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{
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{
"id": "jvasp-97751",
"created_at": "2022-09-04T14:38:16.829051Z",
"updated_at": "2022-09-04T14:38:16.829073Z",
"structure_string": "C16 Se8 N16\n1.0\n6.710461 0.000000 0.000000\n0.000000 8.437974 0.000000\n0.000000 0.000000 12.600302\nC Se N\n16 8 16\ndirect\n0.725920 0.686751 0.636368 C\n0.842374 0.485409 0.624059 C\n0.157626 0.514590 0.375941 C\n0.842374 0.985409 0.875941 C\n0.657626 0.985409 0.375941 C\n0.157626 0.014590 0.124059 C\n0.657626 0.485409 0.124059 C\n0.342374 0.514590 0.875941 C\n0.274080 0.813248 0.136368 C\n0.774080 0.686751 0.136368 C\n0.588199 0.893753 0.888662 C\n0.225920 0.813248 0.636368 C\n0.342374 0.014590 0.624059 C\n0.911800 0.893753 0.388662 C\n0.774080 0.186751 0.363632 C\n0.411801 0.106247 0.111338 C\n0.225920 0.313249 0.863632 Se\n0.725920 0.186751 0.863632 Se\n0.274080 0.313249 0.363632 Se\n0.911800 0.393753 0.111338 Se\n0.088199 0.606246 0.888662 Se\n0.411801 0.606246 0.388662 Se\n0.088199 0.106247 0.611338 Se\n0.588199 0.393753 0.611338 Se\n0.344403 0.687483 0.143354 N\n0.564337 0.671313 0.396180 N\n0.655597 0.312517 0.856646 N\n0.435663 0.828686 0.896180 N\n0.064337 0.328686 0.103820 N\n0.655597 0.812516 0.643354 N\n0.844403 0.312517 0.356646 N\n0.155597 0.687483 0.643354 N\n0.064337 0.828686 0.396180 N\n0.935663 0.171314 0.603820 N\n0.844403 0.812516 0.143354 N\n0.344403 0.187483 0.356646 N\n0.155597 0.187483 0.856646 N\n0.435663 0.328686 0.603820 N\n0.564337 0.171314 0.103820 N\n0.935663 0.671313 0.896180 N\n",
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],
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{
"id": "jvasp-17785",
"created_at": "2022-09-04T14:38:16.954589Z",
"updated_at": "2022-09-04T14:38:16.954598Z",
"structure_string": "Sm1 Mn2 Ge2\n1.0\n3.748340 0.000000 -1.311067\n-0.458576 3.720182 -1.311067\n0.044066 0.049831 6.139765\nSm Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.749999 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.622090 0.622090 0.244181 Ge\n0.377910 0.377909 0.755819 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
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"density": 7.820327442149928,
"density_atomic": 0.05806811840954657,
"volume": 86.10576917157324,
"volume_molar": 10.370821243985654,
"formula_full": "Sm1 Mn2 Ge2",
"formula_reduced": "Sm(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.383009051551724,
"spacegroup": 139
},
{
"id": "jvasp-17649",
"created_at": "2022-09-04T14:38:16.985321Z",
"updated_at": "2022-09-04T14:38:16.985340Z",
"structure_string": "U1 Si2 Ir2\n1.0\n3.794573 0.000000 -1.456263\n-0.558877 3.753191 -1.456263\n0.047893 0.055552 5.796672\nU Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.617017 0.617018 0.234036 Si\n0.382980 0.382981 0.765964 Si\n0.749999 0.250000 0.500000 Ir\n0.249999 0.749999 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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"Si",
"Ir"
],
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"density": 13.549538137203458,
"density_atomic": 0.060118736126393735,
"volume": 83.1687477509173,
"volume_molar": 10.017078115779148,
"formula_full": "U1 Si2 Ir2",
"formula_reduced": "U(SiIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.431475079999999,
"spacegroup": 139
},
{
"id": "jvasp-17475",
"created_at": "2022-09-04T14:38:17.013506Z",
"updated_at": "2022-09-04T14:38:17.013532Z",
"structure_string": "Ni1 Ag2 O2\n1.0\n2.921727 0.034456 7.960538\n1.443020 2.540742 7.960538\n0.058400 0.034456 8.479578\nNi Ag O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.787227 0.787230 0.787226 Ag\n0.212773 0.212773 0.212772 Ag\n0.373489 0.373490 0.373488 O\n0.626511 0.626513 0.626510 O\n",
"nsites": 5,
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"elements": [
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"O"
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"volume": 60.95455008123521,
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"formula_full": "Ni1 Ag2 O2",
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"spacegroup": 166
},
{
"id": "jvasp-108954",
"created_at": "2022-09-04T14:38:16.981670Z",
"updated_at": "2022-09-04T14:38:16.981685Z",
"structure_string": "Zn2 Pb4 N4\n1.0\n3.614783 -0.000000 0.000000\n0.000000 6.337174 0.000000\n-0.000000 -0.000000 11.042748\nZn Pb N\n2 4 4\ndirect\n0.749999 0.342638 0.750000 Zn\n0.250000 0.657361 0.250000 Zn\n0.749999 0.737735 0.969171 Pb\n0.749999 0.737735 0.530829 Pb\n0.250000 0.262265 0.030829 Pb\n0.250000 0.262265 0.469171 Pb\n0.749999 0.374965 0.585468 N\n0.749999 0.374965 0.914532 N\n0.250000 0.625034 0.414532 N\n0.250000 0.625034 0.085468 N\n",
"nsites": 10,
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"Pb",
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"volume": 252.96184746369292,
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"formula_full": "Zn2 Pb4 N4",
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{
"id": "jvasp-106308",
"created_at": "2022-09-04T14:38:17.387281Z",
"updated_at": "2022-09-04T14:38:17.387302Z",
"structure_string": "Tm4 Sn2 Au4\n1.0\n8.210336 -0.000000 -0.000000\n-0.000000 8.210336 0.000000\n-0.000000 0.000000 3.546841\nTm Sn Au\n4 2 4\ndirect\n0.838801 0.338801 0.500000 Tm\n0.161200 0.661200 0.500000 Tm\n0.338801 0.161200 0.500000 Tm\n0.661200 0.838801 0.500000 Tm\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.631251 0.131251 0.000000 Au\n0.368750 0.868750 0.000000 Au\n0.131251 0.368750 0.000000 Au\n0.868750 0.631251 0.000000 Au\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.813966410627444,
"density_atomic": 0.041825045182570436,
"volume": 239.09119419594208,
"volume_molar": 14.398408259244581,
"formula_full": "Tm4 Sn2 Au4",
"formula_reduced": "Tm2SnAu2",
"formula_anonymous": "AB2C2",
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{
"id": "jvasp-118644",
"created_at": "2022-09-04T14:38:26.642255Z",
"updated_at": "2022-09-04T14:38:26.642276Z",
"structure_string": "Na2 Al1 O2\n1.0\n-1.396499 2.481941 4.876723\n1.396499 -2.481941 4.876723\n1.396499 2.481941 -4.876723\nNa Al O\n2 1 2\ndirect\n0.320591 0.820590 0.499999 Na\n0.679408 0.179409 0.499999 Na\n0.000000 0.499999 0.499999 Al\n0.128269 0.128269 -0.000000 O\n0.871730 0.871730 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 2.5778179846667353,
"density_atomic": 0.07395198614334658,
"volume": 67.61143629473496,
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"formula_full": "Na2 Al1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-110073",
"created_at": "2022-09-04T14:38:26.820430Z",
"updated_at": "2022-09-04T14:38:26.820455Z",
"structure_string": "Tb4 Mg2 Si4\n1.0\n7.173953 -0.000000 0.000000\n0.000000 7.173953 0.000000\n-0.000000 -0.000000 4.231718\nTb Mg Si\n4 2 4\ndirect\n0.678817 0.178817 0.500000 Tb\n0.321183 0.821183 0.500000 Tb\n0.178817 0.321183 0.500000 Tb\n0.821183 0.678817 0.500000 Tb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.118322 0.618322 -0.000000 Si\n0.881677 0.381678 -0.000000 Si\n0.618322 0.881677 -0.000000 Si\n0.381678 0.118322 -0.000000 Si\n",
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"formula_full": "Tb4 Mg2 Si4",
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"spacegroup": 127
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{
"id": "jvasp-109647",
"created_at": "2022-09-04T14:38:26.894472Z",
"updated_at": "2022-09-04T14:38:26.894492Z",
"structure_string": "Ce1 Cr2 Si2\n1.0\n3.721397 0.006472 -4.713344\n-0.443531 3.694877 -4.713344\n-0.005732 -0.006472 6.005362\nCe Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750001 0.250000 0.500001 Cr\n0.250001 0.750001 0.500002 Cr\n0.380578 0.380577 0.000001 Si\n0.619423 0.619423 0.000001 Si\n",
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"volume": 82.36489238223683,
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},
{
"id": "jvasp-16722",
"created_at": "2022-09-04T14:38:27.073508Z",
"updated_at": "2022-09-04T14:38:27.073526Z",
"structure_string": "Er1 Cr2 Si2\n1.0\n3.622319 0.000000 -1.246068\n-0.428644 3.596868 -1.246068\n0.035445 0.039920 5.991112\nEr Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.750000 0.500000 Cr\n0.750000 0.250000 0.500000 Cr\n0.614543 0.614543 0.229085 Si\n0.385457 0.385458 0.770914 Si\n",
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"volume": 78.41858763082654,
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"spacegroup": 139
},
{
"id": "jvasp-16254",
"created_at": "2022-09-04T14:38:27.136941Z",
"updated_at": "2022-09-04T14:38:27.136959Z",
"structure_string": "Er2 Al1 Si2\n1.0\n3.777119 0.000000 1.475327\n1.170850 4.775646 2.575138\n0.008658 0.011769 5.550569\nEr Al Si\n2 1 2\ndirect\n0.788292 0.711709 0.711709 Er\n0.211709 0.288292 0.288292 Er\n0.000000 0.000000 0.000000 Al\n0.500000 0.290060 0.709940 Si\n0.500000 0.709941 0.290060 Si\n",
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"spacegroup": 71
},
{
"id": "jvasp-109421",
"created_at": "2022-09-04T14:38:27.161751Z",
"updated_at": "2022-09-04T14:38:27.161782Z",
"structure_string": "Zn2 Cd1 N2\n1.0\n3.454708 0.000008 -0.000600\n-1.727799 2.991994 0.000070\n-0.000218 0.000017 6.098929\nZn Cd N\n2 1 2\ndirect\n0.666671 0.333332 0.148584 Zn\n0.333329 0.666655 0.851417 Zn\n0.000000 -0.000003 0.500000 Cd\n0.666577 0.333300 0.765089 N\n0.333423 0.666680 0.234911 N\n",
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}
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}