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{
"id": "jvasp-11313",
"created_at": "2022-09-04T14:37:04.699542Z",
"updated_at": "2022-09-04T14:37:04.699564Z",
"structure_string": "Mg2 Mn2 F10\n1.0\n5.259973 -0.201846 1.223555\n-1.846780 4.618439 1.161308\n0.380391 -0.688360 7.234075\nMg Mn F\n2 2 10\ndirect\n0.754642 0.466052 0.721403 Mg\n0.242317 0.532817 0.277265 Mg\n-0.001525 -0.000574 0.999342 Mn\n0.498479 -0.000573 0.499336 Mn\n0.598132 0.867032 0.230836 F\n0.398818 0.131844 0.767829 F\n0.377709 0.259009 0.388782 F\n0.108143 0.808179 0.170363 F\n0.179486 0.338745 0.066939 F\n0.842289 0.301741 0.457255 F\n0.817485 0.660118 -0.068267 F\n0.154679 0.697110 0.541415 F\n0.888792 0.190671 0.828334 F\n0.619265 0.739857 0.609881 F\n",
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"formula_full": "Mg2 Mn2 F10",
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{
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"created_at": "2022-09-04T14:37:20.111433Z",
"updated_at": "2022-09-04T14:37:20.111461Z",
"structure_string": "Mg2 V4 S8\n1.0\n6.267736 -0.000033 3.618704\n2.088116 5.911228 3.620610\n-0.001173 0.001495 7.239443\nMg V S\n2 4 8\ndirect\n0.874994 0.875019 0.874997 Mg\n0.125009 0.124979 0.125001 Mg\n0.500003 0.500000 0.499999 V\n0.500002 0.500001 -0.000000 V\n0.999999 0.499999 0.500000 V\n0.500000 0.000000 0.499999 V\n0.739215 0.738991 0.738993 S\n0.261005 0.260790 0.717199 S\n0.261012 0.717199 0.260785 S\n0.717200 0.261014 0.261001 S\n0.738988 0.282798 0.739217 S\n0.282803 0.738985 0.738998 S\n0.260787 0.261010 0.261004 S\n0.738997 0.739211 0.282798 S\n",
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"volume": 268.2244440610454,
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{
"id": "jvasp-50033",
"created_at": "2022-09-04T14:37:17.120445Z",
"updated_at": "2022-09-04T14:37:17.120468Z",
"structure_string": "Ba2 Y2 Cl10\n1.0\n5.530162 3.739952 0.040257\n-5.530162 3.739952 -0.040257\n-3.995173 0.000000 9.933003\nBa Y Cl\n2 2 10\ndirect\n0.490198 0.490198 0.750000 Ba\n0.509801 0.509801 0.250000 Ba\n0.000000 -0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.048202 0.618971 0.631737 Cl\n0.793011 0.573518 0.026252 Cl\n0.381029 0.951797 0.131737 Cl\n0.055872 0.055872 0.750000 Cl\n0.573518 0.793011 0.473748 Cl\n0.426481 0.206988 0.526252 Cl\n0.944128 0.944128 0.250000 Cl\n0.618971 0.048202 0.868263 Cl\n0.206988 0.426481 -0.026252 Cl\n0.951797 0.381028 0.368263 Cl\n",
"nsites": 14,
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"density_atomic": 0.033973780115560785,
"volume": 412.08249280413963,
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"spacegroup": 15
},
{
"id": "jvasp-11047",
"created_at": "2022-09-04T14:37:20.105671Z",
"updated_at": "2022-09-04T14:37:20.105693Z",
"structure_string": "Ca2 Co4 S8\n1.0\n6.197172 -0.000000 3.577939\n2.065724 5.842749 3.577939\n-0.000000 -0.000000 7.155878\nCa Co S\n2 4 8\ndirect\n0.874999 0.874999 0.875001 Ca\n0.125000 0.125000 0.125000 Ca\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500001 0.000000 0.500000 Co\n0.726914 0.726914 0.726917 S\n0.273085 0.273085 0.680746 S\n0.273086 0.680744 0.273087 S\n0.680745 0.273085 0.273087 S\n0.726913 0.319255 0.726914 S\n0.319255 0.726914 0.726914 S\n0.273085 0.273085 0.273086 S\n0.726914 0.726914 0.319255 S\n",
"nsites": 14,
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"elements": [
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"volume": 259.1037553002035,
"volume_molar": 11.145423470445866,
"formula_full": "Ca2 Co4 S8",
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"spacegroup": 227
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{
"id": "jvasp-22979",
"created_at": "2022-09-04T14:37:32.942979Z",
"updated_at": "2022-09-04T14:37:32.942995Z",
"structure_string": "Hf4 Cu2 Ge8\n1.0\n3.791342 0.000000 -0.000000\n-0.000000 3.783172 -0.431608\n0.000000 -0.001482 16.783127\nHf Cu Ge\n4 2 8\ndirect\n0.250000 0.677671 0.355342 Hf\n0.750000 0.322329 0.644658 Hf\n0.250000 0.952306 0.904613 Hf\n0.750000 0.047694 0.095387 Hf\n0.750000 0.749934 0.499867 Cu\n0.250000 0.250066 0.500133 Cu\n0.250000 0.113191 0.226382 Ge\n0.750000 0.886809 0.773618 Ge\n0.250000 0.798824 0.597647 Ge\n0.750000 0.201176 0.402353 Ge\n0.750000 0.472243 0.944485 Ge\n0.250000 0.527757 0.055515 Ge\n0.750000 0.613016 0.226033 Ge\n0.250000 0.386984 0.773967 Ge\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05815813633884896,
"volume": 240.72298187877388,
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"formula_full": "Hf4 Cu2 Ge8",
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"spacegroup": 63
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{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
"nsites": 14,
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"elements": [
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"density": 8.365869576190093,
"density_atomic": 0.05010153563543727,
"volume": 279.43255276386526,
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"formula_full": "Hg6 S4 F4",
"formula_reduced": "Hg3(SF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-34571",
"created_at": "2022-09-04T14:37:10.914131Z",
"updated_at": "2022-09-04T14:37:10.914153Z",
"structure_string": "Mn2 Al2 F10\n1.0\n3.617598 0.000000 0.000000\n-1.808799 4.974814 0.000000\n0.000000 -0.000000 9.584191\nMn Al F\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.794276 0.588551 0.250000 Al\n0.205724 0.411449 0.750000 Al\n0.305541 0.611082 0.250000 F\n0.694459 0.388918 0.750000 F\n0.072415 0.144830 0.615107 F\n0.927585 0.855169 0.384893 F\n0.330866 0.661733 0.884332 F\n0.669134 0.338266 0.115668 F\n0.669134 0.338266 0.384332 F\n0.330866 0.661733 0.615668 F\n0.072415 0.144830 0.884893 F\n0.927585 0.855169 0.115107 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08116623906996413,
"volume": 172.48550826572364,
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"formula_full": "Mn2 Al2 F10",
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"spacegroup": 63
},
{
"id": "jvasp-54880",
"created_at": "2022-09-04T14:37:15.780279Z",
"updated_at": "2022-09-04T14:37:15.780303Z",
"structure_string": "Sm6 Te8\n1.0\n7.707780 0.000000 -2.725112\n-3.853891 6.675134 -2.725112\n0.000000 -0.000000 8.175336\nSm Te\n6 8\ndirect\n0.125000 0.750000 0.875000 Sm\n0.625000 0.375000 0.250000 Sm\n0.375000 0.250000 0.625000 Sm\n0.750000 0.874999 0.125000 Sm\n0.250000 0.625000 0.375000 Sm\n0.875000 0.125000 0.750001 Sm\n0.646805 0.646804 0.646805 Te\n-0.000000 0.853195 0.500000 Te\n0.853195 0.500000 0.000000 Te\n-0.000000 0.353195 0.500000 Te\n0.500000 -0.000000 0.853196 Te\n0.500000 -0.000000 0.353195 Te\n0.353195 0.500000 0.000000 Te\n0.146805 0.146805 0.146805 Te\n",
"nsites": 14,
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"formula_anonymous": "A3B4",
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"spacegroup": 220
},
{
"id": "jvasp-10877",
"created_at": "2022-09-04T14:37:15.808762Z",
"updated_at": "2022-09-04T14:37:15.808786Z",
"structure_string": "Ba4 Ge2 Se8\n1.0\n0.000000 7.097853 0.045375\n7.112894 0.000000 0.000000\n0.000000 -2.947405 -8.719041\nBa Ge Se\n4 2 8\ndirect\n0.717434 0.250000 0.924262 Ba\n0.282566 0.750000 0.075738 Ba\n0.782579 0.250000 0.451370 Ba\n0.217421 0.750000 0.548630 Ba\n0.792480 0.750000 0.709905 Ge\n0.207520 0.250000 0.290095 Ge\n0.011619 0.011098 0.771903 Se\n0.988381 0.511097 0.228097 Se\n0.988381 0.988902 0.228097 Se\n0.011619 0.488902 0.771903 Se\n0.627913 0.750000 0.437158 Se\n0.372087 0.250000 0.562841 Se\n0.588869 0.750000 0.871765 Se\n0.411131 0.250000 0.128235 Se\n",
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"volume": 439.2406427383395,
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"spacegroup": 11
},
{
"id": "jvasp-12386",
"created_at": "2022-09-04T14:37:11.556283Z",
"updated_at": "2022-09-04T14:37:11.556305Z",
"structure_string": "Mn2 In4 S8\n1.0\n6.593461 -0.000000 3.806737\n2.197820 6.216374 3.806737\n-0.000000 -0.000000 7.613472\nMn In S\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Mn\n0.875000 0.874999 0.875001 Mn\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000001 In\n0.500000 0.500000 0.500000 In\n0.745532 0.745532 0.745533 S\n0.254468 0.254467 0.736596 S\n0.254468 0.736596 0.254468 S\n0.736596 0.254467 0.254468 S\n0.745532 0.263404 0.745533 S\n0.263404 0.745532 0.745533 S\n0.254468 0.254467 0.254468 S\n0.745532 0.745532 0.263405 S\n",
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{
"id": "jvasp-52380",
"created_at": "2022-09-04T14:37:06.751485Z",
"updated_at": "2022-09-04T14:37:06.751522Z",
"structure_string": "Li6 Bi2 S6\n1.0\n5.433545 3.136901 2.693035\n-5.433383 3.137158 2.693076\n-0.000200 -6.274029 2.692996\nLi Bi S\n6 2 6\ndirect\n0.299821 0.899673 0.527988 Li\n0.399676 0.799819 0.027988 Li\n0.799818 0.027992 0.399673 Li\n0.527991 0.299818 0.899673 Li\n0.899675 0.527990 0.299821 Li\n0.027993 0.399672 0.799823 Li\n0.492531 0.492534 0.492534 Bi\n0.992534 0.992532 0.992535 Bi\n0.073083 0.717238 0.705603 S\n0.217239 0.573085 0.205603 S\n0.205605 0.217239 0.573086 S\n0.717243 0.705605 0.073087 S\n0.573084 0.205604 0.217240 S\n0.705601 0.073084 0.717238 S\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05083240614765751,
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"spacegroup": 161
},
{
"id": "jvasp-10166",
"created_at": "2022-09-04T14:37:16.626182Z",
"updated_at": "2022-09-04T14:37:16.626217Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n3.199064 0.011789 0.087853\n-1.575329 6.605857 -0.126846\n-1.350047 -1.698483 9.174733\nMg Sn O\n2 4 8\ndirect\n0.541677 0.178294 0.779768 Mg\n0.493681 0.854772 0.242118 Mg\n0.285227 0.629766 0.886878 Sn\n0.193025 0.238373 0.442155 Sn\n0.842345 0.794691 0.579732 Sn\n0.750198 0.403296 0.135006 Sn\n0.360147 0.548182 0.249627 O\n0.362011 0.873891 0.788202 O\n0.673375 0.159170 0.233679 O\n0.675271 0.484882 0.772257 O\n0.876352 0.707413 0.050208 O\n0.957254 0.118915 0.642661 O\n0.159063 0.325652 0.971676 O\n0.078112 0.914151 0.379225 O\n",
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}
]
}