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{
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{
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{
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{
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"structure_string": "Rb2 U1 Br6\n1.0\n0.000000 5.605390 5.605390\n5.605390 0.000000 5.605390\n5.605390 5.605390 0.000000\nRb U Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.751908 0.248092 0.751908 Br\n0.248092 0.751908 0.248092 Br\n0.751908 0.751908 0.248092 Br\n0.248092 0.248092 0.751908 Br\n0.751908 0.248092 0.248092 Br\n0.248092 0.751908 0.751908 Br\n",
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{
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"structure_string": "U4 Si8 Mo6\n1.0\n6.905385 0.000000 0.000000\n0.000000 6.744336 0.000000\n0.000000 2.339617 6.486732\nU Si Mo\n4 8 6\ndirect\n0.664175 0.443439 0.185958 U\n0.164175 0.056561 0.814042 U\n0.335825 0.556561 0.814042 U\n0.835825 0.943439 0.185958 U\n0.866984 0.133268 0.501910 Si\n0.366984 0.366732 0.498090 Si\n0.133016 0.866732 0.498090 Si\n0.633016 0.633268 0.501910 Si\n0.544156 0.871636 0.909447 Si\n0.044156 0.628364 0.090553 Si\n0.955844 0.371636 0.909447 Si\n0.455844 0.128364 0.090553 Si\n0.663721 0.253998 0.756079 Mo\n0.163721 0.246002 0.243921 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.336279 0.746002 0.243921 Mo\n0.836279 0.753998 0.756079 Mo\n",
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{
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"structure_string": "U6 Nb2 Sb10\n1.0\n4.579673 -7.932226 0.000000\n4.579673 7.932226 0.000000\n0.000000 0.000000 6.110116\nU Nb Sb\n6 2 10\ndirect\n0.000000 0.614141 0.250000 U\n0.000000 0.385859 0.750000 U\n0.385859 0.000000 0.750000 U\n0.385859 0.385859 0.250000 U\n0.614141 0.000000 0.250000 U\n0.614141 0.614141 0.750000 U\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.000000 Sb\n0.732465 0.000000 0.750000 Sb\n0.333333 0.666667 0.500000 Sb\n0.267535 0.267535 0.750000 Sb\n0.000000 0.732465 0.750000 Sb\n0.267535 0.000000 0.250000 Sb\n0.666667 0.333333 0.500000 Sb\n0.732465 0.732465 0.250000 Sb\n0.333333 0.666667 0.000000 Sb\n0.000000 0.267535 0.250000 Sb\n",
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{
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"energy_uncorrected": -39.09031351,
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"updated_at": "2021-11-28T01:37:46.643000Z",
"spacegroup": 225
},
{
"id": "mp-891955",
"created_at": "2022-09-04T14:46:38.792621Z",
"structure_string": "Ca10 V6 O25\n1.0\n5.012590 -8.682061 0.000000\n5.012590 8.682061 0.000000\n0.000000 0.000000 6.804072\nCa V O\n10 6 25\ndirect\n0.772942 0.754647 0.272155 Ca\n0.227058 0.245353 0.727845 Ca\n0.245353 0.018295 0.272155 Ca\n0.754647 0.981705 0.727845 Ca\n0.981705 0.227058 0.272155 Ca\n0.018295 0.772942 0.727845 Ca\n0.333333 0.666667 0.013453 Ca\n0.666667 0.333333 0.986547 Ca\n0.333333 0.666667 0.508173 Ca\n0.666667 0.333333 0.491827 Ca\n0.026551 0.402029 0.758852 V\n0.973449 0.597971 0.241148 V\n0.597971 0.624522 0.758852 V\n0.402029 0.375478 0.241148 V\n0.375478 0.973449 0.758852 V\n0.624522 0.026551 0.241148 V\n0.759656 0.073840 0.054738 O\n0.240344 0.926160 0.945262 O\n0.926160 0.685816 0.054738 O\n0.073840 0.314184 0.945262 O\n0.314184 0.240344 0.054738 O\n0.685816 0.759656 0.945262 O\n0.528066 0.133206 0.224595 O\n0.471934 0.866794 0.775405 O\n0.866794 0.394860 0.224595 O\n0.133206 0.605140 0.775405 O\n0.605140 0.471934 0.224595 O\n0.394860 0.528066 0.775405 O\n0.902068 0.642371 0.447381 O\n0.097932 0.357629 0.552619 O\n0.357629 0.259697 0.447381 O\n0.642371 0.740303 0.552619 O\n0.740303 0.097932 0.447381 O\n0.259697 0.902068 0.552619 O\n0.168243 0.668635 0.256296 O\n0.831757 0.331365 0.743704 O\n0.331365 0.499608 0.256296 O\n0.668635 0.500392 0.743704 O\n0.500392 0.831757 0.256296 O\n0.499608 0.168243 0.743704 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.1022932466026014,
"density_atomic": 0.06923089469837464,
"volume": 592.2211489339971,
"volume_molar": 8.698631999827938,
"formula_full": "Ca10 V6 O25",
"formula_reduced": "Ca10V6O25",
"formula_anonymous": "A6B10C25",
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"updated_at": "2021-11-28T01:37:45.304000Z",
"spacegroup": 147
}
]
}