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{
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{
"id": "jvasp-5707",
"created_at": "2022-09-04T14:37:09.251646Z",
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"structure_string": "Si6 Ir2\n1.0\n2.201448 -3.813019 0.000000\n2.201448 3.813019 0.000000\n0.000000 0.000000 7.493070\nSi Ir\n6 2\ndirect\n0.333333 0.666667 0.915966 Si\n0.666667 0.333333 0.415966 Si\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.333333 0.666667 0.584034 Si\n0.666667 0.333333 0.084034 Si\n0.666667 0.333333 0.750000 Ir\n0.333333 0.666667 0.250000 Ir\n",
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{
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"structure_string": "Si6 Ir2\n1.0\n2.201448 -3.813019 -0.000000\n2.201448 3.813019 -0.000000\n-0.000000 -0.000000 7.493070\nSi Ir\n6 2\ndirect\n0.333333 0.666667 0.915966 Si\n0.666667 0.333333 0.415966 Si\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.333333 0.666667 0.584034 Si\n0.666667 0.333333 0.084034 Si\n0.666667 0.333333 0.750000 Ir\n0.333333 0.666667 0.250000 Ir\n",
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{
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"structure_string": "Si6 H2\n1.0\n-1.940327 -3.360744 0.000000\n1.940334 -3.360748 0.000030\n0.000087 -2.240546 11.275275\nSi H\n6 2\ndirect\n0.415966 0.415912 0.752157 Si\n0.584036 0.584088 0.247842 Si\n0.345243 0.345239 0.964276 Si\n0.654759 0.654760 0.035723 Si\n0.771987 0.771945 0.684084 Si\n0.228015 0.228054 0.315916 Si\n0.816470 0.816541 0.550520 H\n0.183532 0.183458 0.449479 H\n",
"nsites": 8,
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"spacegroup": 166
},
{
"id": "jvasp-12058",
"created_at": "2022-09-04T14:37:04.133132Z",
"updated_at": "2022-09-04T14:37:04.133143Z",
"structure_string": "Si6 H2\n1.0\n-1.939104 -3.358626 0.000000\n-1.939139 3.358646 -0.000013\n-0.000036 0.000021 -11.374605\nSi H\n6 2\ndirect\n0.666666 0.333333 0.464546 Si\n0.333334 0.666667 0.535454 Si\n0.666662 0.333325 0.254296 Si\n0.333338 0.666675 0.745704 Si\n0.333323 0.666648 0.186629 Si\n0.666677 0.333352 0.813372 Si\n0.333335 0.666671 0.054110 H\n0.666665 0.333329 0.945890 H\n",
"nsites": 8,
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},
{
"id": "jvasp-182",
"created_at": "2022-09-04T14:37:40.708553Z",
"updated_at": "2022-09-04T14:37:40.708578Z",
"structure_string": "Si6 C6\n1.0\n1.550354 -2.685291 0.000000\n1.550354 2.685291 0.000000\n0.000000 0.000000 15.218138\nSi C\n6 6\ndirect\n0.333332 0.666666 0.167045 Si\n0.666666 0.333332 0.667045 Si\n0.666666 0.333332 0.333507 Si\n0.333332 0.666666 0.833507 Si\n0.000000 0.000000 0.500266 Si\n0.000000 0.000000 0.000266 Si\n0.000000 0.000000 0.125621 C\n0.000000 0.000000 0.625621 C\n0.333332 0.666666 0.292005 C\n0.666666 0.333332 0.792005 C\n0.666666 0.333332 0.458456 C\n0.333332 0.666666 0.958457 C\n",
"nsites": 12,
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"elements": [
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"chemical_system": "C-Si",
"density": 3.152752069031186,
"density_atomic": 0.0947038210486196,
"volume": 126.71083243662756,
"volume_molar": 6.358920572917874,
"formula_full": "Si6 C6",
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"spacegroup": 186
},
{
"id": "jvasp-58917",
"created_at": "2022-09-04T14:36:53.794607Z",
"updated_at": "2022-09-04T14:36:53.794631Z",
"structure_string": "Si6 C2 Cl16\n1.0\n8.452984 0.018176 -0.035100\n-1.823454 8.691548 0.141890\n-3.973014 -1.788021 7.901975\nSi C Cl\n6 2 16\ndirect\n0.112358 0.429862 0.604724 Si\n0.887643 0.570139 0.395276 Si\n0.691738 0.203831 0.338527 Si\n0.308263 0.796170 0.661474 Si\n0.982824 0.283897 0.216463 Si\n0.017177 0.716104 0.783538 Si\n0.909827 0.357188 0.377745 C\n0.090174 0.642812 0.622255 C\n0.237824 0.792307 0.020818 Cl\n0.762177 0.207694 0.979183 Cl\n0.899681 0.897410 0.724667 Cl\n0.100320 0.102590 0.275334 Cl\n0.372495 0.786065 0.468345 Cl\n0.627506 0.213936 0.531656 Cl\n0.532669 0.777178 0.870413 Cl\n0.904361 0.685248 0.215059 Cl\n0.283579 0.019079 0.699000 Cl\n0.716421 -0.019078 0.301001 Cl\n0.169668 0.452145 0.193598 Cl\n0.095640 0.314753 0.784941 Cl\n0.643973 0.581929 0.385837 Cl\n0.356028 0.418072 0.614163 Cl\n0.467332 0.222823 0.129588 Cl\n0.830333 0.547856 0.806402 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "C-Cl-Si",
"density": 2.169182185302596,
"density_atomic": 0.04126377381257888,
"volume": 581.6239714042786,
"volume_molar": 14.594255938278252,
"formula_full": "Si6 C2 Cl16",
"formula_reduced": "Si3CCl8",
"formula_anonymous": "AB3C8",
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"spacegroup": 2
},
{
"id": "jvasp-32287",
"created_at": "2022-09-04T14:38:08.444204Z",
"updated_at": "2022-09-04T14:38:08.444218Z",
"structure_string": "Si6 C2 Cl16\n1.0\n7.572025 -0.018278 -3.758296\n-2.417444 8.503466 -0.851433\n0.003172 0.060791 9.023120\nSi C Cl\n6 2 16\ndirect\n0.112326 0.429837 0.604716 Si\n0.887675 0.570163 0.395284 Si\n0.691752 0.203825 0.338455 Si\n0.308249 0.796175 0.661545 Si\n0.982909 0.283890 0.216492 Si\n0.017092 0.716110 0.783508 Si\n0.909854 0.357193 0.377729 C\n0.090147 0.642807 0.622271 C\n0.095546 0.314702 0.784904 Cl\n0.904455 0.685299 0.215096 Cl\n0.716424 0.980909 0.300911 Cl\n0.356001 0.418062 0.614189 Cl\n0.467424 0.222866 0.129504 Cl\n0.532578 0.777134 0.870497 Cl\n0.627441 0.213913 0.531538 Cl\n0.372560 0.786087 0.468462 Cl\n0.100443 0.102612 0.275470 Cl\n0.899558 0.897388 0.724531 Cl\n0.762345 0.207599 0.979206 Cl\n0.237656 0.792401 0.020794 Cl\n0.169722 0.452165 0.193611 Cl\n0.830279 0.547835 0.806389 Cl\n0.644000 0.581939 0.385812 Cl\n0.283577 0.019091 0.699089 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.169153212323169,
"density_atomic": 0.04126322266732337,
"volume": 581.631740048403,
"volume_molar": 14.594450871063385,
"formula_full": "Si6 C2 Cl16",
"formula_reduced": "Si3CCl8",
"formula_anonymous": "AB3C8",
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"spacegroup": 2
},
{
"id": "jvasp-23902",
"created_at": "2022-09-04T14:37:41.750043Z",
"updated_at": "2022-09-04T14:37:41.750084Z",
"structure_string": "Si6 Bi8 O24\n1.0\n8.450712 -0.000000 -2.987778\n-4.225356 7.318531 -2.987778\n0.000000 0.000000 8.963334\nSi Bi O\n6 8 24\ndirect\n0.250000 0.625000 0.375000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.250000 0.625000 Si\n0.749999 0.875000 0.124999 Si\n0.125000 0.750000 0.874999 Si\n0.875000 0.125000 0.749999 Si\n0.161348 0.161348 0.161348 Bi\n0.500000 -0.000000 0.338651 Bi\n0.500000 -0.000000 0.838651 Bi\n0.838651 0.500000 -0.000000 Bi\n-0.000000 0.838652 0.499999 Bi\n-0.000000 0.338652 0.500000 Bi\n0.338651 0.500000 -0.000000 Bi\n0.661348 0.661348 0.661348 Bi\n0.429764 0.771087 0.580718 O\n0.309631 0.658678 0.228912 O\n0.658678 0.228913 0.309631 O\n0.809631 0.728913 0.158678 O\n0.349046 0.190369 0.419281 O\n0.150954 0.570236 0.841321 O\n0.341322 0.070236 0.650954 O\n0.070235 0.650954 0.341321 O\n0.580718 0.429764 0.771087 O\n0.728913 0.158678 0.809631 O\n0.228913 0.309631 0.658678 O\n0.271087 0.929764 0.080718 O\n0.650954 0.341322 0.070235 O\n0.841322 0.150954 0.570235 O\n0.158678 0.809631 0.728912 O\n0.771087 0.580718 0.429764 O\n0.919281 0.690369 0.849045 O\n0.190368 0.419282 0.349046 O\n0.690368 0.849046 0.919281 O\n0.929764 0.080718 0.271087 O\n0.849045 0.919281 0.690368 O\n0.419281 0.349046 0.190368 O\n0.080718 0.271087 0.929764 O\n0.570235 0.841322 0.150954 O\n",
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"elements": [
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"density_atomic": 0.0685483173760683,
"volume": 554.3535050105638,
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"formula_anonymous": "A3B4C12",
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},
{
"id": "jvasp-29463",
"created_at": "2022-09-04T14:36:32.997818Z",
"updated_at": "2022-09-04T14:36:32.997848Z",
"structure_string": "Si6 Bi4 O18\n1.0\n6.844076 -0.000000 -0.000000\n-3.422038 5.927144 0.000000\n0.000000 0.000000 9.655470\nSi Bi O\n6 4 18\ndirect\n0.218235 0.280783 0.750000 Si\n0.719217 0.937451 0.750000 Si\n0.781765 0.719217 0.250000 Si\n0.937452 0.218235 0.250000 Si\n0.062548 0.781765 0.750000 Si\n0.280783 0.062548 0.250000 Si\n0.333333 0.666667 0.471291 Bi\n0.333333 0.666667 0.028709 Bi\n0.666667 0.333333 0.528709 Bi\n0.666667 0.333333 0.971291 Bi\n0.071460 0.656245 0.608817 O\n0.415215 0.071461 0.108817 O\n0.751769 0.946055 0.250000 O\n0.656246 0.584785 0.391183 O\n0.656246 0.584785 0.108817 O\n0.071460 0.656245 0.891183 O\n0.415215 0.071461 0.391183 O\n0.805715 0.751769 0.750000 O\n0.946056 0.194285 0.750000 O\n0.928540 0.343754 0.108817 O\n0.928540 0.343754 0.391183 O\n0.053944 0.805714 0.250000 O\n0.343754 0.415215 0.608817 O\n0.343754 0.415215 0.891183 O\n0.584785 0.928539 0.608817 O\n0.194285 0.248231 0.250000 O\n0.248231 0.053945 0.750000 O\n0.584785 0.928539 0.891183 O\n",
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"formula_full": "Si6 Bi4 O18",
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},
{
"id": "jvasp-4216",
"created_at": "2022-09-04T14:36:12.655570Z",
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"volume": 279.6176082728059,
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"formula_full": "Si6 As6",
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"spacegroup": 12
},
{
"id": "jvasp-37225",
"created_at": "2022-09-04T14:37:59.909911Z",
"updated_at": "2022-09-04T14:37:59.909931Z",
"structure_string": "Si6 As2\n1.0\n2.863143 -4.959110 -0.000000\n2.863143 4.959110 -0.000000\n-0.000000 0.000000 4.818376\nSi As\n6 2\ndirect\n0.682922 0.841460 0.750001 Si\n0.158539 0.317077 0.750001 Si\n0.158538 0.841461 0.750001 Si\n0.317077 0.158539 0.250000 Si\n0.841460 0.682922 0.250000 Si\n0.841461 0.158538 0.250000 Si\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750001 As\n",
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"volume": 136.82878285128047,
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"spacegroup": 194
},
{
"id": "jvasp-55235",
"created_at": "2022-09-04T14:37:32.090797Z",
"updated_at": "2022-09-04T14:37:32.090814Z",
"structure_string": "Si6 Ag6 Sn4 P12\n1.0\n8.553997 0.000000 -3.024295\n-4.276998 7.407978 -3.024295\n-0.000000 -0.000000 9.072883\nSi Ag Sn P\n6 6 4 12\ndirect\n0.250000 0.750000 0.500000 Si\n0.500000 0.750000 0.250001 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.750000 0.500000 0.250001 Si\n0.500000 0.250000 0.750000 Si\n0.803195 0.803195 0.000001 Ag\n-0.000000 0.803195 0.803195 Ag\n0.196805 0.196805 0.000000 Ag\n0.196805 0.000000 0.196805 Ag\n0.803195 0.000000 0.803195 Ag\n-0.000000 0.196805 0.196805 Ag\n0.408250 -0.000000 0.000000 Sn\n0.591750 0.591750 0.591750 Sn\n0.000000 0.000000 0.408250 Sn\n-0.000000 0.408250 0.000000 Sn\n0.497555 0.250990 0.497555 P\n0.497555 0.497555 0.250990 P\n0.502445 0.753435 0.000001 P\n-0.000000 0.502445 0.753435 P\n0.502445 0.000000 0.753435 P\n0.753435 0.000000 0.502445 P\n0.753435 0.502445 0.000001 P\n-0.000000 0.753435 0.502445 P\n0.749010 0.246565 0.246565 P\n0.246565 0.749010 0.246565 P\n0.246565 0.246565 0.749010 P\n0.250990 0.497555 0.497555 P\n",
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"elements": [
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],
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"density": 4.800988406065086,
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"volume": 574.928831233397,
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"formula_full": "Si6 Ag6 Sn4 P12",
"formula_reduced": "Si3Ag3(SnP3)2",
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}
]
}