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{
"id": "jvasp-119511",
"created_at": "2022-09-04T14:38:50.219937Z",
"updated_at": "2022-09-04T14:38:50.219947Z",
"structure_string": "Mn4 C6 N12\n1.0\n3.035458 -0.024232 -9.364990\n4.522877 2.621931 -0.000000\n-0.051642 0.089084 28.111784\nMn C N\n4 6 12\ndirect\n0.999974 0.000019 0.165984 Mn\n0.999975 0.000008 0.665985 Mn\n0.000031 0.999981 0.834035 Mn\n0.000029 0.999990 0.334035 Mn\n0.977582 0.674186 0.075865 C\n0.000006 0.674127 0.750011 C\n0.022419 0.651765 0.424153 C\n0.977583 0.348233 0.575866 C\n0.022420 0.325815 0.924153 C\n0.000004 0.325868 0.250010 C\n0.106350 0.637243 0.408903 N\n0.017903 0.362806 0.546079 N\n0.875570 0.380804 0.165306 N\n0.106351 0.256406 0.908903 N\n0.124432 0.256373 0.334712 N\n0.893658 0.743591 0.091118 N\n0.893659 0.362752 0.591118 N\n0.982098 0.637195 0.453940 N\n0.124434 0.619194 0.834713 N\n0.017902 0.619292 0.046078 N\n0.982099 0.380708 0.953940 N\n0.875572 0.743626 0.665307 N\n",
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{
"id": "jvasp-119509",
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"updated_at": "2022-09-04T14:38:34.508675Z",
"structure_string": "Ba2 Cu1 Ag3 Sn2 S8\n1.0\n6.341872 -0.054008 1.089640\n2.205048 5.945294 1.049271\n-0.096324 -0.097562 10.610822\nBa Cu Ag Sn S\n2 1 3 2 8\ndirect\n0.995027 0.000600 0.001222 Ba\n0.506167 0.501041 0.497758 Ba\n0.923149 0.884201 0.414841 Cu\n0.583558 0.593004 0.093141 Ag\n0.092263 0.092918 0.587596 Ag\n0.403874 0.406747 0.906456 Ag\n0.756593 0.750540 0.746893 Sn\n0.241245 0.253619 0.252103 Sn\n0.756987 0.368776 0.765731 S\n0.224231 0.874800 0.276821 S\n0.537283 0.927703 0.936528 S\n0.040627 0.441138 0.440622 S\n0.626240 0.241596 0.234936 S\n0.139805 0.746636 0.733830 S\n0.065859 0.460504 0.062685 S\n0.607099 0.956174 0.548833 S\n",
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{
"id": "jvasp-119508",
"created_at": "2022-09-04T14:38:51.092541Z",
"updated_at": "2022-09-04T14:38:51.092570Z",
"structure_string": "Al4 Ni15 Sn1\n1.0\n3.598251 -0.000000 0.000000\n0.000000 3.598251 0.000000\n-0.000000 -0.000000 17.814774\nAl Ni Sn\n4 15 1\ndirect\n0.000000 0.000000 0.206750 Al\n0.000000 0.000000 0.402181 Al\n0.000000 0.000000 0.597819 Al\n0.000000 0.000000 0.793250 Al\n-0.000000 0.500000 0.695611 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.304388 Ni\n-0.000000 0.500000 0.108928 Ni\n0.500000 0.000000 0.891072 Ni\n0.500000 0.000000 0.695611 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.108928 Ni\n-0.000000 0.500000 0.891072 Ni\n0.500000 0.500000 0.793863 Ni\n0.500000 0.500000 0.597915 Ni\n0.500000 0.500000 0.402085 Ni\n0.500000 0.500000 0.206137 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.304388 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 20,
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{
"id": "jvasp-119507",
"created_at": "2022-09-04T14:38:34.391216Z",
"updated_at": "2022-09-04T14:38:34.391242Z",
"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n12.201174 -0.016609 2.802072\n10.976355 5.336028 2.690034\n-0.003438 0.015026 5.492106\nBa Y Cu O\n4 2 6 13\ndirect\n0.162742 0.645754 0.837258 Ba\n0.645752 0.162742 0.354247 Ba\n0.837258 0.354247 0.162742 Ba\n0.354247 0.837258 0.645752 Ba\n0.000000 0.500000 -0.000000 Y\n0.499999 0.000000 0.500000 Y\n0.743372 0.256628 0.743372 Cu\n0.256628 0.743373 0.256627 Cu\n0.933364 0.430463 0.569537 Cu\n0.430463 0.933365 0.066634 Cu\n0.066635 0.569537 0.430463 Cu\n0.569536 0.066636 0.933365 Cu\n0.304281 0.848041 0.151958 O\n0.151959 0.695720 0.304280 O\n0.695719 0.151960 0.848041 O\n0.690164 0.690166 0.809835 O\n0.190165 0.190165 0.309835 O\n0.311510 0.311512 0.688489 O\n0.190927 0.190928 0.809073 O\n0.809834 0.809835 0.690165 O\n0.309835 0.309835 0.190165 O\n0.809072 0.809073 0.190927 O\n0.848040 0.304281 0.695719 O\n0.688489 0.688489 0.311511 O\n0.500000 0.500000 0.500000 O\n",
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],
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{
"id": "jvasp-119506",
"created_at": "2022-09-04T14:38:51.487459Z",
"updated_at": "2022-09-04T14:38:51.487485Z",
"structure_string": "Ca8 Yb3 Se12\n1.0\n5.889571 0.000000 0.000000\n0.000000 5.889571 0.000000\n-0.000000 -0.000000 17.730016\nYb Ca Se\n3 8 12\ndirect\n-0.000000 0.500000 0.164703 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.835297 Yb\n0.000000 0.000000 0.331701 Ca\n-0.000000 0.500000 0.499890 Ca\n0.000000 0.000000 0.668299 Ca\n-0.000000 0.500000 0.836238 Ca\n0.500000 -0.000000 0.163762 Ca\n0.500000 0.500000 0.332233 Ca\n0.500000 -0.000000 0.500111 Ca\n0.500000 0.500000 0.667767 Ca\n-0.000000 0.500000 0.666880 Se\n0.500000 -0.000000 0.999046 Se\n0.500000 0.500000 0.833840 Se\n0.000000 0.000000 0.500000 Se\n-0.000000 0.500000 0.332566 Se\n0.500000 0.500000 0.166160 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.165990 Se\n0.500000 -0.000000 0.333120 Se\n0.000000 0.000000 0.834011 Se\n0.500000 -0.000000 0.667434 Se\n-0.000000 0.500000 0.000954 Se\n",
"nsites": 23,
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"volume": 615.001890573192,
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"formula_full": "Ca8 Yb3 Se12",
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{
"id": "jvasp-119502",
"created_at": "2022-09-04T14:38:50.850697Z",
"updated_at": "2022-09-04T14:38:50.850724Z",
"structure_string": "Dy4 Mn2 Sb2 O14\n1.0\n6.371322 -0.034455 -3.494182\n-2.051542 5.855534 -3.782609\n-0.016659 0.034455 7.266551\nDy Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 -0.000000 Dy\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.499999 0.499999 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.590508 0.917084 0.255737 O\n0.161346 0.334770 0.244263 O\n0.580682 0.330682 0.250000 O\n0.167540 0.917539 0.249999 O\n0.409492 0.665229 0.326576 O\n0.838654 0.082916 0.173425 O\n0.832460 0.082460 0.750000 O\n0.838653 0.665229 0.755737 O\n0.419318 0.669317 0.749999 O\n0.161346 0.917083 0.826575 O\n0.126163 0.376162 0.749999 O\n0.873837 0.623837 0.250000 O\n0.409492 0.082915 0.744262 O\n0.590507 0.334770 0.673424 O\n",
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{
"id": "jvasp-119500",
"created_at": "2022-09-04T14:38:52.992134Z",
"updated_at": "2022-09-04T14:38:52.992157Z",
"structure_string": "Hf4 Pt16\n1.0\n4.019586 0.000000 0.000000\n0.000000 4.019586 0.000000\n0.000000 0.000000 20.195094\nHf Pt\n4 16\ndirect\n0.000000 0.000000 0.196139 Hf\n0.000000 0.000000 0.399248 Hf\n0.000000 0.000000 0.600752 Hf\n0.000000 0.000000 0.803860 Hf\n-0.000000 0.500000 0.699617 Pt\n-0.000000 0.500000 0.500000 Pt\n-0.000000 0.500000 0.300383 Pt\n-0.000000 0.500000 0.101668 Pt\n0.500000 0.000000 0.898332 Pt\n0.500000 0.000000 0.699617 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.000000 0.101668 Pt\n-0.000000 0.500000 0.898332 Pt\n0.500000 0.500000 0.799134 Pt\n0.500000 0.500000 0.599762 Pt\n0.500000 0.500000 0.400238 Pt\n0.500000 0.500000 0.200865 Pt\n0.500000 0.500000 -0.000000 Pt\n0.500000 0.000000 0.300383 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 20,
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"volume": 326.29357995687377,
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{
"id": "jvasp-11950",
"created_at": "2022-09-04T14:36:41.675272Z",
"updated_at": "2022-09-04T14:36:41.675298Z",
"structure_string": "Al3 Ni2\n1.0\n4.042248 -0.000000 -0.000000\n-2.021125 3.500689 0.000000\n-0.000000 -0.000000 4.911421\nAl Ni\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333334 0.666667 0.648159 Al\n0.666668 0.333333 0.351841 Al\n0.333334 0.666667 0.148795 Ni\n0.666668 0.333333 0.851205 Ni\n",
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},
{
"id": "jvasp-1195",
"created_at": "2022-09-04T14:36:45.316108Z",
"updated_at": "2022-09-04T14:36:45.316134Z",
"structure_string": "Zn2 O2\n1.0\n1.634742 -2.831457 0.000000\n1.634742 2.831457 0.000000\n0.000000 0.000000 5.289073\nZn O\n2 2\ndirect\n0.666667 0.333332 0.498982 Zn\n0.333332 0.666667 0.998981 Zn\n0.666667 0.333332 0.120708 O\n0.333332 0.666667 0.620708 O\n",
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"spacegroup": 186
},
{
"id": "jvasp-119499",
"created_at": "2022-09-04T14:38:51.669042Z",
"updated_at": "2022-09-04T14:38:51.669052Z",
"structure_string": "K1 Mg3 Al1 Ge3 O10 F2\n1.0\n5.410526 0.001206 0.451747\n-2.646383 4.651022 -0.922651\n0.023852 -0.034715 10.423975\nK Mg Al Ge O F\n1 3 1 3 10 2\ndirect\n0.999638 0.505271 0.017683 K\n0.339655 0.667900 0.491145 Mg\n0.666356 0.325124 0.491612 Mg\n0.996729 0.002881 0.491830 Mg\n0.666558 0.907181 0.223744 Al\n0.333750 0.239142 0.219146 Ge\n0.331346 0.090032 0.774473 Ge\n0.665376 0.756032 0.774619 Ge\n0.998483 0.034328 0.842911 O\n0.998803 0.960720 0.162457 O\n0.667191 0.699726 0.604235 O\n0.331431 0.035988 0.604120 O\n0.335333 0.299117 0.395329 O\n0.408411 0.554379 0.162069 O\n0.586881 0.445741 0.842892 O\n0.409938 0.857069 0.841839 O\n0.592501 0.144423 0.161716 O\n0.666076 0.965318 0.396545 O\n0.000209 0.638576 0.407204 F\n0.005352 0.371068 0.594431 F\n",
"nsites": 20,
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"elements": [
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],
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{
"id": "jvasp-119496",
"created_at": "2022-09-04T14:38:51.473952Z",
"updated_at": "2022-09-04T14:38:51.473974Z",
"structure_string": "Li2 Al2 Si4 O13\n1.0\n4.937515 0.009214 0.025863\n0.082666 6.881855 3.144209\n-0.031246 -0.000508 8.644365\nLi Al Si O\n2 2 4 13\ndirect\n0.105102 0.125983 0.696599 Li\n0.624877 0.838219 0.301130 Li\n0.101691 0.074723 0.365415 Al\n0.631130 0.094318 0.888700 Al\n0.132856 0.905651 0.095759 Si\n0.170143 0.503021 0.084146 Si\n0.676715 0.514238 0.866882 Si\n0.595293 0.937847 0.606874 Si\n0.805296 0.944096 0.078525 O\n0.777279 0.974138 0.436738 O\n0.054082 0.318248 0.240320 O\n0.725386 0.335076 0.814860 O\n0.220890 0.681025 0.141686 O\n0.279732 0.049281 0.917233 O\n0.957608 0.583226 0.923602 O\n0.460401 0.448298 0.023559 O\n0.744115 0.030329 0.723612 O\n0.298789 0.043052 0.545969 O\n0.552468 0.703980 0.706240 O\n0.250915 0.944875 0.256192 O\n0.920642 0.668461 0.460768 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Al-Li-O-Si",
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"volume": 293.735102901857,
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"formula_full": "Li2 Al2 Si4 O13",
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{
"id": "jvasp-119495",
"created_at": "2022-09-04T14:38:51.434108Z",
"updated_at": "2022-09-04T14:38:51.434141Z",
"structure_string": "Li4 Fe2 Cl8\n1.0\n6.331727 0.048722 -3.614997\n-2.085123 5.965889 -3.636176\n-0.055191 -0.048722 7.290811\nLi Fe Cl\n4 2 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.113191 0.863191 0.250000 Li\n0.886810 0.136810 0.750000 Li\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.251909 0.739331 0.987422 Cl\n0.251908 0.264486 0.512578 Cl\n0.247704 0.735185 0.512518 Cl\n0.722667 0.735185 0.987481 Cl\n0.748092 0.260670 0.012577 Cl\n0.748093 0.735514 0.487422 Cl\n0.752297 0.264815 0.487481 Cl\n0.277334 0.264815 0.012518 Cl\n",
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"volume": 273.47705119280926,
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}
]
}