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{
"id": "jvasp-120690",
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"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.648409 0.000292 1.636358\n2.535340 5.047433 1.636358\n0.005201 0.003208 5.013273\nLi V Cr O\n4 2 2 8\ndirect\n0.120120 0.375263 0.753402 Li\n0.624737 0.879880 0.746598 Li\n0.375263 0.120120 0.253402 Li\n0.879881 0.624736 0.246598 Li\n0.617043 0.382957 0.750000 V\n0.382957 0.617043 0.250000 V\n0.120906 0.879094 0.750000 Cr\n0.879094 0.120906 0.250000 Cr\n0.484012 0.748242 0.509595 O\n0.988047 0.237776 0.509839 O\n0.237777 0.988046 0.009839 O\n0.515988 0.251758 0.490405 O\n0.011954 0.762223 0.490162 O\n0.251758 0.515988 0.990405 O\n0.748242 0.484012 0.009595 O\n0.762223 0.011954 0.990161 O\n",
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{
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"structure_string": "Li1 V6 O7 F5\n1.0\n5.236409 -0.038112 1.903981\n1.240748 5.128240 2.013646\n0.002181 0.097972 7.500519\nLi V O F\n1 6 7 5\ndirect\n0.630345 0.142578 0.363594 Li\n0.277115 0.322668 0.151430 V\n0.658093 0.666032 0.317495 V\n0.016732 0.988765 0.512824 V\n0.331309 0.341065 0.687646 V\n0.673383 0.699623 0.840531 V\n0.023236 0.962774 0.000313 V\n0.310787 0.673284 0.991768 O\n0.229654 0.207988 0.967240 O\n0.629133 0.044067 0.648809 O\n0.379248 0.983363 0.344878 O\n0.932217 0.341374 0.329415 O\n0.758498 0.778591 0.034675 O\n0.045665 0.646019 0.676733 O\n0.588530 0.559204 0.634676 F\n0.393001 0.456097 0.369526 F\n0.924019 0.867645 0.307963 F\n0.083990 0.120656 0.701526 F\n0.698414 0.290239 0.027278 F\n",
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{
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"updated_at": "2022-09-04T14:38:53.051134Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n6.238309 -0.021754 3.398148\n1.978289 5.916362 3.398148\n-0.023640 -0.016960 7.211651\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.414885 0.833007 0.327696 O\n0.822955 0.433422 0.907778 O\n0.405195 0.405195 0.354722 O\n0.830509 0.830509 0.939732 O\n0.166993 0.585115 0.672304 O\n0.566579 0.177045 0.092222 O\n0.169491 0.169492 0.060268 O\n0.177045 0.566579 0.092222 O\n0.594805 0.594805 0.645278 O\n0.433422 0.822955 0.907778 O\n0.116695 0.116695 0.628871 O\n0.883305 0.883305 0.371129 O\n0.585115 0.166993 0.672304 O\n0.833007 0.414886 0.327696 O\n",
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"formula_full": "Er2 Mn3 Sb3 O14",
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{
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"created_at": "2022-09-04T14:38:52.427408Z",
"updated_at": "2022-09-04T14:38:52.427431Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n4.954206 -0.002547 2.363241\n2.560699 4.659845 1.054700\n-0.003331 -0.046919 11.517409\nHf Mg N O\n8 1 8 4\ndirect\n0.050166 0.441334 0.279448 Hf\n0.163641 0.069093 0.804068 Hf\n0.353633 0.424146 0.977729 Hf\n0.535310 0.059659 0.507882 Hf\n0.246121 0.776298 0.449799 Hf\n0.757376 0.122177 0.216778 Hf\n0.624208 0.762865 0.049393 Hf\n0.945927 0.706248 0.744974 Hf\n0.700045 0.409699 0.656605 Mg\n0.740014 0.031758 0.892663 N\n0.165084 0.957733 0.629073 N\n0.898701 0.730876 0.130253 N\n0.500926 0.683842 0.839221 N\n0.496798 0.433839 0.121358 N\n0.368760 0.317659 0.668474 N\n0.352414 0.108453 0.360319 N\n0.647864 0.397517 0.379332 N\n0.026822 0.433395 0.914377 O\n0.190969 0.126864 0.130774 O\n0.980429 0.810172 0.347878 O\n0.859535 0.703403 0.581120 O\n",
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{
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"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
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{
"id": "jvasp-116647",
"created_at": "2022-09-04T14:38:52.438108Z",
"updated_at": "2022-09-04T14:38:52.438127Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n6.208415 -0.009773 2.135893\n-3.117452 5.308051 2.283173\n-0.122867 -0.009777 6.564403\nSr Ca Mn O\n2 2 4 12\ndirect\n0.500003 0.000003 -0.000003 Sr\n0.000002 0.000003 0.499997 Sr\n0.499989 0.499983 0.499988 Ca\n-0.000008 0.499984 -0.000011 Ca\n0.500017 -0.000014 0.499976 Mn\n0.000018 0.499997 0.499966 Mn\n0.000018 -0.000014 -0.000024 Mn\n0.500019 0.499998 -0.000035 Mn\n0.750005 0.296491 0.453513 O\n0.249990 0.296484 0.953533 O\n0.038849 0.788858 0.250010 O\n0.538840 0.788860 0.750018 O\n-0.038864 0.211150 0.750014 O\n0.250005 0.500006 0.250026 O\n0.749983 -0.000008 0.250019 O\n0.250000 0.000022 0.750005 O\n0.750004 0.703523 0.046481 O\n0.749988 0.500003 0.750011 O\n0.461142 0.211149 0.250009 O\n0.249989 0.703518 0.546501 O\n",
"nsites": 20,
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{
"id": "jvasp-116576",
"created_at": "2022-09-04T14:38:52.687600Z",
"updated_at": "2022-09-04T14:38:52.687633Z",
"structure_string": "K2 Zn4 P4 O16\n1.0\n4.987811 -0.213422 -1.033397\n-2.954170 8.080975 -0.185662\n-0.102669 1.034670 9.058944\nK Zn P O\n2 4 4 16\ndirect\n0.530902 0.821707 0.687977 K\n0.469097 0.178293 0.312023 K\n0.714435 0.863143 0.141072 Zn\n0.285564 0.136857 0.858928 Zn\n0.235911 0.527636 0.283689 Zn\n0.764088 0.472364 0.716310 Zn\n0.099191 0.755353 0.970503 P\n0.900809 0.244647 0.029497 P\n0.102513 0.306512 0.582788 P\n0.897486 0.693488 0.417212 P\n0.187285 0.230313 0.015549 O\n0.075181 0.129949 0.650947 O\n0.924818 0.870051 0.349053 O\n0.350979 0.441060 0.685241 O\n0.649020 0.558939 0.314758 O\n0.812714 0.769687 0.984450 O\n0.850423 0.687859 0.579817 O\n0.813375 0.330968 0.574663 O\n0.049889 0.597457 0.883701 O\n0.950111 0.402543 0.116298 O\n0.186624 0.669031 0.425337 O\n0.734033 0.094912 0.121258 O\n0.708316 0.249112 0.871944 O\n0.291683 0.750888 0.128055 O\n0.149576 0.312141 0.420182 O\n0.265966 0.905087 0.878741 O\n",
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{
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"created_at": "2022-09-04T14:38:54.202940Z",
"updated_at": "2022-09-04T14:38:54.202966Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.892397 -0.000000 0.000000\n0.000000 5.911706 0.000000\n-0.000000 -0.000000 10.308754\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993472 0.249999 0.270694 Ni\n0.506529 0.249999 0.770693 Ni\n0.006529 0.750001 0.729305 Ni\n0.493471 0.750001 0.229306 Ni\n0.562403 0.750001 0.906641 As\n0.937597 0.750001 0.406640 As\n0.437598 0.249999 0.093359 As\n0.062403 0.249999 0.593359 As\n0.270461 0.476212 0.169328 O\n0.770462 0.523788 0.330672 O\n0.270461 0.023788 0.169328 O\n0.770462 0.976213 0.330672 O\n0.729539 0.523788 0.830671 O\n0.229539 0.476212 0.669328 O\n0.792070 0.750001 0.559858 O\n0.212832 0.750001 0.905720 O\n0.292070 0.249999 0.940141 O\n0.707931 0.750001 0.059858 O\n0.287168 0.750001 0.405720 O\n0.712835 0.249999 0.594280 O\n0.229539 0.023788 0.669328 O\n0.787167 0.249999 0.094280 O\n0.207930 0.249999 0.440142 O\n0.729539 0.976213 0.830671 O\n",
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{
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"created_at": "2022-09-04T14:38:52.674889Z",
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"structure_string": "Tl8 Cu2 Te2 O12\n1.0\n5.750879 0.055614 1.706718\n0.552734 8.103026 3.394754\n-0.004599 0.031457 9.249604\nTl Cu Te O\n8 2 2 12\ndirect\n0.919960 0.110293 0.797741 Tl\n0.080039 0.889707 0.202259 Tl\n0.873882 0.254073 0.345412 Tl\n0.126118 0.745928 0.654588 Tl\n0.273080 0.390073 0.465863 Tl\n0.726919 0.609927 0.534136 Tl\n0.509285 0.923939 0.763050 Tl\n0.490714 0.076062 0.236950 Tl\n0.776065 0.444511 0.944281 Cu\n0.223935 0.555489 0.055718 Cu\n0.658711 0.668342 0.135487 Te\n0.341288 0.331658 0.864512 Te\n0.631126 0.256300 0.953457 O\n0.270321 0.108234 0.920510 O\n0.729678 0.891766 0.079489 O\n0.536944 0.347283 0.652413 O\n0.463055 0.652717 0.347586 O\n0.837126 0.665973 0.920070 O\n0.162873 0.334028 0.079929 O\n0.937794 0.574612 0.228585 O\n0.062205 0.425388 0.771414 O\n0.402553 0.560158 0.833286 O\n0.597446 0.439842 0.166714 O\n0.368874 0.743700 0.046543 O\n",
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"formula_full": "Tl8 Cu2 Te2 O12",
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{
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"created_at": "2022-09-04T14:38:53.651419Z",
"updated_at": "2022-09-04T14:38:53.651452Z",
"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n5.776696 0.000000 0.000000\n-2.888348 5.002765 0.000000\n-0.000000 -0.000000 14.333421\nBa Co Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.086633 Ba\n0.666667 0.333334 0.913367 Ba\n0.666667 0.333334 0.586633 Ba\n0.333334 0.666667 0.413367 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333334 0.666667 0.845004 Ir\n0.666667 0.333334 0.154996 Ir\n0.666667 0.333334 0.345004 Ir\n0.333334 0.666667 0.654996 Ir\n0.666469 0.833235 0.919833 O\n0.833235 0.166766 0.419833 O\n0.333532 0.166766 0.080167 O\n0.166766 0.833235 0.580167 O\n0.166766 0.333532 0.919833 O\n0.333532 0.166766 0.419833 O\n0.833235 0.666469 0.080167 O\n0.666469 0.833235 0.580167 O\n0.974978 0.487488 0.250000 O\n0.166766 0.333532 0.580167 O\n0.487488 0.512513 0.750000 O\n0.512513 0.487488 0.250000 O\n0.025023 0.512513 0.750000 O\n0.833235 0.166766 0.080167 O\n0.487488 0.974978 0.750000 O\n0.512512 0.025023 0.250000 O\n0.833235 0.666469 0.419833 O\n0.166766 0.833235 0.919833 O\n",
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{
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"created_at": "2022-09-04T14:38:53.220225Z",
"updated_at": "2022-09-04T14:38:53.220250Z",
"structure_string": "Ca3 Y1 Ti4 O12\n1.0\n7.668237 -0.000000 0.000000\n0.000000 5.365221 0.017141\n-0.000000 -0.001597 5.519443\nCa Y Ti O\n3 1 4 12\ndirect\n0.500000 0.488817 0.549807 Ca\n-0.000000 0.990997 0.953597 Ca\n-0.000000 0.511561 0.449863 Ca\n0.500000 0.012369 0.060524 Y\n0.248302 0.998206 0.503327 Ti\n0.751712 0.502667 0.998717 Ti\n0.751698 0.998206 0.503327 Ti\n0.248288 0.502667 0.998717 Ti\n0.299728 0.290129 0.287704 O\n0.699371 0.198136 0.799569 O\n0.700273 0.290129 0.287704 O\n0.300630 0.198136 0.799569 O\n0.206648 0.701428 0.703698 O\n0.500000 0.915365 0.472084 O\n-0.000000 0.084556 0.523784 O\n-0.000000 0.420097 0.022533 O\n0.211616 0.798692 0.203173 O\n0.500000 0.597714 0.975428 O\n0.788384 0.798692 0.203173 O\n0.793352 0.701428 0.703698 O\n",
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{
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"created_at": "2022-09-04T14:38:52.265074Z",
"updated_at": "2022-09-04T14:38:52.265103Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Er",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Er-Mo-O",
"density": 5.07567742689766,
"density_atomic": 0.059000508340245804,
"volume": 237.2860911513576,
"volume_molar": 10.206930295026185,
"formula_full": "Er2 Mo2 Cl2 O8",
"formula_reduced": "ErMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.400416281071429,
"spacegroup": 12
}
]
}