069717 0.319717 0.750000 K\n0.430283 0.180283 0.250000 K\n0.930283 0.680283 0.250000 K\n0.569717 0.819717 0.750000 K\n0.132970 0.250000 0.382970 Ag\n0.367030 0.750000 0.117030 Ag\n0.867030 0.750000 0.617030 Ag\n0.632970 0.250000 0.882970 Ag\n0.373147 0.623147 0.750000 C\n0.126853 0.876853 0.250000 C\n0.626853 0.376853 0.250000 C\n0.873147 0.123147 0.750000 C\n0.436003 0.686003 0.750000 O\n0.063997 0.813997 0.250000 O\n0.563997 0.313997 0.250000 O\n0.936003 0.186003 0.750000 O\n0.464099 0.441279 0.722011 O\n0.219268 0.742088 0.777989 O\n0.035901 0.757912 0.977181 O\n0.280732 0.058721 0.522819 O\n0.535901 0.558721 0.277989 O\n0.780732 0.257912 0.222011 O\n0.964099 0.242088 0.022819 O\n0.719268 0.941279 0.477181 O\n",
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"formula_full": "K4 Ag4 C4 O12",
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"spacegroup": 73
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{
"id": "mp-625733",
"created_at": "2022-09-04T14:45:29.873963Z",
"structure_string": "La2 H6 O6\n1.0\n3.263016 -5.651710 0.000000\n3.263016 5.651710 0.000000\n0.000000 0.000000 3.873288\nLa H O\n2 6 6\ndirect\n0.333333 0.666667 0.309087 La\n0.666667 0.333333 0.809087 La\n0.872511 0.724766 0.371245 H\n0.852254 0.127489 0.371245 H\n0.275234 0.147746 0.371245 H\n0.127489 0.275234 0.871245 H\n0.147746 0.872511 0.871245 H\n0.724766 0.852254 0.871245 H\n0.922116 0.614906 0.286903 O\n0.692789 0.077884 0.286903 O\n0.385094 0.307211 0.286903 O\n0.077884 0.385094 0.786903 O\n0.307211 0.922116 0.786903 O\n0.614906 0.692789 0.786903 O\n",
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"formula_full": "La2 H6 O6",
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{
"id": "mp-1106258",
"created_at": "2022-09-04T14:45:43.368096Z",
"structure_string": "Lu10 Sn6\n1.0\n4.394361 -7.611257 0.000000\n4.394361 7.611257 0.000000\n0.000000 0.000000 6.395470\nLu Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.760628 0.760628 0.750000 Lu\n0.239372 0.000000 0.750000 Lu\n0.000000 0.239372 0.750000 Lu\n0.239372 0.239372 0.250000 Lu\n0.760628 0.000000 0.250000 Lu\n0.000000 0.760628 0.250000 Lu\n0.393641 0.393641 0.750000 Sn\n0.606359 0.000000 0.750000 Sn\n0.000000 0.606359 0.750000 Sn\n0.606359 0.606359 0.250000 Sn\n0.393641 0.000000 0.250000 Sn\n0.000000 0.393641 0.250000 Sn\n",
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"formula_full": "Lu10 Sn6",
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{
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{
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"structure_string": "Ga3 Sn1\n1.0\n-2.324256 2.324256 4.036697\n2.324256 -2.324256 4.036697\n2.324256 2.324256 -4.036697\nGa Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Sn\n",
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{
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{
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"structure_string": "Li1 Ca2 Hg1\n1.0\n0.000000 3.822932 3.822932\n3.822932 0.000000 3.822932\n3.822932 3.822932 0.000000\nLi Ca Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1110760",
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"structure_string": "K2 Rb1 Bi1 Br6\n1.0\n0.000000 6.105941 6.105941\n6.105941 0.000000 6.105941\n6.105941 6.105941 0.000000\nK Rb Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.765613 0.234387 0.234387 Br\n0.234387 0.234387 0.765613 Br\n0.234387 0.765613 0.765613 Br\n0.234387 0.765613 0.234387 Br\n0.765613 0.234387 0.765613 Br\n0.765613 0.765613 0.234387 Br\n",
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{
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"structure_string": "Zr6 Al16 Rh7\n1.0\n0.000000 6.188291 6.188291\n6.188291 0.000000 6.188291\n6.188291 6.188291 0.000000\nZr Al Rh\n6 16 7\ndirect\n0.689872 0.689872 0.310128 Zr\n0.310128 0.689872 0.310128 Zr\n0.689872 0.310128 0.310128 Zr\n0.310128 0.310128 0.689872 Zr\n0.689872 0.310128 0.689872 Zr\n0.310128 0.689872 0.689872 Zr\n0.880147 0.880147 0.359558 Al\n0.880147 0.359558 0.880147 Al\n0.359558 0.880147 0.880147 Al\n0.880147 0.880147 0.880147 Al\n0.119853 0.119853 0.640442 Al\n0.119853 0.640442 0.119853 Al\n0.640442 0.119853 0.119853 Al\n0.119853 0.119853 0.119853 Al\n0.662940 0.662940 0.011179 Al\n0.662940 0.011179 0.662940 Al\n0.011179 0.662940 0.662940 Al\n0.662940 0.662940 0.662940 Al\n0.337060 0.337060 0.988821 Al\n0.337060 0.988821 0.337060 Al\n0.988821 0.337060 0.337060 Al\n0.337060 0.337060 0.337060 Al\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
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"elements": [
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],
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"density_atomic": 0.061186529194214856,
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"volume_molar": 9.842265674009482,
"formula_full": "Zr6 Al16 Rh7",
"formula_reduced": "Zr6Al16Rh7",
"formula_anonymous": "A6B7C16",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -186.78818751,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:17.281000Z",
"spacegroup": 225
},
{
"id": "mp-570923",
"created_at": "2022-09-04T14:45:43.432793Z",
"structure_string": "Y4 Re8\n1.0\n2.719483 -4.710283 0.000000\n2.719483 4.710283 0.000000\n0.000000 0.000000 8.857122\nY Re\n4 8\ndirect\n0.333333 0.666667 0.437112 Y\n0.666667 0.333333 0.562888 Y\n0.666667 0.333333 0.937112 Y\n0.333333 0.666667 0.062888 Y\n0.170944 0.341888 0.750000 Re\n0.170944 0.829056 0.750000 Re\n0.341888 0.170944 0.250000 Re\n0.829056 0.658112 0.250000 Re\n0.658112 0.829056 0.750000 Re\n0.000000 0.000000 0.000000 Re\n0.829056 0.170944 0.250000 Re\n0.000000 0.000000 0.500000 Re\n",
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"elements": [
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],
"chemical_system": "Re-Y",
"density": 13.503777057126307,
"density_atomic": 0.05288411907125363,
"volume": 226.91122043333561,
"volume_molar": 11.387427578941129,
"formula_full": "Y4 Re8",
"formula_reduced": "YRe2",
"formula_anonymous": "AB2",
"energy": -128.04078153,
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"updated_at": "2021-11-28T01:37:17.610000Z",
"spacegroup": 194
}
]
}