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{
"id": "jvasp-116800",
"created_at": "2022-09-04T14:38:43.232886Z",
"updated_at": "2022-09-04T14:38:43.232908Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n5.347297 0.000051 1.770960\n-0.000019 5.632832 -0.000130\n-0.155569 0.000122 9.426596\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.406263 0.000004 0.187494 Sr\n0.906263 0.500003 0.187495 Sr\n0.093734 0.499997 0.812516 Sr\n0.593734 -0.000003 0.812516 Sr\n0.499995 0.499999 0.000015 Mn\n0.999995 -0.000001 0.000013 Mn\n0.500019 0.749997 0.499990 Cu\n0.000020 0.249998 0.499990 Cu\n0.499979 0.250002 0.500000 Cu\n0.999981 0.750000 0.500000 Cu\n0.170881 0.999989 0.658260 S\n0.670882 0.499989 0.658259 S\n0.329129 0.500008 0.341719 S\n0.829129 0.000008 0.341720 S\n0.749999 0.750001 0.000004 O\n0.249999 0.750001 0.000004 O\n0.749999 0.250002 0.000004 O\n0.249999 0.250002 0.000004 O\n",
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{
"id": "jvasp-90333",
"created_at": "2022-09-04T14:35:48.081935Z",
"updated_at": "2022-09-04T14:35:48.081963Z",
"structure_string": "Ba2 Co1 Ag2 Se2 O2\n1.0\n4.106775 0.000000 -0.000000\n0.000000 4.106775 -0.000000\n-2.053388 -2.053388 10.731177\nBa Co Ag Se O\n2 1 2 2 2\ndirect\n0.587695 0.587695 0.175392 Ba\n0.412304 0.412304 0.824608 Ba\n0.000000 0.000000 0.000000 Co\n0.250000 0.749999 0.500000 Ag\n0.749999 0.250000 0.500000 Ag\n0.837535 0.837535 0.675072 Se\n0.162464 0.162464 0.324928 Se\n0.499999 0.000000 0.000000 O\n0.000000 0.499999 0.000000 O\n",
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"density_atomic": 0.049727122834478096,
"volume": 180.98774847596627,
"volume_molar": 12.110374412863829,
"formula_full": "Ba2 Co1 Ag2 Se2 O2",
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{
"id": "jvasp-90000",
"created_at": "2022-09-04T14:36:06.952003Z",
"updated_at": "2022-09-04T14:36:06.952013Z",
"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.286519 -0.000000 -0.000000\n-0.000000 4.286519 -0.000000\n-2.143259 -2.143259 9.817140\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.329683 0.329683 0.659365 Ba\n0.670317 0.670317 0.340635 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.907257 0.907257 0.814513 Se\n0.092743 0.092743 0.185487 Se\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"elements": [
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"density": 5.49067771902646,
"density_atomic": 0.04989396509375303,
"volume": 180.38253690779217,
"volume_molar": 12.069878087829107,
"formula_full": "Ba2 Mn2 Se2 O1 F2",
"formula_reduced": "Ba2Mn2Se2OF2",
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{
"id": "jvasp-28502",
"created_at": "2022-09-04T14:37:42.926372Z",
"updated_at": "2022-09-04T14:37:42.926404Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.352832 0.000000 0.000000\n-1.676416 2.900619 0.134001\n0.000000 1.022530 20.138326\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.811418 0.622838 0.914721 Te\n0.747788 0.495578 0.103989 Te\n0.446281 0.892565 0.009359 Mo\n0.224360 0.448722 0.674298 W\n0.662670 0.325341 0.357311 W\n0.301307 0.602617 0.440687 Se\n0.357374 0.714751 0.273918 Se\n0.583201 0.166401 0.598398 S\n0.532194 0.064388 0.750159 S\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 7.996000027253813,
"density_atomic": 0.0460613410226219,
"volume": 195.3916190928933,
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"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
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},
{
"id": "jvasp-28554",
"created_at": "2022-09-04T14:37:51.194297Z",
"updated_at": "2022-09-04T14:37:51.194318Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354855 -0.000250 -0.000653\n-1.677644 2.905192 0.000642\n-0.005541 0.003229 26.515366\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666524 0.332186 0.530272 Te\n0.666608 0.331788 0.673389 Te\n0.332603 0.666304 0.100008 Mo\n0.333354 0.665412 0.601906 Mo\n0.667486 0.335081 0.339048 W\n0.335192 0.668552 0.402129 Se\n0.333344 0.668504 0.275974 Se\n0.666472 0.332946 0.042867 S\n0.665030 0.332423 0.157246 S\n",
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"density": 5.480943769084113,
"density_atomic": 0.03482691466033787,
"volume": 258.4208244622232,
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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{
"id": "jvasp-28508",
"created_at": "2022-09-04T14:36:41.574179Z",
"updated_at": "2022-09-04T14:36:41.574203Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.353305 0.000000 0.000000\n-1.676652 2.900757 0.139828\n0.000000 0.982870 20.106353\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.810556 0.621113 -0.085017 Te\n0.746880 0.493761 0.104565 Te\n0.445392 0.890783 0.009773 Mo\n0.662969 0.325940 0.357085 Mo\n0.224955 0.449910 0.674105 W\n0.301733 0.603468 0.440174 Se\n0.357528 0.715056 0.273987 Se\n0.583825 0.167651 0.598082 S\n0.532762 0.065524 0.750086 S\n",
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"density": 7.259215960377943,
"density_atomic": 0.04612637994556396,
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"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
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{
"id": "jvasp-28535",
"created_at": "2022-09-04T14:37:30.468488Z",
"updated_at": "2022-09-04T14:37:30.468522Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.362222 -0.000000 -0.000000\n-1.681111 2.901516 -0.176742\n-0.000000 -1.283682 20.182690\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.386156 0.772312 0.437893 Te\n0.303386 0.606775 0.247506 Te\n0.166083 0.332167 0.005578 Mo\n0.488835 0.977670 0.692782 W\n0.678418 0.356837 0.342667 W\n0.786528 0.573056 0.609390 Se\n0.858244 0.716487 0.775942 Se\n0.466683 0.933364 0.930085 S\n0.532272 0.064542 0.080999 S\n",
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"density": 7.965887495023552,
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"volume": 196.13023565396492,
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"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
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"spacegroup": 8
},
{
"id": "jvasp-28533",
"created_at": "2022-09-04T14:37:30.112657Z",
"updated_at": "2022-09-04T14:37:30.112689Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360012 0.000537 -0.000087\n-1.680452 2.906258 0.139526\n0.000745 0.990814 20.107038\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.589320 0.179151 0.579822 Te\n0.525341 0.051235 0.770197 Te\n0.439740 0.879400 0.025213 Mo\n0.669587 0.338715 0.340689 Mo\n0.223963 0.448485 0.675087 W\n0.800943 0.601783 0.942237 Se\n0.745207 0.490330 0.108180 Se\n0.310870 0.621304 0.416262 S\n0.361627 0.722796 0.265156 S\n",
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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{
"id": "jvasp-26526",
"created_at": "2022-09-04T14:37:05.149884Z",
"updated_at": "2022-09-04T14:37:05.149901Z",
"structure_string": "Ba2 Fe2 S2 O1 F2\n1.0\n4.019145 0.002279 -0.830363\n-0.173833 4.015262 -0.830722\n-0.011514 -0.011502 10.086259\nBa Fe S O F\n2 2 2 1 2\ndirect\n0.335103 0.335108 0.670208 Ba\n0.664887 0.664888 0.329795 Ba\n0.500040 0.999999 0.999998 Fe\n0.999997 0.500017 0.000002 Fe\n0.914558 0.914564 0.829094 S\n0.085430 0.085432 0.170907 S\n0.499994 0.499998 -0.000002 O\n0.750001 0.250001 0.500005 F\n0.249990 0.749995 0.499997 F\n",
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"formula_full": "Ba2 Fe2 S2 O1 F2",
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{
"id": "jvasp-8368",
"created_at": "2022-09-04T14:37:05.008152Z",
"updated_at": "2022-09-04T14:37:05.008178Z",
"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933188 0.000000 -0.867707\n-0.191427 3.928527 -0.867707\n-0.003961 -0.004158 9.330175\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592244 0.592245 0.184487 Sr\n0.407756 0.407756 0.815512 Sr\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.499999 Cu\n0.250000 0.750000 0.499999 Cu\n0.827657 0.827658 0.655314 S\n0.172342 0.172342 0.344685 S\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
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"density_atomic": 0.06244012800224206,
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"formula_full": "Sr2 Zn1 Cu2 S2 O2",
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{
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"created_at": "2022-09-04T14:37:01.198538Z",
"updated_at": "2022-09-04T14:37:01.198551Z",
"structure_string": "Sr2 Fe2 S2 O1 F2\n1.0\n3.913327 0.002640 -0.845915\n-0.184988 3.909489 -0.843674\n-0.002229 -0.007790 9.464313\nSr Fe S O F\n2 2 2 1 2\ndirect\n0.330519 0.330511 0.661028 Sr\n0.669483 0.669481 0.338978 Sr\n0.000020 0.500017 0.999999 Fe\n0.499948 0.000005 0.999998 Fe\n0.093060 0.093057 0.186123 S\n0.906955 0.906943 0.813874 S\n0.500016 0.500002 -0.000006 O\n0.750000 0.249991 0.500001 F\n0.249996 0.749995 0.500004 F\n",
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"formula_full": "Sr2 Fe2 S2 O1 F2",
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{
"id": "jvasp-103541",
"created_at": "2022-09-04T14:36:36.280636Z",
"updated_at": "2022-09-04T14:36:36.280664Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n3.975639 -0.000000 -0.854862\n-0.183794 3.971410 -0.854754\n0.031347 0.032396 9.817790\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.673659 0.673651 0.347317 Sr\n0.326343 0.326350 0.652683 Sr\n1.000001 0.500001 0.999999 Fe\n0.500001 0.000002 0.000003 Fe\n0.903574 0.903580 0.807144 Se\n0.096429 0.096421 0.192857 Se\n0.500001 0.500000 0.000000 O\n0.750001 0.249998 0.500001 F\n0.250001 0.750002 0.500000 F\n",
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"formula_full": "Sr2 Fe2 Se2 O1 F2",
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}
]
}