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{
"id": "jvasp-57836",
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"structure_string": "Nd6 U2 Cl6 O12\n1.0\n4.704731 -8.148833 0.000000\n4.704731 8.148833 -0.000000\n-0.000000 -0.000000 5.568289\nNd U Cl O\n6 2 6 12\ndirect\n0.596021 0.908064 0.750000 Nd\n0.403979 0.091936 0.250000 Nd\n0.091936 0.687957 0.750000 Nd\n0.312043 0.403979 0.750000 Nd\n0.687957 0.596021 0.250000 Nd\n0.908064 0.312043 0.250000 Nd\n0.666667 0.333333 0.750000 U\n0.333333 0.666667 0.250000 U\n0.812342 0.753384 0.750000 Cl\n0.058958 0.812342 0.250000 Cl\n0.753384 0.941042 0.250000 Cl\n0.941042 0.187658 0.750000 Cl\n0.187658 0.246616 0.250000 Cl\n0.246616 0.058958 0.750000 Cl\n0.515046 0.364510 0.504641 O\n0.635490 0.150536 0.504641 O\n0.150536 0.515046 0.004641 O\n0.515046 0.364510 0.995359 O\n0.849464 0.484954 0.995359 O\n0.364510 0.849464 0.004641 O\n0.484954 0.635490 0.495359 O\n0.364510 0.849464 0.495359 O\n0.484954 0.635490 0.004641 O\n0.849464 0.484954 0.504641 O\n0.150536 0.515046 0.495359 O\n0.635490 0.150536 0.995359 O\n",
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{
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{
"id": "jvasp-104136",
"created_at": "2022-09-04T14:37:17.512445Z",
"updated_at": "2022-09-04T14:37:17.512466Z",
"structure_string": "H10 C14 S1\n1.0\n3.788712 -0.026151 0.643171\n1.001640 5.689407 0.199728\n0.086976 -0.038921 10.924244\nH C S\n10 14 1\ndirect\n0.150786 0.873011 0.259186 H\n0.059515 0.919231 0.679745 H\n0.534464 0.828464 0.089101 H\n0.163219 0.705575 0.068847 H\n0.412352 0.313171 0.900678 H\n0.237674 0.190305 0.545911 H\n0.530801 0.141218 0.326514 H\n0.658304 0.267952 0.677719 H\n0.822631 0.960772 0.903449 H\n0.871365 0.921097 0.476958 H\n0.781998 0.808967 0.854168 C\n0.018215 0.749541 0.444764 C\n0.910842 0.787929 0.726906 C\n0.177548 0.721079 0.320540 C\n0.035955 0.560523 0.528875 C\n0.609093 0.636480 0.919540 C\n0.700266 0.418691 0.727196 C\n0.371981 0.501855 0.275438 C\n0.563972 0.442828 0.853404 C\n0.218930 0.340036 0.482712 C\n0.554879 0.469773 0.145699 C\n0.385686 0.312022 0.360019 C\n0.458730 0.668143 0.056168 C\n0.877412 0.590481 0.661425 C\n0.856176 0.235039 0.100751 S\n",
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{
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"updated_at": "2022-09-04T14:36:13.788927Z",
"structure_string": "Al10 O15\n1.0\n5.602296 -0.006846 0.040685\n-2.801875 4.872792 0.014162\n-1.493431 -1.249238 9.122689\nAl O\n10 15\ndirect\n0.586550 0.254623 0.123323 Al\n0.904358 -0.013655 0.014375 Al\n0.949167 0.962722 0.310225 Al\n0.482527 0.481788 0.329867 Al\n0.755428 0.872665 0.630820 Al\n0.327566 0.426765 0.823782 Al\n0.398706 0.176795 0.557346 Al\n0.032235 0.520885 0.495282 Al\n0.836389 0.430635 0.825426 Al\n0.322346 0.910797 0.821606 Al\n0.531803 0.271097 0.926566 O\n0.598715 0.066012 0.689631 O\n0.112454 0.559917 0.696486 O\n0.031838 0.784096 0.924497 O\n0.663646 0.337906 0.442976 O\n0.164974 0.851403 0.437154 O\n0.257396 0.147314 0.186560 O\n0.137575 0.071460 0.690788 O\n0.678016 0.827016 0.434659 O\n0.728079 0.607620 0.200913 O\n0.535491 0.779495 0.915516 O\n0.185603 0.327938 0.431141 O\n0.786953 0.099624 0.169735 O\n0.596032 0.526213 0.690971 O\n0.036140 0.288842 0.920347 O\n",
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{
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"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
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{
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.977387 -0.073103 -0.193621\n-0.907975 4.232406 -0.080124\n-0.199501 0.042410 12.963957\nH Pb C O\n12 1 8 4\ndirect\n0.492461 0.221651 0.544822 H\n0.056109 0.129802 0.577075 H\n0.028759 0.148230 0.163149 H\n0.599813 0.080143 0.200528 H\n0.403367 0.705009 0.453029 H\n0.256245 0.180788 0.353365 H\n0.173917 0.672430 0.261871 H\n0.747195 0.604318 0.300194 H\n0.947298 0.655253 0.076474 H\n0.510986 0.563634 0.108758 H\n0.974394 0.636731 0.490386 H\n0.829489 0.112573 0.391663 H\n0.001636 0.892598 0.826785 Pb\n0.380417 0.528910 0.659790 C\n0.273819 0.326969 0.562037 C\n0.177921 0.515795 0.469693 C\n0.052775 0.303018 0.373485 C\n0.950604 0.482030 0.280062 C\n0.825331 0.269273 0.183857 C\n0.729510 0.458177 0.091523 C\n0.622712 0.256295 0.993769 C\n0.229462 0.439423 0.743080 O\n0.611096 0.784032 0.657892 O\n0.773438 0.345824 0.910446 O\n0.392057 0.001160 -0.004308 O\n",
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.923134 -0.089140 -0.367774\n-0.738019 4.298334 -0.126764\n-0.465087 -0.064299 13.092116\nH Pb C O\n12 1 8 4\ndirect\n0.534230 0.273074 0.567060 H\n0.085086 0.111352 0.560451 H\n0.081375 0.155365 0.161089 H\n0.653471 0.106004 0.193539 H\n0.405852 0.724505 0.468357 H\n0.347448 0.220436 0.359274 H\n0.231836 0.681428 0.262046 H\n0.802871 0.623384 0.292900 H\n0.994463 0.638181 0.067644 H\n0.575148 0.602440 0.104367 H\n-0.041493 0.624528 0.480507 H\n0.906115 0.120616 0.377936 H\n-0.005572 0.876777 0.826367 Pb\n0.261024 0.502821 0.666173 C\n0.274021 0.333116 0.565086 C\n0.190786 0.523576 0.471455 C\n0.117449 0.322166 0.370750 C\n0.010384 0.497812 0.276278 C\n0.878834 0.284142 0.179192 C\n0.771663 0.466346 0.086163 C\n0.608055 0.262673 0.990466 C\n0.047005 0.376741 0.725419 O\n0.446570 0.775304 0.688733 O\n0.688015 0.346541 0.901642 O\n0.391761 0.012634 -0.000386 O\n",
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"structure_string": "Li14 Mn2 O9\n1.0\n2.903684 -5.029327 0.000000\n2.903684 5.029327 -0.000000\n-0.000000 -0.000000 7.984642\nLi Mn O\n14 2 9\ndirect\n0.358589 0.297348 0.094730 Li\n0.641410 0.702650 0.905269 Li\n0.312329 0.373779 0.585681 Li\n0.061239 0.358589 0.905269 Li\n0.297348 0.938760 0.905269 Li\n0.938549 0.312328 0.414318 Li\n0.061450 0.687670 0.585681 Li\n0.626219 0.938548 0.585681 Li\n0.938760 0.641410 0.094730 Li\n0.000000 0.000000 0.260323 Li\n0.000000 0.000000 0.739676 Li\n0.687670 0.626219 0.414318 Li\n0.373780 0.061450 0.414318 Li\n0.702651 0.061239 0.094730 Li\n0.666666 0.333332 0.747036 Mn\n0.333332 0.666666 0.252963 Mn\n0.333332 0.666666 0.005660 O\n0.979642 0.310727 0.658609 O\n0.020356 0.689272 0.341391 O\n0.331084 0.020356 0.658609 O\n0.666666 0.333332 0.994340 O\n0.689271 0.668915 0.658609 O\n0.310728 0.331084 0.341391 O\n0.000000 0.000000 0.000000 O\n0.668915 0.979642 0.341391 O\n",
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"created_at": "2022-09-04T14:38:34.881068Z",
"updated_at": "2022-09-04T14:38:34.881096Z",
"structure_string": "Al4 B6 O15\n1.0\n6.528547 0.005448 -2.474475\n-3.585750 5.455672 -2.474475\n0.002936 0.005448 6.981757\nAl B O\n4 6 15\ndirect\n0.997796 0.997796 0.997797 Al\n0.916601 0.196752 0.707613 Al\n0.707612 0.916600 0.196753 Al\n0.196753 0.707611 0.916601 Al\n0.828980 0.725079 0.498426 B\n0.474131 0.142251 0.402497 B\n0.142251 0.402496 0.474131 B\n0.402496 0.474130 0.142251 B\n0.498425 0.828979 0.725080 B\n0.725079 0.498425 0.828980 B\n0.972500 0.758906 0.720083 O\n0.720082 0.972499 0.758907 O\n0.309545 0.609202 0.499228 O\n0.177541 0.255400 0.983140 O\n0.983140 0.177541 0.255401 O\n0.255400 0.983139 0.177541 O\n0.666853 0.123110 0.423191 O\n0.423190 0.666853 0.123110 O\n0.123110 0.423190 0.666854 O\n0.609203 0.499227 0.309546 O\n0.922151 0.473995 0.896748 O\n0.473995 0.896746 0.922151 O\n0.896747 0.922150 0.473996 O\n0.499228 0.309545 0.609203 O\n0.758907 0.720082 0.972501 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.752937875848543,
"density_atomic": 0.10040731568686645,
"volume": 248.98584160904988,
"volume_molar": 5.997711141667053,
"formula_full": "Al4 B6 O15",
"formula_reduced": "Al4(B2O5)3",
"formula_anonymous": "A4B6C15",
"energy_above_hull": 3.4513715680000003,
"spacegroup": 146
},
{
"id": "jvasp-111833",
"created_at": "2022-09-04T14:38:41.542432Z",
"updated_at": "2022-09-04T14:38:41.542448Z",
"structure_string": "Ba2 Tm2 Zn8 O13\n1.0\n6.382963 -0.010882 0.036288\n3.177876 5.535652 0.036288\n0.014446 0.008348 10.192299\nBa Tm Zn O\n2 2 8 13\ndirect\n0.169074 0.169074 0.939137 Ba\n0.838833 0.838833 0.435586 Ba\n0.143562 0.143562 0.299338 Tm\n0.834326 0.834326 0.808577 Tm\n0.340895 0.340895 0.649367 Zn\n0.676611 0.676611 0.127681 Zn\n0.525159 0.525159 0.370387 Zn\n0.497306 0.497306 0.881700 Zn\n0.852043 0.327827 0.626931 Zn\n0.658897 0.158703 0.120010 Zn\n0.158703 0.658897 0.120010 Zn\n0.327828 0.852043 0.626931 Zn\n0.535002 0.001132 0.648700 O\n0.666284 0.666284 0.936029 O\n0.511667 0.511667 0.683133 O\n0.499799 0.499799 0.182873 O\n0.001132 0.535002 0.648700 O\n0.154216 0.621237 0.930137 O\n-0.001257 0.510148 0.220867 O\n0.278868 0.823436 0.435302 O\n0.823436 0.278868 0.435302 O\n0.621236 0.154216 0.930137 O\n0.011419 0.011419 0.155959 O\n0.510148 -0.001258 0.220867 O\n0.024718 0.024718 0.724944 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Zn",
"O"
],
"chemical_system": "Ba-O-Tm-Zn",
"density": 6.190075965698128,
"density_atomic": 0.06935161475526777,
"volume": 360.48187325156783,
"volume_molar": 8.683490328597683,
"formula_full": "Ba2 Tm2 Zn8 O13",
"formula_reduced": "Ba2Tm2Zn8O13",
"formula_anonymous": "A2B2C8D13",
"energy_above_hull": 0.9800159656,
"spacegroup": 8
}
]
}