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{
"id": "jvasp-22008",
"created_at": "2022-09-04T14:38:14.279552Z",
"updated_at": "2022-09-04T14:38:14.279571Z",
"structure_string": "Ba2 Yb1 Sb1 O6\n1.0\n5.208415 -0.000000 3.007079\n1.736138 4.910541 3.007079\n-0.000000 0.000000 6.014159\nYb Ba Sb O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.750000 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Sb\n0.235570 0.764430 0.764430 O\n0.235570 0.764430 0.235571 O\n0.764429 0.235570 0.764430 O\n0.235570 0.235570 0.764430 O\n0.764429 0.235570 0.235571 O\n0.764429 0.764430 0.235571 O\n",
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{
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"structure_string": "Li2 Mn2 Cu2 O8\n1.0\n5.717924 0.000306 0.000259\n-0.000620 5.837567 -0.001994\n-2.858778 -2.917500 4.173627\nLi Mn Cu O\n2 2 2 8\ndirect\n0.619882 0.869897 0.739766 Li\n0.380118 0.130106 0.260236 Li\n0.000000 0.500001 0.000001 Mn\n0.500000 0.500001 0.000001 Mn\n0.000000 0.500001 0.500001 Cu\n0.000000 0.000000 0.500000 Cu\n0.208256 0.726276 0.452557 O\n0.753257 0.284789 0.006530 O\n0.753299 0.721785 0.006582 O\n0.744297 0.726262 0.452556 O\n0.255703 0.273740 0.547446 O\n0.246744 0.715213 -0.006529 O\n0.246701 0.278218 0.993420 O\n0.791744 0.273726 0.547445 O\n",
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{
"id": "jvasp-109321",
"created_at": "2022-09-04T14:38:26.913581Z",
"updated_at": "2022-09-04T14:38:26.913605Z",
"structure_string": "Tm2 Re4 Si2 C2\n1.0\n5.812250 -0.010751 0.000000\n-4.490544 3.690174 0.000000\n0.000000 -0.000000 7.264250\nTm Re Si C\n2 4 2 2\ndirect\n0.542016 0.457984 0.250000 Tm\n0.457984 0.542016 0.750000 Tm\n0.827243 0.172757 0.060563 Re\n0.172757 0.827242 0.939437 Re\n0.172757 0.827242 0.560563 Re\n0.827243 0.172757 0.439437 Re\n0.264757 0.735242 0.250000 Si\n0.735243 0.264757 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.06432751038113038,
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"formula_full": "Tm2 Re4 Si2 C2",
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},
{
"id": "jvasp-119371",
"created_at": "2022-09-04T14:38:31.732327Z",
"updated_at": "2022-09-04T14:38:31.732353Z",
"structure_string": "Li6 Ti1 Ni7 O16\n1.0\n5.836828 -0.076095 2.649463\n1.583983 6.046062 1.552852\n0.010520 -0.055767 7.721437\nLi Ti Ni O\n6 1 7 16\ndirect\n0.175066 0.319666 0.440110 Li\n0.945642 0.548323 0.196191 Li\n0.559572 0.934147 0.312051 Li\n0.456958 0.048775 0.682226 Li\n0.055617 0.455040 0.806320 Li\n0.670862 0.824870 0.933157 Li\n0.006541 0.020977 0.000531 Ti\n0.374281 0.619699 0.873152 Ni\n0.748885 0.251430 0.752727 Ni\n0.119656 0.871076 0.627955 Ni\n0.505139 0.501192 0.497679 Ni\n0.874748 0.120608 0.376658 Ni\n0.247190 0.750573 0.255391 Ni\n0.615832 0.370464 0.128056 Ni\n0.793402 0.988951 0.660409 O\n0.051404 0.731589 0.889490 O\n0.433033 0.363860 0.755269 O\n0.445070 0.771282 0.593079 O\n0.830525 0.385401 0.465745 O\n0.928158 0.858531 0.264061 O\n0.082037 0.152108 0.724604 O\n0.677485 0.082748 0.034731 O\n0.550377 0.234600 0.392846 O\n0.567875 0.644972 0.238934 O\n0.954057 0.289102 0.087396 O\n0.193251 0.004965 0.371643 O\n0.289147 0.491480 0.160767 O\n0.688803 0.505866 0.869554 O\n0.183408 0.593031 0.531842 O\n0.339836 0.886369 0.959073 O\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.10968099270678038,
"volume": 273.5205003131361,
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"formula_full": "Li6 Ti1 Ni7 O16",
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{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
"nsites": 14,
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"density": 6.255510747463308,
"density_atomic": 0.06436987174393807,
"volume": 217.49305413706105,
"volume_molar": 9.355527045254872,
"formula_full": "Cu2 As2 Pb2 O8",
"formula_reduced": "CuAsPbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-25900",
"created_at": "2022-09-04T14:38:29.661430Z",
"updated_at": "2022-09-04T14:38:29.661445Z",
"structure_string": "Na2 Zr1 Cu2 S4\n1.0\n3.600924 -0.000000 -0.980848\n-0.707711 6.517183 -2.598173\n0.003214 0.002385 7.112143\nNa Zr Cu S\n2 1 2 4\ndirect\n0.137208 0.559610 0.274417 Na\n0.862790 0.440389 0.725582 Na\n0.000000 0.000000 0.000000 Zr\n0.679287 0.989006 0.358575 Cu\n0.320711 0.010992 0.641424 Cu\n0.204422 0.205949 0.408846 S\n0.795576 0.794050 0.591153 S\n0.509841 0.749968 0.019682 S\n0.490157 0.250031 0.980317 S\n",
"nsites": 9,
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"elements": [
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"density": 3.904451600751954,
"density_atomic": 0.053907891612591866,
"volume": 166.9514375497811,
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"formula_full": "Na2 Zr1 Cu2 S4",
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},
{
"id": "jvasp-46921",
"created_at": "2022-09-04T14:38:08.127356Z",
"updated_at": "2022-09-04T14:38:08.127384Z",
"structure_string": "Li4 Mn2 Ni2 O8\n1.0\n5.793512 -0.193142 0.051408\n0.159852 5.794526 0.051408\n-2.940713 -2.766850 4.035977\nLi Mn Ni O\n4 2 2 8\ndirect\n0.000000 0.500001 0.500001 Li\n0.500000 0.500001 0.500001 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500001 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.233693 0.766310 0.005997 O\n0.225120 0.230044 0.477579 O\n0.233691 0.766307 0.494005 O\n0.769957 0.774881 0.022423 O\n0.230044 0.225121 0.977579 O\n0.766309 0.233694 0.505997 O\n0.774880 0.769958 0.522423 O\n0.766307 0.233692 0.994005 O\n",
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"formula_full": "Li4 Mn2 Ni2 O8",
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},
{
"id": "jvasp-111900",
"created_at": "2022-09-04T14:38:27.965203Z",
"updated_at": "2022-09-04T14:38:27.965224Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215069 0.000000 0.000000\n-0.000000 6.405606 0.000000\n0.000000 0.000000 10.845082\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491560 0.250000 0.219143 Mn\n0.991560 0.750001 0.280857 Mn\n0.508441 0.750001 0.780857 Mn\n0.008440 0.250000 0.719143 Mn\n0.555965 0.250000 0.896130 As\n0.055965 0.750001 0.603869 As\n0.444035 0.750001 0.103869 As\n0.944035 0.250000 0.396130 As\n0.328923 0.750001 0.954110 O\n0.828923 0.250000 0.545889 O\n0.271690 0.250000 0.389447 O\n0.771690 0.750001 0.110553 O\n0.728310 0.750001 0.610553 O\n0.228310 0.250000 0.889447 O\n0.794774 0.458845 0.322579 O\n0.794774 0.041155 0.322579 O\n0.205226 0.958845 0.677421 O\n0.705226 0.041155 0.822579 O\n0.205226 0.541156 0.677421 O\n0.705226 0.458845 0.822579 O\n0.171077 0.750001 0.454110 O\n0.294774 0.958845 0.177421 O\n0.294774 0.541156 0.177421 O\n0.671077 0.250000 0.045890 O\n",
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"formula_full": "Na4 Mn4 As4 O16",
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"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:38:14.294938Z",
"updated_at": "2022-09-04T14:38:14.294958Z",
"structure_string": "Na4 Ga2 Ni2 F14\n1.0\n6.229914 -0.000000 3.535107\n2.145124 6.029702 3.476688\n-0.014883 -0.005197 7.283267\nNa Ga Ni F\n4 2 2 14\ndirect\n0.499999 0.500000 0.000001 Na\n0.000000 0.000000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500001 Na\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500001 Ga\n0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500001 Ni\n0.814955 0.945906 0.822643 F\n0.410727 0.318638 0.859909 F\n0.416496 0.945906 0.822643 F\n0.250000 0.888019 0.611981 F\n0.685044 0.677358 0.554095 F\n0.583503 0.054094 0.177359 F\n0.185044 0.054094 0.177359 F\n0.910727 0.359907 0.818640 F\n0.083503 0.677358 0.554094 F\n0.916496 0.322641 0.445907 F\n0.589272 0.681361 0.140093 F\n0.750000 0.111980 0.388021 F\n0.314956 0.322641 0.445907 F\n0.089273 0.640092 0.181362 F\n",
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{
"id": "jvasp-46867",
"created_at": "2022-09-04T14:38:08.602573Z",
"updated_at": "2022-09-04T14:38:08.602607Z",
"structure_string": "Li3 Ni4 O4 F3\n1.0\n-0.000000 -2.041725 -2.041725\n0.000000 2.041725 -2.041725\n14.875306 0.000000 2.041725\nLi Ni O F\n3 4 4 3\ndirect\n0.496469 0.496469 0.992939 Li\n0.360674 0.360674 0.721346 Li\n0.928570 0.928570 0.857143 Li\n0.070095 0.070095 0.140189 Ni\n0.641522 0.641522 0.283047 Ni\n0.215619 0.215619 0.431238 Ni\n0.787047 0.787047 0.574096 Ni\n0.569188 0.569188 0.138379 O\n0.141681 0.141681 0.283361 O\n0.715461 0.715461 0.430926 O\n0.287954 0.287954 0.575907 O\n0.994694 0.994694 0.989392 F\n0.862446 0.862446 0.724895 F\n0.428571 0.428571 0.857143 F\n",
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"elements": [
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"density": 5.042278193830692,
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"volume": 124.01962023312085,
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"formula_full": "Li3 Ni4 O4 F3",
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},
{
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"created_at": "2022-09-04T14:38:29.213306Z",
"updated_at": "2022-09-04T14:38:29.213327Z",
"structure_string": "Pr6 Cu2 Si2 S14\n1.0\n5.125786 -8.878121 -0.000000\n5.125786 8.878121 0.000000\n-0.000000 -0.000000 5.801734\nPr Cu Si S\n6 2 2 14\ndirect\n0.767462 0.124964 0.733025 Pr\n0.642498 0.767462 0.233025 Pr\n0.357503 0.232538 0.733025 Pr\n0.124964 0.357502 0.233025 Pr\n0.875037 0.642498 0.733025 Pr\n0.232539 0.875036 0.233025 Pr\n0.000000 0.000000 0.211056 Cu\n0.000000 0.000000 0.711056 Cu\n0.333333 0.666667 0.816840 Si\n0.666667 0.333333 0.316840 Si\n0.412551 0.524930 0.959172 S\n0.912499 0.747672 0.220117 S\n0.112379 0.587450 0.959172 S\n0.252329 0.164829 0.220117 S\n0.164829 0.912499 0.720117 S\n0.475070 0.887622 0.959172 S\n0.524930 0.112379 0.459172 S\n0.887622 0.412551 0.459172 S\n0.835172 0.087502 0.220117 S\n0.333333 0.666667 0.452428 S\n0.087502 0.252329 0.720117 S\n0.587450 0.475070 0.459172 S\n0.666667 0.333333 0.952428 S\n0.747672 0.835172 0.720117 S\n",
"nsites": 24,
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"volume": 528.0430600900314,
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"formula_full": "Pr6 Cu2 Si2 S14",
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{
"id": "jvasp-18060",
"created_at": "2022-09-04T14:38:14.306193Z",
"updated_at": "2022-09-04T14:38:14.306220Z",
"structure_string": "Ce2 P2 Ru2 O2\n1.0\n4.021147 0.000000 0.000000\n0.000000 4.021147 0.000000\n0.000000 0.000000 7.956631\nCe P Ru O\n2 2 2 2\ndirect\n0.500000 0.000000 0.848235 Ce\n0.000000 0.500000 0.151765 Ce\n0.000000 0.500000 0.649853 P\n0.500000 0.000000 0.350147 P\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
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],
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}
]
}