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"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.645623 0.006918 0.006006\n-2.326351 4.021189 0.006006\n0.011625 0.020190 14.149572\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.110851 0.119690 0.362721 Na\n0.119689 0.110851 0.862721 Na\n0.114577 0.096296 0.611792 Ca\n0.096296 0.114578 0.111793 Ca\n0.740945 0.421396 0.474075 Be\n0.421395 0.740946 0.974075 Be\n0.792115 0.428663 0.249035 Be\n0.428662 0.792116 0.749035 Be\n0.771765 0.408249 0.000555 B\n0.408248 0.771765 0.500555 B\n0.475678 0.780417 0.222804 B\n0.780416 0.475679 0.722804 B\n0.747942 0.755679 0.731701 O\n0.089778 0.525450 0.695494 O\n0.525450 0.089779 0.195494 O\n0.505359 0.167635 0.735857 O\n0.167634 0.505360 0.235857 O\n0.755678 0.747944 0.231701 O\n0.444103 0.495356 0.495572 O\n0.099977 0.742468 0.485732 O\n0.079870 0.671758 0.025186 O\n0.671757 0.079871 0.525186 O\n0.495354 0.444104 0.995572 O\n0.742466 0.099978 0.985732 O\n0.698875 0.311705 0.361076 F\n0.311704 0.698876 0.861076 F\n",
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"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933188 0.000000 -0.867707\n-0.191427 3.928527 -0.867707\n-0.003961 -0.004158 9.330175\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592244 0.592245 0.184487 Sr\n0.407756 0.407756 0.815512 Sr\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.499999 Cu\n0.250000 0.750000 0.499999 Cu\n0.827657 0.827658 0.655314 S\n0.172342 0.172342 0.344685 S\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
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"structure_string": "Sr3 Sc2 Cu2 S2 O5\n1.0\n4.044359 0.000000 -0.626703\n-0.097113 4.043193 -0.626703\n-0.010843 -0.011106 13.293283\nSr Sc Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.644709 0.644707 0.289416 Sr\n0.355293 0.355291 0.710584 Sr\n0.923419 0.923417 0.846836 Sc\n0.076582 0.076582 0.153164 Sc\n0.250001 0.749999 0.500000 Cu\n0.750001 0.249999 0.500000 Cu\n0.802030 0.802028 0.604058 S\n0.197971 0.197970 0.395942 S\n0.000000 0.000000 0.000000 O\n0.413487 0.913484 0.826973 O\n0.913487 0.413485 0.826973 O\n0.086515 0.586514 0.173028 O\n0.586515 0.086514 0.173028 O\n",
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"structure_string": "Ba1 Y1 Fe1 Cu1 O5\n1.0\n3.896250 0.000000 0.000000\n0.000000 3.896250 0.000000\n0.000000 0.000000 7.665629\nBa Y Fe Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.985546 Ba\n0.000000 0.000000 0.459432 Y\n0.500000 0.500000 0.700003 Fe\n0.500000 0.500000 0.254412 Cu\n0.000000 0.500000 0.646523 O\n0.500000 0.000000 0.646523 O\n0.000000 0.500000 0.277063 O\n0.500000 0.000000 0.277063 O\n0.500000 0.500000 0.941352 O\n",
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404233 0.000000 0.000000\n-1.702116 2.948158 -0.000092\n0.000000 -0.001226 40.915441\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333396 0.666796 0.705908 Te\n0.666648 0.333296 0.421506 Te\n0.666686 0.333373 0.513705 Te\n0.333341 0.666686 0.613912 Te\n0.666679 0.333361 0.281365 Mo\n0.333281 0.666564 0.093929 W\n0.333331 0.666666 0.467607 W\n0.666700 0.333402 0.660034 W\n0.333357 0.666718 0.321660 Se\n0.333339 0.666682 0.241132 Se\n0.666599 0.333199 0.057226 S\n0.666628 0.333259 0.130765 S\n",
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.345207 0.000005 -0.000013\n-1.672599 2.897036 0.000054\n-0.000136 0.000585 36.271147\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666669 0.333340 0.415297 Te\n0.666670 0.333336 0.520151 Te\n0.333337 0.666673 0.467740 Mo\n0.333337 0.666672 0.099626 W\n0.666678 0.333359 0.275182 W\n0.666647 0.333298 0.660397 W\n0.333344 0.666682 0.321392 Se\n0.333312 0.666619 0.706554 Se\n0.333352 0.666711 0.228968 Se\n0.333318 0.666643 0.614163 Se\n0.666686 0.333376 0.057581 S\n0.666651 0.333297 0.141697 S\n",
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"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.346440 0.000000 0.000000\n-1.673220 2.898130 -0.000000\n0.000000 -0.000005 37.980493\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333356 0.666711 0.707417 Te\n0.333356 0.666712 0.607648 Te\n0.333313 0.666626 0.093930 Mo\n0.333317 0.666634 0.469626 Mo\n0.666686 0.333372 0.657601 Mo\n0.666682 0.333363 0.281793 W\n0.333349 0.666699 0.325880 Se\n0.666648 0.333297 0.425746 Se\n0.666648 0.333296 0.513475 Se\n0.333350 0.666701 0.237685 Se\n0.666648 0.333296 0.054073 S\n0.666650 0.333299 0.133875 S\n",
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"created_at": "2022-09-04T14:36:55.244656Z",
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"volume": 175.995747817555,
"volume_molar": 13.248389581484739,
"formula_full": "Zn1 Cu2 Sn1 Se2 S2",
"formula_reduced": "ZnCu2Sn(SeS)2",
"formula_anonymous": "ABC2D2E2",
"energy_above_hull": 0.6073424666666666,
"spacegroup": 42
}
]
}