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{
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{
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"updated_at": "2022-09-04T14:36:34.097820Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.009845 0.000000 -0.961050\n0.000000 8.102666 0.000000\n-0.034668 0.000000 6.944317\nBa H O\n8 16 16\ndirect\n0.899086 0.125246 0.256650 Ba\n0.399085 0.374755 0.756650 Ba\n0.100915 0.874755 0.743350 Ba\n0.600915 0.625246 0.243350 Ba\n0.334116 0.031074 0.247074 Ba\n0.834116 0.468926 0.747074 Ba\n0.665884 0.968927 0.752926 Ba\n0.165884 0.531074 0.252926 Ba\n0.096608 0.241618 0.559085 H\n0.596609 0.258382 0.059085 H\n0.903392 0.758383 0.440915 H\n0.403392 0.741618 0.940916 H\n0.129247 0.268891 0.948843 H\n0.370753 0.768891 0.551158 H\n0.870753 0.731110 0.051158 H\n0.629247 0.231109 0.448842 H\n0.969091 0.159328 0.779630 H\n0.530909 0.659329 0.720371 H\n0.030909 0.840672 0.220371 H\n0.792841 0.402494 0.105868 H\n0.292840 0.097507 0.605868 H\n0.207160 0.597507 0.894133 H\n0.707160 0.902494 0.394133 H\n0.469091 0.340672 0.279629 H\n0.824166 0.748559 0.527020 O\n0.324166 0.751442 0.027019 O\n0.601877 0.342632 0.487600 O\n0.101876 0.157368 0.987601 O\n0.398124 0.657368 0.512400 O\n0.898124 0.842632 0.012400 O\n0.409191 0.350158 0.150348 O\n0.870397 0.478165 0.167436 O\n0.590809 0.649843 0.849652 O\n0.090809 0.850158 0.349652 O\n0.370397 0.021836 0.667436 O\n0.129603 0.521836 0.832565 O\n0.629603 0.978165 0.332564 O\n0.675834 0.248559 0.972981 O\n0.909191 0.149843 0.650349 O\n0.175834 0.251442 0.472981 O\n",
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{
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"structure_string": "Fe3 Pb8 F24\n1.0\n9.755077 2.713692 -2.700237\n-9.710386 2.815096 2.738474\n0.010565 0.022971 9.414152\nFe Pb F\n3 8 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.453212 0.540548 0.249665 Fe\n0.546788 0.459452 0.750334 Fe\n0.912730 0.081791 0.565209 Pb\n0.825433 0.176628 0.102224 Pb\n0.174567 0.823372 0.897775 Pb\n0.087270 0.918209 0.434790 Pb\n0.360848 0.625505 0.831548 Pb\n0.725409 0.283714 0.635379 Pb\n0.274591 0.716287 0.364621 Pb\n0.639153 0.374495 0.168451 Pb\n0.232729 0.153289 0.875141 F\n0.947276 0.125222 0.871649 F\n0.052725 0.874778 0.128350 F\n0.607752 0.501664 0.343250 F\n0.392248 0.498337 0.656749 F\n0.598423 0.775329 0.371837 F\n0.401578 0.224671 0.628162 F\n0.278574 0.301676 0.098486 F\n0.721426 0.698324 0.901513 F\n0.767271 0.846711 0.124858 F\n0.887066 0.245400 0.357220 F\n0.308660 0.583893 0.122703 F\n0.155308 0.239305 0.366261 F\n0.844692 0.760695 0.633738 F\n0.691340 0.416107 0.877296 F\n0.516074 0.972792 0.868631 F\n0.926959 0.558577 0.383009 F\n0.073042 0.441423 0.616990 F\n0.430010 0.070184 0.390009 F\n0.569991 0.929816 0.609990 F\n0.984071 0.530833 0.124948 F\n0.015929 0.469167 0.875051 F\n0.112935 0.754600 0.642779 F\n0.483927 0.027208 0.131368 F\n",
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{
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"created_at": "2022-09-04T14:37:01.114425Z",
"updated_at": "2022-09-04T14:37:01.114445Z",
"structure_string": "Sb10 I2 O14\n1.0\n3.415367 -5.915590 -0.000000\n3.415367 5.915590 0.000000\n-0.000000 -0.000000 12.543174\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.043844 Sb\n0.679405 0.035074 0.750000 Sb\n0.355668 0.320595 0.750000 Sb\n0.035074 0.679405 0.250000 Sb\n0.320595 0.355668 0.250000 Sb\n0.964927 0.644333 0.750000 Sb\n0.333333 0.666667 0.543844 Sb\n0.333333 0.666667 0.956156 Sb\n0.666667 0.333333 0.456156 Sb\n0.644333 0.964927 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.056678 0.500443 0.863049 O\n0.443764 0.943322 0.863049 O\n0.056678 0.500443 0.636951 O\n0.499558 0.556237 0.636951 O\n0.499558 0.556237 0.863049 O\n0.943322 0.443764 0.136951 O\n0.556237 0.499558 0.363049 O\n0.500443 0.056678 0.136951 O\n0.443764 0.943322 0.636951 O\n0.500443 0.056678 0.363049 O\n0.943322 0.443764 0.363049 O\n0.666667 0.333333 0.750000 O\n0.556237 0.499558 0.136951 O\n0.333333 0.666667 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:37:31.458501Z",
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"structure_string": "Ba4 I8\n1.0\n5.295642 0.000000 0.000000\n-0.000000 8.909377 0.000000\n0.000000 0.000000 10.743266\nBa I\n4 8\ndirect\n0.250000 0.748498 0.620482 Ba\n0.750000 0.251502 0.379518 Ba\n0.250000 0.248498 0.879518 Ba\n0.750000 0.751502 0.120482 Ba\n0.250000 0.527283 0.331559 I\n0.750000 0.472718 0.668441 I\n0.250000 0.027283 0.168441 I\n0.750000 0.972718 0.831560 I\n0.750000 0.856206 0.430337 I\n0.250000 0.143794 0.569663 I\n0.750000 0.356206 0.069663 I\n0.250000 0.643795 0.930338 I\n",
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{
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"structure_string": "Sr10 As6\n1.0\n4.504721 -7.802406 -0.000000\n4.504721 7.802406 0.000000\n-0.000000 -0.000000 7.211319\nSr As\n10 6\ndirect\n-0.000000 0.256403 0.750000 Sr\n-0.000000 0.743597 0.250000 Sr\n0.256403 0.256403 0.250000 Sr\n0.256403 -0.000000 0.750000 Sr\n0.743597 0.743597 0.750000 Sr\n0.743597 -0.000000 0.250000 Sr\n0.333333 0.666667 0.500000 Sr\n0.666667 0.333333 0.000000 Sr\n0.666667 0.333333 0.500000 Sr\n0.333333 0.666667 0.000000 Sr\n0.609201 -0.000000 0.750000 As\n0.609201 0.609201 0.250000 As\n-0.000000 0.390799 0.250000 As\n-0.000000 0.609201 0.750000 As\n0.390799 0.390799 0.750000 As\n0.390799 -0.000000 0.250000 As\n",
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"created_at": "2022-09-04T14:37:02.458539Z",
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"structure_string": "Sb10 I2 O14\n1.0\n3.415512 -5.915841 -0.000000\n3.415512 5.915841 -0.000000\n-0.000000 0.000000 12.544309\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.043863 Sb\n0.679398 0.035077 0.750000 Sb\n0.355679 0.320602 0.750000 Sb\n0.035077 0.679398 0.250000 Sb\n0.320602 0.355679 0.250000 Sb\n0.964922 0.644320 0.750000 Sb\n0.333333 0.666667 0.543863 Sb\n0.333333 0.666667 0.956137 Sb\n0.666667 0.333333 0.456137 Sb\n0.644320 0.964922 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.056674 0.500445 0.863045 O\n0.443771 0.943326 0.863045 O\n0.056674 0.500445 0.636955 O\n0.499554 0.556228 0.636955 O\n0.499554 0.556228 0.863045 O\n0.943326 0.443771 0.136955 O\n0.556228 0.499554 0.363045 O\n0.500445 0.056674 0.136955 O\n0.443771 0.943326 0.636955 O\n0.500445 0.056674 0.363045 O\n0.943326 0.443771 0.363045 O\n0.666667 0.333333 0.750000 O\n0.556228 0.499554 0.136955 O\n0.333333 0.666667 0.250000 O\n",
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{
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"structure_string": "Ce8 S8 Cl4 O2\n1.0\n9.251590 -0.038560 0.000000\n-4.743774 7.942922 0.000000\n-0.000000 -0.000000 6.915962\nCe S Cl O\n8 8 4 2\ndirect\n0.317781 0.682219 0.710503 Ce\n0.682219 0.317781 0.210504 Ce\n0.195418 0.804582 0.263305 Ce\n0.192817 0.391861 0.244177 Ce\n0.608139 0.807183 0.244177 Ce\n0.804582 0.195418 0.763305 Ce\n0.807183 0.608138 0.744177 Ce\n0.391862 0.192817 0.744177 Ce\n0.869771 0.130229 0.140785 S\n0.130230 0.869770 0.640785 S\n0.948455 0.469846 0.479005 S\n0.530154 0.051545 0.479005 S\n0.051545 0.530154 0.979005 S\n0.469846 0.948454 0.979005 S\n0.461117 0.538883 0.958052 S\n0.538883 0.461117 0.458052 S\n0.132179 0.263374 0.639861 Cl\n0.736626 0.867821 0.639861 Cl\n0.867821 0.736625 0.139861 Cl\n0.263374 0.132179 0.139861 Cl\n0.334068 0.665932 0.365167 O\n0.665933 0.334067 0.865167 O\n",
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{
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"structure_string": "Si12 P12\n1.0\n3.552551 0.000000 0.000000\n-1.776276 10.378144 0.000000\n0.000000 0.000000 13.750400\nSi P\n12 12\ndirect\n0.171065 0.342130 0.737479 Si\n0.798380 0.596761 0.665154 Si\n0.204577 0.409157 0.336868 Si\n0.795421 0.590842 0.836868 Si\n0.566971 0.133944 0.352011 Si\n0.433027 0.866056 0.852011 Si\n0.201619 0.403238 0.165154 Si\n0.436059 0.872122 0.680123 Si\n0.939535 0.879073 0.279847 Si\n0.060463 0.120927 0.779847 Si\n0.828934 0.657869 0.237479 Si\n0.563939 0.127878 0.180123 Si\n0.310025 0.620052 0.134842 P\n0.689974 0.379948 0.634842 P\n0.458627 0.917256 0.382520 P\n0.541371 0.082743 0.882520 P\n0.655118 0.310236 0.086784 P\n0.768529 0.537059 0.379833 P\n0.231469 0.462941 0.879833 P\n-0.000157 -0.000313 0.137105 P\n0.000157 0.000313 0.637105 P\n0.886527 0.773057 0.930393 P\n0.344880 0.689764 0.586784 P\n0.113471 0.226942 0.430393 P\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "P-Si",
"density": 2.321362762598493,
"density_atomic": 0.04734083306432657,
"volume": 506.96192792781824,
"volume_molar": 12.720817041426237,
"formula_full": "Si12 P12",
"formula_reduced": "SiP",
"formula_anonymous": "AB",
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"spacegroup": 36
},
{
"id": "jvasp-27075",
"created_at": "2022-09-04T14:38:02.793569Z",
"updated_at": "2022-09-04T14:38:02.793596Z",
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"elements": [
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],
"chemical_system": "Al-Li-O",
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"density_atomic": 0.11043233764277668,
"volume": 507.0978410431478,
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"formula_full": "Li4 Al20 O32",
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}
]
}