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{
"id": "mp-768231",
"created_at": "2022-09-04T14:40:20.261490Z",
"structure_string": "Y2 H2 O4\n1.0\n1.765973 -3.058756 0.000000\n1.765973 3.058756 0.000000\n0.000000 0.000000 9.231166\nY H O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.333333 0.666667 0.117292 O\n0.333333 0.666667 0.382708 O\n0.666667 0.333333 0.882708 O\n0.666667 0.333333 0.617292 O\n",
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{
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"formula_full": "Cs2 Pt1 F6",
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},
{
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"created_at": "2022-09-04T14:40:20.270799Z",
"structure_string": "Tb2 Ti2 Cl2 O6\n1.0\n1.967654 4.926146 0.000000\n-1.967654 4.926146 0.000000\n0.000000 2.878717 9.558700\nTb Ti Cl O\n2 2 2 6\ndirect\n0.278435 0.278435 0.205565 Tb\n0.721565 0.721565 0.794435 Tb\n0.880866 0.880866 0.430685 Ti\n0.119134 0.119134 0.569315 Ti\n0.614981 0.614981 0.094297 Cl\n0.385019 0.385019 0.905703 Cl\n0.849243 0.849243 0.254046 O\n0.150757 0.150757 0.745954 O\n0.667594 0.667594 0.564518 O\n0.332406 0.332406 0.435482 O\n0.922596 0.922596 0.623746 O\n0.077404 0.077404 0.376254 O\n",
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"elements": [
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"formula_full": "Tb2 Ti2 Cl2 O6",
"formula_reduced": "TbTiClO3",
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"energy": -100.88912298999998,
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"spacegroup": 12
},
{
"id": "mp-724767",
"created_at": "2022-09-04T14:40:20.274644Z",
"structure_string": "Sr12 Nb4 O22\n1.0\n5.991984 0.000000 0.000000\n-2.954155 5.245884 0.000000\n-0.094578 -3.069086 19.624082\nSr Nb O\n12 4 22\ndirect\n0.371387 0.670845 0.932308 Sr\n0.830752 0.442530 0.879606 Sr\n0.121444 0.745647 0.701562 Sr\n0.534942 0.502967 0.625741 Sr\n0.242383 0.199039 0.802908 Sr\n0.929918 0.771943 0.426522 Sr\n0.331542 0.480220 0.382280 Sr\n0.624606 0.722703 0.200794 Sr\n0.931171 0.225718 0.573196 Sr\n0.085318 0.493794 0.118915 Sr\n0.754151 0.231341 0.298318 Sr\n0.467207 0.231228 0.075582 Sr\n0.973019 0.946195 0.003362 Nb\n0.687023 0.975440 0.751327 Nb\n0.426128 0.991703 0.499771 Nb\n0.193103 0.958659 0.251315 Nb\n0.786548 0.767702 0.811850 O\n0.876547 0.283310 0.784845 O\n0.845042 0.631193 0.970731 O\n0.039675 0.197817 0.921255 O\n0.318811 0.819911 0.830237 O\n0.510650 0.662374 0.718912 O\n0.444586 0.853593 0.585106 O\n0.050847 0.129909 0.668710 O\n0.578835 0.175017 0.693909 O\n0.006231 0.693256 0.543010 O\n0.405875 0.883648 0.420747 O\n0.295161 0.211463 0.305320 O\n0.836816 0.148443 0.459539 O\n0.288287 0.927004 0.006456 O\n0.421478 0.310673 0.493974 O\n0.822370 0.676127 0.331242 O\n0.354644 0.779112 0.292992 O\n0.039277 0.697538 0.200800 O\n0.123910 0.261817 0.037113 O\n0.576943 0.176634 0.173098 O\n0.065610 0.164130 0.203971 O\n0.623942 0.727861 0.082450 O\n",
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"formula_full": "Sr12 Nb4 O22",
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"energy": -238.96332223,
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"spacegroup": 1
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{
"id": "mp-1112338",
"created_at": "2022-09-04T14:40:20.279478Z",
"structure_string": "Cs2 In2 Br6\n1.0\n0.000000 5.837103 5.837103\n5.837103 0.000000 5.837103\n5.837103 5.837103 0.000000\nCs In Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.765428 0.234572 0.234572 Br\n0.234572 0.234572 0.765428 Br\n0.234572 0.765428 0.765428 Br\n0.234572 0.765428 0.234572 Br\n0.765428 0.234572 0.765428 Br\n0.765428 0.765428 0.234572 Br\n",
"nsites": 10,
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],
"chemical_system": "Br-Cs-In",
"density": 4.069810049696817,
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"volume": 397.7608784891926,
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"formula_full": "Cs2 In2 Br6",
"formula_reduced": "CsInBr3",
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"energy": -32.61870632,
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{
"id": "mp-787808",
"created_at": "2022-09-04T14:40:20.322128Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.210964 0.000000 0.000000\n-2.720023 7.759443 0.000000\n-2.732761 -3.881664 6.713729\nTi N O\n16 16 8\ndirect\n0.464287 0.706549 0.246644 Ti\n0.009125 0.020453 0.489588 Ti\n0.792946 0.836186 0.961936 Ti\n0.697566 0.154061 0.541148 Ti\n0.671746 0.961081 0.785040 Ti\n0.678965 0.462991 0.288790 Ti\n0.510504 0.020287 0.987376 Ti\n0.505460 0.502575 0.503527 Ti\n0.997085 0.494769 0.003846 Ti\n0.944140 0.197984 0.255151 Ti\n0.037359 0.777346 0.759751 Ti\n0.335411 0.051342 0.205909 Ti\n0.327108 0.537861 0.706844 Ti\n0.283063 0.832218 0.461340 Ti\n0.219251 0.174305 0.042155 Ti\n0.547574 0.300098 0.746843 Ti\n0.964812 0.190694 0.542454 N\n0.252397 0.476127 0.985724 N\n0.560559 0.285171 0.488131 N\n0.215455 0.675218 0.776057 N\n0.809636 0.082993 0.964592 N\n0.830474 0.066134 0.446207 N\n0.308129 0.254611 0.733346 N\n0.594310 0.328859 0.946781 N\n0.183637 0.911131 0.041558 N\n0.779336 0.320979 0.226500 N\n0.436747 0.711165 0.511447 N\n0.751728 0.525820 0.011665 N\n0.822782 0.310900 0.726219 N\n0.506916 0.496249 0.227231 N\n0.030990 0.804294 0.460841 N\n0.996329 0.954120 0.275933 N\n0.994737 0.037878 0.728607 O\n0.180753 0.689308 0.275677 O\n0.490668 0.498923 0.773640 O\n0.688636 0.744425 0.266093 O\n0.413186 0.676401 0.048440 O\n0.451529 0.002720 0.771033 O\n0.170634 0.934070 0.552784 O\n0.544036 0.991705 0.233149 O\n",
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"elements": [
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],
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"spacegroup": 1
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{
"id": "mp-541218",
"created_at": "2022-09-04T14:40:22.557556Z",
"structure_string": "Gd4 P8 H36 O40\n1.0\n7.292042 0.000000 0.000000\n0.000000 10.003732 0.000000\n0.000000 0.000000 11.720811\nGd P H O\n4 8 36 40\ndirect\n0.250000 0.742444 0.250000 Gd\n0.250000 0.757556 0.750000 Gd\n0.750000 0.257556 0.750000 Gd\n0.750000 0.242444 0.250000 Gd\n0.414691 0.030103 0.072849 P\n0.414691 0.469897 0.927151 P\n0.085309 0.030103 0.427151 P\n0.085309 0.469897 0.572849 P\n0.585309 0.969897 0.927151 P\n0.585309 0.530103 0.072849 P\n0.914691 0.969897 0.572849 P\n0.914691 0.530103 0.427151 P\n0.056276 0.442052 0.242236 H\n0.056276 0.057948 0.757764 H\n0.443724 0.442052 0.257764 H\n0.443724 0.057948 0.742236 H\n0.943724 0.557948 0.757764 H\n0.943724 0.942052 0.242236 H\n0.556276 0.557948 0.742236 H\n0.556276 0.942052 0.257764 H\n0.299563 0.250000 0.000000 H\n0.200437 0.250000 0.500000 H\n0.700437 0.750000 0.000000 H\n0.799563 0.750000 0.500000 H\n0.036053 0.128578 0.073667 H\n0.036053 0.371422 0.926333 H\n0.463947 0.128578 0.426333 H\n0.463947 0.371422 0.573667 H\n0.963947 0.871422 0.926333 H\n0.963947 0.628578 0.073667 H\n0.536053 0.871422 0.573667 H\n0.536053 0.628578 0.426333 H\n0.161328 0.877443 0.985346 H\n0.161328 0.622557 0.014654 H\n0.338672 0.877443 0.514654 H\n0.338672 0.622557 0.485346 H\n0.838672 0.122557 0.014654 H\n0.838672 0.377443 0.985346 H\n0.661328 0.122557 0.485346 H\n0.661328 0.377443 0.514654 H\n0.116570 0.351832 0.139334 H\n0.116570 0.148168 0.860666 H\n0.383430 0.351832 0.360666 H\n0.383430 0.148168 0.639334 H\n0.883430 0.648168 0.860666 H\n0.883430 0.851832 0.139334 H\n0.616570 0.648168 0.639334 H\n0.616570 0.851832 0.360666 H\n0.960585 0.084986 0.333001 O\n0.960585 0.415014 0.666999 O\n0.539415 0.084986 0.166999 O\n0.539415 0.415014 0.833001 O\n0.039415 0.915014 0.666999 O\n0.039415 0.584986 0.333001 O\n0.460585 0.915014 0.833001 O\n0.460585 0.584986 0.166999 O\n0.226003 0.135183 0.473261 O\n0.226003 0.364817 0.526739 O\n0.273997 0.135183 0.026739 O\n0.273997 0.364817 0.973261 O\n0.773997 0.864817 0.526739 O\n0.773997 0.635183 0.473261 O\n0.726003 0.864817 0.973261 O\n0.726003 0.635183 0.026739 O\n0.046817 0.350556 0.210364 O\n0.046817 0.149444 0.789636 O\n0.453183 0.350556 0.289636 O\n0.453183 0.149444 0.710364 O\n0.953183 0.649444 0.789636 O\n0.953183 0.850556 0.210364 O\n0.546817 0.649444 0.710364 O\n0.546817 0.850556 0.289636 O\n0.691336 0.403333 0.106866 O\n0.691336 0.096667 0.893134 O\n0.808664 0.403333 0.393134 O\n0.808664 0.096667 0.606866 O\n0.308664 0.596667 0.893134 O\n0.308664 0.903333 0.106866 O\n0.191336 0.596667 0.606866 O\n0.191336 0.903333 0.393134 O\n0.902767 0.132441 0.088878 O\n0.902767 0.367559 0.911122 O\n0.597233 0.132441 0.411122 O\n0.597233 0.367559 0.588878 O\n0.097233 0.867559 0.911122 O\n0.097233 0.632441 0.088878 O\n0.402767 0.867559 0.588878 O\n0.402767 0.632441 0.411122 O\n",
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"volume": 855.005429847813,
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"formula_full": "Gd4 P8 H36 O40",
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{
"id": "mp-1101792",
"created_at": "2022-09-04T14:40:22.562415Z",
"structure_string": "Eu4 Mg8\n1.0\n3.122321 -5.408019 0.000000\n3.122321 5.408019 0.000000\n0.000000 0.000000 10.422451\nEu Mg\n4 8\ndirect\n0.333333 0.666667 0.439072 Eu\n0.666667 0.333333 0.560928 Eu\n0.666667 0.333333 0.939072 Eu\n0.333333 0.666667 0.060928 Eu\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.831779 0.168221 0.250000 Mg\n0.831779 0.663558 0.250000 Mg\n0.336442 0.168221 0.250000 Mg\n0.168221 0.831779 0.750000 Mg\n0.168221 0.336442 0.750000 Mg\n0.663558 0.831779 0.750000 Mg\n",
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{
"id": "mp-1175062",
"created_at": "2022-09-04T14:40:22.566129Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.000369 0.000000 0.000000\n-1.103941 7.539009 0.000000\n-0.614148 -2.039947 9.643023\nLi Mn Co O\n7 2 3 12\ndirect\n0.084066 0.164774 0.747670 Li\n0.579599 0.166408 0.254913 Li\n0.761141 0.497071 0.744534 Li\n0.250121 0.502324 0.257246 Li\n0.417145 0.830772 0.741006 Li\n0.908064 0.836906 0.254488 Li\n0.833583 0.666520 0.499728 Li\n0.005712 0.999231 0.995612 Mn\n0.327462 0.667530 0.002929 Mn\n0.489575 0.991519 0.502498 Co\n0.666409 0.333608 0.001505 Co\n0.176268 0.341698 0.497833 Co\n0.577086 0.085121 0.880392 O\n0.073191 0.100375 0.392035 O\n0.213121 0.419313 0.888405 O\n0.730861 0.408647 0.384595 O\n0.907558 0.752206 0.880518 O\n0.391509 0.783585 0.386362 O\n0.593829 0.233743 0.607815 O\n0.120690 0.246986 0.112473 O\n0.274767 0.549806 0.614855 O\n0.753584 0.583585 0.121783 O\n0.937954 0.924384 0.614420 O\n0.426705 0.913888 0.116384 O\n",
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