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"results": [
{
"id": "jvasp-22824",
"created_at": "2022-09-04T14:37:34.128316Z",
"updated_at": "2022-09-04T14:37:34.128343Z",
"structure_string": "Sm6 Si12 N22\n1.0\n10.059069 -0.000000 -0.000000\n-0.000000 10.059069 0.000000\n-0.000000 -0.000000 4.887237\nSm Si N\n6 12 22\ndirect\n0.500000 0.500000 0.983002 Sm\n0.000000 0.000000 0.983002 Sm\n0.817902 0.317902 0.998498 Sm\n0.317902 0.182098 0.998498 Sm\n0.682098 0.817902 0.998498 Sm\n0.182098 0.682098 0.998498 Sm\n0.078887 0.208975 0.531875 Si\n0.208975 0.921113 0.531875 Si\n0.791025 0.078887 0.531875 Si\n0.921113 0.791025 0.531875 Si\n0.421113 0.708975 0.531875 Si\n0.578887 0.291025 0.531875 Si\n0.708975 0.578887 0.531875 Si\n0.618036 0.118036 0.042981 Si\n0.118036 0.381964 0.042981 Si\n0.881964 0.618036 0.042981 Si\n0.381964 0.881964 0.042981 Si\n0.291025 0.421113 0.531875 Si\n0.773602 0.077493 0.177643 N\n0.080000 0.819629 0.649118 N\n0.180371 0.080000 0.649118 N\n0.680371 0.420000 0.649118 N\n0.319629 0.580000 0.649118 N\n0.420000 0.319629 0.649118 N\n0.580000 0.680371 0.649118 N\n0.077493 0.226398 0.177643 N\n0.226398 0.922507 0.177643 N\n0.922507 0.773602 0.177643 N\n0.000000 0.500000 0.077061 N\n0.422507 0.726398 0.177643 N\n0.273602 0.422507 0.177643 N\n0.726398 0.577493 0.177643 N\n0.652179 0.152179 0.695489 N\n0.152179 0.347821 0.695489 N\n0.847821 0.652179 0.695489 N\n0.347821 0.847821 0.695489 N\n0.920001 0.180371 0.649118 N\n0.500000 0.000000 0.077061 N\n0.577493 0.273602 0.177643 N\n0.819629 0.920001 0.649118 N\n",
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{
"id": "jvasp-85754",
"created_at": "2022-09-04T14:35:59.260376Z",
"updated_at": "2022-09-04T14:35:59.260400Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.272476 -0.022876 1.496909\n0.875423 8.128366 0.501073\n0.222430 -0.055909 9.742015\nAl Se Cl\n2 2 14\ndirect\n0.184324 0.974619 0.513887 Al\n0.477045 0.406389 0.943675 Al\n0.867265 0.370227 0.306571 Se\n0.010804 0.003867 0.979345 Se\n0.656414 0.175800 0.870384 Cl\n0.777243 0.010026 0.192949 Cl\n0.289796 0.892143 0.052742 Cl\n0.933643 0.781172 0.894718 Cl\n-0.067915 0.516550 0.724047 Cl\n-0.025140 0.597589 0.341519 Cl\n0.480441 0.588809 0.772898 Cl\n0.553239 0.509994 0.120135 Cl\n0.626870 0.336042 0.499296 Cl\n0.258423 0.171159 0.349676 Cl\n0.396792 0.762875 0.434464 Cl\n0.853673 0.937087 0.551681 Cl\n0.136913 0.356084 0.012860 Cl\n0.266971 0.069766 0.697356 Cl\n",
"nsites": 18,
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"elements": [
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"Se",
"Cl"
],
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"density": 2.379265597957339,
"density_atomic": 0.03641623411057772,
"volume": 494.285047304537,
"volume_molar": 16.536967391284335,
"formula_full": "Al2 Se2 Cl14",
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{
"id": "jvasp-117560",
"created_at": "2022-09-04T14:38:51.698867Z",
"updated_at": "2022-09-04T14:38:51.698889Z",
"structure_string": "Ba1 Se1 Cl1\n1.0\n7.620151 -0.000000 0.000000\n-0.000000 7.620151 0.000000\n-0.000000 -0.000000 8.511984\nBa Se Cl\n1 1 1\ndirect\n0.000000 0.000000 -0.005524 Ba\n0.000000 0.000000 0.663939 Se\n0.000000 0.000000 0.325266 Cl\n",
"nsites": 3,
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"volume": 494.26283208174186,
"volume_molar": 99.21734490774978,
"formula_full": "Ba1 Se1 Cl1",
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"spacegroup": 99
},
{
"id": "jvasp-101795",
"created_at": "2022-09-04T14:36:38.047886Z",
"updated_at": "2022-09-04T14:36:38.047915Z",
"structure_string": "H12 C24 S6\n1.0\n6.550367 0.208018 -1.240865\n-0.164483 7.890542 -0.250367\n0.166993 -0.074089 9.526559\nH C S\n12 24 6\ndirect\n0.212146 0.078904 0.965222 H\n0.954731 0.302004 0.900291 H\n0.848753 0.068494 0.037941 H\n0.348754 0.068494 0.537942 H\n0.588054 0.287720 0.972398 H\n0.088056 0.287721 0.472398 H\n0.454731 0.302004 0.400292 H\n0.255168 0.552031 0.630268 H\n0.812899 0.790604 0.962763 H\n0.312900 0.790605 0.462764 H\n0.712147 0.078905 0.465222 H\n0.755168 0.552031 0.130269 H\n0.004775 0.313155 0.683155 C\n0.504774 0.313154 0.183155 C\n0.977058 0.942301 0.295393 C\n0.477058 0.942300 0.795394 C\n0.856850 0.452075 0.643054 C\n0.183487 0.120793 0.856014 C\n0.683488 0.120794 0.356014 C\n0.038198 0.247704 0.820097 C\n0.538198 0.247705 0.320097 C\n0.800604 0.055948 0.255540 C\n0.356849 0.452074 0.143054 C\n0.300604 0.055947 0.755540 C\n0.261128 0.118313 0.617057 C\n0.115987 0.243218 0.580903 C\n0.163998 0.746827 0.475840 C\n0.663997 0.746826 0.975840 C\n0.615985 0.243217 0.080902 C\n0.632652 0.617027 0.063403 C\n0.927524 0.580218 0.559712 C\n0.132653 0.617028 0.563403 C\n0.984144 0.816006 0.402621 C\n0.484143 0.816005 0.902621 C\n0.761127 0.118313 0.117057 C\n0.427523 0.580218 0.059712 C\n0.630737 0.457144 0.693259 S\n0.773011 0.715359 0.447629 S\n0.273009 0.715358 0.947629 S\n0.183056 0.963987 0.220609 S\n0.683057 0.963986 0.720609 S\n0.130736 0.457144 0.193260 S\n",
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"volume": 494.20488891880916,
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},
{
"id": "jvasp-112970",
"created_at": "2022-09-04T14:38:46.030627Z",
"updated_at": "2022-09-04T14:38:46.030654Z",
"structure_string": "Ba4 Ge4 Pb4 O16\n1.0\n6.265355 -0.000000 0.000000\n0.000000 7.647312 0.000000\n-0.000000 -0.000000 10.313548\nBa Ge Pb O\n4 4 4 16\ndirect\n0.475465 0.750153 0.788909 Ba\n0.975465 0.749847 0.211091 Ba\n0.024535 0.249847 0.288909 Ba\n0.524536 0.250153 0.711091 Ba\n0.518635 0.960169 0.089339 Ge\n0.018635 0.539831 0.910661 Ge\n0.981366 0.039831 0.589339 Ge\n0.481366 0.460169 0.410661 Ge\n0.565714 0.443016 0.091020 Pb\n0.065714 0.056983 0.908980 Pb\n0.934287 0.556983 0.591020 Pb\n0.434287 0.943016 0.408980 Pb\n0.798346 0.514919 0.801196 O\n0.298345 0.985081 0.198804 O\n0.410803 0.237870 0.447529 O\n0.910803 0.262130 0.552472 O\n0.089198 0.762130 0.947529 O\n0.589198 0.737869 0.052471 O\n0.256156 0.552630 0.334603 O\n0.937466 0.442197 0.060619 O\n0.243844 0.447370 0.834603 O\n0.743845 0.052630 0.165397 O\n0.562535 0.557803 0.560620 O\n0.062535 0.942197 0.439381 O\n0.201655 0.014919 0.698804 O\n0.437465 0.057803 0.939381 O\n0.756157 0.947369 0.665397 O\n0.701655 0.485081 0.301196 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.056662462481382535,
"volume": 494.15430911072565,
"volume_molar": 10.628095737947644,
"formula_full": "Ba4 Ge4 Pb4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-49228",
"created_at": "2022-09-04T14:38:36.195165Z",
"updated_at": "2022-09-04T14:38:36.195191Z",
"structure_string": "Tb8 Se12\n1.0\n4.031983 -0.000000 0.000000\n0.000000 10.972406 0.000000\n0.000000 0.000000 11.169463\nTb Se\n8 12\ndirect\n0.250000 0.187370 0.486804 Tb\n0.749999 0.812630 0.513196 Tb\n0.749999 0.687370 0.013196 Tb\n0.250000 0.312630 0.986803 Tb\n0.250000 0.998605 0.806006 Tb\n0.749999 0.001395 0.193994 Tb\n0.749999 0.498605 0.693994 Tb\n0.250000 0.501396 0.306006 Tb\n0.749999 0.443762 0.118994 Se\n0.250000 0.556238 0.881006 Se\n0.250000 0.874595 0.044888 Se\n0.749999 0.125405 0.955111 Se\n0.749999 0.374595 0.455112 Se\n0.749999 0.696825 0.273447 Se\n0.250000 0.196825 0.226553 Se\n0.749999 0.803175 0.773447 Se\n0.749999 0.056238 0.618993 Se\n0.250000 0.303175 0.726553 Se\n0.250000 0.625405 0.544888 Se\n0.250000 0.943762 0.381006 Se\n",
"nsites": 20,
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"elements": [
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"density": 7.456558595958803,
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"formula_full": "Tb8 Se12",
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"spacegroup": 62
},
{
"id": "jvasp-88151",
"created_at": "2022-09-04T14:37:51.722585Z",
"updated_at": "2022-09-04T14:37:51.722608Z",
"structure_string": "K2 La2 Si2 C8 N16\n1.0\n6.869264 0.000000 0.000000\n0.000000 7.447070 0.000000\n0.000000 0.000000 9.658755\nK La Si C N\n2 2 2 8 16\ndirect\n0.922390 0.000000 0.000000 K\n0.077609 0.500000 0.500000 K\n0.259364 0.000000 0.500000 La\n0.740635 0.500000 0.000000 La\n0.752573 0.000000 0.500000 Si\n0.247426 0.500000 0.000000 Si\n0.631973 0.170268 0.730313 C\n0.631973 0.829732 0.269687 C\n0.876933 0.216653 0.299761 C\n0.123067 0.283347 0.799761 C\n0.368027 0.329732 0.230313 C\n0.368027 0.670268 0.769687 C\n0.876933 0.783347 0.700239 C\n0.123067 0.716654 0.200239 C\n0.593310 0.102512 0.612756 N\n0.593310 0.897488 0.387243 N\n0.406690 0.397488 0.112757 N\n0.086560 0.359216 0.914574 N\n0.850252 0.709458 0.808103 N\n0.850252 0.290542 0.191897 N\n0.149747 0.209458 0.691896 N\n0.913439 0.140784 0.414574 N\n0.334745 0.732880 0.658349 N\n0.334745 0.267120 0.341651 N\n0.149747 0.790542 0.308103 N\n0.665254 0.767120 0.158349 N\n0.665254 0.232880 0.841651 N\n0.406690 0.602512 0.887243 N\n0.086560 0.640784 0.085426 N\n0.913439 0.859216 0.585425 N\n",
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"formula_full": "K2 La2 Si2 C8 N16",
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{
"id": "jvasp-95206",
"created_at": "2022-09-04T14:35:47.079599Z",
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"structure_string": "Na6 Li6 S6 O24\n1.0\n7.596430 -0.000000 0.000000\n-3.798215 6.578701 -0.000000\n-0.000000 0.000000 9.884198\nNa Li S O\n6 6 6 24\ndirect\n0.543346 0.516898 0.489201 Na\n0.483102 0.026448 0.489201 Na\n0.973552 0.456655 0.489201 Na\n0.456655 0.973552 0.989201 Na\n0.026448 0.483102 0.989201 Na\n0.516899 0.543345 0.989201 Na\n0.037782 0.792457 0.761372 Li\n0.207543 0.245325 0.761372 Li\n0.754676 0.962218 0.761372 Li\n0.792457 0.037782 0.261372 Li\n0.245325 0.207543 0.261372 Li\n0.962219 0.754675 0.261372 Li\n0.000000 0.000000 0.501852 S\n0.666667 0.333333 0.195416 S\n0.333333 0.666667 0.695416 S\n0.000000 0.000000 0.001852 S\n0.333333 0.666667 0.263357 S\n0.666667 0.333333 0.763357 S\n0.787478 0.886699 0.952042 O\n0.473991 0.312856 0.814721 O\n0.687144 0.161135 0.814721 O\n0.838866 0.526009 0.814721 O\n0.312856 0.473991 0.314721 O\n0.161135 0.687144 0.314721 O\n0.526010 0.838865 0.314721 O\n0.000000 0.000000 0.155139 O\n0.000000 0.000000 0.655139 O\n0.666667 0.333333 0.344876 O\n0.333333 0.666667 0.844876 O\n0.229954 0.775519 0.643216 O\n0.224481 0.454434 0.643216 O\n0.545566 0.770046 0.643216 O\n0.775520 0.229954 0.143216 O\n0.454435 0.224481 0.143216 O\n0.770046 0.545565 0.143216 O\n0.212522 0.099221 0.452042 O\n0.900779 0.113301 0.452042 O\n0.886700 0.787478 0.452042 O\n0.333333 0.666667 0.113706 O\n0.113301 0.900778 0.952042 O\n0.666667 0.333333 0.613706 O\n0.099222 0.212522 0.952042 O\n",
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],
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"formula_full": "Na6 Li6 S6 O24",
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},
{
"id": "jvasp-117343",
"created_at": "2022-09-04T14:38:26.945595Z",
"updated_at": "2022-09-04T14:38:26.945613Z",
"structure_string": "Zr6 Ga16 Pt7\n1.0\n7.684054 -0.000000 4.436391\n2.561351 7.244596 4.436391\n0.000000 -0.000000 8.872782\nZr Ga Pt\n6 16 7\ndirect\n0.701070 0.701071 0.298930 Zr\n0.298929 0.701071 0.298929 Zr\n0.701070 0.298930 0.298930 Zr\n0.298929 0.298930 0.701070 Zr\n0.701070 0.298930 0.701070 Zr\n0.298929 0.701071 0.701070 Zr\n0.347744 0.347745 0.347744 Ga\n0.956767 0.347745 0.347744 Ga\n0.347744 0.956768 0.347744 Ga\n0.347744 0.347745 0.956768 Ga\n0.652255 0.652256 0.652256 Ga\n0.043232 0.652256 0.652255 Ga\n0.652255 0.043232 0.652256 Ga\n0.652255 0.652256 0.043232 Ga\n0.631155 0.122949 0.122949 Ga\n0.122948 0.631156 0.122948 Ga\n0.122948 0.122949 0.631155 Ga\n0.877051 0.877052 0.877051 Ga\n0.368844 0.877052 0.877051 Ga\n0.877051 0.368845 0.877051 Ga\n0.877051 0.877052 0.368844 Ga\n0.122948 0.122949 0.122948 Ga\n-0.000000 0.500000 -0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n-0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 -0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
"nsites": 29,
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"elements": [
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"formula_full": "Zr6 Ga16 Pt7",
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{
"id": "jvasp-99318",
"created_at": "2022-09-04T14:36:32.820433Z",
"updated_at": "2022-09-04T14:36:32.820455Z",
"structure_string": "Er4 Pt4 F28\n1.0\n5.375335 0.000000 0.000000\n0.000000 8.304495 -2.592377\n0.000000 0.054789 11.046861\nEr Pt F\n4 4 28\ndirect\n0.236795 0.423128 0.236705 Er\n0.736795 0.076872 0.263295 Er\n0.263204 0.923127 0.736705 Er\n0.763204 0.576872 0.763295 Er\n0.259595 0.270896 0.541668 Pt\n0.759594 0.229104 0.958332 Pt\n0.740405 0.729104 0.458332 Pt\n0.240405 0.770896 0.041668 Pt\n0.900642 0.304079 0.269174 F\n0.953528 0.350286 0.635668 F\n0.099357 0.695920 0.730825 F\n0.599356 0.804079 0.769174 F\n0.559591 0.575357 0.321156 F\n0.059591 0.924642 0.178843 F\n0.440408 0.424642 0.678843 F\n0.940408 0.075358 0.821156 F\n0.453529 0.149714 0.864331 F\n0.400643 0.195920 0.230826 F\n0.571427 0.386406 0.089917 F\n0.246709 0.432132 0.449936 F\n0.071428 0.113594 0.410083 F\n0.428572 0.613593 0.910083 F\n0.928571 0.886406 0.589917 F\n0.575998 0.192822 0.456826 F\n0.075998 0.307178 0.043174 F\n0.424001 0.807178 0.543174 F\n0.046471 0.649713 0.364331 F\n0.924001 0.692822 0.956825 F\n0.709137 0.886202 0.363149 F\n0.790862 0.386202 0.863149 F\n0.290862 0.113798 0.636850 F\n0.253291 0.932132 0.949936 F\n0.753290 0.567867 0.550063 F\n0.746708 0.067868 0.050064 F\n0.209137 0.613798 0.136850 F\n0.546471 0.850286 0.135668 F\n",
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}