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{
"id": "jvasp-48424",
"created_at": "2022-09-04T14:35:49.896311Z",
"updated_at": "2022-09-04T14:35:49.896335Z",
"structure_string": "Li10 Co2 O6 F2\n1.0\n-1.829513 -4.537131 -4.249456\n-1.829513 4.537131 -4.249456\n3.709143 0.000000 -2.853797\nLi Co O F\n10 2 6 2\ndirect\n0.955718 0.555595 0.251813 Li\n0.465995 0.041112 0.742777 Li\n0.208889 0.784006 0.507225 Li\n0.784006 0.208889 0.507225 Li\n0.984513 0.984513 0.006456 Li\n0.041112 0.465995 0.742777 Li\n0.694406 0.294283 0.998190 Li\n0.555595 0.955718 0.251813 Li\n0.294283 0.694406 0.998190 Li\n0.265487 0.265487 0.243546 Li\n0.753631 0.753631 0.749092 Co\n0.496369 0.496369 0.500911 Co\n0.230386 0.523607 0.377825 O\n0.763624 0.486377 0.625001 O\n0.523607 0.230386 0.377825 O\n0.486377 0.763624 0.625001 O\n0.726393 0.019615 0.872176 O\n0.019615 0.726393 0.872176 O\n0.977132 0.272868 0.125001 F\n0.272868 0.977132 0.125001 F\n",
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{
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"updated_at": "2022-09-04T14:35:52.922613Z",
"structure_string": "Li1 In2 Cu1 Se4\n1.0\n5.895134 0.000000 -0.000000\n-0.000000 5.895134 -0.000000\n-2.947567 -2.947567 5.923107\nLi In Cu Se\n1 2 1 4\ndirect\n0.250000 0.749999 0.500000 Li\n0.500000 0.500000 0.000000 In\n0.749999 0.250000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.632486 0.104733 0.754536 Se\n0.122049 0.649802 0.754536 Se\n0.895267 0.877950 0.245465 Se\n0.350197 0.367513 0.245465 Se\n",
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"volume": 205.8433972208553,
"volume_molar": 15.495223907257293,
"formula_full": "Li1 In2 Cu1 Se4",
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{
"id": "jvasp-47967",
"created_at": "2022-09-04T14:35:53.061096Z",
"updated_at": "2022-09-04T14:35:53.061120Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.607225 -0.000000 -0.000000\n-2.303613 1.329991 5.307146\n2.303613 -3.989973 -0.000000\nLi V C O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.253978 0.761932 0.253977 C\n0.746024 0.238069 0.746022 C\n0.013845 0.240004 0.772034 O\n0.545875 0.759996 0.227965 O\n0.227966 0.759996 0.986155 O\n0.454126 0.240004 0.013845 O\n0.986157 0.759996 0.545874 O\n0.772036 0.240004 0.454125 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.1025013501029303,
"volume": 97.55969057927679,
"volume_molar": 5.875181891704507,
"formula_full": "Li1 V1 C2 O6",
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"spacegroup": 155
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{
"id": "jvasp-48185",
"created_at": "2022-09-04T14:35:48.068305Z",
"updated_at": "2022-09-04T14:35:48.068328Z",
"structure_string": "Li3 Mn8 O4 F12\n1.0\n2.073771 -2.786980 -5.292411\n8.370393 5.715257 -0.051731\n-0.000000 -3.193355 5.180752\nLi Mn O F\n3 8 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.798400 0.421758 0.610079 Li\n0.201600 0.578241 0.389921 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.255101 0.246842 0.501999 Mn\n0.255101 0.246842 -0.000056 Mn\n0.751219 0.281923 0.016571 Mn\n0.248781 0.718077 0.983429 Mn\n0.744899 0.753157 0.498001 Mn\n0.744899 0.753158 0.000056 Mn\n0.641872 0.887661 0.764766 O\n0.587372 0.868687 0.228030 O\n0.358128 0.112338 0.235234 O\n0.412628 0.131313 0.771970 O\n0.110725 0.865930 0.766142 F\n0.889275 0.134070 0.233858 F\n0.889275 0.134070 0.789488 F\n0.110812 0.361631 0.736221 F\n0.122758 0.378867 0.250813 F\n0.603542 0.372211 0.726255 F\n0.603541 0.372211 0.249497 F\n0.396458 0.627789 0.273744 F\n0.396459 0.627788 0.750503 F\n0.877241 0.621133 0.749187 F\n0.889188 0.638369 0.263779 F\n0.110725 0.865930 0.210512 F\n",
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"formula_full": "Li3 Mn8 O4 F12",
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{
"id": "jvasp-86225",
"created_at": "2022-09-04T14:36:04.860841Z",
"updated_at": "2022-09-04T14:36:04.860874Z",
"structure_string": "Tl2 Hg1 Ge1 Te4\n1.0\n6.754310 0.006613 -1.848122\n-3.932149 5.491717 -1.848122\n-0.003395 -0.006613 7.002589\nTl Hg Ge Te\n2 1 1 4\ndirect\n0.000001 0.500001 0.500001 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Ge\n0.953044 0.599299 0.000000 Te\n0.400701 0.400701 0.353747 Te\n0.046956 0.046956 0.646254 Te\n0.599299 0.953045 0.000001 Te\n",
"nsites": 8,
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"elements": [
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"Te"
],
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"density": 7.622431190597847,
"density_atomic": 0.030797373007643826,
"volume": 259.7624153857026,
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"formula_full": "Tl2 Hg1 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-98267",
"created_at": "2022-09-04T14:35:57.224855Z",
"updated_at": "2022-09-04T14:35:57.224872Z",
"structure_string": "Ti4 Fe2 P4 O20\n1.0\n6.404351 0.000000 -3.746255\n0.000000 7.385530 0.000000\n-0.062486 0.000000 7.470781\nTi Fe P O\n4 2 4 20\ndirect\n0.977573 0.273298 0.717060 Ti\n0.022426 0.726701 0.282940 Ti\n0.477574 0.226701 0.217060 Ti\n0.522425 0.773298 0.782940 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.748156 0.373425 -0.000840 P\n0.248156 0.126575 0.499159 P\n0.251844 0.626575 0.000841 P\n0.751844 0.873425 0.500841 P\n0.909324 -0.001564 0.680927 O\n0.845834 0.244763 0.908673 O\n0.920415 0.488551 0.175586 O\n0.590675 0.498436 0.819073 O\n0.272144 0.661831 0.496731 O\n0.579585 0.988551 0.324415 O\n0.864829 0.757373 0.418448 O\n0.227856 0.161831 0.003269 O\n0.345834 0.255237 0.408673 O\n0.409324 0.501564 0.180927 O\n0.079584 0.511449 0.824415 O\n0.772144 0.838169 0.996731 O\n0.654165 0.744763 0.591327 O\n0.090676 0.001564 0.319073 O\n0.135171 0.242627 0.581552 O\n0.727855 0.338169 0.503269 O\n0.635171 0.257373 0.081553 O\n0.364828 0.742627 0.918448 O\n0.154166 0.755237 0.091327 O\n0.420415 0.011449 0.675585 O\n",
"nsites": 30,
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"volume": 351.63553587961184,
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"formula_full": "Ti4 Fe2 P4 O20",
"formula_reduced": "Ti2Fe(PO5)2",
"formula_anonymous": "AB2C2D10",
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"spacegroup": 14
},
{
"id": "jvasp-48281",
"created_at": "2022-09-04T14:36:01.003487Z",
"updated_at": "2022-09-04T14:36:01.003508Z",
"structure_string": "Li4 Cr2 Si2 O8\n1.0\n0.000000 4.847260 -0.001012\n6.539081 0.000000 0.000000\n0.000000 -0.001169 -5.215879\nLi Cr Si O\n4 2 2 8\ndirect\n0.993316 0.247711 0.671663 Li\n0.493318 0.252288 0.328334 Li\n0.493318 0.747711 0.328334 Li\n0.993316 0.752288 0.671663 Li\n0.007757 0.000000 0.204800 Cr\n0.507754 0.500000 0.795199 Cr\n0.480162 0.000000 0.835185 Si\n0.980164 0.500000 0.164812 Si\n0.575207 0.000000 0.142596 O\n0.139680 0.000000 0.822304 O\n0.591277 0.209238 0.691055 O\n0.091280 0.290762 0.308945 O\n0.639681 0.500000 0.177695 O\n0.075204 0.500000 0.857403 O\n0.091280 0.709238 0.308945 O\n0.591277 0.790761 0.691055 O\n",
"nsites": 16,
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"density": 3.1731379774525035,
"density_atomic": 0.09677861934563362,
"volume": 165.32577245039894,
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"formula_full": "Li4 Cr2 Si2 O8",
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{
"id": "jvasp-91261",
"created_at": "2022-09-04T14:35:49.776405Z",
"updated_at": "2022-09-04T14:35:49.776425Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.743638 0.000000 0.000000\n-0.000000 6.109250 0.000000\n0.000000 0.000000 10.444246\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.500000 Li\n0.469965 0.750001 0.218985 Mn\n0.030034 0.750001 0.718986 Mn\n0.969966 0.250000 0.281014 Mn\n0.530035 0.250000 0.781015 Mn\n0.088449 0.250000 0.590923 P\n0.411550 0.250000 0.090924 P\n0.911551 0.750001 0.409077 P\n0.588450 0.750001 0.909076 P\n0.278363 0.047817 0.160972 O\n0.734905 0.250000 0.093836 O\n0.221638 0.452181 0.660972 O\n0.786254 0.750001 0.546623 O\n0.213746 0.250000 0.453378 O\n0.286255 0.250000 0.953378 O\n0.713746 0.750001 0.046623 O\n0.234903 0.750001 0.406165 O\n0.721637 0.952182 0.839028 O\n0.721637 0.547818 0.839028 O\n0.265096 0.750001 0.906164 O\n0.221638 0.047817 0.660972 O\n0.278363 0.452181 0.160972 O\n0.778362 0.547818 0.339028 O\n0.778362 0.952182 0.339028 O\n0.765097 0.250000 0.593837 O\n",
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],
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"formula_full": "Li4 Mn4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-108071",
"created_at": "2022-09-04T14:36:00.477832Z",
"updated_at": "2022-09-04T14:36:00.477856Z",
"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n3.702602 0.112792 -5.881257\n-0.213443 3.698165 -5.881257\n-0.103268 -0.112792 6.948941\nSr Nd Fe O\n1 1 1 4\ndirect\n0.643605 0.643605 0.000000 Sr\n0.357692 0.357692 0.000000 Nd\n0.000552 0.000552 0.000000 Fe\n0.833398 0.833398 0.000000 O\n0.177025 0.177025 0.000000 O\n0.993864 0.493865 0.499999 O\n0.493865 0.993865 0.500001 O\n",
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"volume": 90.54267955978531,
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},
{
"id": "jvasp-62279",
"created_at": "2022-09-04T14:36:04.531871Z",
"updated_at": "2022-09-04T14:36:04.531898Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.614935 -0.000000 0.000000\n-0.000000 5.400062 0.000000\n0.000000 0.000000 18.065201\nP Au Cl F\n4 4 4 12\ndirect\n0.493891 0.750000 0.352438 P\n0.993890 0.250000 0.147562 P\n0.506108 0.250000 0.647562 P\n0.006109 0.750000 0.852438 P\n0.349138 0.750000 0.468589 Au\n0.849137 0.250000 0.031411 Au\n0.650861 0.250000 0.531411 Au\n0.150862 0.750000 0.968589 Au\n0.872744 0.250000 0.417249 Cl\n0.372745 0.750000 0.082751 Cl\n0.127255 0.750000 0.582751 Cl\n0.627254 0.250000 0.917249 Cl\n0.384218 0.529100 0.303924 F\n0.820222 0.750000 0.329537 F\n0.320222 0.250000 0.170462 F\n0.179777 0.250000 0.670462 F\n0.679777 0.750000 0.829537 F\n0.384218 0.970899 0.303924 F\n0.884218 0.029100 0.196076 F\n0.615780 0.470899 0.696076 F\n0.115781 0.529100 0.803924 F\n0.615780 0.029100 0.696076 F\n0.115781 0.970899 0.803924 F\n0.884218 0.470899 0.196076 F\n",
"nsites": 24,
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"elements": [
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],
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"volume": 450.2017021586083,
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"formula_full": "P4 Au4 Cl4 F12",
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},
{
"id": "jvasp-88749",
"created_at": "2022-09-04T14:35:50.612561Z",
"updated_at": "2022-09-04T14:35:50.612588Z",
"structure_string": "Li2 Al2 Mo4 O16\n1.0\n6.231425 -0.018090 -2.356794\n-2.010816 6.781074 -0.054945\n0.015970 -0.053710 7.189055\nLi Al Mo O\n2 2 4 16\ndirect\n0.730039 0.553063 0.243474 Li\n0.269960 0.446937 0.756527 Li\n0.907736 0.099436 0.824004 Al\n0.092264 0.900563 0.175998 Al\n0.167181 0.423301 0.210601 Mo\n0.832819 0.576699 0.789401 Mo\n0.322732 0.966849 0.716472 Mo\n0.677268 0.033151 0.283530 Mo\n0.250603 0.425318 0.465641 O\n0.749397 0.574681 0.534361 O\n0.748271 0.040450 0.546356 O\n0.590794 0.484335 0.836585 O\n0.782308 0.275719 0.239427 O\n0.217691 0.724281 0.760574 O\n0.025063 0.624289 0.153752 O\n0.974937 0.375710 0.846250 O\n0.379329 0.946742 0.153060 O\n0.620671 0.053258 0.846942 O\n0.078163 0.153492 0.110806 O\n0.921837 0.846508 0.889196 O\n0.184806 0.131260 0.777606 O\n0.815194 0.868740 0.222396 O\n0.409206 0.515665 0.163417 O\n0.251729 0.959550 0.453646 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.871469199313102,
"density_atomic": 0.07907749518099945,
"volume": 303.4997497716223,
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"formula_full": "Li2 Al2 Mo4 O16",
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},
{
"id": "jvasp-93515",
"created_at": "2022-09-04T14:35:49.913319Z",
"updated_at": "2022-09-04T14:35:49.913345Z",
"structure_string": "Te2 Mo1 W1 Se2\n1.0\n3.440995 0.000000 0.000000\n-1.720497 2.980176 0.000074\n0.000000 0.000562 13.923132\nTe Mo W Se\n2 1 1 2\ndirect\n0.334250 0.668503 0.684612 Te\n0.334293 0.668588 0.417274 Te\n0.667599 0.335200 0.550943 Mo\n0.332399 0.664799 0.050926 W\n0.665745 0.331492 0.932893 Se\n0.665710 0.331419 0.168957 Se\n",
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],
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}
]
}