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{
"id": "jvasp-44524",
"created_at": "2022-09-04T14:38:09.756535Z",
"updated_at": "2022-09-04T14:38:09.756554Z",
"structure_string": "Sn4 B4 O12\n1.0\n5.138182 0.000779 -0.324148\n2.557268 4.456601 0.324148\n-0.731216 1.262409 12.793928\nSn B O\n4 4 12\ndirect\n0.152841 0.625512 0.361901 Sn\n0.454704 0.112062 0.127747 Sn\n0.374487 0.847159 0.861901 Sn\n0.887938 0.545296 0.627747 Sn\n0.106102 0.454938 0.879602 B\n0.562864 0.204838 0.630655 B\n0.545062 0.893898 0.379602 B\n0.795162 0.437135 0.130654 B\n0.804402 0.174136 0.113594 O\n0.517347 0.696395 0.123965 O\n0.555012 0.939222 0.652166 O\n0.825863 0.195598 0.613594 O\n0.253629 0.972531 0.377762 O\n0.303604 0.482653 0.623965 O\n0.284389 0.205953 0.964568 O\n0.027469 0.746371 0.877762 O\n0.794047 0.715611 0.464568 O\n0.060778 0.444988 0.152166 O\n0.655199 0.963987 0.291790 O\n0.036012 0.344801 0.791790 O\n",
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{
"id": "jvasp-85228",
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"updated_at": "2022-09-04T14:37:17.691931Z",
"structure_string": "Sn4 Bi4\n1.0\n6.575777 -0.094233 -0.000000\n-3.233789 5.726458 -0.000000\n-0.000000 -0.000000 6.520202\nSn Bi\n4 4\ndirect\n0.331779 0.331779 0.830470 Sn\n0.668221 0.668221 0.169530 Sn\n0.831780 0.831780 0.669529 Sn\n0.168221 0.168221 0.330470 Sn\n0.205660 0.794341 0.000000 Bi\n0.705660 0.294341 0.500000 Bi\n0.294341 0.705660 0.500000 Bi\n0.794341 0.205660 0.000000 Bi\n",
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"volume_molar": 18.332694708528695,
"formula_full": "Sn4 Bi4",
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"spacegroup": 64
},
{
"id": "jvasp-95350",
"created_at": "2022-09-04T14:35:42.430592Z",
"updated_at": "2022-09-04T14:35:42.430621Z",
"structure_string": "Sn4 Bi4 O14\n1.0\n6.565623 -0.000000 3.790664\n2.188541 6.190130 3.790664\n0.000000 -0.000000 7.581329\nSn Bi O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 -0.000000 Bi\n-0.000000 0.500000 -0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.167884 0.582116 0.167884 O\n0.582115 0.167884 0.582116 O\n0.582115 0.167884 0.167884 O\n0.874999 0.875000 0.874999 O\n0.832115 0.417884 0.417884 O\n0.417884 0.832116 0.417884 O\n0.417884 0.417884 0.832116 O\n0.832115 0.832116 0.417884 O\n0.832115 0.417884 0.832115 O\n0.167884 0.582116 0.582115 O\n0.417884 0.832116 0.832115 O\n0.125000 0.125000 0.125000 O\n0.582115 0.582116 0.167884 O\n0.167884 0.167884 0.582116 O\n",
"nsites": 22,
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"elements": [
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"density": 8.271163193127279,
"density_atomic": 0.07140056123248029,
"volume": 308.1208273471126,
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"formula_full": "Sn4 Bi4 O14",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"id": "jvasp-5230",
"created_at": "2022-09-04T14:36:41.459591Z",
"updated_at": "2022-09-04T14:36:41.459609Z",
"structure_string": "Sn4 Br16\n1.0\n0.000000 10.226287 -0.098152\n6.910093 0.000000 0.000000\n0.000000 -2.199473 -10.106702\nSn Br\n4 16\ndirect\n0.246630 0.080380 0.870701 Sn\n0.753371 0.580380 0.629298 Sn\n0.753371 0.919620 0.129299 Sn\n0.246630 0.419620 0.370701 Sn\n0.562373 0.089090 0.194246 Br\n0.437628 0.589089 0.305753 Br\n0.313575 0.418271 0.932922 Br\n0.686425 0.918270 0.567077 Br\n0.686425 0.581729 0.067077 Br\n0.313575 0.081729 0.432922 Br\n0.053603 0.077627 0.680951 Br\n0.946397 0.922373 0.319048 Br\n0.562373 0.410910 0.694246 Br\n0.053603 0.422373 0.180951 Br\n0.186464 0.591770 0.560669 Br\n0.813537 0.091770 0.939330 Br\n0.813536 0.408230 0.439330 Br\n0.186464 0.908230 0.060669 Br\n0.946398 0.577627 0.819048 Br\n0.437628 0.910910 0.805753 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Sn",
"density": 4.0680735519200715,
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"volume": 715.677765032516,
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"formula_full": "Sn4 Br16",
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"spacegroup": 14
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{
"id": "jvasp-13062",
"created_at": "2022-09-04T14:36:50.501228Z",
"updated_at": "2022-09-04T14:36:50.501247Z",
"structure_string": "Sn4 Br8\n1.0\n4.224787 -0.000000 0.000000\n-0.000000 8.585659 0.000000\n0.000000 0.000000 10.407649\nSn Br\n4 8\ndirect\n0.250000 0.868295 0.831421 Sn\n0.750001 0.131705 0.168580 Sn\n0.250000 0.368295 0.668580 Sn\n0.750001 0.631705 0.331420 Sn\n0.250000 0.167842 0.948508 Br\n0.750001 0.832158 0.051492 Br\n0.250000 0.667842 0.551492 Br\n0.750001 0.332158 0.448508 Br\n0.250000 0.489078 0.178447 Br\n0.750001 0.510922 0.821554 Br\n0.250000 0.989078 0.321553 Br\n0.750001 0.010922 0.678447 Br\n",
"nsites": 12,
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"elements": [
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"density": 4.900397007660301,
"density_atomic": 0.03178704489858263,
"volume": 377.5122864766543,
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"formula_full": "Sn4 Br8",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-59052",
"created_at": "2022-09-04T14:38:34.991405Z",
"updated_at": "2022-09-04T14:38:34.991432Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.660329 -0.090370\n6.538734 0.000000 0.000000\n0.000000 -2.125495 -9.525124\nSn Cl\n4 16\ndirect\n0.247217 0.080910 0.872578 Sn\n0.752783 0.580910 0.627421 Sn\n0.752783 0.919089 0.127421 Sn\n0.247217 0.419089 0.372579 Sn\n0.563747 0.087436 0.191240 Cl\n0.436254 0.587436 0.308759 Cl\n0.313365 0.414946 0.934382 Cl\n0.686636 0.914945 0.565618 Cl\n0.686636 0.585054 0.065618 Cl\n0.313365 0.085054 0.434382 Cl\n0.056357 0.077703 0.682837 Cl\n0.943643 0.922296 0.317163 Cl\n0.563747 0.412563 0.691240 Cl\n0.056357 0.422296 0.182837 Cl\n0.187059 0.587948 0.560976 Cl\n0.812942 0.087949 0.939024 Cl\n0.812942 0.412051 0.439024 Cl\n0.187058 0.912051 0.060976 Cl\n0.943644 0.577703 0.817162 Cl\n0.436254 0.912563 0.808759 Cl\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cl-Sn",
"density": 2.8700643319229435,
"density_atomic": 0.03317173099213941,
"volume": 602.9230131143693,
"volume_molar": 18.15443626209029,
"formula_full": "Sn4 Cl16",
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"spacegroup": 14
},
{
"id": "jvasp-5734",
"created_at": "2022-09-04T14:37:51.670913Z",
"updated_at": "2022-09-04T14:37:51.670939Z",
"structure_string": "Sn4 Cl16\n1.0\n0.000000 9.662098 -0.089719\n6.538849 0.000000 0.000000\n0.000000 -2.126545 -9.525955\nSn Cl\n4 16\ndirect\n0.247231 0.081001 0.872667 Sn\n0.752770 0.581001 0.627334 Sn\n0.752770 0.919000 0.127334 Sn\n0.247230 0.418999 0.372667 Sn\n0.563760 0.087245 0.191176 Cl\n0.436241 0.587245 0.308825 Cl\n0.313369 0.415013 0.934532 Cl\n0.686632 0.915013 0.565469 Cl\n0.686631 0.584987 0.065469 Cl\n0.313369 0.084987 0.434531 Cl\n0.056351 0.077773 0.682969 Cl\n0.943650 0.922227 0.317032 Cl\n0.563760 0.412755 0.691176 Cl\n0.056351 0.422227 0.182969 Cl\n0.187109 0.587898 0.561034 Cl\n0.812892 0.087898 0.938967 Cl\n0.812892 0.412102 0.438967 Cl\n0.187109 0.912102 0.061034 Cl\n0.943650 0.577774 0.817032 Cl\n0.436241 0.912755 0.808825 Cl\n",
"nsites": 20,
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"elements": [
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"density": 2.869279804420745,
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"formula_full": "Sn4 Cl16",
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{
"id": "jvasp-12754",
"created_at": "2022-09-04T14:38:16.618971Z",
"updated_at": "2022-09-04T14:38:16.618992Z",
"structure_string": "Sn4 Cl4 F4\n1.0\n4.325292 -0.000000 0.000000\n0.000000 6.266251 0.000000\n0.000000 0.000000 9.874119\nSn Cl F\n4 4 4\ndirect\n0.750000 0.782397 0.089077 Sn\n0.250000 0.217603 0.910923 Sn\n0.750000 0.282397 0.410923 Sn\n0.250000 0.717603 0.589077 Sn\n0.750000 0.592931 0.853706 Cl\n0.250000 0.407069 0.146294 Cl\n0.750000 0.092931 0.646294 Cl\n0.250000 0.907069 0.353706 Cl\n0.750000 0.610467 0.513108 F\n0.250000 0.389532 0.486892 F\n0.750000 0.110468 0.986892 F\n0.250000 0.889532 0.013108 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.297724868651859,
"density_atomic": 0.044839387364790255,
"volume": 267.6218544730363,
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"formula_full": "Sn4 Cl4 F4",
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},
{
"id": "jvasp-22651",
"created_at": "2022-09-04T14:36:18.451431Z",
"updated_at": "2022-09-04T14:36:18.451463Z",
"structure_string": "Sn4 Cl8\n1.0\n4.408712 0.000000 0.000000\n0.000000 7.752880 0.000000\n0.000000 0.000000 9.233095\nSn Cl\n4 8\ndirect\n0.750000 0.767682 0.577380 Sn\n0.250000 0.232318 0.422620 Sn\n0.250000 0.732318 0.077380 Sn\n0.750000 0.267682 0.922621 Sn\n0.250000 0.519739 0.844357 Cl\n0.250000 0.142729 0.078791 Cl\n0.250000 0.019739 0.655644 Cl\n0.750000 0.480261 0.155644 Cl\n0.750000 0.857271 0.921209 Cl\n0.750000 0.357271 0.578791 Cl\n0.250000 0.642729 0.421209 Cl\n0.750000 0.980261 0.344356 Cl\n",
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{
"id": "jvasp-30616",
"created_at": "2022-09-04T14:37:11.892503Z",
"updated_at": "2022-09-04T14:37:11.892518Z",
"structure_string": "Sn4 F12\n1.0\n4.064317 -0.440817 0.082509\n-1.355826 7.690024 -1.645640\n1.643971 -0.750886 8.298540\nSn F\n4 12\ndirect\n0.253503 0.754076 0.244770 Sn\n0.746496 0.245923 0.755229 Sn\n0.063996 0.751718 0.749870 Sn\n-0.063997 0.248281 0.250130 Sn\n0.884025 0.321554 0.544073 F\n0.115974 0.678445 0.455927 F\n0.385846 0.817524 0.030131 F\n0.614153 0.182475 -0.030131 F\n0.757284 0.759427 0.242984 F\n0.242716 0.240572 0.757016 F\n0.662440 -0.013915 0.634395 F\n0.337560 0.013914 0.365605 F\n0.514900 0.377109 0.315772 F\n0.485099 0.622890 0.684228 F\n0.832446 0.510124 0.872895 F\n0.167554 0.489874 0.127104 F\n",
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{
"id": "jvasp-10128",
"created_at": "2022-09-04T14:38:09.596042Z",
"updated_at": "2022-09-04T14:38:09.596069Z",
"structure_string": "Sn4 F8\n1.0\n4.671266 0.000000 0.000000\n0.000000 5.386055 0.000000\n0.000000 0.000000 8.231625\nSn F\n4 8\ndirect\n0.288817 0.006751 0.621756 Sn\n0.788818 0.493249 0.378244 Sn\n0.711184 0.506750 0.878243 Sn\n0.211183 0.993249 0.121756 Sn\n0.073462 0.787345 0.805859 F\n0.573462 0.712654 0.194140 F\n0.926539 0.287345 0.694140 F\n0.426538 0.212654 0.305860 F\n0.541887 0.106747 0.955947 F\n0.041887 0.393253 0.044052 F\n0.458113 0.606746 0.544052 F\n0.958114 0.893252 0.455947 F\n",
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"volume": 207.10517925737778,
"volume_molar": 10.393471180108012,
"formula_full": "Sn4 F8",
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"spacegroup": 19
},
{
"id": "jvasp-10129",
"created_at": "2022-09-04T14:38:11.412309Z",
"updated_at": "2022-09-04T14:38:11.412334Z",
"structure_string": "Sn4 F8\n1.0\n5.081996 -0.000000 0.000000\n-0.000000 5.081996 -0.000000\n0.000000 -0.000000 8.244906\nSn F\n4 8\ndirect\n0.021137 0.021137 0.500000 Sn\n0.478863 0.521138 0.750000 Sn\n0.521138 0.478863 0.250000 Sn\n0.978864 0.978864 0.000000 Sn\n0.749915 0.862730 0.324167 F\n0.250085 0.137271 0.824168 F\n0.862730 0.749915 0.675833 F\n0.362729 0.750086 0.074167 F\n0.137271 0.250085 0.175833 F\n0.249915 0.637272 0.425833 F\n0.750086 0.362729 0.925833 F\n0.637272 0.249915 0.574167 F\n",
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"formula_full": "Sn4 F8",
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"spacegroup": 92
}
]
}