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{
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"structure_string": "Sr6 Mg2 Pt2 O12\n1.0\n6.716036 0.007834 -0.260179\n-0.270756 6.710580 -0.260179\n0.007515 0.007834 6.721069\nSr Mg Pt O\n6 2 2 12\ndirect\n0.884043 0.249999 0.615958 Sr\n0.384043 0.115957 0.750000 Sr\n0.750000 0.384042 0.115958 Sr\n0.115958 0.750000 0.384042 Sr\n0.615958 0.884042 0.250000 Sr\n0.250000 0.615957 0.884042 Sr\n0.750001 0.749999 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.499999 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.094989 0.289463 0.964754 O\n0.789464 0.594988 0.464753 O\n0.535247 0.210536 0.405011 O\n0.405011 0.535246 0.210536 O\n0.210536 0.405011 0.535246 O\n0.710537 0.035246 0.905011 O\n0.905011 0.710536 0.035246 O\n0.035246 0.905011 0.710536 O\n0.464754 0.789463 0.594989 O\n0.594989 0.464753 0.789464 O\n0.964754 0.094988 0.289464 O\n0.289464 0.964753 0.094989 O\n",
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{
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"structure_string": "Sm6 S8\n1.0\n6.909034 -0.000000 -2.442712\n-3.454517 5.983399 -2.442712\n-0.000000 -0.000000 7.328138\nSm S\n6 8\ndirect\n0.749999 0.875000 0.125000 Sm\n0.624999 0.375000 0.250000 Sm\n0.874999 0.125000 0.750000 Sm\n0.125000 0.750000 0.875000 Sm\n0.375000 0.250000 0.625000 Sm\n0.250000 0.625000 0.375000 Sm\n0.647143 0.647143 0.647144 S\n0.352856 0.500000 0.000000 S\n0.500000 0.000000 0.352857 S\n-0.000000 0.352857 0.500000 S\n0.500000 0.000000 0.852857 S\n-0.000000 0.852857 0.500000 S\n0.147143 0.147143 0.147143 S\n0.852856 0.500000 0.000000 S\n",
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{
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"structure_string": "Sb2 As2 F16\n1.0\n5.578779 -0.120510 0.000000\n-0.760149 6.920990 0.000000\n0.000000 0.000000 7.864369\nSb As F\n2 2 16\ndirect\n0.806336 0.217756 0.750000 Sb\n0.193664 0.782244 0.250000 Sb\n0.497016 0.689117 0.750000 As\n0.502984 0.310883 0.250000 As\n0.032287 0.446332 0.750000 F\n0.967713 0.553668 0.250000 F\n0.534624 0.373843 0.750000 F\n0.465376 0.626157 0.250000 F\n0.540842 0.994218 0.750000 F\n0.459158 0.005782 0.250000 F\n0.221105 0.784944 0.491856 F\n0.709189 0.702867 0.584300 F\n0.290811 0.297133 0.084300 F\n0.038972 0.044277 0.750000 F\n0.961028 0.955723 0.250000 F\n0.221105 0.784944 0.008144 F\n0.778895 0.215056 0.508144 F\n0.778895 0.215056 0.991856 F\n0.709189 0.702867 0.915700 F\n0.290811 0.297133 0.415700 F\n",
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{
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"structure_string": "H6 Se3 N3 O12\n1.0\n9.871247 0.212844 3.864074\n-1.033037 3.948414 -0.000000\n-9.871247 -0.212844 3.864074\nH Se N O\n6 3 3 12\ndirect\n0.035286 0.626025 0.227861 H\n0.227861 0.373975 0.035286 H\n0.544320 0.435342 -0.093915 H\n-0.093916 0.564657 0.544320 H\n0.226787 0.641271 -0.207137 H\n-0.207137 0.358728 0.226787 H\n0.213006 0.000000 0.213006 Se\n0.261383 0.260738 0.600580 Se\n0.600580 0.739261 0.261384 Se\n0.098476 0.735058 0.705424 N\n0.751441 0.000000 0.751441 N\n0.705424 0.264941 0.098476 N\n0.101895 0.526622 0.431347 O\n0.008994 0.736338 0.115565 O\n0.115565 0.263661 0.008994 O\n0.275717 0.191149 0.374587 O\n0.374587 0.808850 0.275717 O\n0.418313 0.540384 0.778016 O\n0.778016 0.459615 0.418313 O\n0.105582 0.058814 0.653013 O\n0.653013 -0.058814 0.105582 O\n0.734234 0.875262 0.645017 O\n0.645017 0.124737 0.734234 O\n0.431347 0.473377 0.101895 O\n",
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{
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"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
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{
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"structure_string": "Sr4 Be4 F16\n1.0\n0.000000 5.383236 0.025358\n8.236757 0.000000 0.000000\n0.000000 -5.218972 -6.854755\nSr Be F\n4 4 16\ndirect\n0.031446 0.308031 0.331052 Sr\n0.968555 0.808031 0.168948 Sr\n0.968555 0.691969 0.668948 Sr\n0.031447 0.191969 0.831053 Sr\n0.431377 0.953590 0.683628 Be\n0.568625 0.453590 0.816373 Be\n0.568625 0.046410 0.316373 Be\n0.431376 0.546411 0.183628 Be\n0.299625 0.542718 0.303760 F\n0.700376 0.042718 0.196240 F\n0.760672 0.317421 0.970913 F\n0.239330 0.817421 0.529088 F\n0.239330 0.682579 0.029087 F\n0.760671 0.182579 0.470913 F\n0.410357 0.123469 0.597951 F\n0.208163 0.411965 0.678512 F\n0.589644 0.876531 0.402050 F\n0.410357 0.376531 0.097950 F\n0.299625 0.957283 0.803760 F\n0.791839 0.911965 0.821489 F\n0.791838 0.588035 0.321489 F\n0.208163 0.088035 0.178511 F\n0.589645 0.623470 0.902050 F\n0.700377 0.457282 0.696241 F\n",
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"structure_string": "Pr4 P4 O16\n1.0\n0.000000 6.487058 0.027544\n7.042711 0.000000 0.000000\n0.000000 -4.867202 -6.649205\nPr P O\n4 4 16\ndirect\n0.180623 0.657780 0.781004 Pr\n0.819377 0.157780 0.718996 Pr\n0.819377 0.342220 0.218996 Pr\n0.180624 0.842220 0.281004 Pr\n0.689266 0.662373 0.802727 P\n0.310734 0.162373 0.697273 P\n0.310735 0.337627 0.197273 P\n0.689266 0.837627 0.302727 P\n0.119041 0.167649 0.119221 O\n0.880960 0.667649 0.380779 O\n0.806510 0.505436 0.749150 O\n0.193490 0.005436 0.750849 O\n0.193490 0.494564 0.250850 O\n0.806511 0.994564 0.249150 O\n0.665528 0.894465 0.472793 O\n0.412466 0.787665 0.124671 O\n0.334472 0.105535 0.527207 O\n0.665528 0.605535 0.972792 O\n0.119040 0.332350 0.619220 O\n0.587534 0.287665 0.375329 O\n0.587534 0.212335 0.875328 O\n0.412466 0.712334 0.624671 O\n0.334473 0.394465 0.027207 O\n0.880960 0.832350 0.880779 O\n",
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"structure_string": "V6 P4 O16\n1.0\n0.000000 6.011900 0.053807\n4.805148 0.000000 0.000000\n0.000000 -0.218855 -10.484519\nV P O\n6 4 16\ndirect\n0.245618 0.489620 0.774581 V\n0.245619 0.010380 0.274581 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 -0.000000 V\n0.754381 0.989620 0.725419 V\n0.754381 0.510380 0.225419 V\n0.751210 0.075017 0.404521 P\n0.751209 0.424983 0.904521 P\n0.248789 0.924983 0.595479 P\n0.248790 0.575018 0.095479 P\n0.540647 0.268591 0.838321 O\n0.744512 0.314675 0.043339 O\n0.744511 0.185325 0.543339 O\n0.730360 0.756631 0.397588 O\n0.730360 0.743370 0.897588 O\n0.540647 0.231409 0.338321 O\n0.459352 0.731409 0.161678 O\n0.255488 0.685326 0.956661 O\n0.269640 0.256631 0.102412 O\n0.269639 0.243370 0.602412 O\n0.255488 0.814675 0.456661 O\n0.946974 0.306675 0.829295 O\n0.053025 0.693326 0.170705 O\n0.053025 0.806675 0.670705 O\n0.459352 0.768592 0.661678 O\n0.946975 0.193325 0.329295 O\n",
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"structure_string": "Tm4 Sb4 O14\n1.0\n-5.322165 3.752610 3.790268\n5.322165 -3.752610 3.790268\n10.644329 0.000000 0.000000\nTm Sb O\n4 4 14\ndirect\n0.742040 0.742040 0.000000 Tm\n0.783110 0.192919 0.545096 Tm\n0.742040 0.742040 0.500000 Tm\n0.192919 0.783110 0.454904 Tm\n0.271413 0.271413 0.000000 Sb\n0.228082 0.735898 0.996093 Sb\n0.271413 0.271413 0.500000 Sb\n0.735898 0.228082 0.003908 Sb\n0.000095 0.496268 0.633564 O\n0.569462 0.435856 0.950959 O\n0.040536 0.424897 0.057819 O\n0.569462 0.435856 0.682650 O\n0.000095 0.496268 0.370263 O\n0.496268 0.000095 0.629737 O\n0.496268 0.000095 0.366436 O\n0.424897 0.040536 -0.057819 O\n0.435856 0.569462 0.049041 O\n0.006211 0.913326 0.675325 O\n0.913326 0.006211 0.324675 O\n0.913326 0.006211 0.082441 O\n0.435856 0.569462 0.317350 O\n0.006211 0.913326 0.917559 O\n",
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{
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"created_at": "2022-09-04T14:37:29.398735Z",
"updated_at": "2022-09-04T14:37:29.398761Z",
"structure_string": "Mg4 Se4 O16\n1.0\n4.936731 -0.000000 0.000000\n-0.000000 6.721348 0.000000\n0.000000 0.000000 9.124871\nMg Se O\n4 4 16\ndirect\n0.000000 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\n0.476989 0.250000 0.818820 Se\n0.023011 0.250000 0.318820 Se\n0.523011 0.750000 0.181180 Se\n0.976989 0.750000 0.681180 Se\n0.199949 0.750000 0.122416 O\n0.330161 0.456933 0.875275 O\n0.060398 0.250000 0.134206 O\n0.800051 0.250000 0.877584 O\n0.830161 0.543067 0.624724 O\n0.300051 0.750000 0.622416 O\n0.669839 0.956933 0.124724 O\n0.330161 0.043067 0.875275 O\n0.939602 0.750000 0.865794 O\n0.669839 0.543067 0.124724 O\n0.169839 0.043067 0.375276 O\n0.560398 0.750000 0.365794 O\n0.830161 0.956933 0.624724 O\n0.699949 0.250000 0.377584 O\n0.439602 0.250000 0.634206 O\n0.169839 0.456933 0.375276 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Se",
"O"
],
"chemical_system": "Mg-O-Se",
"density": 3.6693180188796832,
"density_atomic": 0.07926631396570695,
"volume": 302.77678876783824,
"volume_molar": 7.597351836752954,
"formula_full": "Mg4 Se4 O16",
"formula_reduced": "MgSeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.6293310694444445,
"spacegroup": 62
}
]
}