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{
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"structure_string": "Li3 Mn2 Fe1 B3 O9\n1.0\n0.000000 8.173918 -0.004450\n3.093304 0.000000 0.000000\n0.000000 -4.073335 -7.089547\nLi Mn Fe B O\n3 2 1 3 9\ndirect\n0.984887 0.499999 0.700305 Li\n0.300348 0.499999 0.285357 Li\n0.712761 0.499999 0.012547 Li\n0.360530 0.000000 0.990506 Mn\n0.009314 0.000000 0.369555 Mn\n0.632830 0.000000 0.640193 Fe\n0.667455 0.499999 0.336415 B\n0.334903 0.499999 0.665053 B\n0.997741 0.000000 -0.000973 B\n0.530134 0.499999 0.745400 O\n0.916743 0.000000 0.803723 O\n0.576549 0.499999 0.441713 O\n0.193037 0.000000 0.112711 O\n0.862253 0.499999 0.426351 O\n0.562835 0.499999 0.141233 O\n0.253524 0.499999 0.779358 O\n0.883486 0.000000 0.080126 O\n0.220683 0.499999 0.470435 O\n",
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"structure_string": "K4 V5 Cu1 Cl1 O15\n1.0\n5.296948 0.000000 -0.000000\n-0.000000 8.942242 0.000000\n0.000000 -0.000000 8.942242\nK V Cu Cl O\n4 5 1 1 15\ndirect\n0.419628 0.681251 0.155748 K\n0.419628 0.844252 0.681251 K\n0.419628 0.155748 0.318749 K\n0.419628 0.318749 0.844252 K\n0.863574 0.500000 0.500000 V\n0.895222 0.138653 0.629135 V\n0.895222 0.370864 0.138653 V\n0.895222 0.629135 0.861347 V\n0.895222 0.861347 0.370864 V\n0.830419 0.000000 0.000000 Cu\n0.297179 0.000000 0.000000 Cl\n0.790970 0.197136 0.096289 O\n0.168774 0.500000 0.500000 O\n0.767001 0.314832 0.581751 O\n0.208409 0.620735 0.860473 O\n0.767001 0.581751 0.685168 O\n0.790970 0.903711 0.197136 O\n0.771677 0.500000 -0.000000 O\n0.767001 0.418249 0.314832 O\n0.208409 0.139527 0.620735 O\n0.767001 0.685168 0.418249 O\n0.771677 0.000000 0.500000 O\n0.208409 0.860473 0.379265 O\n0.790970 0.802864 0.903711 O\n0.208409 0.379265 0.139527 O\n0.790970 0.096289 0.802864 O\n",
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.347755 0.000000 -0.000000\n-1.673877 2.899242 -0.000029\n-0.000000 -0.000342 36.019838\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333349 0.666703 0.332343 Te\n0.333375 0.666753 0.226756 Te\n0.333362 0.666727 0.093342 Mo\n0.666695 0.333393 0.279582 Mo\n0.333320 0.666641 0.473474 W\n0.666622 0.333248 0.656545 W\n0.333296 0.666596 0.703003 Se\n0.666646 0.333293 0.426947 Se\n0.666665 0.333332 0.519977 Se\n0.333274 0.666551 0.610039 Se\n0.666678 0.333357 0.051246 S\n0.666702 0.333405 0.135495 S\n",
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{
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"created_at": "2022-09-04T14:37:42.419676Z",
"updated_at": "2022-09-04T14:37:42.419695Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.318470 -0.000001 -0.000001\n-1.659236 2.873941 0.000062\n-0.000009 0.000844 38.744217\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333324 0.666650 0.331988 Te\n0.333337 0.666677 0.233012 Te\n0.333317 0.666635 0.092904 Mo\n0.333291 0.666582 0.469975 Mo\n0.666671 0.333342 0.282454 Mo\n0.666703 0.333410 0.657505 W\n0.666694 0.333389 0.049888 Se\n0.666681 0.333365 0.136183 Se\n0.333316 0.666634 0.696957 S\n0.666669 0.333338 0.430571 S\n0.666661 0.333322 0.509473 S\n0.333324 0.666648 0.617838 S\n",
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"structure_string": "Li2 Fe1 Cu1 C6 N6\n1.0\n6.281258 -0.000000 3.626486\n2.093753 5.922027 3.626486\n-0.000000 -0.000000 7.252972\nLi Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750001 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.817441 0.182560 0.817441 C\n0.182559 0.817441 0.817441 C\n0.817441 0.182560 0.182560 C\n0.182560 0.182560 0.817440 C\n0.182559 0.817441 0.182560 C\n0.817440 0.817441 0.182560 C\n0.702821 0.702821 0.297180 N\n0.297179 0.702821 0.297180 N\n0.702821 0.297179 0.297180 N\n0.297179 0.297179 0.702821 N\n0.297179 0.702821 0.702821 N\n0.702821 0.297179 0.702821 N\n",
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"created_at": "2022-09-04T14:35:52.279831Z",
"updated_at": "2022-09-04T14:35:52.279855Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-Ca-H-O",
"density": 2.2379164133590663,
"density_atomic": 0.11617154145316609,
"volume": 421.79004760605744,
"volume_molar": 5.1838347711240385,
"formula_full": "Ca4 Al2 H22 C1 O20",
"formula_reduced": "Ca4Al2H22CO20",
"formula_anonymous": "AB2C4D20E22",
"energy_above_hull": 2.9574515771428573,
"spacegroup": 1
}
]
}