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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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"volume": 178.3472843296019,
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"formula_full": "Mo1 W2 Se2 S4",
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{
"id": "jvasp-10248",
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"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",
"nsites": 18,
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"elements": [
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"Ge",
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],
"chemical_system": "Ge-Li-O-Rb",
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"density_atomic": 0.0661115188553068,
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"formula_full": "Rb4 Li4 Ge2 O8",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
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{
"id": "jvasp-28529",
"created_at": "2022-09-04T14:37:27.324120Z",
"updated_at": "2022-09-04T14:37:27.324142Z",
"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",
"nsites": 9,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 7.722125314188117,
"density_atomic": 0.04961338216672043,
"volume": 181.40267014565686,
"volume_molar": 12.138137931744392,
"formula_full": "Mo1 W2 Se4 S2",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 160
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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",
"nsites": 9,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.601795524984109,
"density_atomic": 0.029245601362679164,
"volume": 307.7385856556556,
"volume_molar": 20.59161200112972,
"formula_full": "Te4 Mo1 W2 S2",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 156
},
{
"id": "jvasp-42296",
"created_at": "2022-09-04T14:37:28.380330Z",
"updated_at": "2022-09-04T14:37:28.380350Z",
"structure_string": "K2 Li4 Mn4 O8\n1.0\n0.000000 3.247522 0.020238\n12.493117 0.000000 0.000000\n0.000000 -0.323598 -5.398177\nK Li Mn O\n2 4 4 8\ndirect\n0.944574 0.250000 0.349146 K\n0.055425 0.750000 0.650854 K\n0.532286 0.643617 0.142460 Li\n0.532286 0.856384 0.142460 Li\n0.467713 0.356384 0.857540 Li\n0.467713 0.143617 0.857540 Li\n0.499999 0.500000 0.500000 Mn\n0.499999 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.957837 0.099837 0.718611 O\n0.042162 0.599837 0.281389 O\n0.042162 0.900163 0.281389 O\n0.577971 0.588917 0.828997 O\n0.577971 0.911083 0.828997 O\n0.422028 0.411083 0.171003 O\n0.422028 0.088917 0.171003 O\n0.957837 0.400163 0.718611 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 3.4412621386993147,
"density_atomic": 0.08221759070061253,
"volume": 218.93125116673966,
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"formula_full": "K2 Li4 Mn4 O8",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 11
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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",
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"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.7869961,
"spacegroup": 160
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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",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mo-S-Se-W",
"density": 4.759055835980812,
"density_atomic": 0.03413269161295252,
"volume": 263.6768322303864,
"volume_molar": 17.643322209358796,
"formula_full": "Mo2 W1 Se4 S2",
"formula_reduced": "Mo2W(Se2S)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 156
},
{
"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",
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"elements": [
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"density": 7.673771030410849,
"density_atomic": 0.0439301157516192,
"volume": 204.8708464800317,
"volume_molar": 13.708456390256682,
"formula_full": "Te2 Mo2 W1 Se4",
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"formula_anonymous": "AB2C2D4",
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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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"elements": [
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"density_atomic": 0.035663332827846346,
"volume": 252.36003722491958,
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"formula_full": "Mo2 W1 Se2 S4",
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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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"volume": 292.8011382389148,
"volume_molar": 19.592107435144037,
"formula_full": "Te2 Mo1 W2 Se4",
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},
{
"id": "jvasp-34736",
"created_at": "2022-09-04T14:37:11.006495Z",
"updated_at": "2022-09-04T14:37:11.006516Z",
"structure_string": "Ba2 Ag4 Hg4 O8\n1.0\n6.893174 0.000000 0.000000\n0.000000 6.893174 -0.000000\n0.000000 0.000000 7.097046\nBa Ag Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.250000 0.500000 Ag\n0.500000 0.000000 0.779732 Hg\n0.500000 0.000000 0.220268 Hg\n0.000000 0.500000 0.779732 Hg\n0.000000 0.500000 0.220268 Hg\n0.290612 0.209388 0.210747 O\n0.290612 0.790612 0.789254 O\n0.209388 0.709388 0.210747 O\n0.709388 0.209388 0.789254 O\n0.790612 0.290612 0.210747 O\n0.209388 0.290612 0.789254 O\n0.709388 0.790612 0.210747 O\n0.790612 0.709388 0.789254 O\n",
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],
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"formula_full": "Ba2 Ag4 Hg4 O8",
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},
{
"id": "jvasp-122105",
"created_at": "2022-09-04T14:38:54.919835Z",
"updated_at": "2022-09-04T14:38:54.919851Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.654376 0.019840 0.000000\n-5.340053 5.483950 0.000000\n-0.000000 -0.000000 7.070162\nRb Mo O F\n4 2 4 8\ndirect\n0.773750 0.226250 0.498033 Rb\n0.226251 0.773750 0.998033 Rb\n0.545926 0.454074 0.005738 Rb\n0.454075 0.545926 0.505738 Rb\n0.883638 0.116362 0.982921 Mo\n0.116363 0.883638 0.482922 Mo\n0.344927 0.105050 0.329041 O\n0.655074 0.894950 0.829040 O\n0.894951 0.655073 0.329041 O\n0.105050 0.344927 0.829040 O\n0.981691 0.018309 0.523740 F\n0.745870 0.254131 0.026989 F\n0.254131 0.745869 0.526989 F\n0.105876 0.344553 0.205249 F\n0.894125 0.655447 0.705249 F\n0.344553 0.105876 0.705249 F\n0.655448 0.894124 0.205249 F\n0.018309 0.981691 0.023740 F\n",
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"elements": [
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],
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"density": 4.184369897392364,
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"formula_full": "Rb4 Mo2 O4 F8",
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"spacegroup": 36
}
]
}