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{
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"structure_string": "Sr1 Ho2 Al2 O7\n1.0\n3.648199 0.007363 -9.418779\n-0.120577 3.646213 -9.418779\n-0.007109 -0.007363 10.100628\nSr Ho Al O\n1 2 2 7\ndirect\n0.500000 0.499999 -0.000001 Sr\n0.318034 0.318033 -0.000001 Ho\n0.681966 0.681965 -0.000002 Ho\n0.096882 0.096882 -0.000000 Al\n0.903118 0.903116 -0.000002 Al\n0.606408 0.106408 0.500000 O\n0.393591 0.893591 0.499999 O\n0.106408 0.606408 0.499999 O\n0.893592 0.393591 0.499999 O\n0.000000 0.000000 0.000000 O\n0.205174 0.205174 -0.000000 O\n0.794825 0.794824 -0.000002 O\n",
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{
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"updated_at": "2022-09-04T14:38:32.523649Z",
"structure_string": "Nd4 Be4 Si2 O14\n1.0\n7.511577 0.000000 0.000000\n0.000000 7.511577 -0.000000\n0.000000 -0.000000 4.895634\nNd Be Si O\n4 4 2 14\ndirect\n0.839615 0.660386 0.494269 Nd\n0.339615 0.839615 0.505730 Nd\n0.660386 0.160385 0.505730 Nd\n0.160385 0.339615 0.494269 Nd\n0.135467 0.635467 0.962966 Be\n0.635467 0.864534 0.037033 Be\n0.864534 0.364533 0.962966 Be\n0.364533 0.135467 0.037033 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.423059 0.335546 0.191124 O\n0.576942 0.664455 0.191124 O\n0.923059 0.164455 0.808875 O\n0.835546 0.923059 0.191124 O\n0.164455 0.076942 0.191124 O\n0.076942 0.835546 0.808875 O\n0.359057 0.140943 0.712405 O\n0.500000 0.000000 0.169797 O\n0.640944 0.859057 0.712405 O\n0.140943 0.640944 0.287594 O\n0.335546 0.576942 0.808875 O\n0.859057 0.359057 0.287594 O\n0.000000 0.500000 0.830202 O\n0.664455 0.423059 0.808875 O\n",
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{
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"updated_at": "2022-09-04T14:38:44.242410Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
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{
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"created_at": "2022-09-04T14:38:35.213445Z",
"updated_at": "2022-09-04T14:38:35.213471Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
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"structure_string": "Na4 Ca2 P4 O14\n1.0\n5.422774 -0.002673 -0.001068\n0.133083 7.075323 0.056314\n0.131904 3.160811 8.324604\nNa Ca P O\n4 2 4 14\ndirect\n0.237637 0.868550 0.552900 Na\n0.726172 0.213821 0.013019 Na\n0.762361 0.131450 0.447099 Na\n0.273826 0.786179 0.986980 Na\n0.236588 0.246447 0.717784 Ca\n0.763410 0.753553 0.282214 Ca\n0.244194 0.119809 0.171462 P\n0.755804 0.880191 0.828537 P\n0.290070 0.429734 0.311869 P\n0.709928 0.570267 0.688130 P\n0.285055 0.131145 -0.001793 O\n0.273342 0.356922 0.155638 O\n0.982074 0.059768 0.233267 O\n0.843897 0.365589 0.748316 O\n0.565792 0.447175 0.337364 O\n0.834829 0.733143 0.545650 O\n0.714943 0.868855 0.001792 O\n0.017924 0.940232 0.766732 O\n0.726656 0.643078 0.844360 O\n0.156101 0.634411 0.251683 O\n0.447429 0.000074 0.286539 O\n0.552570 -0.000073 0.713460 O\n0.434206 0.552826 0.662634 O\n0.165169 0.266857 0.454349 O\n",
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"structure_string": "Ho4 Be4 Si2 O14\n1.0\n7.300362 0.000000 0.000000\n0.000000 7.300362 -0.000000\n-0.000000 0.000000 4.764843\nHo Be Si O\n4 4 2 14\ndirect\n0.841489 0.658511 0.492466 Ho\n0.341489 0.841489 0.507533 Ho\n0.658511 0.158511 0.507533 Ho\n0.158511 0.341489 0.492466 Ho\n0.137517 0.637517 0.957813 Be\n0.637517 0.862483 0.042186 Be\n0.862483 0.362483 0.957813 Be\n0.362483 0.137517 0.042186 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.418037 0.337357 0.202488 O\n0.581963 0.662642 0.202488 O\n0.918036 0.162643 0.797511 O\n0.837357 0.918036 0.202488 O\n0.162643 0.081963 0.202488 O\n0.081963 0.837357 0.797511 O\n0.358303 0.141697 0.708147 O\n0.500000 0.000000 0.183112 O\n0.641697 0.858302 0.708147 O\n0.141697 0.641697 0.291852 O\n0.337357 0.581963 0.797511 O\n0.858302 0.358303 0.291852 O\n0.000000 0.500000 0.816887 O\n0.662642 0.418037 0.797511 O\n",
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"created_at": "2022-09-04T14:37:39.524162Z",
"updated_at": "2022-09-04T14:37:39.524177Z",
"structure_string": "Ba4 Si4 Cu2 O14\n1.0\n6.652038 0.137857 -1.528836\n-1.856503 6.389211 -1.528836\n0.021250 0.028922 8.601594\nBa Si Cu O\n4 4 2 14\ndirect\n0.186920 0.269881 0.971445 Ba\n0.269882 0.186920 0.471445 Ba\n0.730119 0.813080 0.528553 Ba\n0.813081 0.730119 0.028554 Ba\n0.385786 0.841399 0.140883 Si\n0.614215 0.158600 0.859115 Si\n0.158601 0.614215 0.359116 Si\n0.841400 0.385785 0.640883 Si\n0.739002 0.260999 0.249999 Cu\n0.260999 0.739001 0.749999 Cu\n0.031612 0.372564 0.257467 O\n0.968388 0.627435 0.742532 O\n0.308961 0.618447 0.538444 O\n0.670099 0.329902 0.749999 O\n0.016117 0.777636 0.364981 O\n0.381553 0.691039 0.961554 O\n0.627436 0.968388 0.242532 O\n0.691040 0.381553 0.461555 O\n0.329902 0.670098 0.249999 O\n0.983884 0.222364 0.635018 O\n0.777637 0.016117 0.864981 O\n0.372565 0.031612 0.757467 O\n0.222364 0.983883 0.135018 O\n0.618448 0.308961 0.038444 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Si",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Si",
"density": 4.565333495092592,
"density_atomic": 0.06515375241810809,
"volume": 368.35944376596973,
"volume_molar": 9.242968419308227,
"formula_full": "Ba4 Si4 Cu2 O14",
"formula_reduced": "Ba2CuSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.034236174166667,
"spacegroup": 15
}
]
}