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{
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{
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"structure_string": "Ru4 Br12\n1.0\n5.925980 0.000000 0.000000\n0.000000 7.141663 0.000000\n0.000000 0.000000 12.413004\nRu Br\n4 12\ndirect\n0.749742 0.254000 0.500000 Ru\n0.249742 0.746000 0.000000 Ru\n0.250258 0.254000 0.500000 Ru\n0.750258 0.746000 0.000000 Ru\n0.000000 0.969473 0.500000 Br\n0.500000 0.030527 0.000000 Br\n0.500000 0.538850 0.500000 Br\n0.000000 0.461150 0.000000 Br\n0.000000 0.396565 0.358405 Br\n0.500000 0.603435 0.141595 Br\n0.000000 0.396565 0.641595 Br\n0.500000 0.603435 0.858405 Br\n0.000000 0.888752 0.141859 Br\n0.500000 0.111248 0.358141 Br\n0.000000 0.888752 0.858141 Br\n0.500000 0.111248 0.641859 Br\n",
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"formula_full": "Ru4 Br12",
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{
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{
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"structure_string": "Na1 Ga3\n1.0\n4.275343 0.000000 0.000000\n0.000000 4.275343 0.000000\n0.000000 0.000000 4.275343\nNa Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n",
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{
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"created_at": "2022-09-04T14:42:39.249328Z",
"structure_string": "La2 Ti2 N2 O4\n1.0\n-2.777387 2.808217 3.997879\n2.777387 -2.808217 3.997879\n2.777387 2.808217 -3.997879\nLa Ti N O\n2 2 2 4\ndirect\n0.249649 0.250000 0.999649 La\n0.750351 0.750000 0.000351 La\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.682290 0.250000 0.432290 N\n0.317710 0.750000 0.567710 N\n0.785100 0.785100 0.500000 O\n0.214900 0.714900 0.000000 O\n0.785100 0.285100 0.000000 O\n0.214900 0.214900 0.500000 O\n",
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{
"id": "mp-11360",
"created_at": "2022-09-04T14:42:39.278563Z",
"structure_string": "Sc1 Ga1 Cu2\n1.0\n0.000000 3.093850 3.093850\n3.093850 0.000000 3.093850\n3.093850 3.093850 0.000000\nSc Ga Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
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},
{
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"structure_string": "Nb3 In1\n1.0\n1.735279 -2.343463 0.000000\n1.735279 2.343463 0.000000\n0.000000 0.000000 9.467304\nNb In\n3 1\ndirect\n0.500000 0.500000 0.741118 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.258882 Nb\n0.000000 0.000000 0.000000 In\n",
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{
"id": "mp-1195775",
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"structure_string": "B4 P4 H16 N4 O16 F4\n1.0\n7.707613 0.000000 0.000000\n0.000000 7.707613 0.000000\n0.000000 0.000000 7.707613\nB P H N O F\n4 4 16 4 16 4\ndirect\n0.134334 0.634334 0.865666 B\n0.634334 0.865666 0.134334 B\n0.865666 0.134334 0.634334 B\n0.365666 0.365666 0.365666 B\n0.901507 0.901507 0.901507 P\n0.098493 0.401507 0.598493 P\n0.401507 0.598493 0.098493 P\n0.598493 0.098493 0.401507 P\n0.083716 0.749753 0.394418 H\n0.605582 0.583716 0.750247 H\n0.249753 0.105582 0.916284 H\n0.583716 0.750247 0.605582 H\n0.105582 0.916284 0.249753 H\n0.749753 0.394418 0.083716 H\n0.916284 0.249753 0.105582 H\n0.394418 0.083716 0.749753 H\n0.750247 0.605582 0.583716 H\n0.416284 0.250247 0.894418 H\n0.894418 0.416284 0.250247 H\n0.250247 0.894418 0.416284 H\n0.045296 0.954704 0.454704 H\n0.545296 0.545296 0.545296 H\n0.454704 0.045296 0.954704 H\n0.954704 0.454704 0.045296 H\n0.122192 0.877808 0.377808 N\n0.622192 0.622192 0.622192 N\n0.377808 0.122192 0.877808 N\n0.877808 0.377808 0.122192 N\n0.959092 0.707066 0.889101 O\n0.110899 0.459092 0.792934 O\n0.207066 0.610899 0.040908 O\n0.459092 0.792934 0.110899 O\n0.610899 0.040908 0.207066 O\n0.707066 0.889101 0.959092 O\n0.040908 0.207066 0.610899 O\n0.889101 0.959092 0.707066 O\n0.792934 0.110899 0.459092 O\n0.540908 0.292934 0.389101 O\n0.389101 0.540908 0.292934 O\n0.292934 0.389101 0.540908 O\n0.014721 0.014721 0.014721 O\n0.985279 0.514721 0.485279 O\n0.514721 0.485279 0.985279 O\n0.485279 0.985279 0.514721 O\n0.240270 0.740270 0.759730 F\n0.740270 0.759730 0.240270 F\n0.759730 0.240270 0.740270 F\n0.259730 0.259730 0.259730 F\n",
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{
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"structure_string": "Tl4 Sn4 S6\n1.0\n4.154703 7.216603 0.000000\n-4.154703 7.216603 0.000000\n0.000000 1.984063 6.911853\nTl Sn S\n4 4 6\ndirect\n0.236631 0.008253 0.476512 Tl\n0.991747 0.763369 0.023488 Tl\n0.763369 0.991747 0.523488 Tl\n0.008253 0.236631 0.976512 Tl\n0.741307 0.497717 0.539746 Sn\n0.502283 0.258693 0.960254 Sn\n0.258693 0.502283 0.460254 Sn\n0.497717 0.741307 0.039746 Sn\n0.644348 0.809199 0.311170 S\n0.190801 0.355652 0.188830 S\n0.355652 0.190801 0.688830 S\n0.809199 0.644348 0.811170 S\n0.589251 0.410749 0.250000 S\n0.410749 0.589251 0.750000 S\n",
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{
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"structure_string": "Sb2 Br2 O4 F12\n1.0\n5.961199 0.000000 0.000000\n0.000000 7.280532 0.000000\n0.000000 6.881225 7.643886\nSb Br O F\n2 2 4 12\ndirect\n0.533160 0.000000 0.750000 Sb\n0.466840 0.000000 0.250000 Sb\n0.854872 0.500000 0.250000 Br\n0.145128 0.500000 0.750000 Br\n0.008232 0.640923 0.076669 O\n0.991768 0.359077 0.923331 O\n0.008232 0.359077 0.423331 O\n0.991768 0.640923 0.576669 O\n0.524276 0.719148 0.996952 F\n0.294338 0.150568 0.781416 F\n0.294338 0.849432 0.718584 F\n0.475724 0.280852 0.003048 F\n0.753146 0.847818 0.714842 F\n0.524276 0.280852 0.503048 F\n0.705662 0.150568 0.281416 F\n0.246854 0.847818 0.214842 F\n0.475724 0.719148 0.496952 F\n0.753146 0.152182 0.785158 F\n0.705662 0.849432 0.218584 F\n0.246854 0.152182 0.285158 F\n",
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{
"id": "mp-776463",
"created_at": "2022-09-04T14:42:39.196849Z",
"structure_string": "Ba12 Y8 I48\n1.0\n13.844870 0.000000 0.000000\n0.000000 14.511426 0.000000\n0.000000 13.806228 15.278165\nBa Y I\n12 8 48\ndirect\n0.282488 0.163887 0.307054 Ba\n0.897410 0.275632 0.209695 Ba\n0.517856 0.289564 0.020139 Ba\n0.017856 0.710436 0.479861 Ba\n0.397410 0.724368 0.290305 Ba\n0.782488 0.836113 0.192946 Ba\n0.217512 0.163887 0.807054 Ba\n0.602590 0.275632 0.709695 Ba\n0.982144 0.289564 0.520139 Ba\n0.482144 0.710436 0.979861 Ba\n0.102590 0.724368 0.790305 Ba\n0.717512 0.836113 0.692946 Ba\n0.650920 0.875385 0.434036 Y\n0.320762 0.663998 0.645258 Y\n0.150920 0.124615 0.065964 Y\n0.820762 0.336002 0.854742 Y\n0.179238 0.663998 0.145258 Y\n0.849080 0.875385 0.934036 Y\n0.679238 0.336002 0.354742 Y\n0.349080 0.124615 0.565964 Y\n0.753320 0.085271 0.423697 I\n0.380933 0.407399 0.090748 I\n0.051662 0.038157 0.360351 I\n0.070602 0.331759 0.045969 I\n0.334411 0.602771 0.816534 I\n0.882875 0.567637 0.815907 I\n0.525284 0.790773 0.589839 I\n0.518750 0.070418 0.296202 I\n0.812021 0.747224 0.567770 I\n0.113353 0.585674 0.690321 I\n0.275319 0.776619 0.459755 I\n0.797010 0.958594 0.298257 I\n0.297010 0.041406 0.201743 I\n0.775319 0.223381 0.040245 I\n0.613353 0.414326 0.809679 I\n0.312021 0.252776 0.932230 I\n0.018750 0.929582 0.203798 I\n0.025284 0.209227 0.910161 I\n0.382875 0.432363 0.684093 I\n0.570602 0.668241 0.454031 I\n0.834411 0.397229 0.683466 I\n0.551662 0.961843 0.139649 I\n0.880933 0.592601 0.409252 I\n0.253320 0.914729 0.076303 I\n0.746680 0.085271 0.923697 I\n0.119067 0.407399 0.590748 I\n0.448338 0.038157 0.860351 I\n0.165589 0.602771 0.316534 I\n0.429398 0.331759 0.545969 I\n0.617125 0.567637 0.315907 I\n0.974716 0.790773 0.089839 I\n0.981250 0.070418 0.796202 I\n0.687979 0.747224 0.067770 I\n0.386647 0.585674 0.190321 I\n0.224681 0.776619 0.959755 I\n0.702990 0.958594 0.798257 I\n0.202990 0.041406 0.701743 I\n0.724681 0.223381 0.540245 I\n0.886647 0.414326 0.309679 I\n0.187979 0.252776 0.432230 I\n0.481250 0.929582 0.703798 I\n0.474716 0.209227 0.410161 I\n0.117125 0.432363 0.184093 I\n0.665589 0.397229 0.183466 I\n0.929398 0.668241 0.954031 I\n0.948338 0.961843 0.639649 I\n0.619067 0.592601 0.909252 I\n0.246680 0.914729 0.576303 I\n",
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"elements": [
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],
"chemical_system": "Ba-I-Y",
"density": 4.571573649019132,
"density_atomic": 0.02215331603094718,
"volume": 3069.5178954250946,
"volume_molar": 27.183924752336587,
"formula_full": "Ba12 Y8 I48",
"formula_reduced": "Ba3(YI6)2",
"formula_anonymous": "A2B3C12",
"energy": -271.7093946,
"energy_per_atom": -3.9957263911764707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.5173946,
"band_gap": 2.5542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.223000Z",
"spacegroup": 14
},
{
"id": "mp-1092281",
"created_at": "2022-09-04T14:42:39.296275Z",
"structure_string": "Ti4 Tl2 C2\n1.0\n1.589372 -2.752873 0.000000\n1.589372 2.752873 0.000000\n0.000000 0.000000 14.239898\nTi Tl C\n4 2 2\ndirect\n0.333333 0.666667 0.422905 Ti\n0.666667 0.333333 0.577095 Ti\n0.666667 0.333333 0.922905 Ti\n0.333333 0.666667 0.077095 Ti\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Tl",
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],
"chemical_system": "C-Ti-Tl",
"density": 8.318848487893062,
"density_atomic": 0.06420093881038258,
"volume": 124.60876971952068,
"volume_molar": 9.38014438976724,
"formula_full": "Ti4 Tl2 C2",
"formula_reduced": "Ti2TlC",
"formula_anonymous": "ABC2",
"energy": -59.35179367,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -59.35179367,
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"total_magnetization": 1.07e-05,
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"updated_at": "2021-11-28T01:35:52.645000Z",
"spacegroup": 194
}
]
}