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{
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{
"id": "mp-554838",
"created_at": "2022-09-04T14:41:03.658394Z",
"structure_string": "Rb4 Cr4 Cd2 H8 O20\n1.0\n6.898467 0.000000 0.000000\n2.891291 7.374991 0.000000\n2.921477 2.567349 10.946729\nRb Cr Cd H O\n4 4 2 8 20\ndirect\n0.199829 0.245784 0.597649 Rb\n0.733886 0.266851 0.079025 Rb\n0.266114 0.733149 0.920975 Rb\n0.800171 0.754216 0.402351 Rb\n0.732512 0.771739 0.086043 Cr\n0.731422 0.229342 0.424005 Cr\n0.267488 0.228261 0.913957 Cr\n0.268578 0.770658 0.575995 Cr\n0.750143 0.970198 0.746810 Cd\n0.249857 0.029802 0.253190 Cd\n0.636581 0.310452 0.800819 H\n0.657755 0.656025 0.712242 H\n0.311859 0.633211 0.341262 H\n0.846276 0.570025 0.793692 H\n0.342245 0.343975 0.287758 H\n0.153724 0.429975 0.206308 H\n0.688141 0.366789 0.658738 H\n0.363419 0.689548 0.199181 H\n0.748531 0.277277 0.730017 O\n0.843543 0.355402 0.457592 O\n0.567609 0.666018 0.080412 O\n0.891977 0.119342 0.314585 O\n0.389538 0.082855 0.818869 O\n0.191881 0.107319 0.052885 O\n0.432391 0.333982 0.919588 O\n0.610462 0.917145 0.181131 O\n0.944982 0.615908 0.139222 O\n0.719024 0.677331 0.773677 O\n0.496215 0.637379 0.624874 O\n0.503785 0.362621 0.375126 O\n0.055018 0.384092 0.860778 O\n0.679369 0.069244 0.549444 O\n0.280976 0.322669 0.226323 O\n0.156457 0.644598 0.542408 O\n0.808119 0.892681 0.947115 O\n0.251469 0.722723 0.269983 O\n0.320631 0.930756 0.450556 O\n0.108023 0.880658 0.685415 O\n",
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{
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"structure_string": "Ca4 Sb4 O10\n1.0\n4.271863 0.000000 0.000000\n0.000000 6.402259 0.000000\n0.000000 0.000000 10.300641\nCa Sb O\n4 4 10\ndirect\n0.000000 0.160359 0.360702 Ca\n0.000000 0.839641 0.639298 Ca\n0.000000 0.660359 0.139298 Ca\n0.000000 0.339641 0.860702 Ca\n0.500000 0.218924 0.107692 Sb\n0.500000 0.781076 0.892308 Sb\n0.500000 0.281076 0.607692 Sb\n0.500000 0.718924 0.392308 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.181716 0.790904 O\n0.500000 0.681716 0.709096 O\n0.500000 0.318284 0.290904 O\n0.000000 0.213489 0.621745 O\n0.000000 0.786511 0.378255 O\n0.500000 0.818284 0.209096 O\n0.000000 0.286511 0.121745 O\n0.500000 0.000000 0.500000 O\n0.000000 0.713489 0.878255 O\n",
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{
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"structure_string": "Cl8 O4\n1.0\n-3.965482 3.965482 4.889198\n3.965482 -3.965482 4.889198\n3.965482 3.965482 -4.889198\nCl O\n8 4\ndirect\n0.498341 0.317052 0.181289 Cl\n0.067052 0.385764 0.318711 Cl\n0.067052 0.748341 0.681289 Cl\n0.614236 0.932948 0.681289 Cl\n0.251659 0.932948 0.318711 Cl\n0.135764 0.317052 0.818711 Cl\n0.682948 0.501659 0.818711 Cl\n0.682948 0.864236 0.181289 Cl\n0.219455 0.219455 0.000000 O\n0.969455 0.469455 0.500000 O\n0.530545 0.030545 0.500000 O\n0.780545 0.780545 0.000000 O\n",
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{
"id": "mp-561443",
"created_at": "2022-09-04T14:41:06.271540Z",
"structure_string": "Ba3 P2 S8\n1.0\n3.366562 -5.831056 0.000000\n3.366562 5.831056 0.000000\n0.000000 0.000000 8.787903\nBa P S\n3 2 8\ndirect\n0.333333 0.666667 0.364854 Ba\n0.666667 0.333333 0.635146 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.218463 P\n0.333333 0.666667 0.781537 P\n0.829413 0.658825 0.308223 S\n0.170587 0.341175 0.691777 S\n0.658825 0.829413 0.691777 S\n0.333333 0.666667 0.011459 S\n0.666667 0.333333 0.988541 S\n0.341175 0.170587 0.308223 S\n0.829413 0.170587 0.308223 S\n0.170587 0.829413 0.691777 S\n",
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{
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"structure_string": "Na8 Yb4 C8 O24 F4\n1.0\n3.084627 8.806244 0.000000\n-3.084627 8.806244 0.000000\n0.000000 0.918449 11.466681\nNa Yb C O F\n8 4 8 24 4\ndirect\n0.833914 0.648021 0.859322 Na\n0.351979 0.166086 0.640678 Na\n0.166086 0.351979 0.140678 Na\n0.478206 0.304944 0.882462 Na\n0.521794 0.695056 0.117538 Na\n0.695056 0.521794 0.617538 Na\n0.648021 0.833914 0.359322 Na\n0.304944 0.478206 0.382462 Na\n0.783076 0.110916 0.132337 Yb\n0.216924 0.889084 0.867663 Yb\n0.110916 0.783076 0.632337 Yb\n0.889084 0.216924 0.367663 Yb\n0.877919 0.703348 0.581938 C\n0.363548 0.770318 0.383937 C\n0.770318 0.363548 0.883937 C\n0.636452 0.229682 0.616063 C\n0.703348 0.877919 0.081938 C\n0.122081 0.296652 0.418062 C\n0.296652 0.122081 0.918062 C\n0.229682 0.636452 0.116063 C\n0.220941 0.309994 0.924213 O\n0.746703 0.941277 0.998892 O\n0.253297 0.058723 0.001108 O\n0.415205 0.995548 0.827573 O\n0.058723 0.253297 0.501108 O\n0.995548 0.415205 0.327573 O\n0.602944 0.573687 0.916522 O\n0.941277 0.746703 0.498892 O\n0.584795 0.004452 0.172427 O\n0.426313 0.397056 0.583478 O\n0.309994 0.220941 0.424213 O\n0.004452 0.584795 0.672427 O\n0.697489 0.090693 0.699373 O\n0.779059 0.690006 0.075787 O\n0.210179 0.803649 0.433423 O\n0.690006 0.779059 0.575787 O\n0.302511 0.909307 0.300627 O\n0.090693 0.697489 0.199373 O\n0.196351 0.789821 0.066577 O\n0.573687 0.602944 0.416522 O\n0.803649 0.210179 0.933423 O\n0.397056 0.426313 0.083478 O\n0.909307 0.302511 0.800627 O\n0.789821 0.196351 0.566577 O\n0.680966 0.196095 0.318962 F\n0.803905 0.319034 0.181038 F\n0.319034 0.803905 0.681038 F\n0.196095 0.680966 0.818962 F\n",
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{
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{
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{
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{
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"structure_string": "Ba1 Sr1 Mg14\n1.0\n6.764228 0.033824 0.000000\n-3.352822 5.807257 0.000000\n0.000000 0.000000 10.823431\nBa Sr Mg\n1 1 14\ndirect\n0.167581 0.833790 0.125000 Ba\n0.175329 0.337664 0.125000 Sr\n0.162564 0.331282 0.625000 Mg\n0.162463 0.831231 0.625000 Mg\n0.666002 0.333046 0.125000 Mg\n0.669850 0.334378 0.625000 Mg\n0.666002 0.832955 0.125000 Mg\n0.669850 0.835472 0.625000 Mg\n0.343503 0.173739 0.397038 Mg\n0.343503 0.173739 0.852962 Mg\n0.343503 0.669765 0.397038 Mg\n0.343503 0.669765 0.852962 Mg\n0.823612 0.161806 0.381450 Mg\n0.823612 0.161806 0.868550 Mg\n0.819561 0.659781 0.385983 Mg\n0.819561 0.659781 0.864017 Mg\n",
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"chemical_system": "Ba-Mg-Sr",
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"formula_full": "Ba1 Sr1 Mg14",
"formula_reduced": "BaSrMg14",
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"updated_at": "2021-11-28T01:35:08.829000Z",
"spacegroup": 38
},
{
"id": "mp-1194043",
"created_at": "2022-09-04T14:41:02.973734Z",
"structure_string": "Er6 B6 O18\n1.0\n3.267627 5.650225 0.000000\n-3.267627 5.650225 0.000000\n0.000000 3.706089 8.824519\nEr B O\n6 6 18\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.170304 0.658676 0.999361 Er\n0.341324 0.829696 0.500639 Er\n0.829696 0.341324 0.000639 Er\n0.658676 0.170304 0.499361 Er\n0.917802 0.841005 0.746813 B\n0.158995 0.082198 0.753187 B\n0.082198 0.158995 0.253187 B\n0.841005 0.917802 0.246813 B\n0.674552 0.325448 0.750000 B\n0.325448 0.674552 0.250000 B\n0.966386 0.782084 0.601790 O\n0.217916 0.033614 0.898210 O\n0.033614 0.217916 0.398210 O\n0.782084 0.966386 0.101790 O\n0.870158 0.683540 0.888756 O\n0.316460 0.129842 0.611244 O\n0.129842 0.316460 0.111244 O\n0.683540 0.870158 0.388756 O\n0.517046 0.386035 0.892374 O\n0.613965 0.482954 0.607626 O\n0.482954 0.613965 0.107626 O\n0.386035 0.517046 0.392374 O\n0.916733 0.301582 0.751812 O\n0.698418 0.083267 0.748188 O\n0.083267 0.698418 0.248188 O\n0.301582 0.916733 0.251812 O\n0.136379 0.863621 0.750000 O\n0.863621 0.136379 0.250000 O\n",
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"density_atomic": 0.09206657735482551,
"volume": 325.85114883091285,
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"formula_full": "Er6 B6 O18",
"formula_reduced": "ErBO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:11.180000Z",
"spacegroup": 15
},
{
"id": "mp-1219938",
"created_at": "2022-09-04T14:41:02.979649Z",
"structure_string": "Pr2 Cu1 Si3 Rh2\n1.0\n2.117097 -8.605302 0.000000\n2.117097 8.605302 0.000000\n0.000000 0.000000 4.113668\nPr Cu Si Rh\n2 1 3 2\ndirect\n0.896361 0.103639 0.000000 Pr\n0.106282 0.893718 0.500000 Pr\n0.667812 0.332188 0.000000 Cu\n0.318637 0.681363 0.500000 Si\n0.535157 0.464843 0.000000 Si\n0.463635 0.536365 0.500000 Si\n0.255812 0.744188 0.000000 Rh\n0.756304 0.243696 0.500000 Rh\n",
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"elements": [
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"volume": 149.88773852535493,
"volume_molar": 11.283063244972029,
"formula_full": "Pr2 Cu1 Si3 Rh2",
"formula_reduced": "Pr2CuSi3Rh2",
"formula_anonymous": "AB2C2D3",
"energy": -50.23120214,
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"updated_at": "2021-11-28T01:35:13.103000Z",
"spacegroup": 38
}
]
}