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"id": "jvasp-112995",
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{
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"updated_at": "2022-09-04T14:38:45.721041Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n6.924392 -0.028976 2.990662\n5.870316 3.672523 2.990662\n-0.151325 -0.043093 14.447705\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.843146 0.843143 0.380182 Zr\n0.156856 0.156855 0.619817 Zr\n0.834305 0.834302 0.799844 Tl\n0.165697 0.165697 0.200155 Tl\n0.457177 0.457175 0.197613 Cu\n0.542825 0.542823 0.802386 Cu\n0.853070 0.853067 0.189526 Se\n0.146932 0.146932 0.810473 Se\n0.801261 0.801259 0.580787 Se\n0.198741 0.198740 0.419213 Se\n0.482091 0.482089 0.355064 Se\n0.517911 0.517910 0.644935 Se\n0.609941 0.609939 0.042507 Se\n0.390061 0.390060 0.957492 Se\n",
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{
"id": "jvasp-112992",
"created_at": "2022-09-04T14:38:44.704981Z",
"updated_at": "2022-09-04T14:38:44.705010Z",
"structure_string": "La4 Co2 Sn5\n1.0\n6.077268 0.008228 4.411073\n4.318125 4.276336 4.411073\n0.020306 0.008369 11.075118\nLa Co Sn\n4 2 5\ndirect\n0.937795 0.937798 0.720670 La\n0.062204 0.062204 0.279329 La\n0.332691 0.332692 0.282504 La\n0.667308 0.667310 0.717495 La\n0.773420 0.773422 0.140219 Co\n0.226579 0.226579 0.859780 Co\n0.653779 0.653781 0.023463 Sn\n0.346220 0.346221 0.976536 Sn\n0.627275 0.627276 0.443251 Sn\n0.372725 0.372725 0.556749 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Sm12 Rh4\n1.0\n6.383245 -0.000000 0.000000\n0.000000 7.218669 0.000000\n-0.000000 -0.000000 9.716702\nSm Rh\n12 4\ndirect\n0.331565 0.678082 0.063839 Sm\n0.168435 0.178082 0.436161 Sm\n0.668435 0.321919 0.563839 Sm\n0.831564 0.821919 0.936161 Sm\n0.668435 0.321919 0.936161 Sm\n0.831564 0.821919 0.563839 Sm\n0.331565 0.678082 0.436161 Sm\n0.168435 0.178082 0.063839 Sm\n0.857218 0.533789 0.250000 Sm\n0.642781 0.033789 0.250000 Sm\n0.142781 0.466211 0.750000 Sm\n0.357218 0.966211 0.750000 Sm\n0.065506 0.880859 0.250000 Rh\n0.434493 0.380859 0.250000 Rh\n0.934493 0.119142 0.750000 Rh\n0.565506 0.619142 0.750000 Rh\n",
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{
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"created_at": "2022-09-04T14:37:11.093307Z",
"updated_at": "2022-09-04T14:37:11.093333Z",
"structure_string": "Zn2 Cu2 F8\n1.0\n-4.956186 0.000615 0.152354\n-0.001135 -5.573983 -0.012007\n2.320807 2.775420 4.999144\nZn Cu F\n2 2 8\ndirect\n0.249485 0.201609 0.500844 Zn\n0.749511 0.798723 0.500865 Zn\n0.499505 0.000182 0.000867 Cu\n-0.000516 0.500159 0.000838 Cu\n0.330258 0.251413 0.231174 F\n0.177802 0.002887 0.716243 F\n0.668680 0.748892 0.770520 F\n0.168591 0.521095 0.770418 F\n0.821184 0.997481 0.285492 F\n0.321196 0.787417 0.285442 F\n0.830324 0.479247 0.231231 F\n0.677778 0.212866 0.716237 F\n",
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{
"id": "jvasp-112989",
"created_at": "2022-09-04T14:38:45.698886Z",
"updated_at": "2022-09-04T14:38:45.698907Z",
"structure_string": "Sr4 Lu8 Se16\n1.0\n4.066101 -0.000000 0.000000\n0.000000 12.470250 0.000000\n-0.000000 -0.000000 14.723941\nSr Lu Se\n4 8 16\ndirect\n0.250000 0.760692 0.333097 Sr\n0.250000 0.260692 0.166903 Sr\n0.750000 0.239308 0.666903 Sr\n0.750000 0.739308 0.833097 Sr\n0.750000 0.083243 0.402750 Lu\n0.750000 0.583243 0.097250 Lu\n0.250000 0.416757 0.902750 Lu\n0.250000 0.916757 0.597250 Lu\n0.750000 0.559949 0.610690 Lu\n0.250000 0.940051 0.110690 Lu\n0.250000 0.440051 0.389310 Lu\n0.750000 0.059949 0.889310 Lu\n0.250000 0.028336 0.284465 Se\n0.250000 0.908556 0.923891 Se\n0.250000 0.408556 0.576109 Se\n0.750000 0.471664 0.784465 Se\n0.750000 0.971664 0.715535 Se\n0.250000 0.528336 0.215535 Se\n0.750000 0.372232 0.030344 Se\n0.250000 0.704324 0.666976 Se\n0.250000 0.627768 0.969656 Se\n0.250000 0.127768 0.530344 Se\n0.750000 0.295676 0.333024 Se\n0.750000 0.795676 0.166976 Se\n0.750000 0.591444 0.423891 Se\n0.250000 0.204324 0.833024 Se\n0.750000 0.872232 0.469656 Se\n0.750000 0.091444 0.076109 Se\n",
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{
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"created_at": "2022-09-04T14:38:46.262482Z",
"updated_at": "2022-09-04T14:38:46.262508Z",
"structure_string": "Mg8 Si4 S16\n1.0\n5.943260 -0.000000 0.000000\n0.000000 7.427712 0.000000\n-0.000000 -0.000000 12.710147\nMg Si S\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.491886 0.750000 0.230501 Mg\n0.008114 0.750000 0.730501 Mg\n0.508114 0.250000 0.769499 Mg\n0.991886 0.250000 0.269499 Mg\n0.407250 0.250000 0.089617 Si\n0.092750 0.250000 0.589617 Si\n0.592750 0.750000 0.910383 Si\n0.907250 0.750000 0.410383 Si\n0.251930 0.022862 0.166753 S\n0.248070 0.477138 0.666753 S\n0.251930 0.477138 0.166753 S\n0.248070 0.022862 0.666753 S\n0.748070 0.977137 0.833248 S\n0.751930 0.522862 0.333248 S\n0.260145 0.250000 0.934062 S\n0.236487 0.750000 0.907589 S\n0.739855 0.750000 0.065939 S\n0.760145 0.750000 0.565939 S\n0.763513 0.250000 0.092411 S\n0.736487 0.250000 0.592412 S\n0.751930 0.977137 0.333248 S\n0.263513 0.750000 0.407589 S\n0.239855 0.250000 0.434062 S\n0.748070 0.522862 0.833248 S\n",
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{
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"created_at": "2022-09-04T14:38:45.339962Z",
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"structure_string": "K6 Lu2 P4 O16\n1.0\n5.598935 -0.000000 0.000000\n0.000000 7.340245 0.142924\n-0.000000 -0.047115 9.270666\nK Lu P O\n6 2 4 16\ndirect\n0.250000 0.204280 0.921064 K\n0.749999 0.795722 0.078936 K\n0.250000 0.634123 0.585099 K\n0.749999 0.365878 0.414901 K\n0.250000 0.497699 0.192454 K\n0.749999 0.502303 0.807546 K\n0.250000 0.990906 0.286179 Lu\n0.749999 0.009095 0.713821 Lu\n0.250000 0.773849 0.906680 P\n0.749999 0.226153 0.093320 P\n0.749999 0.816381 0.427208 P\n0.250000 0.183621 0.572792 P\n0.250000 0.834396 0.066997 O\n0.749999 0.165605 0.933003 O\n0.523755 0.147904 0.170412 O\n0.023756 0.852097 0.829588 O\n0.476244 0.852097 0.829588 O\n0.976243 0.147904 0.170412 O\n0.476053 0.231180 0.663471 O\n0.749999 0.019210 0.468386 O\n0.523946 0.768821 0.336529 O\n0.023946 0.231180 0.663471 O\n0.749999 0.708593 0.572894 O\n0.250000 0.291408 0.427106 O\n0.749999 0.434707 0.104318 O\n0.250000 0.980791 0.531614 O\n0.976053 0.768821 0.336529 O\n0.250000 0.565295 0.895682 O\n",
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{
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"created_at": "2022-09-04T14:38:46.217241Z",
"updated_at": "2022-09-04T14:38:46.217268Z",
"structure_string": "Mg4 B2 P4 O20\n1.0\n6.449753 0.026968 0.683877\n0.888793 6.388278 0.683877\n-0.043789 -0.038280 8.252881\nMg B P O\n4 2 4 20\ndirect\n0.918608 0.765144 0.331907 Mg\n0.539294 0.136044 0.343452 Mg\n0.234856 0.081391 0.668093 Mg\n0.863956 0.460706 0.656548 Mg\n0.725030 0.727545 0.976153 B\n0.272455 0.274969 0.023848 B\n0.323962 0.540751 0.741650 P\n0.459248 0.676038 0.258350 P\n0.025456 0.245944 0.322684 P\n0.754055 0.974545 0.677317 P\n0.460489 0.185314 0.097786 O\n0.301292 0.478278 0.931573 O\n0.521722 0.698708 0.068428 O\n0.183427 0.410960 0.666734 O\n0.258229 0.773933 0.711208 O\n0.515795 0.446747 0.320735 O\n0.814685 0.539511 0.902214 O\n0.249559 0.117536 0.919892 O\n0.882464 0.750442 0.080109 O\n0.857269 0.780392 0.589646 O\n0.090673 0.318868 0.141004 O\n0.681131 0.909328 0.858996 O\n0.923488 0.446646 0.402401 O\n0.907442 0.133423 0.679897 O\n0.219609 0.142730 0.410355 O\n0.866576 0.092558 0.320104 O\n0.589039 0.816574 0.333267 O\n0.553253 0.484205 0.679265 O\n0.553354 0.076511 0.597600 O\n0.226067 0.741770 0.288793 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mg",
"B",
"P",
"O"
],
"chemical_system": "B-Mg-O-P",
"density": 2.7468586968259414,
"density_atomic": 0.08818855559011406,
"volume": 340.1801945757574,
"volume_molar": 6.828710051664665,
"formula_full": "Mg4 B2 P4 O20",
"formula_reduced": "Mg2B(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 2.573071778888889,
"spacegroup": 5
}
]
}