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{
"id": "jvasp-97900",
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"structure_string": "Ba4 U4 O14\n1.0\n7.111410 0.002247 -3.958554\n-4.680862 6.655809 -0.178988\n0.004887 -0.002247 8.138936\nBa U O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 -0.000000 0.500000 U\n0.500000 0.000000 0.500001 U\n0.636746 0.585228 0.813766 O\n0.715319 0.093767 0.809086 O\n0.159267 0.250000 0.409267 O\n0.771463 0.822981 0.186235 O\n0.363255 0.414772 0.186235 O\n0.715319 0.406234 0.121553 O\n0.284681 0.906233 0.190914 O\n0.771463 0.085228 0.448483 O\n0.228538 0.914772 0.551518 O\n0.228538 0.177019 0.813766 O\n0.636746 0.322981 0.551518 O\n0.840734 0.750000 0.590734 O\n0.363255 0.677020 0.448483 O\n0.284681 0.593767 0.878448 O\n",
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{
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"structure_string": "Na4 Mg2 Si2 O8\n1.0\n0.000000 5.293648 0.000975\n5.535386 0.000000 0.000000\n0.000000 -5.272587 -7.017876\nNa Mg Si O\n4 2 2 8\ndirect\n0.737581 0.329696 0.249670 Na\n0.485782 0.183288 0.494481 Na\n0.737581 0.670305 0.749671 Na\n0.485782 0.816712 0.994482 Na\n0.001101 0.184900 0.000206 Mg\n0.001101 0.815101 0.500206 Mg\n0.252751 0.313919 0.747666 Si\n0.252751 0.686082 0.247666 Si\n0.303965 0.789947 0.441191 O\n0.303965 0.210054 0.941191 O\n0.980007 0.843764 0.055852 O\n0.980007 0.156237 0.555852 O\n0.590452 0.288581 0.776676 O\n0.147840 0.602459 0.717808 O\n0.147840 0.397542 0.217807 O\n0.590452 0.711419 0.276676 O\n",
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{
"id": "jvasp-97896",
"created_at": "2022-09-04T14:35:55.492893Z",
"updated_at": "2022-09-04T14:35:55.492920Z",
"structure_string": "Ga2 H26 C8 N4\n1.0\n5.811723 -0.018060 1.734694\n1.296025 6.647275 1.038347\n-0.013930 0.069511 8.551755\nGa H C N\n2 26 8 4\ndirect\n0.443774 0.911468 0.872499 Ga\n0.556226 0.088533 0.127501 Ga\n0.130060 0.868043 0.202920 H\n0.349092 0.155600 0.547304 H\n0.181618 0.925110 0.877064 H\n0.655140 0.587169 0.531405 H\n0.314443 0.485204 0.937249 H\n0.001919 0.405069 0.364700 H\n0.134536 0.300446 0.969618 H\n0.604587 0.230567 0.408770 H\n0.030771 0.227102 0.226110 H\n0.685557 0.514797 0.062751 H\n0.865464 0.699555 0.030383 H\n0.699907 0.252318 0.657587 H\n0.986968 0.854314 0.563474 H\n0.869940 0.131958 0.797080 H\n0.650908 0.844401 0.452696 H\n0.281652 0.384849 0.767074 H\n0.013032 0.145687 0.436526 H\n0.718348 0.615152 0.232926 H\n0.969229 0.772898 0.773890 H\n0.395413 0.769434 0.591230 H\n0.265182 0.608269 0.194749 H\n0.344860 0.412831 0.468596 H\n0.300093 0.747683 0.342414 H\n0.734818 0.391732 0.805252 H\n0.818382 0.074891 0.122937 H\n0.998081 0.594932 0.635300 H\n0.286267 0.756820 0.215811 C\n0.587241 0.743344 0.564176 C\n0.296844 0.347523 0.894155 C\n0.703156 0.652478 0.105846 C\n0.913209 0.749135 0.668366 C\n0.713733 0.243181 0.784190 C\n0.086791 0.250866 0.331634 C\n0.412759 0.256657 0.435824 C\n0.499052 0.815185 0.097824 N\n0.661093 0.775724 0.703662 N\n0.338907 0.224277 0.296339 N\n0.500948 0.184816 0.902176 N\n",
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],
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"formula_full": "Ga2 H26 C8 N4",
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{
"id": "jvasp-97895",
"created_at": "2022-09-04T14:35:53.528149Z",
"updated_at": "2022-09-04T14:35:53.528169Z",
"structure_string": "Tc8 Br32\n1.0\n6.385551 0.000000 0.000000\n-0.000000 12.223724 0.000000\n0.000000 0.000000 14.864993\nTc Br\n8 32\ndirect\n0.405617 0.629871 0.178555 Tc\n0.594383 0.370129 0.821445 Tc\n0.905617 0.870128 0.821445 Tc\n0.594383 0.129871 0.321445 Tc\n0.405617 0.870128 0.678555 Tc\n0.094383 0.129871 0.178555 Tc\n0.905617 0.629871 0.321445 Tc\n0.094383 0.370129 0.678555 Tc\n0.442064 0.251815 0.431987 Br\n0.234234 0.988201 0.808902 Br\n0.557935 0.751815 0.068013 Br\n0.057936 0.748185 0.931987 Br\n0.746351 0.007297 0.431844 Br\n0.942064 0.251815 0.068013 Br\n0.734234 0.988201 0.691098 Br\n0.765766 0.488201 0.691098 Br\n0.576943 0.752589 0.808647 Br\n0.423057 0.247411 0.191353 Br\n0.765766 0.011798 0.191098 Br\n0.234234 0.511798 0.308902 Br\n0.253649 0.992702 0.568156 Br\n0.265766 0.011798 0.308902 Br\n0.253649 0.507297 0.068156 Br\n0.076943 0.752589 0.691353 Br\n0.442064 0.248185 0.931987 Br\n0.734234 0.511798 0.191098 Br\n0.746351 0.492702 0.931844 Br\n0.923057 0.252589 0.808647 Br\n0.942064 0.248185 0.568012 Br\n0.923057 0.247411 0.308647 Br\n0.246351 0.007297 0.068156 Br\n0.057936 0.751815 0.431987 Br\n0.246351 0.492702 0.568156 Br\n0.753649 0.507297 0.431844 Br\n0.076943 0.747410 0.191353 Br\n0.557935 0.748185 0.568012 Br\n0.753649 0.992702 0.931844 Br\n0.265766 0.488201 0.808902 Br\n0.576943 0.747410 0.308647 Br\n0.423057 0.252589 0.691353 Br\n",
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"elements": [
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"spacegroup": 61
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{
"id": "jvasp-97893",
"created_at": "2022-09-04T14:35:50.592006Z",
"updated_at": "2022-09-04T14:35:50.592031Z",
"structure_string": "Yb4 C6 N12\n1.0\n6.147548 0.167306 9.253861\n2.917609 5.413677 9.253861\n0.271754 0.167306 11.106414\nYb C N\n4 6 12\ndirect\n0.165249 0.165249 0.165249 Yb\n0.665248 0.665250 0.665248 Yb\n0.834750 0.834753 0.834750 Yb\n0.334751 0.334752 0.334751 Yb\n0.057844 0.750001 0.442155 C\n0.750000 0.442156 0.057844 C\n0.557845 0.942156 0.249999 C\n0.942154 0.250001 0.557844 C\n0.249999 0.557846 0.942154 C\n0.442154 0.057846 0.749999 C\n0.335036 0.570010 0.959126 N\n0.929991 0.164965 0.540872 N\n0.164962 0.540874 0.929991 N\n0.959126 0.335038 0.570007 N\n0.570008 0.959128 0.335036 N\n0.835037 0.459128 0.070007 N\n0.540873 0.929993 0.164962 N\n0.040872 0.664964 0.429991 N\n0.664963 0.429993 0.040872 N\n0.459126 0.070009 0.835036 N\n0.429991 0.040874 0.664963 N\n0.070008 0.835038 0.459127 N\n",
"nsites": 22,
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],
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{
"id": "jvasp-97892",
"created_at": "2022-09-04T14:35:49.085591Z",
"updated_at": "2022-09-04T14:35:49.085620Z",
"structure_string": "Tl20 Se12\n1.0\n8.553487 0.000000 -0.000000\n-0.000000 8.553487 -0.000000\n-0.000000 -0.000000 12.875290\nTl Se\n20 12\ndirect\n0.419634 0.878935 0.097310 Tl\n0.750000 0.750000 0.281763 Tl\n0.621066 0.419634 0.097310 Tl\n0.080367 0.621066 0.097310 Tl\n0.919634 0.378935 0.902690 Tl\n0.750000 0.750000 0.781804 Tl\n0.580367 0.121065 0.902690 Tl\n0.378948 0.919656 0.402682 Tl\n0.250000 0.250000 0.718237 Tl\n0.250000 0.250000 0.218196 Tl\n0.080344 0.878949 0.597318 Tl\n0.621052 0.080344 0.597318 Tl\n0.580345 0.378948 0.402682 Tl\n0.878949 0.419656 0.597318 Tl\n0.121065 0.919634 0.902690 Tl\n0.919656 0.121052 0.402682 Tl\n0.419656 0.621052 0.597318 Tl\n0.378935 0.580367 0.902690 Tl\n0.121052 0.580345 0.402682 Tl\n0.878935 0.080367 0.097310 Tl\n0.590176 0.409854 0.749997 Se\n0.090176 0.909854 0.250003 Se\n0.250000 0.250000 0.982338 Se\n0.250000 0.250000 0.482332 Se\n0.590147 0.090176 0.250003 Se\n0.750000 0.750000 0.517668 Se\n0.409854 0.909825 0.749997 Se\n0.750000 0.750000 0.017662 Se\n0.090146 0.590176 0.749997 Se\n0.909825 0.090146 0.749997 Se\n0.409825 0.590146 0.250003 Se\n0.909854 0.409825 0.250003 Se\n",
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{
"id": "jvasp-9789",
"created_at": "2022-09-04T14:36:46.189291Z",
"updated_at": "2022-09-04T14:36:46.189325Z",
"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
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{
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{
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"created_at": "2022-09-04T14:35:44.693902Z",
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"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n5.484948 -0.000020 0.974860\n2.476350 8.241645 1.984086\n-0.032781 0.020481 16.098799\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.239253 0.761568 0.831013 Bi\n0.831800 0.738435 0.668976 Bi\n0.495569 0.542237 0.329100 Bi\n0.760747 0.238433 0.168987 Bi\n0.168200 0.261566 0.331024 Bi\n0.947612 0.376694 0.830894 Bi\n0.633137 0.042244 0.829096 Bi\n0.366863 0.957756 0.170904 Bi\n0.504432 0.457764 0.670900 Bi\n0.155201 0.123311 0.669097 Bi\n0.052389 0.623307 0.169106 Bi\n0.844800 0.876690 0.330903 Bi\n0.340269 0.779994 0.498155 P\n0.659731 0.220006 0.501845 P\n0.618413 0.720010 0.001859 P\n0.381588 0.279990 0.998141 P\n0.712841 0.749999 0.250001 O\n0.328782 0.759950 0.595770 O\n0.287159 0.250002 0.749999 O\n0.212523 0.750000 0.250009 O\n0.385485 0.423213 0.237689 O\n0.101205 0.494921 0.383968 O\n0.046387 0.076771 0.262321 O\n0.664028 0.250312 0.968645 O\n0.883127 0.249644 0.531286 O\n0.898796 0.505079 0.616032 O\n0.749113 0.802432 0.046498 O\n0.953613 0.923229 0.737679 O\n0.116873 0.750357 0.468715 O\n0.543711 0.083655 0.258568 O\n0.787477 0.250000 0.749991 O\n0.456289 0.916345 0.741432 O\n0.335972 0.749689 0.031355 O\n0.885947 0.416339 0.241440 O\n0.597941 0.697517 0.453489 O\n0.684319 0.740084 0.904237 O\n0.671218 0.240050 0.404231 O\n0.114053 0.583661 0.758560 O\n0.980054 0.005103 0.116033 O\n0.250888 0.197568 0.953502 O\n0.315681 0.259917 0.095763 O\n0.614516 0.576788 0.762311 O\n0.019946 0.994897 0.883967 O\n0.402059 0.302483 0.546512 O\n0.692526 0.027377 0.535994 F\n0.744050 0.527361 0.035977 F\n0.255950 0.472639 0.964024 F\n0.307474 0.972624 0.464006 F\n",
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{
"id": "jvasp-97880",
"created_at": "2022-09-04T14:35:42.993152Z",
"updated_at": "2022-09-04T14:35:42.993184Z",
"structure_string": "Ca12 Te12 O36\n1.0\n5.725459 0.000000 0.000000\n0.000000 8.293594 -0.070276\n0.000000 0.156966 21.106276\nCa Te O\n12 12 36\ndirect\n0.227938 0.960772 0.941658 Ca\n0.166902 0.073031 0.777330 Ca\n0.647913 0.811071 0.817546 Ca\n0.147913 0.688929 0.682454 Ca\n0.666902 0.426969 0.722670 Ca\n0.833098 0.926969 0.222670 Ca\n0.727938 0.539228 0.558342 Ca\n0.333098 0.573031 0.277330 Ca\n0.272062 0.460772 0.441658 Ca\n0.852087 0.311071 0.317546 Ca\n0.772062 0.039228 0.058342 Ca\n0.352087 0.188929 0.182454 Ca\n0.758547 0.164765 0.490481 Te\n0.258547 0.335235 0.009519 Te\n0.730133 0.205716 0.877567 Te\n0.150722 0.569733 0.837181 Te\n0.230133 0.294284 0.622433 Te\n0.349278 0.069733 0.337181 Te\n0.849278 0.430267 0.162819 Te\n0.650722 0.930267 0.662819 Te\n0.241453 0.835235 0.509519 Te\n0.769868 0.705716 0.377566 Te\n0.741454 0.664765 0.990481 Te\n0.269867 0.794284 0.122433 Te\n0.356857 0.226633 0.701811 O\n0.507681 0.304576 0.510373 O\n0.856857 0.273367 0.798189 O\n0.577956 0.126116 0.275299 O\n0.596535 0.510603 0.374216 O\n0.903465 0.010604 0.874216 O\n0.096535 0.989396 0.125784 O\n0.946804 0.402484 0.645052 O\n0.053197 0.597516 0.354948 O\n0.234291 0.362427 0.097755 O\n0.422044 0.873884 0.724701 O\n0.992319 0.804575 0.010373 O\n0.242099 0.278226 0.360060 O\n0.980169 0.330803 0.499350 O\n0.922044 0.626116 0.775299 O\n0.112236 0.053356 0.275051 O\n0.403465 0.489397 0.625784 O\n0.765710 0.637573 0.902245 O\n0.734291 0.137573 0.402245 O\n0.492319 0.695424 0.489627 O\n0.446803 0.097517 0.854948 O\n0.143143 0.726633 0.201811 O\n0.887765 0.946644 0.724949 O\n0.612236 0.446644 0.224949 O\n0.553197 0.902483 0.145052 O\n0.757901 0.721774 0.639940 O\n0.480169 0.169197 0.000650 O\n0.519831 0.830803 0.999350 O\n0.019831 0.669197 0.500650 O\n0.077956 0.373884 0.224701 O\n0.257901 0.778226 0.860060 O\n0.742100 0.221774 0.139940 O\n0.387765 0.553356 0.775051 O\n0.643143 0.773367 0.298189 O\n0.265710 0.862427 0.597755 O\n0.007681 0.195425 0.989627 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-Te",
"density": 4.287859102419312,
"density_atomic": 0.05986309820633877,
"volume": 1002.2869146062129,
"volume_molar": 10.059854802774524,
"formula_full": "Ca12 Te12 O36",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.213049737333333,
"spacegroup": 14
},
{
"id": "jvasp-9788",
"created_at": "2022-09-04T14:37:11.995578Z",
"updated_at": "2022-09-04T14:37:11.995612Z",
"structure_string": "Na4 Zn2 Si2 O8\n1.0\n0.000000 5.292087 0.001584\n5.503005 0.000000 0.000000\n0.000000 -5.262404 -7.025551\nNa Zn Si O\n4 2 2 8\ndirect\n0.734961 0.677022 0.747096 Na\n0.484291 0.817131 0.992086 Na\n0.734961 0.322979 0.247096 Na\n0.484291 0.182870 0.492086 Na\n0.998173 0.812818 0.497647 Zn\n0.998174 0.187183 0.997647 Zn\n0.249483 0.686564 0.245285 Si\n0.249483 0.313437 0.745285 Si\n0.308053 0.208086 0.940475 O\n0.308053 0.791915 0.440475 O\n0.973450 0.159693 0.551982 O\n0.973449 0.840307 0.051982 O\n0.584799 0.291474 0.770921 O\n0.142697 0.397188 0.219009 O\n0.142697 0.602813 0.719009 O\n0.584799 0.708527 0.270921 O\n",
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"elements": [
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],
"chemical_system": "Na-O-Si-Zn",
"density": 3.303490643904984,
"density_atomic": 0.07821860896037332,
"volume": 204.55490340036386,
"volume_molar": 7.699115133907461,
"formula_full": "Na4 Zn2 Si2 O8",
"formula_reduced": "Na2ZnSiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "jvasp-97879",
"created_at": "2022-09-04T14:35:41.327949Z",
"updated_at": "2022-09-04T14:35:41.327979Z",
"structure_string": "Rb2 Na10 Be16 O22\n1.0\n6.457864 0.031670 0.077671\n3.154905 7.962608 4.104760\n-0.020299 0.046367 10.612109\nRb Na Be O\n2 10 16 22\ndirect\n0.751682 0.235332 0.061678 Rb\n0.248318 0.764668 0.938322 Rb\n0.749096 0.945441 0.973555 Na\n0.127773 0.860002 0.627967 Na\n0.741185 0.732834 0.539901 Na\n0.247729 0.553555 0.517846 Na\n0.909685 0.636830 0.857428 Na\n0.258815 0.267167 0.460099 Na\n0.090315 0.363171 0.142572 Na\n0.752270 0.446446 0.482153 Na\n0.872227 0.139999 0.372033 Na\n0.250903 0.054560 0.026445 Na\n0.505613 0.592378 0.746558 Be\n0.276360 0.386975 0.851882 Be\n0.039950 0.656231 0.215630 Be\n0.960050 0.343770 0.784370 Be\n0.093910 0.155204 0.701707 Be\n0.333023 0.718859 0.240433 Be\n0.218060 0.890409 0.355782 Be\n0.666976 0.281141 0.759567 Be\n0.614837 0.785037 0.272424 Be\n0.385163 0.214963 0.727575 Be\n0.781940 0.109591 0.644218 Be\n0.723640 0.613026 0.148118 Be\n0.446824 0.087830 0.275632 Be\n0.553176 0.912171 0.724368 Be\n0.906090 0.844797 0.298293 Be\n0.494387 0.407623 0.253442 Be\n0.516017 0.769336 0.137752 O\n0.564323 0.265636 0.623289 O\n0.711896 0.435693 0.208433 O\n0.694803 0.459509 0.720229 O\n0.305197 0.540491 0.279771 O\n0.930216 0.151887 0.823339 O\n0.785513 0.927336 0.716091 O\n0.068301 0.355392 0.914693 O\n0.288104 0.564308 0.791567 O\n0.931699 0.644609 0.085307 O\n0.638225 0.960853 0.243970 O\n0.530425 0.758686 0.718461 O\n0.877025 0.657368 0.335883 O\n0.122975 0.342633 0.664117 O\n0.361775 0.039148 0.756030 O\n0.018008 0.851303 0.428592 O\n0.469575 0.241315 0.281539 O\n0.069783 0.848113 0.176661 O\n0.483983 0.230665 0.862248 O\n0.435677 0.734364 0.376711 O\n0.214486 0.072665 0.283909 O\n0.981992 0.148698 0.571408 O\n",
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"formula_reduced": "RbNa5Be8O11",
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}
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}