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{
"id": "jvasp-49216",
"created_at": "2022-09-04T14:38:04.506890Z",
"updated_at": "2022-09-04T14:38:04.506904Z",
"structure_string": "Pr6 Ta2 O14\n1.0\n6.721436 -0.024359 -0.000000\n-2.445870 6.260671 0.000000\n-0.000000 0.000000 7.744995\nPr Ta O\n6 2 14\ndirect\n0.524943 0.073418 0.250000 Pr\n0.475057 0.926581 0.750000 Pr\n0.073418 0.524943 0.250000 Pr\n0.926582 0.475057 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.439473 0.188010 0.535966 O\n0.560527 0.811989 0.035966 O\n0.811990 0.560527 0.035966 O\n0.569646 0.569646 0.750000 O\n0.439473 0.188010 0.964035 O\n0.811990 0.560527 0.464035 O\n0.188011 0.439473 0.964035 O\n0.155317 0.893890 0.250000 O\n0.844684 0.106109 0.750000 O\n0.893891 0.155316 0.250000 O\n0.106109 0.844683 0.750000 O\n0.430354 0.430354 0.250000 O\n0.560527 0.811989 0.464035 O\n0.188011 0.439473 0.535966 O\n",
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{
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"created_at": "2022-09-04T14:37:19.709700Z",
"updated_at": "2022-09-04T14:37:19.709723Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.499150 0.000000 0.000000\n0.000000 7.401838 0.000000\n0.000000 0.000000 7.995618\nLi Mn P O\n4 4 4 16\ndirect\n0.363534 0.487738 0.234997 Li\n0.363534 0.987738 0.265003 Li\n0.863534 0.012262 0.734997 Li\n0.863534 0.512262 0.765003 Li\n0.981114 0.791162 0.073720 Mn\n0.981114 0.291162 0.426280 Mn\n0.481114 0.708839 0.573720 Mn\n0.481114 0.208839 0.926280 Mn\n0.500095 0.753220 0.958113 P\n0.500095 0.253220 0.541887 P\n0.000095 0.746780 0.458113 P\n0.000095 0.246780 0.041887 P\n0.618335 0.945526 0.944389 O\n0.330352 0.714904 0.809583 O\n0.330352 0.214903 0.690418 O\n0.618335 0.445526 0.555611 O\n0.853166 0.761515 0.624711 O\n0.722766 0.123569 0.537377 O\n0.222766 0.876432 0.462623 O\n0.353166 0.738486 0.124711 O\n0.118335 0.554474 0.444389 O\n0.830352 0.785097 0.309583 O\n0.830352 0.285097 0.190417 O\n0.118335 0.054474 0.055611 O\n0.853166 0.261515 0.875289 O\n0.222766 0.376431 0.037377 O\n0.353166 0.238485 0.375289 O\n0.722766 0.623569 0.962623 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-44593",
"created_at": "2022-09-04T14:37:06.999583Z",
"updated_at": "2022-09-04T14:37:06.999616Z",
"structure_string": "Li4 Mn3 Sn5 O16\n1.0\n-6.162951 0.045583 -0.018216\n3.040057 5.327994 -0.051160\n-0.030420 -0.223729 -9.866661\nLi Mn Sn O\n4 3 5 16\ndirect\n0.328816 0.668994 0.105439 Li\n0.012271 0.031799 0.015262 Li\n0.014924 0.013752 0.503391 Li\n0.670799 0.335434 0.594257 Li\n0.169964 0.336937 0.784579 Mn\n0.338638 0.170719 0.287406 Mn\n0.823134 0.160066 0.286661 Mn\n0.651189 0.320764 0.014616 Sn\n0.834747 0.658982 0.285136 Sn\n0.660328 0.829506 0.786863 Sn\n0.336335 0.655934 0.505031 Sn\n0.164965 0.826371 0.785165 Sn\n0.317067 0.161012 0.902170 O\n0.655231 0.319871 0.389271 O\n0.958740 0.462631 0.158178 O\n0.532905 0.509454 0.150667 O\n0.183681 0.320812 0.402087 O\n0.839179 0.676182 0.905446 O\n0.500222 0.527153 0.653282 O\n0.482164 0.969045 0.657159 O\n0.683046 0.846639 0.403032 O\n0.011353 0.011341 0.197930 O\n-0.001648 0.000086 0.686991 O\n0.331422 0.666067 0.898719 O\n0.484311 0.033935 0.160324 O\n0.153187 0.819356 0.408686 O\n0.038290 0.514017 0.656475 O\n0.824430 0.153118 0.907944 O\n",
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{
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"created_at": "2022-09-04T14:37:01.903427Z",
"updated_at": "2022-09-04T14:37:01.903450Z",
"structure_string": "Zr8 O16\n1.0\n5.581059 -0.000000 0.000000\n-0.000000 5.811741 0.000000\n0.000000 0.000000 10.030590\nZr O\n8 16\ndirect\n0.148040 0.906562 0.129827 Zr\n0.648040 0.593438 0.129827 Zr\n0.148040 0.406562 0.370173 Zr\n0.648040 0.093438 0.370173 Zr\n0.351960 0.906562 0.629827 Zr\n0.851960 0.593438 0.629827 Zr\n0.351960 0.406562 0.870173 Zr\n0.851960 0.093438 0.870173 Zr\n0.524423 0.123313 0.768024 O\n0.024423 0.376687 0.768024 O\n0.524423 0.623313 0.731976 O\n0.024423 0.876687 0.731976 O\n0.171213 0.655074 0.514476 O\n0.671214 0.844926 0.514476 O\n0.828787 0.344926 0.485524 O\n0.975577 0.623313 0.231976 O\n0.975577 0.123313 0.268024 O\n0.475577 0.376687 0.268024 O\n0.671214 0.344926 0.985524 O\n0.475577 0.876687 0.231976 O\n0.328787 0.655074 0.014476 O\n0.828787 0.844926 0.014476 O\n0.328787 0.155074 0.485524 O\n0.171213 0.155074 0.985524 O\n",
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{
"id": "jvasp-100128",
"created_at": "2022-09-04T14:36:21.469157Z",
"updated_at": "2022-09-04T14:36:21.469167Z",
"structure_string": "Rb2 Na1 Sc1 Br6\n1.0\n6.685697 -0.000000 3.859988\n2.228566 6.303335 3.859988\n0.000000 0.000000 7.719978\nRb Na Sc Br\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.758833 0.241167 0.241167 Br\n0.241168 0.241167 0.758833 Br\n0.241168 0.758832 0.758833 Br\n0.241168 0.758832 0.241167 Br\n0.758833 0.241167 0.758833 Br\n0.758834 0.758832 0.241167 Br\n",
"nsites": 10,
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{
"id": "jvasp-104097",
"created_at": "2022-09-04T14:36:41.208239Z",
"updated_at": "2022-09-04T14:36:41.208272Z",
"structure_string": "H8 C16 S4\n1.0\n7.451096 0.000000 0.000000\n0.000000 5.603238 0.000000\n0.000000 0.000000 7.792399\nH C S\n8 16 4\ndirect\n0.639387 0.379576 0.080612 H\n0.360613 0.620424 0.580612 H\n0.139387 0.120424 0.080612 H\n0.860614 0.879576 0.580612 H\n0.639394 0.379588 0.416380 H\n0.360607 0.620412 0.916380 H\n0.139394 0.120412 0.416380 H\n0.860607 0.879588 0.916380 H\n0.987486 0.529339 0.587148 C\n0.012514 0.470661 0.087148 C\n0.487486 0.970661 0.587148 C\n0.512514 0.029339 0.087148 C\n0.912782 0.733704 0.658177 C\n0.087219 0.266297 0.158177 C\n0.412781 0.766297 0.658177 C\n0.587219 0.233703 0.158177 C\n0.412781 0.766298 0.838828 C\n0.087219 0.266298 0.338828 C\n0.587220 0.233702 0.338828 C\n0.987486 0.529336 0.909855 C\n0.012514 0.470664 0.409855 C\n0.487486 0.970665 0.909855 C\n0.512515 0.029336 0.409855 C\n0.912781 0.733702 0.838828 C\n0.942161 0.665896 0.248500 S\n0.442160 0.834104 0.248500 S\n0.557840 0.165896 0.748500 S\n0.057840 0.334104 0.748500 S\n",
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{
"id": "jvasp-43476",
"created_at": "2022-09-04T14:37:13.314985Z",
"updated_at": "2022-09-04T14:37:13.315006Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.804602 0.000000 -0.000000\n-0.000000 5.804602 0.000000\n0.000000 -0.000000 9.655446\nLi Nb Cu O\n4 4 4 16\ndirect\n0.000000 0.240753 0.000000 Li\n0.000000 0.759247 0.500000 Li\n0.240753 0.000000 0.250000 Li\n0.759247 0.000000 0.750000 Li\n0.256541 0.256541 0.625000 Nb\n0.256541 0.743459 0.875000 Nb\n0.743459 0.256541 0.375000 Nb\n0.743459 0.743459 0.125000 Nb\n0.759242 0.500000 0.750000 Cu\n0.500000 0.759242 0.500000 Cu\n0.500000 0.240757 0.000000 Cu\n0.240757 0.500000 0.250000 Cu\n0.743386 0.994223 0.492104 O\n0.743386 0.005777 0.007897 O\n0.742455 0.481037 0.009855 O\n0.742455 0.518963 0.490145 O\n0.518963 0.742455 0.759856 O\n0.518963 0.257544 0.740145 O\n0.481037 0.742455 0.240145 O\n0.005777 0.743386 0.242103 O\n0.257544 0.518963 0.509855 O\n0.257544 0.481037 0.990145 O\n0.256613 0.994223 0.507897 O\n0.256613 0.005777 0.992104 O\n0.994223 0.256613 0.742104 O\n0.005777 0.256613 0.257897 O\n0.481037 0.257544 0.259855 O\n0.994223 0.743386 0.757897 O\n",
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{
"id": "jvasp-29949",
"created_at": "2022-09-04T14:38:16.961723Z",
"updated_at": "2022-09-04T14:38:16.961742Z",
"structure_string": "Sn3 P4 O14\n1.0\n5.528216 0.024170 0.439559\n2.929194 6.522867 -0.179817\n0.313431 0.910077 9.006561\nSn P O\n3 4 14\ndirect\n0.762267 0.396010 0.327977 Sn\n0.237733 0.603991 0.672023 Sn\n0.000000 0.000000 0.000000 Sn\n0.654555 0.692104 0.958133 P\n0.884080 0.347121 0.715441 P\n0.115920 0.652880 0.284558 P\n0.345444 0.307896 0.041867 P\n0.863700 0.652861 0.370239 O\n0.348635 0.410320 0.891407 O\n0.651365 0.589681 0.108592 O\n0.136299 0.347140 0.629761 O\n0.658774 0.408897 0.613018 O\n0.829140 0.814254 0.934753 O\n0.797265 0.521108 0.834911 O\n0.074644 0.858002 0.202995 O\n0.202734 0.478893 0.165089 O\n0.170859 0.185747 0.065247 O\n0.624788 0.183693 0.095710 O\n0.925356 0.141999 0.797005 O\n0.341226 0.591104 0.386981 O\n0.375212 0.816307 0.904290 O\n",
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{
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"updated_at": "2022-09-04T14:38:41.715714Z",
"structure_string": "Bi4 Pt6 Se4\n1.0\n7.075047 -0.000000 -2.501407\n-3.537524 6.127171 -2.501407\n-0.000000 -0.000000 7.504221\nBi Pt Se\n4 6 4\ndirect\n0.034920 0.500000 -0.000000 Bi\n0.000000 0.034919 0.500000 Bi\n0.500000 0.000000 0.034919 Bi\n0.465081 0.465081 0.465080 Bi\n0.546182 0.750000 0.296181 Pt\n0.250000 0.203819 0.953819 Pt\n0.296181 0.546181 0.750000 Pt\n0.953819 0.250000 0.203819 Pt\n0.750000 0.296181 0.546181 Pt\n0.203819 0.953819 0.250000 Pt\n0.567559 0.500000 -0.000000 Se\n0.000000 0.567558 0.500000 Se\n0.500000 0.000000 0.567558 Se\n0.932442 0.932442 0.932441 Se\n",
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],
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{
"id": "jvasp-12091",
"created_at": "2022-09-04T14:36:38.227444Z",
"updated_at": "2022-09-04T14:36:38.227473Z",
"structure_string": "Au4 Se4 O14\n1.0\n4.000428 0.000000 0.000000\n0.000000 7.022152 0.000000\n0.000000 0.000000 11.579313\nAu Se O\n4 4 14\ndirect\n0.499864 0.193123 0.064695 Au\n0.499864 0.306876 0.564695 Au\n0.499864 0.693123 0.435304 Au\n0.499864 0.806876 0.935304 Au\n0.232127 0.106866 0.326707 Se\n0.232127 0.893134 0.673292 Se\n0.232127 0.393134 0.826707 Se\n0.232127 0.606865 0.173292 Se\n0.488393 0.965062 0.789411 O\n0.488393 0.034938 0.210588 O\n0.569617 0.839386 0.582679 O\n0.810479 0.500000 0.500000 O\n0.569617 0.339386 0.917320 O\n0.488393 0.465062 0.710588 O\n0.488393 0.534937 0.289411 O\n0.139960 0.377049 0.126466 O\n0.139960 0.622951 0.873533 O\n0.139960 0.122951 0.626466 O\n0.139960 0.877049 0.373534 O\n0.810479 0.000000 0.000000 O\n0.569617 0.660614 0.082680 O\n0.569617 0.160614 0.417320 O\n",
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{
"id": "jvasp-102074",
"created_at": "2022-09-04T14:36:43.144181Z",
"updated_at": "2022-09-04T14:36:43.144204Z",
"structure_string": "Rb2 Hg1 Sb1 Cl6\n1.0\n6.685230 -0.000000 3.859719\n2.228410 6.302894 3.859719\n0.000000 0.000000 7.719438\nRb Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.758444 0.241556 0.241557 Cl\n0.241556 0.241556 0.758444 Cl\n0.241557 0.758443 0.758444 Cl\n0.241557 0.758443 0.241557 Cl\n0.758444 0.241556 0.758444 Cl\n0.758444 0.758443 0.241557 Cl\n",
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{
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"created_at": "2022-09-04T14:37:33.813051Z",
"updated_at": "2022-09-04T14:37:33.813082Z",
"structure_string": "Li10 Ti2 As6\n1.0\n6.036383 -0.000612 0.000994\n-3.017405 6.705343 -0.007972\n-0.001605 -2.662931 8.039216\nLi Ti As\n10 2 6\ndirect\n0.069636 0.656664 0.423976 Li\n0.930592 0.342559 0.575578 Li\n0.912148 0.341237 0.095679 Li\n0.570551 0.658006 0.403890 Li\n0.730578 0.999618 0.249765 Li\n0.269669 0.999608 0.749782 Li\n0.587676 0.656647 0.923964 Li\n0.088100 0.657964 0.903882 Li\n0.412570 0.342576 0.075595 Li\n0.429682 0.341223 0.595672 Li\n0.764628 0.999615 0.749784 Ti\n0.235617 0.999609 0.249777 Ti\n0.314513 0.687658 0.172329 As\n0.000126 0.999607 0.999778 As\n0.373786 0.687657 0.672326 As\n0.000121 0.999613 0.499776 As\n0.626452 0.311567 0.327236 As\n0.685730 0.311567 0.827235 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"As"
],
"chemical_system": "As-Li-Ti",
"density": 3.1380682434269294,
"density_atomic": 0.05534026453922946,
"volume": 325.26046179703764,
"volume_molar": 10.882023803357573,
"formula_full": "Li10 Ti2 As6",
"formula_reduced": "Li5TiAs3",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.7862270648148146,
"spacegroup": 15
}
]
}