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{
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"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.383090 0.000000 0.000000\n-1.691545 2.929847 -0.000274\n0.000000 -0.003357 35.852679\nTe Mo W Se\n2 1 3 6\ndirect\n0.333276 0.666550 0.334163 Te\n0.333291 0.666581 0.229047 Te\n0.666618 0.333234 0.281601 Mo\n0.333022 0.666044 0.087712 W\n0.333395 0.666790 0.475359 W\n0.666999 0.333997 0.658243 W\n0.333753 0.667505 0.704566 Se\n0.666304 0.332606 0.041393 Se\n0.666652 0.333302 0.428958 Se\n0.666393 0.332786 0.134118 Se\n0.666776 0.333549 0.521723 Se\n0.333529 0.667059 0.611866 Se\n",
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{
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"updated_at": "2022-09-04T14:37:53.801173Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349620 -0.000010 -0.001784\n-1.674820 2.900864 0.002466\n0.012656 -0.015812 26.560376\nTe Mo Se S\n2 4 4 2\ndirect\n0.332527 0.666185 0.827015 Te\n0.332393 0.666099 0.683835 Te\n0.333967 0.667296 0.007974 Mo\n0.332759 0.665948 0.493302 Mo\n0.667483 0.333947 0.246239 Mo\n0.665801 0.332808 0.755399 Mo\n0.334187 0.667302 0.308941 Se\n0.666055 0.332592 0.430561 Se\n0.666139 0.332644 0.556038 Se\n0.334098 0.667254 0.183514 Se\n0.667250 0.333926 0.950846 S\n0.667346 0.333995 0.065086 S\n",
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{
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{
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{
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"updated_at": "2022-09-04T14:37:40.190858Z",
"structure_string": "Ba1 Al2 Si2 O8\n1.0\n2.670695 -4.625780 0.000000\n2.670695 4.625780 0.000000\n0.000000 0.000000 7.867749\nBa Al Si O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666668 0.333334 0.705851 Al\n0.333334 0.666668 0.294150 Al\n0.666668 0.333334 0.283509 Si\n0.333334 0.666668 0.716491 Si\n0.666668 0.333334 0.487278 O\n0.333334 0.666668 0.512722 O\n0.563938 0.988817 0.793529 O\n0.424879 0.436064 0.793529 O\n0.011185 0.575122 0.793529 O\n0.436064 0.011185 0.206471 O\n0.575123 0.563938 0.206471 O\n0.988816 0.424880 0.206471 O\n",
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"structure_string": "Fe2 H8 Br6 N2\n1.0\n0.000000 7.416255 0.018044\n6.089898 0.000000 0.000000\n0.000000 -3.691278 -6.433235\nFe H Br N\n2 8 6 2\ndirect\n0.000041 0.013181 0.000034 Fe\n0.999959 0.513181 0.999968 Fe\n0.466256 0.790166 0.800412 H\n0.334276 0.788665 0.533321 H\n0.334332 0.565657 0.667566 H\n0.199141 0.788778 0.665369 H\n0.800859 0.288778 0.334632 H\n0.665724 0.288665 0.466681 H\n0.665668 0.065657 0.332435 H\n0.533743 0.290166 0.199589 H\n0.202802 0.264922 0.874001 Br\n0.671092 0.264892 0.797126 Br\n0.125876 0.264908 0.328756 Br\n0.797197 0.764922 0.126001 Br\n0.328908 0.764892 0.202875 Br\n0.874124 0.764909 0.671246 Br\n0.666518 0.235833 0.333352 N\n0.333481 0.735833 0.666649 N\n",
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"structure_string": "Li8 Al4 B4 O16\n1.0\n0.000000 6.289959 -0.051089\n5.077885 0.000000 0.000000\n0.000000 -1.044724 -10.259528\nLi Al B O\n8 4 4 16\ndirect\n0.773956 0.327173 0.926913 Li\n0.226045 0.827172 0.573088 Li\n0.773956 0.172827 0.426913 Li\n0.896208 0.361120 0.210603 Li\n0.103793 0.861119 0.289398 Li\n0.103793 0.638879 0.789398 Li\n0.896208 0.138880 0.710603 Li\n0.226045 0.672826 0.073088 Li\n0.501845 0.848552 0.842589 Al\n0.501845 0.651447 0.342589 Al\n0.498156 0.348552 0.657411 Al\n0.498155 0.151447 0.157411 Al\n0.799915 0.821406 0.059499 B\n0.799916 0.678592 0.559499 B\n0.200085 0.321407 0.440501 B\n0.200086 0.178593 0.940501 B\n0.949139 0.798459 0.641581 O\n0.601916 0.357150 0.284395 O\n0.050862 0.298460 0.858419 O\n0.398085 0.857149 0.215605 O\n0.398085 0.642849 0.715605 O\n0.698721 0.808688 0.451383 O\n0.262360 0.912971 0.921811 O\n0.050862 0.201540 0.358419 O\n0.949139 0.701539 0.141581 O\n0.301279 0.191311 0.548617 O\n0.737641 0.087028 0.078189 O\n0.262360 0.587027 0.421811 O\n0.698722 0.691310 0.951383 O\n0.737641 0.412972 0.578189 O\n0.301279 0.308689 0.048617 O\n0.601916 0.142850 0.784395 O\n",
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{
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"structure_string": "Tm1 Mn6 Ga2 Sn4\n1.0\n2.674262 -4.631957 0.000000\n2.674262 4.631957 0.000000\n-0.000000 0.000000 8.738650\nTm Mn Ga Sn\n1 6 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 -0.000000 0.234960 Mn\n-0.000000 0.500000 0.765040 Mn\n0.500000 0.500000 0.765040 Mn\n0.500000 0.500000 0.234960 Mn\n-0.000000 0.500000 0.234960 Mn\n0.500000 -0.000000 0.765040 Mn\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.330850 Sn\n0.000000 0.000000 0.669149 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n",
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{
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"created_at": "2022-09-04T14:37:40.098289Z",
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"structure_string": "Sr2 Ta1 Cr1 O6\n1.0\n4.854988 -0.000000 2.803029\n1.618330 4.577327 2.803029\n0.000000 0.000000 5.606058\nSr Ta Cr O\n2 1 1 6\ndirect\n0.250001 0.249999 0.250000 Sr\n0.749999 0.750000 0.749999 Sr\n0.500001 0.500001 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.249022 0.750979 0.750977 O\n0.249022 0.750979 0.249023 O\n0.750978 0.249022 0.750978 O\n0.249023 0.249022 0.750978 O\n0.750978 0.249022 0.249023 O\n0.750977 0.750979 0.249024 O\n",
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"created_at": "2022-09-04T14:37:33.588043Z",
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"structure_string": "Li2 Al2 Si4 O12\n1.0\n5.086563 0.016106 1.369840\n1.507454 6.155196 0.793730\n0.020708 0.017262 6.386559\nLi Al Si O\n2 2 4 12\ndirect\n0.750000 0.271476 0.728524 Li\n0.249999 0.728525 0.271476 Li\n0.250000 0.092405 0.907595 Al\n0.749999 0.907596 0.092405 Al\n0.260054 0.612237 0.800306 Si\n0.239946 0.199695 0.387763 Si\n0.739945 0.387764 0.199694 Si\n0.760053 0.800306 0.612237 Si\n0.857428 0.192607 0.025481 O\n0.142571 0.807394 0.974519 O\n0.357429 0.025481 0.192607 O\n0.798990 0.903088 0.366707 O\n0.701008 0.633294 0.096913 O\n0.298991 0.366707 0.903087 O\n0.567953 0.625552 0.662939 O\n0.067953 0.662939 0.625552 O\n0.432046 0.374449 0.337062 O\n0.932046 0.337062 0.374449 O\n0.201009 0.096913 0.633293 O\n0.642570 0.974520 0.807394 O\n",
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"formula_full": "Li2 Al2 Si4 O12",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.4708641,
"spacegroup": 15
}
]
}