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{
"id": "jvasp-26809",
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"structure_string": "Rb1 Tl1 S2 O8\n1.0\n4.753729 0.008853 7.513249\n2.183912 4.222388 7.513249\n0.014516 0.008853 8.890819\nRb Tl S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500001 0.499999 0.500000 Tl\n0.756154 0.756153 0.756154 S\n0.243847 0.243846 0.243847 S\n0.698637 0.698636 0.698637 O\n0.301364 0.301363 0.301364 O\n0.936769 0.225505 0.508929 O\n0.063233 0.491071 0.774494 O\n0.491071 0.774494 0.063232 O\n0.508929 0.936768 0.225506 O\n0.225507 0.508928 0.936768 O\n0.774495 0.063231 0.491071 O\n",
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{
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"structure_string": "Na2 Li1 Tl1 F6\n1.0\n5.054381 -0.000000 2.918148\n1.684794 4.765316 2.918148\n0.000000 -0.000000 5.836296\nNa Li Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750001 0.750001 Na\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Tl\n0.261874 0.261874 0.738127 F\n0.261873 0.738127 0.738127 F\n0.738125 0.738127 0.261875 F\n0.261873 0.738127 0.261875 F\n0.738126 0.261874 0.738127 F\n0.738126 0.261874 0.261875 F\n",
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{
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"structure_string": "Li1 Fe1 Si2 O6\n1.0\n5.385924 -0.015301 0.000000\n-2.715275 4.651418 0.000000\n0.000000 0.000000 5.589606\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.000000 Fe\n0.500000 0.000000 0.665260 Si\n-0.000000 0.500000 0.334741 Si\n0.153743 0.366405 0.167812 O\n0.633594 0.846257 0.832189 O\n0.241938 0.758062 0.500000 O\n0.758061 0.241939 0.500000 O\n0.366404 0.153743 0.832189 O\n0.846256 0.633596 0.167812 O\n",
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"formula_full": "Li1 Fe1 Si2 O6",
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"spacegroup": 21
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{
"id": "jvasp-116717",
"created_at": "2022-09-04T14:38:45.058802Z",
"updated_at": "2022-09-04T14:38:45.058830Z",
"structure_string": "Ba4 Sr1 Fe5 O15\n1.0\n3.925392 -0.000000 0.000000\n0.000000 3.925392 0.000000\n-0.000000 -0.000000 19.627348\nBa Sr Fe O\n4 1 5 15\ndirect\n0.500000 0.500000 0.196152 Ba\n0.500000 0.500000 0.398777 Ba\n0.500000 0.500000 0.601223 Ba\n0.500000 0.500000 0.803848 Ba\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.903708 Fe\n0.000000 0.000000 0.096292 Fe\n0.000000 0.000000 0.298161 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.701839 Fe\n0.500000 0.000000 0.297228 O\n0.500000 0.000000 0.093714 O\n0.500000 0.000000 0.906286 O\n-0.000000 0.500000 0.702772 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.297228 O\n0.000000 0.000000 0.398466 O\n-0.000000 0.500000 0.906286 O\n0.000000 0.000000 0.805004 O\n0.000000 0.000000 0.601534 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.194996 O\n0.000000 0.000000 0.000000 O\n-0.000000 0.500000 0.093714 O\n0.500000 0.000000 0.702772 O\n",
"nsites": 25,
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{
"id": "jvasp-112405",
"created_at": "2022-09-04T14:38:39.955466Z",
"updated_at": "2022-09-04T14:38:39.955486Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.867974 0.040253 -0.298586\n-0.157473 6.055480 -0.084399\n-0.028492 0.036834 8.360033\nLi Mn O F\n4 8 12 4\ndirect\n0.209060 0.003244 0.106174 Li\n0.709062 0.503244 0.606171 Li\n0.790941 0.996755 0.893825 Li\n0.290939 0.496754 0.393828 Li\n0.250003 0.749994 0.749998 Mn\n0.749996 0.250005 0.250002 Mn\n0.000001 0.500003 0.000000 Mn\n0.500000 -0.000003 0.500000 Mn\n0.750000 0.750003 0.249995 Mn\n-0.000001 -0.000001 0.500000 Mn\n0.500001 0.500002 0.000001 Mn\n0.249999 0.249996 0.750002 Mn\n0.241778 0.287022 0.979375 O\n0.226733 0.725033 0.975894 O\n0.726724 0.225041 0.475893 O\n0.456778 0.501975 0.764451 O\n0.956774 0.001986 0.264450 O\n0.741783 0.787030 0.479372 O\n0.543222 0.498023 0.235547 O\n0.258216 0.212969 0.520626 O\n0.773267 0.274966 0.024106 O\n0.273278 0.774958 0.524107 O\n0.043225 0.998012 0.735549 O\n0.758223 0.712977 0.020625 O\n0.472882 0.993847 0.233307 F\n0.527118 0.006151 0.766692 F\n0.027114 0.506157 0.266693 F\n0.972886 0.493841 0.733306 F\n",
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{
"id": "jvasp-112852",
"created_at": "2022-09-04T14:38:44.443460Z",
"updated_at": "2022-09-04T14:38:44.443480Z",
"structure_string": "Li3 Mn2 Fe1 O6\n1.0\n6.223850 0.076882 1.576100\n5.542907 2.831677 1.576100\n0.049337 0.012195 5.766162\nLi Mn Fe O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.664627 0.664629 0.665785 Li\n0.335372 0.335373 0.334214 Li\n0.665241 0.665242 0.169495 Mn\n0.334758 0.334760 0.830504 Mn\n-0.000001 0.000001 0.500000 Fe\n0.162400 0.162401 0.404256 O\n0.828310 0.828310 0.070884 O\n0.837599 0.837601 0.595743 O\n0.494545 0.494547 0.737131 O\n0.505454 0.505455 0.262868 O\n0.171689 0.171692 0.929115 O\n",
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},
{
"id": "jvasp-19261",
"created_at": "2022-09-04T14:38:32.328472Z",
"updated_at": "2022-09-04T14:38:32.328493Z",
"structure_string": "Mg4 Nb4 Sn2 O16\n1.0\n-5.289951 -0.000075 0.000193\n-0.000095 -6.054875 0.000027\n0.188699 3.026279 10.407649\nMg Nb Sn O\n4 4 2 16\ndirect\n0.754601 0.408464 0.538077 Mg\n0.743949 0.871332 0.463728 Mg\n0.243942 0.594213 0.463738 Mg\n0.254589 0.131350 0.538083 Mg\n0.726282 0.304013 0.254260 Nb\n0.772311 0.050510 0.747536 Nb\n0.272300 0.698658 0.747553 Nb\n0.226276 0.952182 0.254275 Nb\n0.249331 0.298294 0.000776 Sn\n0.749272 0.704415 0.001018 Sn\n0.882980 0.553125 0.392995 O\n0.615561 0.160969 0.608812 O\n0.115564 0.449561 0.608823 O\n0.382983 0.841701 0.392998 O\n0.051266 0.919701 0.615424 O\n0.447280 0.305260 0.386357 O\n0.106939 0.683605 0.139695 O\n0.968375 0.838862 0.837284 O\n0.891647 0.319113 0.862086 O\n0.607005 0.458053 0.139662 O\n0.530327 0.002540 0.164558 O\n0.947299 0.082976 0.386391 O\n0.468313 0.000104 0.837278 O\n0.030259 0.163875 0.164553 O\n0.391583 0.544571 0.862126 O\n0.551274 0.697417 0.615454 O\n",
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"formula_full": "Mg4 Nb4 Sn2 O16",
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{
"id": "jvasp-113216",
"created_at": "2022-09-04T14:38:44.440225Z",
"updated_at": "2022-09-04T14:38:44.440253Z",
"structure_string": "Li8 Co4 O4 F12\n1.0\n5.872694 0.000076 0.000034\n-0.000091 5.872694 -0.000005\n-0.000029 -0.000040 8.062580\nLi Co O F\n8 4 4 12\ndirect\n0.245670 0.260008 0.375138 Li\n0.260010 0.754330 0.125138 Li\n0.739991 0.245671 0.625136 Li\n0.754328 0.739992 0.875138 Li\n0.266432 0.508140 0.754659 Li\n0.491861 0.266431 0.004658 Li\n0.508138 0.733569 0.504659 Li\n0.733567 0.491862 0.254658 Li\n0.242918 0.996773 0.754110 Co\n0.757080 0.003227 0.254111 Co\n0.003227 0.242917 0.004112 Co\n0.996772 0.757082 0.504111 Co\n0.981588 0.203690 0.225176 O\n0.796312 0.981585 0.475179 O\n0.203686 0.018413 0.975176 O\n0.018413 0.796311 0.725177 O\n0.002217 0.285669 0.761236 F\n0.285672 0.997785 0.511236 F\n0.714329 0.002217 0.011237 F\n0.997783 0.714330 0.261237 F\n0.252650 0.493946 0.995953 F\n0.493947 0.747351 0.745952 F\n0.506053 0.252649 0.245952 F\n0.747349 0.506052 0.495952 F\n0.236685 0.528226 0.508729 F\n0.471777 0.236688 0.758729 F\n0.528223 0.763314 0.258730 F\n0.763316 0.471776 0.008729 F\n",
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{
"id": "jvasp-113201",
"created_at": "2022-09-04T14:38:45.201768Z",
"updated_at": "2022-09-04T14:38:45.201797Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n4.914637 0.015761 2.837175\n1.645554 4.630989 2.837175\n0.022252 0.015761 5.674745\nLi Co Ni O\n2 3 1 8\ndirect\n0.873380 0.873380 0.873382 Li\n0.126619 0.126619 0.126619 Li\n0.500000 -0.000000 0.500000 Co\n-0.000001 0.500000 0.500000 Co\n0.500000 0.500000 0.000001 Co\n0.500000 0.500000 0.500001 Ni\n0.290422 0.736993 0.736994 O\n0.736993 0.290422 0.736994 O\n0.264138 0.264138 0.264139 O\n0.736993 0.736993 0.290423 O\n0.263006 0.263006 0.709578 O\n0.735861 0.735861 0.735863 O\n0.263006 0.709578 0.263007 O\n0.709578 0.263006 0.263007 O\n",
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{
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"created_at": "2022-09-04T14:38:40.060141Z",
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"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n6.320741 0.046383 0.946476\n0.450286 6.304852 0.946476\n-0.054772 -0.051376 5.145036\nLi Fe Ge O\n2 2 4 12\ndirect\n0.268852 0.731148 0.250001 Li\n0.731149 0.268851 0.750002 Li\n0.912276 0.087723 0.250001 Fe\n0.087724 0.912276 0.750001 Fe\n0.399098 0.203690 0.294455 Ge\n0.796310 0.600901 0.205547 Ge\n0.600903 0.796309 0.705547 Ge\n0.203691 0.399097 0.794456 Ge\n0.643283 0.120681 0.124562 O\n0.565105 0.707017 0.400403 O\n0.356718 0.879317 0.875441 O\n0.120682 0.643282 0.624562 O\n0.189529 0.027038 0.383665 O\n0.707018 0.565104 0.900404 O\n0.810472 0.972961 0.616337 O\n0.027039 0.189528 0.883666 O\n0.292983 0.434895 0.099599 O\n0.972962 0.810471 0.116337 O\n0.434895 0.292982 0.599600 O\n0.879318 0.356716 0.375440 O\n",
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"formula_full": "Li2 Fe2 Ge4 O12",
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{
"id": "jvasp-119359",
"created_at": "2022-09-04T14:38:31.346874Z",
"updated_at": "2022-09-04T14:38:31.346902Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.823973 -0.000000 0.000000\n0.000000 4.795961 0.033863\n-0.000000 -0.004254 9.802235\nMn Fe P O\n1 3 4 16\ndirect\n-0.000000 0.073285 0.278631 Mn\n-0.000000 0.439412 0.773857 Fe\n0.500000 0.563422 0.224379 Fe\n0.500000 0.939750 0.724971 Fe\n0.500000 0.108464 0.409030 P\n0.500000 0.384716 0.909255 P\n-0.000000 0.613442 0.094922 P\n-0.000000 0.891569 0.588649 P\n0.793083 0.740555 0.660347 O\n0.500000 0.796075 0.383615 O\n0.500000 0.698232 0.880186 O\n0.207576 0.761668 0.166575 O\n0.792423 0.761668 0.166575 O\n-0.000000 0.657519 0.940623 O\n0.500000 0.330711 0.062796 O\n-0.000000 0.204302 0.615670 O\n0.292483 0.237441 0.836156 O\n-0.000000 0.295721 0.122576 O\n0.206916 0.740555 0.660347 O\n0.707877 0.258025 0.334830 O\n0.292123 0.258025 0.334830 O\n0.500000 0.169507 0.561499 O\n0.707517 0.237441 0.836156 O\n-0.000000 0.838504 0.433532 O\n",
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{
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"created_at": "2022-09-04T14:38:45.509075Z",
"updated_at": "2022-09-04T14:38:45.509102Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.778700 0.000311 -0.000032\n2.889117 4.892008 -1.668965\n0.000091 0.001266 10.009169\nLi Mn V O\n4 2 6 16\ndirect\n0.320251 0.359536 0.559925 Li\n0.820211 0.359535 0.059925 Li\n0.745697 0.508695 0.751444 Li\n0.245610 0.508695 0.251441 Li\n0.188609 0.622792 0.937137 Mn\n0.688603 0.622791 0.437136 Mn\n0.499341 0.001281 0.010198 V\n0.734438 0.001261 0.245195 V\n0.264373 0.001333 0.245250 V\n0.234308 0.001329 0.745239 V\n0.764312 0.001263 0.745207 V\n-0.000642 0.001281 0.510199 V\n0.120977 0.222210 0.626344 O\n0.338945 0.788252 0.375727 O\n0.838942 0.788301 0.875740 O\n0.872756 0.788303 0.375741 O\n0.372805 0.788254 0.875728 O\n0.620932 0.222232 0.126355 O\n0.156807 0.222212 0.126347 O\n0.620807 0.758407 0.126396 O\n0.388877 0.222240 0.358420 O\n0.888885 0.222238 0.858419 O\n0.892420 0.215209 0.369204 O\n0.392367 0.215209 0.869204 O\n0.605869 0.788265 0.642665 O\n0.120789 0.758407 0.626395 O\n0.656830 0.222233 0.626358 O\n0.105872 0.788265 0.142665 O\n",
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"volume": 282.9568851809831,
"volume_molar": 6.0857363984679935,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1822319886699506,
"spacegroup": 160
}
]
}