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{
"id": "jvasp-18794",
"created_at": "2022-09-04T14:36:42.331994Z",
"updated_at": "2022-09-04T14:36:42.332015Z",
"structure_string": "Sr2 Tl4\n1.0\n2.581473 -4.471243 0.000000\n2.581473 4.471243 0.000000\n-0.000000 -0.000000 8.294453\nSr Tl\n2 4\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666666 0.451116 Tl\n0.666666 0.333333 0.951116 Tl\n0.666666 0.333333 0.548884 Tl\n0.333333 0.666666 0.048884 Tl\n",
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{
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"structure_string": "Sr2 Tl1 Zn1\n1.0\n4.869209 -0.000000 2.811239\n1.623070 4.590734 2.811239\n-0.000000 -0.000000 5.622478\nSr Tl Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750001 Sr\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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"volume": 125.68061873578243,
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{
"id": "jvasp-104874",
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"structure_string": "Sr2 Tl1 Pb1\n1.0\n5.000422 -0.000000 2.886995\n1.666807 4.714443 2.886995\n-0.000000 -0.000000 5.773990\nSr Tl Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.749999 0.750001 Sr\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500001 Pb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Pb-Sr-Tl",
"density": 7.15885181608908,
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"volume": 136.11722101177327,
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"formula_full": "Sr2 Tl1 Pb1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-110469",
"created_at": "2022-09-04T14:38:38.449843Z",
"updated_at": "2022-09-04T14:38:38.449873Z",
"structure_string": "Sr2 Tl1 In1\n1.0\n4.963875 0.000000 2.865894\n1.654625 4.679986 2.865894\n-0.000000 0.000000 5.731788\nSr Tl In\n2 1 1\ndirect\n0.249999 0.250000 0.250000 Sr\n0.749998 0.750001 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.499999 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "In-Sr-Tl",
"density": 6.166068253241614,
"density_atomic": 0.030040314973381613,
"volume": 133.15439613547179,
"volume_molar": 20.04686290851528,
"formula_full": "Sr2 Tl1 In1",
"formula_reduced": "Sr2TlIn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-81962",
"created_at": "2022-09-04T14:37:16.702916Z",
"updated_at": "2022-09-04T14:37:16.702946Z",
"structure_string": "Sr2 Tl1 In1\n1.0\n-11.447123 0.000000 -6.609000\n-12.083384 0.023044 7.711037\n-7.854366 11.984515 0.386162\nSr Tl In\n2 1 1\ndirect\n0.751104 -0.000000 0.000000 Sr\n0.248896 -0.000000 0.000000 Sr\n0.500000 -0.000000 0.000000 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "In-Sr-Tl",
"density": 0.40773922406982793,
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"volume": 2013.6377525697214,
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"formula_full": "Sr2 Tl1 In1",
"formula_reduced": "Sr2TlIn",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-109594",
"created_at": "2022-09-04T14:38:20.031537Z",
"updated_at": "2022-09-04T14:38:20.031553Z",
"structure_string": "Sr2 Tl1 Hg1\n1.0\n4.915247 -0.000000 2.837819\n1.638416 4.634139 2.837819\n-0.000000 -0.000000 5.675638\nSr Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500001 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.452597842219318,
"density_atomic": 0.03094075454597596,
"volume": 129.27932943769224,
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"formula_full": "Sr2 Tl1 Hg1",
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"spacegroup": 225
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{
"id": "jvasp-54558",
"created_at": "2022-09-04T14:38:36.255731Z",
"updated_at": "2022-09-04T14:38:36.255757Z",
"structure_string": "Sr2 Tl1 Cu1 O5\n1.0\n3.726375 0.000000 0.000000\n0.000000 3.726621 0.000000\n0.000000 0.000000 9.035440\nSr Tl Cu O\n2 1 1 5\ndirect\n0.500001 0.500000 0.287610 Sr\n0.500001 0.500000 0.712390 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 O\n0.500001 0.000000 0.500000 O\n0.000000 0.000000 0.767284 O\n0.000000 0.000000 0.232716 O\n0.500001 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 6.923692438948576,
"density_atomic": 0.0717284454572754,
"volume": 125.47323370281032,
"volume_molar": 8.395749721896665,
"formula_full": "Sr2 Tl1 Cu1 O5",
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"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.0938614633333332,
"spacegroup": 123
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{
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"created_at": "2022-09-04T14:37:31.934844Z",
"updated_at": "2022-09-04T14:37:31.934864Z",
"structure_string": "Sr2 Tl1 Cd1\n1.0\n0.000000 4.033015 4.033015\n4.033015 0.000000 4.033015\n4.033015 4.033015 -0.000000\nSr Tl Cd\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Sr\n0.750001 0.750001 0.750001 Tl\n0.250001 0.250001 0.250001 Cd\n",
"nsites": 4,
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"elements": [
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"density": 6.2276610686687,
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"volume": 131.19567173745455,
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"formula_full": "Sr2 Tl1 Cd1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-50031",
"created_at": "2022-09-04T14:37:18.068251Z",
"updated_at": "2022-09-04T14:37:18.068265Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "N-O-Sr-Ti",
"density": 4.1609429647302285,
"density_atomic": 0.0789578237620847,
"volume": 265.9647771356654,
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"formula_full": "Sr2 Ti6 N2 O11",
"formula_reduced": "Sr2Ti6N2O11",
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{
"id": "jvasp-43509",
"created_at": "2022-09-04T14:37:09.875919Z",
"updated_at": "2022-09-04T14:37:09.875938Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n-3.847129 -0.000569 0.000840\n1.922661 7.548528 -0.005274\n-0.001983 -1.440141 -9.184029\nSr Ti N O\n2 6 2 11\ndirect\n0.553896 0.111131 0.754208 Sr\n0.455087 0.913520 0.221582 Sr\n0.120279 0.243891 0.085002 Ti\n0.164483 0.332331 0.439723 Ti\n0.241023 0.485383 0.755439 Ti\n0.766506 0.536331 0.234267 Ti\n0.833280 0.669888 0.565646 Ti\n0.886006 0.775352 0.892447 Ti\n0.293953 0.591237 0.580533 N\n0.932151 0.867636 0.716414 N\n0.833902 0.671136 0.096063 O\n0.357413 0.718154 0.893970 O\n0.237543 0.478413 0.241290 O\n0.753654 0.510639 0.767961 O\n0.065214 0.133777 0.299081 O\n0.636357 0.276048 0.116161 O\n0.151498 0.306334 0.903479 O\n0.122152 0.247669 0.616552 O\n0.872465 0.748208 0.382137 O\n0.696847 0.397040 0.427168 O\n0.996543 -0.003593 0.019527 O\n",
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"nelements": 4,
"elements": [
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"chemical_system": "N-O-Sr-Ti",
"density": 4.149121659844341,
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"formula_full": "Sr2 Ti6 N2 O11",
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{
"id": "jvasp-57484",
"created_at": "2022-09-04T14:37:14.558284Z",
"updated_at": "2022-09-04T14:37:14.558305Z",
"structure_string": "Sr2 Ti2 Si4 O14\n1.0\n5.059328 0.000000 -1.869518\n0.000000 7.135591 -0.000000\n-0.015274 0.000000 7.739254\nSr Ti Si O\n2 2 4 14\ndirect\n0.801357 0.250000 0.602712 Sr\n0.198645 0.750000 0.397287 Sr\n0.890696 0.750000 0.781389 Ti\n0.109305 0.250000 0.218610 Ti\n0.609805 0.524850 0.219610 Si\n0.609805 0.975150 0.219610 Si\n0.390196 0.024850 0.780390 Si\n0.390196 0.475150 0.780390 Si\n0.992672 0.250000 0.985341 O\n0.595823 0.562710 0.690362 O\n0.905460 0.437290 0.309637 O\n0.500000 0.500000 -0.000000 O\n0.595823 0.937289 0.690362 O\n0.905460 0.062710 0.309637 O\n0.094541 0.937289 0.690362 O\n0.404178 0.062710 0.309638 O\n0.094541 0.562710 0.690362 O\n0.404178 0.437290 0.309638 O\n0.007329 0.750000 0.014658 O\n0.359346 0.250000 0.718690 O\n0.640655 0.750000 0.281310 O\n0.500000 0.000000 -0.000000 O\n",
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"elements": [
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],
"chemical_system": "O-Si-Sr-Ti",
"density": 3.6120417644045717,
"density_atomic": 0.07879844196955947,
"volume": 279.1933374583573,
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"formula_full": "Sr2 Ti2 Si4 O14",
"formula_reduced": "SrTiSi2O7",
"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-89948",
"created_at": "2022-09-04T14:35:42.011569Z",
"updated_at": "2022-09-04T14:35:42.011598Z",
"structure_string": "Sr2 Ti2 Sb2 O1 F2\n1.0\n4.110878 -0.000000 -0.000000\n-0.000000 4.110878 -0.000000\n-2.055438 -2.055438 10.524532\nSr Ti Sb O F\n2 2 2 1 2\ndirect\n0.316921 0.316921 0.633844 Sr\n0.683079 0.683079 0.366156 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.903620 0.903620 0.807239 Sb\n0.096380 0.096380 0.192761 Sb\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"elements": [
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],
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"density": 5.307623586093512,
"density_atomic": 0.05060233296718624,
"volume": 177.8574123417624,
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"formula_full": "Sr2 Ti2 Sb2 O1 F2",
"formula_reduced": "Sr2Ti2Sb2OF2",
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}
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}