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{
"id": "mp-1226788",
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"structure_string": "Cd2 Ge2 As2 P2\n1.0\n-2.947913 2.972904 5.621362\n2.947913 -2.972904 5.621362\n2.947913 2.972904 -5.621362\nCd Ge As P\n2 2 2 2\ndirect\n0.869700 0.619700 0.250000 Cd\n0.630300 0.880300 0.750000 Cd\n0.369870 0.119870 0.250000 Ge\n0.130130 0.380130 0.750000 Ge\n0.250000 0.473127 0.223127 As\n0.750000 0.026873 0.276873 As\n0.467074 0.250000 0.717074 P\n0.032926 0.750000 0.782926 P\n",
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{
"id": "mp-764507",
"created_at": "2022-09-04T14:39:08.211186Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.229282 0.000000 0.000000\n0.117173 9.136873 0.000000\n0.242052 0.215081 10.093508\nLi Fe B O\n5 8 8 24\ndirect\n0.150934 0.173034 0.652871 Li\n0.330512 0.330120 0.404723 Li\n0.326943 0.324580 0.919325 Li\n0.825464 0.826309 0.415818 Li\n0.830204 0.825694 0.915436 Li\n0.174224 0.826944 0.632608 Fe\n0.165408 0.504848 0.132973 Fe\n0.323811 0.999107 0.881333 Fe\n0.350690 0.658048 0.376456 Fe\n0.658430 0.348822 0.630496 Fe\n0.666132 0.003913 0.134401 Fe\n0.846117 0.163883 0.377311 Fe\n0.815509 0.505588 0.878748 Fe\n0.153187 0.497176 0.624787 B\n0.168014 0.832950 0.127467 B\n0.338087 0.997521 0.382905 B\n0.330235 0.667357 0.879862 B\n0.673093 0.003390 0.626412 B\n0.667965 0.332683 0.125859 B\n0.835916 0.498306 0.373614 B\n0.824848 0.167858 0.877511 B\n0.098161 0.483056 0.334225 O\n0.088905 0.171342 0.858127 O\n0.177991 0.788379 0.834395 O\n0.210194 0.869252 0.423417 O\n0.221228 0.130580 0.387527 O\n0.203726 0.540436 0.923614 O\n0.283563 0.365985 0.605851 O\n0.324677 0.949149 0.090065 O\n0.267548 0.629315 0.586430 O\n0.274888 0.701259 0.167760 O\n0.407300 0.347772 0.118017 O\n0.409201 0.995506 0.660724 O\n0.596919 0.983982 0.339244 O\n0.586689 0.680038 0.881707 O\n0.674568 0.290053 0.851134 O\n0.702376 0.372263 0.409008 O\n0.725387 0.633271 0.377481 O\n0.707686 0.037364 0.922215 O\n0.825509 0.447859 0.090147 O\n0.817347 0.876505 0.620232 O\n0.783969 0.136099 0.595322 O\n0.775964 0.199423 0.165214 O\n0.908526 0.848697 0.116650 O\n0.909549 0.498192 0.675752 O\n",
"nsites": 45,
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"elements": [
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],
"chemical_system": "B-Fe-Li-O",
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"formula_full": "Li5 Fe8 B8 O24",
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"energy": -352.43405799,
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"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-1031616",
"created_at": "2022-09-04T14:39:07.785273Z",
"structure_string": "Mg6 Cr1 Ni1 O8\n1.0\n8.443829 0.000000 0.000000\n0.000000 4.308377 0.000000\n0.000000 0.000000 4.308377\nMg Cr Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248373 0.000000 0.500000 Mg\n0.751627 0.000000 0.500000 Mg\n0.248373 0.500000 0.000000 Mg\n0.751627 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.252009 0.000000 0.000000 O\n0.747991 0.000000 0.000000 O\n0.250025 0.500000 0.500000 O\n0.749975 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"volume": 156.73530276592928,
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"formula_full": "Mg6 Cr1 Ni1 O8",
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"spacegroup": 123
},
{
"id": "mp-625632",
"created_at": "2022-09-04T14:39:21.052911Z",
"structure_string": "H36 Br4 O16\n1.0\n11.332273 0.000000 0.000000\n0.000000 7.227616 0.000000\n0.000000 2.735215 7.466590\nH Br O\n36 4 16\ndirect\n0.681954 0.659637 0.049162 H\n0.819327 0.653198 0.083980 H\n0.181954 0.340363 0.950838 H\n0.319327 0.346802 0.916020 H\n0.828127 0.053769 0.129214 H\n0.747663 0.924971 0.037777 H\n0.328127 0.946231 0.870786 H\n0.247663 0.075029 0.962223 H\n0.748330 0.193214 0.946171 H\n0.746837 0.336191 0.683785 H\n0.818223 0.445435 0.793583 H\n0.318223 0.554565 0.206417 H\n0.248330 0.806786 0.053829 H\n0.246837 0.663809 0.316215 H\n0.681635 0.313002 0.422491 H\n0.818294 0.361324 0.415408 H\n0.181635 0.686998 0.577509 H\n0.318294 0.638676 0.584592 H\n0.853856 0.872272 0.479778 H\n0.769601 0.024521 0.522979 H\n0.353856 0.127728 0.520222 H\n0.269601 0.975479 0.477021 H\n0.597134 0.649065 0.393421 H\n0.680278 0.810086 0.479332 H\n0.097134 0.350935 0.606579 H\n0.180278 0.189914 0.520668 H\n0.489979 0.558193 0.730316 H\n0.453106 0.358146 0.708594 H\n0.953106 0.641854 0.291406 H\n0.989979 0.441807 0.269684 H\n0.493816 0.009306 0.068693 H\n0.395902 0.017674 0.208280 H\n0.550363 0.871404 0.341146 H\n0.895902 0.982326 0.791720 H\n0.993816 0.990694 0.931307 H\n0.050363 0.128596 0.658854 H\n0.497728 0.033281 0.754952 Br\n0.997728 0.966719 0.245048 Br\n0.535812 0.476851 0.235738 Br\n0.035812 0.523149 0.764262 Br\n0.755902 0.736842 0.010220 O\n0.255902 0.263158 0.989780 O\n0.750424 0.060079 0.064466 O\n0.250424 0.939921 0.935534 O\n0.746021 0.367893 0.797325 O\n0.246021 0.632107 0.202675 O\n0.756206 0.274304 0.492476 O\n0.256206 0.725696 0.507524 O\n0.779403 0.880905 0.541918 O\n0.279403 0.119095 0.458082 O\n0.595976 0.761806 0.441938 O\n0.095976 0.238194 0.558062 O\n0.421284 0.478981 0.726064 O\n0.921284 0.521019 0.273936 O\n0.480209 0.004806 0.193049 O\n0.980209 0.995194 0.806951 O\n",
"nsites": 56,
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"elements": [
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"Br",
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],
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"density": 1.6614590423909632,
"density_atomic": 0.09157008634850636,
"volume": 611.5534257210345,
"volume_molar": 6.57653716420049,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
"energy": -273.26558834,
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"updated_at": "2021-11-28T01:34:23.877000Z",
"spacegroup": 4
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{
"id": "mp-28242",
"created_at": "2022-09-04T14:39:22.630371Z",
"structure_string": "Tl12 S2 Cl8\n1.0\n8.708906 0.000000 0.000000\n0.000000 8.708906 0.000000\n0.000000 0.000000 9.377562\nTl S Cl\n12 2 8\ndirect\n0.680621 0.889809 0.500000 Tl\n0.319379 0.110191 0.500000 Tl\n0.610191 0.819379 0.000000 Tl\n0.110191 0.680621 0.500000 Tl\n0.889809 0.319379 0.500000 Tl\n0.180621 0.610191 0.000000 Tl\n0.819379 0.389809 0.000000 Tl\n0.389809 0.180621 0.000000 Tl\n0.000000 0.000000 0.803883 Tl\n0.500000 0.500000 0.696117 Tl\n0.000000 0.000000 0.196117 Tl\n0.500000 0.500000 0.303883 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.175556 0.324444 0.750000 Cl\n0.675556 0.175556 0.750000 Cl\n0.324444 0.824444 0.750000 Cl\n0.824444 0.675556 0.750000 Cl\n0.824444 0.675556 0.250000 Cl\n0.324444 0.824444 0.250000 Cl\n0.675556 0.175556 0.250000 Cl\n0.175556 0.324444 0.250000 Cl\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Tl12 S2 Cl8",
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{
"id": "mp-1216816",
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"structure_string": "Tl1 Sb1 Pb1 S3\n1.0\n-4.127877 -0.009961 0.629965\n0.004657 -4.096513 0.057003\n5.255748 -0.139864 10.937961\nTl Sb Pb S\n1 1 1 3\ndirect\n0.434602 0.740097 0.676708 Tl\n0.682545 0.255635 0.385094 Sb\n0.940090 0.778457 0.117660 Pb\n0.864803 0.243494 0.596485 S\n0.087251 0.750896 0.367243 S\n0.410009 0.272421 0.126909 S\n",
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{
"id": "mp-1224853",
"created_at": "2022-09-04T14:39:08.200951Z",
"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
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{
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"created_at": "2022-09-04T14:39:21.443088Z",
"structure_string": "Rb6 Al2 O6\n1.0\n5.827132 3.668625 0.000000\n-5.827132 3.668625 0.000000\n0.000000 1.699275 6.683860\nRb Al O\n6 2 6\ndirect\n0.629384 0.629384 0.654088 Rb\n0.370616 0.370616 0.345912 Rb\n0.200276 0.799724 0.500000 Rb\n0.799724 0.200276 0.500000 Rb\n0.265208 0.734792 0.000000 Rb\n0.734792 0.265208 0.000000 Rb\n0.155569 0.155569 0.853503 Al\n0.844431 0.844431 0.146497 Al\n0.398103 0.146870 0.738315 O\n0.853130 0.601897 0.261685 O\n0.601897 0.853130 0.261685 O\n0.146870 0.398103 0.738315 O\n0.100092 0.100092 0.131002 O\n0.899908 0.899908 0.868998 O\n",
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{
"id": "mp-28728",
"created_at": "2022-09-04T14:39:21.428530Z",
"structure_string": "K24 Sn12 As20\n1.0\n10.881378 0.000000 0.000000\n0.000000 11.138575 0.000000\n0.000000 0.000000 15.038225\nK Sn As\n24 12 20\ndirect\n0.792080 0.895115 0.852696 K\n0.292080 0.104885 0.647304 K\n0.207920 0.895115 0.147304 K\n0.707920 0.104885 0.352696 K\n0.707920 0.104885 0.647304 K\n0.207920 0.895115 0.852696 K\n0.292080 0.104885 0.352696 K\n0.792080 0.895115 0.147304 K\n0.000000 0.588668 0.780395 K\n0.500000 0.411332 0.719605 K\n0.000000 0.588668 0.219605 K\n0.500000 0.411332 0.280395 K\n0.797996 0.300018 0.148517 K\n0.297996 0.699982 0.351483 K\n0.202004 0.300018 0.851483 K\n0.702004 0.699982 0.648517 K\n0.702004 0.699982 0.351483 K\n0.202004 0.300018 0.148517 K\n0.297996 0.699982 0.648517 K\n0.797996 0.300018 0.851483 K\n0.000000 0.099380 0.000000 K\n0.500000 0.900620 0.500000 K\n0.500000 0.417717 0.000000 K\n0.000000 0.582283 0.500000 K\n0.500000 0.732631 0.897690 Sn\n0.000000 0.267369 0.602310 Sn\n0.500000 0.732631 0.102310 Sn\n0.000000 0.267369 0.397690 Sn\n0.500000 0.119299 0.874415 Sn\n0.000000 0.880701 0.625585 Sn\n0.500000 0.119299 0.125585 Sn\n0.669049 0.395768 0.500000 Sn\n0.169049 0.604232 0.000000 Sn\n0.330951 0.395768 0.500000 Sn\n0.830951 0.604232 0.000000 Sn\n0.000000 0.880701 0.374415 Sn\n0.000000 0.089382 0.725591 As\n0.500000 0.910618 0.225591 As\n0.000000 0.089382 0.274409 As\n0.692534 0.592013 0.855783 As\n0.500000 0.910618 0.774409 As\n0.192534 0.407987 0.644217 As\n0.307466 0.592013 0.144217 As\n0.807466 0.407987 0.355783 As\n0.807466 0.407987 0.644217 As\n0.307466 0.592013 0.855783 As\n0.192534 0.407987 0.355783 As\n0.692534 0.592013 0.144217 As\n0.682082 0.101129 0.000000 As\n0.182082 0.898871 0.500000 As\n0.317918 0.101129 0.000000 As\n0.817918 0.898871 0.500000 As\n0.000000 0.782489 0.000000 As\n0.500000 0.217511 0.500000 As\n0.000000 0.425851 0.000000 As\n0.500000 0.574149 0.500000 As\n",
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"formula_full": "K24 Sn12 As20",
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}