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{
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"structure_string": "Ba4 Na1 Cu1 C2 O10\n1.0\n-2.955060 2.955060 7.834022\n2.955060 -2.955060 7.834022\n2.955060 2.955060 -7.834022\nBa Na Cu C O\n4 1 1 2 10\ndirect\n0.116944 0.616944 0.500000 Ba\n0.383056 0.883056 0.500000 Ba\n0.883056 0.383056 0.500000 Ba\n0.616944 0.116944 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Cu\n0.233525 0.233525 0.000000 C\n0.766475 0.766475 0.000000 C\n0.590592 0.590592 0.727921 O\n0.137330 0.409408 0.000000 O\n0.850370 0.850370 0.000000 O\n0.149630 0.149630 0.000000 O\n0.409408 0.137330 0.000000 O\n0.862670 0.862670 0.272079 O\n0.720553 0.720553 0.446680 O\n0.279447 0.726126 0.000000 O\n0.726126 0.279447 0.000000 O\n0.273874 0.273874 0.553320 O\n",
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{
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"formula_full": "Na4 P2 H22 O16",
"formula_reduced": "Na2PH11O8",
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{
"id": "mp-706446",
"created_at": "2022-09-04T14:40:26.453821Z",
"structure_string": "Cs2 Ti2 H20 C8 O26\n1.0\n11.945101 0.000000 0.000000\n0.000000 7.228416 0.000000\n0.000000 1.677090 7.838244\nCs Ti H C O\n2 2 20 8 26\ndirect\n0.750000 0.943825 0.740243 Cs\n0.250000 0.056175 0.259757 Cs\n0.250000 0.316495 0.700600 Ti\n0.750000 0.683505 0.299400 Ti\n0.181096 0.678900 0.577032 H\n0.681096 0.321100 0.422968 H\n0.818904 0.321100 0.422968 H\n0.318904 0.678900 0.577032 H\n0.065042 0.877530 0.881749 H\n0.565042 0.122470 0.118251 H\n0.934958 0.122470 0.118251 H\n0.434958 0.877530 0.881749 H\n0.186447 0.547886 0.102886 H\n0.686447 0.452114 0.897114 H\n0.813553 0.452114 0.897114 H\n0.313553 0.547886 0.102886 H\n0.018855 0.836417 0.709630 H\n0.518855 0.163583 0.290370 H\n0.981145 0.163583 0.290370 H\n0.481145 0.836417 0.709630 H\n0.926330 0.621235 0.064116 H\n0.426330 0.378765 0.935884 H\n0.073670 0.378765 0.935884 H\n0.573670 0.621235 0.064116 H\n0.991086 0.324096 0.739898 C\n0.491086 0.675904 0.260102 C\n0.008914 0.675904 0.260102 C\n0.508914 0.324096 0.739898 C\n0.021513 0.275703 0.574184 C\n0.521513 0.724297 0.425816 C\n0.978487 0.724297 0.425816 C\n0.478487 0.275703 0.574184 C\n0.250000 0.619627 0.635463 O\n0.750000 0.380373 0.364537 O\n0.250000 0.129399 0.863206 O\n0.750000 0.870601 0.136794 O\n0.250000 0.475546 0.070236 O\n0.750000 0.524454 0.929764 O\n0.082048 0.398006 0.811129 O\n0.582048 0.601994 0.188871 O\n0.917952 0.601994 0.188871 O\n0.417952 0.398006 0.811129 O\n0.129179 0.279152 0.540620 O\n0.629179 0.720848 0.459380 O\n0.870821 0.720848 0.459380 O\n0.370821 0.279152 0.540620 O\n0.898547 0.301270 0.809747 O\n0.398547 0.698730 0.190253 O\n0.101453 0.698730 0.190253 O\n0.601453 0.301270 0.809747 O\n0.947004 0.225604 0.481052 O\n0.447004 0.774396 0.518948 O\n0.052996 0.774396 0.518948 O\n0.552996 0.225604 0.481052 O\n0.995540 0.860846 0.822378 O\n0.495540 0.139154 0.177622 O\n0.004460 0.139154 0.177622 O\n0.504460 0.860846 0.822378 O\n",
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"elements": [
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"volume": 676.7865877061878,
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"formula_full": "Cs2 Ti2 H20 C8 O26",
"formula_reduced": "CsTiH10C4O13",
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"energy": -375.27958775,
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"updated_at": "2021-11-28T01:34:49.693000Z",
"spacegroup": 11
},
{
"id": "mp-1217144",
"created_at": "2022-09-04T14:40:26.451073Z",
"structure_string": "Ti4 Al1 Ge7\n1.0\n-1.849683 1.849683 14.174752\n1.849683 -1.849683 14.174752\n1.849683 1.849683 -14.174752\nTi Al Ge\n4 1 7\ndirect\n0.825268 0.825268 0.000000 Ti\n0.072930 0.572930 0.500000 Ti\n0.427070 0.927070 0.500000 Ti\n0.174732 0.174732 0.000000 Ti\n0.250000 0.750000 0.500000 Al\n0.658786 0.658786 0.000000 Ge\n0.906366 0.406366 0.500000 Ge\n0.593634 0.093634 0.500000 Ge\n0.341214 0.341214 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 12,
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"density": 6.222592244712468,
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"volume": 193.9858583111434,
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"formula_full": "Ti4 Al1 Ge7",
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"energy": -73.05090742,
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"spacegroup": 119
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{
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"created_at": "2022-09-04T14:40:26.449549Z",
"structure_string": "Be2 Hg1 Te1\n1.0\n0.000000 3.339434 3.339434\n3.339434 0.000000 3.339434\n3.339434 3.339434 0.000000\nBe Hg Te\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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"formula_full": "Be2 Hg1 Te1",
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"spacegroup": 225
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{
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"structure_string": "Bi2 Pd4 O8\n1.0\n6.891764 0.000000 0.000000\n0.000000 6.891764 0.000000\n0.000000 0.000000 4.561948\nBi Pd O\n2 4 8\ndirect\n0.500000 0.000000 0.510210 Bi\n0.000000 0.500000 0.489790 Bi\n0.250000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n0.750000 0.250000 0.000000 Pd\n0.750000 0.750000 0.000000 Pd\n0.775652 0.000000 0.774959 O\n0.000000 0.224348 0.225041 O\n0.500000 0.275652 0.774959 O\n0.275652 0.500000 0.225041 O\n0.724348 0.500000 0.225041 O\n0.224348 0.000000 0.774959 O\n0.000000 0.775652 0.225041 O\n0.500000 0.724348 0.774959 O\n",
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"formula_full": "Bi2 Pd4 O8",
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{
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{
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"structure_string": "Mg3 Cu1\n1.0\n-1.623299 2.410839 4.878979\n1.623299 -2.410839 4.878979\n1.623299 2.410839 -4.878979\nMg Cu\n3 1\ndirect\n0.783243 0.717354 0.065888 Mg\n0.091172 0.500000 0.591172 Mg\n0.348534 0.282646 0.065888 Mg\n0.610378 0.000000 0.610378 Cu\n",
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{
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"structure_string": "K12 Cl4 O4\n1.0\n7.337915 0.000000 0.000000\n0.000000 7.353011 0.000000\n0.000000 0.000000 10.421589\nK Cl O\n12 4 4\ndirect\n0.057905 0.483818 0.250000 K\n0.791080 0.791073 0.029331 K\n0.442095 0.983818 0.250000 K\n0.291081 0.708927 0.970669 K\n0.708920 0.291073 0.470669 K\n0.708920 0.291073 0.029331 K\n0.208920 0.208927 0.970669 K\n0.942095 0.516182 0.750000 K\n0.208920 0.208927 0.529331 K\n0.557905 0.016182 0.750000 K\n0.291081 0.708927 0.529331 K\n0.791080 0.791073 0.470669 K\n0.499197 0.474836 0.750000 Cl\n0.000803 0.974836 0.750000 Cl\n0.500803 0.525164 0.250000 Cl\n0.999197 0.025164 0.250000 Cl\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:40:26.421221Z",
"structure_string": "Cu1 Ni1 Pd1\n1.0\n1.329594 -2.302925 0.000000\n1.329594 2.302925 0.000000\n0.000000 0.000000 6.352823\nCu Ni Pd\n1 1 1\ndirect\n0.000000 0.000000 0.012732 Cu\n0.666667 0.333333 0.322274 Ni\n0.333333 0.666667 0.664993 Pd\n",
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{
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"structure_string": "Ge4 Rh8\n1.0\n4.062544 0.000000 0.000000\n0.000000 5.532183 0.000000\n0.000000 0.000000 7.672310\nGe Rh\n4 8\ndirect\n0.750000 0.786883 0.104137 Ge\n0.250000 0.213117 0.895863 Ge\n0.750000 0.286883 0.395863 Ge\n0.250000 0.713117 0.604137 Ge\n0.750000 0.470682 0.704900 Rh\n0.250000 0.529318 0.295100 Rh\n0.750000 0.970682 0.795100 Rh\n0.250000 0.029318 0.204900 Rh\n0.750000 0.337202 0.069568 Rh\n0.250000 0.662798 0.930432 Rh\n0.750000 0.837202 0.430432 Rh\n0.250000 0.162798 0.569568 Rh\n",
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"updated_at": "2021-11-28T01:35:01.653000Z",
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},
{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
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H\n0.462942 0.922399 0.402192 H\n0.537058 0.077601 0.902192 H\n0.063006 0.497340 0.279153 H\n0.936994 0.502660 0.779153 H\n0.997340 0.436994 0.529153 H\n0.002660 0.563006 0.029153 H\n0.502660 0.936994 0.220847 H\n0.497340 0.063006 0.720847 H\n0.436994 0.997340 0.470847 H\n0.563006 0.002660 0.970847 H\n0.077233 0.552641 0.356072 H\n0.922767 0.447359 0.856072 H\n0.052641 0.422767 0.606072 H\n0.947359 0.577233 0.106072 H\n0.447359 0.922767 0.143928 H\n0.552641 0.077233 0.643928 H\n0.422767 0.052641 0.393928 H\n0.577233 0.947359 0.893928 H\n0.297088 0.590525 0.288209 H\n0.702912 0.409475 0.788209 H\n0.090525 0.202912 0.538209 H\n0.909475 0.797088 0.038209 H\n0.409475 0.702912 0.211791 H\n0.590525 0.297088 0.711791 H\n0.202912 0.090525 0.461791 H\n0.797088 0.909475 0.961791 H\n0.374599 0.536175 0.348181 H\n0.625401 0.463825 0.848181 H\n0.036175 0.125401 0.598181 H\n0.963825 0.874599 0.098181 H\n0.463825 0.625401 0.151819 H\n0.536175 0.374599 0.651819 H\n0.125401 0.036175 0.401819 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C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
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"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
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"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
}
]
}