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{
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"structure_string": "Ta4 Bi4 O16\n1.0\n5.014091 0.000000 0.000000\n-0.000000 5.710338 0.000000\n0.000000 0.000000 11.834443\nTa Bi O\n4 4 16\ndirect\n0.750000 0.862603 0.250000 Ta\n0.750000 0.637397 0.750000 Ta\n0.250000 0.137397 0.750000 Ta\n0.250000 0.362603 0.250000 Ta\n0.227589 0.750000 0.500000 Bi\n0.272410 0.750000 0.000000 Bi\n0.772410 0.250000 0.500000 Bi\n0.727589 0.250000 0.000000 Bi\n0.494281 0.641988 0.306024 O\n0.494281 0.858013 0.693976 O\n0.994281 0.358013 0.806023 O\n0.994281 0.141987 0.193976 O\n0.505719 0.358013 0.693976 O\n0.505719 0.141987 0.306024 O\n0.587205 0.583803 0.901722 O\n0.412795 0.416197 0.098278 O\n0.912795 0.583803 0.598278 O\n0.912795 0.916198 0.401722 O\n0.005719 0.858013 0.806023 O\n0.412795 0.083803 0.901722 O\n0.087205 0.416197 0.401722 O\n0.087205 0.083803 0.598278 O\n0.587205 0.916198 0.098278 O\n0.005719 0.641988 0.193976 O\n",
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{
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
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{
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"structure_string": "H10 C13 O1\n1.0\n3.818869 -0.000490 -0.420042\n-1.110338 5.751761 -0.350836\n0.029852 -0.173101 9.484071\nH C O\n10 13 1\ndirect\n0.696157 0.964213 0.895153 H\n0.713671 0.642411 0.471112 H\n0.970100 0.296298 0.077347 H\n0.611390 0.417311 -0.002102 H\n0.267225 0.434939 0.540484 H\n0.399623 0.062827 0.125503 H\n0.222134 0.621970 0.777148 H\n0.368726 0.264963 0.361530 H\n0.742414 0.776969 0.662025 H\n0.745154 0.445459 0.241011 H\n0.847928 0.963213 0.683720 C\n0.868021 0.739754 0.397893 C\n0.821946 0.069250 0.817076 C\n0.071188 0.742662 0.165356 C\n0.009840 0.089075 0.579557 C\n0.036699 0.972077 0.437843 C\n0.116266 0.435960 0.751219 C\n0.244412 0.974389 0.202307 C\n0.142743 0.327982 0.617305 C\n0.227029 0.085352 0.335758 C\n0.882770 0.625665 0.265137 C\n0.896828 0.410247 0.996158 C\n0.953450 0.307897 0.852478 C\n0.101321 0.641719 0.032768 O\n",
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{
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"updated_at": "2022-09-04T14:37:30.082636Z",
"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
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{
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"structure_string": "V3 Fe3 Te2 O16\n1.0\n5.585256 -0.025618 -0.064148\n-2.814059 4.874157 0.004245\n-0.120425 -0.074350 10.605504\nV Fe Te O\n3 3 2 16\ndirect\n0.637655 0.819074 0.235294 V\n0.803197 0.640422 0.721777 V\n0.804783 0.163709 0.722753 V\n0.176218 0.820763 0.213331 Fe\n0.176263 0.355935 0.213344 Fe\n0.362695 0.181061 0.705766 Fe\n0.312372 0.656075 0.509749 Te\n0.665697 0.333142 0.018330 Te\n0.843056 0.679790 0.109890 O\n0.683320 0.341045 0.604813 O\n0.509736 0.009365 0.816059 O\n0.509362 0.499797 0.815794 O\n0.666941 0.833189 0.603962 O\n0.330624 0.165620 0.118071 O\n0.497312 0.514498 0.326003 O\n0.007269 0.003785 0.296441 O\n0.164155 0.322543 0.610345 O\n0.009330 0.004468 0.792021 O\n0.970045 0.484860 0.817643 O\n0.347525 0.674078 0.111060 O\n0.017897 0.509095 0.306810 O\n0.164131 0.840905 0.610594 O\n0.497324 0.983147 0.325961 O\n0.843110 0.163837 0.109895 O\n",
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"created_at": "2022-09-04T14:38:54.193553Z",
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"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
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"structure_string": "Pr8 Se16\n1.0\n8.421743 0.000000 0.000000\n0.000000 8.421743 0.000000\n0.000000 0.000000 8.625706\nPr Se\n8 16\ndirect\n0.250598 0.492621 0.725513 Pr\n0.249402 0.992621 0.725513 Pr\n0.749402 0.507378 0.725513 Pr\n0.750598 0.007379 0.725513 Pr\n0.507378 0.250598 0.274487 Pr\n0.992621 0.750598 0.274487 Pr\n0.492621 0.749402 0.274487 Pr\n0.007379 0.249402 0.274487 Pr\n0.500000 0.000000 -0.000000 Se\n-0.000000 0.500000 -0.000000 Se\n0.729829 0.770170 -0.000000 Se\n0.770170 0.270171 -0.000000 Se\n0.270171 0.229829 -0.000000 Se\n0.229829 0.729829 -0.000000 Se\n0.250043 0.998413 0.367816 Se\n0.001587 0.250043 0.632185 Se\n0.749956 0.001587 0.367816 Se\n0.750043 0.501586 0.367816 Se\n0.500000 0.500000 -0.000000 Se\n0.498413 0.750043 0.632185 Se\n0.998413 0.749956 0.632185 Se\n0.501586 0.249956 0.632185 Se\n0.249956 0.498413 0.367816 Se\n0.000000 0.000000 0.000000 Se\n",
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"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.155322 -0.000000 0.000000\n0.000000 5.298872 0.089848\n-0.000000 -0.006828 8.161398\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.166536 0.487531 0.088912 Ba\n0.666536 0.512468 0.911088 Ba\n0.833375 0.495831 0.416141 Sr\n0.333375 0.504168 0.583860 Sr\n0.500232 0.997891 0.252667 Mg\n0.000232 0.002108 0.747333 Mg\n0.637837 0.054991 0.600492 Si\n0.137837 0.945008 0.399508 Si\n0.361564 0.043472 0.876397 Si\n0.861564 0.956528 0.123604 Si\n0.139428 0.250273 0.405131 O\n0.639428 0.749726 0.594869 O\n0.809534 0.188541 0.661166 O\n0.309534 0.811458 0.338835 O\n0.193348 0.190515 0.818508 O\n0.693348 0.809484 0.181493 O\n0.499533 0.151982 0.739283 O\n0.422601 0.164866 0.050398 O\n0.077996 0.793609 0.566730 O\n0.577995 0.206390 0.433271 O\n0.358015 0.738374 0.871835 O\n0.999532 0.848017 0.260718 O\n0.922601 0.835133 0.949603 O\n0.858015 0.261625 0.128165 O\n",
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"density_atomic": 0.0680480965802425,
"volume": 352.6917166845238,
"volume_molar": 8.849829844834344,
"formula_full": "Ba2 Sr2 Mg2 Si4 O14",
"formula_reduced": "BaSrMgSi2O7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 1.9177410858333332,
"spacegroup": 4
},
{
"id": "jvasp-122065",
"created_at": "2022-09-04T14:38:54.900371Z",
"updated_at": "2022-09-04T14:38:54.900398Z",
"structure_string": "Pr12 Co4 Ge8\n1.0\n4.261941 -0.000000 0.000000\n0.000000 11.600100 0.000000\n-0.000000 -0.000000 12.008194\nPr Co Ge\n12 4 8\ndirect\n0.250000 0.054872 0.881181 Pr\n0.750000 0.202826 0.278096 Pr\n0.250000 0.702826 0.221904 Pr\n0.250000 0.797174 0.721904 Pr\n0.750000 0.627648 0.944755 Pr\n0.750000 0.872352 0.444755 Pr\n0.750000 0.297174 0.778096 Pr\n0.250000 0.127648 0.555245 Pr\n0.750000 0.554872 0.618819 Pr\n0.750000 0.945128 0.118819 Pr\n0.250000 0.445128 0.381181 Pr\n0.250000 0.372352 0.055245 Pr\n0.750000 0.634651 0.368248 Co\n0.750000 0.865349 0.868248 Co\n0.250000 0.365349 0.631751 Co\n0.250000 0.134651 0.131752 Co\n0.750000 0.506581 0.195868 Ge\n0.250000 0.814563 0.977623 Ge\n0.250000 0.685437 0.477623 Ge\n0.750000 0.185437 0.022377 Ge\n0.750000 0.314563 0.522376 Ge\n0.250000 0.493419 0.804131 Ge\n0.250000 0.006581 0.304132 Ge\n0.750000 0.993419 0.695868 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Pr",
"density": 7.014319369666131,
"density_atomic": 0.040426335853698384,
"volume": 593.6724042182609,
"volume_molar": 14.896578264708271,
"formula_full": "Pr12 Co4 Ge8",
"formula_reduced": "Pr3CoGe2",
"formula_anonymous": "AB2C3",
"energy_above_hull": null,
"spacegroup": 62
}
]
}