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{
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{
"id": "mp-1185004",
"created_at": "2022-09-04T14:42:48.746960Z",
"structure_string": "La1 Pm1 Ir2\n1.0\n0.000000 3.565816 3.565816\n3.565816 0.000000 3.565816\n3.565816 3.565816 0.000000\nLa Pm Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Li2 La3 Nd1 Sb2 O12\n1.0\n5.651008 0.000000 0.000000\n-0.016476 5.785009 0.000000\n-0.053800 -0.001015 8.071922\nLi La Nd Sb O\n2 3 1 2 12\ndirect\n0.501010 0.999957 0.498559 Li\n0.999206 0.498997 0.001274 Li\n0.513938 0.545853 0.748616 La\n0.987302 0.043840 0.750695 La\n0.487247 0.454070 0.251219 La\n0.016585 0.946786 0.247924 Nd\n0.998846 0.499552 0.498262 Sb\n0.501333 0.000315 0.001615 Sb\n0.902867 0.537163 0.260074 O\n0.403860 0.968530 0.762352 O\n0.096991 0.467842 0.737836 O\n0.605953 0.032507 0.239247 O\n0.714128 0.303888 0.548321 O\n0.216287 0.194941 0.052873 O\n0.280377 0.699933 0.448941 O\n0.783340 0.803234 0.952447 O\n0.805937 0.781979 0.552846 O\n0.302716 0.720616 0.056797 O\n0.189658 0.215524 0.443583 O\n0.692418 0.284474 0.946517 O\n",
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},
{
"id": "mp-1213600",
"created_at": "2022-09-04T14:40:21.191250Z",
"structure_string": "Cs4 La8 Br28\n1.0\n7.778423 0.000000 0.000000\n0.000000 14.039413 0.000000\n0.000000 0.000000 15.006901\nCs La Br\n4 8 28\ndirect\n0.250000 0.805450 0.041809 Cs\n0.750000 0.194550 0.958191 Cs\n0.750000 0.305450 0.458191 Cs\n0.250000 0.694550 0.541809 Cs\n0.250000 0.460622 0.237593 La\n0.750000 0.539378 0.762407 La\n0.750000 0.960622 0.262407 La\n0.250000 0.039378 0.737593 La\n0.250000 0.157033 0.250017 La\n0.750000 0.842967 0.749983 La\n0.750000 0.657033 0.249983 La\n0.250000 0.342967 0.750017 La\n0.010504 0.306279 0.175256 Br\n0.989496 0.693721 0.824744 Br\n0.989496 0.806279 0.324744 Br\n0.510504 0.693721 0.824744 Br\n0.010504 0.193721 0.675256 Br\n0.489496 0.306279 0.175256 Br\n0.489496 0.193721 0.675256 Br\n0.510504 0.806279 0.324744 Br\n0.009931 0.577325 0.123122 Br\n0.990069 0.422675 0.876878 Br\n0.990069 0.077325 0.376878 Br\n0.509931 0.422675 0.876878 Br\n0.009931 0.922675 0.623122 Br\n0.490069 0.577325 0.123122 Br\n0.490069 0.922675 0.623122 Br\n0.509931 0.077325 0.376878 Br\n0.010452 0.039681 0.133329 Br\n0.989548 0.960319 0.866671 Br\n0.989548 0.539681 0.366671 Br\n0.510452 0.960319 0.866671 Br\n0.010452 0.460319 0.633329 Br\n0.489548 0.039681 0.133329 Br\n0.489548 0.460319 0.633329 Br\n0.510452 0.539681 0.366671 Br\n0.250000 0.312652 0.389940 Br\n0.750000 0.687348 0.610060 Br\n0.750000 0.812652 0.110060 Br\n0.250000 0.187348 0.889940 Br\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Br-Cs-La",
"density": 3.9315986171789894,
"density_atomic": 0.02440779049944361,
"volume": 1638.8210149915792,
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"formula_full": "Cs4 La8 Br28",
"formula_reduced": "CsLa2Br7",
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"spacegroup": 62
},
{
"id": "mp-1200438",
"created_at": "2022-09-04T14:42:06.671113Z",
"structure_string": "Er4 Sb4 Mo8 O36\n1.0\n7.129682 6.510636 0.000000\n-7.129682 6.510636 0.000000\n0.000000 5.989475 8.978841\nEr Sb Mo O\n4 4 8 36\ndirect\n0.671112 0.328888 0.750000 Er\n0.328888 0.671112 0.250000 Er\n0.126080 0.873920 0.750000 Er\n0.873920 0.126080 0.250000 Er\n0.652437 0.617368 0.965662 Sb\n0.382632 0.347563 0.534338 Sb\n0.347563 0.382632 0.034338 Sb\n0.617368 0.652437 0.465662 Sb\n0.045664 0.259454 0.474252 Mo\n0.740546 0.954336 0.025748 Mo\n0.954336 0.740546 0.525748 Mo\n0.259454 0.045664 0.974252 Mo\n0.058488 0.433900 0.806431 Mo\n0.566100 0.941512 0.693569 Mo\n0.941512 0.566100 0.193569 Mo\n0.433900 0.058488 0.306431 Mo\n0.066583 0.094430 0.602458 O\n0.905570 0.933417 0.897542 O\n0.933417 0.905570 0.397542 O\n0.094430 0.066583 0.102458 O\n0.867994 0.297910 0.568791 O\n0.702090 0.132006 0.931209 O\n0.132006 0.702090 0.431209 O\n0.297910 0.867994 0.068791 O\n0.042226 0.220577 0.324657 O\n0.779423 0.957774 0.175343 O\n0.957774 0.779423 0.675343 O\n0.220577 0.042226 0.824657 O\n0.778155 0.594104 0.579722 O\n0.405896 0.221845 0.920278 O\n0.221845 0.405896 0.420278 O\n0.594104 0.778155 0.079722 O\n0.978081 0.304914 0.999428 O\n0.695086 0.021919 0.500572 O\n0.021919 0.695086 0.000572 O\n0.304914 0.978081 0.499428 O\n0.147185 0.621716 0.771332 O\n0.378284 0.852815 0.728668 O\n0.852815 0.378284 0.228668 O\n0.621716 0.147185 0.271332 O\n0.906979 0.444567 0.749471 O\n0.555433 0.093021 0.750529 O\n0.093021 0.555433 0.250529 O\n0.444567 0.906979 0.249471 O\n0.208784 0.361851 0.702332 O\n0.638149 0.791216 0.797668 O\n0.791216 0.638149 0.297668 O\n0.361851 0.208784 0.202332 O\n0.577099 0.458572 0.898443 O\n0.541428 0.422901 0.601557 O\n0.422901 0.541428 0.101557 O\n0.458572 0.577099 0.398443 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "Er-Mo-O-Sb",
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"density_atomic": 0.062382028379511206,
"volume": 833.5734080919837,
"volume_molar": 9.653646917928555,
"formula_full": "Er4 Sb4 Mo8 O36",
"formula_reduced": "ErSbMo2O9",
"formula_anonymous": "ABC2D9",
"energy": -423.29765046000006,
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"updated_at": "2021-11-28T01:35:33.313000Z",
"spacegroup": 15
},
{
"id": "mp-7883",
"created_at": "2022-09-04T14:43:14.651562Z",
"structure_string": "Ca1 Ge2 Au2\n1.0\n-2.259396 2.259396 5.211582\n2.259396 -2.259396 5.211582\n2.259396 2.259396 -5.211582\nCa Ge Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.381237 0.381237 0.000000 Ge\n0.618763 0.618763 0.000000 Ge\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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"formula_full": "Ca1 Ge2 Au2",
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{
"id": "mp-1223125",
"created_at": "2022-09-04T14:47:05.290871Z",
"structure_string": "La2 Si3\n1.0\n-2.000108 2.161624 7.211596\n2.000108 -2.161624 7.211596\n2.000108 2.161624 -7.211596\nLa Si\n2 3\ndirect\n0.625770 0.625770 0.000000 La\n0.875515 0.375515 0.500000 La\n0.460134 0.960134 0.500000 Si\n0.205090 0.205090 0.000000 Si\n0.297492 0.797492 0.500000 Si\n",
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{
"id": "mp-1256614",
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"structure_string": "Si36 O72\n1.0\n18.193484 -0.000082 0.000000\n-9.096812 15.756140 0.000000\n0.000000 0.000000 7.613508\nSi O\n36 72\ndirect\n0.094016 0.358952 0.045964 Si\n0.643939 0.740852 0.045963 Si\n0.262042 0.908880 0.045963 Si\n0.905985 0.646839 0.545967 Si\n0.356059 0.264936 0.545959 Si\n0.737957 0.096913 0.545963 Si\n0.643941 0.908877 0.045959 Si\n0.262043 0.358956 0.045963 Si\n0.094015 0.740854 0.045968 Si\n0.356061 0.096913 0.545962 Si\n0.737958 0.646838 0.545963 Si\n0.905984 0.264936 0.545964 Si\n0.905985 0.646839 0.954033 Si\n0.356059 0.264936 0.954041 Si\n0.737957 0.096913 0.954037 Si\n0.094016 0.358952 0.454036 Si\n0.643939 0.740852 0.454037 Si\n0.262042 0.908880 0.454037 Si\n0.356061 0.096913 0.954038 Si\n0.737958 0.646838 0.954037 Si\n0.905984 0.264936 0.954036 Si\n0.643941 0.908877 0.454041 Si\n0.262043 0.358956 0.454037 Si\n0.094015 0.740854 0.454032 Si\n0.492585 0.163318 0.250000 Si\n0.839584 0.335056 0.250000 Si\n0.667838 0.510313 0.250000 Si\n0.507416 0.842477 0.750000 Si\n0.160414 0.670729 0.750000 Si\n0.332163 0.495475 0.750000 Si\n0.839586 0.510315 0.250000 Si\n0.667837 0.163312 0.250000 Si\n0.492584 0.335061 0.250000 Si\n0.160416 0.495472 0.750000 Si\n0.332163 0.842476 0.750000 Si\n0.507415 0.670733 0.750000 Si\n-0.000000 0.279855 -0.000000 O\n0.723041 0.725940 0.000001 O\n0.276959 0.002898 -0.000001 O\n0.000000 0.725939 0.500000 O\n0.276959 0.279853 0.500001 O\n0.723041 0.002894 0.499999 O\n0.723041 0.002894 0.000001 O\n0.276959 0.279853 -0.000001 O\n0.000000 0.725939 0.000000 O\n0.276959 0.002898 0.500001 O\n0.723041 0.725940 0.499999 O\n-0.000000 0.279855 0.500000 O\n0.114306 0.440972 0.925818 O\n0.561919 0.679124 0.925823 O\n0.323775 0.888591 0.925821 O\n0.885695 0.564820 0.425817 O\n0.438081 0.326670 0.425823 O\n0.676224 0.117202 0.425820 O\n0.561919 0.888589 0.925823 O\n0.323776 0.440977 0.925820 O\n0.114305 0.679124 0.925817 O\n0.438081 0.117205 0.425823 O\n0.676225 0.564816 0.425820 O\n0.885694 0.326666 0.425818 O\n0.885695 0.564820 0.074183 O\n0.438081 0.326670 0.074177 O\n0.676224 0.117201 0.074180 O\n0.114306 0.440972 0.574182 O\n0.561919 0.679124 0.574177 O\n0.323775 0.888591 0.574179 O\n0.438081 0.117205 0.074177 O\n0.676225 0.564816 0.074180 O\n0.885694 0.326666 0.074182 O\n0.561919 0.888589 0.574177 O\n0.323776 0.440977 0.574180 O\n0.114305 0.679125 0.574183 O\n0.162353 0.327600 0.005899 O\n0.675298 0.840543 0.005895 O\n0.162352 0.840543 0.005897 O\n0.837648 0.678191 0.505897 O\n0.324702 0.165245 0.505896 O\n0.837647 0.165248 0.505899 O\n0.837648 0.678191 0.994103 O\n0.324702 0.165245 0.994104 O\n0.837647 0.165248 0.994101 O\n0.162353 0.327600 0.494101 O\n0.675298 0.840543 0.494105 O\n0.162352 0.840543 0.494103 O\n0.099616 0.388241 0.250000 O\n0.614657 0.717169 0.250000 O\n0.285728 0.903282 0.250000 O\n0.900384 0.617552 0.750000 O\n0.385344 0.288625 0.750000 O\n0.714272 0.102514 0.750000 O\n0.614656 0.903280 0.250000 O\n0.285728 0.388243 0.250000 O\n0.099617 0.717169 0.250000 O\n0.385344 0.102513 0.750000 O\n0.714272 0.617554 0.750000 O\n0.900384 0.288625 0.750000 O\n0.522268 0.264031 0.250000 O\n0.738869 0.264029 0.250000 O\n0.738867 0.480631 0.250000 O\n0.477732 0.741763 0.750000 O\n0.261133 0.741764 0.750000 O\n0.261131 0.525160 0.750000 O\n0.574837 0.152565 0.250000 O\n0.850333 0.428062 0.250000 O\n0.574834 0.428063 0.250000 O\n0.425166 0.853230 0.750000 O\n0.149667 0.577729 0.750000 O\n0.425163 0.577728 0.750000 O\n",
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{
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"structure_string": "Sm2 Cu1 Ge4\n1.0\n0.000000 0.000000 4.110447\n4.146210 0.000000 0.000000\n2.073104 8.565916 0.000000\nSm Cu Ge\n2 1 4\ndirect\n0.250000 0.892543 0.214915 Sm\n0.750000 0.104039 0.791922 Sm\n0.250000 0.678714 0.642572 Cu\n0.250000 0.539728 0.920545 Ge\n0.750000 0.452137 0.095726 Ge\n0.250000 0.258131 0.483739 Ge\n0.750000 0.756709 0.486581 Ge\n",
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{
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{
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{
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{
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"structure_string": "Ba3 La3 Cu6 O14\n1.0\n0.000000 3.981391 11.795775\n3.882851 0.000000 11.795775\n3.882851 3.981391 0.000000\nBa La Cu O\n3 3 6 14\ndirect\n0.411105 0.411105 0.588895 Ba\n0.908715 0.908715 0.091285 Ba\n0.090386 0.090386 0.909614 Ba\n0.749313 0.749313 0.250687 La\n0.248502 0.248502 0.751498 La\n0.591657 0.591657 0.408343 La\n0.325177 0.325177 0.174823 Cu\n0.825177 0.825177 0.674823 Cu\n0.172993 0.172993 0.327007 Cu\n0.672993 0.672993 0.827007 Cu\n0.002068 0.002068 0.497932 Cu\n0.502068 0.502068 0.997932 Cu\n0.422814 0.422814 0.077186 O\n0.922814 0.922814 0.577186 O\n0.081475 0.081475 0.418525 O\n0.581475 0.581475 0.918525 O\n0.065785 0.564466 0.934215 O\n0.564466 0.065785 0.435534 O\n0.064052 0.561297 0.438703 O\n0.561297 0.064052 0.935948 O\n0.924891 0.433885 0.075109 O\n0.433885 0.924891 0.566115 O\n0.921912 0.436151 0.563849 O\n0.436151 0.921912 0.078088 O\n0.297193 0.721634 0.702807 O\n0.721634 0.297193 0.278366 O\n",
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}
]
}