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{
"id": "jvasp-64340",
"created_at": "2022-09-04T14:36:06.266100Z",
"updated_at": "2022-09-04T14:36:06.266122Z",
"structure_string": "Ba4 Ga1 Cl1\n1.0\n0.000000 5.032492 5.032492\n5.032492 -0.000000 5.032492\n5.032492 5.032492 -0.000000\nBa Ga Cl\n4 1 1\ndirect\n0.124213 0.625262 0.625262 Ba\n0.625262 0.625262 0.625262 Ba\n0.625262 0.124213 0.625262 Ba\n0.625262 0.625262 0.124213 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Cl\n",
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{
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"structure_string": "Rb1 Mg6 B1\n1.0\n8.359936 0.111553 0.000000\n-4.083360 7.295694 0.000000\n0.000000 0.000000 3.272517\nRb Mg B\n1 6 1\ndirect\n0.161441 0.338558 0.250000 Rb\n0.170785 0.940324 0.250000 Mg\n0.559676 0.329215 0.250000 Mg\n0.713539 0.786460 0.250000 Mg\n0.372793 0.792472 0.750001 Mg\n0.707528 0.127206 0.750001 Mg\n0.913842 0.586158 0.750001 Mg\n0.400396 0.099604 0.750001 B\n",
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{
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"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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"Ga",
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],
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"volume": 118.57643067427755,
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"spacegroup": 12
},
{
"id": "jvasp-110367",
"created_at": "2022-09-04T14:38:38.829865Z",
"updated_at": "2022-09-04T14:38:38.829893Z",
"structure_string": "Rb2 Al1 Hg1 Cl6\n1.0\n6.361334 0.000000 3.672719\n2.120444 5.997524 3.672719\n-0.000000 -0.000000 7.345436\nRb Al Hg Cl\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500001 Hg\n0.774251 0.225748 0.225749 Cl\n0.225748 0.225748 0.774252 Cl\n0.225748 0.774251 0.774253 Cl\n0.225748 0.774251 0.225749 Cl\n0.774251 0.225748 0.774252 Cl\n0.774251 0.774251 0.225750 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Al-Cl-Hg-Rb",
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"density_atomic": 0.03568307129227195,
"volume": 280.2449351428375,
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"formula_full": "Rb2 Al1 Hg1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-110434",
"created_at": "2022-09-04T14:38:38.843235Z",
"updated_at": "2022-09-04T14:38:38.843258Z",
"structure_string": "Ho1 Tm1 Cd2\n1.0\n4.509433 0.000000 2.603523\n1.503144 4.251534 2.603523\n-0.000000 0.000000 5.207045\nHo Tm Cd\n1 1 2\ndirect\n0.499999 0.499999 0.500001 Ho\n0.000000 0.000000 0.000000 Tm\n0.749999 0.749999 0.750001 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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"Tm",
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],
"chemical_system": "Cd-Ho-Tm",
"density": 9.293052099416052,
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"volume": 99.82950693954335,
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"formula_full": "Ho1 Tm1 Cd2",
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"spacegroup": 225
},
{
"id": "jvasp-110352",
"created_at": "2022-09-04T14:38:39.154758Z",
"updated_at": "2022-09-04T14:38:39.154780Z",
"structure_string": "K2 In1 Sb1 Cl6\n1.0\n6.783217 -0.000000 3.916292\n2.261073 6.395279 3.916292\n0.000000 0.000000 7.832585\nK In Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 In\n0.000000 0.000000 0.000000 Sb\n0.760012 0.239988 0.239988 Cl\n0.239988 0.239988 0.760011 Cl\n0.239988 0.760012 0.760011 Cl\n0.239988 0.760012 0.239988 Cl\n0.760012 0.239988 0.760011 Cl\n0.760012 0.760012 0.239988 Cl\n",
"nsites": 10,
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"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Cl-In-K-Sb",
"density": 2.5778945355414087,
"density_atomic": 0.02943063800862818,
"volume": 339.7819645319378,
"volume_molar": 20.46214818120656,
"formula_full": "K2 In1 Sb1 Cl6",
"formula_reduced": "K2InSbCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-110484",
"created_at": "2022-09-04T14:38:40.043776Z",
"updated_at": "2022-09-04T14:38:40.043803Z",
"structure_string": "Zn3 Si1\n1.0\n3.618156 0.000228 -3.259684\n-0.716518 3.546499 -3.259684\n-0.000186 -0.000228 4.869969\nZn Si\n3 1\ndirect\n0.750000 0.250000 0.500001 Zn\n0.249999 0.750000 0.500001 Zn\n0.500000 0.500000 0.000001 Zn\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"Si"
],
"chemical_system": "Si-Zn",
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"density_atomic": 0.06401451639632709,
"volume": 62.48582704640263,
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"formula_full": "Zn3 Si1",
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"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-117764",
"created_at": "2022-09-04T14:38:47.698552Z",
"updated_at": "2022-09-04T14:38:47.698571Z",
"structure_string": "Rb1 Ca1 Br2\n1.0\n4.298747 0.000000 -0.000000\n0.000000 4.298747 -0.000000\n-0.000000 0.000000 8.276706\nRb Ca Br\n1 1 2\ndirect\n0.500000 0.500000 0.559362 Rb\n0.000000 -0.000000 0.032771 Ca\n0.000000 -0.000000 0.373024 Br\n0.500000 0.500000 0.044843 Br\n",
"nsites": 4,
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"elements": [
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"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.098071649874136,
"density_atomic": 0.026152830018811666,
"volume": 152.9471188059881,
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"formula_full": "Rb1 Ca1 Br2",
"formula_reduced": "RbCaBr2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-110349",
"created_at": "2022-09-04T14:38:39.273347Z",
"updated_at": "2022-09-04T14:38:39.273380Z",
"structure_string": "Rb2 Hg1 Sb1 F6\n1.0\n5.825235 -0.000000 3.363201\n1.941745 5.492084 3.363201\n0.000000 0.000000 6.726401\nRb Hg Sb F\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.776049 0.223950 0.223950 F\n0.223950 0.223950 0.776050 F\n0.223949 0.776049 0.776050 F\n0.223949 0.776049 0.223951 F\n0.776049 0.223950 0.776050 F\n0.776049 0.776049 0.223951 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 4.685995348495624,
"density_atomic": 0.046469352826204985,
"volume": 215.19559433934708,
"volume_molar": 12.959381600434074,
"formula_full": "Rb2 Hg1 Sb1 F6",
"formula_reduced": "Rb2HgSbF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-110498",
"created_at": "2022-09-04T14:38:39.150662Z",
"updated_at": "2022-09-04T14:38:39.150691Z",
"structure_string": "Sr1 In5\n1.0\n6.296988 -0.000000 0.000000\n-3.148492 5.453352 -0.000000\n0.000000 -0.000000 5.302799\nSr In\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.333333 0.666667 0.000000 In\n0.666667 0.333333 0.000000 In\n",
"nsites": 6,
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"elements": [
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],
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"volume": 182.09648494821124,
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"formula_full": "Sr1 In5",
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"spacegroup": 191
},
{
"id": "jvasp-110381",
"created_at": "2022-09-04T14:38:38.813133Z",
"updated_at": "2022-09-04T14:38:38.813156Z",
"structure_string": "K1 Rb2 Tl1 I6\n1.0\n7.637169 0.000000 4.409321\n2.545723 7.200391 4.409321\n0.000000 -0.000000 8.818642\nK Rb Tl I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.760699 0.239301 0.239301 I\n0.239301 0.239301 0.760699 I\n0.239301 0.760699 0.760699 I\n0.239301 0.760699 0.239301 I\n0.760699 0.239301 0.760698 I\n0.760699 0.760699 0.239301 I\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "I-K-Rb-Tl",
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"density_atomic": 0.02062100398345975,
"volume": 484.94244063097364,
"volume_molar": 29.203916379776665,
"formula_full": "K1 Rb2 Tl1 I6",
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"spacegroup": 225
},
{
"id": "jvasp-110386",
"created_at": "2022-09-04T14:38:38.908769Z",
"updated_at": "2022-09-04T14:38:38.908779Z",
"structure_string": "Rb2 Na1 Y1 Br6\n1.0\n6.841645 0.000000 3.950025\n2.280548 6.450364 3.950025\n-0.000000 -0.000000 7.900050\nRb Na Y Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.752651 0.247348 0.247349 Br\n0.247348 0.247348 0.752652 Br\n0.247348 0.752651 0.752653 Br\n0.247348 0.752651 0.247349 Br\n0.752651 0.247348 0.752653 Br\n0.752652 0.752651 0.247349 Br\n",
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"formula_full": "Rb2 Na1 Y1 Br6",
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}
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}