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{
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{
"id": "jvasp-97312",
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"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n9.077134 0.000000 -0.007015\n0.000000 5.317573 0.000000\n-0.007695 0.000000 13.526570\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.082372 0.224204 0.910542 Na\n0.917629 0.724204 0.589458 Na\n0.917628 0.775795 0.089458 Na\n0.082371 0.275796 0.410542 Na\n0.417668 0.224209 0.589483 Na\n0.582332 0.724209 0.910517 Na\n0.582332 0.775790 0.410517 Na\n0.417668 0.275790 0.089483 Na\n0.750028 0.310327 0.249994 Sr\n0.249972 0.810327 0.250006 Sr\n0.249972 0.689672 0.750006 Sr\n0.750028 0.189672 0.749994 Sr\n0.750003 0.249988 0.499990 Mg\n0.249997 0.749987 0.000010 Mg\n0.249997 0.750012 0.500010 Mg\n0.750003 0.250012 -0.000010 Mg\n0.417584 0.271222 0.367353 P\n0.582416 0.771222 0.132646 P\n0.582416 0.728777 0.632646 P\n0.417584 0.228778 0.867353 P\n0.082404 0.271212 0.132658 P\n0.917596 0.771212 0.367342 P\n0.917596 0.728787 0.867342 P\n0.082404 0.228788 0.632658 P\n0.645653 0.963679 0.577905 O\n0.645653 0.536320 0.077905 O\n0.354347 0.036321 0.422094 O\n0.424205 0.283999 0.756321 O\n0.575795 0.783999 0.743679 O\n0.575795 0.716001 0.243679 O\n0.574070 0.176738 0.909418 O\n0.354347 0.463679 0.922094 O\n0.425930 0.676738 0.590582 O\n0.425930 0.823261 0.090582 O\n0.574070 0.323262 0.409418 O\n0.682369 0.497809 0.610168 O\n0.317632 0.997808 0.889831 O\n0.424205 0.216001 0.256321 O\n0.145639 0.036284 0.077935 O\n0.074064 0.823258 0.409444 O\n0.854361 0.963716 0.922065 O\n0.145639 0.463716 0.577935 O\n0.182380 0.502160 0.110193 O\n0.817620 0.002160 0.389807 O\n0.817620 0.497840 0.889807 O\n0.182380 0.997839 0.610193 O\n0.075717 0.216031 0.243693 O\n0.924283 0.716031 0.256307 O\n0.924283 0.783968 0.756307 O\n0.075717 0.283969 0.743693 O\n0.317631 0.502191 0.389831 O\n0.925936 0.323258 0.090555 O\n0.925936 0.176742 0.590555 O\n0.074064 0.676741 0.909444 O\n0.854361 0.536284 0.422065 O\n0.682368 0.002191 0.110168 O\n",
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"formula_full": "Na8 Sr4 Mg4 P8 O32",
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{
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"updated_at": "2022-09-04T14:37:37.535928Z",
"structure_string": "Ta4 Te16 Ir4\n1.0\n3.842058 0.000000 0.000000\n0.000000 12.618295 0.000000\n0.000000 0.000000 13.471993\nTa Te Ir\n4 16 4\ndirect\n0.000000 0.553611 0.003880 Ta\n0.500000 0.446388 0.503880 Ta\n0.000000 0.771385 0.491445 Ta\n0.500000 0.228615 0.991445 Ta\n0.500000 0.085307 0.137254 Te\n0.000000 0.914693 0.637254 Te\n0.500000 0.155825 0.595322 Te\n0.000000 0.844175 0.095322 Te\n0.500000 0.307282 0.354501 Te\n0.000000 0.692717 0.854501 Te\n0.500000 0.434563 0.891567 Te\n0.000000 0.565437 0.391567 Te\n0.000000 0.064960 0.395875 Te\n0.500000 0.935039 0.895875 Te\n0.000000 0.177775 0.849311 Te\n0.500000 0.822225 0.349311 Te\n0.000000 0.347207 0.105964 Te\n0.500000 0.652792 0.605964 Te\n0.000000 0.395774 0.646134 Te\n0.500000 0.604225 0.146135 Te\n0.000000 0.034250 -0.000185 Ir\n0.500000 0.965749 0.499815 Ir\n0.000000 0.255205 0.491989 Ir\n0.500000 0.744795 0.991989 Ir\n",
"nsites": 24,
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"elements": [
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],
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"volume": 653.1252013334051,
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"formula_full": "Ta4 Te16 Ir4",
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{
"id": "jvasp-91496",
"created_at": "2022-09-04T14:35:40.746004Z",
"updated_at": "2022-09-04T14:35:40.746022Z",
"structure_string": "Nb4 Tl2 P2 S20\n1.0\n6.774924 0.000000 -1.731747\n0.000000 7.413830 0.000000\n0.034494 0.000000 12.996302\nNb Tl P S\n4 2 2 20\ndirect\n0.841311 0.443254 0.158960 Nb\n0.341311 0.556746 0.658960 Nb\n0.544854 0.435042 0.870286 Nb\n0.044855 0.564958 0.370286 Nb\n0.870043 0.993208 0.614250 Tl\n0.370043 0.006792 0.114250 Tl\n0.824433 0.092999 0.989859 P\n0.324433 0.907001 0.489859 P\n0.470819 0.450122 0.054693 S\n0.533060 0.091195 0.902238 S\n0.693203 0.636552 0.281589 S\n0.343262 0.912025 0.651706 S\n0.634722 0.666611 0.023543 S\n0.703754 0.611535 0.748399 S\n0.736123 0.372449 0.325239 S\n0.193203 0.363448 0.781589 S\n0.915329 0.359137 0.972917 S\n0.135745 0.648876 0.196910 S\n0.843262 0.087975 0.151706 S\n0.635745 0.351124 0.696909 S\n0.970818 0.549878 0.554693 S\n0.236123 0.627551 0.825238 S\n0.203755 0.388465 0.248400 S\n0.134722 0.333389 0.523543 S\n0.415330 0.640863 0.472917 S\n0.033061 0.908805 0.402238 S\n0.483763 0.094827 0.440087 S\n0.983762 0.905173 0.940087 S\n",
"nsites": 28,
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{
"id": "jvasp-56211",
"created_at": "2022-09-04T14:37:29.725000Z",
"updated_at": "2022-09-04T14:37:29.725025Z",
"structure_string": "K2 Sr1 Nb6 Cl18\n1.0\n8.296865 -0.002553 5.939972\n3.051348 7.715389 5.939973\n-0.003757 -0.002553 10.203981\nK Sr Nb Cl\n2 1 6 18\ndirect\n0.221447 0.221447 0.221447 K\n0.778552 0.778554 0.778553 K\n0.499999 0.500000 0.500000 Sr\n0.148689 0.787658 0.925556 Nb\n0.074444 0.851310 0.212342 Nb\n0.851310 0.212343 0.074444 Nb\n0.212342 0.074444 0.851310 Nb\n0.787657 0.925556 0.148689 Nb\n0.925555 0.148691 0.787658 Nb\n0.841758 0.334278 0.512272 Cl\n0.337624 0.915445 0.076406 Cl\n0.575273 0.161815 0.263393 Cl\n0.334276 0.512273 0.841759 Cl\n0.915443 0.076407 0.337624 Cl\n0.424726 0.838186 0.736606 Cl\n0.161814 0.263394 0.575274 Cl\n0.736606 0.424727 0.838185 Cl\n0.263393 0.575274 0.161814 Cl\n0.158241 0.665723 0.487727 Cl\n0.662375 0.084556 0.923594 Cl\n0.512272 0.841760 0.334277 Cl\n0.923593 0.662376 0.084555 Cl\n0.076406 0.337625 0.915444 Cl\n0.084555 0.923594 0.662375 Cl\n0.487727 0.158241 0.665723 Cl\n0.838185 0.736607 0.424726 Cl\n0.665722 0.487728 0.158241 Cl\n",
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"formula_full": "K2 Sr1 Nb6 Cl18",
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{
"id": "jvasp-97868",
"created_at": "2022-09-04T14:36:07.842970Z",
"updated_at": "2022-09-04T14:36:07.842997Z",
"structure_string": "Ca4 As6 Pb6 Cl2 O24\n1.0\n10.290352 -0.000000 0.000000\n-5.145176 8.911707 -0.000000\n-0.000000 -0.000000 7.126711\nCa As Pb Cl O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.505421 Ca\n0.333333 0.666667 0.494579 Ca\n0.666667 0.333333 0.994579 Ca\n0.333333 0.666667 0.005421 Ca\n0.608570 0.030703 0.250000 As\n0.030703 0.422133 0.750000 As\n0.577866 0.608570 0.750000 As\n0.391430 0.969297 0.750000 As\n0.969296 0.577867 0.250000 As\n0.422133 0.391430 0.250000 As\n0.259130 0.021701 0.250000 Pb\n0.740870 0.978299 0.750000 Pb\n0.978298 0.237429 0.250000 Pb\n0.021701 0.762572 0.750000 Pb\n0.237429 0.259130 0.750000 Pb\n0.762571 0.740870 0.250000 Pb\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.844088 0.365992 0.750000 O\n0.908314 0.634162 0.442790 O\n0.616992 0.470829 0.250000 O\n0.365838 0.274152 0.057210 O\n0.478096 0.844089 0.250000 O\n0.853836 0.383008 0.250000 O\n0.091686 0.365838 0.942790 O\n0.274152 0.908315 0.557210 O\n0.634162 0.725848 0.557210 O\n0.155911 0.634008 0.250000 O\n0.634162 0.725848 0.942790 O\n0.725848 0.091686 0.057210 O\n0.383007 0.529172 0.750000 O\n0.146164 0.616993 0.750000 O\n0.634008 0.478097 0.750000 O\n0.274152 0.908315 0.942790 O\n0.091686 0.365838 0.557210 O\n0.470828 0.853836 0.750000 O\n0.908314 0.634162 0.057210 O\n0.725848 0.091686 0.442790 O\n0.529171 0.146164 0.250000 O\n0.365838 0.274152 0.442790 O\n0.365992 0.521904 0.250000 O\n0.521903 0.155912 0.750000 O\n",
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"formula_full": "Ca4 As6 Pb6 Cl2 O24",
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{
"id": "jvasp-98218",
"created_at": "2022-09-04T14:36:04.159004Z",
"updated_at": "2022-09-04T14:36:04.159022Z",
"structure_string": "Tl12 Si4 O14\n1.0\n9.698968 0.000002 0.000000\n-4.849486 8.399551 0.000000\n-0.000000 0.000000 8.022496\nTl Si O\n12 4 14\ndirect\n0.354237 0.304942 0.120764 Tl\n0.950705 0.645763 0.120764 Tl\n0.645763 0.695057 0.879236 Tl\n0.304942 0.950705 0.879236 Tl\n0.049295 0.354237 0.879236 Tl\n0.347875 0.313199 0.630688 Tl\n0.686801 0.034676 0.630688 Tl\n0.965324 0.652125 0.630688 Tl\n0.652125 0.686801 0.369313 Tl\n0.313198 0.965324 0.369313 Tl\n0.034676 0.347875 0.369313 Tl\n0.695058 0.049295 0.120764 Tl\n0.666667 0.333333 0.832996 Si\n0.333333 0.666666 0.583226 Si\n0.666667 0.333333 0.416775 Si\n0.333333 0.666666 0.167005 Si\n0.147380 0.549628 0.112054 O\n0.148125 0.546242 0.638865 O\n0.453757 0.601882 0.638865 O\n0.398117 0.851875 0.638865 O\n0.851875 0.453757 0.361135 O\n0.546242 0.398117 0.361135 O\n0.601882 0.148125 0.361135 O\n0.333333 0.666666 0.375308 O\n0.666667 0.333333 0.624692 O\n0.402247 0.852619 0.112054 O\n0.597752 0.147380 0.887946 O\n0.549628 0.402247 0.887946 O\n0.450372 0.597752 0.112054 O\n0.852620 0.450372 0.887946 O\n",
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"structure_string": "Sm6 Si4 Cl10 O12\n1.0\n7.411573 0.017428 1.219907\n-0.090424 7.411042 1.219907\n0.007633 0.007745 11.903668\nSm Si Cl O\n6 4 10 12\ndirect\n0.918789 0.413267 0.333020 Sm\n0.500000 0.000000 0.000000 Sm\n0.413267 0.918789 0.333020 Sm\n0.081211 0.586732 0.666980 Sm\n0.586733 0.081211 0.666980 Sm\n0.000000 0.500000 0.000000 Sm\n0.890725 0.182210 0.856572 Si\n0.182210 0.890725 0.856572 Si\n0.817790 0.109274 0.143429 Si\n0.109274 0.817790 0.143429 Si\n0.386415 0.386415 0.640234 Cl\n0.312419 0.900495 0.579316 Cl\n0.759867 0.759867 0.671412 Cl\n0.319402 0.319402 0.995733 Cl\n0.099505 0.687581 0.420685 Cl\n0.240133 0.240133 0.328589 Cl\n0.900495 0.312419 0.579316 Cl\n0.687581 0.099505 0.420685 Cl\n0.613585 0.613585 0.359766 Cl\n0.680598 0.680598 0.004268 Cl\n0.042313 0.608762 0.172656 O\n0.391238 0.957686 0.827345 O\n0.854785 0.145215 0.000000 O\n0.303976 0.868426 0.172872 O\n0.145216 0.854785 0.000000 O\n0.868426 0.303976 0.172872 O\n0.131573 0.696024 0.827129 O\n0.608762 0.042313 0.172656 O\n0.957686 0.391238 0.827345 O\n0.047205 0.047204 0.809527 O\n0.696024 0.131573 0.827129 O\n0.952795 0.952795 0.190474 O\n",
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{
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"structure_string": "Fe2 As8 F36\n1.0\n7.264374 -0.099342 0.000000\n-0.320081 7.292926 0.000000\n0.000000 0.000000 12.349409\nFe As F\n2 8 36\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.525425 0.437007 0.792841 As\n0.000000 0.500000 0.000000 As\n0.500000 0.000000 0.500000 As\n0.974574 0.062993 0.292841 As\n0.000000 0.500000 0.500000 As\n0.025426 0.937007 0.707159 As\n0.474574 0.562993 0.207159 As\n0.500000 0.000000 0.000000 As\n0.430778 0.217080 0.955443 F\n0.763585 0.434895 0.459541 F\n0.263586 0.934895 0.040459 F\n0.236414 0.565106 0.540459 F\n0.569222 0.782920 0.044557 F\n0.930778 0.717081 0.544557 F\n0.069222 0.282920 0.455443 F\n0.362355 0.758597 0.245721 F\n0.044165 0.592286 0.371687 F\n0.544165 0.092286 0.128313 F\n0.955835 0.407715 0.628313 F\n0.736414 0.065106 0.959541 F\n0.137645 0.741404 0.745721 F\n0.575032 0.547668 0.658256 F\n0.924968 0.952333 0.158256 F\n0.455835 0.907715 0.871687 F\n0.862355 0.258597 0.254279 F\n0.772553 0.447455 0.044043 F\n0.272554 0.947455 0.455957 F\n0.307797 0.352268 0.748449 F\n0.192203 0.147732 0.248449 F\n0.692203 0.647733 0.251551 F\n0.807797 0.852268 0.751551 F\n0.935255 0.730246 0.961867 F\n0.564744 0.769755 0.461867 F\n0.064744 0.269755 0.038133 F\n0.435255 0.230246 0.538133 F\n0.936543 0.422324 0.870339 F\n0.563457 0.077676 0.370339 F\n0.063457 0.577676 0.129661 F\n0.436543 0.922325 0.629661 F\n0.075032 0.047667 0.841744 F\n0.727446 0.052545 0.544043 F\n0.227446 0.552546 0.955957 F\n0.637644 0.241404 0.754279 F\n0.424968 0.452333 0.341744 F\n",
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{
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