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{
"id": "jvasp-43007",
"created_at": "2022-09-04T14:38:16.254070Z",
"updated_at": "2022-09-04T14:38:16.254082Z",
"structure_string": "Li2 Mn1 O2\n1.0\n5.132862 -0.003804 0.010501\n2.967934 4.187798 -0.010501\n-4.358937 -1.494625 2.261011\nLi Mn O\n2 1 2\ndirect\n0.301374 0.801377 0.500000 Li\n0.698622 0.198625 0.500000 Li\n-0.000001 0.500001 0.500000 Mn\n0.355075 0.355077 -0.000000 O\n0.644923 0.644925 -0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:38:16.254843Z",
"structure_string": "K3 Sn1 Sb3\n1.0\n9.069327 0.011372 0.850196\n8.020735 4.233277 0.850196\n-0.024106 -0.005987 6.938617\nK Sn Sb\n3 1 3\ndirect\n0.001933 0.001933 0.996334 K\n0.706057 0.706057 0.751704 K\n0.288979 0.288979 0.255730 K\n0.086964 0.086964 0.511227 Sn\n0.369760 0.369759 0.752542 Sb\n0.625670 0.625670 0.240699 Sb\n0.920634 0.920635 0.491769 Sb\n",
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{
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"updated_at": "2022-09-04T14:38:16.259580Z",
"structure_string": "Sr2 Ce2 I8\n1.0\n7.376894 -0.001695 -0.000186\n-1.632882 8.419344 -0.006846\n-2.870303 -4.202032 7.413128\nSr Ce I\n2 2 8\ndirect\n0.385647 0.135645 0.271325 Sr\n0.614353 0.864354 0.728674 Sr\n0.749817 0.499810 -0.000382 Ce\n0.250182 0.500189 0.000381 Ce\n0.991756 0.258383 0.126121 I\n0.207417 0.800719 0.356230 I\n0.648741 0.555444 0.356201 I\n0.351259 0.444556 0.643798 I\n0.365696 0.132313 0.873909 I\n0.792583 0.199280 0.643770 I\n0.634304 0.867687 0.126090 I\n0.008243 0.741617 0.873878 I\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ce-I-Sr",
"density": 5.3069774533229825,
"density_atomic": 0.026076722607435054,
"volume": 460.1805288437027,
"volume_molar": 23.093932664233478,
"formula_full": "Sr2 Ce2 I8",
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"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "jvasp-59030",
"created_at": "2022-09-04T14:38:16.261554Z",
"updated_at": "2022-09-04T14:38:16.261580Z",
"structure_string": "K4 Mn4 Br12\n1.0\n4.044341 0.000000 0.000000\n0.000000 9.241954 0.000000\n0.000000 0.000000 15.021558\nK Mn Br\n4 4 12\ndirect\n0.750000 0.566015 0.825036 K\n0.250000 0.433985 0.174964 K\n0.750000 0.066015 0.674965 K\n0.250000 0.933985 0.325036 K\n0.250000 0.165097 0.943918 Mn\n0.750000 0.834903 0.056082 Mn\n0.250000 0.665097 0.556082 Mn\n0.750000 0.334903 0.443918 Mn\n0.750000 0.977186 0.897079 Br\n0.250000 0.022814 0.102921 Br\n0.250000 0.169657 0.507280 Br\n0.750000 0.830342 0.492720 Br\n0.250000 0.669657 0.992720 Br\n0.750000 0.715804 0.210257 Br\n0.750000 0.215804 0.289743 Br\n0.250000 0.784196 0.710257 Br\n0.250000 0.522814 0.397079 Br\n0.250000 0.284196 0.789743 Br\n0.750000 0.330343 0.007280 Br\n0.750000 0.477186 0.602921 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-K-Mn",
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"volume": 561.4699888261619,
"volume_molar": 16.90625652613387,
"formula_full": "K4 Mn4 Br12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
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{
"id": "jvasp-16512",
"created_at": "2022-09-04T14:38:16.262342Z",
"updated_at": "2022-09-04T14:38:16.262368Z",
"structure_string": "Nd1 Fe5\n1.0\n2.550369 -4.417368 0.000000\n2.550369 4.417368 -0.000000\n-0.000000 0.000000 3.915541\nNd Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-20551",
"created_at": "2022-09-04T14:38:16.263327Z",
"updated_at": "2022-09-04T14:38:16.263353Z",
"structure_string": "Hf1 Be5\n1.0\n2.262859 -3.919385 -0.000000\n2.262859 3.919385 -0.000000\n0.000000 -0.000000 3.433799\nHf Be\n1 5\ndirect\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666667 0.000000 Be\n0.666667 0.333333 0.000000 Be\n-0.000000 0.500000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.500000 -0.000000 0.500000 Be\n",
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{
"id": "jvasp-21265",
"created_at": "2022-09-04T14:38:16.264277Z",
"updated_at": "2022-09-04T14:38:16.264300Z",
"structure_string": "K12 Hg2 S8\n1.0\n5.011485 -8.680147 -0.000000\n5.011485 8.680147 0.000000\n0.000000 0.000000 7.600263\nK Hg S\n12 2 8\ndirect\n0.297705 0.148853 0.296075 K\n0.148853 0.297705 0.796075 K\n0.702296 0.851148 0.796075 K\n0.851148 0.702296 0.296075 K\n0.851148 0.148853 0.296075 K\n0.148853 0.851148 0.796075 K\n0.472482 0.944965 0.123131 K\n0.527519 0.055036 0.623131 K\n0.527519 0.472482 0.623131 K\n0.472482 0.527519 0.123131 K\n0.944965 0.472482 0.623131 K\n0.055036 0.527519 0.123131 K\n0.666668 0.333333 -0.001081 Hg\n0.333333 0.666668 0.498918 Hg\n0.811423 0.188578 0.894305 S\n0.622846 0.811424 0.394305 S\n0.811424 0.622846 0.894305 S\n0.188577 0.377155 0.394305 S\n0.377155 0.188577 0.894305 S\n0.666668 0.333333 0.348543 S\n0.333333 0.666668 0.848543 S\n0.188578 0.811423 0.394305 S\n",
"nsites": 22,
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"elements": [
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"formula_full": "K12 Hg2 S8",
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"formula_anonymous": "AB4C6",
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"spacegroup": 186
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{
"id": "jvasp-29172",
"created_at": "2022-09-04T14:38:16.265040Z",
"updated_at": "2022-09-04T14:38:16.265054Z",
"structure_string": "Mo2 W2 Se8\n1.0\n3.327554 0.000000 0.000000\n-1.663777 2.881747 -0.000020\n0.000000 -0.000261 35.224924\nMo W Se\n2 2 8\ndirect\n0.333319 0.666639 0.094754 Mo\n0.333325 0.666652 0.469369 Mo\n0.666672 0.333347 0.282100 W\n0.666681 0.333365 0.656692 W\n0.333344 0.666691 0.329865 Se\n0.333353 0.666710 0.704403 Se\n0.666652 0.333306 0.047299 Se\n0.666653 0.333306 0.421866 Se\n0.666652 0.333305 0.142268 Se\n0.666665 0.333331 0.516874 Se\n0.333334 0.666670 0.234335 Se\n0.333342 0.666687 0.608922 Se\n",
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},
{
"id": "jvasp-55459",
"created_at": "2022-09-04T14:38:16.268982Z",
"updated_at": "2022-09-04T14:38:16.269006Z",
"structure_string": "Nd8 Mn2 Se12 O2\n1.0\n4.791573 -8.299247 0.000000\n4.791573 8.299247 -0.000000\n-0.000000 -0.000000 6.893511\nNd Mn Se O\n8 2 12 2\ndirect\n0.333333 0.666667 0.294615 Nd\n0.666667 0.333333 0.794614 Nd\n0.801797 0.198203 0.342424 Nd\n0.603595 0.801797 0.842424 Nd\n0.198203 0.396405 0.842424 Nd\n0.801797 0.603595 0.342424 Nd\n0.396405 0.198203 0.342424 Nd\n0.198203 0.801797 0.842424 Nd\n0.000000 0.000000 0.494655 Mn\n0.000000 0.000000 -0.005345 Mn\n0.115669 0.884330 0.236395 Se\n0.231340 0.115670 0.736395 Se\n0.884330 0.768659 0.736395 Se\n0.115670 0.231340 0.236395 Se\n0.768659 0.884330 0.236395 Se\n0.884330 0.115669 0.736395 Se\n0.529102 0.058205 0.052097 Se\n0.058205 0.529102 0.552097 Se\n0.470898 0.529102 0.552097 Se\n0.941795 0.470898 0.052097 Se\n0.470898 0.941795 0.552097 Se\n0.529102 0.470898 0.052097 Se\n0.333333 0.666667 0.959822 O\n0.666667 0.333333 0.459822 O\n",
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{
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"created_at": "2022-09-04T14:38:16.270961Z",
"updated_at": "2022-09-04T14:38:16.270989Z",
"structure_string": "K2 Tl2 Cl8\n1.0\n6.405883 -0.000001 -2.627115\n-1.077406 6.314628 -2.627115\n-0.046483 -0.055085 9.010176\nK Tl Cl\n2 2 8\ndirect\n0.624999 0.875001 0.249999 K\n0.375000 0.125001 0.750000 K\n0.875000 0.625001 0.750000 Tl\n0.125000 0.375000 0.250000 Tl\n0.614569 0.286974 0.572971 Cl\n0.786973 0.458402 0.072971 Cl\n0.385430 0.713027 0.427028 Cl\n0.714002 0.885432 0.927028 Cl\n0.285998 0.114569 0.072971 Cl\n0.041598 0.214002 0.427029 Cl\n0.213027 0.541599 0.927029 Cl\n0.958401 0.785999 0.572971 Cl\n",
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{
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"created_at": "2022-09-04T14:38:16.271132Z",
"updated_at": "2022-09-04T14:38:16.271159Z",
"structure_string": "Cr4 S3 N2\n1.0\n4.647020 -0.001547 3.525306\n1.054717 2.946361 0.000000\n0.031894 -0.011417 8.448320\nCr S N\n4 3 2\ndirect\n0.317640 0.841178 0.643434 Cr\n0.682360 0.158819 0.356567 Cr\n0.545606 0.727197 0.109865 Cr\n0.454394 0.272801 0.890136 Cr\n0.000000 0.000000 0.000000 S\n0.826269 0.586864 0.765261 S\n0.173732 0.413134 0.234739 S\n0.488801 0.755598 0.364527 N\n0.511199 0.244400 0.635473 N\n",
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{
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"created_at": "2022-09-04T14:38:16.271586Z",
"updated_at": "2022-09-04T14:38:16.271601Z",
"structure_string": "Ce2 Os2 Ru2\n1.0\n4.773214 0.121073 -2.611372\n-1.419683 4.327303 -2.979335\n-0.056655 -0.121073 5.440553\nCe Os Ru\n2 2 2\ndirect\n0.124587 0.874586 0.250001 Ce\n0.875414 0.125414 0.750000 Ce\n0.500000 0.500000 0.500000 Os\n0.500000 -0.000000 -0.000000 Os\n0.500000 0.499999 0.000000 Ru\n0.000001 0.500000 0.500001 Ru\n",
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}
]
}