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{
"id": "jvasp-28761",
"created_at": "2022-09-04T14:38:16.345862Z",
"updated_at": "2022-09-04T14:38:16.345894Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n3.225722 -0.000001 0.000000\n-1.612862 2.793461 0.002588\n-0.000001 -0.024961 25.322881\nMo W Se S\n3 1 2 6\ndirect\n0.333090 0.666179 0.005563 Mo\n0.333844 0.667686 0.495914 Mo\n0.666609 0.333220 0.250762 Mo\n0.666460 0.332921 0.750677 W\n0.333133 0.666266 0.818646 Se\n0.333110 0.666220 0.682709 Se\n0.333289 0.666582 0.312197 S\n0.666410 0.332820 -0.055895 S\n0.667169 0.334339 0.434484 S\n0.666443 0.332885 0.066995 S\n0.667191 0.334379 0.557370 S\n0.333252 0.666506 0.189327 S\n",
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{
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"structure_string": "Mo1 W1 Se2 S2\n1.0\n3.259055 0.000058 -0.001054\n-1.629486 2.822449 -0.000097\n0.005845 0.000186 12.969055\nMo W Se S\n1 1 2 2\ndirect\n0.666060 0.333855 0.550921 Mo\n0.333940 0.666147 0.050948 W\n0.667279 0.332676 0.919223 Se\n0.667279 0.332947 0.182672 Se\n0.332715 0.667313 0.670116 S\n0.332728 0.667067 0.431724 S\n",
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},
{
"id": "jvasp-28965",
"created_at": "2022-09-04T14:36:00.092908Z",
"updated_at": "2022-09-04T14:36:00.092925Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.223700 0.000001 0.000070\n-1.611850 2.791821 -0.000082\n0.000739 -0.000577 33.711179\nMo W Se S\n1 3 2 6\ndirect\n0.666680 0.333469 0.281489 Mo\n0.333404 0.666598 0.089748 W\n0.333206 0.666426 0.473270 W\n0.666713 0.333511 0.658410 W\n0.333332 0.666822 0.332230 Se\n0.333353 0.666770 0.230747 Se\n0.333371 0.666870 0.704794 S\n0.666744 0.333233 0.043367 S\n0.666548 0.333069 0.426841 S\n0.666726 0.333288 0.136179 S\n0.666527 0.333110 0.519681 S\n0.333392 0.666826 0.611993 S\n",
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],
"chemical_system": "Mo-S-Se-W",
"density": 5.460888777900931,
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"volume": 303.40044118575514,
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"formula_full": "Mo1 W3 Se2 S6",
"formula_reduced": "MoW3(SeS3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 4.397809386111111,
"spacegroup": 156
},
{
"id": "jvasp-28758",
"created_at": "2022-09-04T14:38:30.601232Z",
"updated_at": "2022-09-04T14:38:30.601261Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225266 0.000000 0.000000\n-1.612633 2.793205 -0.000325\n0.000000 -0.004148 32.877324\nMo W Se S\n2 2 2 6\ndirect\n0.333489 0.666975 0.089969 Mo\n0.666662 0.333320 0.279463 Mo\n0.333437 0.666870 0.468520 W\n0.666417 0.332830 0.664966 W\n0.333126 0.666250 0.717259 Se\n0.333037 0.666072 0.612608 Se\n0.333285 0.666568 0.326780 S\n0.666543 0.333081 0.042683 S\n0.666746 0.333487 0.420953 S\n0.667120 0.334238 0.137296 S\n0.666817 0.333629 0.516110 S\n0.333333 0.666666 0.232142 S\n",
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"elements": [
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"volume": 296.18618940968685,
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"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-29165",
"created_at": "2022-09-04T14:38:34.561412Z",
"updated_at": "2022-09-04T14:38:34.561439Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.258384 -0.000023 -0.000446\n-1.629180 2.821858 0.002103\n0.003424 -0.016448 25.723006\nMo W Se S\n2 2 4 4\ndirect\n0.332368 0.665800 0.996272 Mo\n0.333876 0.667121 0.505096 Mo\n0.666551 0.333440 0.255503 W\n0.667195 0.333639 0.746048 W\n0.333224 0.666769 0.321912 Se\n0.665721 0.332491 0.930272 Se\n0.665693 0.332447 0.062284 Se\n0.333218 0.666780 0.189074 Se\n0.333841 0.666935 0.806446 S\n0.667212 0.333804 0.444992 S\n0.667204 0.333773 0.565176 S\n0.333885 0.667009 0.685674 S\n",
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"elements": [
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"volume": 236.5143862006001,
"volume_molar": 11.869357712208462,
"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.670340438888889,
"spacegroup": 156
},
{
"id": "jvasp-28956",
"created_at": "2022-09-04T14:38:34.798590Z",
"updated_at": "2022-09-04T14:38:34.798610Z",
"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",
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"elements": [
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"chemical_system": "Mo-S-Se-W",
"density": 5.5501287363815255,
"density_atomic": 0.03654689306828847,
"volume": 328.3452844425873,
"volume_molar": 16.477846006629157,
"formula_full": "Mo2 W2 Se6 S2",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-29174",
"created_at": "2022-09-04T14:38:34.449792Z",
"updated_at": "2022-09-04T14:38:34.449809Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n3.291698 -0.000000 -0.000000\n-1.645848 2.850664 0.000025\n-0.000000 0.000266 34.447399\nMo W Se S\n1 3 6 2\ndirect\n0.333233 0.666467 0.095021 Mo\n0.333336 0.666671 0.467011 W\n0.666653 0.333305 0.280914 W\n0.666779 0.333556 0.659974 W\n0.333438 0.666879 0.709147 Se\n0.666568 0.333135 0.046131 Se\n0.666660 0.333319 0.417795 Se\n0.666556 0.333110 0.143958 Se\n0.666671 0.333342 0.516235 Se\n0.333457 0.666915 0.610741 Se\n0.333323 0.666644 0.325693 S\n0.333327 0.666654 0.236129 S\n",
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"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
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},
{
"id": "jvasp-29173",
"created_at": "2022-09-04T14:38:34.721409Z",
"updated_at": "2022-09-04T14:38:34.721429Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n3.263586 -0.000000 0.000000\n-1.631793 2.826385 -0.000029\n0.000000 -0.000379 36.598805\nMo W Se S\n1 3 4 4\ndirect\n0.333305 0.666607 0.093905 Mo\n0.333314 0.666626 0.469698 W\n0.666691 0.333380 0.281797 W\n0.666692 0.333383 0.657530 W\n0.666643 0.333282 0.047838 Se\n0.666644 0.333285 0.422999 Se\n0.666647 0.333289 0.140293 Se\n0.666646 0.333288 0.516299 Se\n0.333358 0.666716 0.324313 S\n0.333357 0.666713 0.699754 S\n0.333357 0.666712 0.239277 S\n0.333354 0.666708 0.615042 S\n",
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"volume": 337.5928860121886,
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"formula_full": "Mo1 W3 Se4 S4",
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{
"id": "jvasp-37273",
"created_at": "2022-09-04T14:37:57.310147Z",
"updated_at": "2022-09-04T14:37:57.310167Z",
"structure_string": "Sm1 Mo6 S8\n1.0\n4.564402 -2.635258 -3.829224\n-0.000000 5.270518 -3.829224\n4.564402 2.635259 3.829224\nSm Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.438201 0.579675 0.225620 Mo\n0.774380 0.438201 0.420324 Mo\n0.420323 0.225619 0.438202 Mo\n0.579675 0.774380 0.561798 Mo\n0.225619 0.561798 0.579675 Mo\n0.561799 0.420325 0.774381 Mo\n0.628513 0.246860 0.125965 S\n0.759127 0.759127 0.240872 S\n0.125964 0.371486 0.246860 S\n0.246860 0.874036 0.371486 S\n0.753140 0.125964 0.628514 S\n0.874034 0.628514 0.753140 S\n0.240873 0.240872 0.759127 S\n0.371486 0.753140 0.874036 S\n",
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"formula_full": "Sm1 Mo6 S8",
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{
"id": "jvasp-57789",
"created_at": "2022-09-04T14:37:32.354782Z",
"updated_at": "2022-09-04T14:37:32.354808Z",
"structure_string": "Sn1 Mo6 S8\n1.0\n6.570381 0.014807 0.049027\n0.048773 6.570216 0.049027\n0.014884 0.014808 6.570546\nSn Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.227277 0.416791 0.561442 Mo\n0.583208 0.438559 0.772724 Mo\n0.438558 0.772724 0.583210 Mo\n0.561441 0.227278 0.416791 Mo\n0.416790 0.561442 0.227278 Mo\n0.772722 0.583210 0.438559 Mo\n0.758388 0.758390 0.758390 S\n0.874546 0.257079 0.620373 S\n0.257077 0.620372 0.874548 S\n0.620371 0.874548 0.257079 S\n0.125452 0.742923 0.379629 S\n0.742922 0.379629 0.125454 S\n0.241611 0.241611 0.241611 S\n0.379628 0.125453 0.742923 S\n",
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"volume": 283.628469801076,
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"formula_full": "Sn1 Mo6 S8",
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{
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"created_at": "2022-09-04T14:36:01.217692Z",
"updated_at": "2022-09-04T14:36:01.217722Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n6.604880 -0.042952 0.101854\n0.166315 6.603058 0.105754\n0.024172 0.018570 6.605994\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.562898 0.417871 0.230213 Mo\n0.582125 0.769813 0.437082 Mo\n0.417875 0.230187 0.562916 Mo\n0.769794 0.437117 0.582100 Mo\n0.230207 0.562884 0.417898 Mo\n0.437103 0.582129 0.769785 Mo\n0.257345 0.875429 0.616708 S\n0.742656 0.124572 0.383291 S\n0.616671 0.257356 0.875423 S\n0.383330 0.742644 0.124575 S\n0.754655 0.754700 0.754583 S\n0.245346 0.245301 0.245415 S\n0.875452 0.616680 0.257323 S\n0.124548 0.383320 0.742675 S\n",
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],
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"volume": 288.12145780183346,
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"formula_full": "Sr1 Mo6 S8",
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},
{
"id": "jvasp-57709",
"created_at": "2022-09-04T14:38:32.125258Z",
"updated_at": "2022-09-04T14:38:32.125285Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n6.604856 0.004857 0.120291\n0.118209 6.603801 0.120291\n0.004940 0.004857 6.605950\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.769797 0.582108 0.437103 Mo\n0.437104 0.769797 0.582107 Mo\n0.582108 0.437104 0.769796 Mo\n0.417893 0.562897 0.230203 Mo\n0.562897 0.230204 0.417892 Mo\n0.230204 0.417893 0.562896 Mo\n0.754641 0.754641 0.754640 S\n0.875422 0.257346 0.616709 S\n0.257346 0.616710 0.875421 S\n0.616710 0.875422 0.257346 S\n0.124579 0.742655 0.383291 S\n0.742655 0.383291 0.124579 S\n0.245360 0.245360 0.245360 S\n0.383291 0.124579 0.742654 S\n",
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"elements": [
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],
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"formula_full": "Sr1 Mo6 S8",
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]
}