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{
"id": "jvasp-28493",
"created_at": "2022-09-04T14:37:33.920274Z",
"updated_at": "2022-09-04T14:37:33.920312Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.235943 0.000000 -0.000635\n-1.617965 2.802345 -0.000826\n-0.007244 -0.013544 19.667275\nMo W Se S\n1 2 2 4\ndirect\n0.665946 0.331627 0.343164 Mo\n0.332295 0.666124 0.026893 W\n0.335070 0.668866 0.670875 W\n0.667767 0.334854 0.583558 Se\n0.669051 0.336231 0.758182 Se\n0.333175 0.665556 0.422131 S\n0.665053 0.332193 -0.052448 S\n0.666205 0.333394 0.106252 S\n0.332053 0.664367 0.264231 S\n",
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{
"id": "jvasp-28529",
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"structure_string": "Mo1 W2 Se4 S2\n1.0\n3.283657 0.000000 0.000000\n-1.641829 2.840593 -0.135593\n0.000000 -0.981344 19.494930\nMo W Se S\n1 2 4 2\ndirect\n0.221820 0.443641 0.012916 Mo\n0.446382 0.892765 0.685475 W\n0.665107 0.330215 0.342544 W\n0.361143 0.722288 0.429998 Se\n0.750314 0.500625 0.598017 Se\n0.809095 0.618188 0.772884 Se\n0.302407 0.604815 0.255102 Se\n0.528554 0.057105 0.933781 S\n0.581782 0.163561 0.092126 S\n",
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"formula_full": "Mo1 W2 Se4 S2",
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{
"id": "jvasp-28489",
"created_at": "2022-09-04T14:37:34.016176Z",
"updated_at": "2022-09-04T14:37:34.016189Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.401946 -0.001693 0.001424\n-1.699549 2.944059 0.131195\n-0.010898 1.069891 20.476971\nTe Mo W Se\n2 1 2 4\ndirect\n0.808848 0.617100 0.921874 Te\n0.746998 0.493045 0.105722 Te\n0.444597 0.888419 0.013794 Mo\n0.224839 0.450634 0.673925 W\n0.663873 0.327563 0.353254 W\n0.303282 0.606242 0.434290 Se\n0.585434 0.171964 0.592864 Se\n0.530922 0.062652 0.754947 Se\n0.357813 0.715585 0.272169 Se\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Mo-Se-Te-W",
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"density_atomic": 0.04399929332914076,
"volume": 204.54873974167432,
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"formula_full": "Te2 Mo1 W2 Se4",
"formula_reduced": "Te2Mo(WSe2)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 160
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{
"id": "jvasp-56953",
"created_at": "2022-09-04T14:37:29.983219Z",
"updated_at": "2022-09-04T14:37:29.983238Z",
"structure_string": "Rb2 Pd1 I2 Br4\n1.0\n6.829511 0.007271 -2.675316\n-3.652567 6.043290 -1.984185\n0.004394 -0.007271 7.334816\nRb Pd I Br\n2 1 2 4\ndirect\n0.499999 0.250000 0.750000 Rb\n0.499999 0.750000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n-0.000000 0.332001 0.332001 I\n-0.000001 0.667999 0.668000 I\n-0.000001 0.787829 0.212172 Br\n0.575656 0.787829 0.787829 Br\n-0.000001 0.212171 0.787829 Br\n0.424343 0.212171 0.212171 Br\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Br-I-Pd-Rb",
"density": 4.66526586658013,
"density_atomic": 0.02972023662761507,
"volume": 302.8239684887803,
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"formula_full": "Rb2 Pd1 I2 Br4",
"formula_reduced": "Rb2Pd(IBr2)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 139
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{
"id": "jvasp-28528",
"created_at": "2022-09-04T14:37:27.521556Z",
"updated_at": "2022-09-04T14:37:27.521585Z",
"structure_string": "Mo2 W1 Se4 S2\n1.0\n3.282850 0.000000 0.000000\n-1.641426 2.839826 -0.135196\n0.000000 -0.978205 19.462306\nMo W Se S\n2 1 4 2\ndirect\n0.221861 0.443723 0.012683 Mo\n0.445942 0.891884 0.685440 Mo\n0.665506 0.331012 0.342809 W\n0.361499 0.723002 0.430431 Se\n0.750110 0.500222 0.598340 Se\n0.808418 0.616837 0.772493 Se\n0.302851 0.605706 0.255206 Se\n0.528642 0.057281 0.933398 S\n0.581772 0.163545 0.092038 S\n",
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"elements": [
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"density": 6.932599858014419,
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"volume": 181.0075286240967,
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"formula_full": "Mo2 W1 Se4 S2",
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{
"id": "jvasp-28490",
"created_at": "2022-09-04T14:37:33.384316Z",
"updated_at": "2022-09-04T14:37:33.384340Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.405355 0.000001 -0.000001\n-1.702677 2.949148 -0.000315\n-0.000006 -0.002771 29.155046\nTe Mo W Se\n2 1 2 4\ndirect\n0.333527 0.667057 0.411306 Te\n0.333413 0.666830 0.282003 Te\n0.333104 0.666210 0.110117 Mo\n0.333399 0.666801 0.584170 W\n0.666804 0.333610 0.346659 W\n0.666384 0.332771 0.053677 Se\n0.666662 0.333327 0.527379 Se\n0.666495 0.332991 0.166666 Se\n0.666800 0.333604 0.640866 Se\n",
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"elements": [
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"density_atomic": 0.03073758542788292,
"volume": 292.8011382389148,
"volume_molar": 19.592107435144037,
"formula_full": "Te2 Mo1 W2 Se4",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-28532",
"created_at": "2022-09-04T14:37:28.461349Z",
"updated_at": "2022-09-04T14:37:28.461370Z",
"structure_string": "Mo2 W1 Se4 S2\n1.0\n3.278356 0.000000 -0.000000\n-1.639178 2.839141 -0.000010\n-0.000000 -0.000104 28.328847\nMo W Se S\n2 1 4 2\ndirect\n0.333307 0.666615 0.115413 Mo\n0.666675 0.333348 0.349536 Mo\n0.333332 0.666662 0.575997 W\n0.333343 0.666687 0.409202 Se\n0.666643 0.333282 0.055796 Se\n0.666641 0.333281 0.175108 Se\n0.333337 0.666674 0.289853 Se\n0.666661 0.333320 0.521386 S\n0.666668 0.333333 0.630550 S\n",
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"density": 4.759055835980812,
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"volume": 263.6768322303864,
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"formula_full": "Mo2 W1 Se4 S2",
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{
"id": "jvasp-28480",
"created_at": "2022-09-04T14:37:28.235058Z",
"updated_at": "2022-09-04T14:37:28.235081Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n3.405283 -0.000540 -0.001245\n-1.702263 2.946101 -0.136943\n0.010262 -1.022129 20.470708\nTe Mo W Se\n2 2 1 4\ndirect\n0.525050 0.049875 -0.077057 Te\n0.586477 0.173091 0.106747 Te\n0.222430 0.444790 0.014789 Mo\n0.668901 0.337632 0.353042 Mo\n0.441988 0.884198 0.673088 W\n0.362551 0.725092 0.433784 Se\n0.748185 0.496450 0.591972 Se\n0.802452 0.605287 0.754254 Se\n0.308563 0.616781 0.272222 Se\n",
"nsites": 9,
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"elements": [
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],
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"volume": 204.8708464800317,
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"formula_full": "Te2 Mo2 W1 Se4",
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{
"id": "jvasp-28481",
"created_at": "2022-09-04T14:37:29.617481Z",
"updated_at": "2022-09-04T14:37:29.617505Z",
"structure_string": "Te4 Mo2 W1 Se2\n1.0\n3.485355 -0.000000 0.000000\n-1.742678 3.013983 -0.000000\n0.000000 -0.000000 25.726147\nTe Mo W Se\n4 2 1 2\ndirect\n0.672559 0.345118 0.011105 Te\n0.671248 0.342498 0.539609 Te\n0.671248 0.342498 0.154356 Te\n0.672559 0.345118 0.682860 Te\n0.338717 0.677436 0.082685 Mo\n0.338717 0.677436 0.611281 Mo\n0.656500 0.313002 0.346982 W\n0.322521 0.645043 0.410303 Se\n0.322521 0.645043 0.283662 Se\n",
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"formula_full": "Te4 Mo2 W1 Se2",
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{
"id": "jvasp-10248",
"created_at": "2022-09-04T14:37:27.750859Z",
"updated_at": "2022-09-04T14:37:27.750880Z",
"structure_string": "Rb4 Li4 Ge2 O8\n1.0\n5.634077 -0.007477 0.020180\n0.485421 5.725029 -0.002865\n2.421459 0.807526 8.448091\nRb Li Ge O\n4 4 2 8\ndirect\n0.470895 0.848848 0.729184 Rb\n0.529105 0.151152 0.270815 Rb\n0.784684 0.722627 0.022560 Rb\n0.215316 0.277374 0.977440 Rb\n0.072694 0.817505 0.560805 Li\n0.927307 0.182495 0.439194 Li\n0.305420 0.410771 0.579565 Li\n0.694580 0.589229 0.420434 Li\n0.855491 0.315065 0.725042 Ge\n0.144509 0.684936 0.274957 Ge\n0.015256 0.574295 0.722546 O\n0.984745 0.425705 0.277453 O\n0.897526 0.867056 0.393934 O\n0.102474 0.132945 0.606065 O\n0.270884 0.797961 0.077144 O\n0.729117 0.202039 0.922855 O\n0.369717 0.640912 0.388745 O\n0.630284 0.359088 0.611254 O\n",
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{
"id": "jvasp-28487",
"created_at": "2022-09-04T14:37:31.113582Z",
"updated_at": "2022-09-04T14:37:31.113604Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n3.427301 0.000000 0.000000\n-1.713650 2.968131 -0.000001\n0.000000 -0.000003 30.251481\nTe Mo W S\n4 1 2 2\ndirect\n0.333334 0.666668 0.415778 Te\n0.666660 0.333320 0.051340 Te\n0.666663 0.333326 0.174680 Te\n0.333334 0.666670 0.291847 Te\n0.333329 0.666657 0.112947 Mo\n0.333316 0.666631 0.574170 W\n0.666667 0.333335 0.353801 W\n0.666650 0.333298 0.524605 S\n0.666649 0.333297 0.623673 S\n",
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{
"id": "jvasp-28538",
"created_at": "2022-09-04T14:37:32.462245Z",
"updated_at": "2022-09-04T14:37:32.462268Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.235775 0.000000 0.000000\n-1.617887 2.802271 0.000000\n0.000000 0.000000 27.831213\nMo W Se S\n2 1 2 4\ndirect\n0.333377 0.666755 0.115522 Mo\n0.333377 0.666755 0.578443 Mo\n0.666556 0.333116 0.346982 W\n0.333222 0.666446 0.408677 Se\n0.333222 0.666446 0.285288 Se\n0.666696 0.333393 0.059785 S\n0.666722 0.333447 0.522635 S\n0.666722 0.333447 0.171330 S\n0.666696 0.333393 0.634179 S\n",
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"formula_full": "Mo2 W1 Se2 S4",
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}
]
}