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{
"id": "jvasp-25326",
"created_at": "2022-09-04T14:37:53.054578Z",
"updated_at": "2022-09-04T14:37:53.054609Z",
"structure_string": "P2\n1.0\n3.593307 0.000000 1.442255\n1.509719 2.990425 1.436011\n0.658790 0.452191 3.556057\nP\n2\ndirect\n0.192438 0.249999 0.750001 P\n0.807565 0.749999 0.249999 P\n",
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{
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"structure_string": "Li1 V1 F6\n1.0\n5.067894 -0.267499 -1.399697\n2.200166 4.183188 -1.461538\n-1.083594 -0.641242 4.771042\nLi V F\n1 1 6\ndirect\n0.520402 0.520401 0.526093 Li\n0.020408 0.020390 0.026090 V\n0.253879 0.255259 0.381970 F\n0.255469 0.664600 0.140347 F\n0.256987 0.908896 0.791470 F\n0.783839 0.131932 0.260736 F\n0.785336 0.376152 0.911800 F\n0.786935 0.785505 0.670233 F\n",
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{
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"structure_string": "Sr1 Zn1 F1\n1.0\n4.166366 -0.112073 0.000000\n0.161750 5.910687 0.000000\n0.000000 0.000000 3.834845\nSr Zn F\n1 1 1\ndirect\n0.420094 -0.011687 0.000000 Sr\n-0.080277 0.422867 0.000000 Zn\n-0.079769 -0.188047 0.000000 F\n",
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{
"id": "jvasp-117238",
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"updated_at": "2022-09-04T14:38:43.969115Z",
"structure_string": "Ca9 Fe2 N8\n1.0\n8.894027 0.013172 3.264701\n1.355060 4.732055 0.000000\n-0.012030 0.003445 7.627374\nCa Fe N\n9 2 8\ndirect\n0.000000 0.499999 0.500000 Ca\n0.074431 0.962782 0.764999 Ca\n0.925570 0.037215 0.235000 Ca\n0.654012 0.672993 0.449121 Ca\n0.345989 0.327005 0.550878 Ca\n0.822526 0.588736 0.982794 Ca\n0.177475 0.411262 0.017205 Ca\n0.611811 0.194093 0.812565 Ca\n0.388190 0.805904 0.187434 Ca\n0.614178 0.192911 0.200934 Fe\n0.385823 0.807087 0.799065 Fe\n0.216853 0.891573 0.000699 N\n0.783148 0.108426 -0.000699 N\n0.362847 0.818575 0.583295 N\n0.637153 0.181423 0.416705 N\n0.572172 0.713913 0.812997 N\n0.427829 0.286084 0.187002 N\n0.074922 0.462538 0.755355 N\n0.925079 0.537460 0.244644 N\n",
"nsites": 19,
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"elements": [
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{
"id": "jvasp-119549",
"created_at": "2022-09-04T14:38:35.386989Z",
"updated_at": "2022-09-04T14:38:35.387016Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.576259 -0.005905 -1.461799\n-0.104196 7.938473 -0.034037\n-0.052974 -0.009015 6.939679\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.838735 0.369713 0.321587 Li\n0.221380 0.507757 0.730432 V\n0.785987 0.999245 0.272798 Cr\n0.402046 0.176759 0.515347 P\n0.204836 0.780934 0.090522 P\n0.779552 0.277403 0.908480 P\n0.606330 0.686465 0.482326 P\n0.837647 0.547972 0.515207 O\n0.730977 0.862422 0.488354 O\n0.616495 0.188586 0.391983 O\n0.394424 0.936506 0.093845 O\n0.390582 0.645365 0.257974 O\n0.588490 0.141698 0.749262 O\n0.258567 0.350387 0.514494 O\n0.424527 0.670969 0.628423 O\n0.880139 0.190796 0.112420 O\n0.181070 0.034508 0.458399 O\n0.130164 0.676789 0.894026 O\n0.037085 0.330703 0.835669 O\n0.590575 0.430396 0.921187 O\n0.924373 0.816601 0.140096 O\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Li1 V1 Cr1 P4 O14",
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{
"id": "jvasp-106888",
"created_at": "2022-09-04T14:36:41.320823Z",
"updated_at": "2022-09-04T14:36:41.320849Z",
"structure_string": "Li2 Mn1 F4\n1.0\n3.230721 0.004347 8.115350\n1.559517 2.829397 8.115350\n0.007349 0.004347 8.734782\nLi Mn F\n2 1 4\ndirect\n0.204122 0.204123 0.204122 Li\n0.795878 0.795880 0.795876 Li\n0.000000 0.000000 0.000000 Mn\n0.125928 0.125928 0.125928 F\n0.628703 0.628705 0.628702 F\n0.371296 0.371298 0.371296 F\n0.874072 0.874075 0.874070 F\n",
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"density": 3.0225619128065,
"density_atomic": 0.08798621279434418,
"volume": 79.55791910673038,
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"formula_full": "Li2 Mn1 F4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-22868",
"created_at": "2022-09-04T14:37:35.752198Z",
"updated_at": "2022-09-04T14:37:35.752208Z",
"structure_string": "Rb2 Be6 Zn2 F18\n1.0\n3.366955 -5.831736 -0.000000\n3.366955 5.831736 -0.000000\n0.000000 0.000000 9.762434\nRb Be Zn F\n2 6 2 18\ndirect\n0.666666 0.333332 0.500000 Rb\n0.666666 0.333332 0.000000 Rb\n0.212377 0.277023 0.750000 Be\n0.212376 0.935353 0.250000 Be\n0.722975 0.787622 0.250000 Be\n0.064646 0.277023 0.250000 Be\n0.064645 0.787622 0.750000 Be\n0.722975 0.935353 0.750000 Be\n0.333332 0.666666 0.000000 Zn\n0.333332 0.666666 0.500000 Zn\n0.084757 0.414407 0.118679 F\n0.585591 0.915242 0.881321 F\n0.084757 0.670349 0.881321 F\n0.084757 0.670349 0.618679 F\n0.585591 0.915242 0.618679 F\n0.329650 0.414407 0.881321 F\n0.242115 0.187001 0.250000 F\n0.944887 0.757884 0.250000 F\n0.329650 0.414407 0.618679 F\n0.812997 0.757884 0.750000 F\n0.944887 0.187001 0.750000 F\n0.242115 0.055112 0.750000 F\n0.585591 0.670349 0.118679 F\n0.329649 0.915242 0.381321 F\n0.585591 0.670349 0.381321 F\n0.084757 0.414407 0.381321 F\n0.812998 0.055111 0.250000 F\n0.329649 0.915242 0.118679 F\n",
"nsites": 28,
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],
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"density": 3.022424858633527,
"density_atomic": 0.07303562623740313,
"volume": 383.37454530732276,
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"formula_full": "Rb2 Be6 Zn2 F18",
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{
"id": "jvasp-38315",
"created_at": "2022-09-04T14:37:46.791481Z",
"updated_at": "2022-09-04T14:37:46.791507Z",
"structure_string": "Li1 Ca1 O3\n1.0\n3.737378 0.000000 -0.000000\n0.000000 3.737378 -0.000000\n0.000000 0.000000 3.737378\nLi Ca O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Li1 Ca1 O3",
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},
{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
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"formula_full": "Li4 Mn2 P4 H2 O16",
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"created_at": "2022-09-04T14:36:16.425951Z",
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"structure_string": "Cs1 Ca1 H3\n1.0\n4.590244 -0.000011 -0.000007\n-0.000011 4.590240 -0.000006\n-0.000007 -0.000006 4.590240\nCs Ca H\n1 1 3\ndirect\n0.499998 0.500003 0.499997 Cs\n0.999996 -0.000001 0.999998 Ca\n0.000001 0.999998 0.500000 H\n0.000001 0.500000 0.000001 H\n0.500000 0.999999 -0.000000 H\n",
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{
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"created_at": "2022-09-04T14:36:57.557926Z",
"updated_at": "2022-09-04T14:36:57.557958Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.587550 0.104707 0.637874\n0.682357 4.734295 0.625042\n0.044921 0.181196 7.451775\nCd H C O\n1 4 4 4\ndirect\n0.828083 0.449627 0.306017 Cd\n0.383756 0.019902 0.824309 H\n-0.006423 0.928601 0.763761 H\n0.734644 0.509321 0.707323 H\n0.273418 0.435295 0.773972 H\n0.441896 -0.001309 0.540570 C\n0.303030 0.883975 0.737150 C\n0.463966 0.573631 0.794054 C\n0.526321 0.507957 0.992401 C\n0.299568 0.261379 0.487422 O\n0.712468 0.863278 0.440721 O\n0.325139 0.659476 0.115001 O\n0.790045 0.306029 0.031834 O\n",
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{
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"created_at": "2022-09-04T14:38:43.863571Z",
"updated_at": "2022-09-04T14:38:43.863590Z",
"structure_string": "K4 P1 Se3 O16\n1.0\n7.117266 0.678903 0.635323\n0.911315 7.211958 2.217903\n0.071991 -0.009931 7.373906\nK P Se O\n4 1 3 16\ndirect\n0.397245 0.685546 0.795078 K\n0.603631 0.306601 0.207297 K\n0.016437 0.241985 0.734963 K\n0.984623 0.760526 0.261672 K\n0.520925 0.206410 0.716755 P\n0.897911 0.736673 0.780835 Se\n0.098121 0.269718 0.212800 Se\n0.491547 0.784438 0.285774 Se\n0.595586 0.956865 0.165008 O\n0.411918 0.053682 0.815574 O\n-0.007271 0.137119 0.132064 O\n0.011357 0.861023 0.864423 O\n0.619684 0.634132 0.462883 O\n0.394712 0.338463 0.553279 O\n0.232504 0.391659 0.054488 O\n0.267519 0.902397 0.416000 O\n0.271557 0.092599 0.404528 O\n0.728321 0.919883 0.593595 O\n0.036743 0.613885 0.648023 O\n0.725285 0.107557 0.613039 O\n0.381927 0.683764 0.169872 O\n0.602946 0.307583 0.826514 O\n0.762829 0.616870 0.941529 O\n-0.046048 0.390623 0.344001 O\n",
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}
]
}