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{
"id": "jvasp-105003",
"created_at": "2022-09-04T14:38:45.385016Z",
"updated_at": "2022-09-04T14:38:45.385041Z",
"structure_string": "K3 Tm1 Cl6\n1.0\n6.698045 -0.000000 3.867118\n2.232682 6.314978 3.867118\n-0.000000 -0.000000 7.734237\nK Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n0.764383 0.235618 0.235617 Cl\n0.235617 0.235618 0.764383 Cl\n0.235617 0.764383 0.764383 Cl\n0.235617 0.764383 0.235618 Cl\n0.764383 0.235618 0.764383 Cl\n0.764383 0.764383 0.235618 Cl\n",
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{
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"structure_string": "In2 Ni2 Ag4 F14\n1.0\n6.716110 -0.043314 -3.627355\n-2.235865 6.147241 -3.934214\n0.044358 0.043314 7.632946\nIn Ni Ag F\n2 2 4 14\ndirect\n-0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500001 In\n0.500000 0.500000 0.500001 Ni\n0.500000 0.000000 0.000001 Ni\n0.500000 0.500000 0.000001 Ag\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.131882 0.399206 0.732675 F\n0.420691 0.250000 0.170692 F\n0.811602 0.172031 0.222824 F\n0.550792 0.327969 0.639571 F\n0.550792 0.911221 0.222824 F\n0.811601 0.588779 0.639571 F\n0.188398 0.827969 0.777177 F\n0.449208 0.088778 0.777177 F\n0.449207 0.672031 0.360431 F\n0.833468 0.100793 0.732676 F\n0.166532 0.899207 0.267326 F\n0.868117 0.600793 0.267326 F\n0.188398 0.411221 0.360430 F\n0.579308 0.750000 0.829310 F\n",
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{
"id": "jvasp-110423",
"created_at": "2022-09-04T14:38:40.166712Z",
"updated_at": "2022-09-04T14:38:40.166728Z",
"structure_string": "In3 Cu1\n1.0\n4.506191 0.000000 0.000000\n0.000000 4.506191 -0.000000\n0.000000 0.000000 4.506191\nIn Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"formula_full": "In3 Cu1",
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"spacegroup": 221
},
{
"id": "jvasp-106375",
"created_at": "2022-09-04T14:38:40.223907Z",
"updated_at": "2022-09-04T14:38:40.223940Z",
"structure_string": "Ca2 Ga2 Cu2\n1.0\n4.336700 0.008025 3.404636\n2.057073 3.817784 3.404636\n0.031441 0.018813 7.202522\nCa Ga Cu\n2 2 2\ndirect\n0.552723 0.552720 0.693335 Ca\n0.447278 0.447276 0.306667 Ca\n0.830493 0.830491 0.106847 Ga\n0.169507 0.169506 0.893155 Ga\n0.164349 0.164348 0.272130 Cu\n0.835652 0.835649 0.727872 Cu\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.050600274994628956,
"volume": 118.57643067427755,
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"formula_full": "Ca2 Ga2 Cu2",
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"spacegroup": 12
},
{
"id": "jvasp-110762",
"created_at": "2022-09-04T14:38:40.197071Z",
"updated_at": "2022-09-04T14:38:40.197099Z",
"structure_string": "Ca1 Tb1 Hg2\n1.0\n4.559808 -0.000000 2.632606\n1.519936 4.299028 2.632606\n-0.000000 -0.000000 5.265213\nTb Ca Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500001 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Hg\n0.750001 0.750000 0.750000 Hg\n",
"nsites": 4,
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"density": 9.656066897199876,
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"volume": 103.21261341787816,
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"formula_full": "Ca1 Tb1 Hg2",
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{
"id": "jvasp-115676",
"created_at": "2022-09-04T14:38:45.500488Z",
"updated_at": "2022-09-04T14:38:45.500524Z",
"structure_string": "I1 Br1 Cl1\n1.0\n3.477819 -0.000000 -0.000000\n-0.000000 3.477819 0.000000\n-0.000000 0.000000 8.844395\nI Br Cl\n1 1 1\ndirect\n0.000000 0.000000 0.685840 I\n0.000000 0.000000 0.013749 Br\n0.000000 0.000000 0.270019 Cl\n",
"nsites": 3,
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"elements": [
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{
"id": "jvasp-100034",
"created_at": "2022-09-04T14:38:40.127039Z",
"updated_at": "2022-09-04T14:38:40.127067Z",
"structure_string": "Ba1 Mg1 In3\n1.0\n4.580466 0.014654 -5.567113\n-0.577509 4.543937 -5.567113\n-0.012868 -0.014654 7.209247\nBa Mg In\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500001 Mg\n0.386012 0.386012 0.000000 In\n0.613989 0.613988 0.000001 In\n0.250000 0.750001 0.500001 In\n",
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"volume": 149.36432684987923,
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"formula_anonymous": "ABC3",
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"spacegroup": 119
},
{
"id": "jvasp-120553",
"created_at": "2022-09-04T14:38:45.436278Z",
"updated_at": "2022-09-04T14:38:45.436308Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.523090 -0.004324 0.004703\n0.006751 6.901585 0.033823\n0.002323 0.003083 12.992741\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n-0.000863 0.791415 0.460286 Ag\n0.000946 0.208780 0.541747 Ag\n0.001209 0.291823 0.042169 Ag\n0.998701 0.700468 0.951448 Ag\n0.499985 0.623132 0.244786 Hg\n0.500024 0.374834 0.756181 Hg\n0.500300 0.125474 0.262602 Hg\n0.499675 0.876512 0.740134 Hg\n0.499526 0.857760 0.385180 S\n0.500544 0.140694 0.616874 S\n0.500754 0.359808 0.121287 S\n0.499122 0.638598 0.878672 S\n0.000646 0.873328 0.133513 Br\n-0.000540 0.137982 0.863052 Cl\n0.999709 0.370315 0.365356 Cl\n0.000255 0.629081 0.636707 Cl\n",
"nsites": 16,
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],
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"density": 6.339210758575263,
"density_atomic": 0.03944893752057689,
"volume": 405.58760274986537,
"volume_molar": 15.265660214191577,
"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
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{
"id": "jvasp-115821",
"created_at": "2022-09-04T14:38:40.210832Z",
"updated_at": "2022-09-04T14:38:40.210857Z",
"structure_string": "Cd1 Pd1 F1\n1.0\n4.544428 0.000000 0.000000\n-2.272214 3.935590 -0.000000\n-0.000000 -0.000000 2.867797\nCd Pd F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666668 0.333333 0.000000 Pd\n0.333335 0.666666 0.000000 F\n",
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},
{
"id": "jvasp-32820",
"created_at": "2022-09-04T14:38:34.541281Z",
"updated_at": "2022-09-04T14:38:34.541313Z",
"structure_string": "Sn4 I4 Cl4\n1.0\n4.404704 0.000000 0.000000\n0.000000 8.532576 0.000000\n0.000000 0.000000 10.186893\nSn I Cl\n4 4 4\ndirect\n0.749999 0.647439 0.851797 Sn\n0.250000 0.352561 0.148203 Sn\n0.749999 0.147439 0.648202 Sn\n0.250000 0.852562 0.351797 Sn\n0.749999 0.991876 0.169252 I\n0.250000 0.508124 0.669252 I\n0.749999 0.491876 0.330747 I\n0.250000 0.008124 0.830747 I\n0.250000 0.645798 0.053007 Cl\n0.749999 0.854203 0.553007 Cl\n0.250000 0.145797 0.446993 Cl\n0.749999 0.354203 0.946993 Cl\n",
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{
"id": "jvasp-117110",
"created_at": "2022-09-04T14:38:45.417913Z",
"updated_at": "2022-09-04T14:38:45.417938Z",
"structure_string": "Ca4 Cd4 Pt4\n1.0\n4.272239 -0.000000 0.000000\n0.000000 7.265380 0.000000\n-0.000000 -0.000000 8.647892\nCa Cd Pt\n4 4 4\ndirect\n0.250000 0.037821 0.322498 Ca\n0.250000 0.537821 0.177502 Ca\n0.750000 0.962179 0.677502 Ca\n0.750000 0.462179 0.822498 Ca\n0.250000 0.141621 0.936559 Cd\n0.250000 0.641621 0.563441 Cd\n0.750000 0.858379 0.063441 Cd\n0.750000 0.358379 0.436559 Cd\n0.250000 0.252993 0.629096 Pt\n0.250000 0.752993 0.870904 Pt\n0.750000 0.747007 0.370904 Pt\n0.750000 0.247007 0.129096 Pt\n",
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{
"id": "jvasp-12363",
"created_at": "2022-09-04T14:38:34.515655Z",
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"structure_string": "Sr4 Ca4 Pb4\n1.0\n5.191215 -0.000000 0.000000\n0.000000 8.433141 0.000000\n0.000000 0.000000 9.623409\nSr Ca Pb\n4 4 4\ndirect\n0.750001 0.979378 0.683178 Sr\n0.250000 0.020622 0.316823 Sr\n0.750001 0.479378 0.816823 Sr\n0.250000 0.520622 0.183178 Sr\n0.750001 0.850118 0.071641 Ca\n0.250000 0.149881 0.928359 Ca\n0.750001 0.350119 0.428359 Ca\n0.250000 0.649881 0.571641 Ca\n0.750001 0.736325 0.392109 Pb\n0.250000 0.263675 0.607891 Pb\n0.750001 0.236325 0.107891 Pb\n0.250000 0.763675 0.892109 Pb\n",
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}