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{
"id": "mp-1188115",
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"structure_string": "Cs6 Zn2 Br10\n1.0\n-4.967911 4.967911 7.734459\n4.967911 -4.967911 7.734459\n4.967911 4.967911 -7.734459\nCs Zn Br\n6 2 10\ndirect\n0.164668 0.335332 0.500000 Cs\n0.835332 0.664668 0.500000 Cs\n0.664668 0.164668 0.829335 Cs\n0.335332 0.835332 0.170665 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.205047 0.982764 0.500000 Br\n0.482764 0.705047 0.500000 Br\n0.705047 0.205047 0.222283 Br\n0.982764 0.482764 0.777717 Br\n0.794953 0.017236 0.500000 Br\n0.517236 0.294953 0.500000 Br\n0.294953 0.794953 0.777717 Br\n0.017236 0.517236 0.222283 Br\n",
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{
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{
"id": "mp-1193776",
"created_at": "2022-09-04T14:47:21.617563Z",
"structure_string": "Te5 Pd21\n1.0\n0.000000 6.280679 6.280679\n6.280679 0.000000 6.280679\n6.280679 6.280679 0.000000\nTe Pd\n5 21\ndirect\n0.250000 0.250000 0.250000 Te\n0.625266 0.625266 0.124203 Te\n0.625266 0.124203 0.625266 Te\n0.124203 0.625266 0.625266 Te\n0.625266 0.625266 0.625266 Te\n0.370446 0.370446 0.888661 Pd\n0.370446 0.888661 0.370446 Pd\n0.888661 0.370446 0.370446 Pd\n0.370446 0.370446 0.370446 Pd\n0.875643 0.875643 0.373071 Pd\n0.875643 0.373071 0.875643 Pd\n0.373071 0.875643 0.875643 Pd\n0.875643 0.875643 0.875643 Pd\n0.247738 0.247738 0.752262 Pd\n0.752262 0.247738 0.752262 Pd\n0.247738 0.752262 0.752262 Pd\n0.752262 0.752262 0.247738 Pd\n0.247738 0.752262 0.247738 Pd\n0.752262 0.247738 0.247738 Pd\n0.998875 0.998875 0.501125 Pd\n0.501125 0.998875 0.501125 Pd\n0.998875 0.501125 0.501125 Pd\n0.501125 0.501125 0.998875 Pd\n0.998875 0.501125 0.998875 Pd\n0.501125 0.998875 0.998875 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Sm3 I1\n1.0\n-2.432221 2.432221 5.423760\n2.432221 -2.432221 5.423760\n2.432221 2.432221 -5.423760\nSm I\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 I\n",
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{
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"structure_string": "Sc2 Ag2 P4 Se12\n1.0\n3.267516 -5.659504 0.000000\n3.267516 5.659504 0.000000\n0.000000 0.000000 15.168923\nSc Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 Sc\n0.000000 0.000000 0.750000 Sc\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.675750 P\n0.666667 0.333333 0.824250 P\n0.333333 0.666667 0.324250 P\n0.333333 0.666667 0.175750 P\n0.671410 0.695453 0.133067 Se\n0.024043 0.695453 0.366933 Se\n0.024043 0.328590 0.133067 Se\n0.328590 0.304547 0.866933 Se\n0.695453 0.024043 0.866933 Se\n0.328590 0.024043 0.633067 Se\n0.695453 0.671410 0.633067 Se\n0.975957 0.304547 0.633067 Se\n0.304547 0.975957 0.133067 Se\n0.671410 0.975957 0.366933 Se\n0.975957 0.671410 0.866933 Se\n0.304547 0.328590 0.366933 Se\n",
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{
"id": "mp-1102295",
"created_at": "2022-09-04T14:47:21.186359Z",
"structure_string": "Yb4 Ru8\n1.0\n-2.610298 -4.516074 0.000000\n-2.610298 4.516074 0.000000\n0.000000 0.000000 -8.872818\nYb Ru\n4 8\ndirect\n0.666668 0.333332 0.564538 Yb\n0.333332 0.666668 0.435462 Yb\n0.333332 0.666668 0.064538 Yb\n0.666668 0.333332 0.935462 Yb\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.171728 0.343566 0.750000 Ru\n0.171808 0.828192 0.750000 Ru\n0.656434 0.828272 0.750000 Ru\n0.828272 0.656434 0.250000 Ru\n0.828192 0.171808 0.250000 Ru\n0.343566 0.171728 0.250000 Ru\n",
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{
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"structure_string": "Yb3 Mg3 Sn3\n1.0\n3.831834 -6.636931 0.000000\n3.831834 6.636931 0.000000\n0.000000 0.000000 4.710138\nYb Mg Sn\n3 3 3\ndirect\n0.000000 0.572381 0.500000 Yb\n0.427619 0.427619 0.500000 Yb\n0.572381 0.000000 0.500000 Yb\n0.249256 0.000000 0.000000 Mg\n0.000000 0.249256 0.000000 Mg\n0.750744 0.750744 0.000000 Mg\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n",
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{
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"structure_string": "Cd15 I30\n1.0\n2.168490 -3.755934 0.000000\n2.168490 3.755934 0.000000\n0.000000 0.000000 116.341626\nCd I\n15 30\ndirect\n0.000000 0.000000 0.016739 Cd\n0.333333 0.666667 0.483108 Cd\n0.333333 0.666667 0.950104 Cd\n0.000000 0.000000 0.616604 Cd\n0.333333 0.666667 0.816797 Cd\n0.333333 0.666667 0.350115 Cd\n0.000000 0.000000 0.283320 Cd\n0.333333 0.666667 0.683302 Cd\n0.333333 0.666667 0.216600 Cd\n0.000000 0.000000 0.550091 Cd\n0.000000 0.000000 0.149853 Cd\n0.333333 0.666667 0.083240 Cd\n0.333333 0.666667 0.883432 Cd\n0.000000 0.000000 0.416634 Cd\n0.000000 0.000000 0.750070 Cd\n0.333333 0.666667 0.735270 I\n0.666667 0.333333 0.564873 I\n0.333333 0.666667 0.401827 I\n0.666667 0.333333 0.431430 I\n0.000000 0.000000 0.335325 I\n0.666667 0.333333 0.364898 I\n0.666667 0.333333 0.898208 I\n0.666667 0.333333 0.964884 I\n0.666667 0.333333 0.231386 I\n0.333333 0.666667 0.535306 I\n0.000000 0.000000 0.802009 I\n0.666667 0.333333 0.698090 I\n0.333333 0.666667 0.601815 I\n0.000000 0.000000 0.868649 I\n0.666667 0.333333 0.764875 I\n0.000000 0.000000 0.468333 I\n0.666667 0.333333 0.631392 I\n0.000000 0.000000 0.201817 I\n0.666667 0.333333 0.098028 I\n0.333333 0.666667 0.001949 I\n0.333333 0.666667 0.135058 I\n0.000000 0.000000 0.068458 I\n0.666667 0.333333 0.031523 I\n0.333333 0.666667 0.268529 I\n0.666667 0.333333 0.298106 I\n0.000000 0.000000 0.935312 I\n0.666667 0.333333 0.831575 I\n0.000000 0.000000 0.668519 I\n0.666667 0.333333 0.164642 I\n0.666667 0.333333 0.497903 I\n",
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{
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"created_at": "2022-09-04T14:47:20.710214Z",
"structure_string": "Ba2 Zr6 B1 Cl17\n1.0\n-5.909022 5.909022 5.002510\n5.909022 -5.909022 5.002510\n5.909022 5.909022 -5.002510\nBa Zr B Cl\n2 6 1 17\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.233406 0.233406 0.000000 Zr\n0.766594 0.766594 0.000000 Zr\n0.183565 0.067296 0.250862 Zr\n0.932704 0.183565 0.116269 Zr\n0.816435 0.932704 0.749138 Zr\n0.067296 0.816435 0.883731 Zr\n0.000000 0.000000 0.000000 B\n0.871225 0.721834 0.593059 Cl\n0.278166 0.871225 0.149391 Cl\n0.130681 0.595060 0.725741 Cl\n0.540581 0.670422 0.719868 Cl\n0.869319 0.404940 0.274259 Cl\n0.459419 0.329578 0.280132 Cl\n0.820713 0.540581 0.870160 Cl\n0.404940 0.130681 0.535621 Cl\n0.595060 0.869319 0.464379 Cl\n0.128775 0.278166 0.406941 Cl\n0.329578 0.049447 0.870160 Cl\n0.950553 0.820713 0.280132 Cl\n0.721834 0.128775 0.850609 Cl\n0.500000 0.500000 0.000000 Cl\n0.179287 0.459419 0.129840 Cl\n0.049447 0.179287 0.719868 Cl\n0.670422 0.950553 0.129840 Cl\n",
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{
"id": "mp-1225385",
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"structure_string": "Dy5 Sc5 Si20 Ir8\n1.0\n8.855334 -8.869063 0.000000\n8.855334 8.869063 0.000000\n0.000000 0.000000 4.185191\nDy Sc Si Ir\n5 5 20 8\ndirect\n0.384877 0.615123 0.500000 Dy\n0.884853 0.884795 0.500000 Dy\n0.115205 0.115147 0.500000 Dy\n0.500031 0.000241 0.000000 Dy\n0.999759 0.499969 0.000000 Dy\n0.825744 0.174256 0.500000 Sc\n0.173898 0.826102 0.500000 Sc\n0.673893 0.673215 0.500000 Sc\n0.326785 0.326107 0.500000 Sc\n0.615218 0.384782 0.500000 Sc\n0.932946 0.067054 0.000000 Si\n0.066979 0.933021 0.000000 Si\n0.567211 0.565755 0.000000 Si\n0.434245 0.432789 0.000000 Si\n0.300385 0.166196 0.000000 Si\n0.699959 0.834001 0.000000 Si\n0.200043 0.665783 0.000000 Si\n0.798791 0.334605 0.000000 Si\n0.334217 0.799957 0.000000 Si\n0.665395 0.201209 0.000000 Si\n0.833804 0.699615 0.000000 Si\n0.165999 0.300041 0.000000 Si\n0.495816 0.157792 0.500000 Si\n0.504751 0.843252 0.500000 Si\n0.004826 0.656717 0.500000 Si\n0.995196 0.343346 0.500000 Si\n0.343283 0.995174 0.500000 Si\n0.656654 0.004804 0.500000 Si\n0.842208 0.504184 0.500000 Si\n0.156748 0.495249 0.500000 Si\n0.480734 0.247485 0.000000 Ir\n0.520714 0.753253 0.000000 Ir\n0.020443 0.745996 0.000000 Ir\n0.979168 0.254046 0.000000 Ir\n0.254004 0.979557 0.000000 Ir\n0.745954 0.020832 0.000000 Ir\n0.752515 0.519266 0.000000 Ir\n0.246747 0.479286 0.000000 Ir\n",
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},
{
"id": "mp-667323",
"created_at": "2022-09-04T14:47:20.493930Z",
"structure_string": "Mg6 Ga12 S24\n1.0\n11.383859 6.432845 0.000000\n-11.383859 6.432845 0.000000\n0.000000 2.087766 6.130847\nMg Ga S\n6 12 24\ndirect\n0.870293 0.129707 0.750000 Mg\n0.129707 0.870293 0.250000 Mg\n0.043639 0.956361 0.750000 Mg\n0.956361 0.043639 0.250000 Mg\n0.217773 0.782227 0.750000 Mg\n0.782227 0.217773 0.250000 Mg\n0.583257 0.833272 0.618257 Ga\n0.166728 0.416743 0.881743 Ga\n0.416743 0.166728 0.381743 Ga\n0.833272 0.583257 0.118257 Ga\n0.752002 0.671580 0.618020 Ga\n0.328420 0.247998 0.881980 Ga\n0.247998 0.328420 0.381980 Ga\n0.671580 0.752002 0.118020 Ga\n0.884592 0.483466 0.646643 Ga\n0.516534 0.115408 0.853357 Ga\n0.115408 0.516534 0.353357 Ga\n0.483466 0.884592 0.146643 Ga\n0.759835 0.023608 0.483022 S\n0.976392 0.240165 0.016978 S\n0.240165 0.976392 0.516978 S\n0.023608 0.759835 0.983022 S\n0.936469 0.848584 0.483034 S\n0.151416 0.063531 0.016966 S\n0.063531 0.151416 0.516966 S\n0.848584 0.936469 0.983034 S\n0.088328 0.655776 0.497299 S\n0.344224 0.911672 0.002701 S\n0.911672 0.344224 0.502701 S\n0.655776 0.088328 0.997299 S\n0.743354 0.507538 0.500212 S\n0.492462 0.256646 0.999788 S\n0.256646 0.492462 0.499788 S\n0.507538 0.743354 0.000212 S\n0.592330 0.673890 0.501450 S\n0.326110 0.407670 0.998550 S\n0.407670 0.326110 0.498550 S\n0.673890 0.592330 0.001450 S\n0.417031 0.813390 0.512524 S\n0.186610 0.582969 0.987476 S\n0.582969 0.186610 0.487476 S\n0.813390 0.417031 0.012524 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"S"
],
"chemical_system": "Ga-Mg-S",
"density": 3.240085648484412,
"density_atomic": 0.0467741841898436,
"volume": 897.9312141401227,
"volume_molar": 12.874924200832194,
"formula_full": "Mg6 Ga12 S24",
"formula_reduced": "Mg(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -195.05448284,
"energy_per_atom": -4.644154353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.98248284,
"band_gap": 2.1288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.692000Z",
"spacegroup": 15
},
{
"id": "mp-1077033",
"created_at": "2022-09-04T14:47:22.344134Z",
"structure_string": "Yb2 Se4\n1.0\n3.993006 0.000000 0.000000\n0.000000 3.993006 0.000000\n0.000000 0.000000 8.823199\nYb Se\n2 4\ndirect\n0.000000 0.500000 0.711332 Yb\n0.500000 0.000000 0.288668 Yb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.368541 Se\n0.500000 0.000000 0.631459 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Se"
],
"chemical_system": "Se-Yb",
"density": 7.8131938755546635,
"density_atomic": 0.04265061033359348,
"volume": 140.67793996547192,
"volume_molar": 14.119705938315022,
"formula_full": "Yb2 Se4",
"formula_reduced": "YbSe2",
"formula_anonymous": "AB2",
"energy": -26.1910701,
"energy_per_atom": -4.36517835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.3030701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.700000Z",
"spacegroup": 129
}
]
}