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{
"id": "jvasp-29975",
"created_at": "2022-09-04T14:38:34.227645Z",
"updated_at": "2022-09-04T14:38:34.227661Z",
"structure_string": "Bi2 Te4 Pb1\n1.0\n4.471236 0.018216 13.704688\n2.194218 3.895856 13.704688\n0.031021 0.018216 14.415598\nBi Te Pb\n2 4 1\ndirect\n0.427300 0.427301 0.427299 Bi\n0.572700 0.572702 0.572699 Bi\n0.133871 0.133872 0.133871 Te\n0.287260 0.287261 0.287260 Te\n0.712740 0.712742 0.712738 Te\n0.866128 0.866131 0.866127 Te\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Mg4 Mn2 Ga6\n1.0\n5.051197 -0.002126 0.000000\n-2.194369 4.549652 0.000000\n0.000000 -0.000000 8.438482\nMg Mn Ga\n4 2 6\ndirect\n0.672569 0.327430 0.066319 Mg\n0.327431 0.672569 0.933680 Mg\n0.327431 0.672569 0.566319 Mg\n0.672569 0.327430 0.433681 Mg\n0.845622 0.154378 0.750000 Mn\n0.154378 0.845621 0.250000 Mn\n0.831190 0.639150 0.750000 Ga\n0.168810 0.360849 0.250000 Ga\n0.360849 0.168809 0.750000 Ga\n0.639151 0.831189 0.250000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "jvasp-36974",
"created_at": "2022-09-04T14:38:34.224906Z",
"updated_at": "2022-09-04T14:38:34.224931Z",
"structure_string": "K2 Ge2 Cl6\n1.0\n6.360837 -0.147056 3.427449\n1.980182 6.046549 3.427449\n-0.207914 -0.147056 7.222494\nK Ge Cl\n2 2 6\ndirect\n0.264327 0.264326 0.264326 K\n0.764327 0.764325 0.764326 K\n0.999802 0.999800 0.999801 Ge\n0.499802 0.499800 0.499801 Ge\n0.217602 0.862875 0.683896 Cl\n0.862876 0.683896 0.217602 Cl\n0.683897 0.217600 0.862875 Cl\n0.183897 0.362874 0.717601 Cl\n0.717602 0.183895 0.362875 Cl\n0.362875 0.717601 0.183896 Cl\n",
"nsites": 10,
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"formula_full": "K2 Ge2 Cl6",
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"spacegroup": 161
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{
"id": "jvasp-34414",
"created_at": "2022-09-04T14:38:34.221146Z",
"updated_at": "2022-09-04T14:38:34.221171Z",
"structure_string": "Al1 Mo4 S8\n1.0\n6.010295 0.015965 3.443832\n2.003311 5.666626 3.443832\n0.022514 0.015965 6.926986\nAl Mo S\n1 4 8\ndirect\n0.004152 0.004152 0.004152 Al\n0.401789 0.401789 0.811240 Mo\n0.401798 0.401798 0.401798 Mo\n0.811239 0.401790 0.401789 Mo\n0.401789 0.811240 0.401789 Mo\n0.638126 0.638126 0.638126 S\n0.102229 0.638131 0.638131 S\n0.638131 0.102230 0.638131 S\n0.138447 0.601282 0.138447 S\n0.138441 0.138441 0.138441 S\n0.138447 0.138447 0.601282 S\n0.601281 0.138448 0.138447 S\n0.638131 0.638132 0.102229 S\n",
"nsites": 13,
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],
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"density": 4.714150816868321,
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"volume": 235.0399670117032,
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{
"id": "jvasp-10589",
"created_at": "2022-09-04T14:38:34.218754Z",
"updated_at": "2022-09-04T14:38:34.218784Z",
"structure_string": "Ba8 Si4\n1.0\n5.380712 0.000000 0.000000\n0.000000 8.415707 0.000000\n0.000000 0.000000 10.148791\nBa Si\n8 4\ndirect\n0.750000 0.478627 0.672730 Ba\n0.250000 0.521373 0.327270 Ba\n0.750000 0.978627 0.827270 Ba\n0.250000 0.021373 0.172730 Ba\n0.250000 0.146911 0.582738 Ba\n0.750000 0.853089 0.417262 Ba\n0.250000 0.646912 0.917262 Ba\n0.750000 0.353089 0.082738 Ba\n0.250000 0.748237 0.602256 Si\n0.750000 0.251764 0.397744 Si\n0.250000 0.248237 0.897744 Si\n0.750000 0.751764 0.102256 Si\n",
"nsites": 12,
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"elements": [
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"volume": 459.56258424311466,
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{
"id": "jvasp-54963",
"created_at": "2022-09-04T14:38:34.218676Z",
"updated_at": "2022-09-04T14:38:34.218701Z",
"structure_string": "Nd1 Tl1\n1.0\n3.885646 0.000000 -0.000000\n-0.000000 3.885646 0.000000\n0.000000 0.000000 3.885646\nNd Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500001 0.500001 0.500001 Tl\n",
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{
"id": "jvasp-58463",
"created_at": "2022-09-04T14:38:34.215467Z",
"updated_at": "2022-09-04T14:38:34.215493Z",
"structure_string": "Ti4 Al2 O8\n1.0\n5.141406 0.042670 2.899214\n1.713298 4.847730 2.899214\n0.059808 0.042670 5.902197\nTi Al O\n4 2 8\ndirect\n0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 -0.000001 Ti\n0.000000 0.000000 0.500000 Ti\n0.625007 0.625006 0.625005 Al\n0.374994 0.374994 0.374993 Al\n0.256366 0.747885 0.747884 O\n0.252115 0.252115 0.743635 O\n0.252115 0.743635 0.252114 O\n0.252117 0.252117 0.252117 O\n0.747886 0.747885 0.256363 O\n0.743636 0.252115 0.252114 O\n0.747886 0.256365 0.747884 O\n0.747884 0.747883 0.747882 O\n",
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"volume": 145.41847517128886,
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"spacegroup": 227
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{
"id": "jvasp-118501",
"created_at": "2022-09-04T14:38:34.211642Z",
"updated_at": "2022-09-04T14:38:34.211676Z",
"structure_string": "H2 S1\n1.0\n3.770616 0.209849 -0.301589\n0.118747 -2.373086 -0.163781\n1.140109 -2.072196 -3.820759\nH S\n2 1\ndirect\n0.586119 0.773487 0.480883 H\n0.377772 0.565649 0.689029 H\n0.981931 0.169624 0.084895 S\n",
"nsites": 3,
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"spacegroup": 65
},
{
"id": "jvasp-24214",
"created_at": "2022-09-04T14:38:34.211040Z",
"updated_at": "2022-09-04T14:38:34.211057Z",
"structure_string": "P6 Au4\n1.0\n4.743437 -0.019365 0.559498\n1.612347 5.243655 2.227583\n-0.000381 0.003447 7.861159\nP Au\n6 4\ndirect\n0.526493 0.685984 -0.000000 P\n0.473509 0.314016 -0.000000 P\n0.180103 0.449232 0.756020 P\n0.819899 0.794748 0.756020 P\n0.180103 0.205252 0.243980 P\n0.819898 0.550768 0.243980 P\n0.000001 0.889577 0.220845 Au\n0.000000 0.110423 0.779155 Au\n0.500001 0.500000 0.500000 Au\n0.500000 0.000001 0.500000 Au\n",
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"elements": [
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{
"id": "jvasp-21726",
"created_at": "2022-09-04T14:38:34.210007Z",
"updated_at": "2022-09-04T14:38:34.210031Z",
"structure_string": "Ca4 Ga4 Au4\n1.0\n4.561345 0.000000 0.000000\n-0.000000 7.257510 0.000000\n0.000000 0.000000 7.775772\nCa Ga Au\n4 4 4\ndirect\n0.750001 0.494267 0.796715 Ca\n0.250000 0.005733 0.296715 Ca\n0.750001 0.994267 0.703284 Ca\n0.250000 0.505733 0.203285 Ca\n0.250000 0.185285 0.919474 Ga\n0.750001 0.314715 0.419474 Ga\n0.250000 0.685285 0.580525 Ga\n0.750001 0.814715 0.080525 Ga\n0.250000 0.790383 0.908381 Au\n0.750001 0.209617 0.091619 Au\n0.250000 0.290383 0.591618 Au\n0.750001 0.709617 0.408381 Au\n",
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{
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"created_at": "2022-09-04T14:38:34.204159Z",
"updated_at": "2022-09-04T14:38:34.204186Z",
"structure_string": "Sr4 Sm2 Nb2 O12\n1.0\n0.000000 5.878001 0.000892\n6.019005 0.000000 0.000000\n0.000000 -5.840050 -8.379905\nSr Sm Nb O\n4 2 2 12\ndirect\n0.739691 0.955082 0.250972 Sr\n0.260309 0.455081 0.249028 Sr\n0.260309 0.044919 0.749028 Sr\n0.739690 0.544920 0.750971 Sr\n-0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.269424 0.810126 0.546859 O\n0.730575 0.310126 0.953141 O\n0.825685 0.533116 0.231975 O\n0.174315 0.033116 0.268025 O\n0.174315 0.466884 0.768025 O\n0.632890 0.723018 0.446868 O\n0.367110 0.276983 0.553131 O\n0.632890 0.776983 0.946868 O\n0.269424 0.689875 0.046859 O\n0.367110 0.223018 0.053132 O\n0.825684 0.966885 0.731975 O\n0.730575 0.189875 0.453141 O\n",
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{
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"created_at": "2022-09-04T14:38:34.203815Z",
"updated_at": "2022-09-04T14:38:34.203841Z",
"structure_string": "Cu4 P16 Se16 I4\n1.0\n9.513112 -0.127664 -0.000000\n-2.050875 9.290291 0.000000\n-0.000000 0.000000 12.503787\nCu P Se I\n4 16 16 4\ndirect\n0.904991 0.095009 0.500000 Cu\n0.595009 0.404991 0.000000 Cu\n0.404991 0.595009 0.000000 Cu\n0.095008 0.904991 0.500000 Cu\n0.755783 0.540382 0.259888 P\n0.255784 0.040382 0.240113 P\n0.540382 0.755784 0.259888 P\n0.244216 0.459617 0.740113 P\n0.716152 0.353295 0.145840 P\n0.459617 0.244217 0.740113 P\n0.959617 0.744217 0.759888 P\n0.146705 0.783848 0.645840 P\n0.646706 0.283848 0.854160 P\n0.744216 0.959618 0.759888 P\n0.783848 0.146706 0.645840 P\n0.040382 0.255784 0.240113 P\n0.216152 0.853294 0.354160 P\n0.853294 0.216153 0.354160 P\n0.353294 0.716152 0.145840 P\n0.283847 0.646706 0.854160 P\n0.850752 0.446571 0.407281 Se\n0.553429 0.149248 0.592719 Se\n0.350752 0.946571 0.092719 Se\n0.016576 0.016576 0.190972 Se\n0.149248 0.553429 0.592719 Se\n0.946570 0.350752 0.092719 Se\n0.446570 0.850752 0.407281 Se\n0.983423 0.983424 0.809028 Se\n0.516576 0.516576 0.309028 Se\n0.349444 0.849445 0.750000 Se\n0.053429 0.649248 0.907281 Se\n0.649248 0.053430 0.907281 Se\n0.483423 0.483424 0.690972 Se\n0.650555 0.150556 0.250000 Se\n0.849444 0.349445 0.750000 Se\n0.150555 0.650555 0.250000 Se\n0.310623 0.310623 0.015165 I\n0.810623 0.810623 0.484835 I\n0.189377 0.189377 0.515166 I\n0.689377 0.689377 0.984835 I\n",
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],
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}
]
}