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{
"id": "jvasp-116804",
"created_at": "2022-09-04T14:38:44.885411Z",
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"structure_string": "K6 Mo4 Br2 O14\n1.0\n5.960996 0.000000 0.000000\n-2.980498 5.162374 0.000000\n-0.000000 -0.000000 15.671561\nK Mo Br O\n6 4 2 14\ndirect\n0.666667 0.333333 0.457975 K\n0.333333 0.666666 0.542025 K\n0.333333 0.666666 0.957975 K\n0.666667 0.333333 0.750000 K\n0.666667 0.333333 0.042025 K\n0.333333 0.666666 0.250000 K\n0.000000 0.000000 0.870219 Mo\n0.000000 0.000000 0.629781 Mo\n0.000000 0.000000 0.370219 Mo\n0.000000 0.000000 0.129781 Mo\n0.666667 0.333333 0.250000 Br\n0.333333 0.666666 0.750000 Br\n0.317280 0.158641 0.908962 O\n0.841359 0.682719 0.591037 O\n0.158641 0.317280 0.091038 O\n0.000000 0.000000 0.750000 O\n0.682720 0.841359 0.091038 O\n0.682720 0.841359 0.408962 O\n0.841360 0.158641 0.591037 O\n0.158640 0.841359 0.091038 O\n0.158641 0.317280 0.408962 O\n0.841359 0.682719 0.908962 O\n0.158640 0.841359 0.408962 O\n0.000000 0.000000 0.250000 O\n0.317280 0.158641 0.591037 O\n0.841360 0.158641 0.908962 O\n",
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{
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{
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"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
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{
"id": "jvasp-88734",
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"updated_at": "2022-09-04T14:35:52.125088Z",
"structure_string": "Li16 Zr4 F32\n1.0\n5.653771 -0.000000 0.000000\n0.000000 9.574839 0.000000\n0.000000 0.000000 9.636345\nLi Zr F\n16 4 32\ndirect\n0.118354 0.369123 0.058036 Li\n0.629340 0.398140 0.418428 Li\n0.129340 0.101860 0.581571 Li\n0.870660 0.898141 0.081572 Li\n0.370660 0.601860 0.918428 Li\n0.370660 0.601860 0.581571 Li\n0.870660 0.898141 0.418428 Li\n0.629340 0.398140 0.081572 Li\n0.129340 0.101860 0.918428 Li\n0.618354 0.130877 0.558036 Li\n0.381646 0.869123 0.058036 Li\n0.881646 0.630877 0.941963 Li\n0.881646 0.630877 0.558036 Li\n0.381646 0.869123 0.441964 Li\n0.618354 0.130877 0.941963 Li\n0.118354 0.369123 0.441964 Li\n0.370981 0.135351 0.250000 Zr\n0.629019 0.864649 0.750000 Zr\n0.129019 0.635351 0.250000 Zr\n0.870981 0.364649 0.750000 Zr\n0.144304 0.020236 0.116158 F\n0.855696 0.979764 0.616157 F\n0.376965 0.709575 0.750000 F\n0.623035 0.290426 0.250000 F\n0.380938 0.789360 0.250000 F\n0.619062 0.210640 0.750000 F\n0.119062 0.289360 0.250000 F\n0.373229 0.236223 0.035748 F\n0.873229 0.263777 0.964251 F\n0.126771 0.736223 0.464252 F\n0.626770 0.763777 0.535748 F\n0.626770 0.763777 0.964251 F\n0.126771 0.736223 0.035748 F\n0.873229 0.263777 0.535748 F\n0.373229 0.236223 0.464252 F\n0.605163 0.022701 0.379731 F\n0.880938 0.710640 0.750000 F\n0.894837 0.522701 0.120269 F\n0.394837 0.977299 0.879731 F\n0.394837 0.977299 0.620269 F\n0.894837 0.522701 0.379731 F\n0.105163 0.477299 0.879731 F\n0.605163 0.022701 0.120269 F\n0.144304 0.020236 0.383842 F\n0.105163 0.477299 0.620269 F\n0.876965 0.790426 0.250000 F\n0.855696 0.979764 0.883842 F\n0.644304 0.479764 0.616157 F\n0.355696 0.520236 0.383842 F\n0.644304 0.479764 0.883842 F\n0.123035 0.209574 0.750000 F\n0.355696 0.520236 0.116158 F\n",
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{
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"created_at": "2022-09-04T14:38:49.834036Z",
"updated_at": "2022-09-04T14:38:49.834066Z",
"structure_string": "Li2 Mn4 F18\n1.0\n4.723885 0.179720 -0.519484\n-1.261188 7.665857 -2.706513\n1.130878 0.213463 7.415320\nLi Mn F\n2 4 18\ndirect\n0.102659 0.178183 0.393792 Li\n-0.102659 0.821817 0.606209 Li\n0.586675 0.221409 0.771250 Mn\n0.331304 0.658265 0.813700 Mn\n0.668695 0.341734 0.186301 Mn\n0.413324 0.778591 0.228751 Mn\n0.796754 0.233346 0.575430 F\n0.524862 0.552846 0.185765 F\n0.712757 0.870192 0.367070 F\n-0.131779 0.335718 -0.045209 F\n0.059022 0.537013 0.673549 F\n0.609455 0.776552 0.000562 F\n0.817618 0.148978 0.178429 F\n0.182380 0.851022 0.821572 F\n0.131778 0.664283 0.045209 F\n0.940977 0.462987 0.326452 F\n0.713737 0.021811 0.759674 F\n0.287241 0.129808 0.632930 F\n0.475137 0.447154 0.814236 F\n0.203245 0.766654 0.424570 F\n0.286262 -0.021811 0.240327 F\n0.573704 0.667086 0.630444 F\n0.390543 0.223449 -0.000561 F\n0.426295 0.332914 0.369557 F\n",
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{
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"created_at": "2022-09-04T14:36:05.627969Z",
"updated_at": "2022-09-04T14:36:05.627997Z",
"structure_string": "Y4 Mg4\n1.0\n12.178430 0.000000 0.329673\n0.000000 3.679846 0.000000\n-2.539205 0.000000 4.794771\nY Mg\n4 4\ndirect\n0.614519 0.500001 0.864335 Y\n0.885480 0.000000 0.135664 Y\n0.114520 0.000000 0.864335 Y\n0.385480 0.500001 0.135665 Y\n0.856918 0.500001 0.607309 Mg\n0.643082 0.000000 0.392690 Mg\n0.356918 0.000000 0.607309 Mg\n0.143082 0.500001 0.392690 Mg\n",
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{
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"created_at": "2022-09-04T14:36:38.740555Z",
"updated_at": "2022-09-04T14:36:38.740576Z",
"structure_string": "Cr6 H2 O16\n1.0\n3.586981 0.000000 0.000000\n0.000000 5.893374 -2.990170\n0.000000 -3.400555 14.703782\nCr H O\n6 2 16\ndirect\n0.250000 0.683534 0.920000 Cr\n0.750000 0.316466 0.080000 Cr\n0.750000 -0.152874 0.811151 Cr\n0.250000 0.152875 0.188849 Cr\n0.250000 0.616559 0.461011 Cr\n0.750000 0.383441 0.538988 Cr\n0.250000 0.896996 0.250433 H\n0.750000 0.103004 0.749567 H\n0.250000 0.475911 0.541272 O\n0.750000 0.524089 0.458728 O\n0.750000 0.476584 0.672624 O\n0.750000 0.198039 0.169857 O\n0.250000 0.797468 0.060059 O\n0.750000 0.072738 0.447620 O\n0.250000 0.801961 0.830143 O\n0.250000 0.523416 0.327376 O\n0.250000 0.370974 0.833642 O\n0.750000 -0.084151 0.714606 O\n0.750000 0.202532 0.939940 O\n0.750000 0.629026 0.166358 O\n0.250000 0.927262 0.552380 O\n0.250000 0.226736 0.075343 O\n0.750000 0.773264 0.924657 O\n0.250000 0.084152 0.285394 O\n",
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{
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"structure_string": "Mg6 In2\n1.0\n0.000000 -0.000000 -5.233027\n-3.157523 -5.468946 -0.000000\n-3.157523 5.468946 0.000000\nMg In\n6 2\ndirect\n0.750000 0.166315 0.332624 Mg\n0.750000 0.166311 0.833689 Mg\n0.750000 0.667375 0.833684 Mg\n0.250000 0.833684 0.667375 Mg\n0.250000 0.833689 0.166311 Mg\n0.250000 0.332624 0.166315 Mg\n0.750000 0.666669 0.333330 In\n0.250000 0.333330 0.666669 In\n",
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{
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{
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"updated_at": "2022-09-04T14:37:28.544420Z",
"structure_string": "K4 Na2 In2 As4\n1.0\n6.246033 -0.000000 -2.528602\n-1.034564 6.214015 -2.555530\n0.031649 0.011291 9.056805\nK Na In As\n4 2 2 4\ndirect\n0.415069 0.675342 0.350686 K\n0.064383 0.824656 0.649314 K\n0.935617 0.175343 0.350686 K\n0.584931 0.324657 0.649314 K\n0.000000 0.250000 -0.000000 Na\n0.000000 0.749999 -0.000000 Na\n0.500000 0.749999 0.000000 In\n0.500000 0.250000 0.000000 In\n0.175073 0.396437 0.792874 As\n0.824927 0.603562 0.207126 As\n0.382198 0.103563 0.207126 As\n0.617802 0.896436 0.792874 As\n",
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{
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"created_at": "2022-09-04T14:35:42.695671Z",
"updated_at": "2022-09-04T14:35:42.695694Z",
"structure_string": "Rb2 Cu1 Sb1 Cl6\n1.0\n6.312934 -0.000000 3.644774\n2.104312 5.951891 3.644774\n-0.000000 -0.000000 7.289548\nRb Cu Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741346 0.258654 0.258654 Cl\n0.258654 0.258654 0.741346 Cl\n0.258653 0.741346 0.741346 Cl\n0.258653 0.741346 0.258653 Cl\n0.741346 0.258654 0.741346 Cl\n0.741346 0.741346 0.258653 Cl\n",
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{
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"created_at": "2022-09-04T14:38:08.598936Z",
"updated_at": "2022-09-04T14:38:08.598964Z",
"structure_string": "Zn8 P16\n1.0\n7.359475 0.000000 0.000000\n0.000000 7.471123 -1.696272\n0.000000 -0.082047 8.939136\nZn P\n8 16\ndirect\n0.085182 0.475242 0.387002 Zn\n0.414818 0.975242 0.387002 Zn\n0.914819 0.524757 0.612999 Zn\n0.740399 0.147073 0.077305 Zn\n0.585182 0.024757 0.612998 Zn\n0.759602 0.647073 0.077305 Zn\n0.240398 0.352926 0.922696 Zn\n0.259602 0.852926 0.922696 Zn\n0.015349 0.694613 0.243672 P\n0.011372 0.182796 0.233092 P\n0.246691 0.645646 0.081727 P\n0.253309 0.145646 0.081727 P\n0.984652 0.305386 0.756329 P\n0.081868 0.977218 0.382828 P\n0.746691 0.854353 0.918274 P\n0.488628 0.682796 0.233092 P\n0.418132 0.477218 0.382828 P\n0.753310 0.354353 0.918274 P\n0.988629 0.817203 0.766909 P\n0.484651 0.194613 0.243672 P\n0.511372 0.317203 0.766909 P\n0.918133 0.022781 0.617173 P\n0.581868 0.522781 0.617173 P\n0.515349 0.805386 0.756329 P\n",
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"volume_molar": 12.307276444560157,
"formula_full": "Zn8 P16",
"formula_reduced": "ZnP2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.2658404666666667,
"spacegroup": 14
}
]
}