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{
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{
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{
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{
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"created_at": "2022-09-04T14:36:03.765122Z",
"updated_at": "2022-09-04T14:36:03.765146Z",
"structure_string": "Na12 Al4 P12 N4 O36\n1.0\n9.295084 -0.000000 -0.000000\n0.000000 9.295084 -0.000000\n0.000000 0.000000 9.295084\nNa Al P N O\n12 4 12 4 36\ndirect\n0.763286 0.736713 0.263287 Na\n0.736713 0.263287 0.763286 Na\n0.263287 0.763286 0.736713 Na\n0.236713 0.236713 0.236713 Na\n0.141812 0.358188 0.641812 Na\n0.358188 0.641812 0.141812 Na\n0.641812 0.141812 0.358188 Na\n0.452149 0.452149 0.452149 Na\n0.858187 0.858187 0.858187 Na\n0.047851 0.547851 0.952149 Na\n0.952149 0.047851 0.547851 Na\n0.547851 0.952149 0.047851 Na\n0.168946 0.831054 0.331054 Al\n0.668946 0.668946 0.668946 Al\n0.831054 0.331054 0.168946 Al\n0.331054 0.168946 0.831054 Al\n0.328209 0.080075 0.508780 P\n0.008780 0.171791 0.919925 P\n0.919925 0.008780 0.171791 P\n0.991219 0.671790 0.580074 P\n0.491219 0.828209 0.419925 P\n0.580074 0.991219 0.671790 P\n0.828209 0.419925 0.491219 P\n0.671790 0.580074 0.991219 P\n0.419925 0.491219 0.828209 P\n0.080075 0.508780 0.328209 P\n0.171791 0.919925 0.008780 P\n0.508780 0.328209 0.080075 P\n0.941912 0.558088 0.441912 N\n0.558088 0.441912 0.941912 N\n0.441912 0.941912 0.558088 N\n0.058088 0.058088 0.058088 N\n0.983547 0.902322 0.282109 O\n0.148629 0.249943 0.878739 O\n0.378739 0.351370 0.750057 O\n0.121260 0.648629 0.250057 O\n0.648629 0.250057 0.121260 O\n0.250057 0.121260 0.648629 O\n0.940196 0.086383 0.799965 O\n0.059803 0.586382 0.700035 O\n0.299965 0.559803 0.913617 O\n0.559803 0.913617 0.299965 O\n0.700035 0.059803 0.586382 O\n0.913617 0.299965 0.559803 O\n0.586382 0.700035 0.059803 O\n0.351370 0.750057 0.378739 O\n0.799965 0.940196 0.086383 O\n0.902322 0.282109 0.983547 O\n0.851370 0.749943 0.621260 O\n0.621260 0.851370 0.749943 O\n0.097677 0.782109 0.516452 O\n0.597677 0.717891 0.483547 O\n0.516452 0.097677 0.782109 O\n0.483547 0.597677 0.717891 O\n0.782109 0.516452 0.097677 O\n0.282109 0.983547 0.902322 O\n0.413617 0.200035 0.440196 O\n0.086383 0.799965 0.940196 O\n0.440196 0.413617 0.200035 O\n0.878739 0.148629 0.249943 O\n0.016453 0.402323 0.217891 O\n0.402323 0.217891 0.016453 O\n0.217891 0.016453 0.402323 O\n0.249943 0.878739 0.148629 O\n0.749943 0.621260 0.851370 O\n0.750057 0.378739 0.351370 O\n0.200035 0.440196 0.413617 O\n0.717891 0.483547 0.597677 O\n",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.162624 0.015872 0.105455\n2.549811 4.512348 -0.040086\n2.349455 1.413302 10.313140\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.346944 0.579669 0.848982 Li\n0.078791 0.984784 0.664620 Li\n0.921208 0.015215 0.335380 Li\n0.653054 0.420330 0.151018 Li\n0.759885 0.655070 0.617961 Mn\n0.240114 0.344929 0.382039 Mn\n0.661786 0.914072 0.896542 Fe\n0.338212 0.085927 0.103458 Fe\n0.574018 0.686539 0.365868 B\n0.998757 0.750576 0.122608 B\n0.001242 0.249423 0.877392 B\n0.425980 0.313460 0.634132 B\n0.750776 0.744295 0.094538 O\n0.740508 0.516011 0.861648 O\n0.249222 0.255705 0.905462 O\n0.024945 0.983054 0.858627 O\n0.685596 0.051869 0.657633 O\n0.391127 0.584991 0.652492 O\n0.193753 0.299346 0.594326 O\n0.806245 0.700654 0.405674 O\n0.608872 0.415008 0.347508 O\n0.314402 0.948130 0.342367 O\n0.975053 0.016945 0.141373 O\n0.259491 0.483989 0.138352 O\n",
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"energy_above_hull": 3.4049809964285718,
"spacegroup": 29
},
{
"id": "jvasp-29143",
"created_at": "2022-09-04T14:37:35.785772Z",
"updated_at": "2022-09-04T14:37:35.785803Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.311064 0.000000 -0.000000\n-1.655533 2.867469 0.000035\n-0.000001 0.000515 34.579978\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.666686 0.333371 0.036496 Te\n0.666637 0.333276 0.147335 Te\n0.333330 0.666660 0.091834 Mo\n0.333327 0.666653 0.469360 Mo\n0.666662 0.333326 0.286501 Mo\n0.666676 0.333353 0.655168 W\n0.666659 0.333317 0.420834 Se\n0.666658 0.333315 0.517916 Se\n0.333328 0.666656 0.330698 S\n0.333343 0.666684 0.699558 S\n0.333347 0.666692 0.242320 S\n0.333345 0.666690 0.610725 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.123711546238581,
"density_atomic": 0.036550239464284595,
"volume": 328.315222441317,
"volume_molar": 16.476337359936014,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.820166663888889,
"spacegroup": 156
},
{
"id": "jvasp-90000",
"created_at": "2022-09-04T14:36:06.952003Z",
"updated_at": "2022-09-04T14:36:06.952013Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.286519 -0.000000 -0.000000\n-0.000000 4.286519 -0.000000\n-2.143259 -2.143259 9.817140\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.329683 0.329683 0.659365 Ba\n0.670317 0.670317 0.340635 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.907257 0.907257 0.814513 Se\n0.092743 0.092743 0.185487 Se\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
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"Mn",
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"O",
"F"
],
"chemical_system": "Ba-F-Mn-O-Se",
"density": 5.49067771902646,
"density_atomic": 0.04989396509375303,
"volume": 180.38253690779217,
"volume_molar": 12.069878087829107,
"formula_full": "Ba2 Mn2 Se2 O1 F2",
"formula_reduced": "Ba2Mn2Se2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 1.446809691232439,
"spacegroup": 139
}
]
}