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{
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"results": [
{
"id": "jvasp-29194",
"created_at": "2022-09-04T14:37:15.788575Z",
"updated_at": "2022-09-04T14:37:15.788613Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507401 0.000000 0.000000\n-1.753700 3.037494 -0.000001\n0.000000 -0.000040 37.606685\nTe Mo W Se\n6 2 2 2\ndirect\n0.333353 0.666706 0.326067 Te\n0.333323 0.666646 0.709154 Te\n0.666674 0.333349 0.419653 Te\n0.666685 0.333369 0.517640 Te\n0.333365 0.666730 0.228515 Te\n0.333333 0.666667 0.611237 Te\n0.333299 0.666597 0.096737 Mo\n0.666693 0.333386 0.277297 Mo\n0.333346 0.666692 0.468655 W\n0.666660 0.333322 0.660239 W\n0.666638 0.333275 0.053810 Se\n0.666627 0.333253 0.139742 Se\n",
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{
"id": "jvasp-42082",
"created_at": "2022-09-04T14:37:39.515515Z",
"updated_at": "2022-09-04T14:37:39.515537Z",
"structure_string": "K2 P2 Au2 Se6\n1.0\n-6.069460 -3.638826 0.027270\n-6.069460 3.638826 0.027270\n3.434581 0.000000 -7.422577\nK P Au Se\n2 2 2 6\ndirect\n0.301709 0.301709 0.253322 K\n0.698291 0.698291 0.746678 K\n0.977405 0.977405 0.350039 P\n0.022595 0.022595 0.649961 P\n0.738850 0.261152 -0.000000 Au\n0.261152 0.738850 -0.000000 Au\n0.781941 0.781941 0.194774 Se\n0.824545 0.332477 0.328600 Se\n0.332477 0.824545 0.328600 Se\n0.667523 0.175455 0.671401 Se\n0.175455 0.667523 0.671401 Se\n0.218060 0.218060 0.805226 Se\n",
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"density_atomic": 0.03667659701033092,
"volume": 327.18411679851016,
"volume_molar": 16.419573381640905,
"formula_full": "K2 P2 Au2 Se6",
"formula_reduced": "KPAuSe3",
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"spacegroup": 12
},
{
"id": "jvasp-11114",
"created_at": "2022-09-04T14:37:32.927698Z",
"updated_at": "2022-09-04T14:37:32.927732Z",
"structure_string": "Sr2 Lu2 Cu2 S6\n1.0\n3.892563 0.000000 0.000000\n-1.946282 6.469782 0.000000\n0.000000 -0.000000 9.970818\nSr Lu Cu S\n2 2 2 6\ndirect\n0.251649 0.503300 0.750000 Sr\n0.748350 0.496700 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470712 0.941423 0.250000 Cu\n0.529288 0.058577 0.750000 Cu\n0.924413 0.848826 0.750000 S\n0.075587 0.151173 0.250000 S\n0.363670 0.727339 0.062151 S\n0.363670 0.727339 0.437849 S\n0.636329 0.272660 0.562151 S\n0.636329 0.272660 0.937849 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-Lu-S-Sr",
"density": 5.585639237810704,
"density_atomic": 0.04778869372094615,
"volume": 251.1054198315596,
"volume_molar": 12.601601531871228,
"formula_full": "Sr2 Lu2 Cu2 S6",
"formula_reduced": "SrLuCuS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-28670",
"created_at": "2022-09-04T14:37:32.498257Z",
"updated_at": "2022-09-04T14:37:32.498265Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223463 -0.000000 -0.000000\n-1.611732 2.791594 -0.000039\n-0.000000 -0.000459 33.597525\nMo W Se S\n2 2 2 6\ndirect\n0.333291 0.666582 0.095798 Mo\n0.666666 0.333335 0.659319 Mo\n0.333374 0.666747 0.466782 W\n0.666667 0.333333 0.281016 W\n0.333342 0.666684 0.710193 Se\n0.333326 0.666653 0.608391 Se\n0.333335 0.666671 0.327589 S\n0.666613 0.333226 0.049510 S\n0.666697 0.333392 0.420212 S\n0.666637 0.333274 0.142125 S\n0.666716 0.333432 0.513371 S\n0.333330 0.666661 0.234444 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.997424156707657,
"density_atomic": 0.03969163733656641,
"volume": 302.33068740011015,
"volume_molar": 15.172316296591848,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-100667",
"created_at": "2022-09-04T14:36:37.843435Z",
"updated_at": "2022-09-04T14:36:37.843461Z",
"structure_string": "Ag1 Bi1 Pb1 S3\n1.0\n5.263973 -0.007006 -4.689231\n-0.535504 3.868766 -5.868921\n0.006692 0.007006 7.049698\nAg Bi Pb S\n1 1 1 3\ndirect\n0.005322 0.005322 0.000000 Ag\n0.331753 0.331753 0.000000 Bi\n0.668852 0.668852 0.000000 Pb\n0.842153 0.342153 0.500000 S\n0.488543 0.988544 0.500001 S\n0.163377 0.663378 0.500001 S\n",
"nsites": 6,
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"S"
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"density_atomic": 0.041696512443188345,
"volume": 143.896926827514,
"volume_molar": 14.442792471445161,
"formula_full": "Ag1 Bi1 Pb1 S3",
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"formula_anonymous": "ABCD3",
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"spacegroup": 44
},
{
"id": "jvasp-28770",
"created_at": "2022-09-04T14:36:54.053378Z",
"updated_at": "2022-09-04T14:36:54.053405Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291124 -0.000002 0.000076\n-1.645565 2.850194 -0.000100\n0.000792 -0.000760 34.388898\nMo W Se S\n2 2 6 2\ndirect\n0.333320 0.666677 0.091672 Mo\n0.666666 0.333322 0.284184 Mo\n0.333344 0.666681 0.470300 W\n0.666672 0.333329 0.656761 W\n0.333324 0.666691 0.333200 Se\n0.333321 0.666681 0.706025 Se\n0.666662 0.333308 0.042693 Se\n0.666646 0.333383 0.140716 Se\n0.333342 0.666620 0.235150 Se\n0.333353 0.666634 0.607449 Se\n0.666697 0.333333 0.425436 S\n0.666650 0.333337 0.515162 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.649331596296127,
"density_atomic": 0.0372001313057372,
"volume": 322.57950654462604,
"volume_molar": 16.188493289192326,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.5919043333333325,
"spacegroup": 156
},
{
"id": "jvasp-29070",
"created_at": "2022-09-04T14:37:35.668632Z",
"updated_at": "2022-09-04T14:37:35.668650Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386506 -0.000001 0.000003\n-1.693253 2.932802 -0.000012\n0.000036 -0.000123 36.128433\nTe Mo W Se\n2 2 2 6\ndirect\n0.333326 0.666651 0.334992 Te\n0.333330 0.666656 0.230188 Te\n0.333332 0.666641 0.091134 Mo\n0.333340 0.666690 0.474080 Mo\n0.666662 0.333321 0.282589 W\n0.666671 0.333348 0.655111 W\n0.333339 0.666685 0.701047 Se\n0.666659 0.333292 0.045420 Se\n0.666677 0.333361 0.428282 Se\n0.666668 0.333316 0.136941 Se\n0.666679 0.333365 0.519844 Se\n0.333337 0.666676 0.609121 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.962887516850876,
"density_atomic": 0.03344241266718314,
"volume": 358.8257856699297,
"volume_molar": 18.0074949135159,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.447830627777778,
"spacegroup": 156
},
{
"id": "jvasp-10670",
"created_at": "2022-09-04T14:37:19.473648Z",
"updated_at": "2022-09-04T14:37:19.473683Z",
"structure_string": "Ba2 Y2 Ag2 Te6\n1.0\n4.517177 0.000000 0.000000\n-2.258588 7.521955 0.000000\n0.000000 0.000000 11.454225\nBa Y Ag Te\n2 2 2 6\ndirect\n0.243881 0.487762 0.250000 Ba\n0.756119 0.512237 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.532454 0.064908 0.250000 Ag\n0.467546 0.935091 0.750000 Ag\n0.360546 0.721092 0.950447 Te\n0.919799 0.839598 0.250000 Te\n0.639454 0.278907 0.450448 Te\n0.639454 0.278907 0.049552 Te\n0.360546 0.721092 0.549552 Te\n0.080201 0.160402 0.750000 Te\n",
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],
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"density_atomic": 0.03083313589472217,
"volume": 389.19168134481214,
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"formula_full": "Ba2 Y2 Ag2 Te6",
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},
{
"id": "jvasp-107013",
"created_at": "2022-09-04T14:36:53.538064Z",
"updated_at": "2022-09-04T14:36:53.538085Z",
"structure_string": "Zr1 Sc1 Mn1 Ni3\n1.0\n4.283119 -0.000000 -2.479719\n-1.423741 4.039563 2.479719\n-0.023775 0.016829 4.897824\nZr Sc Mn Ni\n1 1 1 3\ndirect\n0.997323 0.002676 0.991971 Zr\n0.251248 0.748751 0.753745 Sc\n0.625198 0.374801 0.875595 Mn\n0.625020 0.374979 0.376228 Ni\n0.625020 0.873812 0.376228 Ni\n0.126187 0.374979 0.376228 Ni\n",
"nsites": 6,
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],
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"formula_full": "Zr1 Sc1 Mn1 Ni3",
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},
{
"id": "jvasp-62735",
"created_at": "2022-09-04T14:35:51.588503Z",
"updated_at": "2022-09-04T14:35:51.588531Z",
"structure_string": "Ca4 B4 H4 O12\n1.0\n-0.000002 3.552087 -0.025911\n9.597952 -0.000006 -0.000006\n0.000006 -2.873553 -7.496714\nCa B H O\n4 4 4 12\ndirect\n0.078995 0.493117 0.287530 Ca\n0.921005 0.993116 0.212469 Ca\n0.921006 0.506884 0.712470 Ca\n0.078996 0.006884 0.787530 Ca\n0.288329 0.236988 0.573981 B\n0.711673 0.736988 0.926019 B\n0.711671 0.763012 0.426019 B\n0.288328 0.263012 0.073981 B\n0.207697 0.760950 0.650009 H\n0.792300 0.260950 0.849990 H\n0.792303 0.239051 0.349991 H\n0.207701 0.739050 0.150010 H\n0.010089 0.831512 0.568440 O\n0.310680 0.379650 0.573322 O\n0.689328 0.879649 0.926678 O\n0.689321 0.620351 0.426678 O\n0.310672 0.120352 0.073322 O\n0.522090 0.153935 0.709469 O\n0.477909 0.653935 0.790531 O\n0.477910 0.846066 0.290531 O\n0.522091 0.346066 0.209469 O\n-0.010089 0.168488 0.431560 O\n0.010088 0.668488 0.068441 O\n-0.010088 0.331512 0.931559 O\n",
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"volume": 256.29830631034275,
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{
"id": "jvasp-57838",
"created_at": "2022-09-04T14:37:19.440679Z",
"updated_at": "2022-09-04T14:37:19.440705Z",
"structure_string": "Ho4 Se4 O12 F4\n1.0\n0.000000 6.602497 0.030501\n6.866468 0.000000 0.000000\n0.000000 -1.104126 -7.070181\nHo Se O F\n4 4 12 4\ndirect\n0.137752 0.140663 0.823854 Ho\n0.862248 0.859337 0.176146 Ho\n0.862247 0.640664 0.676146 Ho\n0.137753 0.359337 0.323854 Ho\n0.643750 0.383298 0.208626 Se\n0.356250 0.616703 0.791374 Se\n0.356251 0.883298 0.291374 Se\n0.643749 0.116702 0.708626 Se\n0.824868 0.535200 0.352383 O\n0.824868 0.964800 0.852383 O\n0.175132 0.035200 0.147617 O\n0.823049 0.304348 0.716695 O\n0.514535 0.811921 0.136886 O\n0.514534 0.688080 0.636886 O\n0.485465 0.311921 0.363114 O\n0.823049 0.195652 0.216695 O\n0.175132 0.464800 0.647617 O\n0.485465 0.188079 0.863114 O\n0.176951 0.695652 0.283305 O\n0.176951 0.804348 0.783305 O\n0.169203 0.110583 0.523331 F\n0.830797 0.610583 0.976669 F\n0.169203 0.389417 0.023331 F\n0.830797 0.889417 0.476669 F\n",
"nsites": 24,
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],
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"density": 6.4469280661020045,
"density_atomic": 0.0749294461744238,
"volume": 320.3013131063564,
"volume_molar": 8.037081638080464,
"formula_full": "Ho4 Se4 O12 F4",
"formula_reduced": "HoSeO3F",
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},
{
"id": "jvasp-99918",
"created_at": "2022-09-04T14:36:42.402306Z",
"updated_at": "2022-09-04T14:36:42.402325Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n5.462767 -0.010751 -5.196325\n-0.502743 3.945104 -6.405243\n0.017835 0.010751 7.539450\nTl Bi Pb S\n1 1 1 3\ndirect\n0.007114 0.007114 -0.000000 Tl\n0.337047 0.337047 -0.000000 Bi\n0.668077 0.668075 -0.000000 Pb\n0.482074 0.982072 0.500000 S\n0.188313 0.688311 0.500000 S\n0.817379 0.317378 0.500000 S\n",
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"elements": [
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],
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"density_atomic": 0.03676145391500645,
"volume": 163.21443689012338,
"volume_molar": 16.38167188360766,
"formula_full": "Tl1 Bi1 Pb1 S3",
"formula_reduced": "TlBiPbS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.06050462,
"spacegroup": 44
}
]
}