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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
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"id": "jvasp-31808",
"created_at": "2022-09-04T14:37:40.753426Z",
"updated_at": "2022-09-04T14:37:40.753449Z",
"structure_string": "Cr1 H8 C4 S4 N6\n1.0\n3.859152 -0.032766 -0.680969\n-1.828130 7.203188 -0.285855\n0.018655 0.044917 10.173885\nCr H C S N\n1 8 4 4 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.352813 0.495798 0.696929 H\n0.647185 0.504202 0.303071 H\n0.411694 0.533050 0.870717 H\n0.324827 0.915446 0.286356 H\n0.481345 0.226563 0.604137 H\n0.518653 0.773437 0.395862 H\n0.675171 0.084554 0.713644 H\n0.588305 0.466951 0.129283 H\n0.959159 0.824128 0.709590 C\n0.040839 0.175872 0.290410 C\n0.440979 0.696694 0.194162 C\n0.559019 0.303307 0.805838 C\n-0.000775 0.281461 0.425379 S\n0.316497 0.753322 0.032632 S\n0.683501 0.246679 0.967367 S\n0.000774 0.718540 0.574621 S\n0.414938 0.798431 0.300620 N\n0.569636 0.546938 0.210581 N\n0.430362 0.453062 0.789418 N\n0.930488 0.902567 0.809580 N\n0.069510 0.097433 0.190420 N\n0.585060 0.201570 0.699380 N\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cr-H-N-S",
"density": 1.8839754961053068,
"density_atomic": 0.08144378141687132,
"volume": 282.403390410793,
"volume_molar": 7.394230296326216,
"formula_full": "Cr1 H8 C4 S4 N6",
"formula_reduced": "CrH8C4(S2N3)2",
"formula_anonymous": "AB4C4D6E8",
"energy_above_hull": 4.864872039130435,
"spacegroup": 2
},
{
"id": "jvasp-40634",
"created_at": "2022-09-04T14:37:50.594183Z",
"updated_at": "2022-09-04T14:37:50.594202Z",
"structure_string": "Na2 Si4 B2 H4 O14\n1.0\n0.000000 5.211210 0.193688\n6.984128 0.000000 0.000000\n0.000000 -0.456596 -8.895998\nNa Si B H O\n2 4 2 4 14\ndirect\n0.064411 0.421759 0.552965 Na\n0.935588 0.921759 0.447035 Na\n0.189498 0.099865 0.868537 Si\n0.810502 0.599865 0.131463 Si\n0.279112 0.531264 0.937041 Si\n0.720887 0.031264 0.062959 Si\n0.242369 0.802859 0.685042 B\n0.757630 0.302859 0.314958 B\n0.575951 0.668307 0.583456 H\n0.424048 0.168307 0.416544 H\n0.770453 0.684076 0.729896 H\n0.229546 0.184076 0.270104 H\n0.786831 0.503988 0.297003 O\n0.234482 0.160672 0.378259 O\n0.765517 0.660672 0.621741 O\n0.418376 0.034471 -0.003164 O\n0.581624 0.534471 0.003164 O\n0.213168 0.003988 0.702996 O\n0.213485 0.332268 0.842896 O\n0.221860 0.708507 0.824153 O\n0.092173 0.548406 0.074138 O\n0.907826 0.048406 0.925862 O\n0.786514 0.832268 0.157104 O\n0.720554 0.219440 0.443133 O\n0.778139 0.208506 0.175847 O\n0.279445 0.719440 0.556867 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O-Si",
"density": 2.096321369950587,
"density_atomic": 0.08045576806378008,
"volume": 323.15893099658064,
"volume_molar": 7.485032962740522,
"formula_full": "Na2 Si4 B2 H4 O14",
"formula_reduced": "NaSi2BH2O7",
"formula_anonymous": "ABC2D2E7",
"energy_above_hull": 2.856059483333333,
"spacegroup": 4
}
]
}