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{
"id": "mp-1095458",
"created_at": "2022-09-04T14:47:32.371560Z",
"structure_string": "Ce2 Ni5 B4\n1.0\n2.544863 4.851740 0.000000\n-2.544863 4.851740 0.000000\n0.000000 3.834704 5.440778\nCe Ni B\n2 5 4\ndirect\n0.270765 0.270765 0.653004 Ce\n0.729235 0.729235 0.346996 Ce\n0.180375 0.670392 0.870047 Ni\n0.670392 0.180375 0.870047 Ni\n0.819625 0.329608 0.129953 Ni\n0.329608 0.819625 0.129953 Ni\n0.000000 0.000000 0.500000 Ni\n0.778516 0.778516 0.838087 B\n0.221484 0.221484 0.161913 B\n0.400325 0.400325 0.144598 B\n0.599675 0.599675 0.855402 B\n",
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{
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"structure_string": "Na2 Mn2 H12 C6 S6 N6 O6\n1.0\n5.124142 -8.875274 0.000000\n5.124142 8.875274 0.000000\n0.000000 0.000000 6.725374\nNa Mn H C S N O\n2 2 12 6 6 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.975786 Mn\n0.666667 0.333333 0.024214 Mn\n0.101779 0.284922 0.238330 H\n0.183143 0.898221 0.238330 H\n0.715078 0.816857 0.238330 H\n0.898221 0.715078 0.761670 H\n0.816857 0.101779 0.761670 H\n0.284922 0.183143 0.761670 H\n0.926102 0.188704 0.251400 H\n0.262602 0.073898 0.251400 H\n0.811296 0.737398 0.251400 H\n0.073898 0.811296 0.748600 H\n0.737398 0.926102 0.748600 H\n0.188704 0.262602 0.748600 H\n0.579842 0.977057 0.205878 C\n0.397215 0.420158 0.205878 C\n0.022943 0.602785 0.205878 C\n0.420158 0.022943 0.794122 C\n0.602785 0.579842 0.794122 C\n0.977057 0.397215 0.794122 C\n0.679320 0.142743 0.308218 S\n0.463423 0.320680 0.308218 S\n0.857257 0.536577 0.308218 S\n0.320680 0.857257 0.691782 S\n0.536577 0.679320 0.691782 S\n0.142743 0.463423 0.691782 S\n0.508608 0.856203 0.133278 N\n0.347596 0.491392 0.133278 N\n0.143797 0.652404 0.133278 N\n0.491392 0.143797 0.866722 N\n0.652404 0.508608 0.866722 N\n0.856203 0.347596 0.866722 N\n0.018303 0.181186 0.245166 O\n0.162882 0.981697 0.245166 O\n0.818814 0.837118 0.245166 O\n0.981697 0.818814 0.754834 O\n0.837118 0.018303 0.754834 O\n0.181186 0.162882 0.754834 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Na2 Mn2 H12 C6 S6 N6 O6",
"formula_reduced": "NaMnH6C3S3(NO)3",
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"updated_at": "2021-11-28T01:38:10.272000Z",
"spacegroup": 147
},
{
"id": "mp-1100796",
"created_at": "2022-09-04T14:47:32.393152Z",
"structure_string": "Pb7 O16\n1.0\n5.989977 5.131751 0.000000\n-5.989977 5.131751 0.000000\n0.000000 5.126005 5.590009\nPb O\n7 16\ndirect\n0.711883 0.288117 0.500000 Pb\n0.216176 0.287936 0.500715 Pb\n0.287147 0.712853 0.000000 Pb\n0.791750 0.710306 0.978431 Pb\n0.712064 0.783824 0.499285 Pb\n0.790512 0.209488 0.000000 Pb\n0.289694 0.208250 0.021569 Pb\n0.607512 0.951715 0.676993 O\n0.724102 0.371687 0.174492 O\n0.137042 0.813822 0.815819 O\n0.048285 0.392488 0.323007 O\n0.452894 0.612108 0.175044 O\n0.099121 0.452317 0.678524 O\n0.186178 0.862958 0.184181 O\n0.369978 0.222763 0.686148 O\n0.777237 0.630022 0.313852 O\n0.628313 0.275898 0.825508 O\n0.899776 0.042402 0.822914 O\n0.547683 0.900879 0.321476 O\n0.957598 0.100224 0.177086 O\n0.861545 0.694682 0.678984 O\n0.305318 0.138455 0.321016 O\n0.387892 0.547106 0.824956 O\n",
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{
"id": "mp-30532",
"created_at": "2022-09-04T14:47:31.701114Z",
"structure_string": "Tl4 Zn2 I8\n1.0\n8.276460 0.000000 0.000000\n0.000000 7.958450 0.000000\n0.000000 2.959246 9.146122\nTl Zn I\n4 2 8\ndirect\n0.035298 0.251430 0.434156 Tl\n0.535298 0.748570 0.565844 Tl\n0.018908 0.231760 0.945778 Tl\n0.518908 0.768240 0.054222 Tl\n0.973077 0.781345 0.799106 Zn\n0.473077 0.218655 0.200894 Zn\n0.739963 0.023470 0.730654 I\n0.239963 0.976530 0.269346 I\n0.240549 0.971281 0.747176 I\n0.740549 0.028719 0.252824 I\n0.443261 0.418656 0.374359 I\n0.943261 0.581344 0.625641 I\n0.436274 0.407226 0.924192 I\n0.936274 0.592774 0.075808 I\n",
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"elements": [
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],
"chemical_system": "I-Tl-Zn",
"density": 5.412390637229145,
"density_atomic": 0.023239026596239668,
"volume": 602.4348714444586,
"volume_molar": 25.913911389793103,
"formula_full": "Tl4 Zn2 I8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 4
},
{
"id": "mp-1206845",
"created_at": "2022-09-04T14:47:31.709530Z",
"structure_string": "Pt4 O2\n1.0\n4.545985 0.000000 0.000000\n0.000000 4.545985 0.000000\n0.000000 0.000000 4.545985\nPt O\n4 2\ndirect\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.250000 Pt\n0.750000 0.250000 0.750000 Pt\n0.250000 0.750000 0.750000 Pt\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Pt4 O2",
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"spacegroup": 224
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{
"id": "mp-973441",
"created_at": "2022-09-04T14:47:31.715672Z",
"structure_string": "La2 Er6 S12\n1.0\n3.997742 0.000000 0.000000\n0.000000 11.071345 0.000000\n0.000000 3.646204 10.726949\nLa Er S\n2 6 12\ndirect\n0.750000 0.549429 0.805164 La\n0.250000 0.450571 0.194836 La\n0.250000 0.822243 0.000239 Er\n0.750000 0.943007 0.666214 Er\n0.250000 0.056993 0.333786 Er\n0.750000 0.660888 0.412148 Er\n0.250000 0.339112 0.587852 Er\n0.750000 0.177757 0.999761 Er\n0.750000 0.893984 0.441808 S\n0.250000 0.106016 0.558192 S\n0.750000 0.301090 0.748902 S\n0.250000 0.698910 0.251098 S\n0.750000 0.979313 0.887718 S\n0.250000 0.020687 0.112282 S\n0.750000 0.622320 0.036400 S\n0.250000 0.377680 0.963600 S\n0.750000 0.231686 0.229904 S\n0.250000 0.768314 0.770096 S\n0.750000 0.417687 0.407744 S\n0.250000 0.582313 0.592256 S\n",
"nsites": 20,
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"elements": [
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"density": 5.82734207990955,
"density_atomic": 0.042124875731416135,
"volume": 474.77884866694774,
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"formula_full": "La2 Er6 S12",
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{
"id": "mp-1042373",
"created_at": "2022-09-04T14:47:31.941181Z",
"structure_string": "Bi16 O40\n1.0\n5.370877 0.000000 0.000000\n0.000000 10.368057 0.000000\n0.000000 0.000000 14.793134\nBi O\n16 40\ndirect\n0.094469 0.356724 0.422828 Bi\n0.405531 0.856724 0.577172 Bi\n0.905531 0.643276 0.577172 Bi\n0.594469 0.143276 0.422828 Bi\n0.905531 0.143276 0.922828 Bi\n0.094469 0.856724 0.077172 Bi\n0.405531 0.356724 0.922828 Bi\n0.594469 0.643276 0.077172 Bi\n0.992001 0.863952 0.784739 Bi\n0.007999 0.136048 0.215261 Bi\n0.507999 0.363952 0.215261 Bi\n0.007999 0.636048 0.284739 Bi\n0.492001 0.136048 0.715261 Bi\n0.492001 0.636048 0.784739 Bi\n0.507999 0.863952 0.284739 Bi\n0.992001 0.363952 0.715261 Bi\n0.790934 0.296132 0.323685 O\n0.058132 0.954253 0.922228 O\n0.441868 0.454253 0.077772 O\n0.328143 0.795051 0.844814 O\n0.171857 0.295051 0.155186 O\n0.790934 0.796132 0.176315 O\n0.171857 0.795051 0.344814 O\n0.709066 0.796132 0.676315 O\n0.058132 0.454253 0.577772 O\n0.209066 0.703868 0.676315 O\n0.709066 0.296132 0.823685 O\n0.947815 0.182856 0.479188 O\n0.558132 0.045747 0.577772 O\n0.671857 0.704949 0.344814 O\n0.279933 0.974280 0.192504 O\n0.558132 0.545747 0.922228 O\n0.209066 0.203868 0.823685 O\n0.828143 0.204949 0.655186 O\n0.447815 0.817144 0.020812 O\n0.441868 0.954253 0.422228 O\n0.052185 0.817144 0.520812 O\n0.720067 0.025720 0.807496 O\n0.671857 0.204949 0.155186 O\n0.779933 0.025720 0.307496 O\n0.052185 0.317144 0.979188 O\n0.447815 0.317144 0.479188 O\n0.941868 0.545747 0.422228 O\n0.941868 0.045747 0.077772 O\n0.779933 0.525720 0.192504 O\n0.552185 0.682856 0.520812 O\n0.552185 0.182856 0.979188 O\n0.947815 0.682856 0.020812 O\n0.720067 0.525720 0.692504 O\n0.828143 0.704949 0.844814 O\n0.328143 0.295051 0.655186 O\n0.279933 0.474280 0.307496 O\n0.220067 0.474280 0.807496 O\n0.290934 0.203868 0.323685 O\n0.220067 0.974280 0.692504 O\n0.290934 0.703868 0.176315 O\n",
"nsites": 56,
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"elements": [
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"density": 8.030246005886388,
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"volume": 823.7639343173947,
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{
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"created_at": "2022-09-04T14:47:32.072898Z",
"structure_string": "Cs6 Sc4 Cl18\n1.0\n7.225188 -6.527780 0.000000\n7.225188 6.527780 0.000000\n1.327498 0.000000 9.646398\nCs Sc Cl\n6 4 18\ndirect\n0.250000 0.914082 0.585918 Cs\n0.085918 0.414082 0.750000 Cs\n0.914082 0.585918 0.250000 Cs\n0.414082 0.750000 0.085918 Cs\n0.585918 0.250000 0.914082 Cs\n0.750000 0.085918 0.414082 Cs\n0.152957 0.152957 0.152957 Sc\n0.652957 0.652957 0.652957 Sc\n0.347043 0.347043 0.347043 Sc\n0.847043 0.847043 0.847043 Sc\n0.397558 0.102442 0.250000 Cl\n0.250000 0.397558 0.102442 Cl\n0.245566 0.571748 0.409816 Cl\n0.928252 0.254434 0.090184 Cl\n0.909816 0.071748 0.745566 Cl\n0.571748 0.409816 0.245566 Cl\n0.102442 0.250000 0.397558 Cl\n0.428252 0.590184 0.754434 Cl\n0.409816 0.245566 0.571748 Cl\n0.897558 0.750000 0.602442 Cl\n0.602442 0.897558 0.750000 Cl\n0.754434 0.428252 0.590184 Cl\n0.750000 0.602442 0.897558 Cl\n0.071748 0.745566 0.909816 Cl\n0.590184 0.754434 0.428252 Cl\n0.254434 0.090184 0.928252 Cl\n0.090184 0.928252 0.254434 Cl\n0.745566 0.909816 0.071748 Cl\n",
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{
"id": "mp-22765",
"created_at": "2022-09-04T14:47:32.177706Z",
"structure_string": "Eu4 Si6 Pd2\n1.0\n4.161492 -7.207916 0.000000\n4.161492 7.207916 0.000000\n0.000000 0.000000 4.314845\nEu Si Pd\n4 6 2\ndirect\n0.500000 0.500000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.835924 0.671849 0.500000 Si\n0.164076 0.835924 0.500000 Si\n0.671849 0.835924 0.500000 Si\n0.164076 0.328151 0.500000 Si\n0.835924 0.164076 0.500000 Si\n0.328151 0.164076 0.500000 Si\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n",
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{
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{
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"structure_string": "Ca2 Gd4 O8\n1.0\n0.000000 4.894817 4.894817\n4.894817 0.000000 4.894817\n4.894817 4.894817 0.000000\nCa Gd O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.625000 0.125000 Gd\n0.625000 0.125000 0.125000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.886900 0.886900 0.886900 O\n0.363100 0.363100 0.910699 O\n0.339301 0.886900 0.886900 O\n0.886900 0.339301 0.886900 O\n0.363100 0.363100 0.363100 O\n0.886900 0.886900 0.339301 O\n0.910699 0.363100 0.363100 O\n0.363100 0.910699 0.363100 O\n",
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{
"id": "mp-21651",
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"structure_string": "Ce20 Ge8 Ru4\n1.0\n7.827363 0.000000 0.000000\n0.000000 8.791833 0.000000\n0.000000 0.000000 11.759556\nCe Ge Ru\n20 8 4\ndirect\n0.700419 0.464440 0.932521 Ce\n0.200419 0.964441 0.567479 Ce\n0.700419 0.035560 0.932521 Ce\n0.799581 0.464440 0.432521 Ce\n0.974581 0.750000 0.997644 Ce\n0.474581 0.250000 0.502356 Ce\n0.025419 0.250000 0.002356 Ce\n0.525419 0.750000 0.497644 Ce\n0.299581 0.535559 0.067479 Ce\n0.799581 0.035560 0.432521 Ce\n0.299581 0.964441 0.067479 Ce\n0.200419 0.535559 0.567479 Ce\n0.369375 0.750000 0.794866 Ce\n0.869375 0.250000 0.705134 Ce\n0.630625 0.250000 0.205134 Ce\n0.130625 0.750000 0.294866 Ce\n0.846642 0.750000 0.711343 Ce\n0.346642 0.250000 0.788657 Ce\n0.153358 0.250000 0.288657 Ce\n0.653358 0.750000 0.211343 Ce\n0.578128 0.495215 0.672993 Ge\n0.921872 0.004785 0.172993 Ge\n0.421872 0.995215 0.327007 Ge\n0.078128 0.504785 0.827007 Ge\n0.421872 0.504785 0.327007 Ge\n0.078128 0.995215 0.827007 Ge\n0.578128 0.004785 0.672993 Ge\n0.921872 0.495215 0.172993 Ge\n0.578604 0.750000 0.977126 Ru\n0.078604 0.250000 0.522874 Ru\n0.421396 0.250000 0.022874 Ru\n0.921396 0.750000 0.477126 Ru\n",
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"volume": 809.2558168286802,
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"formula_full": "Ce20 Ge8 Ru4",
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]
}