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{
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{
"id": "mp-1198043",
"created_at": "2022-09-04T14:43:55.581921Z",
"structure_string": "Sr2 Sc8 Si10 O34\n1.0\n19.450895 0.000000 0.000000\n0.000000 5.332766 0.000000\n0.000000 1.891136 6.357457\nSr Sc Si O\n2 8 10 34\ndirect\n0.250000 0.767403 0.777250 Sr\n0.750000 0.232597 0.222750 Sr\n0.037973 0.696261 0.112033 Sc\n0.537973 0.303739 0.887967 Sc\n0.962027 0.303739 0.887967 Sc\n0.462027 0.696261 0.112033 Sc\n0.159921 0.358270 0.462144 Sc\n0.659921 0.641730 0.537856 Sc\n0.840079 0.641730 0.537856 Sc\n0.340079 0.358270 0.462144 Sc\n0.250000 0.938026 0.258348 Si\n0.750000 0.061974 0.741652 Si\n0.132993 0.234991 0.985068 Si\n0.632993 0.765009 0.014932 Si\n0.867007 0.765009 0.014932 Si\n0.367007 0.234991 0.985068 Si\n0.063305 0.802445 0.590501 Si\n0.563305 0.197555 0.409499 Si\n0.936695 0.197555 0.409499 Si\n0.436695 0.802445 0.590501 Si\n0.250000 0.149750 0.395611 O\n0.750000 0.850250 0.604389 O\n0.250000 0.636523 0.408295 O\n0.750000 0.363477 0.591705 O\n0.183452 0.978115 0.099003 O\n0.683452 0.021885 0.900997 O\n0.816548 0.021885 0.900997 O\n0.316548 0.978115 0.099003 O\n0.170910 0.389095 0.766148 O\n0.670910 0.610905 0.233852 O\n0.829090 0.610905 0.233852 O\n0.329090 0.389095 0.766148 O\n0.059514 0.092057 0.966856 O\n0.559514 0.907943 0.033144 O\n0.940486 0.907943 0.033144 O\n0.440486 0.092057 0.966856 O\n0.127485 0.421597 0.144914 O\n0.627485 0.578403 0.855086 O\n0.872515 0.578403 0.855086 O\n0.372515 0.421597 0.144914 O\n0.131941 0.972820 0.602017 O\n0.631941 0.027180 0.397983 O\n0.868059 0.027180 0.397983 O\n0.368059 0.972820 0.602017 O\n0.035315 0.614561 0.818803 O\n0.535315 0.385439 0.181197 O\n0.964685 0.385439 0.181197 O\n0.464685 0.614561 0.818803 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.075481 0.626571 0.423701 O\n0.575481 0.373429 0.576299 O\n0.924519 0.373429 0.576299 O\n0.424519 0.626571 0.423701 O\n",
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"elements": [
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"formula_full": "Sr2 Sc8 Si10 O34",
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"spacegroup": 11
},
{
"id": "mp-29538",
"created_at": "2022-09-04T14:43:55.592698Z",
"structure_string": "Ba2 Gd2 Cl10\n1.0\n9.738141 2.787703 0.000000\n-9.738141 2.787703 0.000000\n0.000000 0.395568 6.920958\nBa Gd Cl\n2 2 10\ndirect\n0.327768 0.672232 0.750000 Ba\n0.672232 0.327768 0.250000 Ba\n0.076569 0.923431 0.750000 Gd\n0.923431 0.076569 0.250000 Gd\n0.626759 0.373241 0.750000 Cl\n0.373241 0.626759 0.250000 Cl\n0.790654 0.725973 0.096714 Cl\n0.274027 0.209346 0.403286 Cl\n0.804782 0.180808 0.998884 Cl\n0.819192 0.195218 0.501116 Cl\n0.195218 0.819192 0.001116 Cl\n0.180808 0.804782 0.498884 Cl\n0.725973 0.790654 0.596714 Cl\n0.209346 0.274027 0.903286 Cl\n",
"nsites": 14,
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"density": 4.170200335466812,
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"volume": 375.76711487889264,
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"formula_full": "Ba2 Gd2 Cl10",
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"energy": -89.87064433,
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{
"id": "mp-554602",
"created_at": "2022-09-04T14:43:55.601711Z",
"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n3.926783 -7.688663 0.000000\n3.926783 7.688663 0.000000\n0.000000 0.000000 7.907219\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.136592 0.863408 0.000000 Rb\n0.363408 0.636592 0.500000 Rb\n0.636592 0.363408 0.500000 Rb\n0.863408 0.136592 0.000000 Rb\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.866952 0.133048 0.500000 N\n0.633048 0.366952 0.000000 N\n0.366952 0.633048 0.000000 N\n0.133048 0.866952 0.500000 N\n0.288570 0.288570 0.211335 Cl\n0.711430 0.711430 0.788665 Cl\n0.788570 0.788570 0.288665 Cl\n0.211430 0.211430 0.711335 Cl\n0.571952 0.223981 0.907694 O\n0.928048 0.276019 0.407694 O\n0.071952 0.723981 0.592306 O\n0.723981 0.071952 0.592306 O\n0.276019 0.928048 0.407694 O\n0.223981 0.571952 0.907694 O\n0.428048 0.776019 0.092306 O\n0.776019 0.428048 0.092306 O\n",
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"formula_full": "Rb4 Pd2 N4 Cl4 O8",
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"spacegroup": 64
},
{
"id": "mp-1189291",
"created_at": "2022-09-04T14:43:55.659741Z",
"structure_string": "Sr2 S4 O12\n1.0\n5.039098 0.159531 1.948225\n1.652278 7.165846 3.883665\n0.378753 1.852073 10.362698\nSr S O\n2 4 12\ndirect\n0.883420 0.768236 0.014650 Sr\n0.116580 0.231764 0.985350 Sr\n0.577444 0.891595 0.291187 S\n0.422556 0.108405 0.708813 S\n0.690569 0.540633 0.452899 S\n0.309431 0.459367 0.547101 S\n0.217555 0.589402 0.856424 O\n0.782445 0.410598 0.143576 O\n0.136703 0.072705 0.812528 O\n0.863297 0.927295 0.187472 O\n0.416280 0.921887 0.186845 O\n0.583720 0.078113 0.813155 O\n0.500579 0.564714 0.822912 O\n0.499421 0.435286 0.177088 O\n0.382523 0.636966 0.084576 O\n0.617477 0.363034 0.915424 O\n0.942058 0.925877 0.537951 O\n0.057942 0.074123 0.462049 O\n",
"nsites": 18,
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"elements": [
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"density": 2.4478708196909853,
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"formula_full": "Sr2 S4 O12",
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{
"id": "mp-554058",
"created_at": "2022-09-04T14:43:55.761426Z",
"structure_string": "K6 Nd2 H12 C12 O30\n1.0\n8.663590 0.000000 0.000000\n-0.978527 9.396847 0.000000\n-0.240089 -1.467608 9.833094\nK Nd H C O\n6 2 12 12 30\ndirect\n0.650357 0.208104 0.696302 K\n0.955833 0.683685 0.613698 K\n0.349643 0.791896 0.303698 K\n0.711115 0.860400 0.887675 K\n0.288885 0.139600 0.112325 K\n0.044167 0.316315 0.386302 K\n0.228525 0.357593 0.779148 Nd\n0.771475 0.642407 0.220852 Nd\n0.731817 0.889237 0.473977 H\n0.370808 0.247745 0.496844 H\n0.275845 0.761333 0.993514 H\n0.379512 0.004302 0.794650 H\n0.268183 0.110763 0.526023 H\n0.629192 0.752255 0.503156 H\n0.572521 0.117125 0.314324 H\n0.724155 0.238667 0.006486 H\n0.147345 0.857522 0.965238 H\n0.852655 0.142478 0.034762 H\n0.620488 0.995698 0.205350 H\n0.427479 0.882875 0.685676 H\n0.528420 0.424127 0.998531 C\n0.964844 0.075945 0.681059 C\n0.326779 0.615547 0.602646 C\n0.072251 0.022333 0.787700 C\n0.673221 0.384453 0.397354 C\n0.966984 0.541612 0.945416 C\n0.489691 0.577477 0.650997 C\n0.035156 0.924055 0.318941 C\n0.033016 0.458388 0.054584 C\n0.927749 0.977667 0.212300 C\n0.510309 0.422523 0.349003 C\n0.471580 0.575873 0.001469 C\n0.786791 0.483579 0.397698 O\n0.608279 0.664836 0.641794 O\n0.969226 0.095990 0.172996 O\n0.777857 0.158153 0.962660 O\n0.125441 0.367007 0.015339 O\n0.391721 0.335164 0.358206 O\n0.998361 0.206052 0.660442 O\n0.988825 0.489024 0.175280 O\n0.331392 0.197095 0.573142 O\n0.684747 0.262424 0.430119 O\n0.488298 0.458880 0.697456 O\n0.001639 0.793948 0.339558 O\n0.803252 0.895261 0.172761 O\n0.853201 0.989333 0.626559 O\n0.470850 0.960531 0.758415 O\n0.651246 0.415793 0.066913 O\n0.030774 0.904010 0.827004 O\n0.213209 0.516421 0.602302 O\n0.874559 0.632993 0.984661 O\n0.552074 0.682064 0.072010 O\n0.348754 0.584207 0.933087 O\n0.447926 0.317936 0.927990 O\n0.196748 0.104739 0.827239 O\n0.529150 0.039469 0.241585 O\n0.222143 0.841847 0.037340 O\n0.511702 0.541120 0.302544 O\n0.146799 0.010667 0.373441 O\n0.011175 0.510976 0.824720 O\n0.668608 0.802905 0.426858 O\n0.315253 0.737576 0.569881 O\n",
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"formula_full": "K6 Nd2 H12 C12 O30",
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{
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"structure_string": "Tm4 Pb4 O14\n1.0\n0.000000 5.342810 5.342810\n5.342810 0.000000 5.342810\n5.342810 5.342810 0.000000\nTm Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tm\n0.625000 0.625000 0.625000 Tm\n0.625000 0.125000 0.625000 Tm\n0.125000 0.625000 0.625000 Tm\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.022260 0.477740 0.477740 O\n0.772260 0.772260 0.227740 O\n0.772260 0.227740 0.227740 O\n0.477740 0.022260 0.477740 O\n0.022260 0.022260 0.477740 O\n0.022260 0.477740 0.022260 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.772260 0.227740 0.772260 O\n0.227740 0.772260 0.227740 O\n0.227740 0.227740 0.772260 O\n0.477740 0.022260 0.022260 O\n0.477740 0.477740 0.022260 O\n0.227740 0.772260 0.772260 O\n",
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{
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"structure_string": "Ta1 Cr1 Re2\n1.0\n-4.930513 5.364169 7.763506\n4.930513 -5.364169 7.763506\n4.930513 5.364169 -7.763506\nTa Cr Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.267165 0.267165 Re\n0.000000 0.732835 0.732835 Re\n",
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{
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{
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