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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.419196 0.000001 -0.000001\n-1.709596 2.960730 0.000027\n-0.000007 0.000364 39.717489\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333314 0.666628 0.327562 Te\n0.666662 0.333321 0.423248 Te\n0.666643 0.333285 0.517896 Te\n0.333327 0.666656 0.233366 Te\n0.333403 0.666808 0.093987 Mo\n0.666616 0.333233 0.280565 Mo\n0.666697 0.333396 0.657864 Mo\n0.333359 0.666717 0.470573 W\n0.333369 0.666741 0.698932 Se\n0.333386 0.666774 0.616634 Se\n0.666615 0.333229 0.056455 S\n0.666601 0.333201 0.131666 S\n",
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.350297 -0.000004 0.000004\n-1.675152 2.901435 -0.000016\n0.000042 -0.000222 36.160891\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333334 0.666672 0.332894 Te\n0.333329 0.666659 0.227183 Te\n0.333283 0.666616 0.094571 Mo\n0.666713 0.333388 0.655117 Mo\n0.333348 0.666675 0.473184 W\n0.666666 0.333331 0.280066 W\n0.333394 0.666742 0.701134 Se\n0.666671 0.333328 0.426866 Se\n0.666691 0.333359 0.519485 Se\n0.333365 0.666699 0.609053 Se\n0.666604 0.333263 0.052659 S\n0.666620 0.333287 0.136536 S\n",
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.314476 -0.000006 -0.000000\n-1.657243 2.870358 0.000006\n-0.000003 0.000062 37.499004\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333355 0.666707 0.333231 Te\n0.333359 0.666716 0.230368 Te\n0.333300 0.666597 0.093917 Mo\n0.333317 0.666634 0.469722 Mo\n0.666696 0.333389 0.281804 W\n0.666690 0.333380 0.657492 W\n0.333353 0.666702 0.702412 Se\n0.333363 0.666724 0.612501 Se\n0.666651 0.333297 0.053262 S\n0.666643 0.333281 0.428943 S\n0.666648 0.333292 0.134643 S\n0.666640 0.333274 0.510454 S\n",
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"structure_string": "Ti2 Al2 Cr1 Cu1 S8\n1.0\n6.061794 0.000416 3.492797\n-4.058256 5.920420 0.000000\n-0.000000 0.000000 6.985593\nTi Al Cr Cu S\n2 2 1 1 8\ndirect\n0.024464 0.006740 0.464397 Ti\n0.024464 0.006740 0.011138 Ti\n0.237243 0.608703 0.631378 Al\n0.494979 0.497241 0.002511 Al\n0.474701 0.002863 0.012650 Cr\n0.749703 0.376445 0.375149 Cu\n0.006648 0.754093 0.246676 S\n0.013373 0.249507 0.243314 S\n0.498071 0.252516 0.768812 S\n0.498071 0.252516 0.233116 S\n0.973972 0.221735 0.763014 S\n0.987270 0.756085 0.756365 S\n0.508518 0.757410 0.229417 S\n0.508518 0.757410 0.762065 S\n",
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"created_at": "2022-09-04T14:35:50.734251Z",
"updated_at": "2022-09-04T14:35:50.734276Z",
"structure_string": "Ti3 H24 C12 N3 O30\n1.0\n8.939816 0.000000 0.000000\n-4.469908 7.742107 -0.000000\n-0.000000 -0.000000 10.697885\nTi H C N O\n3 24 12 3 30\ndirect\n-0.000000 0.500000 0.833333 Ti\n0.500000 0.500000 0.166667 Ti\n0.500000 0.000000 0.500000 Ti\n0.079895 0.974562 0.888904 H\n0.897808 0.263302 0.346523 H\n0.736698 0.634506 0.679857 H\n0.920105 0.894666 0.777764 H\n0.263302 0.897808 0.986811 H\n0.263302 0.365495 0.679857 H\n0.974562 0.894666 0.222237 H\n0.025439 0.920105 0.444430 H\n0.079895 0.105334 0.777764 H\n0.634506 0.736698 0.653477 H\n0.736698 0.102192 0.986811 H\n0.634506 0.897808 0.013189 H\n0.102192 0.736698 0.346523 H\n0.025439 0.105334 0.222237 H\n0.102192 0.365495 0.320144 H\n0.894666 0.920105 0.555571 H\n0.105334 0.025439 0.111096 H\n0.974562 0.079895 0.444430 H\n0.920105 0.025439 0.888904 H\n0.365495 0.102192 0.013189 H\n0.365495 0.263302 0.653477 H\n0.105334 0.079895 0.555571 H\n0.897808 0.634506 0.320144 H\n0.894666 0.974562 0.111096 H\n0.213978 0.427955 0.000000 C\n0.310078 0.689923 0.666667 C\n0.786023 0.572045 0.000000 C\n0.689923 0.379845 0.000000 C\n0.213978 0.786023 0.666667 C\n0.620155 0.310078 0.333333 C\n0.379845 0.689923 0.333333 C\n0.786023 0.213978 0.666667 C\n0.572045 0.786023 0.333333 C\n0.310078 0.620155 0.000000 C\n0.427955 0.213978 0.333333 C\n0.689923 0.310078 0.666667 C\n0.000000 0.000000 0.833333 N\n0.000000 0.000000 0.166667 N\n0.000000 0.000000 0.500000 N\n0.749461 0.749461 0.666667 O\n0.453308 0.761692 0.608076 O\n-0.000000 0.250539 0.333333 O\n0.250540 0.000000 0.000000 O\n0.927642 0.280877 0.726510 O\n0.238308 0.546692 0.725257 O\n0.719124 0.072359 0.606824 O\n0.238308 0.691617 0.941411 O\n0.691617 0.453308 0.274743 O\n0.250540 0.250539 0.666667 O\n0.072359 0.353236 0.940158 O\n0.546692 0.308384 0.058590 O\n0.353236 0.280877 0.273491 O\n0.353236 0.072359 0.393176 O\n0.761692 0.453308 0.725257 O\n0.280877 0.927641 0.606824 O\n0.646765 0.719124 0.273491 O\n0.927642 0.646765 0.940158 O\n0.749461 0.000000 0.000000 O\n0.453309 0.691617 0.058590 O\n0.719124 0.646765 0.059842 O\n0.761692 0.308384 0.941411 O\n0.308384 0.546692 0.274743 O\n-0.000000 0.749461 0.333333 O\n0.072359 0.719124 0.726510 O\n0.546692 0.238308 0.608076 O\n0.691617 0.238308 0.391924 O\n0.308384 0.761692 0.391924 O\n0.280877 0.353236 0.059842 O\n0.646765 0.927641 0.393176 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ti",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ti",
"density": 1.87020358672584,
"density_atomic": 0.09724041911265233,
"volume": 740.4328432252901,
"volume_molar": 6.193042785041264,
"formula_full": "Ti3 H24 C12 N3 O30",
"formula_reduced": "TiH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy_above_hull": 4.085421107638889,
"spacegroup": 181
}
]
}