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{
"id": "jvasp-93209",
"created_at": "2022-09-04T14:35:42.005075Z",
"updated_at": "2022-09-04T14:35:42.005102Z",
"structure_string": "K1 Na1 Mg6\n1.0\n7.386756 0.536134 0.000000\n-3.229073 5.592917 0.000000\n0.000000 0.000000 5.276143\nK Na Mg\n1 1 6\ndirect\n0.128688 0.314343 0.250000 K\n0.165836 0.832917 0.250000 Na\n0.649509 0.329561 0.250000 Mg\n0.649509 0.819946 0.250000 Mg\n0.389335 0.194703 0.750000 Mg\n0.389336 0.694633 0.750000 Mg\n0.787731 0.143866 0.750000 Mg\n0.840058 0.670029 0.750000 Mg\n",
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{
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"created_at": "2022-09-04T14:35:46.906772Z",
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"structure_string": "Li1 Au1 F6\n1.0\n-2.476358 -4.289177 0.000000\n2.476358 -4.289177 0.000000\n0.000000 -2.859451 4.581944\nLi Au F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Au\n0.909006 0.604244 0.245965 F\n0.604244 0.240787 0.245965 F\n0.240787 0.909006 0.245965 F\n0.090995 0.395757 0.754034 F\n0.395757 0.759214 0.754034 F\n0.759214 0.090995 0.754034 F\n",
"nsites": 8,
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],
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{
"id": "jvasp-92936",
"created_at": "2022-09-04T14:35:45.323234Z",
"updated_at": "2022-09-04T14:35:45.323252Z",
"structure_string": "Rb1 Mg6 Ga1\n1.0\n6.814391 0.739512 0.000000\n-2.766759 6.271191 0.000000\n0.000000 0.000000 4.880536\nRb Mg Ga\n1 6 1\ndirect\n0.122234 0.377766 0.250000 Rb\n0.200379 0.903740 0.250000 Mg\n0.596259 0.299621 0.250000 Mg\n0.691262 0.808737 0.250000 Mg\n0.399978 0.724853 0.750001 Mg\n0.775147 0.100021 0.750001 Mg\n0.861905 0.638095 0.750001 Mg\n0.352833 0.147166 0.750001 Ga\n",
"nsites": 8,
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"elements": [
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"Mg",
"Ga"
],
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"density": 2.287126172274002,
"density_atomic": 0.03660450241331852,
"volume": 218.5523493713496,
"volume_molar": 16.45191264178706,
"formula_full": "Rb1 Mg6 Ga1",
"formula_reduced": "RbMg6Ga",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-85447",
"created_at": "2022-09-04T14:35:45.281690Z",
"updated_at": "2022-09-04T14:35:45.281723Z",
"structure_string": "Ba1 Ni1 F6\n1.0\n4.805402 -0.031670 -0.704612\n-0.810914 4.736593 -0.704612\n-0.026888 -0.031670 4.856712\nBa Ni F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ni\n0.733048 0.733047 0.073681 F\n0.733047 0.073681 0.733048 F\n0.266952 0.926319 0.266952 F\n0.266952 0.266952 0.926319 F\n0.926319 0.266952 0.266952 F\n0.073681 0.733047 0.733048 F\n",
"nsites": 8,
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"elements": [
"Ba",
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"F"
],
"chemical_system": "Ba-F-Ni",
"density": 4.671186060199112,
"density_atomic": 0.07259240836299223,
"volume": 110.20436131553416,
"volume_molar": 8.295827202600568,
"formula_full": "Ba1 Ni1 F6",
"formula_reduced": "BaNiF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 166
},
{
"id": "jvasp-93135",
"created_at": "2022-09-04T14:35:41.928571Z",
"updated_at": "2022-09-04T14:35:41.928606Z",
"structure_string": "La1 Mg6 Sb1\n1.0\n7.151213 -0.357274 0.000000\n-3.885015 6.014495 0.000000\n0.000000 0.000000 4.950679\nLa Mg Sb\n1 6 1\ndirect\n0.193303 0.306697 0.250000 La\n0.156988 0.794117 0.250000 Mg\n0.705882 0.343012 0.250000 Mg\n0.647366 0.852634 0.250000 Mg\n0.313714 0.678248 0.750000 Mg\n0.821751 0.186287 0.750000 Mg\n0.792915 0.707085 0.750000 Mg\n0.368083 0.131917 0.750000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Sb"
],
"chemical_system": "La-Mg-Sb",
"density": 3.275725456559809,
"density_atomic": 0.03882332031367656,
"volume": 206.06171588012745,
"volume_molar": 15.511658228465684,
"formula_full": "La1 Mg6 Sb1",
"formula_reduced": "LaMg6Sb",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-94133",
"created_at": "2022-09-04T14:35:45.469848Z",
"updated_at": "2022-09-04T14:35:45.469869Z",
"structure_string": "Mg6 Cr1 Co1\n1.0\n6.041803 0.013875 0.000000\n-3.008886 5.211543 0.000000\n0.000000 0.000000 4.780605\nMg Cr Co\n6 1 1\ndirect\n0.662718 0.331999 0.250000 Mg\n0.662717 0.830717 0.250000 Mg\n0.323006 0.167944 0.749999 Mg\n0.323006 0.655064 0.749999 Mg\n0.856833 0.178417 0.749999 Mg\n0.847308 0.673655 0.749999 Mg\n0.164332 0.832166 0.250000 Cr\n0.160077 0.330038 0.250000 Co\n",
"nsites": 8,
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"elements": [
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"Cr",
"Co"
],
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"density": 2.8286817050049295,
"density_atomic": 0.0530760746906189,
"volume": 150.72704691581092,
"volume_molar": 11.346243660826715,
"formula_full": "Mg6 Cr1 Co1",
"formula_reduced": "Mg6CrCo",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94182",
"created_at": "2022-09-04T14:35:45.487063Z",
"updated_at": "2022-09-04T14:35:45.487093Z",
"structure_string": "Mg6 Si1 Ni1\n1.0\n6.135792 0.030955 0.000000\n-3.041088 5.329228 0.000000\n0.000000 0.000000 4.624007\nMg Si Ni\n6 1 1\ndirect\n0.166099 0.852182 0.250000 Mg\n0.647818 0.333901 0.250000 Mg\n0.662679 0.837322 0.250000 Mg\n0.324766 0.642042 0.750001 Mg\n0.857958 0.175235 0.750001 Mg\n0.832268 0.667733 0.750001 Mg\n0.317441 0.182559 0.750001 Si\n0.190970 0.309030 0.250000 Ni\n",
"nsites": 8,
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"elements": [
"Mg",
"Si",
"Ni"
],
"chemical_system": "Mg-Ni-Si",
"density": 2.547261449984299,
"density_atomic": 0.05275797103078451,
"volume": 151.63585414101624,
"volume_molar": 11.414655723750359,
"formula_full": "Mg6 Si1 Ni1",
"formula_reduced": "Mg6SiNi",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-107736",
"created_at": "2022-09-04T14:35:45.393184Z",
"updated_at": "2022-09-04T14:35:45.393217Z",
"structure_string": "Ti1 Al1 Ni6\n1.0\n3.583655 0.000000 0.000000\n0.000000 3.583655 0.000000\n0.000000 -0.000000 7.086399\nTi Al Ni\n1 1 6\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.499999 0.499999 -0.000000 Ni\n0.499999 0.499999 0.500000 Ni\n0.499999 0.000000 0.247587 Ni\n0.499999 0.000000 0.752413 Ni\n-0.000000 0.499999 0.247587 Ni\n-0.000000 0.499999 0.752413 Ni\n",
"nsites": 8,
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"elements": [
"Ti",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Ti",
"density": 7.7912667840640895,
"density_atomic": 0.08790468029525425,
"volume": 91.0076684555316,
"volume_molar": 6.85076237098279,
"formula_full": "Ti1 Al1 Ni6",
"formula_reduced": "TiAlNi6",
"formula_anonymous": "ABC6",
"energy_above_hull": 1.6456769416666668,
"spacegroup": 123
},
{
"id": "jvasp-90459",
"created_at": "2022-09-04T14:35:45.187298Z",
"updated_at": "2022-09-04T14:35:45.187323Z",
"structure_string": "Rb1 Mg6 C1\n1.0\n11.167767 3.100194 0.000000\n-2.899038 5.021280 0.000000\n0.000000 0.000000 3.474014\nRb Mg C\n1 6 1\ndirect\n0.079747 0.289873 0.250000 Rb\n0.584598 0.287129 0.250000 Mg\n0.584598 0.797468 0.250000 Mg\n0.372005 0.167355 0.749999 Mg\n0.372005 0.704650 0.749999 Mg\n0.780974 0.140487 0.749999 Mg\n0.801203 0.650602 0.749999 Mg\n0.424869 0.962434 0.250000 C\n",
"nsites": 8,
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"elements": [
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"Mg",
"C"
],
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"density": 1.7874488358503926,
"density_atomic": 0.03539298789646594,
"volume": 226.03347373220268,
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"formula_full": "Rb1 Mg6 C1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-93190",
"created_at": "2022-09-04T14:35:41.879867Z",
"updated_at": "2022-09-04T14:35:41.879884Z",
"structure_string": "K1 Mg6 Cr1\n1.0\n7.623576 -2.042595 0.000000\n-5.580727 9.666102 0.000000\n0.000000 0.000000 3.121073\nK Mg Cr\n1 6 1\ndirect\n0.249971 0.374985 0.250000 K\n0.750085 0.375062 0.250000 Mg\n0.750085 0.875021 0.250000 Mg\n0.250070 0.074857 0.749999 Mg\n0.250069 0.675212 0.749999 Mg\n0.649567 0.074784 0.749999 Mg\n0.850270 0.675136 0.749999 Mg\n0.249882 0.874941 0.250000 Cr\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.023620046428491,
"density_atomic": 0.04114907461979099,
"volume": 194.41506458938287,
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"formula_full": "K1 Mg6 Cr1",
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},
{
"id": "jvasp-92934",
"created_at": "2022-09-04T14:35:41.878199Z",
"updated_at": "2022-09-04T14:35:41.878225Z",
"structure_string": "Rb1 Mg6 Cd1\n1.0\n8.921472 1.561687 0.000000\n-3.108274 5.383687 0.000000\n0.000000 0.000000 4.973431\nRb Mg Cd\n1 6 1\ndirect\n0.080827 0.290414 0.250000 Rb\n0.639756 0.327000 0.250000 Mg\n0.639756 0.812757 0.250000 Mg\n0.399919 0.204174 0.750000 Mg\n0.399919 0.695747 0.750000 Mg\n0.731182 0.115592 0.750000 Mg\n0.763240 0.631621 0.750000 Mg\n0.345404 0.922702 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.169974969736044,
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"volume": 263.0177296485733,
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"formula_full": "Rb1 Mg6 Cd1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-92187",
"created_at": "2022-09-04T14:35:44.914189Z",
"updated_at": "2022-09-04T14:35:44.914225Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n6.808832 -0.001815 0.000000\n-3.405988 5.895715 0.000000\n0.000000 0.000000 5.236010\nCa Ce Mg\n1 1 6\ndirect\n0.083123 0.416876 0.250000 Ca\n0.416859 0.083142 0.750000 Ce\n0.078951 0.914738 0.250000 Mg\n0.585261 0.421048 0.250000 Mg\n0.585674 0.914326 0.250000 Mg\n0.432685 0.591087 0.750000 Mg\n0.908912 0.067315 0.750000 Mg\n0.908530 0.591469 0.750000 Mg\n",
"nsites": 8,
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],
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"formula_full": "Ca1 Ce1 Mg6",
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]
}