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{
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"structure_string": "Pr20 Se38\n1.0\n9.399526 0.000000 0.000000\n0.000000 9.399526 0.000000\n0.000000 0.000000 17.177861\nPr Se\n20 38\ndirect\n0.000000 0.500000 0.133423 Pr\n0.000000 0.500000 0.633423 Pr\n0.500000 0.000000 0.366577 Pr\n0.500000 0.000000 0.866577 Pr\n0.398003 0.303500 0.644358 Pr\n0.196500 0.898003 0.144358 Pr\n0.803500 0.101997 0.144358 Pr\n0.601997 0.696500 0.644358 Pr\n0.101997 0.196500 0.855642 Pr\n0.303500 0.601997 0.355642 Pr\n0.696500 0.398003 0.355642 Pr\n0.898003 0.803500 0.855642 Pr\n0.206644 0.902882 0.630210 Pr\n0.597118 0.706644 0.130210 Pr\n0.402882 0.293356 0.130210 Pr\n0.793356 0.097118 0.630210 Pr\n0.293356 0.597118 0.869790 Pr\n0.902882 0.793356 0.369790 Pr\n0.097118 0.206644 0.369790 Pr\n0.706644 0.402882 0.869790 Pr\n0.000000 0.500000 0.814419 Se\n0.000000 0.500000 0.314419 Se\n0.500000 0.000000 0.685581 Se\n0.500000 0.000000 0.185581 Se\n0.399289 0.302092 0.313243 Se\n0.197908 0.899289 0.813243 Se\n0.802092 0.100711 0.813243 Se\n0.600711 0.697908 0.313243 Se\n0.100711 0.197908 0.186757 Se\n0.302092 0.600711 0.686757 Se\n0.697908 0.399289 0.686757 Se\n0.899289 0.802092 0.186757 Se\n0.798950 0.097679 0.321314 Se\n0.402321 0.298950 0.821314 Se\n0.597679 0.701050 0.821314 Se\n0.201050 0.902321 0.321314 Se\n0.701050 0.402321 0.178686 Se\n0.097679 0.201050 0.678686 Se\n0.902321 0.798950 0.678686 Se\n0.298950 0.597679 0.178686 Se\n0.816165 0.632661 0.999183 Se\n0.867339 0.316165 0.499183 Se\n0.132661 0.683835 0.499183 Se\n0.183835 0.367339 0.999183 Se\n0.683835 0.867339 0.500817 Se\n0.632661 0.183835 0.000817 Se\n0.367339 0.816165 0.000817 Se\n0.316165 0.132661 0.500817 Se\n0.076086 0.720263 0.000206 Se\n0.779737 0.576086 0.500206 Se\n0.220263 0.423914 0.500206 Se\n0.923914 0.279737 0.000206 Se\n0.423914 0.779737 0.499794 Se\n0.720263 0.923914 0.999794 Se\n0.279737 0.076086 0.999794 Se\n0.576086 0.220263 0.499794 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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"structure_string": "Mo2 S6\n1.0\n4.425169 0.000000 0.000000\n0.000000 6.106930 0.000000\n0.000000 2.236171 7.746381\nMo S\n2 6\ndirect\n0.250000 0.706875 0.307080 Mo\n0.750000 0.293125 0.692920 Mo\n0.750000 0.543717 0.381163 S\n0.250000 0.456283 0.618837 S\n0.250000 0.050628 0.314637 S\n0.750000 0.949372 0.685363 S\n0.250000 0.704126 0.042962 S\n0.750000 0.295874 0.957038 S\n",
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"spacegroup": 11
},
{
"id": "mp-1217329",
"created_at": "2022-09-04T14:43:23.100462Z",
"structure_string": "Th1 Zr2\n1.0\n-2.369904 -1.714008 1.714008\n-2.369904 1.714008 -1.714008\n2.369904 -4.831498 -4.831498\nTh Zr\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.673473 0.673473 0.346945 Zr\n0.326527 0.326527 0.653055 Zr\n",
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{
"id": "mp-1208158",
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"structure_string": "U4 Si8 O8\n1.0\n-4.235746 4.235746 -7.292602\n4.235746 -4.235746 -7.292602\n-4.235746 -4.235746 7.292602\nU Si O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 U\n0.875000 0.625000 0.750000 U\n0.375000 0.125000 0.250000 U\n0.875000 0.125000 0.750000 U\n0.630930 0.363981 0.733051 Si\n0.630930 0.897880 0.266949 Si\n0.647880 0.880930 0.766949 Si\n0.119070 0.352120 0.233051 Si\n0.119070 0.886019 0.766949 Si\n0.113981 0.880930 0.233051 Si\n0.102120 0.369070 0.733051 Si\n0.636019 0.369070 0.266949 Si\n0.739073 0.545741 0.806668 O\n0.739073 0.932405 0.193332 O\n0.682405 0.989073 0.693332 O\n0.010927 0.317595 0.306668 O\n0.010927 0.704259 0.693332 O\n0.295741 0.989073 0.306668 O\n0.067595 0.260927 0.806668 O\n0.454259 0.260927 0.193332 O\n",
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"density": 4.139891944181564,
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"formula_full": "U4 Si8 O8",
"formula_reduced": "U(SiO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 141
},
{
"id": "mp-1039409",
"created_at": "2022-09-04T14:42:15.245503Z",
"structure_string": "Ca1 Mg3\n1.0\n-2.737635 2.737635 3.491661\n2.737635 -2.737635 3.491661\n2.737635 2.737635 -3.491661\nCa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n",
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{
"id": "mp-1016353",
"created_at": "2022-09-04T14:46:39.698501Z",
"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.429959 0.000000 0.000000\n0.000000 6.450936 0.000000\n0.000000 0.000000 11.953362\nSr Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.670799 Sr\n0.500000 0.000000 0.170799 Sr\n0.500000 0.748410 0.918785 Mg\n0.500000 0.251590 0.918785 Mg\n0.000000 0.241624 0.575777 Mg\n0.000000 0.758376 0.575777 Mg\n0.000000 0.500000 0.843097 Mg\n0.000000 0.000000 0.835654 Mg\n0.500000 0.248410 0.418785 Mg\n0.500000 0.751590 0.418785 Mg\n0.000000 0.741624 0.075777 Mg\n0.000000 0.258376 0.075777 Mg\n0.000000 0.000000 0.343097 Mg\n0.000000 0.500000 0.335654 Mg\n0.500000 0.000000 0.661321 Sb\n0.500000 0.500000 0.161321 Sb\n",
"nsites": 16,
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"density": 2.817441589656105,
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"volume": 418.70616520499465,
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"spacegroup": 38
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{
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"structure_string": "Na1 Hg2\n1.0\n2.601532 -4.505986 0.000000\n2.601532 4.505986 0.000000\n0.000000 0.000000 3.348606\nNa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.500000 Hg\n0.333333 0.666667 0.500000 Hg\n",
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{
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"structure_string": "Cr6 Cl18\n1.0\n3.035115 -5.256973 0.000000\n3.035115 5.256973 0.000000\n0.000000 0.000000 19.682371\nCr Cl\n6 18\ndirect\n0.222280 0.777720 0.666667 Cr\n0.888902 0.111098 0.666667 Cr\n0.222280 0.444560 0.333333 Cr\n0.888902 0.777804 0.333333 Cr\n0.222196 0.111098 0.000000 Cr\n0.555440 0.777720 0.000000 Cr\n0.249521 0.444339 0.931995 Cl\n0.194942 0.083607 0.598714 Cl\n0.249521 0.805182 0.068005 Cl\n0.555661 0.472020 0.265338 Cl\n0.555661 0.083641 0.734662 Cl\n0.194818 0.444339 0.734672 Cl\n0.555661 0.750479 0.401338 Cl\n0.916393 0.111335 0.265380 Cl\n0.916393 0.805058 0.734620 Cl\n0.527980 0.083641 0.932004 Cl\n0.194942 0.111335 0.401286 Cl\n0.527980 0.444339 0.067996 Cl\n0.888665 0.083607 0.067953 Cl\n0.916359 0.472020 0.401329 Cl\n0.916359 0.444339 0.598671 Cl\n0.555661 0.805182 0.598662 Cl\n0.194818 0.750479 0.265328 Cl\n0.888665 0.805058 0.932047 Cl\n",
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{
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{
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"structure_string": "K4 Eu4 P4 S16\n1.0\n6.540614 0.000000 0.000000\n0.000000 6.645498 0.000000\n0.000000 0.000000 16.858939\nK Eu P S\n4 4 4 16\ndirect\n0.981448 0.750000 0.711720 K\n0.518552 0.750000 0.211720 K\n0.018552 0.250000 0.288280 K\n0.481448 0.250000 0.788280 K\n0.291956 0.250000 0.522032 Eu\n0.708044 0.750000 0.477968 Eu\n0.791956 0.750000 0.977968 Eu\n0.208044 0.250000 0.022032 Eu\n0.779145 0.250000 0.598079 P\n0.279145 0.750000 0.901921 P\n0.720855 0.250000 0.098079 P\n0.220855 0.750000 0.401921 P\n0.034687 0.250000 0.667702 S\n0.465313 0.250000 0.167702 S\n0.600428 0.001673 0.621386 S\n0.399572 0.501673 0.378614 S\n0.899572 0.001673 0.121386 S\n0.844242 0.250000 0.478021 S\n0.344242 0.750000 0.021979 S\n0.399572 0.998327 0.378614 S\n0.155758 0.750000 0.521979 S\n0.600428 0.498327 0.621386 S\n0.100428 0.998327 0.878614 S\n0.899572 0.498327 0.121386 S\n0.655758 0.250000 0.978021 S\n0.965313 0.750000 0.332298 S\n0.100428 0.501673 0.878614 S\n0.534687 0.750000 0.832298 S\n",
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{
"id": "mp-1188308",
"created_at": "2022-09-04T14:40:42.448569Z",
"structure_string": "Er10 Sb2 Au4\n1.0\n-4.023344 4.023344 6.467075\n4.023344 -4.023344 6.467075\n4.023344 4.023344 -6.467075\nEr Sb Au\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.013267 0.513267 0.813121 Er\n0.700146 0.200146 0.186879 Er\n0.513267 0.700146 0.500000 Er\n0.200146 0.013267 0.500000 Er\n0.986733 0.486733 0.186879 Er\n0.299854 0.799854 0.813121 Er\n0.486733 0.299854 0.500000 Er\n0.799854 0.986733 0.500000 Er\n0.750000 0.750000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.636332 0.136332 0.772663 Au\n0.363668 0.863668 0.227337 Au\n0.136332 0.363668 0.500000 Au\n0.863668 0.636332 0.500000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"Sb",
"Au"
],
"chemical_system": "Au-Er-Sb",
"density": 10.722838176673294,
"density_atomic": 0.03821006356725527,
"volume": 418.73785349343035,
"volume_molar": 15.760614345485598,
"formula_full": "Er10 Sb2 Au4",
"formula_reduced": "Er5SbAu2",
"formula_anonymous": "AB2C5",
"energy": -79.27936121,
"energy_per_atom": -4.954960075625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.27936121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.365000Z",
"spacegroup": 140
},
{
"id": "mp-1079491",
"created_at": "2022-09-04T14:44:58.342156Z",
"structure_string": "Li1 In2 Cu1 Se4\n1.0\n-2.975860 2.975860 5.910703\n2.975860 -2.975860 5.910703\n2.975860 2.975860 -5.910703\nLi In Cu Se\n1 2 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.637299 0.648644 0.528781 Se\n0.119863 0.108518 0.471219 Se\n0.891482 0.362701 0.011345 Se\n0.351356 0.880137 0.988655 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"In",
"Cu",
"Se"
],
"chemical_system": "Cu-In-Li-Se",
"density": 4.8851691107144495,
"density_atomic": 0.03820901714069589,
"volume": 209.37466071272772,
"volume_molar": 15.761045979866102,
"formula_full": "Li1 In2 Cu1 Se4",
"formula_reduced": "LiIn2CuSe4",
"formula_anonymous": "ABC2D4",
"energy": -32.56409284,
"energy_per_atom": -4.070511605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.67609284,
"band_gap": 0.9331,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.594000Z",
"spacegroup": 82
}
]
}