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{
"id": "jvasp-42243",
"created_at": "2022-09-04T14:35:58.197918Z",
"updated_at": "2022-09-04T14:35:58.197934Z",
"structure_string": "Li4 V2 P4 H2 O16\n1.0\n0.000000 4.839198 -0.001527\n8.021948 0.000000 0.000000\n0.000000 -1.848052 -7.298353\nLi V P H O\n4 2 4 2 16\ndirect\n0.371451 0.634205 0.909090 Li\n0.628550 0.134205 0.090910 Li\n0.860136 0.865062 0.409765 Li\n0.139865 0.365061 0.590235 Li\n0.749037 0.499939 0.253304 V\n0.250964 -0.000061 0.746696 V\n0.884430 0.844797 0.012287 P\n0.115570 0.344796 0.987713 P\n0.382768 0.651816 0.517632 P\n0.617232 0.151816 0.482368 P\n0.775092 0.489633 0.760385 H\n0.224908 0.989633 0.239615 H\n0.888570 0.322107 0.097813 O\n0.111431 0.822107 0.902187 O\n0.987238 0.437486 0.800727 O\n0.863718 0.041710 0.592468 O\n0.736663 0.322299 0.442063 O\n0.012762 0.937486 0.199273 O\n0.607199 0.675482 0.403270 O\n0.263338 0.822299 0.557937 O\n0.766849 0.677970 0.061082 O\n0.639806 0.957762 0.909541 O\n0.505551 0.559834 0.699912 O\n0.392801 0.175482 0.596730 O\n0.233152 0.177970 0.938918 O\n0.360195 0.457762 0.090459 O\n0.494450 0.059834 0.300088 O\n0.136283 0.541710 0.407532 O\n",
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"density_atomic": 0.09882008710914612,
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"volume_molar": 6.094045184708839,
"formula_full": "Li4 V2 P4 H2 O16",
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{
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"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n6.312638 3.890178 -0.578819\n-6.312638 3.890178 0.578819\n0.226929 0.000000 11.929482\nLi H C Br O\n2 40 16 2 8\ndirect\n0.934295 0.934294 0.750000 Li\n0.065706 0.065706 0.250000 Li\n0.877130 0.365015 0.415386 H\n0.365015 0.877130 0.084614 H\n0.183163 0.898765 0.575135 H\n0.898765 0.183163 0.924865 H\n0.816837 0.101236 0.424865 H\n0.101236 0.816837 0.075135 H\n0.227042 0.787981 0.873623 H\n0.787981 0.227042 0.626377 H\n0.772959 0.212019 0.126377 H\n0.372492 0.923912 0.755692 H\n0.923912 0.372492 0.744307 H\n0.627509 0.076089 0.244308 H\n0.076089 0.627509 0.255692 H\n0.282374 0.653476 0.771250 H\n0.653476 0.282374 0.728750 H\n0.717627 0.346524 0.228750 H\n0.346524 0.717627 0.271250 H\n0.634986 0.122870 0.915386 H\n0.122870 0.634986 0.584614 H\n0.212019 0.772958 0.373623 H\n0.430403 0.234867 0.527397 H\n0.234868 0.430403 0.972603 H\n0.864469 0.701757 0.463699 H\n0.701757 0.864469 0.036300 H\n0.135532 0.298243 0.536300 H\n0.298244 0.135532 0.963699 H\n0.757715 0.540331 0.585078 H\n0.540331 0.757714 0.914921 H\n0.459669 0.242286 0.085078 H\n0.556719 0.892706 0.593438 H\n0.242286 0.459669 0.414921 H\n0.569598 0.765133 0.472603 H\n0.443282 0.107294 0.406562 H\n0.107294 0.443282 0.093438 H\n0.495386 0.629930 0.606275 H\n0.629930 0.495386 0.893725 H\n0.504614 0.370070 0.393725 H\n0.370070 0.504614 0.106275 H\n0.892706 0.556719 0.906562 H\n0.765133 0.569598 0.027397 H\n0.926321 0.252089 0.393866 C\n0.252089 0.926321 0.106134 C\n0.248963 0.780466 0.784279 C\n0.219535 0.751038 0.284279 C\n0.751038 0.219535 0.215720 C\n0.747912 0.073680 0.893866 C\n0.780466 0.248963 0.715720 C\n0.073680 0.747912 0.606134 C\n0.134919 0.306276 0.443688 C\n0.407793 0.223948 0.435451 C\n0.776052 0.592207 0.935451 C\n0.592207 0.776052 0.564549 C\n0.306276 0.134919 0.056312 C\n0.693725 0.865082 0.943687 C\n0.865082 0.693725 0.556312 C\n0.223948 0.407793 0.064549 C\n0.729231 0.729231 0.250000 Br\n0.270770 0.270770 0.750000 Br\n0.937654 0.251086 0.274053 O\n0.801558 0.835094 0.595670 O\n0.835094 0.801558 0.904330 O\n0.198443 0.164907 0.404330 O\n0.164907 0.198443 0.095670 O\n0.062346 0.748914 0.725947 O\n0.748915 0.062346 0.774053 O\n0.251086 0.937654 0.225947 O\n",
"nsites": 68,
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"elements": [
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"H",
"C",
"Br",
"O"
],
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"density": 1.51127347133743,
"density_atomic": 0.11585642638142672,
"volume": 586.9333460720421,
"volume_molar": 5.1979341570347515,
"formula_full": "Li2 H40 C16 Br2 O8",
"formula_reduced": "LiH20C8BrO4",
"formula_anonymous": "ABC4D8E20",
"energy_above_hull": 4.16607847367647,
"spacegroup": 15
},
{
"id": "jvasp-95497",
"created_at": "2022-09-04T14:36:01.127151Z",
"updated_at": "2022-09-04T14:36:01.127172Z",
"structure_string": "Na2 Tb2 Mn2 W2 O12\n1.0\n5.307674 0.000000 -0.022787\n0.000000 5.449575 0.000000\n0.015067 0.000000 7.687482\nTb Na Mn W O\n2 2 2 2 12\ndirect\n0.736846 0.780054 0.499155 Tb\n0.263154 0.280054 0.500845 Tb\n0.755675 0.691216 0.998177 Na\n0.244325 0.191215 0.001823 Na\n0.247927 0.722740 0.751731 Mn\n0.752073 0.222740 0.248268 Mn\n0.240510 0.723018 0.231510 W\n0.759490 0.223017 0.768489 W\n0.050411 0.429046 0.780259 O\n0.045376 0.428215 0.218976 O\n0.316561 0.738634 -0.003870 O\n0.545601 0.509659 0.694634 O\n0.683438 0.238634 0.003870 O\n0.537795 0.514795 0.305211 O\n0.949589 0.929047 0.219740 O\n0.462205 0.014794 0.694788 O\n0.841554 0.198228 0.501331 O\n0.954624 0.928215 0.781023 O\n0.454399 0.009659 0.305365 O\n0.158446 0.698228 0.498669 O\n",
"nsites": 20,
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"elements": [
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"Na",
"Mn",
"W",
"O"
],
"chemical_system": "Mn-Na-O-Tb-W",
"density": 7.7171002596148695,
"density_atomic": 0.0899446539108133,
"volume": 222.3589633223945,
"volume_molar": 6.695384881875685,
"formula_full": "Na2 Tb2 Mn2 W2 O12",
"formula_reduced": "NaTbMnWO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 4
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{
"id": "jvasp-97684",
"created_at": "2022-09-04T14:35:51.702767Z",
"updated_at": "2022-09-04T14:35:51.702788Z",
"structure_string": "K8 Cr8 P8 O32 F8\n1.0\n6.343661 0.000000 0.000000\n0.000000 10.560044 0.000000\n0.000000 0.000000 12.748799\nK Cr P O F\n8 8 8 32 8\ndirect\n0.804154 0.192097 0.604725 K\n0.195846 0.692097 0.395276 K\n0.304154 0.692097 0.895276 K\n0.695846 0.192097 0.104724 K\n0.775056 0.945972 0.382145 K\n0.224944 0.445972 0.617855 K\n0.275056 0.445972 0.117855 K\n0.724944 0.945972 0.882145 K\n0.747311 0.499745 0.752697 Cr\n0.252689 -0.000255 0.247303 Cr\n0.000150 0.247999 0.886083 Cr\n0.500150 0.747998 0.613917 Cr\n0.499850 0.247999 0.386083 Cr\n0.247311 -0.000255 0.747303 Cr\n0.752689 0.499745 0.252697 Cr\n0.999850 0.747998 0.113917 Cr\n0.675105 0.498670 0.500004 P\n0.324895 0.998670 0.499997 P\n0.824895 0.498670 0.000003 P\n0.503392 0.748030 0.182144 P\n0.496608 0.248030 0.817856 P\n0.996608 0.748030 0.682144 P\n0.003392 0.248030 0.317856 P\n0.175105 0.998670 0.999997 P\n0.043410 0.861120 0.756672 O\n0.543410 0.361120 0.743328 O\n0.956590 0.361120 0.243328 O\n0.035865 0.877953 0.010158 O\n0.458014 0.134211 0.742508 O\n0.964135 0.377953 0.989842 O\n0.464135 0.877953 0.510158 O\n0.535865 0.377953 0.489842 O\n0.016937 0.110037 0.986952 O\n0.983063 0.610037 0.013048 O\n0.483063 0.110037 0.486952 O\n0.693484 0.775370 0.110035 O\n0.516937 0.610037 0.513048 O\n0.189769 0.717875 0.611566 O\n0.689769 0.217875 0.888435 O\n0.310231 0.717875 0.111566 O\n0.193485 0.275370 0.389965 O\n0.806515 0.775370 0.610035 O\n0.306515 0.275370 0.889965 O\n0.810231 0.217875 0.388435 O\n0.819935 0.518646 0.404258 O\n0.180065 0.018647 0.595742 O\n0.680065 0.518646 0.904258 O\n0.958014 0.634211 0.757492 O\n0.041986 0.134211 0.242508 O\n0.312916 0.982286 0.900604 O\n0.541986 0.634211 0.257492 O\n0.319935 0.018647 0.095742 O\n0.687084 0.482286 0.099396 O\n0.187084 0.982286 0.400604 O\n0.812916 0.482286 0.599397 O\n0.456590 0.861120 0.256672 O\n0.019197 0.119699 0.773079 F\n0.519197 0.619699 0.726921 F\n0.527924 0.373787 0.272444 F\n0.472075 0.873787 0.727556 F\n0.972075 0.373787 0.772444 F\n0.027925 0.873787 0.227556 F\n0.980803 0.619699 0.226921 F\n0.480803 0.119699 0.273079 F\n",
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"formula_full": "K8 Cr8 P8 O32 F8",
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"spacegroup": 33
},
{
"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",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09083378756801681,
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"volume_molar": 6.629846581582421,
"formula_full": "Zn1 Cu3 H6 Cl2 O6",
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{
"id": "jvasp-97420",
"created_at": "2022-09-04T14:36:04.990987Z",
"updated_at": "2022-09-04T14:36:04.991004Z",
"structure_string": "As2 C2 S6 N4 F22\n1.0\n5.673704 -0.132580 -0.519699\n-1.878526 7.079632 -0.897658\n0.353097 -0.362402 12.491954\nAs C S N F\n2 2 6 4 22\ndirect\n0.514396 0.776121 0.817783 As\n0.485603 0.223879 0.182216 As\n0.045868 0.744981 0.271492 C\n0.954132 0.255019 0.728507 C\n0.180876 0.747369 0.409718 S\n0.819124 0.252631 0.590281 S\n0.834086 0.832129 0.121305 S\n0.917180 0.417730 0.839273 S\n0.165913 0.167871 0.878695 S\n0.082820 0.582270 0.160726 S\n0.922379 0.861665 0.250725 N\n0.060059 0.339688 0.927707 N\n0.077620 0.138335 0.749274 N\n0.939940 0.660312 0.072292 N\n0.701359 0.257028 0.472635 F\n0.187819 0.966065 0.447668 F\n0.652009 0.781995 0.696759 F\n0.534254 0.477120 0.200426 F\n0.452281 0.814422 0.370529 F\n0.616497 0.230868 0.056892 F\n0.298641 0.742972 0.527365 F\n0.820505 0.473493 0.628400 F\n0.547718 0.185578 0.629470 F\n0.777966 0.255026 0.249958 F\n0.222033 0.744974 0.750041 F\n0.347991 0.218004 0.303240 F\n0.432028 0.970558 0.161644 F\n0.806679 0.811159 0.892190 F\n0.909646 0.678019 0.446734 F\n0.179494 0.526507 0.371600 F\n0.465745 0.522880 0.799574 F\n0.567971 0.029442 0.838355 F\n0.383503 0.769132 0.943108 F\n0.193320 0.188840 0.107809 F\n0.812180 0.033935 0.552331 F\n0.090353 0.321981 0.553265 F\n",
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"formula_full": "As2 C2 S6 N4 F22",
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},
{
"id": "jvasp-86028",
"created_at": "2022-09-04T14:35:55.053282Z",
"updated_at": "2022-09-04T14:35:55.053296Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.625996 0.004415 -0.028131\n-2.801138 4.921249 -2.130177\n-0.012009 -0.034161 7.322993\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637352 0.236832 0.317728 Cr\n0.362648 0.763167 0.682271 Cr\n-0.000000 0.000000 0.500000 Ag\n0.240293 0.491172 0.955825 H\n0.702637 0.436188 0.800283 H\n0.759707 0.508827 0.044174 H\n0.297363 0.563811 0.199716 H\n0.167464 0.918484 0.742633 O\n0.779266 0.580117 0.938710 O\n0.220734 0.419883 0.061289 O\n0.608466 0.298149 0.548874 O\n0.832536 0.081515 0.257366 O\n0.677765 0.966959 0.828916 O\n0.322235 0.033040 0.171083 O\n0.211288 0.475426 0.712300 O\n0.788712 0.524573 0.287699 O\n0.391534 0.701850 0.451125 O\n",
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"formula_full": "Sc1 Cr2 Ag1 H4 O10",
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{
"id": "jvasp-97868",
"created_at": "2022-09-04T14:36:07.842970Z",
"updated_at": "2022-09-04T14:36:07.842997Z",
"structure_string": "Ca4 As6 Pb6 Cl2 O24\n1.0\n10.290352 -0.000000 0.000000\n-5.145176 8.911707 -0.000000\n-0.000000 -0.000000 7.126711\nCa As Pb Cl O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.505421 Ca\n0.333333 0.666667 0.494579 Ca\n0.666667 0.333333 0.994579 Ca\n0.333333 0.666667 0.005421 Ca\n0.608570 0.030703 0.250000 As\n0.030703 0.422133 0.750000 As\n0.577866 0.608570 0.750000 As\n0.391430 0.969297 0.750000 As\n0.969296 0.577867 0.250000 As\n0.422133 0.391430 0.250000 As\n0.259130 0.021701 0.250000 Pb\n0.740870 0.978299 0.750000 Pb\n0.978298 0.237429 0.250000 Pb\n0.021701 0.762572 0.750000 Pb\n0.237429 0.259130 0.750000 Pb\n0.762571 0.740870 0.250000 Pb\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.844088 0.365992 0.750000 O\n0.908314 0.634162 0.442790 O\n0.616992 0.470829 0.250000 O\n0.365838 0.274152 0.057210 O\n0.478096 0.844089 0.250000 O\n0.853836 0.383008 0.250000 O\n0.091686 0.365838 0.942790 O\n0.274152 0.908315 0.557210 O\n0.634162 0.725848 0.557210 O\n0.155911 0.634008 0.250000 O\n0.634162 0.725848 0.942790 O\n0.725848 0.091686 0.057210 O\n0.383007 0.529172 0.750000 O\n0.146164 0.616993 0.750000 O\n0.634008 0.478097 0.750000 O\n0.274152 0.908315 0.942790 O\n0.091686 0.365838 0.557210 O\n0.470828 0.853836 0.750000 O\n0.908314 0.634162 0.057210 O\n0.725848 0.091686 0.442790 O\n0.529171 0.146164 0.250000 O\n0.365838 0.274152 0.442790 O\n0.365992 0.521904 0.250000 O\n0.521903 0.155912 0.750000 O\n",
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"elements": [
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"formula_full": "Ca4 As6 Pb6 Cl2 O24",
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{
"id": "jvasp-98262",
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