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{
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"structure_string": "K2 Ce2 Si2 S8\n1.0\n6.700268 0.000000 0.000000\n0.000000 6.575422 0.000000\n0.000000 2.615131 8.428694\nK Ce Si S\n2 2 2 8\ndirect\n0.500937 0.277378 0.931941 K\n0.000937 0.722622 0.068059 K\n0.519126 0.229890 0.450070 Ce\n0.019126 0.770110 0.549930 Ce\n0.489158 0.783618 0.318960 Si\n0.989158 0.216382 0.681040 Si\n0.449440 0.598152 0.561491 S\n0.949440 0.401848 0.438509 S\n0.989982 0.413314 0.831380 S\n0.489982 0.586686 0.168620 S\n0.750933 0.977915 0.287851 S\n0.250933 0.022085 0.712149 S\n0.753425 0.987270 0.727325 S\n0.253425 0.012730 0.272675 S\n",
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{
"id": "mp-866107",
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{
"id": "mp-646612",
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"structure_string": "Na4 Ce4 Ga16 Se32\n1.0\n12.048010 0.010847 -3.324618\n-6.982031 9.818652 -3.324618\n0.005704 0.011067 12.540606\nNa Ce Ga Se\n4 4 16 32\ndirect\n0.621964 0.871964 0.743928 Na\n0.128036 0.378036 0.756072 Na\n0.871964 0.621964 0.243928 Na\n0.378036 0.128036 0.256072 Na\n0.375000 0.625000 0.250000 Ce\n0.125000 0.875000 0.750000 Ce\n0.875000 0.125000 0.250000 Ce\n0.625000 0.375000 0.750000 Ce\n0.388410 0.868363 0.004524 Ga\n0.611590 0.131637 0.995475 Ga\n0.360532 0.470575 0.498905 Ga\n0.361627 0.971671 0.501095 Ga\n0.131637 0.611590 0.495476 Ga\n0.638373 0.028329 0.498905 Ga\n0.529425 0.639468 0.001095 Ga\n0.470575 0.360532 0.998905 Ga\n0.639468 0.529425 0.501095 Ga\n0.868363 0.388410 0.504525 Ga\n0.136162 0.116115 0.504525 Ga\n0.863838 0.883885 0.495476 Ga\n0.883885 0.863838 0.995475 Ga\n0.971671 0.361627 0.001095 Ga\n0.028329 0.638373 0.998905 Ga\n0.116115 0.136162 0.004524 Ga\n0.909272 0.412430 0.826328 Se\n0.657485 0.342510 0.995864 Se\n0.346647 0.161621 0.504136 Se\n0.587570 0.090728 0.673672 Se\n0.657490 0.342515 0.504136 Se\n0.089732 0.593692 0.672895 Se\n0.916837 0.920797 0.327105 Se\n0.593692 0.089732 0.172895 Se\n0.817046 0.149191 0.998105 Se\n0.586102 0.582944 0.673672 Se\n0.182954 0.850809 0.001895 Se\n0.161621 0.346647 0.004136 Se\n0.850809 0.182954 0.501895 Se\n0.318941 0.151087 0.001895 Se\n0.406308 0.910268 0.827105 Se\n0.413898 0.417056 0.326328 Se\n0.417056 0.413898 0.826328 Se\n0.090728 0.587570 0.173672 Se\n0.582944 0.586102 0.173672 Se\n0.838379 0.653353 0.995864 Se\n0.079203 0.083163 0.172895 Se\n0.083163 0.079203 0.672895 Se\n0.342510 0.657485 0.495864 Se\n0.910268 0.406308 0.327105 Se\n0.342515 0.657490 0.004136 Se\n0.681059 0.848913 0.998105 Se\n0.151087 0.318941 0.501895 Se\n0.920797 0.916837 0.827105 Se\n0.848913 0.681059 0.498105 Se\n0.412430 0.909272 0.326328 Se\n0.653353 0.838379 0.495864 Se\n0.149191 0.817046 0.498105 Se\n",
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{
"id": "mp-4009",
"created_at": "2022-09-04T14:41:31.075882Z",
"structure_string": "Ba2 Pd2 S4\n1.0\n3.431398 -5.389210 0.000000\n3.431398 5.389210 0.000000\n0.000000 0.000000 5.736984\nBa Pd S\n2 2 4\ndirect\n0.651422 0.348578 0.750000 Ba\n0.348578 0.651422 0.250000 Ba\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.141684 0.329520 0.750000 S\n0.858316 0.670480 0.250000 S\n0.670480 0.858316 0.750000 S\n0.329520 0.141684 0.250000 S\n",
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{
"id": "mp-1207828",
"created_at": "2022-09-04T14:45:35.595052Z",
"structure_string": "W12 Cl24\n1.0\n5.747334 -7.212625 0.000000\n5.747334 7.212625 0.000000\n0.000000 0.000000 11.516614\nW Cl\n12 24\ndirect\n0.870602 0.129398 0.000000 W\n0.129397 0.870602 0.000000 W\n0.629397 0.370602 0.500000 W\n0.370602 0.629397 0.500000 W\n0.434876 0.434876 0.351787 W\n0.565124 0.565124 0.648213 W\n0.065124 0.065124 0.851787 W\n0.934876 0.934876 0.148213 W\n0.148490 0.148490 0.064950 W\n0.851510 0.851510 0.935050 W\n0.351510 0.351510 0.564950 W\n0.648490 0.648490 0.435050 W\n0.704392 0.295608 0.000000 Cl\n0.295608 0.704392 0.000000 Cl\n0.795608 0.204392 0.500000 Cl\n0.204392 0.795608 0.500000 Cl\n0.957246 0.202887 0.203058 Cl\n0.042754 0.797113 0.796942 Cl\n0.542754 0.297113 0.703058 Cl\n0.702887 0.457246 0.296942 Cl\n0.457246 0.702887 0.296942 Cl\n0.297113 0.542754 0.703058 Cl\n0.797113 0.042754 0.796942 Cl\n0.202887 0.957246 0.203058 Cl\n0.353657 0.353657 0.146681 Cl\n0.646343 0.646343 0.853319 Cl\n0.146343 0.146343 0.646681 Cl\n0.853657 0.853657 0.353319 Cl\n0.919650 0.673646 0.079890 Cl\n0.080350 0.326354 0.920110 Cl\n0.580350 0.826354 0.579890 Cl\n0.173646 0.419650 0.420110 Cl\n0.419650 0.173646 0.420110 Cl\n0.826354 0.580350 0.579890 Cl\n0.326354 0.080350 0.920110 Cl\n0.673646 0.919650 0.079890 Cl\n",
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{
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"structure_string": "Nb4 S4 I4\n1.0\n0.000000 5.419016 5.419016\n5.419016 0.000000 5.419016\n5.419016 5.419016 0.000000\nNb S I\n4 4 4\ndirect\n0.347187 0.347187 0.347187 Nb\n0.347187 0.347187 0.958439 Nb\n0.347187 0.958439 0.347187 Nb\n0.958439 0.347187 0.347187 Nb\n0.125881 0.125881 0.125881 S\n0.125881 0.125881 0.622357 S\n0.125881 0.622357 0.125881 S\n0.622357 0.125881 0.125881 S\n0.623814 0.623814 0.623814 I\n0.623814 0.623814 0.128557 I\n0.623814 0.128557 0.623814 I\n0.128557 0.623814 0.623814 I\n",
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{
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{
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{
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{
"id": "mp-1195564",
"created_at": "2022-09-04T14:39:05.633488Z",
"structure_string": "Sm4 Tl8 P8 S28\n1.0\n3.395668 11.545349 0.000000\n-3.395668 11.545349 0.000000\n0.000000 9.829134 16.234768\nSm Tl P S\n4 8 8 28\ndirect\n0.883268 0.807112 0.235176 Sm\n0.192888 0.116732 0.264824 Sm\n0.116732 0.192888 0.764824 Sm\n0.807112 0.883268 0.735176 Sm\n0.818874 0.816432 0.026067 Tl\n0.183568 0.181126 0.473933 Tl\n0.181126 0.183568 0.973933 Tl\n0.816432 0.818874 0.526067 Tl\n0.535648 0.486473 0.119300 Tl\n0.513527 0.464352 0.380700 Tl\n0.464352 0.513527 0.880700 Tl\n0.486473 0.535648 0.619300 Tl\n0.330980 0.335268 0.137457 P\n0.664732 0.669020 0.362543 P\n0.669020 0.664732 0.862543 P\n0.335268 0.330980 0.637457 P\n0.973735 0.929575 0.310732 P\n0.070425 0.026265 0.189268 P\n0.026265 0.070425 0.689268 P\n0.929575 0.973735 0.810732 P\n0.000914 0.962364 0.393468 S\n0.037636 0.999086 0.106532 S\n0.999086 0.037636 0.606532 S\n0.962364 0.000914 0.893468 S\n0.163346 0.633557 0.084460 S\n0.366443 0.836654 0.415540 S\n0.836654 0.366443 0.915540 S\n0.633557 0.163346 0.584460 S\n0.169445 0.631459 0.312729 S\n0.368541 0.830555 0.187271 S\n0.830555 0.368541 0.687271 S\n0.631459 0.169445 0.812729 S\n0.220901 0.338390 0.262656 S\n0.661610 0.779099 0.237344 S\n0.779099 0.661610 0.737344 S\n0.338390 0.220901 0.762656 S\n0.747803 0.720810 0.401500 S\n0.279190 0.252197 0.098500 S\n0.252197 0.279190 0.598500 S\n0.720810 0.747803 0.901500 S\n0.855356 0.360757 0.395147 S\n0.639243 0.144644 0.104853 S\n0.144644 0.639243 0.604853 S\n0.360757 0.855356 0.895147 S\n0.882611 0.319707 0.189156 S\n0.680293 0.117389 0.310844 S\n0.117389 0.680293 0.810844 S\n0.319707 0.882611 0.689156 S\n",
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"elements": [
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],
"chemical_system": "P-S-Sm-Tl",
"density": 4.411936875982058,
"density_atomic": 0.03770794520934382,
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"volume_molar": 15.970482418404881,
"formula_full": "Sm4 Tl8 P8 S28",
"formula_reduced": "SmTl2P2S7",
"formula_anonymous": "AB2C2D7",
"energy": -247.13679174,
"energy_per_atom": -5.14868316125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.05279174000003,
"band_gap": 2.1344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.879000Z",
"spacegroup": 15
},
{
"id": "mp-915",
"created_at": "2022-09-04T14:44:10.382946Z",
"structure_string": "Y1 Cd1\n1.0\n3.757206 0.000000 0.000000\n0.000000 3.757206 0.000000\n0.000000 0.000000 3.757206\nY Cd\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-Y",
"density": 6.302809809078987,
"density_atomic": 0.03770812812429691,
"volume": 53.0389626715869,
"volume_molar": 15.9704049486341,
"formula_full": "Y1 Cd1",
"formula_reduced": "YCd",
"formula_anonymous": "AB",
"energy": -8.10084168,
"energy_per_atom": -4.05042084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.10084168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.712000Z",
"spacegroup": 221
}
]
}