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{
"id": "jvasp-97336",
"created_at": "2022-09-04T14:35:43.240860Z",
"updated_at": "2022-09-04T14:35:43.240878Z",
"structure_string": "Sr8 Ta4 N12\n1.0\n6.011381 0.000000 0.244868\n3.005690 5.643799 0.122434\n0.017957 0.000000 12.599829\nSr Ta N\n8 4 12\ndirect\n0.846562 0.767824 0.076776 Sr\n0.056321 0.403863 0.358643 Sr\n0.943679 0.596137 0.641357 Sr\n0.460184 0.596137 0.858643 Sr\n0.614387 0.232176 0.576776 Sr\n0.153438 0.232176 0.923224 Sr\n0.385613 0.767824 0.423224 Sr\n0.539816 0.403863 0.141357 Sr\n0.768150 0.997306 0.836441 Ta\n0.231850 0.002694 0.163558 Ta\n0.765455 0.002694 0.336442 Ta\n0.234545 0.997306 0.663558 Ta\n0.500456 0.999088 0.750000 N\n0.804181 0.812889 0.460303 N\n0.617070 0.187111 0.960304 N\n0.004986 0.326825 0.125538 N\n0.668189 0.326825 0.374462 N\n0.995014 0.673175 0.874462 N\n0.331811 0.673175 0.625538 N\n0.087008 0.825984 0.250000 N\n0.912992 0.174016 0.750000 N\n0.499544 0.000912 0.250000 N\n0.382930 0.812889 0.039696 N\n0.195819 0.187111 0.539697 N\n",
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{
"id": "jvasp-85693",
"created_at": "2022-09-04T14:35:59.397096Z",
"updated_at": "2022-09-04T14:35:59.397113Z",
"structure_string": "Ca10 Ge6 H2\n1.0\n-3.854260 3.854260 7.193156\n3.854260 -3.854260 7.193156\n3.854260 3.854260 -7.193156\nCa Ge H\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.315804 0.482696 0.500000 Ca\n0.815804 0.315804 0.833108 Ca\n0.482697 0.982697 0.166892 Ca\n0.684197 0.517304 0.500000 Ca\n0.982697 0.815804 0.500000 Ca\n0.184197 0.684197 0.166892 Ca\n0.517304 0.017304 0.833108 Ca\n0.000000 0.000000 0.000000 Ca\n0.017304 0.184196 0.500000 Ca\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.881480 0.381480 0.262960 Ge\n0.118520 0.618520 0.737040 Ge\n0.381480 0.118520 0.500000 Ge\n0.618521 0.881480 0.500000 Ge\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.04211249951304605,
"volume": 427.4265410065193,
"volume_molar": 14.300126636117618,
"formula_full": "Ca10 Ge6 H2",
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"spacegroup": 140
},
{
"id": "jvasp-97013",
"created_at": "2022-09-04T14:36:31.357282Z",
"updated_at": "2022-09-04T14:36:31.357299Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n10.547526 0.000000 0.000000\n0.000000 8.136637 0.000000\n0.000000 0.000000 4.980353\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.811682 0.319878 0.751440 Li\n0.188318 0.680122 0.251440 Li\n0.688319 0.819878 0.251440 Li\n0.311682 0.180122 0.751440 Li\n0.655936 0.417430 0.245452 Al\n0.344065 0.582570 0.745452 Al\n0.844065 0.917431 0.745452 Al\n0.155935 0.082570 0.245452 Al\n0.858019 0.128774 0.244335 Si\n0.141981 0.871227 0.744335 Si\n0.641981 0.628774 0.744335 Si\n0.358019 0.371226 0.244335 Si\n0.482310 0.958693 0.113332 H\n0.982310 0.541308 0.113332 H\n0.017690 0.458693 0.613332 H\n0.517690 0.041308 0.613332 H\n0.469651 0.829197 0.360903 H\n0.969651 0.670804 0.360903 H\n0.030349 0.329196 0.860902 H\n0.530349 0.170804 0.860902 H\n0.019616 0.579720 0.284751 O\n0.980384 0.420281 0.784751 O\n0.170540 0.893330 0.067190 O\n0.829460 0.106671 0.567189 O\n0.329460 0.393330 0.567189 O\n0.670541 0.606671 0.067190 O\n0.184009 0.042761 0.590099 O\n0.815991 0.957240 0.090099 O\n0.315991 0.542761 0.090099 O\n0.272818 0.218817 0.127007 O\n0.727182 0.781184 0.627006 O\n0.227182 0.718817 0.627006 O\n0.772818 0.281184 0.127007 O\n0.006646 0.167826 0.179189 O\n0.993354 0.832174 0.679189 O\n0.493354 0.667826 0.679189 O\n0.506647 0.332174 0.179189 O\n0.519617 0.920281 0.284751 O\n0.684009 0.457239 0.590099 O\n0.480384 0.079719 0.784751 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.09358458514524011,
"volume": 427.4208186948882,
"volume_molar": 6.4349708348376415,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
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"spacegroup": 33
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{
"id": "jvasp-98735",
"created_at": "2022-09-04T14:35:57.570350Z",
"updated_at": "2022-09-04T14:35:57.570367Z",
"structure_string": "Ba3 Li4 Sn8\n1.0\n6.379012 0.000000 -2.298975\n-0.341280 6.775691 -0.946956\n-0.035183 -0.025426 9.901850\nBa Li Sn\n3 4 8\ndirect\n0.676951 0.315924 0.353902 Ba\n0.000000 0.000000 0.000000 Ba\n0.323049 0.684075 0.646097 Ba\n0.213026 0.134388 0.426052 Li\n0.786974 0.865612 0.573947 Li\n0.215812 0.500000 -0.000000 Li\n0.784188 0.500000 -0.000001 Li\n0.585911 0.192712 0.696035 Sn\n0.414089 0.807288 0.303964 Sn\n0.110125 0.192712 0.696036 Sn\n0.871599 0.549801 0.743198 Sn\n0.128401 0.450198 0.256801 Sn\n0.516442 0.796747 0.032884 Sn\n0.483558 0.203252 0.967115 Sn\n0.889875 0.807288 0.303963 Sn\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Ba-Li-Sn",
"density": 5.3999993287079775,
"density_atomic": 0.03510756903678466,
"volume": 427.258292486257,
"volume_molar": 17.1533971881966,
"formula_full": "Ba3 Li4 Sn8",
"formula_reduced": "Ba3(LiSn2)4",
"formula_anonymous": "A3B4C8",
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"spacegroup": 12
},
{
"id": "jvasp-52522",
"created_at": "2022-09-04T14:38:17.898472Z",
"updated_at": "2022-09-04T14:38:17.898482Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n0.000000 5.713437 0.000000\n2.856719 -2.856719 13.088595\n5.713437 -0.000000 -0.000000\nSr Hf O\n8 4 16\ndirect\n0.549708 0.599416 0.200292 Sr\n0.950292 0.400584 0.299708 Sr\n0.700292 0.900583 0.049709 Sr\n0.799708 0.099416 0.450292 Sr\n0.450292 0.400584 0.799709 Sr\n0.049708 0.599416 0.700292 Sr\n0.200292 0.900583 0.549709 Sr\n0.299708 0.099416 0.950292 Sr\n0.875000 0.250000 0.875000 Hf\n0.625000 0.750000 0.625001 Hf\n0.375000 0.250000 0.375000 Hf\n0.125000 0.750000 0.125000 Hf\n0.955761 0.411521 0.794240 O\n0.794240 0.088478 0.955761 O\n0.544240 0.588478 0.705761 O\n0.705760 0.911521 0.544240 O\n0.326892 0.750000 0.423109 O\n0.173108 0.250000 0.673109 O\n0.826892 0.750000 0.326892 O\n0.076892 0.250000 0.173108 O\n0.205760 0.911521 0.044240 O\n0.455760 0.411521 0.294240 O\n0.044239 0.588478 0.205761 O\n0.294240 0.088478 0.455761 O\n0.923108 0.750000 0.826893 O\n0.576892 0.250000 0.076892 O\n0.673108 0.250000 0.576892 O\n0.423108 0.750000 0.923109 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 427.25574927625826,
"volume_molar": 9.189265223788912,
"formula_full": "Sr8 Hf4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 142
},
{
"id": "jvasp-101282",
"created_at": "2022-09-04T14:38:15.556828Z",
"updated_at": "2022-09-04T14:38:15.556854Z",
"structure_string": "Sn14 Ru6\n1.0\n7.747744 -0.000000 -2.739242\n-3.873872 6.709743 -2.739242\n-0.000000 -0.000000 8.217724\nSn Ru\n14 6\ndirect\n0.500000 0.250000 0.750000 Sn\n0.000000 0.000000 0.678011 Sn\n0.000000 0.678011 0.000000 Sn\n0.000000 0.000000 0.321988 Sn\n0.000000 0.321988 0.000000 Sn\n0.321988 0.000000 0.000000 Sn\n0.321988 0.321988 0.321988 Sn\n0.250000 0.500000 0.750000 Sn\n0.750000 0.500000 0.250000 Sn\n0.678011 0.678011 0.678012 Sn\n0.500000 0.750000 0.250000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.678011 0.000000 0.000000 Sn\n0.000000 0.655045 0.655045 Ru\n0.344955 0.344955 0.000000 Ru\n0.655045 0.655045 0.000000 Ru\n0.655045 0.000000 0.655045 Ru\n0.344955 0.000000 0.344955 Ru\n0.000000 0.344955 0.344955 Ru\n",
"nsites": 20,
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"elements": [
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"density": 8.817153032429784,
"density_atomic": 0.04681632252561551,
"volume": 427.20143148913536,
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"formula_full": "Sn14 Ru6",
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{
"id": "jvasp-88747",
"created_at": "2022-09-04T14:35:42.741898Z",
"updated_at": "2022-09-04T14:35:42.741924Z",
"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.506686 0.000000 0.000000\n0.000000 8.804755 -0.108466\n0.000000 -0.016182 8.810385\nTl Zn P O\n4 4 4 16\ndirect\n0.994919 0.997621 0.813211 Tl\n0.001981 0.495134 0.680251 Tl\n0.501981 0.504866 0.319749 Tl\n0.494918 0.002379 0.186789 Tl\n0.006790 0.826088 0.403342 Zn\n0.506790 0.173912 0.596658 Zn\n0.974850 0.328534 0.074742 Zn\n0.474850 0.671465 0.925258 Zn\n0.005334 0.190731 0.400624 P\n0.505335 0.809268 0.599376 P\n0.976686 0.692730 0.069795 P\n0.476686 0.307270 0.930205 P\n0.494622 0.466120 0.007512 O\n0.994622 0.533880 -0.007513 O\n0.928312 0.676381 0.242104 O\n0.217242 0.780404 0.041783 O\n0.717242 0.219596 0.958217 O\n0.855219 0.200588 0.549767 O\n0.355219 0.799412 0.450233 O\n0.408899 0.686491 0.709201 O\n0.908900 0.313509 0.290799 O\n0.766108 0.782781 0.994018 O\n0.266108 0.217219 0.005982 O\n0.777174 0.775198 0.564657 O\n0.277174 0.224802 0.435343 O\n0.428312 0.323619 0.757896 O\n0.479868 0.967915 0.676766 O\n0.979868 0.032085 0.323234 O\n",
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"formula_full": "Tl4 Zn4 P4 O16",
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"spacegroup": 4
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{
"id": "jvasp-35262",
"created_at": "2022-09-04T14:37:56.414177Z",
"updated_at": "2022-09-04T14:37:56.414209Z",
"structure_string": "Na4 Zn6 Se8\n1.0\n2.879108 -5.537092 -0.000000\n5.923907 -0.436827 6.770859\n-3.044802 -5.100263 6.770859\nNa Zn Se\n4 6 8\ndirect\n0.741121 0.623369 0.376631 Na\n0.258879 0.376632 0.623368 Na\n0.758879 0.123369 0.876631 Na\n0.241121 0.876632 0.123368 Na\n0.750000 0.461272 0.038728 Zn\n0.250000 0.538729 0.961271 Zn\n0.750000 0.038729 0.461271 Zn\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750001 0.750000 Zn\n0.250000 0.961272 0.538728 Zn\n0.094599 0.766326 0.506116 Se\n0.594598 0.006116 0.266325 Se\n0.132960 0.266325 0.006116 Se\n0.905402 0.233675 0.493883 Se\n0.367040 0.493884 0.233675 Se\n0.405402 0.993884 0.733675 Se\n0.867040 0.733676 0.993883 Se\n0.632960 0.506117 0.766325 Se\n",
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"volume": 427.15387743413095,
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"formula_full": "Na4 Zn6 Se8",
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{
"id": "jvasp-36579",
"created_at": "2022-09-04T14:37:55.942390Z",
"updated_at": "2022-09-04T14:37:55.942406Z",
"structure_string": "Hf12 Zn12 N2\n1.0\n-5.977285 -5.977285 0.000000\n-5.977285 -0.000000 -5.977285\n0.000000 -5.977285 -5.977285\nHf Zn N\n12 12 2\ndirect\n0.810307 0.810307 0.189692 Hf\n0.560307 0.939692 0.560307 Hf\n0.189692 0.189692 0.810307 Hf\n0.810307 0.189692 0.189692 Hf\n0.560307 0.939692 0.939692 Hf\n0.810307 0.189692 0.810307 Hf\n0.189692 0.810307 0.189692 Hf\n0.189692 0.810307 0.810307 Hf\n0.939692 0.560307 0.939692 Hf\n0.939692 0.560307 0.560307 Hf\n0.560307 0.560307 0.939692 Hf\n0.939692 0.939692 0.560307 Hf\n0.167100 0.498701 0.167100 Zn\n0.375000 0.375000 0.874999 Zn\n0.375000 0.874999 0.375000 Zn\n0.874999 0.375000 0.375000 Zn\n0.375000 0.375000 0.375000 Zn\n0.167100 0.167100 0.498701 Zn\n0.167100 0.167100 0.167100 Zn\n0.498701 0.167100 0.167100 Zn\n0.582900 0.582900 0.251299 Zn\n0.582900 0.251299 0.582900 Zn\n0.251299 0.582900 0.582900 Zn\n0.582900 0.582900 0.582900 Zn\n0.000000 0.000000 0.000000 N\n0.749999 0.749999 0.749999 N\n",
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],
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{
"id": "jvasp-98372",
"created_at": "2022-09-04T14:36:06.456798Z",
"updated_at": "2022-09-04T14:36:06.456822Z",
"structure_string": "Ce4 Si12 N20\n1.0\n4.810760 0.000000 0.000000\n0.000000 7.868169 0.000000\n0.000000 0.000000 11.280393\nCe Si N\n4 12 20\ndirect\n0.504553 0.058785 0.170515 Ce\n0.995447 0.941215 0.670515 Ce\n0.004553 0.441215 0.829485 Ce\n0.495447 0.558785 0.329485 Ce\n0.015197 0.337856 0.161249 Si\n0.515197 0.162144 0.838751 Si\n0.984803 0.837856 0.338751 Si\n0.484803 0.662144 0.661249 Si\n0.015359 0.207081 0.416768 Si\n0.984641 0.707081 0.083232 Si\n0.484641 0.792919 0.916768 Si\n0.524167 0.466817 0.040880 Si\n0.024167 0.033183 0.959120 Si\n0.475833 0.966817 0.459120 Si\n0.975833 0.533183 0.540879 Si\n0.515359 0.292919 0.583232 Si\n0.814319 0.018545 0.406215 N\n0.314319 0.481455 0.593784 N\n0.331424 0.706121 0.795269 N\n0.671201 0.389140 0.168312 N\n0.831424 0.793879 0.204731 N\n0.668576 0.206121 0.704731 N\n0.168576 0.293879 0.295269 N\n0.453424 0.842769 0.580353 N\n0.953423 0.657231 0.419647 N\n0.546576 0.342769 0.919647 N\n0.185681 0.518545 0.093784 N\n0.046576 0.157231 0.080353 N\n0.705690 0.649297 0.989085 N\n0.794309 0.350703 0.489085 N\n0.294309 0.149297 0.510915 N\n0.828799 0.610861 0.668312 N\n0.328799 0.889140 0.331687 N\n0.171201 0.110860 0.831687 N\n0.205691 0.850703 0.010915 N\n0.685681 0.981455 0.906215 N\n",
"nsites": 36,
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"elements": [
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{
"id": "jvasp-57836",
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{
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