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{
"id": "jvasp-91866",
"created_at": "2022-09-04T14:35:46.169419Z",
"updated_at": "2022-09-04T14:35:46.169451Z",
"structure_string": "Mg7 Cd1\n1.0\n6.332018 0.000000 0.000000\n-3.166009 5.483688 0.000000\n0.000000 -0.000000 5.136831\nMg Cd\n7 1\ndirect\n0.164965 0.832482 0.250000 Mg\n0.667518 0.335036 0.250000 Mg\n0.667518 0.832482 0.250000 Mg\n0.333143 0.166858 0.750000 Mg\n0.333143 0.666287 0.750000 Mg\n0.833713 0.166858 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Cd\n",
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{
"id": "jvasp-93324",
"created_at": "2022-09-04T14:35:42.275315Z",
"updated_at": "2022-09-04T14:35:42.275339Z",
"structure_string": "Mg4 Cd2\n1.0\n3.250074 0.000000 -0.000000\n-1.625037 2.814647 -0.000000\n-0.000000 -0.000000 14.606751\nMg Cd\n4 2\ndirect\n0.333332 0.666668 0.913650 Mg\n0.333332 0.666668 0.586350 Mg\n0.666666 0.333333 0.413650 Mg\n0.666666 0.333333 0.086350 Mg\n0.666666 0.333333 0.750000 Cd\n0.333332 0.666668 0.250000 Cd\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-118680",
"created_at": "2022-09-04T14:38:46.295405Z",
"updated_at": "2022-09-04T14:38:46.295420Z",
"structure_string": "Mg2 Cd1\n1.0\n5.081907 0.000000 1.347486\n0.000000 3.210023 0.000000\n1.542786 0.000000 4.997398\nMg Cd\n2 1\ndirect\n0.133063 0.000000 -0.201190 Mg\n-0.199706 0.000000 0.467859 Mg\n0.466643 0.000000 0.133331 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
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"chemical_system": "Cd-Mg",
"density": 3.572257883532895,
"density_atomic": 0.04008043636498795,
"volume": 74.84948448866275,
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"formula_full": "Mg2 Cd1",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
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"spacegroup": 65
},
{
"id": "jvasp-118686",
"created_at": "2022-09-04T14:38:53.435980Z",
"updated_at": "2022-09-04T14:38:53.436006Z",
"structure_string": "Mg2 Cl1\n1.0\n3.334323 0.000000 0.000000\n0.000000 3.349352 0.000000\n0.000000 0.000000 7.164038\nMg Cl\n2 1\ndirect\n-0.033309 0.000000 0.705996 Mg\n-0.033309 0.000000 0.294004 Mg\n0.466618 0.000000 0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7447276400422087,
"density_atomic": 0.037496861067869765,
"volume": 80.00669694911167,
"volume_molar": 16.0603863590071,
"formula_full": "Mg2 Cl1",
"formula_reduced": "Mg2Cl",
"formula_anonymous": "AB2",
"energy_above_hull": 0.02851,
"spacegroup": 47
},
{
"id": "jvasp-118682",
"created_at": "2022-09-04T14:38:53.846038Z",
"updated_at": "2022-09-04T14:38:53.846073Z",
"structure_string": "Mg1 Cl1\n1.0\n4.508177 0.000000 -0.000000\n-2.254089 3.904196 0.000000\n0.000000 0.000000 3.472529\nMg Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 Cl\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.623553853977901,
"density_atomic": 0.032722881768045185,
"volume": 61.119311379019685,
"volume_molar": 18.403454813936314,
"formula_full": "Mg1 Cl1",
"formula_reduced": "MgCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.240515,
"spacegroup": 187
},
{
"id": "jvasp-118681",
"created_at": "2022-09-04T14:38:51.306497Z",
"updated_at": "2022-09-04T14:38:51.306517Z",
"structure_string": "Mg2 Cl2\n1.0\n3.392004 -0.565161 -0.415341\n-0.717355 -5.204728 1.221021\n-0.391445 1.589576 -5.364815\nMg Cl\n2 2\ndirect\n0.196184 0.891351 0.009377 Mg\n0.696037 0.639005 0.505954 Mg\n0.196092 0.446004 0.119189 Cl\n0.696088 0.084438 0.396033 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
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"density": 2.159666202474255,
"density_atomic": 0.04352827695173584,
"volume": 91.89428757851363,
"volume_molar": 13.835008370943214,
"formula_full": "Mg2 Cl2",
"formula_reduced": "MgCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-118689",
"created_at": "2022-09-04T14:38:53.450662Z",
"updated_at": "2022-09-04T14:38:53.450688Z",
"structure_string": "Mg1 Cl2\n1.0\n3.516042 0.000000 -0.424753\n0.000000 3.872213 0.000000\n-0.664852 0.000000 5.783081\nMg Cl\n1 2\ndirect\n0.466680 0.000000 0.133340 Mg\n-0.159685 0.000000 -0.142600 Cl\n0.093006 0.000000 0.409259 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
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"density": 2.036280162847681,
"density_atomic": 0.03863870489240384,
"volume": 77.64235391310395,
"volume_molar": 15.585772806748293,
"formula_full": "Mg1 Cl2",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1772466666666666,
"spacegroup": 10
},
{
"id": "jvasp-118687",
"created_at": "2022-09-04T14:38:46.390931Z",
"updated_at": "2022-09-04T14:38:46.390957Z",
"structure_string": "Mg2 Cl1\n1.0\n5.268076 -0.000000 -0.000000\n-2.634038 4.562288 0.000000\n-0.000000 0.000000 3.201274\nMg Cl\n2 1\ndirect\n0.333334 0.666667 0.000000 Mg\n0.666667 0.333334 0.000000 Mg\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"density": 1.8142469683375242,
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"volume": 76.94095566465698,
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"formula_full": "Mg2 Cl1",
"formula_reduced": "Mg2Cl",
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"spacegroup": 191
},
{
"id": "jvasp-29642",
"created_at": "2022-09-04T14:37:01.532532Z",
"updated_at": "2022-09-04T14:37:01.532558Z",
"structure_string": "Mg2 Cl4\n1.0\n6.064337 1.783456 3.136456\n3.021527 6.026511 2.187438\n2.667421 0.010145 6.566110\nMg Cl\n2 4\ndirect\n0.500108 0.867833 0.867843 Mg\n0.499893 0.132166 0.132158 Mg\n0.976998 0.762393 0.760642 Cl\n0.023002 0.237607 0.239359 Cl\n0.500000 -0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 6,
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"elements": [
"Mg",
"Cl"
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"density": 1.921793090205747,
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"volume": 164.53549123035538,
"volume_molar": 16.514264803415763,
"formula_full": "Mg2 Cl4",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0568133333333332,
"spacegroup": 12
},
{
"id": "jvasp-29588",
"created_at": "2022-09-04T14:36:39.153046Z",
"updated_at": "2022-09-04T14:36:39.153077Z",
"structure_string": "Mg2 Cl4\n1.0\n4.172238 1.145796 0.000000\n1.123610 4.178268 0.000000\n0.000000 0.000000 9.571442\nMg Cl\n2 4\ndirect\n0.049289 0.947759 0.250000 Mg\n0.052242 0.950711 0.750000 Mg\n0.381732 0.280288 0.250000 Cl\n0.050512 0.949489 0.500000 Cl\n0.050512 0.949489 0.000000 Cl\n0.719713 0.618269 0.750000 Cl\n",
"nsites": 6,
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"Mg",
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],
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"density": 2.0461746987153946,
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"volume": 154.53380903332456,
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"formula_full": "Mg2 Cl4",
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"formula_anonymous": "AB2",
"energy_above_hull": 0.0724433333333333,
"spacegroup": 194
},
{
"id": "jvasp-29646",
"created_at": "2022-09-04T14:38:31.016876Z",
"updated_at": "2022-09-04T14:38:31.016897Z",
"structure_string": "Mg1 Cl2\n1.0\n3.885246 0.000000 0.000000\n0.000000 3.885246 0.000000\n-0.000000 0.000000 5.224556\nMg Cl\n1 2\ndirect\n0.500001 0.500001 0.000000 Mg\n0.000000 0.500001 0.256456 Cl\n0.500001 0.000000 0.743544 Cl\n",
"nsites": 3,
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"spacegroup": 115
},
{
"id": "jvasp-22660",
"created_at": "2022-09-04T14:37:06.500424Z",
"updated_at": "2022-09-04T14:37:06.500443Z",
"structure_string": "Mg1 Cl2\n1.0\n3.639763 -0.000000 0.000000\n-1.819881 3.152127 0.000000\n-0.000000 0.000000 5.789088\nMg Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666668 0.237100 Cl\n0.666667 0.333333 0.762900 Cl\n",
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"elements": [
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]
}