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{
"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",
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{
"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",
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"formula_full": "Mg1 Br1",
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"energy_above_hull": 0.12956,
"spacegroup": 160
},
{
"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,
"nelements": 2,
"elements": [
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"chemical_system": "Br-Mg",
"density": 3.007961583953682,
"density_atomic": 0.029516168981280358,
"volume": 101.63920669727327,
"volume_molar": 20.402853648857143,
"formula_full": "Mg1 Br2",
"formula_reduced": "MgBr2",
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"energy_above_hull": 0.3449633333333333,
"spacegroup": 191
},
{
"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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"chemical_system": "Br-Mg",
"density": 3.0359833960166296,
"density_atomic": 0.03508932887208057,
"volume": 113.99477073449157,
"volume_molar": 17.162313881675917,
"formula_full": "Mg2 Br2",
"formula_reduced": "MgBr",
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"energy_above_hull": 0.139035,
"spacegroup": 225
},
{
"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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"density": 2.7260973234403765,
"density_atomic": 0.02675032476721992,
"volume": 112.14817113832675,
"volume_molar": 22.512402419052435,
"formula_full": "Mg1 Br2",
"formula_reduced": "MgBr2",
"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"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,
"density_atomic": 0.04599096014842794,
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"formula_reduced": "Li3Sb",
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"spacegroup": 191
},
{
"id": "jvasp-120312",
"created_at": "2022-09-04T14:38:47.490773Z",
"updated_at": "2022-09-04T14:38:47.490796Z",
"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",
"nsites": 3,
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"volume": 88.74953658279426,
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"formula_full": "Li2 Sb1",
"formula_reduced": "Li2Sb",
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"spacegroup": 47
},
{
"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",
"nsites": 3,
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"elements": [
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"density": 3.3844337554902206,
"density_atomic": 0.04507793266576936,
"volume": 66.5514104704739,
"volume_molar": 13.359398720991054,
"formula_full": "Li2 Sb1",
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"spacegroup": 191
},
{
"id": "jvasp-120310",
"created_at": "2022-09-04T14:38:47.447745Z",
"updated_at": "2022-09-04T14:38:47.447773Z",
"structure_string": "Li1 Sb1\n1.0\n4.774999 -0.000000 0.000000\n-2.387500 4.135271 -0.000000\n0.000000 -0.000000 2.949689\nLi Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.000000 Sb\n",
"nsites": 2,
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"elements": [
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"density": 3.669251914052652,
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"volume": 58.24430794516985,
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"formula_full": "Li1 Sb1",
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"spacegroup": 187
},
{
"id": "jvasp-12031",
"created_at": "2022-09-04T14:37:11.443613Z",
"updated_at": "2022-09-04T14:37:11.443634Z",
"structure_string": "Y2 Ga2 I2\n1.0\n4.184375 -0.000000 0.000000\n-2.092187 3.623775 -0.000000\n-0.000000 -0.000000 11.435810\nY Ga I\n2 2 2\ndirect\n0.000000 0.000000 0.823845 Y\n0.000000 0.000000 0.176155 Y\n0.333333 0.666668 0.968885 Ga\n0.666666 0.333333 0.031115 Ga\n0.666666 0.333333 0.649656 I\n0.333333 0.666668 0.350344 I\n",
"nsites": 6,
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"Y",
"Ga",
"I"
],
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"formula_full": "Y2 Ga2 I2",
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"spacegroup": 164
},
{
"id": "jvasp-120308",
"created_at": "2022-09-04T14:38:53.659779Z",
"updated_at": "2022-09-04T14:38:53.659806Z",
"structure_string": "Li2 Sb1\n1.0\n4.825078 0.000000 -0.000000\n-2.412539 4.178640 0.000000\n-0.000000 0.000000 3.366645\nLi Sb\n2 1\ndirect\n0.333333 0.666666 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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},
{
"id": "jvasp-120306",
"created_at": "2022-09-04T14:38:53.930649Z",
"updated_at": "2022-09-04T14:38:53.930678Z",
"structure_string": "Li1 Tl1 Sb1\n1.0\n3.185528 -0.000000 0.000000\n-0.000000 3.185528 0.000000\n0.000000 0.000000 8.590886\nLi Tl Sb\n1 1 1\ndirect\n0.000000 0.000000 0.322999 Li\n0.000000 0.000000 0.644260 Tl\n0.000000 0.000000 0.007042 Sb\n",
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"volume": 87.17677717068852,
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"formula_full": "Li1 Tl1 Sb1",
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}
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}