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{
"id": "jvasp-10246",
"created_at": "2022-09-04T14:37:29.820770Z",
"updated_at": "2022-09-04T14:37:29.820794Z",
"structure_string": "Sr2 Al4 Se8\n1.0\n6.308245 -0.035815 0.000000\n-3.167724 5.455343 0.000000\n0.000000 0.000000 10.996902\nSr Al Se\n2 4 8\ndirect\n0.500000 0.499999 0.750000 Sr\n0.500000 0.499999 0.250000 Sr\n0.240990 0.761445 0.500000 Al\n0.759011 0.238553 0.500000 Al\n0.761446 0.240989 0.000000 Al\n0.238555 0.759010 0.000000 Al\n0.000000 0.500000 0.832139 Se\n0.000000 0.500000 0.167860 Se\n0.500000 -0.000000 0.332140 Se\n0.652560 0.817709 0.000000 Se\n0.347440 0.182289 0.000000 Se\n0.817711 0.652559 0.500000 Se\n0.182290 0.347440 0.500000 Se\n0.500000 -0.000000 0.667860 Se\n",
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{
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"updated_at": "2022-09-04T14:37:07.032836Z",
"structure_string": "Tm6 Fe2 Si6\n1.0\n4.064049 -0.000000 0.670657\n2.003289 5.165074 0.509462\n0.002764 -0.042337 12.632242\nTm Fe Si\n6 2 6\ndirect\n0.748666 0.732288 0.770380 Tm\n0.251334 0.267711 0.229620 Tm\n0.523872 0.331975 0.620281 Tm\n0.476128 0.668024 0.379719 Tm\n0.399363 0.282262 0.919010 Tm\n0.600637 0.717737 0.080990 Tm\n0.752800 0.079323 0.415076 Fe\n0.247200 0.920675 0.584924 Fe\n0.143563 0.256747 0.456127 Si\n0.856438 0.743252 0.543873 Si\n0.116365 0.842510 0.924756 Si\n0.883635 0.157488 0.075244 Si\n0.053391 0.135317 0.757900 Si\n0.946610 0.864682 0.242100 Si\n",
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"density": 8.10155474822225,
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"volume": 265.186032457684,
"volume_molar": 11.407054393186442,
"formula_full": "Tm6 Fe2 Si6",
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{
"id": "jvasp-9149",
"created_at": "2022-09-04T14:37:11.079999Z",
"updated_at": "2022-09-04T14:37:11.080028Z",
"structure_string": "Th6 As8\n1.0\n7.279681 -0.000000 -2.573756\n-3.639841 6.304389 -2.573756\n0.000000 0.000000 7.721268\nTh As\n6 8\ndirect\n0.750000 0.875000 0.124999 Th\n0.625000 0.375000 0.250000 Th\n0.875000 0.125000 0.750000 Th\n0.125000 0.750000 0.875000 Th\n0.375000 0.250000 0.625000 Th\n0.250000 0.625000 0.375000 Th\n0.657167 0.657167 0.657166 As\n0.342833 0.500000 -0.000000 As\n0.500000 -0.000000 0.342833 As\n0.000000 0.342833 0.500000 As\n0.500000 -0.000000 0.842833 As\n0.000000 0.842833 0.500000 As\n0.157167 0.157167 0.157167 As\n0.842833 0.500000 -0.000001 As\n",
"nsites": 14,
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"elements": [
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"density": 9.332703960745938,
"density_atomic": 0.03950791016782782,
"volume": 354.3594166466571,
"volume_molar": 15.242873476268972,
"formula_full": "Th6 As8",
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"formula_anonymous": "A3B4",
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"spacegroup": 220
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{
"id": "jvasp-103795",
"created_at": "2022-09-04T14:37:07.218343Z",
"updated_at": "2022-09-04T14:37:07.218371Z",
"structure_string": "H4 C7 S1 O2\n1.0\n3.844798 0.039566 -0.062460\n0.921259 5.084271 0.099564\n0.028018 -0.055922 7.578547\nH C S O\n4 7 1 2\ndirect\n0.776432 0.859267 0.966221 H\n0.795914 0.627901 0.267891 H\n0.842502 0.639886 0.617546 H\n0.367992 0.786814 0.905594 H\n0.674837 0.793209 0.348148 C\n0.697474 0.798346 0.534629 C\n0.516160 0.033572 0.601863 C\n0.463853 0.020284 0.277841 C\n0.499217 0.952719 0.939291 C\n0.474413 0.141382 0.780436 C\n0.325632 0.093426 0.099615 C\n0.310859 0.244034 0.438072 S\n0.403143 0.383136 0.795399 O\n0.058500 0.268544 0.081923 O\n",
"nsites": 14,
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"elements": [
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"density": 1.7084531981212234,
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"volume": 147.90278942985904,
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"formula_full": "H4 C7 S1 O2",
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"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
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{
"id": "jvasp-10652",
"created_at": "2022-09-04T14:37:06.522590Z",
"updated_at": "2022-09-04T14:37:06.522615Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.322379 -0.108415 -0.076662\n3.067300 5.312718 -0.000000\n3.067300 1.770906 5.008878\nCa Mn O\n2 4 8\ndirect\n0.973725 0.008757 0.008758 Ca\n0.128955 0.623682 0.623681 Ca\n0.270571 0.243143 0.243143 Mn\n0.623269 0.120575 0.628079 Mn\n0.623269 0.628078 0.120576 Mn\n0.623269 0.628078 0.628079 Mn\n0.433157 0.366857 0.366858 O\n0.433157 0.366858 0.833128 O\n0.433157 0.833127 0.366858 O\n0.876391 0.374536 0.374537 O\n0.400022 0.866659 0.866659 O\n0.810355 0.439912 0.874867 O\n0.810355 0.874866 0.439913 O\n0.810355 0.874866 0.874867 O\n",
"nsites": 14,
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"elements": [
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"density": 4.161548815818722,
"density_atomic": 0.08199515942123498,
"volume": 170.74178645202198,
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"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-11422",
"created_at": "2022-09-04T14:37:07.035376Z",
"updated_at": "2022-09-04T14:37:07.035403Z",
"structure_string": "Tl2 Te6 Mo6\n1.0\n4.815154 -8.340091 -0.000000\n4.815153 8.340091 0.000000\n0.000000 -0.000000 4.609511\nTl Te Mo\n2 6 6\ndirect\n0.666667 0.333333 0.250000 Tl\n0.333333 0.666667 0.750000 Tl\n0.632245 0.692630 0.250000 Te\n0.939614 0.632244 0.750000 Te\n0.692630 0.060385 0.750000 Te\n0.307369 0.939614 0.250000 Te\n0.060385 0.367755 0.250000 Te\n0.367755 0.307370 0.750000 Te\n0.856931 0.028081 0.250000 Mo\n0.828849 0.856930 0.750000 Mo\n0.028082 0.171151 0.750000 Mo\n0.971918 0.828849 0.250000 Mo\n0.171151 0.143069 0.250000 Mo\n0.143069 0.971918 0.750000 Mo\n",
"nsites": 14,
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"density_atomic": 0.03781483925757534,
"volume": 370.22503003752473,
"volume_molar": 15.925337455437157,
"formula_full": "Tl2 Te6 Mo6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-10651",
"created_at": "2022-09-04T14:37:06.992986Z",
"updated_at": "2022-09-04T14:37:06.993010Z",
"structure_string": "Ca2 V4 O8\n1.0\n6.313547 -0.131178 -0.092758\n3.043170 5.270924 -0.000000\n3.043170 1.756975 4.969474\nCa V O\n2 4 8\ndirect\n0.006705 -0.002235 -0.002235 Ca\n0.122038 0.625988 0.625987 Ca\n0.262787 0.245738 0.245738 V\n0.629433 0.120985 0.624791 V\n0.629433 0.624791 0.120984 V\n0.629433 0.624792 0.624791 V\n0.397994 0.363975 0.363975 O\n0.397994 0.363976 0.874053 O\n0.397994 0.874054 0.363975 O\n0.884601 0.371800 0.371799 O\n0.429198 0.856934 0.856933 O\n0.820800 0.424345 0.877428 O\n0.820800 0.877428 0.424343 O\n0.820800 0.877429 0.877428 O\n",
"nsites": 14,
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"volume": 168.35099155379464,
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"formula_full": "Ca2 V4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-51003",
"created_at": "2022-09-04T14:37:15.976199Z",
"updated_at": "2022-09-04T14:37:15.976221Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.746579 0.071035 -0.361701\n1.719003 5.670622 -0.345795\n0.711786 2.251872 6.887882\nMo H O\n2 4 8\ndirect\n0.231165 0.120939 0.767368 Mo\n0.853876 0.906024 0.211467 Mo\n0.680472 0.621365 0.812399 H\n0.788697 0.480226 0.167555 H\n0.251521 0.623713 0.811914 H\n0.353418 0.351581 0.174461 H\n0.194293 0.206518 0.526538 O\n0.897050 0.812080 0.451731 O\n0.300735 0.943901 0.135036 O\n0.760718 0.045170 0.835619 O\n0.077287 0.403700 0.822700 O\n0.935530 0.598644 0.160989 O\n0.414923 0.728809 0.808960 O\n0.621683 0.257290 0.170824 O\n",
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"volume": 148.4546747873708,
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"formula_full": "Mo2 H4 O8",
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"spacegroup": 1
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{
"id": "jvasp-42446",
"created_at": "2022-09-04T14:37:29.295305Z",
"updated_at": "2022-09-04T14:37:29.295332Z",
"structure_string": "Li4 Fe2 F8\n1.0\n4.888565 0.113154 0.059211\n0.270623 5.893052 0.095586\n0.289130 2.317463 5.418777\nLi Fe F\n4 2 8\ndirect\n0.927262 0.941065 0.941029 Li\n0.415479 0.054508 0.054495 Li\n0.384876 0.787799 0.787920 Li\n0.825795 0.211887 0.211636 Li\n0.838099 0.575895 0.575834 Fe\n0.243888 0.415859 0.415837 Fe\n0.759381 0.781616 0.781838 F\n0.736726 0.884783 0.273392 F\n0.247833 0.620996 0.621012 F\n0.736705 0.273346 0.884645 F\n0.247650 0.731192 0.110453 F\n0.687860 0.391783 0.391647 F\n0.247656 0.110406 0.731071 F\n0.200792 0.218992 0.218755 F\n",
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{
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"created_at": "2022-09-04T14:37:10.059456Z",
"updated_at": "2022-09-04T14:37:10.059484Z",
"structure_string": "B12 As2\n1.0\n5.021419 -0.013676 1.787049\n1.256418 4.861713 1.787049\n-0.017709 -0.013676 5.329904\nB As\n12 2\ndirect\n0.015219 0.015219 0.325120 B\n0.015219 0.325120 0.015219 B\n0.822219 0.271714 0.822218 B\n0.822219 0.822217 0.271716 B\n0.271716 0.822217 0.822218 B\n0.728285 0.177781 0.177782 B\n0.177782 0.728283 0.177782 B\n0.177782 0.177781 0.728284 B\n0.984782 0.674878 0.984781 B\n0.984782 0.984779 0.674880 B\n0.674881 0.984779 0.984781 B\n0.325120 0.015219 0.015219 B\n0.601226 0.601224 0.601226 As\n0.398775 0.398774 0.398775 As\n",
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{
"id": "jvasp-50899",
"created_at": "2022-09-04T14:37:10.038656Z",
"updated_at": "2022-09-04T14:37:10.038682Z",
"structure_string": "Ce3 Th2 O9\n1.0\n3.917414 -0.001112 -0.001389\n-1.956028 6.570106 0.005371\n-1.956288 -1.797689 8.411253\nCe Th O\n3 2 9\ndirect\n0.004021 0.997635 0.012449 Ce\n0.611883 0.429854 0.795948 Ce\n0.187816 0.792868 0.584814 Ce\n0.802978 0.198828 0.409165 Th\n0.390234 0.588375 0.194119 Th\n0.129309 0.319830 0.940782 O\n0.056018 0.465271 0.648821 O\n0.359544 0.147954 0.573172 O\n0.772908 0.789620 0.758284 O\n0.639947 0.846030 0.435912 O\n0.253082 0.245343 0.262860 O\n0.943544 0.543495 0.345631 O\n0.844803 0.643246 0.048390 O\n0.542891 0.951745 0.136072 O\n",
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"density": 7.888472934228226,
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"volume": 216.48416311006125,
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"formula_full": "Ce3 Th2 O9",
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"spacegroup": 8
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{
"id": "jvasp-10853",
"created_at": "2022-09-04T14:37:06.562431Z",
"updated_at": "2022-09-04T14:37:06.562468Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.949221 -0.011323 -0.026617\n2.964805 5.157838 -0.026617\n2.949609 1.702958 4.816693\nZn Fe O\n2 4 8\ndirect\n-0.000000 0.500001 0.499999 Zn\n0.500000 0.000001 0.499999 Zn\n0.128713 0.128713 0.121287 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500001 0.499999 Fe\n0.871286 0.871289 0.878711 Fe\n0.265858 0.265859 0.240026 O\n0.265859 0.265860 0.728255 O\n0.267576 0.743117 0.244653 O\n0.743116 0.267577 0.244653 O\n0.256883 0.732425 0.755345 O\n0.732424 0.256885 0.755345 O\n0.734141 0.734143 0.271743 O\n0.734141 0.734143 0.759972 O\n",
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"spacegroup": 74
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]
}