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{
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{
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{
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"structure_string": "Ca8 In6 Au20\n1.0\n5.112785 -6.999297 0.000000\n5.112785 6.999297 0.000000\n0.000000 0.000000 10.323590\nCa In Au\n8 6 20\ndirect\n0.697476 0.302524 0.000000 Ca\n0.197476 0.802524 0.500000 Ca\n0.802893 0.802893 0.297882 Ca\n0.302893 0.302893 0.202118 Ca\n0.802524 0.197476 0.500000 Ca\n0.302524 0.697476 0.000000 Ca\n0.697107 0.697107 0.797882 Ca\n0.197107 0.197107 0.702118 Ca\n0.519335 0.019335 0.250000 In\n0.980665 0.480665 0.750000 In\n0.000000 0.000000 0.000000 In\n0.019335 0.519335 0.250000 In\n0.480665 0.980665 0.750000 In\n0.500000 0.500000 0.500000 In\n0.151794 0.434036 0.481918 Au\n0.901817 0.901817 0.595804 Au\n0.565964 0.848206 0.518082 Au\n0.885880 0.168628 0.207482 Au\n0.385880 0.668628 0.292518 Au\n0.668628 0.385880 0.292518 Au\n0.401817 0.401817 0.904196 Au\n0.934036 0.651794 0.018082 Au\n0.331372 0.614120 0.707482 Au\n0.348206 0.065964 0.981918 Au\n0.598183 0.598183 0.095804 Au\n0.651794 0.934036 0.018082 Au\n0.098183 0.098183 0.404196 Au\n0.614120 0.331372 0.707482 Au\n0.114120 0.831372 0.792518 Au\n0.065964 0.348206 0.981918 Au\n0.848206 0.565964 0.518082 Au\n0.168628 0.885880 0.207482 Au\n0.434036 0.151794 0.481918 Au\n0.831372 0.114120 0.792518 Au\n",
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"formula_full": "Ca8 In6 Au20",
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{
"id": "mp-1517289",
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"structure_string": "Sr1 Ca1 Nd1 Fe1 O6\n1.0\n0.000000 -4.023372 -4.023372\n4.023372 0.000000 -4.023372\n4.023372 -4.023372 0.000000\nSr Ca Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Fe\n0.730346 0.269654 0.269654 O\n0.269654 0.730346 0.730346 O\n0.730346 0.269654 0.730346 O\n0.269654 0.730346 0.269654 O\n0.730346 0.730346 0.269654 O\n0.269654 0.269654 0.730346 O\n",
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"formula_full": "Sr1 Ca1 Nd1 Fe1 O6",
"formula_reduced": "SrCaNdFeO6",
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"spacegroup": 216
},
{
"id": "mp-989519",
"created_at": "2022-09-04T14:39:39.966071Z",
"structure_string": "Cs2 Rb1 N1 F6\n1.0\n0.000000 4.566125 4.566125\n4.566125 0.000000 4.566125\n4.566125 4.566125 0.000000\nCs Rb N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 N\n0.202711 0.797289 0.797289 F\n0.202711 0.797289 0.202711 F\n0.797289 0.202711 0.797289 F\n0.797289 0.797289 0.202711 F\n0.202711 0.202711 0.797289 F\n0.797289 0.202711 0.202711 F\n",
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"N",
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"formula_full": "Cs2 Rb1 N1 F6",
"formula_reduced": "Cs2RbNF6",
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},
{
"id": "mp-1181662",
"created_at": "2022-09-04T14:39:39.635715Z",
"structure_string": "Cu8 H12 Cl4 O12\n1.0\n6.087343 0.000000 -1.065681\n0.000000 6.843541 0.000000\n-0.006750 0.000000 9.191377\nCu H Cl O\n8 12 4 12\ndirect\n0.259563 0.265370 0.248727 Cu\n0.759563 0.234630 0.748727 Cu\n0.740437 0.734630 0.751273 Cu\n0.240437 0.765370 0.251273 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.778274 0.184105 0.477374 H\n0.278274 0.315895 0.977374 H\n0.221726 0.815895 0.522626 H\n0.721726 0.684105 0.022626 H\n0.737453 0.792305 0.471353 H\n0.237453 0.707695 0.971353 H\n0.262547 0.207695 0.528647 H\n0.762547 0.292305 0.028647 H\n0.944338 0.020877 0.269155 H\n0.444338 0.479123 0.769155 H\n0.055662 0.979123 0.730845 H\n0.555662 0.520877 0.230845 H\n0.875939 0.494826 0.187183 Cl\n0.375939 0.005174 0.687183 Cl\n0.124061 0.505174 0.812817 Cl\n0.624061 0.994826 0.312817 Cl\n0.421330 0.519233 0.276683 O\n0.921330 0.980767 0.776683 O\n0.578670 0.480767 0.723317 O\n0.078670 0.019233 0.223317 O\n0.238898 0.321939 0.460275 O\n0.738898 0.178061 0.960275 O\n0.761102 0.678061 0.539725 O\n0.261102 0.821939 0.039725 O\n0.188904 0.708538 0.450234 O\n0.688904 0.791462 0.950234 O\n0.811096 0.291462 0.549766 O\n0.311096 0.208538 0.049766 O\n",
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"volume": 382.854175534343,
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"formula_full": "Cu8 H12 Cl4 O12",
"formula_reduced": "Cu2H3ClO3",
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"energy": -178.75722355,
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},
{
"id": "mp-677510",
"created_at": "2022-09-04T14:39:39.653961Z",
"structure_string": "Li2 Mg2 S2 O8 F2\n1.0\n5.309106 0.000000 0.000000\n-1.290738 6.271404 0.000000\n-2.006812 -2.668554 6.139024\nLi Mg S O F\n2 2 2 8 2\ndirect\n0.252739 0.685385 0.837583 Li\n0.747261 0.314615 0.162417 Li\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.416881 0.545920 0.361285 S\n0.583119 0.454080 0.638715 S\n0.165381 0.595926 0.377011 O\n0.226895 0.823896 0.114339 O\n0.351294 0.262974 0.607351 O\n0.365457 0.334637 0.169064 O\n0.634543 0.665363 0.830936 O\n0.648706 0.737026 0.392649 O\n0.773105 0.176104 0.885661 O\n0.834619 0.404074 0.622989 O\n0.136521 0.926817 0.751850 F\n0.863479 0.073183 0.248150 F\n",
"nsites": 16,
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"elements": [
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"density": 2.377161574943585,
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"formula_full": "Li2 Mg2 S2 O8 F2",
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{
"id": "mp-1176058",
"created_at": "2022-09-04T14:39:39.669435Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.836350 -0.127605 1.836388\n2.074209 9.906013 -2.307261\n-0.222621 -0.135473 5.878972\nLi Mn Co O\n9 2 5 16\ndirect\n0.501330 0.122502 0.936914 Li\n0.504010 0.378139 0.318193 Li\n0.503403 0.630610 0.685388 Li\n0.506061 0.865476 0.054739 Li\n0.501187 0.122701 0.438511 Li\n0.500138 0.382082 0.813054 Li\n0.493297 0.625935 0.197602 Li\n0.489743 0.866747 0.553334 Li\n0.002403 0.748315 0.626502 Li\n0.994569 0.998250 0.996495 Mn\n0.003536 0.250572 0.871598 Mn\n0.999118 0.251693 0.374839 Co\n0.004739 0.510389 0.748199 Co\n0.994217 0.749521 0.128457 Co\n0.998706 0.996595 0.499460 Co\n0.003294 0.504781 0.255626 Co\n0.235972 0.069907 0.746075 O\n0.208292 0.312449 0.093715 O\n0.247984 0.552632 0.471406 O\n0.228888 0.825675 0.868428 O\n0.199794 0.068250 0.224922 O\n0.243095 0.305782 0.606207 O\n0.230170 0.562276 0.983618 O\n0.217819 0.827154 0.350952 O\n0.766283 0.182920 0.133680 O\n0.785897 0.431001 0.511669 O\n0.761138 0.680252 0.914862 O\n0.753848 0.941639 0.261952 O\n0.794805 0.185700 0.651934 O\n0.773417 0.423106 0.007743 O\n0.768190 0.679354 0.389557 O\n0.784656 0.947592 0.784367 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"formula_full": "Ce3 Si3 Pt1",
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{
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"structure_string": "Li3 Sn11 Pd4\n1.0\n4.696893 -4.769428 0.000000\n4.696893 4.769428 0.000000\n0.000000 0.000000 8.723742\nLi Sn Pd\n3 11 4\ndirect\n0.499134 0.999840 0.500000 Li\n0.999840 0.499134 0.500000 Li\n0.330382 0.330382 0.000000 Li\n0.161557 0.161557 0.682826 Sn\n0.841644 0.841644 0.677379 Sn\n0.655744 0.341495 0.678915 Sn\n0.341495 0.655744 0.678915 Sn\n0.841644 0.841644 0.322621 Sn\n0.161557 0.161557 0.317174 Sn\n0.341495 0.655744 0.321085 Sn\n0.655744 0.341495 0.321085 Sn\n0.666212 0.666212 0.000000 Sn\n0.833663 0.168622 0.000000 Sn\n0.168622 0.833663 0.000000 Sn\n0.501540 0.999093 0.816538 Pd\n0.999093 0.501540 0.816538 Pd\n0.501540 0.999093 0.183462 Pd\n0.999093 0.501540 0.183462 Pd\n",
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{
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{
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],
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"density": 7.660582981158604,
"density_atomic": 0.05283306858318046,
"volume": 605.6812685339137,
"volume_molar": 11.398430796270585,
"formula_full": "Ge12 Ir8 S12",
"formula_reduced": "Ge3Ir2S3",
"formula_anonymous": "A2B3C3",
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{
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"structure_string": "K1 Te1 O5\n1.0\n3.953357 0.000000 0.000000\n0.000000 5.124641 0.000000\n0.000000 1.620490 6.070291\nK Te O\n1 1 5\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Te\n0.500000 0.655318 0.203709 O\n0.500000 0.344682 0.796291 O\n0.500000 0.892880 0.591915 O\n0.500000 0.107120 0.408085 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "K1 Te1 O5",
"formula_reduced": "KTeO5",
"formula_anonymous": "ABC5",
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]
}