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{
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"structure_string": "Rb2 V4 Cr2 O14\n1.0\n0.000000 6.908747 -0.012272\n4.872850 0.000000 0.000000\n0.000000 -1.657182 -8.251816\nRb V Cr O\n2 4 2 14\ndirect\n0.250000 0.392183 0.500000 Rb\n0.750000 0.607818 0.500000 Rb\n0.376128 0.003063 0.170147 V\n0.623873 0.996937 0.829854 V\n0.876128 0.996937 0.170147 V\n0.123873 0.003063 0.829854 V\n0.500000 0.500000 -0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.120968 0.875821 0.649811 O\n0.879033 0.124179 0.350189 O\n0.612593 0.838994 0.111433 O\n0.379033 0.875821 0.350189 O\n0.518263 0.673281 0.797301 O\n0.981738 0.673281 0.202699 O\n0.887408 0.838994 0.888567 O\n0.112592 0.161006 0.111433 O\n0.620968 0.124179 0.649811 O\n0.750000 0.289735 -0.000000 O\n0.387408 0.161006 0.888567 O\n0.018262 0.326719 0.797302 O\n0.481738 0.326719 0.202699 O\n0.250000 0.710265 -0.000000 O\n",
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{
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"structure_string": "Dy2 Br6 O12\n1.0\n6.238788 -0.000000 0.000000\n-0.000000 4.965534 1.303851\n0.000000 -1.304994 11.409840\nDy Br O\n2 6 12\ndirect\n0.613568 0.500000 0.750000 Dy\n0.386433 0.500000 0.250000 Dy\n0.044525 0.000001 0.750000 Br\n0.955475 0.000000 0.250000 Br\n0.200366 0.706601 0.527473 Br\n0.799634 0.293399 0.472527 Br\n0.200366 0.293400 0.972527 Br\n0.799634 0.706600 0.027473 Br\n0.646109 0.244684 0.347166 O\n0.353891 0.755316 0.652833 O\n0.380531 0.306919 0.087637 O\n0.619469 0.693081 0.912363 O\n0.380531 0.693081 0.412363 O\n0.126456 0.209986 0.319192 O\n0.126456 0.790014 0.180807 O\n0.873544 0.209986 0.819192 O\n0.353891 0.244684 0.847166 O\n0.873544 0.790014 0.680807 O\n0.619469 0.306919 0.587637 O\n0.646109 0.755316 0.152834 O\n",
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{
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"created_at": "2022-09-04T14:38:43.035411Z",
"updated_at": "2022-09-04T14:38:43.035434Z",
"structure_string": "Mn4 Pb4 O12\n1.0\n5.641931 -0.000000 0.000000\n0.000000 4.918855 0.498944\n-0.000000 0.214863 10.156570\nMn Pb O\n4 4 12\ndirect\n0.874561 0.250000 -0.000000 Mn\n0.125439 0.749999 -0.000000 Mn\n0.375421 0.250000 -0.000000 Mn\n0.624579 0.749999 -0.000000 Mn\n0.224798 0.531737 0.365740 Pb\n0.224798 0.968261 0.634259 Pb\n0.775201 0.468261 0.634260 Pb\n0.775201 0.031738 0.365740 Pb\n0.193777 0.027008 0.404009 O\n0.193777 0.472991 0.595991 O\n0.875781 0.893224 0.099058 O\n0.875781 0.606774 0.900942 O\n0.124219 0.106774 0.900942 O\n0.375477 0.892371 0.098525 O\n0.624523 0.107627 0.901475 O\n0.624523 0.392372 0.098525 O\n0.806223 0.527008 0.404009 O\n0.375477 0.607627 0.901474 O\n0.124219 0.393225 0.099058 O\n0.806223 0.972990 0.595991 O\n",
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{
"id": "jvasp-112904",
"created_at": "2022-09-04T14:38:44.577805Z",
"updated_at": "2022-09-04T14:38:44.577835Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n4.658455 0.000171 -1.621070\n-0.000225 5.808450 0.000013\n0.037539 -0.000016 5.090560\nLi Mn Co O\n4 2 2 8\ndirect\n0.500004 0.004591 0.500003 Li\n-0.000004 0.245415 0.499998 Li\n0.500001 0.498299 0.500003 Li\n0.000002 0.751697 0.499998 Li\n-0.000001 0.498107 -0.000001 Mn\n0.500001 0.751890 0.000002 Mn\n0.499994 0.233852 -0.000000 Co\n0.000006 0.016148 -0.000000 Co\n0.735980 0.979677 0.242585 O\n0.235979 0.270322 0.242588 O\n0.264025 0.979675 0.757412 O\n0.764022 0.270320 0.757418 O\n0.750149 0.512225 0.221148 O\n0.250158 0.737776 0.221150 O\n0.249853 0.512226 0.778851 O\n0.749848 0.737776 0.778851 O\n",
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{
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"structure_string": "Ti2 Al2 W4 O16\n1.0\n5.563548 -0.000000 0.000000\n-0.000000 4.383942 2.254647\n0.000000 -0.216014 10.236605\nTi Al W O\n2 2 4 16\ndirect\n0.374152 0.500000 0.750000 Ti\n0.625848 0.500000 0.250000 Ti\n0.648208 0.000001 0.750000 Al\n0.351792 0.000000 0.250000 Al\n0.134127 0.222537 0.505699 W\n0.134127 0.777463 0.994301 W\n0.865873 0.777463 0.494301 W\n0.865873 0.222537 0.005699 W\n0.123182 0.295845 0.115919 O\n0.876818 0.704156 0.884082 O\n0.354735 0.212278 0.362655 O\n0.354735 0.787722 0.137346 O\n0.645266 0.787723 0.637346 O\n0.645266 0.212278 0.862655 O\n0.141734 0.220543 0.871444 O\n0.609982 0.731260 0.365267 O\n0.858266 0.779458 0.128557 O\n0.858266 0.220542 0.371444 O\n0.876818 0.295845 0.615919 O\n0.609982 0.268740 0.134734 O\n0.390019 0.268741 0.634734 O\n0.390019 0.731260 0.865267 O\n0.141734 0.779458 0.628557 O\n0.123182 0.704155 0.384082 O\n",
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{
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"created_at": "2022-09-04T14:38:47.861111Z",
"updated_at": "2022-09-04T14:38:47.861137Z",
"structure_string": "Li2 Yb2 W4 O16\n1.0\n5.965170 0.000000 0.000000\n-0.000000 4.519126 2.096212\n-0.000000 0.023245 10.989982\nYb Li W O\n2 2 4 16\ndirect\n0.667351 0.000001 0.750000 Yb\n0.332649 0.000000 0.250000 Yb\n0.274540 0.500001 0.750000 Li\n0.725460 0.500001 0.250000 Li\n0.179160 0.242368 0.510942 W\n0.820840 0.757634 0.489057 W\n0.179160 0.757634 0.989057 W\n0.820840 0.242368 0.010942 W\n0.107994 0.657947 0.402868 O\n0.892006 0.342055 0.597132 O\n0.909658 0.837631 0.108126 O\n0.090342 0.162371 0.891873 O\n0.909658 0.162371 0.391874 O\n0.090342 0.837631 0.608126 O\n0.643719 0.276312 0.135956 O\n0.375796 0.772122 0.110194 O\n0.643719 0.723689 0.364043 O\n0.356281 0.276313 0.635956 O\n0.892006 0.657948 0.902868 O\n0.624204 0.227880 0.889805 O\n0.375796 0.227880 0.389806 O\n0.624204 0.772122 0.610194 O\n0.356281 0.723690 0.864043 O\n0.107994 0.342054 0.097132 O\n",
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{
"id": "jvasp-117101",
"created_at": "2022-09-04T14:38:48.255679Z",
"updated_at": "2022-09-04T14:38:48.255695Z",
"structure_string": "Li2 Fe2 F8\n1.0\n4.958960 0.070050 -0.470879\n-0.123305 4.651986 -0.041033\n0.410041 0.048525 5.508742\nLi Fe F\n2 2 8\ndirect\n0.750049 0.000178 0.651726 Li\n0.249951 -0.000179 0.348274 Li\n0.751874 0.496541 0.174780 Fe\n0.248125 0.503459 0.825220 Fe\n0.585920 0.237346 0.382550 F\n0.077250 0.274142 0.110697 F\n0.084270 0.237646 0.615848 F\n0.574803 0.274465 0.888261 F\n0.425195 0.725534 0.111738 F\n0.915729 0.762354 0.384152 F\n0.922749 0.725858 0.889303 F\n0.414079 0.762654 0.617450 F\n",
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{
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"structure_string": "Li2 Ga2 W4 O16\n1.0\n5.700089 -0.000000 0.000000\n0.000000 4.934866 0.060166\n-0.000000 -0.059608 9.320844\nLi Ga W O\n2 2 4 16\ndirect\n0.341075 0.250000 0.500000 Li\n0.658925 0.750000 0.500000 Li\n0.331656 0.250000 0.000000 Ga\n0.668344 0.750001 0.000000 Ga\n0.181913 0.755090 0.748375 W\n0.181913 0.744911 0.251626 W\n0.818088 0.255090 0.748374 W\n0.818088 0.244910 0.251625 W\n0.380125 0.899963 0.626309 O\n0.380125 0.600038 0.373691 O\n0.898478 0.563117 0.350603 O\n0.619875 0.100038 0.373691 O\n0.617912 0.089845 0.885543 O\n0.617912 0.410154 0.114456 O\n0.382089 0.910155 0.114457 O\n0.882463 0.926088 0.131038 O\n0.101522 0.436884 0.649397 O\n0.882463 0.573912 0.868963 O\n0.898478 0.936884 0.649397 O\n0.117537 0.426088 0.131037 O\n0.117537 0.073912 0.868962 O\n0.382089 0.589846 0.885543 O\n0.619875 0.399962 0.626309 O\n0.101522 0.063116 0.350603 O\n",
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"structure_string": "Li2 Eu2 W4 O16\n1.0\n5.879689 0.000000 0.000000\n0.000000 4.643190 1.938515\n0.000000 -0.068430 10.958898\nLi Eu W O\n2 2 4 16\ndirect\n0.756680 -0.000000 0.750000 Li\n0.243320 -0.000000 0.250000 Li\n0.298548 0.500000 0.750000 Eu\n0.701452 0.500000 0.250000 Eu\n0.818623 0.733972 0.520000 W\n0.181377 0.266028 0.480001 W\n0.818623 0.266028 0.980001 W\n0.181377 0.733972 0.020000 W\n0.367924 0.222761 0.359042 O\n0.632076 0.777239 0.640959 O\n0.075688 0.640514 0.383981 O\n0.924312 0.359486 0.616020 O\n0.075688 0.359486 0.116020 O\n0.924312 0.640514 0.883981 O\n0.622130 0.707010 0.398944 O\n0.110491 0.862043 0.593056 O\n0.622130 0.292990 0.101057 O\n0.377870 0.707010 0.898944 O\n0.632076 0.222761 0.859042 O\n0.889509 0.137957 0.406945 O\n0.110491 0.137957 0.906945 O\n0.889509 0.862043 0.093056 O\n0.377870 0.292990 0.601057 O\n0.367924 0.777239 0.140959 O\n",
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{
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"structure_string": "Li2 Nd2 Mo4 O16\n1.0\n5.939391 0.000000 0.000000\n-0.000000 4.674112 1.846662\n-0.000000 -0.042830 10.990545\nLi Nd Mo O\n2 2 4 16\ndirect\n0.788273 0.000000 0.750000 Li\n0.211727 0.000000 0.250000 Li\n0.288041 0.500000 0.750000 Nd\n0.711958 0.500000 0.250000 Nd\n0.816186 0.734931 0.527114 Mo\n0.183814 0.265068 0.472885 Mo\n0.816186 0.265068 0.972885 Mo\n0.183814 0.734931 0.027114 Mo\n0.365745 0.210551 0.356818 O\n0.634255 0.789448 0.643181 O\n0.073874 0.624651 0.380589 O\n0.926126 0.375348 0.619410 O\n0.073874 0.375348 0.119410 O\n0.926126 0.624651 0.880589 O\n0.628391 0.699454 0.408811 O\n0.105534 0.874712 0.594265 O\n0.628391 0.300545 0.091188 O\n0.371609 0.699454 0.908811 O\n0.634255 0.210551 0.856818 O\n0.894466 0.125287 0.405734 O\n0.105534 0.125287 0.905734 O\n0.894466 0.874712 0.094265 O\n0.371609 0.300545 0.591188 O\n0.365745 0.789448 0.143181 O\n",
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{
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"structure_string": "Rb16 Fe4 O14\n1.0\n6.883852 0.013755 0.000000\n-3.390292 6.104464 0.000000\n0.000000 0.000000 17.472594\nRb Fe O\n16 4 14\ndirect\n0.454380 0.244549 0.287582 Rb\n0.045620 0.755450 0.787582 Rb\n0.952695 0.215410 0.809646 Rb\n0.495298 0.641770 0.080648 Rb\n0.542536 0.772416 0.505095 Rb\n0.042536 0.772417 0.994905 Rb\n0.504701 0.358228 0.919351 Rb\n0.957463 0.227582 0.005095 Rb\n0.047304 0.784589 0.190354 Rb\n0.457463 0.227582 0.494905 Rb\n0.452695 0.215410 0.690354 Rb\n0.004702 0.358229 0.580648 Rb\n0.547304 0.784588 0.309646 Rb\n0.545620 0.755449 0.712417 Rb\n0.954380 0.244549 0.212417 Rb\n0.995298 0.641770 0.419351 Rb\n0.502077 0.146428 0.097486 Fe\n0.002077 0.146428 0.402514 Fe\n0.497922 0.853571 0.902514 Fe\n0.997922 0.853571 0.597486 Fe\n0.000000 0.000000 0.500000 O\n0.992620 0.037730 0.676853 O\n0.739268 0.575871 0.600309 O\n0.760731 0.424127 0.100309 O\n0.239268 0.575871 0.899691 O\n0.492621 0.037731 0.823146 O\n0.260336 0.829543 0.606262 O\n0.239663 0.170456 0.106262 O\n0.260731 0.424128 0.399691 O\n0.500000 -0.000000 0.000000 O\n0.739663 0.170456 0.393738 O\n0.007379 0.962268 0.323147 O\n0.507379 0.962268 0.176853 O\n0.760336 0.829542 0.893738 O\n",
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"created_at": "2022-09-04T14:35:40.760580Z",
"updated_at": "2022-09-04T14:35:40.760608Z",
"structure_string": "K16 Bi16\n1.0\n7.296352 0.000000 0.000000\n0.000000 12.357042 -5.284559\n0.000000 -0.038759 14.224638\nK Bi\n16 16\ndirect\n0.125438 0.557464 0.844917 K\n0.633868 0.359678 0.885334 K\n0.866131 0.859678 0.885334 K\n0.366131 0.640322 0.114666 K\n0.296066 0.039071 0.397361 K\n0.796066 0.460929 0.602639 K\n0.703934 0.960929 0.602639 K\n0.203934 0.539071 0.397360 K\n0.133868 0.140322 0.114666 K\n0.568666 0.307267 0.345421 K\n0.931333 0.807267 0.345421 K\n0.431333 0.692733 0.654579 K\n0.374561 0.057464 0.844917 K\n0.874561 0.442536 0.155083 K\n0.625438 0.942536 0.155083 K\n0.068666 0.192733 0.654579 K\n0.353570 0.822631 0.925982 Bi\n0.853570 0.677368 0.074017 Bi\n0.386377 0.371659 0.116599 Bi\n0.886377 0.128341 0.883402 Bi\n0.613623 0.628341 0.883401 Bi\n0.113623 0.871659 0.116598 Bi\n0.060897 0.271849 0.386988 Bi\n0.439103 0.771849 0.386988 Bi\n0.939103 0.728151 0.613012 Bi\n0.291310 0.391448 0.580017 Bi\n0.791309 0.108551 0.419983 Bi\n0.708690 0.608551 0.419983 Bi\n0.208690 0.891448 0.580017 Bi\n0.146429 0.322632 0.925983 Bi\n0.560897 0.228151 0.613012 Bi\n0.646429 0.177368 0.074017 Bi\n",
"nsites": 32,
"nelements": 2,
"elements": [
"K",
"Bi"
],
"chemical_system": "Bi-K",
"density": 5.145213476017026,
"density_atomic": 0.024980137193182036,
"volume": 1281.0177843512379,
"volume_molar": 24.107716916957752,
"formula_full": "K16 Bi16",
"formula_reduced": "KBi",
"formula_anonymous": "AB",
"energy_above_hull": 0.1602747666666666,
"spacegroup": 14
}
]
}