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{
"id": "jvasp-101066",
"created_at": "2022-09-04T14:36:40.566133Z",
"updated_at": "2022-09-04T14:36:40.566156Z",
"structure_string": "Sn4 I2 F4\n1.0\n5.891065 0.134088 0.000000\n-4.382970 3.938553 0.000000\n-0.000000 -0.000000 9.969191\nSn I F\n4 2 4\ndirect\n0.625831 0.374169 0.089996 Sn\n0.374168 0.625831 0.589996 Sn\n0.625831 0.374169 0.410004 Sn\n0.374168 0.625831 0.910004 Sn\n0.933126 0.066874 0.250000 I\n0.066873 0.933126 0.750000 I\n0.213756 0.786243 0.065494 F\n0.786243 0.213757 0.565494 F\n0.213756 0.786243 0.434506 F\n0.786243 0.213757 0.934506 F\n",
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{
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"structure_string": "Fe8 O2 F14\n1.0\n4.833451 -0.057423 0.000000\n-0.057423 4.833451 0.000000\n0.000000 0.000000 12.353483\nFe O F\n8 2 14\ndirect\n0.973227 0.973227 0.000000 Fe\n0.000000 0.000000 0.250000 Fe\n0.026774 0.026774 0.500000 Fe\n0.000000 0.000000 0.750000 Fe\n0.504580 0.504580 0.115348 Fe\n0.495420 0.495420 0.615348 Fe\n0.504580 0.504580 0.884652 Fe\n0.495420 0.495420 0.384652 Fe\n0.303259 0.303259 0.500000 O\n0.696742 0.696742 0.000000 O\n0.800476 0.206970 0.371568 F\n0.793030 0.199525 0.128432 F\n0.696792 0.696792 0.747340 F\n0.724136 0.724136 0.500000 F\n0.696792 0.696792 0.252659 F\n0.303209 0.303209 0.752659 F\n0.206970 0.800476 0.371568 F\n0.275864 0.275864 0.000000 F\n0.199525 0.793030 0.871568 F\n0.206970 0.800476 0.628432 F\n0.800476 0.206970 0.628432 F\n0.199525 0.793030 0.128432 F\n0.303209 0.303209 0.247341 F\n0.793030 0.199525 0.871568 F\n",
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{
"id": "jvasp-100280",
"created_at": "2022-09-04T14:36:42.147396Z",
"updated_at": "2022-09-04T14:36:42.147416Z",
"structure_string": "Er2 Mn4 Si2 C2\n1.0\n5.590346 -0.005073 0.000000\n-4.384557 3.468091 -0.000000\n0.000000 -0.000000 6.963548\nEr Mn Si C\n2 4 2 2\ndirect\n0.542738 0.457262 0.250000 Er\n0.457262 0.542738 0.750000 Er\n0.832075 0.167926 0.060992 Mn\n0.167925 0.832074 0.939008 Mn\n0.167925 0.832074 0.560992 Mn\n0.832075 0.167926 0.439008 Mn\n0.264157 0.735842 0.250000 Si\n0.735843 0.264158 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density": 7.81256958029276,
"density_atomic": 0.07415471803881017,
"volume": 134.8531862094914,
"volume_molar": 8.12104869288048,
"formula_full": "Er2 Mn4 Si2 C2",
"formula_reduced": "ErMn2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-106241",
"created_at": "2022-09-04T14:36:41.482436Z",
"updated_at": "2022-09-04T14:36:41.482457Z",
"structure_string": "Eu4 Mg2\n1.0\n8.788484 0.075573 0.000000\n-8.031948 3.568049 -0.000000\n0.000000 0.000000 5.510562\nEu Mg\n4 2\ndirect\n0.090823 0.909177 0.250000 Eu\n0.772076 0.227922 0.250000 Eu\n0.909176 0.090822 0.750000 Eu\n0.227923 0.772077 0.750000 Eu\n0.432631 0.567368 0.250000 Mg\n0.567367 0.432632 0.750000 Mg\n",
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"volume": 176.1436813299533,
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},
{
"id": "jvasp-50726",
"created_at": "2022-09-04T14:36:41.585727Z",
"updated_at": "2022-09-04T14:36:41.585746Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n2.797981 4.093515 -0.000000\n-2.797981 4.093515 -0.000000\n0.000000 -0.000000 6.140012\nLi Cu P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.198356 0.198356 0.250000 Cu\n0.801645 0.801645 0.750000 Cu\n0.139776 0.139776 0.750000 P\n0.860225 0.860225 0.250000 P\n0.197036 0.749379 0.250000 O\n0.250622 0.802965 0.750000 O\n0.253990 0.253990 0.549084 O\n0.253990 0.253990 0.950916 O\n0.746011 0.746011 0.049084 O\n0.746011 0.746011 0.450916 O\n0.749379 0.197036 0.250000 O\n0.802965 0.250622 0.750000 O\n",
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"volume": 140.65020281853285,
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"formula_full": "Li2 Cu2 P2 O8",
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{
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"created_at": "2022-09-04T14:36:41.693849Z",
"updated_at": "2022-09-04T14:36:41.693866Z",
"structure_string": "Mg2 Hg4\n1.0\n7.517536 0.156950 0.000000\n-6.736819 3.339648 0.000000\n0.000000 0.000000 5.216983\nMg Hg\n2 4\ndirect\n0.602433 0.397568 0.250000 Mg\n0.397568 0.602433 0.750000 Mg\n0.263120 0.736881 0.250000 Hg\n0.939235 0.060765 0.250000 Hg\n0.736881 0.263119 0.750000 Hg\n0.060766 0.939235 0.750000 Hg\n",
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"spacegroup": 63
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{
"id": "jvasp-79269",
"created_at": "2022-09-04T14:36:41.901669Z",
"updated_at": "2022-09-04T14:36:41.901701Z",
"structure_string": "Tl2 Br2\n1.0\n4.093113 -0.000000 -1.437501\n-0.000000 5.041170 -0.000000\n0.004376 0.000000 6.558536\nTl Br\n2 2\ndirect\n0.612134 0.250000 0.224268 Tl\n0.387867 0.750000 0.775733 Tl\n0.132900 0.750000 0.265801 Br\n0.867100 0.250000 0.734200 Br\n",
"nsites": 4,
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"density": 6.974977516150377,
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"volume": 135.3610579231741,
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"formula_full": "Tl2 Br2",
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},
{
"id": "jvasp-11125",
"created_at": "2022-09-04T14:36:41.746113Z",
"updated_at": "2022-09-04T14:36:41.746131Z",
"structure_string": "Rb4 As4 Pt2\n1.0\n6.271745 -0.000000 -0.000000\n0.000000 6.004839 -2.800760\n0.000000 0.106684 8.066308\nRb As Pt\n4 4 2\ndirect\n0.749999 0.795184 0.590368 Rb\n0.749999 0.414994 0.829991 Rb\n0.250000 0.204816 0.409632 Rb\n0.250000 0.585005 0.170009 Rb\n0.749999 0.293715 0.213990 As\n0.250000 0.079724 0.786010 As\n0.250000 0.706285 0.786010 As\n0.749999 0.920275 0.213990 As\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.605029559820915,
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"volume": 305.65773945107674,
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"formula_full": "Rb4 As4 Pt2",
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{
"id": "jvasp-49806",
"created_at": "2022-09-04T14:36:41.760062Z",
"updated_at": "2022-09-04T14:36:41.760085Z",
"structure_string": "Ca2 Tm4 O8\n1.0\n3.258914 0.000000 -0.000000\n-1.629457 5.418938 -0.000000\n0.000000 0.000000 10.800734\nCa Tm O\n2 4 8\ndirect\n0.112979 0.225958 0.250000 Ca\n0.887020 0.774042 0.750000 Ca\n0.367622 0.735245 0.426006 Tm\n0.367622 0.735245 0.073993 Tm\n0.632377 0.264755 0.573993 Tm\n0.632377 0.264755 0.926006 Tm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.463534 0.927072 0.250000 O\n0.266785 0.533572 0.612713 O\n0.266785 0.533572 0.887286 O\n0.536464 0.072929 0.750000 O\n0.733213 0.466428 0.387287 O\n0.733213 0.466428 0.112713 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:41.892481Z",
"updated_at": "2022-09-04T14:36:41.892500Z",
"structure_string": "K2 Sr2 I6\n1.0\n7.981613 0.013254 0.000000\n-6.604730 4.481502 0.000000\n-0.000000 0.000000 11.943326\nK Sr I\n2 2 6\ndirect\n0.248870 0.751129 0.250000 K\n0.751129 0.248869 0.750000 K\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.641739 0.358259 0.063328 I\n0.358259 0.641739 0.936672 I\n0.358259 0.641739 0.563328 I\n0.641739 0.358259 0.436672 I\n0.917723 0.082275 0.250000 I\n0.082276 0.917723 0.750000 I\n",
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],
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"density": 3.9350984000152374,
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{
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"created_at": "2022-09-04T14:36:42.065657Z",
"updated_at": "2022-09-04T14:36:42.065679Z",
"structure_string": "Dy2 Si4 Ni2\n1.0\n3.984158 -0.000000 -0.000000\n-0.000000 3.890208 -0.940047\n0.000000 -0.009933 8.478372\nDy Si Ni\n2 4 2\ndirect\n0.250000 0.894576 0.789150 Dy\n0.750000 0.105425 0.210850 Dy\n0.250000 0.250124 0.500246 Si\n0.750000 0.749878 0.499754 Si\n0.750000 0.459780 0.919558 Si\n0.250000 0.540221 0.080441 Si\n0.750000 0.322294 0.644587 Ni\n0.250000 0.677707 0.355412 Ni\n",
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{
"id": "jvasp-102302",
"created_at": "2022-09-04T14:36:42.237989Z",
"updated_at": "2022-09-04T14:36:42.238010Z",
"structure_string": "Th2 Si2 Ru4 C2\n1.0\n5.971211 -0.005276 0.000000\n-4.662455 3.730537 0.000000\n-0.000000 0.000000 7.191392\nTh Si Ru C\n2 2 4 2\ndirect\n0.554440 0.445560 0.250000 Th\n0.445560 0.554440 0.750000 Th\n0.273663 0.726338 0.250000 Si\n0.726337 0.273662 0.750000 Si\n0.835641 0.164358 0.055847 Ru\n0.164360 0.835642 0.944153 Ru\n0.164360 0.835642 0.555847 Ru\n0.835641 0.164358 0.444153 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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}
]
}