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{
"id": "jvasp-12045",
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"structure_string": "Mg3 Si4 H2 O12\n1.0\n2.611166 4.617393 -0.496358\n-2.643262 4.623501 0.385070\n-0.116415 -0.020447 9.430298\nMg Si H O\n3 4 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666650 0.666868 0.000225 Mg\n0.333349 0.333131 0.999775 Mg\n0.236081 0.754676 0.704474 Si\n0.763918 0.245324 0.295526 Si\n0.901962 0.421834 0.704472 Si\n0.098037 0.578165 0.295528 Si\n0.595993 0.065607 0.780919 H\n0.404007 0.934393 0.219081 H\n0.450810 0.360092 0.355701 O\n0.549189 0.639907 0.644299 O\n0.984602 0.894447 0.353276 O\n0.015397 0.105552 0.646724 O\n0.915573 0.428898 0.353444 O\n0.704990 0.298532 0.118841 O\n0.040516 0.630421 0.118808 O\n0.959483 0.369578 0.881192 O\n0.629355 0.033801 0.885839 O\n0.295009 0.701467 0.881159 O\n0.084426 0.571101 0.646556 O\n0.370644 0.966198 0.114161 O\n",
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"structure_string": "Te2 Mo2 W2 S6\n1.0\n3.280338 -0.000000 -0.000000\n-1.640170 2.840941 0.000167\n-0.000000 0.002182 39.405945\nTe Mo W S\n2 2 2 6\ndirect\n0.666751 0.333501 0.419839 Te\n0.666484 0.332966 0.518439 Te\n0.333211 0.666420 0.093523 Mo\n0.666759 0.333517 0.280500 Mo\n0.333275 0.666550 0.469123 W\n0.666768 0.333536 0.659827 W\n0.333352 0.666706 0.319507 S\n0.333338 0.666679 0.698880 S\n0.666547 0.333093 0.054556 S\n0.666531 0.333062 0.132505 S\n0.333503 0.667007 0.241471 S\n0.333480 0.666961 0.620578 S\n",
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{
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"updated_at": "2022-09-04T14:38:12.805783Z",
"structure_string": "Sr2 H8 Cl4 O4\n1.0\n5.712369 3.200961 -1.671677\n-5.712369 3.200961 1.671677\n-0.141990 0.000000 6.632265\nSr H Cl O\n2 8 4 4\ndirect\n0.736960 0.736960 0.750001 Sr\n0.263040 0.263040 0.250000 Sr\n0.742692 0.360405 0.571435 H\n0.257308 0.639595 0.428566 H\n0.639595 0.257308 0.071434 H\n0.360405 0.742692 0.928566 H\n0.576063 0.819269 0.116626 H\n0.180730 0.423937 0.616627 H\n0.423937 0.180730 0.883375 H\n0.819269 0.576063 0.383374 H\n0.054267 0.763199 0.163505 Cl\n0.763199 0.054267 0.336496 Cl\n0.945733 0.236800 0.836496 Cl\n0.236800 0.945733 0.663505 Cl\n0.472669 0.693748 0.021563 O\n0.527330 0.306252 0.978438 O\n0.306252 0.527330 0.521563 O\n0.693748 0.472669 0.478438 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.086441Z",
"structure_string": "Ba2 Tb1 Ir1 O6\n1.0\n5.166507 0.000000 2.982883\n1.722169 4.871029 2.982883\n0.000000 0.000000 5.965768\nTb Ba Ir O\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 Tb\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 Ir\n0.235521 0.764479 0.764478 O\n0.235521 0.764479 0.235521 O\n0.764479 0.235521 0.764478 O\n0.235521 0.235521 0.764479 O\n0.764479 0.235521 0.235520 O\n0.764479 0.764479 0.235520 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:06.473976Z",
"structure_string": "K2 Li1 Nd1 I6\n1.0\n7.317237 0.000000 4.224609\n2.439079 6.898758 4.224609\n0.000000 0.000000 8.449218\nK Li Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.742582 0.257418 0.257418 I\n0.257418 0.257418 0.742582 I\n0.257418 0.742582 0.742582 I\n0.257418 0.742582 0.257418 I\n0.742582 0.257418 0.742582 I\n0.742582 0.742582 0.257418 I\n",
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"density": 3.8574771432573485,
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{
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"created_at": "2022-09-04T14:38:26.340519Z",
"updated_at": "2022-09-04T14:38:26.340535Z",
"structure_string": "Na1 Er1 Pd6 O8\n1.0\n5.787376 -0.000000 0.000000\n0.000000 5.787376 0.000000\n-0.000000 0.000000 5.787376\nNa Er Pd O\n1 1 6 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.250511 0.000000 0.500000 Pd\n0.749490 0.000000 0.500000 Pd\n0.500000 0.250511 -0.000000 Pd\n0.500000 0.749490 -0.000000 Pd\n-0.000000 0.500000 0.250511 Pd\n-0.000000 0.500000 0.749490 Pd\n0.239190 0.239190 0.239190 O\n0.760810 0.760810 0.760810 O\n0.760810 0.760810 0.239190 O\n0.760810 0.239190 0.760810 O\n0.239190 0.239190 0.760810 O\n0.239190 0.760810 0.239190 O\n0.239190 0.760810 0.760810 O\n0.760810 0.239190 0.239190 O\n",
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{
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"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.905223 0.001050 0.001513\n-0.001901 5.100403 -0.007000\n-0.001589 -1.761671 4.839400\nLi V Cr O\n2 1 1 4\ndirect\n0.499999 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.500000 -0.000000 Cr\n0.000025 0.272728 0.757705 O\n0.499992 0.729829 0.749800 O\n0.500007 0.270170 0.250200 O\n-0.000025 0.727272 0.242295 O\n",
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{
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"created_at": "2022-09-04T14:38:12.569003Z",
"updated_at": "2022-09-04T14:38:12.569023Z",
"structure_string": "As1 S2 N1 F6\n1.0\n5.214543 -0.014371 0.065321\n0.036450 5.273201 2.087965\n-0.022733 0.084234 5.670975\nAs S N F\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 As\n0.371373 0.641789 0.641789 S\n0.628627 0.358211 0.358211 S\n0.500000 0.500000 0.500000 N\n0.133319 0.087322 0.688791 F\n0.866681 0.912677 0.311209 F\n0.133319 0.688791 0.087322 F\n0.282245 0.103082 0.103082 F\n0.717755 0.896917 0.896918 F\n0.866681 0.311209 0.912678 F\n",
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{
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"created_at": "2022-09-04T14:38:19.938159Z",
"updated_at": "2022-09-04T14:38:19.938168Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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{
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"structure_string": "Li4 Ti2 Mn4 O12\n1.0\n5.089654 0.205443 0.000000\n-2.380117 4.503534 0.000000\n0.000000 0.000000 10.061222\nLi Ti Mn O\n4 2 4 12\ndirect\n0.095834 0.595834 0.750000 Li\n0.404164 0.904164 0.250000 Li\n0.595834 0.095835 0.750000 Li\n0.904164 0.404164 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.499999 0.499999 0.500000 Ti\n0.164700 0.835298 0.500000 Mn\n0.335298 0.664700 0.000000 Mn\n0.664700 0.335299 0.000000 Mn\n0.835298 0.164700 0.500000 Mn\n0.553781 0.207699 0.387142 O\n0.829245 0.829246 0.409301 O\n0.292299 0.946217 0.887142 O\n0.670752 0.670752 0.909301 O\n0.329246 0.329246 0.090699 O\n0.053781 0.707699 0.112858 O\n0.446217 0.792299 0.612858 O\n0.207699 0.553782 0.387142 O\n0.946217 0.292299 0.887142 O\n0.792299 0.446217 0.612858 O\n0.170753 0.170753 0.590699 O\n0.707699 0.053782 0.112858 O\n",
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{
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"structure_string": "Ba2 Y1 V3 O7\n1.0\n3.960730 -0.000043 -0.000050\n-0.000011 3.948858 -0.001044\n0.000179 0.002994 11.323860\nBa Y V O\n2 1 3 7\ndirect\n0.500003 0.500070 0.823707 Ba\n0.500003 0.500060 0.176294 Ba\n0.499996 0.499898 0.500001 Y\n0.999998 0.999954 0.647724 V\n0.999999 0.999945 0.352276 V\n0.000004 0.000103 -0.000000 V\n0.000006 0.500102 0.000000 O\n0.499998 -0.000079 0.627547 O\n0.499997 -0.000091 0.372453 O\n0.999996 0.499953 0.628440 O\n0.999997 0.499942 0.371560 O\n0.000002 0.000076 0.827210 O\n0.000003 0.000069 0.172790 O\n",
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}