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{
"id": "jvasp-10137",
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"structure_string": "Na8 Si2 O8\n1.0\n5.594315 -0.000278 0.008525\n2.134039 5.175744 0.010463\n2.658535 0.343276 8.032491\nNa Si O\n8 2 8\ndirect\n0.981735 0.232053 0.062152 Na\n0.454161 0.733103 0.109561 Na\n0.898030 0.767824 0.328553 Na\n0.262790 0.741593 0.517376 Na\n0.737209 0.258407 0.482623 Na\n0.545838 0.266897 0.890438 Na\n0.018264 0.767947 0.937847 Na\n0.101969 0.232176 0.671446 Na\n0.657075 0.776677 0.747454 Si\n0.342924 0.223323 0.252544 Si\n0.349377 0.958884 0.853843 O\n0.792544 0.535256 0.872903 O\n0.207455 0.464744 0.127096 O\n0.847796 0.959955 0.694054 O\n0.152203 0.040045 0.305945 O\n0.650806 0.650112 0.585982 O\n0.650622 0.041115 0.146155 O\n0.349193 0.349887 0.414017 O\n",
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{
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"structure_string": "Na4 Si2 O6\n1.0\n4.842218 -0.000000 0.000000\n-0.000000 5.286294 -3.045706\n0.000000 -0.001681 6.107527\nNa Si O\n4 2 6\ndirect\n0.502070 0.504004 0.331425 Na\n0.502070 0.172578 0.668575 Na\n0.002070 0.495995 0.668575 Na\n0.002070 0.827421 0.331425 Na\n0.539274 0.841060 -0.000001 Si\n0.039274 0.158939 -0.000000 Si\n0.378459 0.086805 -0.000000 O\n0.878459 0.913194 -0.000001 O\n0.482365 0.580142 0.739118 O\n0.982365 0.419858 0.260881 O\n0.482365 0.841023 0.260881 O\n0.982365 0.158976 0.739119 O\n",
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{
"id": "jvasp-99115",
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"structure_string": "Na8 Si8 O20\n1.0\n4.862275 -0.018960 0.000000\n-0.087308 8.434243 0.000000\n0.000000 0.000000 12.004751\nNa Si O\n8 8 20\ndirect\n0.758679 0.367618 0.998917 Na\n0.231307 0.116892 0.958754 Na\n0.258680 0.867618 0.501083 Na\n0.741319 0.132382 0.498917 Na\n0.731306 0.616892 0.541246 Na\n0.268693 0.383108 0.458754 Na\n0.241319 0.632382 0.001083 Na\n0.768692 0.883108 0.041246 Na\n0.692254 0.045616 0.799689 Si\n0.195726 0.173406 0.676071 Si\n0.804273 0.826594 0.323929 Si\n0.304274 0.326594 0.176071 Si\n0.307744 0.954384 0.200311 Si\n0.807744 0.454384 0.299689 Si\n0.695725 0.673406 0.823929 Si\n0.192255 0.545616 0.700311 Si\n0.638967 0.937054 0.232161 O\n0.863153 0.138779 0.699371 O\n0.138967 0.437054 0.267839 O\n0.765295 0.856944 0.786342 O\n0.363154 0.638779 0.800629 O\n0.234703 0.143056 0.213658 O\n0.248828 0.609477 0.576396 O\n0.751170 0.390523 0.423604 O\n0.251171 0.890523 0.076396 O\n0.738674 0.862126 0.452051 O\n0.861031 0.562946 0.732161 O\n0.265296 0.356944 0.713657 O\n0.748828 0.109477 0.923604 O\n0.361032 0.062946 0.767839 O\n0.261325 0.137874 0.547949 O\n0.761324 0.637874 0.952051 O\n0.238675 0.362126 0.047949 O\n0.136845 0.861220 0.300629 O\n0.734702 0.643056 0.286342 O\n0.636845 0.361220 0.199371 O\n",
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"formula_full": "Na8 Si8 O20",
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{
"id": "jvasp-108886",
"created_at": "2022-09-04T14:38:20.007451Z",
"updated_at": "2022-09-04T14:38:20.007478Z",
"structure_string": "Na1 Si1 O3\n1.0\n3.547373 -0.000000 0.000000\n0.000000 3.547373 0.000000\n-0.000000 0.000000 3.547373\nNa Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
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{
"id": "jvasp-24253",
"created_at": "2022-09-04T14:37:46.440187Z",
"updated_at": "2022-09-04T14:37:46.440212Z",
"structure_string": "Na4 Sm4 Se8 O28\n1.0\n0.000000 8.267683 -0.035765\n6.963584 0.000000 0.000000\n0.000000 -0.209387 -10.661289\nNa Sm Se O\n4 4 8 28\ndirect\n0.812638 0.372086 0.065793 Na\n0.687362 0.872086 0.934207 Na\n0.187362 0.627914 0.934207 Na\n0.312638 0.127914 0.065793 Na\n0.193425 0.851046 0.415914 Sm\n0.306574 0.351046 0.584086 Sm\n0.806574 0.148954 0.584087 Sm\n0.693425 0.648954 0.415914 Sm\n0.954078 0.858152 0.159264 Se\n0.545922 0.358152 0.840737 Se\n0.442141 0.829850 0.674340 Se\n0.454078 0.641847 0.159264 Se\n0.942141 0.670149 0.674340 Se\n0.557858 0.170150 0.325660 Se\n0.057859 0.329850 0.325660 Se\n0.045922 0.141848 0.840737 Se\n0.857822 0.382929 0.334379 O\n0.823723 0.028584 0.118783 O\n0.160974 0.505765 0.411239 O\n0.436108 0.658979 0.552541 O\n0.857210 0.059803 0.813034 O\n0.449825 0.814820 0.052256 O\n0.176276 0.971415 0.881217 O\n0.550174 0.185179 0.947745 O\n0.676276 0.528584 0.881218 O\n0.660973 0.994234 0.411240 O\n0.357822 0.117070 0.334379 O\n0.563892 0.341021 0.447459 O\n0.050175 0.314821 0.947744 O\n0.642789 0.559803 0.186967 O\n0.578410 0.274827 0.694157 O\n0.063892 0.158979 0.447459 O\n0.142178 0.617070 0.665622 O\n0.357210 0.440196 0.813034 O\n0.839026 0.494234 0.588761 O\n0.323723 0.471416 0.118783 O\n0.921589 0.774827 0.305844 O\n0.339026 0.005766 0.588761 O\n0.421590 0.725172 0.305843 O\n0.642178 0.882929 0.665622 O\n0.936107 0.841020 0.552541 O\n0.078410 0.225172 0.694157 O\n0.142790 0.940196 0.186967 O\n0.949825 0.685179 0.052256 O\n",
"nsites": 44,
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"volume": 613.8513954853495,
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"formula_full": "Na4 Sm4 Se8 O28",
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{
"id": "jvasp-9701",
"created_at": "2022-09-04T14:37:08.150394Z",
"updated_at": "2022-09-04T14:37:08.150413Z",
"structure_string": "Na4 Se2 O8\n1.0\n5.778122 0.016029 -1.337954\n-3.155787 4.840245 -1.337954\n-0.000749 -0.001388 7.026233\nNa Se O\n4 2 8\ndirect\n0.191243 0.808757 0.250001 Na\n0.441243 0.558757 0.750000 Na\n0.558756 0.441244 0.250000 Na\n0.808756 0.191244 0.750000 Na\n0.125000 0.875001 0.750000 Se\n0.875000 0.125000 0.250000 Se\n0.795730 0.745842 0.603882 O\n0.254158 0.204270 0.896118 O\n0.858039 0.308152 0.103882 O\n0.204270 0.254158 0.396119 O\n0.691848 0.141960 0.396119 O\n0.308151 0.858040 0.603882 O\n0.141960 0.691849 0.896119 O\n0.745842 0.795731 0.103882 O\n",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-112933",
"created_at": "2022-09-04T14:38:45.400246Z",
"updated_at": "2022-09-04T14:38:45.400281Z",
"structure_string": "Na2 Se4 O12\n1.0\n5.121079 0.000000 0.000000\n-0.000000 5.205343 1.543112\n-0.000000 0.499478 10.288281\nNa Se O\n2 4 12\ndirect\n0.179752 -0.002142 0.482921 Na\n0.820248 -0.002142 -0.017079 Na\n0.533543 0.344454 0.685849 Se\n0.466457 0.344454 0.185849 Se\n0.092417 0.655323 0.800863 Se\n-0.092417 0.655323 0.300863 Se\n0.042997 0.372886 0.303104 O\n0.957003 0.372886 0.803104 O\n0.048686 0.913323 0.190937 O\n0.951314 0.913323 0.690937 O\n0.537781 0.098272 0.327150 O\n0.407356 0.654197 0.717777 O\n0.592644 0.654197 0.217777 O\n0.128726 0.671551 0.957168 O\n0.644984 0.343136 0.051229 O\n0.355016 0.343136 0.551229 O\n0.462219 0.098273 0.827150 O\n-0.128726 0.671551 0.457168 O\n",
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{
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"created_at": "2022-09-04T14:38:52.034477Z",
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"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.052769 -0.000000 0.000000\n0.000000 9.322526 0.000000\n-0.000000 -0.000000 10.945995\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.252258 0.900119 Na\n0.500000 0.752258 0.099881 Na\n-0.000000 0.740168 0.597686 Na\n-0.000000 0.240168 0.402314 Na\n0.500000 0.425154 0.142345 Sc\n0.500000 0.925155 0.857655 Sc\n0.500000 0.421661 0.648636 Sc\n0.500000 0.921661 0.351363 Sc\n-0.000000 0.081670 0.139890 Ti\n-0.000000 0.581670 0.860110 Ti\n-0.000000 0.061589 0.635125 Ti\n-0.000000 0.561590 0.364874 Ti\n0.500000 0.529627 0.967651 O\n0.500000 0.029626 0.032348 O\n-0.000000 0.073225 0.810596 O\n-0.000000 0.573225 0.189404 O\n0.500000 0.923801 0.664861 O\n0.500000 0.423801 0.335138 O\n-0.000000 0.394327 0.779041 O\n0.500000 0.698573 0.399058 O\n0.500000 0.625068 0.743510 O\n0.500000 0.125068 0.256490 O\n-0.000000 0.284953 0.088903 O\n-0.000000 0.784954 0.911096 O\n-0.000000 0.987929 0.466673 O\n0.500000 0.198573 0.600941 O\n-0.000000 0.894327 0.220958 O\n-0.000000 0.487928 0.533327 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.490709Z",
"structure_string": "Na12 Sc4 Si8 O28\n1.0\n5.371070 0.000000 0.000000\n-0.000000 9.401914 0.000000\n0.000000 0.000000 13.109830\nNa Sc Si O\n12 4 8 28\ndirect\n0.018669 0.348358 0.403725 Na\n0.016496 0.020938 0.250000 Na\n0.981331 0.651642 0.596275 Na\n0.481331 0.848358 0.403725 Na\n0.518669 0.151642 0.903725 Na\n0.018669 0.348358 0.096275 Na\n0.516496 0.479062 0.750000 Na\n0.481331 0.848358 0.096275 Na\n0.983504 0.979061 0.750000 Na\n0.518669 0.151642 0.596275 Na\n0.981331 0.651642 0.903725 Na\n0.483504 0.520938 0.250000 Na\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.987152 0.676339 0.131336 Si\n0.987152 0.676339 0.368664 Si\n0.012848 0.323661 0.868664 Si\n0.487152 0.823661 0.631336 Si\n0.512848 0.176339 0.368664 Si\n0.012848 0.323661 0.631336 Si\n0.512848 0.176339 0.131336 Si\n0.487152 0.823661 0.868664 Si\n0.801725 0.131000 0.108132 O\n0.937805 0.378360 0.750000 O\n0.821494 0.409212 0.943176 O\n0.698275 0.631000 0.391868 O\n0.698275 0.631000 0.108132 O\n0.678506 0.909211 0.943176 O\n0.198275 0.869000 0.891868 O\n0.969708 0.152254 0.878710 O\n0.437805 0.121640 0.250000 O\n0.530292 0.652254 0.878710 O\n0.562195 0.878359 0.750000 O\n0.301725 0.369000 0.891868 O\n0.801725 0.131000 0.391868 O\n0.321494 0.090788 0.443176 O\n0.030292 0.847745 0.121290 O\n0.030292 0.847745 0.378710 O\n0.530292 0.652254 0.621290 O\n0.969708 0.152254 0.621290 O\n0.178506 0.590788 0.443176 O\n0.301725 0.369000 0.608132 O\n0.469708 0.347746 0.378710 O\n0.321494 0.090788 0.056824 O\n0.198275 0.869000 0.608132 O\n0.678506 0.909211 0.556824 O\n0.062195 0.621640 0.250000 O\n0.469708 0.347746 0.121290 O\n0.178506 0.590788 0.056824 O\n0.821494 0.409212 0.556824 O\n",
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{
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"created_at": "2022-09-04T14:36:36.576566Z",
"updated_at": "2022-09-04T14:36:36.576585Z",
"structure_string": "Na1 Sc1 O2\n1.0\n3.044334 -0.001681 4.845139\n1.394569 2.706132 4.845139\n-0.002759 -0.001681 5.722178\nNa Sc O\n1 1 2\ndirect\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Sc\n0.735080 0.735081 0.735082 O\n0.264919 0.264919 0.264920 O\n",
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},
{
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"created_at": "2022-09-04T14:36:14.327586Z",
"updated_at": "2022-09-04T14:36:14.327614Z",
"structure_string": "Na2 Ti2 Sb2 O1\n1.0\n4.028380 -0.000000 -0.984308\n-0.240509 4.021194 -0.984308\n0.020728 0.022004 8.820260\nNa Ti Sb O\n2 2 2 1\ndirect\n0.682652 0.682651 0.365305 Na\n0.317348 0.317347 0.634694 Na\n-0.000000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Ti\n0.122082 0.122081 0.244164 Sb\n0.877918 0.877917 0.755836 Sb\n0.500000 0.500000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:05.908439Z",
"updated_at": "2022-09-04T14:38:05.908459Z",
"structure_string": "Na2 Sr6 Sb2 O12\n1.0\n6.879738 -0.004854 -0.141887\n-0.144743 6.878217 -0.141887\n-0.004756 -0.004854 6.881200\nNa Sr Sb O\n2 6 2 12\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.898711 0.250001 0.601289 Sr\n0.398710 0.101290 0.750000 Sr\n0.750000 0.398711 0.101289 Sr\n0.101290 0.750001 0.398710 Sr\n0.601290 0.898712 0.249999 Sr\n0.250000 0.601290 0.898710 Sr\n0.500000 0.500001 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.074910 0.280790 0.945473 O\n0.780790 0.574911 0.445473 O\n0.554527 0.219211 0.425090 O\n0.425090 0.554527 0.219210 O\n0.219211 0.425091 0.554526 O\n0.719210 0.054528 0.925090 O\n0.925091 0.719212 0.054526 O\n0.054527 0.925091 0.719210 O\n0.445474 0.780790 0.574910 O\n0.574910 0.445474 0.780789 O\n0.945474 0.074911 0.280789 O\n0.280790 0.945474 0.074910 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sr",
"density": 5.136618097716867,
"density_atomic": 0.06756625121710179,
"volume": 325.6063434585157,
"volume_molar": 8.912941966618575,
"formula_full": "Na2 Sr6 Sb2 O12",
"formula_reduced": "NaSr3SbO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.269331366363636,
"spacegroup": 167
}
]
}