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{
"id": "jvasp-81744",
"created_at": "2022-09-04T14:37:15.064700Z",
"updated_at": "2022-09-04T14:37:15.064719Z",
"structure_string": "Ca2 Mg1 Ga1\n1.0\n-12.390894 3.917046 -0.757378\n-8.869636 1.196784 2.151097\n-7.334564 5.538622 -0.507725\nCa Mg Ga\n2 1 1\ndirect\n0.749902 0.000039 0.000041 Ca\n0.250098 -0.000040 -0.000039 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000001 Ga\n",
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"elements": [
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],
"chemical_system": "Ca-Ga-Mg",
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"density_atomic": 0.03763866078264246,
"volume": 106.27370679045653,
"volume_molar": 15.999880534477425,
"formula_full": "Ca2 Mg1 Ga1",
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{
"id": "jvasp-81237",
"created_at": "2022-09-04T14:37:11.229962Z",
"updated_at": "2022-09-04T14:37:11.229991Z",
"structure_string": "Ca2 Mg1 Hg1\n1.0\n-16.451969 -3.051958 -7.006635\n-9.980688 -1.808939 -1.302607\n-8.193374 1.192390 -2.721275\nCa Mg Hg\n2 1 1\ndirect\n0.664936 0.170446 0.829553 Ca\n0.335065 0.829553 0.170446 Ca\n0.000000 0.000000 0.000000 Mg\n0.500001 -0.000001 -0.000000 Hg\n",
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],
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"density_atomic": 0.030531703863504463,
"volume": 131.0113584843632,
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"formula_full": "Ca2 Mg1 Hg1",
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"spacegroup": 71
},
{
"id": "jvasp-40442",
"created_at": "2022-09-04T14:38:03.243755Z",
"updated_at": "2022-09-04T14:38:03.243787Z",
"structure_string": "Ca2 Mg1 In1\n1.0\n-0.000000 3.850792 3.850792\n3.850792 -0.000000 3.850792\n3.850792 3.850792 0.000000\nCa Mg In\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"In"
],
"chemical_system": "Ca-In-Mg",
"density": 3.1883497886865566,
"density_atomic": 0.03502513460244173,
"volume": 114.203701010792,
"volume_molar": 17.19376906999859,
"formula_full": "Ca2 Mg1 In1",
"formula_reduced": "Ca2MgIn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-108955",
"created_at": "2022-09-04T14:38:20.488740Z",
"updated_at": "2022-09-04T14:38:20.488751Z",
"structure_string": "Ca2 Mg1 N2\n1.0\n3.564683 0.005395 0.001485\n-1.786247 3.083967 0.000000\n-0.006814 -0.003947 8.093573\nCa Mg N\n2 1 2\ndirect\n0.666867 0.333434 0.279257 Ca\n0.333133 0.666567 0.720743 Ca\n0.000000 0.000000 0.000000 Mg\n0.666707 0.333354 0.841590 N\n0.333294 0.666648 0.158410 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"N"
],
"chemical_system": "Ca-Mg-N",
"density": 2.4701845069212416,
"density_atomic": 0.05614593766415122,
"volume": 89.0536378590479,
"volume_molar": 10.72587084754503,
"formula_full": "Ca2 Mg1 N2",
"formula_reduced": "Ca2MgN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6809832780000002,
"spacegroup": 164
},
{
"id": "jvasp-87944",
"created_at": "2022-09-04T14:36:20.018611Z",
"updated_at": "2022-09-04T14:36:20.018629Z",
"structure_string": "Ca2 Mg1 P2 H4 O10\n1.0\n5.415653 -0.008383 -0.693504\n-2.072962 5.079739 -1.721537\n0.003400 -0.017527 6.812464\nCa Mg P H O\n2 1 2 4 10\ndirect\n0.652189 0.299831 0.761797 Ca\n0.347810 0.700169 0.238202 Ca\n0.000000 0.000000 0.000000 Mg\n0.666204 0.335005 0.245041 P\n0.333796 0.664995 0.754958 P\n0.851128 0.872478 0.601118 H\n0.919151 0.830267 0.316583 H\n0.080849 0.169734 0.683416 H\n0.148872 0.127522 0.398881 H\n0.594045 0.746828 0.930092 O\n0.897593 0.336032 0.130300 O\n0.102407 0.663968 0.869700 O\n0.930311 0.048546 0.722173 O\n0.363317 0.840333 0.622254 O\n0.720302 0.624895 0.385743 O\n0.279698 0.375105 0.614256 O\n0.069689 0.951454 0.277826 O\n0.405955 0.253173 0.069908 O\n0.636683 0.159667 0.377746 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mg-O-P",
"density": 2.932390580041569,
"density_atomic": 0.10154094906381136,
"volume": 187.11662807149688,
"volume_molar": 5.93075090938485,
"formula_full": "Ca2 Mg1 P2 H4 O10",
"formula_reduced": "Ca2MgP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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"spacegroup": 2
},
{
"id": "jvasp-81100",
"created_at": "2022-09-04T14:37:17.678979Z",
"updated_at": "2022-09-04T14:37:17.679005Z",
"structure_string": "Ca2 Mg1 Pb1\n1.0\n-11.407166 -0.000000 -6.585931\n-7.296248 -1.367570 -0.534389\n-5.589793 3.459014 -3.490056\nCa Mg Pb\n2 1 1\ndirect\n0.739009 0.000001 0.000000 Ca\n0.260991 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Mg",
"Pb"
],
"chemical_system": "Ca-Mg-Pb",
"density": 3.669627261562735,
"density_atomic": 0.028362883920029874,
"volume": 141.0293823180371,
"volume_molar": 21.23246979037686,
"formula_full": "Ca2 Mg1 Pb1",
"formula_reduced": "Ca2MgPb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.035467605,
"spacegroup": 71
},
{
"id": "jvasp-92523",
"created_at": "2022-09-04T14:36:08.231803Z",
"updated_at": "2022-09-04T14:36:08.231834Z",
"structure_string": "Ca2 Mg1 Pd2\n1.0\n-4.319684 -0.000000 0.000000\n-2.159842 -2.968798 4.412140\n-2.159842 2.968798 4.412140\nCa Mg Pd\n2 1 2\ndirect\n0.800406 0.699593 0.699593 Ca\n0.199593 0.300407 0.300407 Ca\n0.000000 0.000000 0.000000 Mg\n0.499999 0.265214 0.734786 Pd\n0.499999 0.734786 0.265214 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Pd"
],
"chemical_system": "Ca-Mg-Pd",
"density": 4.655953471437602,
"density_atomic": 0.04418329470549649,
"volume": 113.16494239117912,
"volume_molar": 13.629904243539434,
"formula_full": "Ca2 Mg1 Pd2",
"formula_reduced": "Ca2MgPd2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.1945322580000001,
"spacegroup": 71
},
{
"id": "jvasp-92518",
"created_at": "2022-09-04T14:35:50.101300Z",
"updated_at": "2022-09-04T14:35:50.101330Z",
"structure_string": "Ca2 Mg1 Pt2\n1.0\n-4.304620 -0.000000 0.000000\n-2.152309 -2.942742 4.357622\n-2.152309 2.942742 4.357622\nCa Mg Pt\n2 1 2\ndirect\n0.799867 0.700133 0.700133 Ca\n0.200134 0.299867 0.299867 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.267816 0.732184 Pt\n0.500000 0.732184 0.267816 Pt\n",
"nsites": 5,
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"elements": [
"Ca",
"Mg",
"Pt"
],
"chemical_system": "Ca-Mg-Pt",
"density": 7.439814640321387,
"density_atomic": 0.04529011744944932,
"volume": 110.39936042516919,
"volume_molar": 13.296809765886847,
"formula_full": "Ca2 Mg1 Pt2",
"formula_reduced": "Ca2MgPt2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-41700",
"created_at": "2022-09-04T14:37:41.510441Z",
"updated_at": "2022-09-04T14:37:41.510463Z",
"structure_string": "Ca2 Mg1 Tl1\n1.0\n-0.000000 3.859515 3.859515\n3.859515 -0.000000 3.859515\n3.859515 3.859515 0.000000\nCa Mg Tl\n2 1 1\ndirect\n0.499999 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Mg\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Ca-Mg-Tl",
"density": 4.460263257683867,
"density_atomic": 0.03478818702331338,
"volume": 114.98155961158284,
"volume_molar": 17.310878419632072,
"formula_full": "Ca2 Mg1 Tl1",
"formula_reduced": "Ca2MgTl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-78805",
"created_at": "2022-09-04T14:37:09.944758Z",
"updated_at": "2022-09-04T14:37:09.944776Z",
"structure_string": "Ca2 Mg2\n1.0\n3.673786 0.000000 -0.000000\n-1.836893 3.181592 0.000000\n0.000000 0.000000 11.050203\nCa Mg\n2 2\ndirect\n0.666668 0.333333 0.645100 Ca\n0.333334 0.666667 0.354900 Ca\n0.333334 0.666667 0.891255 Mg\n0.666668 0.333333 0.108745 Mg\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.655471487552263,
"density_atomic": 0.03096930036081436,
"volume": 129.16016679089154,
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"formula_full": "Ca2 Mg2",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
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"spacegroup": 164
},
{
"id": "jvasp-100152",
"created_at": "2022-09-04T14:36:36.815123Z",
"updated_at": "2022-09-04T14:36:36.815144Z",
"structure_string": "Ca2 Mg2\n1.0\n3.929097 0.000000 0.000000\n0.000000 5.573696 0.000000\n0.000000 -0.000000 5.574151\nCa Mg\n2 2\ndirect\n0.500000 0.750001 0.250125 Ca\n0.500000 0.250000 0.749875 Ca\n0.000000 0.750001 0.750195 Mg\n0.000000 0.250000 0.249805 Mg\n",
"nsites": 4,
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"elements": [
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],
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},
{
"id": "jvasp-78807",
"created_at": "2022-09-04T14:37:10.037159Z",
"updated_at": "2022-09-04T14:37:10.037180Z",
"structure_string": "Ca2 Mg2\n1.0\n5.545866 0.000000 0.000000\n0.000000 5.558475 0.000000\n0.000000 0.000000 3.964534\nCa Mg\n2 2\ndirect\n0.000000 0.000000 -0.000032 Ca\n0.500000 0.500000 0.000032 Ca\n0.500000 0.000000 0.500001 Mg\n0.000000 0.500000 0.499998 Mg\n",
"nsites": 4,
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],
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"density": 1.7495772669638308,
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"volume": 122.21293536859606,
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"formula_full": "Ca2 Mg2",
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}
]
}