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{
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{
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"structure_string": "Sr4 Ta2 Cu4 O14\n1.0\n-2.720445 2.730674 12.962230\n2.720445 -2.730674 12.962230\n2.720445 2.730674 -12.962230\nSr Ta Cu O\n4 2 4 14\ndirect\n0.644513 0.142003 0.530369 Sr\n0.388366 0.857997 0.502510 Sr\n0.144513 0.614144 0.502510 Sr\n0.888366 0.385856 0.530369 Sr\n0.687328 0.832156 0.019484 Ta\n0.187328 0.167844 0.855172 Ta\n0.082031 0.056815 0.017653 Cu\n0.960838 0.943185 0.025216 Cu\n0.582031 0.564378 0.025216 Cu\n0.460838 0.435622 0.017653 Cu\n0.827686 0.160057 0.487743 O\n0.327686 0.839943 0.667629 O\n0.843916 0.322309 0.020446 O\n0.698137 0.677691 0.521607 O\n0.343916 0.323470 0.521607 O\n0.198137 0.676530 0.020446 O\n0.348100 0.826120 0.019810 O\n0.193690 0.173880 0.521980 O\n0.848100 0.828290 0.521980 O\n0.693690 0.171710 0.019810 O\n0.754533 0.642230 0.014020 O\n0.371791 0.357770 0.112303 O\n0.254533 0.240513 0.112303 O\n0.871791 0.759487 0.014020 O\n",
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"formula_full": "Sr4 Ta2 Cu4 O14",
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"updated_at": "2021-11-28T01:35:32.243000Z",
"spacegroup": 46
},
{
"id": "mp-1207932",
"created_at": "2022-09-04T14:41:57.533145Z",
"structure_string": "Tm3 Ga9 Os3\n1.0\n6.397716 0.000000 0.000000\n0.000000 6.397716 0.000000\n0.000000 0.000000 6.397716\nTm Ga Os\n3 9 3\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.286429 0.286429 0.286429 Ga\n0.713571 0.713571 0.713571 Ga\n0.713571 0.713571 0.286429 Ga\n0.713571 0.286429 0.713571 Ga\n0.286429 0.286429 0.713571 Ga\n0.286429 0.713571 0.286429 Ga\n0.286429 0.713571 0.713571 Ga\n0.713571 0.286429 0.286429 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Ga-Os-Tm",
"density": 10.81181271454358,
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"volume": 261.86344222788034,
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"formula_full": "Tm3 Ga9 Os3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:31.004000Z",
"spacegroup": 221
},
{
"id": "mp-1220747",
"created_at": "2022-09-04T14:41:57.544586Z",
"structure_string": "Nb3 Fe1 Se8 S2\n1.0\n3.500800 0.000000 0.000000\n0.000000 9.419676 0.000000\n0.000000 3.992242 9.291326\nNb Fe Se S\n3 1 8 2\ndirect\n0.000000 0.278956 0.641006 Nb\n0.500000 0.723055 0.368001 Nb\n0.000000 0.541501 0.079356 Nb\n0.500000 0.455247 0.901664 Fe\n0.500000 0.045240 0.761025 Se\n0.000000 0.955898 0.246726 Se\n0.500000 0.486598 0.647518 Se\n0.000000 0.510866 0.369016 Se\n0.500000 0.167393 0.507494 Se\n0.000000 0.836234 0.500578 Se\n0.000000 0.265404 0.914649 Se\n0.500000 0.756278 0.084976 Se\n0.000000 0.630916 0.832194 S\n0.500000 0.346413 0.145794 S\n",
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"elements": [
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"Se",
"S"
],
"chemical_system": "Fe-Nb-S-Se",
"density": 5.584227259087803,
"density_atomic": 0.0456927263744683,
"volume": 306.3944988807403,
"volume_molar": 13.17964857392486,
"formula_full": "Nb3 Fe1 Se8 S2",
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"formula_anonymous": "AB2C3D8",
"energy": -88.9921504,
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},
{
"id": "mp-17400",
"created_at": "2022-09-04T14:41:57.549270Z",
"structure_string": "Ba8 Ta4 N12\n1.0\n5.993505 3.119208 0.000000\n-5.993505 3.119208 0.000000\n0.000000 0.225594 13.404125\nBa Ta N\n8 4 12\ndirect\n0.055870 0.449622 0.139974 Ba\n0.870820 0.643882 0.422969 Ba\n0.643882 0.870820 0.922969 Ba\n0.129180 0.356118 0.577031 Ba\n0.944130 0.550378 0.860026 Ba\n0.449622 0.055870 0.639974 Ba\n0.550378 0.944130 0.360026 Ba\n0.356118 0.129180 0.077031 Ba\n0.254818 0.262846 0.333830 Ta\n0.737154 0.745182 0.166170 Ta\n0.745182 0.737154 0.666170 Ta\n0.262846 0.254818 0.833830 Ta\n0.135959 0.316617 0.949486 N\n0.683383 0.864041 0.550514 N\n0.864041 0.683383 0.050514 N\n0.316617 0.135959 0.449486 N\n0.993623 0.006377 0.750000 N\n0.006377 0.993623 0.250000 N\n0.444920 0.555080 0.750000 N\n0.555080 0.444920 0.250000 N\n0.851894 0.535888 0.627567 N\n0.535888 0.851894 0.127567 N\n0.148106 0.464112 0.372433 N\n0.464112 0.148106 0.872433 N\n",
"nsites": 24,
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"elements": [
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"density": 6.5950025963379035,
"density_atomic": 0.04788699320890608,
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"formula_full": "Ba8 Ta4 N12",
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"updated_at": "2021-11-28T01:35:34.728000Z",
"spacegroup": 15
},
{
"id": "mp-1187682",
"created_at": "2022-09-04T14:41:57.553201Z",
"structure_string": "Tm6 Th2\n1.0\n3.542342 -6.135516 0.000000\n3.542342 6.135516 0.000000\n0.000000 0.000000 5.727776\nTm Th\n6 2\ndirect\n0.166376 0.332752 0.250000 Tm\n0.667248 0.833624 0.250000 Tm\n0.166376 0.833624 0.250000 Tm\n0.833624 0.667248 0.750000 Tm\n0.332752 0.166376 0.750000 Tm\n0.833624 0.166376 0.750000 Tm\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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{
"id": "mp-1213422",
"created_at": "2022-09-04T14:41:57.557056Z",
"structure_string": "Cs4 K4 Zr24 B4 Cl60\n1.0\n9.904058 0.000000 0.000000\n0.000000 14.270076 0.000000\n0.000000 0.000000 19.004399\nCs K Zr B Cl\n4 4 24 4 60\ndirect\n0.408898 0.500000 0.750000 Cs\n0.591102 0.500000 0.250000 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.842026 0.251447 0.750000 K\n0.157974 0.748553 0.250000 K\n0.842026 0.748553 0.750000 K\n0.157974 0.251447 0.250000 K\n0.585949 0.000000 0.750000 Zr\n0.414051 0.000000 0.250000 Zr\n0.080511 0.500000 0.114213 Zr\n0.919489 0.500000 0.885787 Zr\n0.080511 0.500000 0.385787 Zr\n0.919489 0.500000 0.614213 Zr\n0.158476 0.384343 0.528780 Zr\n0.841524 0.615657 0.471220 Zr\n0.158476 0.615657 0.971220 Zr\n0.841524 0.384343 0.471220 Zr\n0.841524 0.384343 0.028780 Zr\n0.158476 0.615657 0.528780 Zr\n0.841524 0.615657 0.028780 Zr\n0.158476 0.384343 0.971220 Zr\n0.353267 0.116052 0.662630 Zr\n0.646733 0.883948 0.337370 Zr\n0.353267 0.883948 0.837370 Zr\n0.646733 0.116052 0.337370 Zr\n0.646733 0.116052 0.162630 Zr\n0.353267 0.883948 0.662630 Zr\n0.646733 0.883948 0.162630 Zr\n0.353267 0.116052 0.837370 Zr\n0.122037 0.000000 0.750000 Zr\n0.877963 0.000000 0.250000 Zr\n0.354487 0.000000 0.750000 B\n0.645513 0.000000 0.250000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.500000 0.000000 B\n0.000000 0.247656 0.500000 Cl\n0.000000 0.752344 0.500000 Cl\n0.000000 0.752344 0.000000 Cl\n0.000000 0.247656 0.000000 Cl\n0.085641 0.375624 0.658949 Cl\n0.914359 0.624376 0.341051 Cl\n0.085641 0.624376 0.841051 Cl\n0.914359 0.375624 0.341051 Cl\n0.914359 0.375624 0.158949 Cl\n0.085641 0.624376 0.658949 Cl\n0.914359 0.624376 0.158949 Cl\n0.085641 0.375624 0.841051 Cl\n0.346179 0.500000 0.563109 Cl\n0.653821 0.500000 0.436891 Cl\n0.346179 0.500000 0.936891 Cl\n0.653821 0.500000 0.063109 Cl\n0.359807 0.253432 0.750000 Cl\n0.640193 0.746568 0.250000 Cl\n0.359807 0.746568 0.750000 Cl\n0.640193 0.253432 0.250000 Cl\n0.343304 0.250963 0.562708 Cl\n0.656696 0.749037 0.437292 Cl\n0.343304 0.749037 0.937292 Cl\n0.656696 0.250963 0.437292 Cl\n0.656696 0.250963 0.062708 Cl\n0.343304 0.749037 0.562708 Cl\n0.656696 0.749037 0.062708 Cl\n0.343304 0.250963 0.937292 Cl\n0.092386 0.126739 0.655990 Cl\n0.907614 0.873261 0.344010 Cl\n0.092386 0.873261 0.844010 Cl\n0.907614 0.126739 0.344010 Cl\n0.907614 0.126739 0.155990 Cl\n0.092386 0.873261 0.655990 Cl\n0.907614 0.873261 0.155990 Cl\n0.092386 0.126739 0.844010 Cl\n0.259315 0.372067 0.096413 Cl\n0.740685 0.627933 0.903587 Cl\n0.259315 0.627933 0.403587 Cl\n0.740685 0.372067 0.903587 Cl\n0.740685 0.372067 0.596413 Cl\n0.259315 0.627933 0.096413 Cl\n0.740685 0.627933 0.596413 Cl\n0.259315 0.372067 0.403587 Cl\n0.853661 0.000000 0.750000 Cl\n0.146339 0.000000 0.250000 Cl\n0.349615 0.000000 0.559167 Cl\n0.650385 0.000000 0.440833 Cl\n0.349615 0.000000 0.940833 Cl\n0.650385 0.000000 0.059167 Cl\n0.612548 0.126590 0.653924 Cl\n0.387452 0.873410 0.346076 Cl\n0.612548 0.873410 0.846076 Cl\n0.387452 0.126590 0.346076 Cl\n0.387452 0.126590 0.153924 Cl\n0.612548 0.873410 0.653924 Cl\n0.387452 0.873410 0.153924 Cl\n0.612548 0.126590 0.846076 Cl\n0.812011 0.500000 0.750000 Cl\n0.187989 0.500000 0.250000 Cl\n",
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"volume_molar": 16.848966637740077,
"formula_full": "Cs4 K4 Zr24 B4 Cl60",
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"spacegroup": 51
},
{
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{
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{
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"structure_string": "Cs4 Ga4 Se12\n1.0\n13.298426 0.000000 0.000000\n0.000000 6.912035 0.000000\n0.000000 2.266930 7.640146\nCs Ga Se\n4 4 12\ndirect\n0.580891 0.785679 0.746825 Cs\n0.080891 0.714321 0.253175 Cs\n0.419109 0.214321 0.253175 Cs\n0.919109 0.285679 0.746825 Cs\n0.727994 0.857122 0.182487 Ga\n0.227994 0.642878 0.817513 Ga\n0.272006 0.142878 0.817513 Ga\n0.772006 0.357122 0.182487 Ga\n0.921502 0.153535 0.294307 Se\n0.421502 0.346465 0.705693 Se\n0.078498 0.846465 0.705693 Se\n0.578498 0.653535 0.294307 Se\n0.325797 0.813015 0.993688 Se\n0.825797 0.686985 0.006312 Se\n0.674203 0.186985 0.006312 Se\n0.174203 0.313015 0.993688 Se\n0.824479 0.863585 0.444201 Se\n0.324479 0.636415 0.555799 Se\n0.175521 0.136415 0.555799 Se\n0.675521 0.363585 0.444201 Se\n",
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{
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"structure_string": "Pr4 Ge4 Ru2\n1.0\n2.207156 5.671445 0.000000\n-2.207156 5.671445 0.000000\n0.000000 5.258563 9.260860\nPr Ge Ru\n4 4 2\ndirect\n0.000542 0.000542 0.326604 Pr\n0.999458 0.999458 0.673396 Pr\n0.815950 0.815950 0.107982 Pr\n0.184050 0.184050 0.892018 Pr\n0.655608 0.655608 0.431586 Ge\n0.344392 0.344392 0.568414 Ge\n0.501650 0.501650 0.127954 Ge\n0.498350 0.498350 0.872046 Ge\n0.728377 0.728377 0.620178 Ru\n0.271623 0.271623 0.379822 Ru\n",
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}