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{
"id": "jvasp-10051",
"created_at": "2022-09-04T14:38:11.993013Z",
"updated_at": "2022-09-04T14:38:11.993024Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.960968 -0.008541 -0.037031\n2.973087 5.166621 -0.037031\n2.947782 1.701904 4.813709\nMg Mn O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.991373 0.991372 0.008628 Mn\n0.258628 0.258627 0.241373 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.624999 0.625000 Mn\n0.397874 0.397873 0.366507 O\n0.399973 0.844055 0.377986 O\n0.397874 0.397873 0.837747 O\n0.844056 0.399972 0.377986 O\n0.405945 0.850027 0.872014 O\n0.850028 0.405944 0.872014 O\n0.852127 0.852126 0.412254 O\n0.852127 0.852126 0.883494 O\n",
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{
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"created_at": "2022-09-04T14:38:12.005778Z",
"updated_at": "2022-09-04T14:38:12.005803Z",
"structure_string": "Ba4 Mn1 Cl1\n1.0\n0.000000 5.011865 5.011865\n5.011865 -0.000000 5.011865\n5.011865 5.011865 -0.000000\nBa Mn Cl\n4 1 1\ndirect\n0.123466 0.625511 0.625511 Ba\n0.625511 0.625511 0.625511 Ba\n0.625511 0.123466 0.625511 Ba\n0.625511 0.625511 0.123466 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n",
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"formula_full": "Ba4 Mn1 Cl1",
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{
"id": "jvasp-9251",
"created_at": "2022-09-04T14:38:11.942075Z",
"updated_at": "2022-09-04T14:38:11.942111Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.398701 -0.073667 -0.141552\n-0.039636 7.947599 -0.635557\n-0.346786 0.529798 8.927444\nZn Sn O\n4 4 8\ndirect\n0.278870 0.618788 0.948397 Zn\n0.696886 0.353007 0.071683 Zn\n0.778501 0.872545 0.137614 Zn\n0.197262 0.099253 0.882472 Zn\n-0.084962 0.370740 0.687659 Sn\n0.639571 0.834898 0.682539 Sn\n0.336196 0.136898 0.337543 Sn\n0.060718 0.601055 0.332423 Sn\n0.421309 0.405627 0.263066 O\n0.667174 0.120508 0.765241 O\n0.308587 0.851291 0.254845 O\n0.554455 0.566172 0.757014 O\n0.152314 0.344236 0.939394 O\n0.180484 0.849527 0.849931 O\n0.823442 0.627565 0.080687 O\n0.795281 0.122271 0.170150 O\n",
"nsites": 16,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.935234862553389,
"density_atomic": 0.06615432842330936,
"volume": 241.85870193736906,
"volume_molar": 9.103169669360756,
"formula_full": "Zn4 Sn4 O8",
"formula_reduced": "ZnSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-43685",
"created_at": "2022-09-04T14:38:11.949119Z",
"updated_at": "2022-09-04T14:38:11.949143Z",
"structure_string": "Cr2 Ag2 O8\n1.0\n2.878120 4.168074 0.000000\n-2.878120 4.168074 0.000000\n0.000000 -0.000000 7.020797\nCr Ag O\n2 2 8\ndirect\n0.355822 0.355822 0.250000 Cr\n0.644178 0.644178 0.750000 Cr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.229518 0.711552 0.250000 O\n0.288447 0.770481 0.750000 O\n0.753685 0.753685 0.552360 O\n0.246314 0.246314 0.052360 O\n0.753685 0.753685 0.947641 O\n0.246314 0.246314 0.447641 O\n0.770481 0.288447 0.750000 O\n0.711552 0.229518 0.250000 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ag-Cr-O",
"density": 4.41365668545361,
"density_atomic": 0.07123944316197274,
"volume": 168.44601062807774,
"volume_molar": 8.4533798871895,
"formula_full": "Cr2 Ag2 O8",
"formula_reduced": "CrAgO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-11095",
"created_at": "2022-09-04T14:38:11.953392Z",
"updated_at": "2022-09-04T14:38:11.953412Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.515463 -0.000125 3.761933\n2.171710 6.142686 3.761922\n-0.000129 -0.000105 7.524090\nCa Mn S\n2 4 8\ndirect\n0.874986 0.874969 0.875011 Ca\n0.125023 0.125032 0.124975 Ca\n0.500004 0.500005 0.499994 Mn\n0.500001 0.499978 0.000022 Mn\n-0.000006 0.500005 0.499996 Mn\n0.499988 0.000004 0.500006 Mn\n0.731923 0.731911 0.731917 S\n0.268066 0.268086 0.695789 S\n0.268070 0.695785 0.268082 S\n0.695797 0.268076 0.268077 S\n0.731926 0.304219 0.731918 S\n0.304216 0.731920 0.731926 S\n0.268072 0.268078 0.268084 S\n0.731931 0.731930 0.304202 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 3.068251210133533,
"density_atomic": 0.0464901273569391,
"volume": 301.1392051587995,
"volume_molar": 12.953590584434348,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-14327",
"created_at": "2022-09-04T14:38:11.956768Z",
"updated_at": "2022-09-04T14:38:11.956790Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611502 0.091927\n6.941678 0.000000 0.000000\n0.000000 -1.845256 -12.506862\nNb Se Br\n4 4 12\ndirect\n0.071686 0.642251 0.149592 Nb\n0.928313 0.642251 0.350408 Nb\n0.928313 0.357750 0.850407 Nb\n0.071686 0.357750 0.649592 Nb\n0.166040 0.083597 0.800281 Se\n0.166041 0.916403 0.300281 Se\n0.833959 0.916403 0.199719 Se\n0.833958 0.083597 0.699719 Se\n0.158275 0.687862 0.543843 Br\n0.158275 0.312138 0.043843 Br\n0.257237 0.564961 0.807333 Br\n0.742762 0.564961 0.692667 Br\n0.742762 0.435039 0.192667 Br\n0.634368 0.798883 0.426649 Br\n0.365631 0.201118 0.573350 Br\n0.634368 0.201118 0.926649 Br\n0.841724 0.687862 0.956157 Br\n0.365631 0.798883 0.073351 Br\n0.257237 0.435039 0.307333 Br\n0.841724 0.312138 0.456157 Br\n",
"nsites": 20,
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"elements": [
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"Se",
"Br"
],
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"density": 4.772440414805194,
"density_atomic": 0.03491474449727133,
"volume": 572.8238968371384,
"volume_molar": 17.24813068722483,
"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 13
},
{
"id": "jvasp-53487",
"created_at": "2022-09-04T14:38:11.960839Z",
"updated_at": "2022-09-04T14:38:11.960853Z",
"structure_string": "Yb2 Y4 S8\n1.0\n6.793250 0.000000 -2.411191\n-3.392188 5.890815 -2.398640\n-0.008875 0.000000 7.208468\nYb Y S\n2 4 8\ndirect\n0.124999 0.749999 0.875000 Yb\n0.374999 0.250000 0.625000 Yb\n0.249999 0.628294 0.378294 Y\n0.621705 0.371705 0.250000 Y\n0.749999 0.871705 0.121705 Y\n0.878294 0.128295 0.750000 Y\n0.504072 0.999462 0.860183 S\n0.139816 0.143891 0.139280 S\n0.360183 0.499463 0.004073 S\n0.639279 0.643890 0.639816 S\n0.504610 0.000537 0.360720 S\n0.995926 0.856108 0.495389 S\n0.860720 0.500537 0.004610 S\n0.995389 0.356109 0.495927 S\n",
"nsites": 14,
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"elements": [
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"Y",
"S"
],
"chemical_system": "S-Y-Yb",
"density": 5.518356335187951,
"density_atomic": 0.048553652599334925,
"volume": 288.34081990757926,
"volume_molar": 12.40306431669466,
"formula_full": "Yb2 Y4 S8",
"formula_reduced": "Yb(YS2)2",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-11482",
"created_at": "2022-09-04T14:38:11.924276Z",
"updated_at": "2022-09-04T14:38:11.924302Z",
"structure_string": "Ni2 S2 O8\n1.0\n4.710997 0.008480 0.000000\n-1.853828 4.330923 -0.000000\n-0.000000 0.000000 6.286657\nNi S O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.647517 0.352483 0.250000 S\n0.352483 0.647516 0.750000 S\n0.232270 0.297899 0.750000 O\n0.767730 0.702100 0.250000 O\n0.297899 0.232270 0.250000 O\n0.702101 0.767729 0.750000 O\n0.252907 0.747092 0.945745 O\n0.747093 0.252907 0.445745 O\n0.747093 0.252907 0.054255 O\n0.252907 0.747092 0.554256 O\n",
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"volume": 128.36527352294306,
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"formula_full": "Ni2 S2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-64255",
"created_at": "2022-09-04T14:38:11.931343Z",
"updated_at": "2022-09-04T14:38:11.931363Z",
"structure_string": "Ba4 Sc1 V1\n1.0\n0.000000 4.945584 4.945584\n4.945584 0.000000 4.945584\n4.945584 4.945584 0.000000\nBa Sc V\n4 1 1\ndirect\n0.123200 0.625600 0.625600 Ba\n0.625600 0.625600 0.625600 Ba\n0.625600 0.123200 0.625600 Ba\n0.625600 0.625600 0.123200 Ba\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 V\n",
"nsites": 6,
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"volume": 241.92611076912988,
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"formula_full": "Ba4 Sc1 V1",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:38:11.937974Z",
"updated_at": "2022-09-04T14:38:11.937993Z",
"structure_string": "Ti1 Fe1 O4\n1.0\n5.333030 0.183985 0.000000\n2.499426 4.714651 0.000000\n-3.916228 -2.449318 2.671903\nTi Fe O\n1 1 4\ndirect\n0.750000 0.249999 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.533887 0.033886 0.500000 O\n0.203141 0.203141 -0.000000 O\n0.966114 0.466112 0.500000 O\n0.796860 0.796858 -0.000000 O\n",
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"volume": 65.95196667626824,
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"formula_full": "Ti1 Fe1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 119
},
{
"id": "jvasp-9582",
"created_at": "2022-09-04T14:38:11.943675Z",
"updated_at": "2022-09-04T14:38:11.943695Z",
"structure_string": "Ta4 N4 O4\n1.0\n0.000000 5.001667 -0.007149\n5.067416 0.000000 0.000000\n0.000000 -0.872501 -5.151402\nTa N O\n4 4 4\ndirect\n0.706703 0.544908 0.283715 Ta\n0.293298 0.044908 0.216285 Ta\n0.293298 0.455093 0.716284 Ta\n0.706703 0.955093 0.783715 Ta\n0.557149 0.256093 0.020419 N\n0.442852 0.756094 0.479581 N\n0.442852 0.743908 0.979581 N\n0.557149 0.243907 0.520418 N\n0.937202 0.673574 0.653825 O\n0.062799 0.173573 0.846174 O\n0.062799 0.326427 0.346175 O\n0.937202 0.826427 0.153825 O\n",
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"volume": 130.5966085053165,
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"formula_full": "Ta4 N4 O4",
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{
"id": "jvasp-12316",
"created_at": "2022-09-04T14:38:11.959574Z",
"updated_at": "2022-09-04T14:38:11.959605Z",
"structure_string": "Tb4 Si4 Rh4\n1.0\n4.080216 0.000000 0.000000\n0.000000 5.322843 0.000000\n0.000000 0.000000 10.132314\nTb Si Rh\n4 4 4\ndirect\n0.250000 0.249989 0.038345 Tb\n0.250000 0.749989 0.461655 Tb\n0.750001 0.250011 0.538345 Tb\n0.750001 0.750010 0.961654 Tb\n0.250000 0.500075 0.749995 Si\n0.250000 0.000075 0.750004 Si\n0.750001 0.499924 0.250004 Si\n0.750001 -0.000075 0.249996 Si\n0.750001 0.250055 0.827201 Rh\n0.250000 0.249945 0.327201 Rh\n0.750001 0.750054 0.672799 Rh\n0.250000 0.749945 0.172799 Rh\n",
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],
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"density": 8.750771543683088,
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"volume": 220.05713339350027,
"volume_molar": 11.043458604481293,
"formula_full": "Tb4 Si4 Rh4",
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"formula_anonymous": "ABC",
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"spacegroup": 63
}
]
}