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{
"id": "jvasp-11114",
"created_at": "2022-09-04T14:37:32.927698Z",
"updated_at": "2022-09-04T14:37:32.927732Z",
"structure_string": "Sr2 Lu2 Cu2 S6\n1.0\n3.892563 0.000000 0.000000\n-1.946282 6.469782 0.000000\n0.000000 -0.000000 9.970818\nSr Lu Cu S\n2 2 2 6\ndirect\n0.251649 0.503300 0.750000 Sr\n0.748350 0.496700 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470712 0.941423 0.250000 Cu\n0.529288 0.058577 0.750000 Cu\n0.924413 0.848826 0.750000 S\n0.075587 0.151173 0.250000 S\n0.363670 0.727339 0.062151 S\n0.363670 0.727339 0.437849 S\n0.636329 0.272660 0.562151 S\n0.636329 0.272660 0.937849 S\n",
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{
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"structure_string": "Ba2 Y2 Ag2 Te6\n1.0\n4.517177 0.000000 0.000000\n-2.258588 7.521955 0.000000\n0.000000 0.000000 11.454225\nBa Y Ag Te\n2 2 2 6\ndirect\n0.243881 0.487762 0.250000 Ba\n0.756119 0.512237 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.532454 0.064908 0.250000 Ag\n0.467546 0.935091 0.750000 Ag\n0.360546 0.721092 0.950447 Te\n0.919799 0.839598 0.250000 Te\n0.639454 0.278907 0.450448 Te\n0.639454 0.278907 0.049552 Te\n0.360546 0.721092 0.549552 Te\n0.080201 0.160402 0.750000 Te\n",
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{
"id": "jvasp-35168",
"created_at": "2022-09-04T14:37:33.878775Z",
"updated_at": "2022-09-04T14:37:33.878803Z",
"structure_string": "Li2 Be2 B2 O6\n1.0\n4.639841 0.001593 0.003013\n2.267852 4.114677 -0.015198\n1.826048 1.498429 5.352627\nLi Be B O\n2 2 2 6\ndirect\n0.745700 0.127963 0.663418 Li\n0.254299 0.872038 0.336582 Li\n0.360050 0.727304 0.841728 Be\n0.639949 0.272697 0.158271 Be\n0.072147 0.403006 0.767233 B\n0.927853 0.596994 0.232767 B\n0.332695 0.099758 0.759517 O\n0.667304 0.900242 0.240482 O\n0.124803 0.690483 0.706552 O\n0.875197 0.309517 0.293448 O\n0.744800 0.422385 0.837957 O\n0.255200 0.577616 0.162042 O\n",
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{
"id": "jvasp-29048",
"created_at": "2022-09-04T14:37:14.631194Z",
"updated_at": "2022-09-04T14:37:14.631221Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.470626 -0.000000 0.000000\n-1.735312 3.005727 -0.000136\n0.000000 -0.001730 35.686146\nTe Mo W S\n6 2 2 2\ndirect\n0.333331 0.666659 0.340234 Te\n0.333366 0.666732 0.708893 Te\n0.666680 0.333357 0.033634 Te\n0.666601 0.333200 0.137176 Te\n0.333333 0.666667 0.236091 Te\n0.333374 0.666748 0.604811 Te\n0.333291 0.666580 0.085344 Mo\n0.333340 0.666679 0.472500 Mo\n0.666704 0.333406 0.288138 W\n0.666680 0.333358 0.656924 W\n0.666633 0.333264 0.430989 S\n0.666679 0.333354 0.514012 S\n",
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"density_atomic": 0.032234745859307946,
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"volume_molar": 18.68214127167091,
"formula_full": "Te6 Mo2 W2 S2",
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{
"id": "jvasp-28854",
"created_at": "2022-09-04T14:37:30.310056Z",
"updated_at": "2022-09-04T14:37:30.310083Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.509263 0.000000 -0.000000\n-1.754633 3.037974 0.001869\n-0.000000 0.023761 34.269035\nTe Mo W Se\n6 2 2 2\ndirect\n0.333166 0.666333 0.735888 Te\n0.667862 0.335724 0.022321 Te\n0.666077 0.332156 0.417816 Te\n0.666560 0.333120 0.129680 Te\n0.665421 0.330842 0.524786 Te\n0.334493 0.668987 0.628456 Te\n0.332577 0.665152 0.471287 Mo\n0.666677 0.333356 0.273435 Mo\n0.333559 0.667116 0.075959 W\n0.666887 0.333774 0.682237 W\n0.332796 0.665593 0.320597 Se\n0.333920 0.667839 0.226287 Se\n",
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{
"id": "jvasp-57054",
"created_at": "2022-09-04T14:37:30.288327Z",
"updated_at": "2022-09-04T14:37:30.288337Z",
"structure_string": "K2 Na2 Ti2 O6\n1.0\n5.480024 0.030424 0.344736\n0.619917 5.076415 2.704234\n0.018014 -0.018538 6.218591\nK Na Ti O\n2 2 2 6\ndirect\n0.250000 0.262333 0.475333 K\n0.750000 0.737665 0.524668 K\n0.250000 0.577466 0.845065 Na\n0.750000 0.422532 0.154935 Na\n0.749999 0.053213 0.893573 Ti\n0.250000 0.946785 0.106426 Ti\n0.495935 0.811284 0.946431 O\n0.995935 0.757716 0.053570 O\n0.004065 0.242282 0.946431 O\n0.504064 0.188713 0.053569 O\n0.250000 0.784865 0.430268 O\n0.749999 0.215133 0.569732 O\n",
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"volume": 173.11764232707367,
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{
"id": "jvasp-28670",
"created_at": "2022-09-04T14:37:32.498257Z",
"updated_at": "2022-09-04T14:37:32.498265Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223463 -0.000000 -0.000000\n-1.611732 2.791594 -0.000039\n-0.000000 -0.000459 33.597525\nMo W Se S\n2 2 2 6\ndirect\n0.333291 0.666582 0.095798 Mo\n0.666666 0.333335 0.659319 Mo\n0.333374 0.666747 0.466782 W\n0.666667 0.333333 0.281016 W\n0.333342 0.666684 0.710193 Se\n0.333326 0.666653 0.608391 Se\n0.333335 0.666671 0.327589 S\n0.666613 0.333226 0.049510 S\n0.666697 0.333392 0.420212 S\n0.666637 0.333274 0.142125 S\n0.666716 0.333432 0.513371 S\n0.333330 0.666661 0.234444 S\n",
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"density_atomic": 0.03969163733656641,
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"formula_full": "Mo2 W2 Se2 S6",
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{
"id": "jvasp-12600",
"created_at": "2022-09-04T14:37:31.937932Z",
"updated_at": "2022-09-04T14:37:31.937954Z",
"structure_string": "K2 H2 Se2 O6\n1.0\n5.001686 -0.009525 0.015840\n-0.136768 5.723962 -0.036810\n-1.996453 -2.259909 5.953121\nK H Se O\n2 2 2 6\ndirect\n0.358613 0.639808 0.221677 K\n0.641388 0.360193 0.778323 K\n0.265240 0.104129 0.053989 H\n0.734761 0.895871 0.946011 H\n0.945661 0.177417 0.329744 Se\n0.054340 0.822583 0.670256 Se\n0.240138 0.115197 0.900599 O\n0.759863 0.884803 0.099401 O\n0.848578 0.402680 0.223878 O\n0.151422 0.597320 0.776122 O\n0.283693 0.153140 0.322569 O\n0.716308 0.846860 0.677431 O\n",
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{
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"created_at": "2022-09-04T14:37:32.433669Z",
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"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.032506 -5.252455 0.000000\n3.032506 5.252455 0.000000\n0.000000 0.000000 6.146438\nBa Na H Pd\n2 2 6 2\ndirect\n0.333334 0.666668 0.250000 Ba\n0.666668 0.333334 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.833208 0.166793 0.250000 H\n0.333588 0.166793 0.250000 H\n0.833208 0.666414 0.250000 H\n0.166793 0.333588 0.750000 H\n0.666414 0.833208 0.750000 H\n0.166793 0.833208 0.750000 H\n0.666668 0.333334 0.250000 Pd\n0.333334 0.666668 0.750000 Pd\n",
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{
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"created_at": "2022-09-04T14:37:30.214281Z",
"updated_at": "2022-09-04T14:37:30.214305Z",
"structure_string": "Hf1 Ta1 N1 O3\n1.0\n3.525085 0.000000 0.000000\n0.000000 3.573251 0.000000\n0.000000 0.000000 5.257521\nHf Ta N O\n1 1 1 3\ndirect\n0.000000 0.000000 0.239738 Hf\n0.499999 0.500000 0.760309 Ta\n0.499999 0.000000 0.931369 N\n0.000000 0.500000 0.571138 O\n0.499999 0.000000 0.440579 O\n0.000000 0.500000 0.056867 O\n",
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{
"id": "jvasp-29060",
"created_at": "2022-09-04T14:37:29.483714Z",
"updated_at": "2022-09-04T14:37:29.483745Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223589 -0.000000 0.000000\n-1.611795 2.791706 -0.000261\n0.000000 -0.003110 33.814170\nMo W Se S\n2 2 2 6\ndirect\n0.333429 0.666858 0.469192 Mo\n0.666484 0.332971 0.278718 Mo\n0.333080 0.666161 0.094574 W\n0.667013 0.334025 0.660430 W\n0.666711 0.333420 0.418602 Se\n0.666810 0.333621 0.519781 Se\n0.333205 0.666413 0.324761 S\n0.333734 0.667470 0.706671 S\n0.666355 0.332711 0.048331 S\n0.666458 0.332917 0.140851 S\n0.333095 0.666194 0.232698 S\n0.333623 0.667248 0.614138 S\n",
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{
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"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225414 -0.000048 -0.000005\n-1.612749 2.793186 -0.000035\n-0.000051 -0.000442 33.071278\nMo W Se S\n2 2 2 6\ndirect\n0.333259 0.666556 0.091887 Mo\n0.333244 0.666433 0.468224 Mo\n0.666814 0.333575 0.280268 W\n0.666680 0.333442 0.662540 W\n0.333315 0.666694 0.714563 Se\n0.333358 0.666812 0.610471 Se\n0.333411 0.666761 0.327579 S\n0.666587 0.333206 0.044857 S\n0.666515 0.332969 0.421173 S\n0.666616 0.333280 0.138952 S\n0.666668 0.333289 0.515298 S\n0.333524 0.666992 0.232942 S\n",
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}
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}