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{
"id": "jvasp-105934",
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{
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{
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"updated_at": "2022-09-04T14:38:51.186860Z",
"structure_string": "V6 H6 O18\n1.0\n5.137979 0.066769 0.084533\n1.211924 7.754378 -0.660559\n-0.163171 -0.777917 8.371552\nV H O\n6 6 18\ndirect\n0.484866 0.816149 0.441290 V\n0.583309 0.182277 0.998092 V\n0.588024 0.187157 0.607245 V\n0.485591 0.804700 0.045349 V\n0.967081 0.930561 0.259770 V\n0.110108 0.068436 0.785461 V\n0.889845 0.606100 0.624897 H\n-0.021709 0.416539 0.682628 H\n0.832913 0.568690 0.221066 H\n0.202013 0.497271 0.600850 H\n-0.056530 0.363141 0.115853 H\n0.154283 0.462768 0.219352 H\n0.446575 0.258681 0.815945 O\n0.613441 0.648298 0.904020 O\n0.450352 0.341260 0.514110 O\n0.458392 0.337176 0.144744 O\n0.623116 0.669696 0.543363 O\n0.930322 0.916938 0.755281 O\n0.135148 0.088382 0.285528 O\n0.636512 0.730319 0.233153 O\n0.350690 0.012189 0.610695 O\n0.907589 0.233366 0.666277 O\n0.908187 0.222957 0.966413 O\n0.167272 0.775057 0.389502 O\n0.715680 0.986468 0.107821 O\n-0.036108 0.451410 0.218911 O\n0.356137 0.000821 0.933876 O\n0.714657 0.994094 0.435056 O\n0.165722 0.770108 0.090983 O\n0.041074 0.533321 0.674471 O\n",
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},
{
"id": "jvasp-8617",
"created_at": "2022-09-04T14:37:15.484805Z",
"updated_at": "2022-09-04T14:37:15.484824Z",
"structure_string": "U1 Cr2 O6\n1.0\n2.408965 -4.172449 0.000000\n2.408965 4.172449 -0.000000\n0.000000 -0.000000 4.928782\nU Cr O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 U\n0.666666 0.333332 0.500000 Cr\n0.333332 0.666666 0.500000 Cr\n0.657594 0.657594 0.271457 O\n-0.000000 0.342404 0.271457 O\n0.342404 -0.000000 0.271457 O\n-0.000001 0.657595 0.728543 O\n0.342404 0.342404 0.728543 O\n0.657595 -0.000001 0.728543 O\n",
"nsites": 9,
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{
"id": "jvasp-12124",
"created_at": "2022-09-04T14:35:55.010112Z",
"updated_at": "2022-09-04T14:35:55.010127Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n6.323010 -0.000000 -0.000000\n-3.161505 5.475886 0.000000\n-0.000000 -0.000000 5.723304\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000001 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Cu\n0.800980 0.601960 0.174755 H\n0.601961 0.800980 0.825245 H\n0.199021 0.398040 0.825245 H\n0.800980 0.199021 0.174755 H\n0.199021 0.800980 0.825245 H\n0.398040 0.199021 0.174755 H\n0.333334 0.666667 0.121531 Cl\n0.666667 0.333333 0.878468 Cl\n0.822969 0.645937 0.342810 O\n0.645937 0.822969 0.657190 O\n0.822968 0.177032 0.342810 O\n0.354064 0.177032 0.342810 O\n0.177033 0.822969 0.657190 O\n0.177032 0.354064 0.657190 O\n",
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"formula_full": "Zn1 Cu3 H6 Cl2 O6",
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{
"id": "jvasp-69943",
"created_at": "2022-09-04T14:36:12.460905Z",
"updated_at": "2022-09-04T14:36:12.460931Z",
"structure_string": "Be2 Cu1 Pt1\n1.0\n2.850705 -0.000000 -0.000000\n-0.000000 2.850705 0.000000\n-0.000000 0.000000 5.419047\nBe Cu Pt\n2 1 1\ndirect\n0.000000 0.000000 0.014861 Be\n0.499999 0.499999 0.241308 Be\n0.000000 0.000000 0.448020 Cu\n0.499999 0.499999 0.795810 Pt\n",
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},
{
"id": "jvasp-115772",
"created_at": "2022-09-04T14:38:39.659136Z",
"updated_at": "2022-09-04T14:38:39.659157Z",
"structure_string": "Si1 C2\n1.0\n4.649210 0.000000 0.642543\n0.000000 2.952678 0.000000\n0.313651 0.000000 2.449407\nSi C\n1 2\ndirect\n0.466672 0.000000 0.133311 Si\n-0.104197 0.000000 -0.081422 C\n0.037525 0.000000 0.348112 C\n",
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},
{
"id": "jvasp-70492",
"created_at": "2022-09-04T14:36:08.422022Z",
"updated_at": "2022-09-04T14:36:08.422039Z",
"structure_string": "Be2 Cu1 Pt1\n1.0\n2.850756 -0.000000 0.000000\n-0.000000 2.850756 -0.000000\n0.000000 -0.000000 5.419035\nBe Cu Pt\n2 1 1\ndirect\n0.000000 0.000000 0.014859 Be\n0.500001 0.500001 0.241301 Be\n0.000000 0.000000 0.448022 Cu\n0.500001 0.500001 0.795818 Pt\n",
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},
{
"id": "jvasp-87305",
"created_at": "2022-09-04T14:35:49.384230Z",
"updated_at": "2022-09-04T14:35:49.384258Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.511450 -0.000000 0.000000\n0.000000 8.124339 0.000000\n0.000000 0.000000 19.671819\nMg Si O\n16 16 48\ndirect\n0.963118 0.558075 0.117967 Mg\n0.462895 0.942599 0.367871 Mg\n0.463118 0.441925 0.382033 Mg\n0.036882 0.441925 0.882034 Mg\n0.037105 0.942599 0.867871 Mg\n0.536882 0.558075 0.617967 Mg\n0.463118 0.941925 0.117967 Mg\n0.537105 0.057401 0.632129 Mg\n0.036882 0.941925 0.617967 Mg\n0.962895 0.557401 0.367871 Mg\n0.536882 0.058075 0.882034 Mg\n0.462895 0.442599 0.132129 Mg\n0.037105 0.442599 0.632129 Mg\n0.537105 0.557401 0.867871 Mg\n0.962895 0.057401 0.132129 Mg\n0.963118 0.058075 0.382033 Mg\n0.254703 0.649779 0.008438 Si\n0.750314 0.349816 0.241747 Si\n0.250314 0.650184 0.258253 Si\n0.245297 0.149779 0.991562 Si\n0.749686 0.849816 0.758253 Si\n0.745297 0.350221 0.991562 Si\n0.745297 0.850221 0.508438 Si\n0.249686 0.650184 0.758253 Si\n0.754703 0.850221 0.008438 Si\n0.750314 0.849816 0.258253 Si\n0.749686 0.349816 0.741747 Si\n0.754703 0.350221 0.491562 Si\n0.254703 0.149779 0.491562 Si\n0.245297 0.649779 0.508438 Si\n0.250314 0.150184 0.241747 Si\n0.249686 0.150184 0.741747 Si\n0.257323 0.485014 0.555126 O\n0.242677 0.985014 0.444874 O\n0.748386 0.880810 0.177403 O\n0.003673 0.257157 0.962008 O\n0.758468 0.014750 0.804922 O\n0.258468 0.985250 0.695078 O\n0.744398 0.382290 0.072328 O\n0.755602 0.382290 0.572328 O\n0.503673 0.742843 0.537993 O\n0.242677 0.485014 0.055126 O\n0.755602 0.882290 0.927672 O\n0.758468 0.514750 0.695078 O\n0.996326 0.742843 0.037993 O\n0.241532 0.985250 0.195078 O\n0.496327 0.257157 0.462007 O\n0.757323 0.014986 0.555126 O\n0.258468 0.485250 0.804922 O\n0.748386 0.380810 0.322597 O\n0.741532 0.014750 0.304922 O\n0.742677 0.014986 0.055126 O\n0.490177 0.259013 0.212142 O\n0.257323 0.985014 0.944874 O\n0.757323 0.514986 0.944874 O\n0.241532 0.485250 0.304922 O\n0.009823 0.759013 0.787858 O\n0.255602 0.617710 0.927672 O\n0.244398 0.617710 0.427672 O\n0.003673 0.757157 0.537993 O\n0.741532 0.514750 0.195078 O\n0.744398 0.882290 0.427672 O\n0.251614 0.619190 0.677403 O\n0.251614 0.119190 0.822597 O\n0.990177 0.240987 0.212142 O\n0.490177 0.759013 0.287858 O\n0.248386 0.619190 0.177403 O\n0.751614 0.880810 0.677403 O\n0.244398 0.117710 0.072328 O\n0.248386 0.119190 0.322597 O\n0.509823 0.240987 0.712142 O\n0.742677 0.514986 0.444874 O\n0.255602 0.117710 0.572328 O\n0.496327 0.757157 0.037993 O\n0.503673 0.242843 0.962008 O\n0.009823 0.259013 0.712142 O\n0.509823 0.740987 0.787858 O\n0.990177 0.740987 0.287858 O\n0.996326 0.242843 0.462007 O\n0.751614 0.380810 0.822597 O\n",
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],
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"volume": 880.8428396906909,
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{
"id": "jvasp-42645",
"created_at": "2022-09-04T14:36:10.799926Z",
"updated_at": "2022-09-04T14:36:10.799955Z",
"structure_string": "Li2 Co6 O2 F10\n1.0\n5.958807 -0.011053 -0.039958\n-0.247698 6.057440 -0.016483\n-0.189469 -0.268933 6.103568\nLi Co O F\n2 6 2 10\ndirect\n0.506637 0.499502 0.494190 Li\n0.995228 0.988763 0.986642 Li\n0.277347 0.100152 0.561497 Co\n0.928955 0.455041 0.756030 Co\n0.409743 0.727529 0.910160 Co\n0.562535 0.239062 0.103037 Co\n0.067621 0.577849 0.235722 Co\n0.750356 0.948974 0.426944 Co\n0.541295 0.169444 0.401756 O\n0.091017 0.668937 0.940179 O\n0.080573 0.934958 0.323017 F\n0.314563 0.087772 0.904843 F\n0.928030 0.102882 0.694735 F\n0.591937 0.440545 0.816628 F\n0.181147 0.419356 0.528770 F\n0.817359 0.616632 0.461550 F\n0.452168 0.800365 0.599008 F\n0.907563 0.289355 0.097727 F\n0.417697 0.540187 0.197677 F\n0.678227 0.892707 0.059892 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.444827647930938,
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"volume": 220.21731351743716,
"volume_molar": 6.630898298955287,
"formula_full": "Li2 Co6 O2 F10",
"formula_reduced": "LiCo3OF5",
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{
"id": "jvasp-1861",
"created_at": "2022-09-04T14:35:59.865260Z",
"updated_at": "2022-09-04T14:35:59.865284Z",
"structure_string": "Na1 Mn1 O2\n1.0\n2.778431 -0.000001 0.740020\n1.315453 2.862626 0.646941\n0.011771 0.002520 5.541017\nNa Mn O\n1 1 2\ndirect\n0.499999 0.500002 0.500000 Na\n-0.000004 0.000004 0.000002 Mn\n0.297289 0.197586 0.207834 O\n0.702712 0.802415 0.792166 O\n",
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},
{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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]
}