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{
"id": "jvasp-20928",
"created_at": "2022-09-04T14:38:05.178721Z",
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"structure_string": "Sm4 P4 O16\n1.0\n0.000000 6.393439 0.018779\n6.917508 0.000000 0.000000\n0.000000 -4.760187 -6.530681\nSm P O\n4 4 16\ndirect\n0.183376 0.655223 0.781178 Sm\n0.816623 0.155223 0.718822 Sm\n0.816623 0.344777 0.218822 Sm\n0.183376 0.844777 0.281178 Sm\n0.688401 0.661245 0.801904 P\n0.311598 0.161245 0.698095 P\n0.311598 0.338755 0.198095 P\n0.688401 0.838755 0.301904 P\n0.119641 0.164793 0.117145 O\n0.880359 0.664793 0.382855 O\n0.812500 0.502958 0.750252 O\n0.187499 0.002958 0.749748 O\n0.187500 0.497042 0.249748 O\n0.812500 0.997042 0.250252 O\n0.659393 0.897584 0.472324 O\n0.407727 0.789804 0.120753 O\n0.340607 0.102417 0.527676 O\n0.659392 0.602417 0.972324 O\n0.119641 0.335207 0.617145 O\n0.592273 0.289804 0.379247 O\n0.592273 0.210196 0.879247 O\n0.407727 0.710197 0.620752 O\n0.340607 0.397584 0.027676 O\n0.880359 0.835207 0.882855 O\n",
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{
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"structure_string": "Na4 V2 B2 As2 O14\n1.0\n0.000000 5.488995 -0.018879\n6.565377 0.000000 0.000000\n0.000000 -0.448235 -9.155905\nNa V B As O\n4 2 2 2 14\ndirect\n0.771149 0.006130 0.206632 Na\n0.771149 0.493871 0.206632 Na\n0.228853 0.506130 0.793368 Na\n0.228853 0.993871 0.793368 Na\n0.218479 0.250000 0.329748 V\n0.781523 0.750000 0.670251 V\n0.288735 0.250000 0.074125 B\n0.711266 0.750000 0.925875 B\n0.280730 0.750000 0.438742 As\n0.719271 0.250000 0.561257 As\n0.534800 0.750000 0.803472 O\n0.807449 0.044121 0.667451 O\n0.807449 0.455879 0.667451 O\n0.128582 0.750000 0.596996 O\n0.406658 0.250000 0.526006 O\n0.593344 0.750000 0.473993 O\n0.058960 0.250000 0.140221 O\n0.192553 0.544121 0.332549 O\n0.192553 0.955880 0.332549 O\n0.465202 0.250000 0.196527 O\n0.941042 0.750000 0.859778 O\n0.664625 0.750000 0.064144 O\n0.871419 0.250000 0.403003 O\n0.335376 0.250000 0.935855 O\n",
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{
"id": "jvasp-27504",
"created_at": "2022-09-04T14:38:18.812722Z",
"updated_at": "2022-09-04T14:38:18.812745Z",
"structure_string": "Na2 Y6 Si2 S14\n1.0\n4.966997 -8.603091 0.000000\n4.966997 8.603091 -0.000000\n0.000000 0.000000 5.734027\nNa Y Si S\n2 6 2 14\ndirect\n0.000000 0.000000 0.965141 Na\n0.000000 0.000000 0.465140 Na\n0.362176 0.231227 0.245848 Y\n0.231227 0.869051 0.745849 Y\n0.869051 0.637824 0.245848 Y\n0.768773 0.130949 0.245848 Y\n0.130949 0.362176 0.745849 Y\n0.637824 0.768773 0.745849 Y\n0.333333 0.666667 0.331361 Si\n0.666667 0.333333 0.831361 Si\n0.477795 0.893075 0.483122 S\n0.893075 0.415281 0.983122 S\n0.584719 0.477795 0.983122 S\n0.522206 0.106926 0.983122 S\n0.333333 0.666667 0.961629 S\n0.666667 0.333333 0.461629 S\n0.834541 0.096879 0.712521 S\n0.106926 0.584719 0.483122 S\n0.737663 0.834542 0.212521 S\n0.096879 0.262338 0.212521 S\n0.415281 0.522206 0.483122 S\n0.262338 0.165459 0.712521 S\n0.903121 0.737663 0.712521 S\n0.165459 0.903121 0.212521 S\n",
"nsites": 24,
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"elements": [
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"density": 3.6748427808212503,
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{
"id": "jvasp-42168",
"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
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"density_atomic": 0.08599100310373828,
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"formula_full": "Li4 Mn2 C2 S2 O14",
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{
"id": "jvasp-25578",
"created_at": "2022-09-04T14:38:13.995997Z",
"updated_at": "2022-09-04T14:38:13.996023Z",
"structure_string": "Hg8 Se4 O12\n1.0\n7.003708 0.000000 3.474640\n3.068316 7.991693 2.611189\n-0.076163 -0.048978 8.949404\nHg Se O\n8 4 12\ndirect\n0.367169 0.224456 0.560858 Hg\n0.652484 0.439141 0.775543 Hg\n0.847518 0.224456 0.560858 Hg\n0.152484 0.775544 0.439141 Hg\n0.867169 0.560858 0.224456 Hg\n0.632833 0.775544 0.439141 Hg\n0.347518 0.560858 0.224456 Hg\n0.132832 0.439141 0.775544 Hg\n0.696872 0.770549 0.835708 Se\n0.196872 0.835708 0.770549 Se\n0.303130 0.229450 0.164291 Se\n0.803130 0.164291 0.229450 Se\n0.386384 0.921316 0.652002 O\n0.040299 0.921316 0.652002 O\n0.175330 0.288160 0.361180 O\n0.540299 0.652002 0.921316 O\n0.675331 0.361180 0.288160 O\n0.824671 0.711839 0.638819 O\n0.959703 0.078683 0.347997 O\n0.613618 0.078683 0.347997 O\n0.113618 0.347997 0.078683 O\n0.886384 0.652002 0.921316 O\n0.324671 0.638819 0.711839 O\n0.459703 0.347997 0.078683 O\n",
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"formula_full": "Hg8 Se4 O12",
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"spacegroup": 72
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{
"id": "jvasp-13384",
"created_at": "2022-09-04T14:38:06.387651Z",
"updated_at": "2022-09-04T14:38:06.387681Z",
"structure_string": "Na12 Au4 O8\n1.0\n9.722332 0.000000 0.000000\n0.000000 9.722332 0.000000\n0.000000 0.000000 4.589024\nNa Au O\n12 4 8\ndirect\n0.658108 0.658108 0.500000 Na\n0.013240 0.348684 0.500000 Na\n0.341891 0.341891 0.500000 Na\n0.841891 0.158108 0.000000 Na\n0.486759 0.848684 0.000000 Na\n0.513240 0.151316 0.000000 Na\n0.158108 0.841891 0.000000 Na\n0.348684 0.013240 0.500000 Na\n0.848684 0.486759 0.000000 Na\n0.986759 0.651316 0.500000 Na\n0.151316 0.513240 0.000000 Na\n0.651316 0.986759 0.500000 Na\n0.667171 0.332829 0.500000 Au\n0.167171 0.167171 0.000000 Au\n0.832828 0.832828 0.000000 Au\n0.332829 0.667171 0.500000 Au\n0.016387 0.310209 0.000000 O\n0.310209 0.016387 0.000000 O\n0.689791 0.983613 0.000000 O\n0.483613 0.810209 0.500000 O\n0.516387 0.189791 0.500000 O\n0.189791 0.516387 0.500000 O\n0.983613 0.689791 0.000000 O\n0.810209 0.483613 0.500000 O\n",
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{
"id": "jvasp-44137",
"created_at": "2022-09-04T14:38:11.780813Z",
"updated_at": "2022-09-04T14:38:11.780835Z",
"structure_string": "Mn8 O4 F12\n1.0\n-4.831963 4.831963 6.407928\n-0.028304 4.750535 -3.163624\n-4.750535 0.028304 -3.163624\nMn O F\n8 4 12\ndirect\n0.883904 0.647073 0.647073 Mn\n0.606990 0.887578 0.887578 Mn\n0.767585 0.258116 0.258116 Mn\n0.500000 0.499999 0.499999 Mn\n0.232415 0.741881 0.741881 Mn\n0.393010 0.112420 0.112420 Mn\n0.116095 0.352925 0.352925 Mn\n0.000000 0.000000 0.000000 Mn\n0.024916 0.792167 0.792167 O\n0.500000 0.805962 0.194035 O\n0.500000 0.194035 0.805962 O\n0.975084 0.207830 0.207830 O\n-0.000000 0.693285 0.306713 F\n0.733209 0.575842 0.957388 F\n0.733209 0.957388 0.575842 F\n0.457937 0.719716 0.719716 F\n0.733498 0.489041 0.489041 F\n0.221352 0.974264 0.974264 F\n0.778648 0.025734 0.025734 F\n0.266502 0.510957 0.510957 F\n0.542062 0.280282 0.280282 F\n-0.000000 0.306713 0.693285 F\n0.266791 0.042610 0.424156 F\n0.266791 0.424156 0.042610 F\n",
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{
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"created_at": "2022-09-04T14:38:28.580364Z",
"updated_at": "2022-09-04T14:38:28.580410Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n0.000000 7.181971 0.009680\n6.931881 0.000000 0.000000\n0.000000 -1.916795 -8.126761\nIn Te Cl O\n4 4 4 12\ndirect\n0.798126 0.750151 0.678388 In\n0.201875 0.249849 0.321612 In\n0.701875 0.250151 0.321612 In\n0.298126 0.749849 0.678388 In\n0.943464 0.731797 0.291668 Te\n0.556536 0.231797 0.708332 Te\n0.443465 0.768203 0.291667 Te\n0.056536 0.268203 0.708332 Te\n0.111472 0.793053 0.910249 Cl\n0.888528 0.206947 0.089751 Cl\n0.611472 0.706947 0.910249 Cl\n0.388529 0.293053 0.089751 Cl\n0.492395 0.283623 0.472236 O\n0.007605 0.783623 0.527763 O\n0.256611 0.444783 0.685227 O\n0.756611 0.055217 0.685227 O\n0.154855 0.554765 0.310159 O\n0.654855 0.945235 0.310159 O\n0.345146 0.054765 0.689841 O\n0.845146 0.445235 0.689841 O\n0.743390 0.555217 0.314772 O\n0.507605 0.716377 0.527764 O\n0.992395 0.216377 0.472236 O\n0.243390 0.944783 0.314772 O\n",
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{
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"created_at": "2022-09-04T14:38:29.213306Z",
"updated_at": "2022-09-04T14:38:29.213327Z",
"structure_string": "Pr6 Cu2 Si2 S14\n1.0\n5.125786 -8.878121 -0.000000\n5.125786 8.878121 0.000000\n-0.000000 -0.000000 5.801734\nPr Cu Si S\n6 2 2 14\ndirect\n0.767462 0.124964 0.733025 Pr\n0.642498 0.767462 0.233025 Pr\n0.357503 0.232538 0.733025 Pr\n0.124964 0.357502 0.233025 Pr\n0.875037 0.642498 0.733025 Pr\n0.232539 0.875036 0.233025 Pr\n0.000000 0.000000 0.211056 Cu\n0.000000 0.000000 0.711056 Cu\n0.333333 0.666667 0.816840 Si\n0.666667 0.333333 0.316840 Si\n0.412551 0.524930 0.959172 S\n0.912499 0.747672 0.220117 S\n0.112379 0.587450 0.959172 S\n0.252329 0.164829 0.220117 S\n0.164829 0.912499 0.720117 S\n0.475070 0.887622 0.959172 S\n0.524930 0.112379 0.459172 S\n0.887622 0.412551 0.459172 S\n0.835172 0.087502 0.220117 S\n0.333333 0.666667 0.452428 S\n0.087502 0.252329 0.720117 S\n0.587450 0.475070 0.459172 S\n0.666667 0.333333 0.952428 S\n0.747672 0.835172 0.720117 S\n",
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{
"id": "jvasp-44453",
"created_at": "2022-09-04T14:38:06.226515Z",
"updated_at": "2022-09-04T14:38:06.226537Z",
"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 O\n",
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{
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"created_at": "2022-09-04T14:38:05.848710Z",
"updated_at": "2022-09-04T14:38:05.848739Z",
"structure_string": "K6 B6 S12\n1.0\n8.755984 -0.072915 -3.482747\n-5.111345 7.109622 -3.482747\n-0.037766 -0.072915 9.423128\nK B S\n6 6 12\ndirect\n0.700775 0.799223 0.249999 K\n0.799222 0.249999 0.700775 K\n0.299223 0.200775 0.749999 K\n0.749999 0.299223 0.200775 K\n0.200775 0.749999 0.299223 K\n0.249999 0.700775 0.799223 K\n0.865299 0.749999 0.634698 B\n0.749998 0.634698 0.865299 B\n0.634698 0.865299 0.749999 B\n0.134699 0.250000 0.365300 B\n0.365300 0.134699 0.249999 B\n0.249999 0.365300 0.134699 B\n0.249999 0.130458 0.369541 S\n0.978860 0.749999 0.521136 S\n0.749998 0.521137 0.978861 S\n0.521136 0.978861 0.749999 S\n0.021137 0.250000 0.478862 S\n0.249999 0.478862 0.021137 S\n0.478861 0.021138 0.249999 S\n0.749998 0.869541 0.630457 S\n0.869540 0.630457 0.749998 S\n0.369541 0.250000 0.130458 S\n0.130458 0.369541 0.250000 S\n0.630456 0.749999 0.869540 S\n",
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"density_atomic": 0.041477433539615034,
"volume": 578.6278935768202,
"volume_molar": 14.519077594924628,
"formula_full": "K6 B6 S12",
"formula_reduced": "KBS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5876376458333334,
"spacegroup": 167
},
{
"id": "jvasp-29603",
"created_at": "2022-09-04T14:38:28.337533Z",
"updated_at": "2022-09-04T14:38:28.337548Z",
"structure_string": "Cd8 I16\n1.0\n4.287276 -0.000000 -0.000000\n-2.143638 3.712890 0.000000\n-0.000000 -0.000000 55.008032\nCd I\n8 16\ndirect\n0.666667 0.333333 0.906255 Cd\n0.666667 0.333333 0.781253 Cd\n0.000000 0.000000 0.281204 Cd\n0.666667 0.333333 0.531257 Cd\n0.666667 0.333333 0.406261 Cd\n0.000000 0.000000 0.156265 Cd\n0.666667 0.333333 0.031219 Cd\n0.666667 0.333333 0.656257 Cd\n0.000000 0.000000 0.874745 I\n0.000000 0.000000 0.749740 I\n0.333333 0.666667 0.937770 I\n0.333333 0.666667 0.312732 I\n0.000000 0.000000 0.624747 I\n0.333333 0.666667 0.187778 I\n0.333333 0.666667 0.437778 I\n0.666667 0.333333 0.124756 I\n0.333333 0.666667 0.062751 I\n0.000000 0.000000 0.374749 I\n0.333333 0.666667 0.687772 I\n0.333333 0.666667 0.562777 I\n-0.000000 -0.000000 -0.000286 I\n0.333333 0.666667 0.812772 I\n0.666667 0.333333 0.249704 I\n0.000000 0.000000 0.499745 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.555989782267704,
"density_atomic": 0.027408900133756155,
"volume": 875.6279851755951,
"volume_molar": 21.971479083844276,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001533333333333,
"spacegroup": 156
}
]
}