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{
"id": "jvasp-119143",
"created_at": "2022-09-04T14:38:51.324887Z",
"updated_at": "2022-09-04T14:38:51.324914Z",
"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n6.753506 -0.037717 0.000000\n-4.527853 5.010968 0.000000\n-0.000000 -0.000000 5.448675\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643930 0.356070 -0.000000 Sr\n0.358560 0.641440 -0.000000 Sr\n0.855503 0.144497 0.500000 Sr\n0.137552 0.862448 0.500000 Nd\n0.498644 0.501356 0.500000 Mn\n0.998403 0.001596 -0.000000 Mn\n0.843120 0.156880 -0.000000 O\n0.331291 0.668710 0.500000 O\n0.658541 0.341459 0.500000 O\n0.160139 0.839862 -0.000000 O\n0.249565 0.242406 0.255572 O\n0.757595 0.750435 0.744429 O\n0.249565 0.242406 0.744429 O\n0.757595 0.750435 0.255572 O\n",
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"formula_full": "Sr3 Nd1 Mn2 O8",
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{
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"updated_at": "2022-09-04T14:38:50.413426Z",
"structure_string": "Sr3 Sn3 Au8\n1.0\n7.655638 0.040771 4.858727\n6.157654 4.549039 4.858727\n0.097619 0.032436 9.795655\nSr Sn Au\n3 3 8\ndirect\n0.700623 0.700624 0.264264 Sr\n0.299376 0.299377 0.735737 Sr\n0.000000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sn\n0.328249 0.328250 0.323567 Sn\n0.671750 0.671751 0.676434 Sn\n0.874099 0.874100 0.853582 Au\n0.125900 0.125900 0.146419 Au\n0.136141 0.136141 0.573988 Au\n0.863859 0.863859 0.426013 Au\n0.493772 0.493773 0.318625 Au\n0.506227 0.506228 0.681376 Au\n0.649059 0.649060 0.974181 Au\n0.350941 0.350941 0.025820 Au\n",
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],
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"density_atomic": 0.041628522442178906,
"volume": 336.3078768756611,
"volume_molar": 14.466381237442716,
"formula_full": "Sr3 Sn3 Au8",
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"formula_anonymous": "A3B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
"nsites": 14,
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"elements": [
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"V",
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"S"
],
"chemical_system": "Cu-S-V-Zr",
"density": 4.195001549124214,
"density_atomic": 0.05295069452986878,
"volume": 264.396909696865,
"volume_molar": 11.373110047882356,
"formula_full": "Zr2 V2 Cu2 S8",
"formula_reduced": "ZrVCuS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.182345100340721,
"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
"volume_molar": 5.939121841535644,
"formula_full": "Li2 V2 Cr2 O8",
"formula_reduced": "LiVCrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.343838424930326,
"density_atomic": 0.054533642819172036,
"volume": 256.7222594394173,
"volume_molar": 11.042982732638642,
"formula_full": "Mg2 Cr3 Fe1 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-117019",
"created_at": "2022-09-04T14:38:49.121904Z",
"updated_at": "2022-09-04T14:38:49.121931Z",
"structure_string": "Li2 Ru2 Rh2 O8\n1.0\n5.285719 0.017280 -2.865834\n-1.737527 4.838292 -3.118343\n0.021437 -0.017280 6.012601\nLi Ru Rh O\n2 2 2 8\ndirect\n0.877686 0.627686 0.250001 Li\n0.122314 0.372314 0.750000 Li\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.723305 0.243258 0.480047 O\n0.263212 0.243258 0.019954 O\n0.262214 0.242480 0.480267 O\n0.262214 0.781947 0.019733 O\n0.276695 0.756741 0.519954 O\n0.736788 0.756741 0.980047 O\n0.737786 0.757519 0.519733 O\n0.737786 0.218053 0.980268 O\n",
"nsites": 14,
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"elements": [
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"Ru",
"Rh",
"O"
],
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"density": 5.933610249120411,
"density_atomic": 0.09098523976497114,
"volume": 153.87111179971777,
"volume_molar": 6.618810672539981,
"formula_full": "Li2 Ru2 Rh2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-119223",
"created_at": "2022-09-04T14:38:52.147193Z",
"updated_at": "2022-09-04T14:38:52.147221Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
"nsites": 14,
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],
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"density_atomic": 0.05360819959764169,
"volume": 261.1540791348621,
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"formula_full": "Ti2 Cr2 Ag2 S8",
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"spacegroup": 10
},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
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],
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"density": 3.84848178233746,
"density_atomic": 0.050980018444256085,
"volume": 274.61739770275386,
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"formula_full": "Mg2 Ga2 Mo2 S8",
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"spacegroup": 44
},
{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
"nsites": 14,
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],
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},
{
"id": "jvasp-121330",
"created_at": "2022-09-04T14:38:54.572285Z",
"updated_at": "2022-09-04T14:38:54.572312Z",
"structure_string": "Tb2 Zn6 P6\n1.0\n4.004819 -0.000000 0.000000\n-2.002410 3.468275 0.000000\n-0.000000 -0.000000 19.911911\nTb Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333334 0.666668 0.750000 Zn\n0.666667 0.333334 0.250000 Zn\n0.333334 0.666668 0.128228 Zn\n0.666667 0.333334 0.871772 Zn\n0.666667 0.333334 0.628228 Zn\n0.333334 0.666668 0.371772 Zn\n0.333334 0.666668 0.583878 P\n0.666667 0.333334 0.416122 P\n0.666667 0.333334 0.083878 P\n0.333334 0.666668 0.916122 P\n0.333334 0.666668 0.250000 P\n0.666667 0.333334 0.750000 P\n",
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],
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"volume": 276.5727325527723,
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},
{
"id": "jvasp-121980",
"created_at": "2022-09-04T14:38:54.565424Z",
"updated_at": "2022-09-04T14:38:54.565454Z",
"structure_string": "Nb5 Sn1 Se8\n1.0\n9.295169 0.005395 2.128230\n8.648948 3.405274 2.128230\n-0.014783 -0.002810 9.396114\nNb Sn Se\n5 1 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.359068 0.359067 0.001261 Nb\n0.640934 0.640931 -0.001262 Nb\n0.287456 0.287454 0.370293 Nb\n0.712547 0.712543 0.629706 Nb\n0.500001 0.499999 0.500000 Sn\n0.569134 0.569131 0.798239 Se\n0.430869 0.430866 0.201761 Se\n0.085019 0.085019 0.193061 Se\n0.914984 0.914979 0.806939 Se\n0.150258 0.150257 0.489476 Se\n0.849745 0.849740 0.510524 Se\n0.241683 0.241681 0.840342 Se\n0.758320 0.758316 0.159657 Se\n",
"nsites": 14,
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],
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"density": 6.790761419278295,
"density_atomic": 0.04712474901312188,
"volume": 297.0838103795885,
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"formula_full": "Nb5 Sn1 Se8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 12
},
{
"id": "jvasp-117054",
"created_at": "2022-09-04T14:38:49.151397Z",
"updated_at": "2022-09-04T14:38:49.151418Z",
"structure_string": "Mg2 Sc1 Mo3 S8\n1.0\n6.436946 0.001930 3.553012\n2.097454 6.085862 3.552491\n0.001901 0.001891 7.352397\nMg Sc Mo S\n2 1 3 8\ndirect\n0.877087 0.877086 0.877087 Mg\n0.122914 0.122917 0.122924 Mg\n0.499987 0.499992 0.500009 Sc\n0.500007 0.500005 -0.000006 Mo\n0.000002 0.499997 0.499997 Mo\n0.500002 -0.000001 0.499999 Mo\n0.739978 0.739980 0.739960 S\n0.254492 0.254497 0.723380 S\n0.254501 0.723375 0.254506 S\n0.723375 0.254502 0.254500 S\n0.745494 0.276627 0.745491 S\n0.276627 0.745496 0.745501 S\n0.260040 0.260027 0.260024 S\n0.745498 0.745490 0.276630 S\n",
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],
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"volume": 287.9254788302437,
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"formula_full": "Mg2 Sc1 Mo3 S8",
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}
]
}