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{
"id": "jvasp-54769",
"created_at": "2022-09-04T14:37:02.155278Z",
"updated_at": "2022-09-04T14:37:02.155290Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.693731 -2.933627 -0.000000\n1.693731 2.933627 0.000000\n0.000000 0.000000 4.484293\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.967883 Mg\n0.333333 0.666667 0.021668 H\n0.666667 0.333333 0.423649 H\n0.333333 0.666667 0.800396 O\n0.666667 0.333333 0.205867 O\n",
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{
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"created_at": "2022-09-04T14:36:54.896452Z",
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"structure_string": "Zn4 H8 O8\n1.0\n4.897610 0.000000 0.000000\n0.000000 5.243935 0.000000\n0.000000 0.000000 8.165770\nZn H O\n4 8 8\ndirect\n0.936268 0.152507 0.873135 Zn\n0.563732 0.847493 0.373135 Zn\n0.436268 0.347493 0.126865 Zn\n0.063732 0.652508 0.626865 Zn\n0.195114 0.929796 0.111476 H\n0.304886 0.070205 0.611476 H\n0.804886 0.429796 0.388524 H\n0.695114 0.570205 0.888524 H\n0.134458 0.639382 0.286031 H\n0.865542 0.139381 0.213969 H\n0.634458 0.860620 0.713969 H\n0.365542 0.360619 0.786031 H\n0.305829 0.668772 0.220594 O\n0.867541 0.606293 0.417262 O\n0.632459 0.393708 0.917262 O\n0.367541 0.893709 0.582738 O\n0.132459 0.106292 0.082738 O\n0.805829 0.831229 0.779406 O\n0.694171 0.168772 0.279406 O\n0.194171 0.331228 0.720594 O\n",
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],
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"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 19
},
{
"id": "jvasp-15339",
"created_at": "2022-09-04T14:37:02.242233Z",
"updated_at": "2022-09-04T14:37:02.242251Z",
"structure_string": "Nd1 Co2 Si2\n1.0\n3.715097 0.000000 -1.378552\n-0.511536 3.679712 -1.378552\n0.009656 0.011091 5.721258\nNd Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.749999 0.500000 Co\n0.750001 0.250000 0.500001 Co\n0.633982 0.633981 0.267963 Si\n0.366019 0.366018 0.732038 Si\n",
"nsites": 5,
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"elements": [
"Nd",
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],
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"density": 6.747637328328664,
"density_atomic": 0.0638357730336674,
"volume": 78.32598811583229,
"volume_molar": 9.433802511992583,
"formula_full": "Nd1 Co2 Si2",
"formula_reduced": "Nd(CoSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.9366641,
"spacegroup": 139
},
{
"id": "jvasp-103141",
"created_at": "2022-09-04T14:37:02.204174Z",
"updated_at": "2022-09-04T14:37:02.204200Z",
"structure_string": "Mg2 Pd1 N2\n1.0\n2.963658 0.000162 -0.688126\n-3.123340 2.959191 -0.000000\n0.003340 0.003525 6.738652\nMg Pd N\n2 1 2\ndirect\n0.662010 0.331004 0.162166 Mg\n0.337992 0.668997 0.837833 Mg\n0.000001 0.000001 0.500000 Pd\n0.313585 0.156793 0.813401 N\n0.686416 0.843207 0.186598 N\n",
"nsites": 5,
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"elements": [
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"Pd",
"N"
],
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"density": 5.141600963903343,
"density_atomic": 0.08457951706283295,
"volume": 59.1159677145658,
"volume_molar": 7.120093574814614,
"formula_full": "Mg2 Pd1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-106648",
"created_at": "2022-09-04T14:37:02.085552Z",
"updated_at": "2022-09-04T14:37:02.085572Z",
"structure_string": "Sm4 Mg2 Ni4\n1.0\n7.402045 -0.000000 0.000000\n0.000000 7.402045 0.000000\n-0.000000 -0.000000 3.792368\nSm Mg Ni\n4 2 4\ndirect\n0.673183 0.173182 0.500000 Sm\n0.326818 0.826818 0.500000 Sm\n0.173182 0.326818 0.500000 Sm\n0.826818 0.673183 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.121463 0.621463 -0.000000 Ni\n0.878538 0.378537 -0.000000 Ni\n0.621463 0.878538 -0.000000 Ni\n0.378537 0.121463 -0.000000 Ni\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.071179790860814,
"density_atomic": 0.04812670011802033,
"volume": 207.7848673496658,
"volume_molar": 12.513097189776156,
"formula_full": "Sm4 Mg2 Ni4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-13895",
"created_at": "2022-09-04T14:36:59.415499Z",
"updated_at": "2022-09-04T14:36:59.415523Z",
"structure_string": "Ce2 Sn4 Ir4\n1.0\n4.452264 0.000000 -0.000000\n0.000000 4.452264 0.000000\n-0.000000 0.000000 10.970300\nCe Sn Ir\n2 4 4\ndirect\n0.500000 0.000000 0.753102 Ce\n0.000000 0.500000 0.246898 Ce\n0.500000 0.000000 0.131143 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.868857 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.634923 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.365077 Ir\n",
"nsites": 10,
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],
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"density_atomic": 0.045985369385394256,
"volume": 217.46046913730288,
"volume_molar": 13.095775548804738,
"formula_full": "Ce2 Sn4 Ir4",
"formula_reduced": "Ce(SnIr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 129
},
{
"id": "jvasp-16041",
"created_at": "2022-09-04T14:37:02.089872Z",
"updated_at": "2022-09-04T14:37:02.089901Z",
"structure_string": "Mn2 Zn1 As2\n1.0\n1.943805 -3.366769 -0.000000\n1.943805 3.366769 0.000000\n-0.000000 -0.000000 6.591863\nMn Zn As\n2 1 2\ndirect\n0.666666 0.333332 0.613750 Mn\n0.333332 0.666666 0.386250 Mn\n0.000000 0.000000 0.000000 Zn\n0.333332 0.666666 0.754648 As\n0.666666 0.333332 0.245351 As\n",
"nsites": 5,
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],
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"density": 6.257482941081159,
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"volume": 86.27881726331529,
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"formula_full": "Mn2 Zn1 As2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-58411",
"created_at": "2022-09-04T14:37:02.068358Z",
"updated_at": "2022-09-04T14:37:02.068388Z",
"structure_string": "Rb4 Co2 Se4\n1.0\n5.882893 -0.000000 -2.477461\n-1.286548 6.301213 -3.054993\n0.038026 0.015937 8.313681\nRb Co Se\n4 2 4\ndirect\n0.646201 0.813860 0.292404 Rb\n0.353799 0.186140 0.707596 Rb\n0.853798 0.521456 0.707596 Rb\n0.146202 0.478544 0.292404 Rb\n0.750000 0.000000 -0.000000 Co\n0.250000 0.000000 -0.000000 Co\n0.598703 0.277061 0.197406 Se\n0.901297 0.079655 0.802595 Se\n0.098703 0.920345 0.197406 Se\n0.401297 0.722939 0.802595 Se\n",
"nsites": 10,
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"elements": [
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"density": 4.166353397064059,
"density_atomic": 0.03235055646939803,
"volume": 309.113693591623,
"volume_molar": 18.61526173652264,
"formula_full": "Rb4 Co2 Se4",
"formula_reduced": "Rb2CoSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7384755266666666,
"spacegroup": 72
},
{
"id": "jvasp-106653",
"created_at": "2022-09-04T14:36:59.535116Z",
"updated_at": "2022-09-04T14:36:59.535143Z",
"structure_string": "Nd2 Ga1 Co2\n1.0\n4.767814 -0.015626 -2.799913\n-0.876326 3.703068 -4.011377\n0.009179 0.015626 5.529148\nNd Ga Co\n2 1 2\ndirect\n0.294209 0.794210 0.500000 Nd\n0.705790 0.205791 0.500000 Nd\n0.000000 0.000000 0.000000 Ga\n0.713124 0.500000 0.213124 Co\n0.286875 0.500001 0.786876 Co\n",
"nsites": 5,
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"formula_full": "Nd2 Ga1 Co2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-15760",
"created_at": "2022-09-04T14:37:04.176925Z",
"updated_at": "2022-09-04T14:37:04.176949Z",
"structure_string": "Lu1 Al2 Ge2\n1.0\n2.135577 -3.698927 0.000000\n2.135577 3.698927 -0.000000\n0.000000 0.000000 6.455054\nLu Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666668 0.333334 0.649712 Al\n0.333334 0.666668 0.350287 Al\n0.666668 0.333334 0.250407 Ge\n0.333334 0.666668 0.749592 Ge\n",
"nsites": 5,
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"Al",
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],
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"density": 6.093175754878255,
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"volume": 101.98137675718787,
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"formula_full": "Lu1 Al2 Ge2",
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"spacegroup": 164
},
{
"id": "jvasp-18532",
"created_at": "2022-09-04T14:36:59.423549Z",
"updated_at": "2022-09-04T14:36:59.423577Z",
"structure_string": "Ca1 Mn2 Bi2\n1.0\n2.276635 -3.943248 0.000000\n2.276635 3.943248 -0.000000\n0.000000 0.000000 7.750326\nCa Mn Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.385428 Mn\n0.333334 0.666668 0.614573 Mn\n0.666668 0.333334 0.751436 Bi\n0.333334 0.666668 0.248565 Bi\n",
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"density": 6.776959446678,
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"volume": 139.15456758577966,
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"formula_full": "Ca1 Mn2 Bi2",
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"spacegroup": 164
},
{
"id": "jvasp-15527",
"created_at": "2022-09-04T14:36:59.561054Z",
"updated_at": "2022-09-04T14:36:59.561062Z",
"structure_string": "Ca1 P2 Ru2\n1.0\n3.810108 -0.000000 -1.458031\n-0.557952 3.769033 -1.458031\n0.001483 0.001719 5.711151\nCa P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.632685 0.632684 0.265371 P\n0.367315 0.367315 0.734629 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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}
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}