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{
"id": "jvasp-16327",
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"updated_at": "2022-09-04T14:37:59.564711Z",
"structure_string": "Ba6 N2\n1.0\n3.800257 -6.582238 0.000000\n3.800257 6.582238 0.000000\n-0.000000 -0.000000 7.047093\nBa N\n6 2\ndirect\n0.000000 0.723818 0.750000 Ba\n0.000000 0.276182 0.250000 Ba\n0.723819 0.723819 0.250000 Ba\n0.723818 0.000000 0.750000 Ba\n0.276182 0.276182 0.750000 Ba\n0.276182 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Ba2 N4\n1.0\n4.130800 -0.009802 0.928765\n1.753151 3.740330 0.928765\n0.000651 0.000412 7.297545\nBa N\n2 4\ndirect\n0.796509 0.203491 0.249999 Ba\n0.203491 0.796509 0.749999 Ba\n0.150445 0.442792 0.454644 N\n0.557208 0.849556 0.045355 N\n0.442791 0.150445 0.954644 N\n0.849555 0.557209 0.545354 N\n",
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{
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"structure_string": "Ba3 N2\n1.0\n5.316211 0.000000 0.000000\n-0.000000 5.316211 0.000000\n-0.000000 -0.000000 5.316211\nBa N\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
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"volume": 150.24728369487832,
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"formula_full": "Ba3 N2",
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{
"id": "jvasp-9100",
"created_at": "2022-09-04T14:37:28.166065Z",
"updated_at": "2022-09-04T14:37:28.166089Z",
"structure_string": "Ba2 N12\n1.0\n0.000000 5.490626 0.020113\n4.361468 0.000000 0.000000\n0.000000 -1.569629 -9.562635\nBa N\n2 12\ndirect\n0.169981 0.750000 0.216921 Ba\n0.830020 0.250000 0.783079 Ba\n0.707046 0.750000 0.332497 N\n0.292954 0.250000 0.667503 N\n0.859590 0.250000 0.095642 N\n0.140411 0.750000 0.904358 N\n0.647275 0.250000 0.106796 N\n0.352726 0.750000 0.893204 N\n0.436276 0.250000 0.115413 N\n0.563724 0.750000 0.884586 N\n0.224629 0.250000 0.419454 N\n0.775371 0.750000 0.580545 N\n0.258606 0.250000 0.543591 N\n0.741394 0.750000 0.456408 N\n",
"nsites": 14,
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"density": 3.212339534836902,
"density_atomic": 0.061172624481270095,
"volume": 228.8605420924279,
"volume_molar": 9.844502849217896,
"formula_full": "Ba2 N12",
"formula_reduced": "BaN6",
"formula_anonymous": "AB6",
"energy_above_hull": 4.967686495714285,
"spacegroup": 11
},
{
"id": "jvasp-20248",
"created_at": "2022-09-04T14:37:44.784550Z",
"updated_at": "2022-09-04T14:37:44.784580Z",
"structure_string": "Ba4 Mg8\n1.0\n3.321968 -5.753818 0.000000\n3.321968 5.753818 0.000000\n-0.000000 -0.000000 10.508507\nBa Mg\n4 8\ndirect\n0.333333 0.666667 0.556619 Ba\n0.666667 0.333333 0.056619 Ba\n0.666667 0.333333 0.443381 Ba\n0.333333 0.666667 0.943381 Ba\n0.161847 0.838153 0.250000 Mg\n0.838154 0.676307 0.750000 Mg\n0.323694 0.161847 0.750000 Mg\n0.676307 0.838154 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.838153 0.161847 0.750000 Mg\n0.161847 0.323694 0.250000 Mg\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ba-Mg",
"density": 3.0743430720323404,
"density_atomic": 0.029871612531192276,
"volume": 401.7191903339488,
"volume_molar": 20.160079251535592,
"formula_full": "Ba4 Mg8",
"formula_reduced": "BaMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1267944629411764,
"spacegroup": 194
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{
"id": "jvasp-20201",
"created_at": "2022-09-04T14:38:31.446722Z",
"updated_at": "2022-09-04T14:38:31.446749Z",
"structure_string": "Ba2 Mg17\n1.0\n7.961504 0.003341 1.000153\n0.882785 7.912411 1.000153\n0.003733 0.003341 8.024079\nBa Mg\n2 17\ndirect\n0.337464 0.337464 0.337464 Ba\n0.662536 0.662535 0.662535 Ba\n0.845661 0.346995 0.346994 Mg\n0.154339 0.653005 0.653005 Mg\n0.653005 0.653005 0.154338 Mg\n0.653005 0.154339 0.653005 Mg\n0.292829 -0.000000 0.707170 Mg\n0.000000 0.707170 0.292829 Mg\n0.707170 0.292830 -0.000000 Mg\n0.346995 0.346995 0.845661 Mg\n0.292830 0.707170 -0.000000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.901917 0.901917 0.901916 Mg\n0.098083 0.098083 0.098083 Mg\n0.346995 0.845661 0.346994 Mg\n-0.000000 0.292830 0.707170 Mg\n0.707170 -0.000000 0.292830 Mg\n",
"nsites": 19,
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"elements": [
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"density": 2.259970522061732,
"density_atomic": 0.03759416832110197,
"volume": 505.39753500372336,
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"formula_full": "Ba2 Mg17",
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"spacegroup": 166
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{
"id": "jvasp-91900",
"created_at": "2022-09-04T14:35:50.304215Z",
"updated_at": "2022-09-04T14:35:50.304229Z",
"structure_string": "Ba1 Mg7\n1.0\n7.017651 -0.000000 -0.000000\n-3.508825 6.077463 -0.000000\n-0.000000 0.000000 5.252769\nBa Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ba\n0.181680 0.840840 0.250000 Mg\n0.659160 0.318319 0.250000 Mg\n0.659159 0.840840 0.250000 Mg\n0.349816 0.150184 0.750000 Mg\n0.349816 0.699633 0.750000 Mg\n0.800366 0.150184 0.750000 Mg\n0.833332 0.666667 0.750000 Mg\n",
"nsites": 8,
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"density_atomic": 0.03570981456221317,
"volume": 224.0280465770133,
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"formula_full": "Ba1 Mg7",
"formula_reduced": "BaMg7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.0812471169852941,
"spacegroup": 187
},
{
"id": "jvasp-79161",
"created_at": "2022-09-04T14:37:51.025384Z",
"updated_at": "2022-09-04T14:37:51.025409Z",
"structure_string": "Ba1 Mg3\n1.0\n7.792357 0.380249 0.000000\n-1.783436 3.089003 0.000000\n0.000000 0.000000 5.221300\nBa Mg\n1 3\ndirect\n0.153760 0.653760 0.250000 Ba\n0.655809 0.655808 0.250000 Mg\n0.409839 0.409839 0.750000 Mg\n0.780591 0.280591 0.750000 Mg\n",
"nsites": 4,
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"formula_full": "Ba1 Mg3",
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"spacegroup": 25
},
{
"id": "jvasp-99532",
"created_at": "2022-09-04T14:36:20.740184Z",
"updated_at": "2022-09-04T14:36:20.740210Z",
"structure_string": "Ba2 Mg2\n1.0\n4.338888 -0.000000 0.000000\n0.000000 6.131779 0.000000\n-0.000000 0.000000 6.131556\nBa Mg\n2 2\ndirect\n-0.000000 0.249941 0.250000 Ba\n-0.000000 0.750059 0.750001 Ba\n0.500000 0.250112 0.750001 Mg\n0.500000 0.749888 0.250000 Mg\n",
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},
{
"id": "jvasp-99751",
"created_at": "2022-09-04T14:36:08.513428Z",
"updated_at": "2022-09-04T14:36:08.513455Z",
"structure_string": "Ba3 Li1\n1.0\n5.259262 0.022620 -5.390570\n-0.855278 5.189302 -5.390570\n-0.019113 -0.022620 7.531116\nBa Li\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.000000 Li\n",
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"formula_full": "Ba3 Li1",
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"spacegroup": 139
},
{
"id": "jvasp-115187",
"created_at": "2022-09-04T14:38:45.171922Z",
"updated_at": "2022-09-04T14:38:45.171949Z",
"structure_string": "Ba1 Li1\n1.0\n3.612511 0.000000 -0.000000\n0.000000 3.612511 0.000000\n-0.000000 0.000000 7.091582\nBa Li\n1 1\ndirect\n0.000000 0.000000 0.249961 Ba\n0.000000 0.000000 0.750038 Li\n",
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"volume": 92.54681676402504,
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},
{
"id": "jvasp-98010",
"created_at": "2022-09-04T14:36:10.325165Z",
"updated_at": "2022-09-04T14:36:10.325183Z",
"structure_string": "Ba6 Li24\n1.0\n10.708719 0.000000 0.000000\n-5.354360 9.274023 0.000000\n0.000000 0.000000 8.756359\nBa Li\n6 24\ndirect\n0.471431 0.942863 0.250000 Ba\n0.942863 0.471431 0.750000 Ba\n0.057137 0.528568 0.250000 Ba\n0.471431 0.528568 0.250000 Ba\n0.528568 0.057137 0.750000 Ba\n0.528568 0.471431 0.750000 Ba\n0.836226 0.672451 0.433081 Li\n0.163774 0.836226 0.566919 Li\n0.672451 0.836226 0.566919 Li\n0.327548 0.163774 0.066919 Li\n0.836226 0.163774 0.066919 Li\n0.163774 0.327548 0.566919 Li\n0.900239 0.800477 0.750000 Li\n0.099761 0.900238 0.250000 Li\n0.800477 0.900238 0.250000 Li\n0.163774 0.836226 0.933081 Li\n0.099761 0.199523 0.250000 Li\n0.333333 0.666666 0.914635 Li\n0.666667 0.333333 0.414635 Li\n0.666667 0.333333 0.085365 Li\n0.333333 0.666666 0.585365 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.836226 0.163774 0.433081 Li\n0.836226 0.672451 0.066919 Li\n0.327548 0.163774 0.433081 Li\n0.672451 0.836226 0.933081 Li\n0.163774 0.327548 0.933081 Li\n0.900239 0.099761 0.750000 Li\n0.199523 0.099761 0.750000 Li\n",
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}