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{
"id": "jvasp-120311",
"created_at": "2022-09-04T14:38:53.643350Z",
"updated_at": "2022-09-04T14:38:53.643375Z",
"structure_string": "Li2 Sb1\n1.0\n4.654805 0.000000 -1.196728\n0.000000 3.328424 0.000000\n-1.224291 0.000000 4.610293\nLi Sb\n2 1\ndirect\n-0.199622 0.000000 -0.199621 Li\n0.132945 0.000000 0.466266 Li\n0.466677 0.000000 0.133355 Sb\n",
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{
"id": "jvasp-120312",
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"structure_string": "Li2 Sb1\n1.0\n4.594683 0.000000 0.000000\n0.000000 3.327031 0.000000\n0.000000 0.000000 5.805688\nLi Sb\n2 1\ndirect\n-0.033338 0.000000 0.768054 Li\n-0.033338 0.000000 0.231947 Li\n0.466675 0.000000 0.000000 Sb\n",
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{
"id": "jvasp-120313",
"created_at": "2022-09-04T14:38:53.676815Z",
"updated_at": "2022-09-04T14:38:53.676849Z",
"structure_string": "Li3 Sb1\n1.0\n5.769744 -0.000000 0.000000\n-2.884872 4.996745 0.000000\n-0.000000 0.000000 3.016781\nLi Sb\n3 1\ndirect\n0.500014 0.000000 0.000000 Li\n0.999999 0.500014 0.000000 Li\n0.499985 0.499985 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"density": 2.722258300625125,
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"volume": 86.97361366430893,
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"formula_full": "Li3 Sb1",
"formula_reduced": "Li3Sb",
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"spacegroup": 191
},
{
"id": "jvasp-120314",
"created_at": "2022-09-04T14:38:51.621541Z",
"updated_at": "2022-09-04T14:38:51.621556Z",
"structure_string": "Mg1 Br2\n1.0\n3.662634 0.000000 0.000000\n0.000000 4.279996 0.000000\n0.000000 0.000000 7.154105\nMg Br\n1 2\ndirect\n0.466649 0.000000 0.000000 Mg\n-0.033324 0.000000 0.752112 Br\n-0.033324 0.000000 0.247889 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-Mg",
"density": 2.7260973234403765,
"density_atomic": 0.02675032476721992,
"volume": 112.14817113832675,
"volume_molar": 22.512402419052435,
"formula_full": "Mg1 Br2",
"formula_reduced": "MgBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1006166666666666,
"spacegroup": 47
},
{
"id": "jvasp-120315",
"created_at": "2022-09-04T14:38:47.634088Z",
"updated_at": "2022-09-04T14:38:47.634115Z",
"structure_string": "Mg2 Br2\n1.0\n4.313952 0.000000 0.000000\n0.000000 4.313952 -0.000000\n0.000000 0.000000 6.125398\nMg Br\n2 2\ndirect\n0.000000 0.000000 0.250086 Mg\n0.500000 0.500000 0.749915 Mg\n0.000000 0.000000 0.749866 Br\n0.500000 0.500000 0.250134 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Br"
],
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"density": 3.0359833960166296,
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"volume": 113.99477073449157,
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"formula_full": "Mg2 Br2",
"formula_reduced": "MgBr",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-120316",
"created_at": "2022-09-04T14:38:51.648361Z",
"updated_at": "2022-09-04T14:38:51.648384Z",
"structure_string": "Mg1 Br2\n1.0\n5.216196 -0.000000 -0.000000\n-2.608098 4.517358 -0.000000\n0.000000 -0.000000 4.313431\nMg Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-Mg",
"density": 3.007961583953682,
"density_atomic": 0.029516168981280358,
"volume": 101.63920669727327,
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"formula_full": "Mg1 Br2",
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"spacegroup": 191
},
{
"id": "jvasp-120318",
"created_at": "2022-09-04T14:38:47.679610Z",
"updated_at": "2022-09-04T14:38:47.679644Z",
"structure_string": "Mg1 Br1\n1.0\n3.637005 0.868648 0.167850\n-1.054260 -3.552944 -0.450561\n0.572731 -1.512125 -4.921911\nMg Br\n1 1\ndirect\n0.127939 0.980666 0.936962 Mg\n0.916999 0.562270 0.563130 Br\n",
"nsites": 2,
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"elements": [
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"spacegroup": 160
},
{
"id": "jvasp-12032",
"created_at": "2022-09-04T14:38:04.545994Z",
"updated_at": "2022-09-04T14:38:04.546007Z",
"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.795389889547236,
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"volume": 549.6871095722494,
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"formula_full": "Ti6 Cl18",
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"spacegroup": 12
},
{
"id": "jvasp-120322",
"created_at": "2022-09-04T14:38:47.721237Z",
"updated_at": "2022-09-04T14:38:47.721263Z",
"structure_string": "Mg2 C1\n1.0\n3.348853 0.000000 0.000000\n0.000000 3.003745 0.000000\n0.000000 0.000000 5.801460\nMg C\n2 1\ndirect\n-0.033329 0.000000 0.763673 Mg\n-0.033329 0.000000 0.236327 Mg\n0.466657 0.000000 0.000000 C\n",
"nsites": 3,
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"density_atomic": 0.05140730150539925,
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"formula_full": "Mg2 C1",
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"spacegroup": 47
},
{
"id": "jvasp-120324",
"created_at": "2022-09-04T14:38:51.455898Z",
"updated_at": "2022-09-04T14:38:51.455917Z",
"structure_string": "Mg1 C2\n1.0\n2.509075 0.382967 0.528782\n-0.608471 -5.202543 0.051718\n-0.757896 -0.436453 -2.451646\nMg C\n1 2\ndirect\n-0.078569 0.874937 -0.303118 Mg\n0.749737 0.366103 0.865174 C\n0.091648 0.383637 0.530315 C\n",
"nsites": 3,
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"density": 2.7176401755864736,
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},
{
"id": "jvasp-120325",
"created_at": "2022-09-04T14:38:47.751558Z",
"updated_at": "2022-09-04T14:38:47.751583Z",
"structure_string": "Mg1 C2\n1.0\n4.416955 0.000000 0.632243\n0.000000 3.647241 0.000000\n0.375935 0.000000 2.524805\nMg C\n1 2\ndirect\n0.466665 0.000000 0.133352 Mg\n-0.106790 0.000000 -0.579998 C\n0.040124 0.000000 0.846647 C\n",
"nsites": 3,
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},
{
"id": "jvasp-120326",
"created_at": "2022-09-04T14:38:47.839679Z",
"updated_at": "2022-09-04T14:38:47.839719Z",
"structure_string": "Mg2 C1\n1.0\n3.664834 -0.481831 0.808175\n2.526102 -5.358936 2.843093\n-0.991923 1.872663 -3.150867\nMg C\n2 1\ndirect\n0.809339 0.693613 -0.027329 Mg\n0.309677 0.192567 -0.028468 Mg\n0.059537 0.943087 0.972101 C\n",
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