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{
"id": "jvasp-86831",
"created_at": "2022-09-04T14:36:17.440713Z",
"updated_at": "2022-09-04T14:36:17.440735Z",
"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.457071 0.021304 -3.006107\n-3.881908 5.970305 -0.130952\n0.013797 -0.005308 8.348496\nTl P Au Se\n2 2 2 6\ndirect\n0.943195 0.285592 0.228788 Tl\n0.056804 0.714407 0.771212 Tl\n0.621676 0.030827 0.652504 P\n0.378324 0.969173 0.347497 P\n0.760275 0.760275 -0.000000 Au\n0.239725 0.239725 -0.000000 Au\n0.422825 0.764265 0.187090 Se\n0.518455 0.322601 0.327319 Se\n0.577175 0.235735 0.812910 Se\n0.481545 0.677398 0.672682 Se\n0.004717 0.808864 0.327319 Se\n0.995283 0.191136 0.672681 Se\n",
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{
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"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
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{
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"created_at": "2022-09-04T14:38:34.798590Z",
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"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291174 0.000000 0.000000\n-1.645587 2.850241 -0.000017\n-0.000002 -0.000203 35.002443\nMo W Se S\n2 2 6 2\ndirect\n0.333341 0.666682 0.468623 Mo\n0.666664 0.333331 0.279574 Mo\n0.333323 0.666649 0.096597 W\n0.666668 0.333338 0.658127 W\n0.333330 0.666663 0.327745 Se\n0.333339 0.666680 0.706527 Se\n0.666671 0.333342 0.420447 Se\n0.666677 0.333354 0.516791 Se\n0.333333 0.666668 0.231414 Se\n0.333332 0.666665 0.609664 Se\n0.666649 0.333300 0.052560 S\n0.666664 0.333330 0.140677 S\n",
"nsites": 12,
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],
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"density": 5.5501287363815255,
"density_atomic": 0.03654689306828847,
"volume": 328.3452844425873,
"volume_molar": 16.477846006629157,
"formula_full": "Mo2 W2 Se6 S2",
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{
"id": "jvasp-11122",
"created_at": "2022-09-04T14:38:14.122766Z",
"updated_at": "2022-09-04T14:38:14.122792Z",
"structure_string": "Rb2 U2 Ag2 Se6\n1.0\n4.224023 0.000000 0.000000\n-2.112011 7.477188 -0.000000\n0.000000 0.000000 10.849419\nRb U Ag Se\n2 2 2 6\ndirect\n0.253611 0.507222 0.250000 Rb\n0.746389 0.492779 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.456088 0.912177 0.750000 Ag\n0.543912 0.087824 0.250000 Ag\n0.372587 0.745174 0.539287 Se\n0.627413 0.254826 0.460713 Se\n0.627413 0.254826 0.039287 Se\n0.065306 0.130611 0.750000 Se\n0.934694 0.869389 0.250000 Se\n0.372587 0.745174 0.960713 Se\n",
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"elements": [
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],
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"density": 6.476549604437755,
"density_atomic": 0.03501952004739548,
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"volume_molar": 17.19652568581644,
"formula_full": "Rb2 U2 Ag2 Se6",
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{
"id": "jvasp-29076",
"created_at": "2022-09-04T14:37:34.239780Z",
"updated_at": "2022-09-04T14:37:34.239798Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.473716 0.000000 -0.000000\n-1.736857 3.008309 -0.000015\n-0.000000 -0.000203 38.896837\nTe Mo W S\n6 2 2 2\ndirect\n0.333362 0.666725 0.329521 Te\n0.333353 0.666708 0.704895 Te\n0.666644 0.333287 0.046689 Te\n0.666650 0.333298 0.141252 Te\n0.333355 0.666710 0.234532 Te\n0.333348 0.666698 0.609704 Te\n0.333318 0.666636 0.093826 Mo\n0.666686 0.333372 0.281845 Mo\n0.333312 0.666625 0.469636 W\n0.666686 0.333369 0.657510 W\n0.666642 0.333283 0.431454 S\n0.666649 0.333294 0.507885 S\n",
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],
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"density_atomic": 0.029522301220647352,
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{
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"created_at": "2022-09-04T14:36:50.958351Z",
"updated_at": "2022-09-04T14:36:50.958373Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n0.000000 8.984213 -0.068332\n4.224207 0.000000 0.000000\n0.000000 -4.056343 -10.118002\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.743767 0.750001 0.711921 Rb\n0.256232 0.250000 0.288079 Rb\n0.696548 0.250000 0.166378 Hf\n0.303451 0.750001 0.833622 Hf\n0.072930 0.250000 0.601827 Ag\n0.927070 0.750001 0.398172 Ag\n0.731606 0.250000 0.435178 Te\n0.904100 0.750001 0.135107 Te\n0.453377 0.750001 0.126274 Te\n0.268393 0.750001 0.564822 Te\n0.546623 0.250000 0.873726 Te\n0.095900 0.250000 0.864892 Te\n",
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"elements": [
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],
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"density_atomic": 0.031155808330680802,
"volume": 385.16092641971204,
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"formula_full": "Rb2 Hf2 Ag2 Te6",
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{
"id": "jvasp-46195",
"created_at": "2022-09-04T14:38:09.822878Z",
"updated_at": "2022-09-04T14:38:09.822893Z",
"structure_string": "Li3 Cr3 B3 O9\n1.0\n0.000000 8.091662 0.000572\n3.112178 0.000000 0.000000\n0.000000 -4.045368 -7.007850\nLi Cr B O\n3 3 3 9\ndirect\n0.021361 0.500000 0.729536 Li\n0.270465 0.500000 0.291824 Li\n0.708177 0.500000 0.978641 Li\n0.624644 0.000000 0.603062 Cr\n0.978415 0.000000 0.375354 Cr\n0.396937 0.000000 0.021581 Cr\n0.000001 0.000000 0.000001 B\n0.333336 0.500000 0.666667 B\n0.666665 0.500000 0.333333 B\n0.444596 0.500000 0.581140 O\n0.746835 0.500000 0.531633 O\n0.468364 0.500000 0.215203 O\n0.784793 0.500000 0.253162 O\n0.087464 0.000000 0.889199 O\n0.418864 0.500000 0.863457 O\n0.801735 0.000000 0.912536 O\n0.136546 0.500000 0.555406 O\n0.110799 0.000000 0.198268 O\n",
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"density_atomic": 0.10200072730631937,
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"formula_full": "Li3 Cr3 B3 O9",
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{
"id": "jvasp-57146",
"created_at": "2022-09-04T14:38:34.829408Z",
"updated_at": "2022-09-04T14:38:34.829435Z",
"structure_string": "Lu2 Se2 O6 F2\n1.0\n4.237650 -0.015621 -0.089715\n-0.765377 6.391849 -0.060448\n-0.593485 -0.353004 6.756262\nLu Se O F\n2 2 6 2\ndirect\n0.458601 0.368783 0.241367 Lu\n0.541398 0.631217 0.758632 Lu\n0.682719 0.864195 0.284211 Se\n0.317279 0.135806 0.715788 Se\n0.633994 0.674464 0.086550 O\n0.395165 0.017875 0.221888 O\n0.490214 0.682372 0.430477 O\n0.366004 0.325536 0.913448 O\n0.604833 0.982126 0.778110 O\n0.509784 0.317628 0.569521 O\n0.957072 0.339515 0.259572 F\n0.042927 0.660486 0.740427 F\n",
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{
"id": "jvasp-106373",
"created_at": "2022-09-04T14:38:39.029642Z",
"updated_at": "2022-09-04T14:38:39.029651Z",
"structure_string": "Cd1 In1 Ag1 Te3\n1.0\n7.297240 -0.011318 3.274498\n5.836117 4.380591 3.274498\n0.004193 0.001395 6.549384\nCd In Ag Te\n1 1 1 3\ndirect\n0.664553 0.664551 0.336109 Cd\n0.335384 0.335382 0.652533 In\n-0.000473 -0.000473 0.011552 Ag\n0.500921 0.500919 0.241421 Te\n0.162952 0.162950 0.592697 Te\n0.836672 0.836669 0.915687 Te\n",
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{
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"created_at": "2022-09-04T14:36:51.612018Z",
"updated_at": "2022-09-04T14:36:51.612037Z",
"structure_string": "Ba2 Na2 B2 O6\n1.0\n5.528362 0.002760 0.755211\n2.684356 4.832911 0.755211\n0.013624 0.008022 6.169039\nBa Na B O\n2 2 2 6\ndirect\n0.833867 0.833866 0.242816 Ba\n0.166133 0.166133 0.757184 Ba\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.832006 0.832006 0.751375 B\n0.167994 0.167994 0.248625 B\n0.888635 0.316331 0.210560 O\n0.683668 0.111364 0.789440 O\n0.111365 0.683668 0.789440 O\n0.316332 0.888635 0.210560 O\n0.701687 0.701687 0.680635 O\n0.298313 0.298313 0.319365 O\n",
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{
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"created_at": "2022-09-04T14:38:08.708319Z",
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"structure_string": "Ba2 Ca2 C2 O6\n1.0\n5.240012 0.000000 0.000000\n-2.620006 4.538041 0.000000\n0.000000 0.000000 13.161489\nBa Ca C O\n2 2 2 6\ndirect\n0.666699 0.333399 0.502726 Ba\n0.333300 0.666601 0.002726 Ba\n0.666631 0.333262 0.805131 Ca\n0.333368 0.666738 0.305131 Ca\n-0.000032 -0.000065 0.922121 C\n0.000032 0.000065 0.422121 C\n0.857327 0.714656 0.924009 O\n0.285250 0.142572 0.924007 O\n0.857321 0.142572 0.924007 O\n0.142672 0.285344 0.424009 O\n0.714749 0.857428 0.424007 O\n0.142677 0.857428 0.424007 O\n",
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{
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"created_at": "2022-09-04T14:37:34.134359Z",
"updated_at": "2022-09-04T14:37:34.134386Z",
"structure_string": "Rb2 U2 Cu2 S6\n1.0\n3.936696 0.000000 -0.000000\n-1.968348 7.229971 -0.000000\n-0.000000 0.000000 10.204110\nRb U Cu S\n2 2 2 6\ndirect\n0.259253 0.518505 0.250000 Rb\n0.740747 0.481495 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.463200 0.926399 0.750000 Cu\n0.536801 0.073601 0.250000 Cu\n0.378452 0.756905 0.556971 S\n0.621548 0.243095 0.443029 S\n0.621548 0.243095 0.056971 S\n0.057293 0.114588 0.750000 S\n0.942707 0.885412 0.250000 S\n0.378452 0.756905 0.943029 S\n",
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}
]
}