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{
"id": "jvasp-86788",
"created_at": "2022-09-04T14:36:16.433991Z",
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"structure_string": "Ba5 Ga5 Sn1\n1.0\n6.053782 0.000000 -0.000000\n-3.026891 5.242729 0.000000\n0.000000 0.000000 10.864982\nBa Ga Sn\n5 5 1\ndirect\n0.000000 0.000000 0.669366 Ba\n0.666667 0.333333 0.796946 Ba\n0.666667 0.333333 0.203054 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.000000 0.330633 Ba\n0.515881 0.484119 0.500000 Ga\n0.968237 0.484119 0.500000 Ga\n0.515881 0.031763 0.500000 Ga\n0.333333 0.666667 0.674905 Ga\n0.333333 0.666667 0.325095 Ga\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Hg4 As4 O16\n1.0\n9.936800 0.000000 0.000000\n-0.000000 3.867694 2.893039\n-0.000000 -0.656017 8.482150\nHg As O\n4 4 16\ndirect\n0.996197 0.183559 0.756617 Hg\n0.503803 0.183559 0.256617 Hg\n0.003803 0.816440 0.243384 Hg\n0.496197 0.816439 0.743384 Hg\n0.805418 0.511420 -0.040247 As\n0.694582 0.511420 0.459753 As\n0.194582 0.488579 0.040247 As\n0.305418 0.488579 0.540247 As\n0.868021 0.461012 0.457211 O\n0.631979 0.461011 0.957211 O\n0.343627 0.823340 0.322119 O\n0.156373 0.823340 0.822119 O\n0.656373 0.176658 0.677882 O\n0.843627 0.176658 0.177882 O\n0.382017 0.419967 0.739317 O\n0.356776 0.153804 0.527554 O\n0.617983 0.580032 0.260684 O\n0.882017 0.580031 0.760684 O\n0.368021 0.538987 0.042790 O\n0.143224 0.153805 0.027554 O\n0.643224 0.846194 0.472446 O\n0.856776 0.846194 -0.027554 O\n0.117983 0.419967 0.239317 O\n0.131979 0.538986 0.542790 O\n",
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{
"id": "jvasp-86186",
"created_at": "2022-09-04T14:36:10.014172Z",
"updated_at": "2022-09-04T14:36:10.014201Z",
"structure_string": "Ba5 Ga5 Sn1\n1.0\n6.053784 0.000000 -0.000000\n-3.026893 5.242731 0.000000\n0.000000 -0.000000 10.865561\nBa Ga Sn\n5 5 1\ndirect\n0.000000 0.000000 0.669370 Ba\n0.666667 0.333333 0.796949 Ba\n0.666667 0.333333 0.203051 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.000000 0.330630 Ba\n0.515876 0.484124 0.500000 Ga\n0.968248 0.484124 0.500000 Ga\n0.515875 0.031752 0.500000 Ga\n0.333333 0.666667 0.674916 Ga\n0.333333 0.666667 0.325084 Ga\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "jvasp-9592",
"created_at": "2022-09-04T14:37:32.674309Z",
"updated_at": "2022-09-04T14:37:32.674337Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n6.817070 -0.000000 3.935837\n2.272357 6.427195 3.935837\n-0.000000 -0.000000 7.871675\nTm Cd S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875001 0.875000 Cd\n0.741945 0.741946 0.741945 S\n0.258055 0.258055 0.725834 S\n0.258055 0.725835 0.258055 S\n0.725835 0.258055 0.258055 S\n0.741945 0.274166 0.741945 S\n0.274166 0.741946 0.741945 S\n0.258055 0.258055 0.258055 S\n0.741945 0.741946 0.274165 S\n",
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{
"id": "jvasp-52641",
"created_at": "2022-09-04T14:37:28.212442Z",
"updated_at": "2022-09-04T14:37:28.212472Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.093951 -5.358879 -0.000000\n3.093951 5.358879 0.000000\n-0.000000 0.000000 10.401111\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.131561 Sr\n0.666667 0.333333 0.648619 Sr\n0.333333 0.666667 0.643656 Er\n0.666667 0.333333 0.347268 Er\n0.161983 0.838017 0.436034 Al\n0.161983 0.323966 0.436034 Al\n0.676034 0.838017 0.436034 Al\n0.830469 0.169531 0.932938 Si\n0.830469 0.660939 0.932938 Si\n0.000000 0.000000 0.212034 Si\n0.000000 0.000000 0.706094 Si\n0.339061 0.169531 0.932938 Si\n0.491070 0.982140 0.495580 N\n0.853486 0.146514 0.775833 N\n0.017859 0.508930 0.495580 N\n0.853486 0.706973 0.775833 N\n0.700060 0.850029 0.261322 N\n0.149970 0.850029 0.261322 N\n0.293027 0.146514 0.775833 N\n0.149971 0.299940 0.261322 N\n0.000000 0.000000 0.014925 N\n0.000000 0.000000 0.531616 N\n0.491070 0.508930 0.495580 N\n0.525714 0.051429 0.981694 O\n0.948571 0.474286 0.981694 O\n0.525714 0.474286 0.981694 O\n",
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"elements": [
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"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
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{
"id": "jvasp-119455",
"created_at": "2022-09-04T14:38:49.739176Z",
"updated_at": "2022-09-04T14:38:49.739194Z",
"structure_string": "Rb2 Cr2 S4 O16\n1.0\n4.857921 -0.004745 -0.004504\n2.440056 8.176793 4.179740\n0.007246 -0.143693 8.607114\nRb Cr S O\n2 2 4 16\ndirect\n0.290420 0.500007 0.249989 Rb\n0.709584 0.499998 0.749961 Rb\n0.500016 -0.000004 0.500002 Cr\n-0.000013 -0.000001 0.000004 Cr\n0.588180 0.806735 0.914293 S\n0.105054 0.806703 0.414300 S\n0.411788 0.193264 0.085712 S\n0.894983 0.193294 0.585703 S\n0.617860 0.155529 0.566584 O\n0.304037 0.066379 0.071891 O\n0.061939 0.817188 0.235689 O\n0.620706 0.817172 0.735694 O\n0.129583 0.066466 0.571801 O\n0.726653 0.155544 0.066562 O\n0.870480 0.933533 0.428219 O\n0.877084 0.358388 0.460708 O\n0.382186 0.844469 0.433397 O\n0.695922 0.933627 0.928104 O\n0.379286 0.182818 0.264315 O\n0.264512 0.358329 0.960695 O\n0.122946 0.641611 0.539299 O\n0.735441 0.641673 0.039326 O\n0.273312 0.844461 -0.066561 O\n-0.061942 0.182812 0.764315 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Rb2 Cr2 S4 O16",
"formula_reduced": "RbCr(SO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 15
},
{
"id": "jvasp-28678",
"created_at": "2022-09-04T14:37:39.101424Z",
"updated_at": "2022-09-04T14:37:39.101450Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n3.283278 0.000000 0.000000\n-1.641639 2.843267 -0.000003\n0.000000 -0.000029 36.950825\nTe Mo W S\n2 2 2 6\ndirect\n0.333357 0.666714 0.709519 Te\n0.333354 0.666711 0.605441 Te\n0.333350 0.666699 0.093940 Mo\n0.666676 0.333353 0.657634 Mo\n0.333315 0.666630 0.469589 W\n0.666681 0.333361 0.281820 W\n0.333357 0.666715 0.323697 S\n0.666635 0.333268 0.052497 S\n0.666642 0.333283 0.427707 S\n0.666635 0.333269 0.135587 S\n0.666644 0.333287 0.511418 S\n0.333357 0.666715 0.239897 S\n",
"nsites": 12,
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"elements": [
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},
{
"id": "jvasp-50610",
"created_at": "2022-09-04T14:36:36.111893Z",
"updated_at": "2022-09-04T14:36:36.111924Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.178085 0.000000 0.000000\n0.000000 7.930359 0.000000\n0.000000 0.000000 8.400228\nLi Si Bi O\n4 4 4 16\ndirect\n0.969225 0.798870 0.084836 Li\n0.969225 0.298870 0.415164 Li\n0.469226 0.701131 0.584836 Li\n0.469226 0.201131 0.915164 Li\n0.987527 0.241940 0.068972 Si\n0.987527 0.741940 0.431028 Si\n0.487527 0.258060 0.568972 Si\n0.487527 0.758060 0.931028 Si\n0.958658 0.510511 0.747763 Bi\n0.958658 0.010511 0.752237 Bi\n0.458659 0.989490 0.247763 Bi\n0.458659 0.489489 0.252237 Bi\n0.597923 0.953457 0.920829 O\n0.292680 0.716472 0.784080 O\n0.292680 0.216472 0.715920 O\n0.597923 0.453457 0.579172 O\n0.746754 0.135212 0.555781 O\n0.830567 0.759081 0.603658 O\n0.330568 0.240919 0.396342 O\n0.246754 0.364788 0.055780 O\n0.097923 0.546543 0.420829 O\n0.792680 0.783528 0.284080 O\n0.792680 0.283528 0.215920 O\n0.097923 0.046543 0.079171 O\n0.746754 0.635212 0.944220 O\n0.330568 0.740919 0.103658 O\n0.246754 0.864789 0.444220 O\n0.830567 0.259081 0.896342 O\n",
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"formula_full": "Li4 Si4 Bi4 O16",
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"spacegroup": 33
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{
"id": "jvasp-100472",
"created_at": "2022-09-04T14:36:33.721191Z",
"updated_at": "2022-09-04T14:36:33.721212Z",
"structure_string": "K2 Na1 Y1 Br6\n1.0\n6.817440 0.000000 3.936051\n2.272480 6.427544 3.936051\n-0.000000 0.000000 7.872102\nK Na Y Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.752202 0.247798 0.247798 Br\n0.247798 0.247798 0.752201 Br\n0.247799 0.752201 0.752202 Br\n0.247799 0.752201 0.247798 Br\n0.752202 0.247798 0.752201 Br\n0.752202 0.752201 0.247798 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.028989645498558283,
"volume": 344.9507514846058,
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"formula_full": "K2 Na1 Y1 Br6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-35954",
"created_at": "2022-09-04T14:38:18.561356Z",
"updated_at": "2022-09-04T14:38:18.561407Z",
"structure_string": "Y4 Mg2 S8\n1.0\n0.000000 5.566515 5.566515\n5.566523 -0.000000 5.566515\n5.566523 5.566515 -0.000000\nY Mg S\n4 2 8\ndirect\n0.624999 0.125000 0.625000 Y\n0.624999 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.624999 0.625000 0.625000 Y\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379312 0.379317 0.379317 S\n0.862051 0.379317 0.379317 S\n0.379317 0.862052 0.379312 S\n0.379317 0.379312 0.862052 S\n0.870682 0.870687 0.387948 S\n0.870682 0.387948 0.870687 S\n0.387947 0.870682 0.870682 S\n0.870687 0.870682 0.870682 S\n",
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"volume": 344.9695569271952,
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"formula_full": "Y4 Mg2 S8",
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"spacegroup": 227
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{
"id": "jvasp-112192",
"created_at": "2022-09-04T14:38:44.727054Z",
"updated_at": "2022-09-04T14:38:44.727078Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.177594 -0.006561 -0.646738\n-0.536071 7.620613 -0.907912\n-0.186629 0.055463 10.859189\nH Pb C O\n16 2 12 8\ndirect\n0.238114 0.833347 0.680568 H\n0.579802 0.132656 0.284461 H\n0.545926 0.631142 0.302259 H\n0.526361 0.348949 0.339924 H\n0.533794 0.858980 0.337149 H\n0.098023 0.883333 0.455448 H\n0.135648 0.156289 0.413352 H\n0.131861 0.657802 0.411628 H\n0.107387 0.381608 0.459014 H\n0.652183 0.806704 0.571203 H\n0.676678 0.082884 0.523828 H\n0.685998 0.581172 0.527374 H\n0.257718 0.115525 0.642910 H\n0.250246 0.605511 0.645657 H\n0.204308 0.331821 0.698372 H\n0.648448 0.308205 0.569497 H\n0.149884 0.489056 0.015275 Pb\n0.634025 0.975463 0.967563 Pb\n0.711514 0.260852 0.317838 C\n0.833216 0.330007 0.208420 C\n0.809042 0.787740 0.198156 C\n0.966431 0.254263 0.434985 C\n0.961680 0.754468 0.433944 C\n0.695847 0.754880 0.319062 C\n0.975022 0.676721 0.784661 C\n0.822351 0.710034 0.548879 C\n0.072578 0.203628 0.665001 C\n0.088194 0.709607 0.663757 C\n0.950903 0.134489 0.774430 C\n0.817648 0.210225 0.547858 C\n0.675286 0.687343 0.094802 O\n0.774474 0.550900 0.787887 O\n0.696454 0.032523 0.754026 O\n0.108771 0.777106 0.888018 O\n0.115539 0.173531 0.887314 O\n0.009624 0.913542 0.194925 O\n0.087642 0.431995 0.228840 O\n0.668626 0.290967 0.095528 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Pb",
"density": 3.382146615316522,
"density_atomic": 0.11015075626009942,
"volume": 344.98174402244183,
"volume_molar": 5.467180584561667,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
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{
"id": "jvasp-85534",
"created_at": "2022-09-04T14:35:46.694978Z",
"updated_at": "2022-09-04T14:35:46.695005Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256782 0.000057 1.001664\n1.175193 8.154535 4.553146\n-0.068603 -0.168781 9.838541\nPb Se Br\n4 1 6\ndirect\n0.004763 -0.005843 -0.008378 Pb\n0.257282 0.499335 0.981038 Pb\n0.495642 0.533861 0.470032 Pb\n0.765441 0.010708 0.453529 Pb\n0.968955 0.747067 0.310186 Se\n0.359720 0.119184 0.156534 Br\n0.632567 0.819819 0.910330 Br\n0.120845 0.176384 0.576974 Br\n0.888207 0.401980 0.816746 Br\n0.301946 0.762737 0.628534 Br\n0.682066 0.401050 0.229834 Br\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Br-Pb-Se",
"density": 6.67386188053753,
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"volume": 345.14847112432693,
"volume_molar": 18.895751601904475,
"formula_full": "Pb4 Se1 Br6",
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"formula_anonymous": "AB4C6",
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"spacegroup": 8
}
]
}