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{
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{
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{
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"structure_string": "Cs4 S12\n1.0\n4.839427 0.000000 0.000000\n0.082619 9.499974 0.000000\n1.011882 0.872025 11.748592\nCs S\n4 12\ndirect\n0.950782 0.676216 0.096209 Cs\n0.049218 0.323784 0.903791 Cs\n0.893869 0.310507 0.385897 Cs\n0.106131 0.689493 0.614103 Cs\n0.470528 0.344988 0.145772 S\n0.529472 0.655012 0.854228 S\n0.428377 0.614298 0.329680 S\n0.571623 0.385702 0.670320 S\n0.483573 0.138846 0.104056 S\n0.516427 0.861154 0.895944 S\n0.207895 0.016516 0.211576 S\n0.792105 0.983484 0.788424 S\n0.365411 0.964462 0.369846 S\n0.634589 0.035538 0.630154 S\n0.633515 0.791873 0.362035 S\n0.366485 0.208127 0.637965 S\n",
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{
"id": "mp-1096399",
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{
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"structure_string": "Er2 O6\n1.0\n3.221461 -5.579733 0.000000\n3.221461 5.579733 0.000000\n0.000000 0.000000 3.372533\nEr O\n2 6\ndirect\n0.666667 0.333333 0.750000 Er\n0.333333 0.666667 0.250000 Er\n0.577452 0.635181 0.750000 O\n0.422548 0.364819 0.250000 O\n0.057729 0.422548 0.750000 O\n0.942271 0.577452 0.250000 O\n0.364819 0.942271 0.750000 O\n0.635181 0.057729 0.250000 O\n",
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{
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"structure_string": "Ge4 H16\n1.0\n7.908876 0.000000 0.000000\n0.000000 8.732821 0.000000\n0.000000 0.000000 4.844175\nGe H\n4 16\ndirect\n0.508438 0.856142 0.148609 Ge\n0.991562 0.143858 0.648609 Ge\n0.008438 0.643858 0.851391 Ge\n0.491562 0.356142 0.351391 Ge\n0.374837 0.823265 0.369540 H\n0.125163 0.176735 0.869540 H\n0.874837 0.676735 0.630460 H\n0.625163 0.323265 0.130460 H\n0.673106 0.902815 0.291504 H\n0.826894 0.097185 0.791504 H\n0.173106 0.597185 0.708496 H\n0.326894 0.402815 0.208496 H\n0.537963 0.710940 0.977251 H\n0.962037 0.289060 0.477251 H\n0.037963 0.789060 0.022749 H\n0.462037 0.210940 0.522749 H\n0.451446 0.986410 0.958181 H\n0.048554 0.013590 0.458181 H\n0.951446 0.513590 0.041819 H\n0.548554 0.486410 0.541819 H\n",
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{
"id": "mp-539",
"created_at": "2022-09-04T14:47:16.210592Z",
"structure_string": "Ga4 S6\n1.0\n3.269153 5.710871 0.000000\n-3.269153 5.710871 0.000000\n0.000000 3.676809 6.098829\nGa S\n4 6\ndirect\n0.137771 0.268204 0.380766 Ga\n0.268204 0.137771 0.880766 Ga\n0.445467 0.641501 0.370376 Ga\n0.641501 0.445467 0.870376 Ga\n0.426657 0.253760 0.497025 S\n0.253760 0.426657 0.997025 S\n0.760137 0.584147 0.486797 S\n0.584147 0.760137 0.986797 S\n0.911535 0.092820 0.016036 S\n0.092820 0.911535 0.516036 S\n",
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{
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"structure_string": "Mg6 Ti2 B4 O16\n1.0\n3.128602 0.000000 0.000000\n0.000000 9.388496 0.000000\n0.000000 0.000000 9.502219\nMg Ti B O\n6 2 4 16\ndirect\n0.000000 0.897726 0.432255 Mg\n0.000000 0.397726 0.567745 Mg\n0.500000 0.103249 0.063945 Mg\n0.500000 0.603249 0.936055 Mg\n0.000000 0.371034 0.181059 Mg\n0.000000 0.871034 0.818941 Mg\n0.500000 0.608525 0.314628 Ti\n0.500000 0.108525 0.685372 Ti\n0.500000 0.669898 0.620360 B\n0.500000 0.169898 0.379640 B\n0.000000 0.329286 0.881817 B\n0.000000 0.829286 0.118183 B\n0.500000 0.750700 0.493960 O\n0.500000 0.250700 0.506040 O\n0.000000 0.248447 0.003472 O\n0.000000 0.748447 0.996528 O\n0.500000 0.525786 0.610126 O\n0.500000 0.025786 0.389874 O\n0.000000 0.472820 0.885042 O\n0.000000 0.972820 0.114958 O\n0.000000 0.503307 0.369304 O\n0.000000 0.003307 0.630696 O\n0.500000 0.522046 0.144630 O\n0.500000 0.022046 0.855370 O\n0.000000 0.757964 0.252490 O\n0.000000 0.257964 0.747510 O\n0.500000 0.239213 0.250335 O\n0.500000 0.739213 0.749665 O\n",
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{
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{
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},
{
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"elements": [
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],
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"formula_full": "Ti1 Ru1",
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},
{
"id": "mp-680154",
"created_at": "2022-09-04T14:46:53.885936Z",
"structure_string": "Rb12 Ti6 Ge18 O54\n1.0\n6.168221 -10.683672 0.000000\n6.168221 10.683672 0.000000\n0.000000 0.000000 10.662232\nRb Ti Ge O\n12 6 18 54\ndirect\n0.632753 0.646982 0.471480 Rb\n0.646982 0.632753 0.028520 Rb\n0.985771 0.632753 0.528520 Rb\n0.367247 0.014229 0.028520 Rb\n0.353018 0.985771 0.471480 Rb\n0.014229 0.367247 0.471480 Rb\n0.646982 0.014229 0.528520 Rb\n0.014229 0.646982 0.971480 Rb\n0.632753 0.985771 0.971480 Rb\n0.353018 0.367247 0.971480 Rb\n0.985771 0.353018 0.028520 Rb\n0.367247 0.353018 0.528520 Rb\n0.333333 0.666667 0.007776 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.492224 Ti\n0.333333 0.666667 0.507776 Ti\n0.666667 0.333333 0.992224 Ti\n0.000000 0.000000 0.000000 Ti\n0.833180 0.287094 0.750124 Ge\n0.546086 0.833180 0.249876 Ge\n0.833180 0.546086 0.250124 Ge\n0.287094 0.833180 0.749876 Ge\n0.712906 0.166820 0.250124 Ge\n0.166820 0.453914 0.749876 Ge\n0.184007 0.184007 0.750000 Ge\n0.453914 0.287094 0.250124 Ge\n0.453914 0.166820 0.750124 Ge\n0.712906 0.546086 0.750124 Ge\n0.287094 0.453914 0.249876 Ge\n0.184007 0.000000 0.250000 Ge\n0.000000 0.184007 0.250000 Ge\n0.815993 0.815993 0.250000 Ge\n0.166820 0.712906 0.249876 Ge\n0.000000 0.815993 0.750000 Ge\n0.815993 0.000000 0.750000 Ge\n0.546086 0.712906 0.749876 Ge\n0.637068 0.637068 0.750000 O\n0.219484 0.874909 0.220495 O\n0.042078 0.896489 0.891058 O\n0.219484 0.344575 0.720495 O\n0.646966 0.197210 0.381923 O\n0.874909 0.655425 0.779505 O\n0.783684 0.305264 0.601920 O\n0.000000 0.637068 0.250000 O\n0.305264 0.783684 0.898080 O\n0.478420 0.694736 0.898080 O\n0.000000 0.362932 0.750000 O\n0.125091 0.344575 0.220495 O\n0.957922 0.854411 0.608942 O\n0.521580 0.305264 0.101920 O\n0.694736 0.216316 0.101920 O\n0.216316 0.521580 0.898080 O\n0.655425 0.780516 0.220495 O\n0.042078 0.145589 0.391058 O\n0.145589 0.103511 0.608942 O\n0.550244 0.197210 0.881923 O\n0.305264 0.521580 0.398080 O\n0.637068 0.000000 0.250000 O\n0.646966 0.449756 0.881923 O\n0.854411 0.957922 0.891058 O\n0.694736 0.478420 0.601920 O\n0.478420 0.783684 0.398080 O\n0.103511 0.145589 0.891058 O\n0.449756 0.802790 0.118077 O\n0.896489 0.854411 0.108942 O\n0.216316 0.694736 0.398080 O\n0.802790 0.353034 0.881923 O\n0.780516 0.125091 0.779505 O\n0.783684 0.478420 0.101920 O\n0.344575 0.125091 0.279505 O\n0.353034 0.550244 0.118077 O\n0.550244 0.353034 0.381923 O\n0.854411 0.896489 0.391058 O\n0.197210 0.550244 0.618077 O\n0.362932 0.000000 0.750000 O\n0.896489 0.042078 0.608942 O\n0.874909 0.219484 0.279505 O\n0.780516 0.655425 0.279505 O\n0.362932 0.362932 0.250000 O\n0.197210 0.646966 0.118077 O\n0.521580 0.216316 0.601920 O\n0.125091 0.780516 0.720495 O\n0.103511 0.957922 0.391058 O\n0.957922 0.103511 0.108942 O\n0.449756 0.646966 0.618077 O\n0.344575 0.219484 0.779505 O\n0.353034 0.802790 0.618077 O\n0.145589 0.042078 0.108942 O\n0.655425 0.874909 0.720495 O\n0.802790 0.449756 0.381923 O\n",
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"elements": [
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],
"chemical_system": "Ge-O-Rb-Ti",
"density": 4.117242448024545,
"density_atomic": 0.0640448059062637,
"volume": 1405.2661839856999,
"volume_molar": 9.403011961366603,
"formula_full": "Rb12 Ti6 Ge18 O54",
"formula_reduced": "Rb2Ti(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -620.05538412,
"energy_per_atom": -6.889504268,
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"updated_at": "2021-11-28T01:37:43.213000Z",
"spacegroup": 165
}
]
}