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{
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{
"id": "jvasp-28727",
"created_at": "2022-09-04T14:37:30.038220Z",
"updated_at": "2022-09-04T14:37:30.038243Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.256783 0.000005 -0.000085\n-1.628388 2.820503 -0.000052\n-0.000901 -0.001368 34.673401\nMo Se S\n4 4 4\ndirect\n0.333309 0.666656 0.094797 Mo\n0.333351 0.666698 0.471703 Mo\n0.666647 0.333302 0.279756 Mo\n0.666690 0.333344 0.656662 Mo\n0.333366 0.666689 0.328749 Se\n0.666632 0.333311 0.422709 Se\n0.666725 0.333394 0.520681 Se\n0.333274 0.666606 0.230777 Se\n0.333390 0.666688 0.701214 S\n0.666609 0.333312 0.050244 S\n0.666673 0.333332 0.139406 S\n0.333325 0.666668 0.612052 S\n",
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{
"id": "jvasp-28725",
"created_at": "2022-09-04T14:37:29.680612Z",
"updated_at": "2022-09-04T14:37:29.680667Z",
"structure_string": "Mo4 Se6 S2\n1.0\n3.291683 0.000000 -0.000004\n-1.645841 2.850675 -0.000016\n-0.000045 -0.000051 34.925621\nMo Se S\n4 6 2\ndirect\n0.333324 0.666644 0.096624 Mo\n0.333333 0.666663 0.468767 Mo\n0.666668 0.333337 0.279275 Mo\n0.666677 0.333359 0.658249 Mo\n0.333344 0.666686 0.327549 Se\n0.333354 0.666709 0.706470 Se\n0.666668 0.333336 0.420493 Se\n0.666664 0.333323 0.517041 Se\n0.333329 0.666661 0.231014 Se\n0.333337 0.666680 0.609966 Se\n0.666655 0.333310 0.052696 S\n0.666656 0.333305 0.140607 S\n",
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"formula_full": "Mo4 Se6 S2",
"formula_reduced": "Mo2Se3S",
"formula_anonymous": "AB2C3",
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"spacegroup": 156
},
{
"id": "jvasp-28550",
"created_at": "2022-09-04T14:37:52.663568Z",
"updated_at": "2022-09-04T14:37:52.663587Z",
"structure_string": "Mo3 Se2 S4\n1.0\n3.233971 0.000000 0.000000\n-1.616986 2.800692 0.000000\n0.000000 0.000000 27.810045\nMo Se S\n3 2 4\ndirect\n0.333324 0.666652 0.115606 Mo\n0.333324 0.666652 0.578359 Mo\n0.666660 0.333323 0.346982 Mo\n0.333328 0.666661 0.408356 Se\n0.333328 0.666661 0.285609 Se\n0.666665 0.333329 0.059806 S\n0.666648 0.333296 0.522485 S\n0.666648 0.333296 0.171480 S\n0.666665 0.333329 0.634157 S\n",
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"elements": [
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"density": 3.7840583646210746,
"density_atomic": 0.03573052075141245,
"volume": 251.88549762864076,
"volume_molar": 16.854332468025788,
"formula_full": "Mo3 Se2 S4",
"formula_reduced": "Mo3(SeS2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.6320071592592575,
"spacegroup": 187
},
{
"id": "jvasp-28541",
"created_at": "2022-09-04T14:37:39.682171Z",
"updated_at": "2022-09-04T14:37:39.682200Z",
"structure_string": "Mo3 Se4 S2\n1.0\n3.282026 0.000000 0.000000\n-1.641013 2.838952 -0.137413\n0.000000 -0.964125 19.441648\nMo Se S\n3 4 2\ndirect\n0.221243 0.442484 0.012831 Mo\n0.446499 0.892996 0.685227 Mo\n0.665577 0.331153 0.342874 Mo\n0.361454 0.722906 0.430091 Se\n0.750616 0.501226 0.598011 Se\n0.809014 0.618025 0.772389 Se\n0.303028 0.606055 0.255677 Se\n0.527986 0.055970 0.933453 S\n0.581196 0.162391 0.092289 S\n",
"nsites": 9,
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"elements": [
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"density": 6.136200859026367,
"density_atomic": 0.04980272059436933,
"volume": 180.7130191401137,
"volume_molar": 12.09199153807043,
"formula_full": "Mo3 Se4 S2",
"formula_reduced": "Mo3(Se2S)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 160
},
{
"id": "jvasp-119166",
"created_at": "2022-09-04T14:38:51.862133Z",
"updated_at": "2022-09-04T14:38:51.862160Z",
"structure_string": "Mo6 Se4 S4\n1.0\n6.576512 -0.087911 -0.203118\n-0.287198 6.550719 -0.231872\n-0.018846 -0.039118 6.588522\nMo Se S\n6 4 4\ndirect\n0.589385 0.458546 0.773615 Mo\n0.452739 0.774308 0.590031 Mo\n0.790727 0.603022 0.447642 Mo\n0.411607 0.546118 0.220755 Mo\n0.543693 0.221317 0.409732 Mo\n0.206669 0.407410 0.550042 Mo\n0.752539 0.379687 0.121364 Se\n0.365812 0.124242 0.750363 Se\n0.800201 0.805665 0.787164 Se\n0.200358 0.197314 0.214384 Se\n0.858573 0.279714 0.606534 S\n0.269708 0.607479 0.870448 S\n0.617761 0.869270 0.272437 S\n0.140219 0.725907 0.385486 S\n",
"nsites": 14,
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"elements": [
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"density": 5.9711004626532365,
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"volume": 283.58560006914774,
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"formula_full": "Mo6 Se4 S4",
"formula_reduced": "Mo3(SeS)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 1
},
{
"id": "jvasp-28748",
"created_at": "2022-09-04T14:38:33.486034Z",
"updated_at": "2022-09-04T14:38:33.486061Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.256815 -0.000000 0.000000\n-1.628408 2.820441 -0.000011\n0.000000 -0.000187 34.235916\nMo Se S\n4 4 4\ndirect\n0.333316 0.666633 0.094812 Mo\n0.333314 0.666632 0.469355 Mo\n0.666680 0.333362 0.282079 Mo\n0.666685 0.333373 0.656667 Mo\n0.333348 0.666699 0.331685 Se\n0.333350 0.666702 0.706229 Se\n0.333342 0.666688 0.232474 Se\n0.333352 0.666706 0.607053 Se\n0.666649 0.333299 0.049692 S\n0.666642 0.333286 0.424184 S\n0.666651 0.333301 0.139993 S\n0.666656 0.333312 0.514527 S\n",
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"density_atomic": 0.038158314666719845,
"volume": 314.47929775750606,
"volume_molar": 15.781988310013782,
"formula_full": "Mo4 Se4 S4",
"formula_reduced": "MoSeS",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-28376",
"created_at": "2022-09-04T14:35:58.066807Z",
"updated_at": "2022-09-04T14:35:58.066830Z",
"structure_string": "Mo2 Se2 S2\n1.0\n3.257087 0.000000 0.000000\n-1.628544 2.820691 0.000000\n0.000000 0.000000 12.955237\nMo Se S\n2 2 2\ndirect\n0.610622 0.221242 0.000000 Mo\n0.278247 0.556493 0.500000 Mo\n0.611580 0.223159 0.631117 Se\n0.611580 0.223159 0.368883 Se\n0.277287 0.554572 0.119367 S\n0.277287 0.554572 0.880633 S\n",
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"volume": 119.02281958802968,
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"formula_full": "Mo2 Se2 S2",
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"spacegroup": 187
},
{
"id": "jvasp-28601",
"created_at": "2022-09-04T14:37:43.242606Z",
"updated_at": "2022-09-04T14:37:43.242627Z",
"structure_string": "Mo4 Se6 S2\n1.0\n3.291637 0.000000 0.000000\n-1.645819 2.850633 -0.000158\n0.000000 -0.001926 34.317081\nMo Se S\n4 6 2\ndirect\n0.333325 0.666649 0.095124 Mo\n0.333338 0.666677 0.466917 Mo\n0.666644 0.333289 0.281086 Mo\n0.666690 0.333380 0.659790 Mo\n0.333392 0.666784 0.708868 Se\n0.666625 0.333248 0.046045 Se\n0.666639 0.333276 0.417799 Se\n0.666694 0.333386 0.144252 Se\n0.666706 0.333410 0.516048 Se\n0.333321 0.666643 0.610648 Se\n0.333355 0.666711 0.325839 S\n0.333267 0.666535 0.236330 S\n",
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"formula_full": "Mo4 Se6 S2",
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},
{
"id": "jvasp-28773",
"created_at": "2022-09-04T14:37:10.202841Z",
"updated_at": "2022-09-04T14:37:10.202862Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.257834 -0.000124 0.009504\n-1.628847 2.821421 -0.001843\n-0.075753 -0.025630 25.666487\nMo Se S\n4 4 4\ndirect\n0.333993 0.666991 0.005291 Mo\n0.332695 0.666399 0.496050 Mo\n0.667950 0.334058 0.246169 Mo\n0.665364 0.332556 0.755406 Mo\n0.332051 0.665863 0.821559 Se\n0.666031 0.333094 0.429897 Se\n0.666009 0.333035 0.562225 Se\n0.332019 0.665917 0.689232 Se\n0.334626 0.667373 0.306416 S\n0.667294 0.333664 -0.054957 S\n0.667342 0.333645 0.065509 S\n0.334621 0.667412 0.185951 S\n",
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"formula_full": "Mo4 Se4 S4",
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},
{
"id": "jvasp-102707",
"created_at": "2022-09-04T14:36:46.686766Z",
"updated_at": "2022-09-04T14:36:46.686788Z",
"structure_string": "Mo2 Se2 S2\n1.0\n3.263680 -0.000000 0.000000\n-1.631840 2.826429 0.000000\n0.000000 0.000000 12.902832\nMo Se S\n2 2 2\ndirect\n0.000000 0.000000 0.263261 Mo\n0.000000 0.000000 0.736738 Mo\n0.666667 0.333333 0.869354 Se\n0.333333 0.666667 0.130646 Se\n0.333333 0.666667 0.381914 S\n0.666667 0.333333 0.618086 S\n",
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"formula_full": "Mo2 Se2 S2",
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},
{
"id": "jvasp-111619",
"created_at": "2022-09-04T14:38:37.204162Z",
"updated_at": "2022-09-04T14:38:37.204175Z",
"structure_string": "Sb1 Mo6 S8\n1.0\n6.535687 0.009603 -0.022999\n-0.023114 6.535653 -0.022999\n0.009555 0.009603 6.535720\nSb Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sb\n0.775128 0.583352 0.440321 Mo\n0.440322 0.775127 0.583352 Mo\n0.583353 0.440321 0.775128 Mo\n0.224872 0.416647 0.559678 Mo\n0.559679 0.224872 0.416647 Mo\n0.416648 0.559678 0.224872 Mo\n0.762344 0.762343 0.762344 S\n0.237656 0.237656 0.237656 S\n0.256135 0.627210 0.872772 S\n0.872773 0.256135 0.627211 S\n0.627212 0.872772 0.256135 S\n0.743865 0.372788 0.127227 S\n0.127228 0.743864 0.372789 S\n0.372788 0.127227 0.743864 S\n",
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"formula_full": "Sb1 Mo6 S8",
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},
{
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"created_at": "2022-09-04T14:36:16.760758Z",
"updated_at": "2022-09-04T14:36:16.760784Z",
"structure_string": "Sb2 Mo4 S4\n1.0\n3.219211 0.000000 0.000000\n0.000000 6.308482 -1.758556\n0.000000 0.002335 9.498516\nSb Mo S\n2 4 4\ndirect\n0.750000 0.003309 0.662718 Sb\n0.250000 0.996690 0.337281 Sb\n0.750000 0.105064 0.113363 Mo\n0.750000 0.339032 0.520309 Mo\n0.250000 0.894935 0.886637 Mo\n0.250000 0.660967 0.479690 Mo\n0.250000 0.266441 0.992087 S\n0.250000 0.525125 0.690838 S\n0.750000 0.733557 0.007913 S\n0.750000 0.474874 0.309162 S\n",
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"formula_full": "Sb2 Mo4 S4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 11
}
]
}