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{
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"structure_string": "Ba1 V2 P4 O14\n1.0\n6.211212 0.015874 0.002258\n-1.725002 6.053660 0.014321\n-1.574678 -1.343510 7.607859\nBa V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.378694 0.695191 0.225943 V\n0.621305 0.304809 0.774057 V\n0.180342 0.464293 0.805291 P\n0.481149 0.247845 0.335693 P\n0.819657 0.535707 0.194710 P\n0.518851 0.752154 0.664307 P\n0.328957 0.307115 0.844476 O\n0.258688 0.598830 0.654236 O\n0.532991 0.769809 0.477399 O\n0.671042 0.692884 0.155524 O\n0.685173 0.635055 0.758724 O\n0.467009 0.230191 0.522602 O\n0.932069 0.318831 0.732296 O\n0.565430 0.976087 0.783349 O\n0.067930 0.681169 0.267705 O\n0.213760 0.642769 0.964731 O\n0.434569 0.023912 0.216651 O\n0.786239 0.357230 0.035269 O\n0.741311 0.401170 0.345764 O\n0.314827 0.364945 0.241276 O\n",
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{
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"structure_string": "Li2 In2 P4 O14\n1.0\n0.000000 4.919140 0.065577\n8.482861 0.000000 0.000000\n0.000000 -2.399003 -6.735156\nLi In P O\n2 2 4 14\ndirect\n0.811487 0.390057 0.332505 Li\n0.188513 0.890057 0.667496 Li\n0.221481 0.248629 0.735244 In\n0.778520 0.748629 0.264757 In\n0.593124 0.068028 0.468123 P\n0.406876 0.568028 0.531877 P\n0.811949 0.460687 0.926536 P\n0.188052 0.960687 0.073464 P\n0.650247 0.305748 0.920262 O\n0.349753 0.805748 0.079738 O\n0.131756 0.041890 0.872579 O\n0.868245 0.541890 0.127421 O\n0.087833 0.437152 0.879952 O\n0.912167 0.937152 0.120048 O\n0.233655 0.414304 0.505944 O\n0.394234 0.083916 0.235154 O\n0.766346 0.914304 0.494056 O\n0.608644 0.564268 0.410546 O\n0.213883 0.715020 0.495056 O\n0.786117 0.215020 0.504944 O\n0.605767 0.583916 0.764847 O\n0.391357 0.064268 0.589454 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.969270Z",
"structure_string": "K3 V1 C1 O8\n1.0\n5.185447 0.027099 -2.094957\n-2.700529 5.801617 -0.228792\n0.009294 -0.008422 6.403420\nK V C O\n3 1 1 8\ndirect\n0.092111 0.598668 0.598668 K\n0.638294 0.349688 0.915170 K\n0.638294 0.915171 0.349688 K\n0.000157 0.000397 0.000397 V\n0.352207 0.341119 0.341119 C\n0.070397 0.251823 0.251822 O\n0.650226 0.894439 0.894438 O\n0.092780 0.027901 0.744470 O\n0.062799 0.814421 0.234673 O\n0.062798 0.234673 0.814421 O\n0.502160 0.510029 0.510028 O\n0.455476 0.240797 0.240797 O\n0.092780 0.744470 0.027901 O\n",
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{
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"created_at": "2022-09-04T14:38:35.623969Z",
"updated_at": "2022-09-04T14:38:35.623999Z",
"structure_string": "Ba4 Cu2 Sn4 F28\n1.0\n5.321454 -0.012852 0.017815\n-2.642943 7.220905 -0.009967\n-0.056134 -0.652454 15.416500\nBa Cu Sn F\n4 2 4 28\ndirect\n0.743834 0.636792 0.375104 Ba\n0.892642 0.636900 0.875112 Ba\n0.254708 0.361228 0.624166 Ba\n0.106406 0.361351 0.124155 Ba\n0.499554 0.999053 0.999652 Cu\n0.499088 0.998887 0.499642 Cu\n0.857155 0.761913 0.128742 Sn\n0.142025 0.236340 0.870592 Sn\n0.904485 0.761805 0.628729 Sn\n0.093803 0.236270 0.370615 Sn\n0.004239 0.360284 0.777636 F\n0.267227 0.160477 0.984311 F\n0.063792 0.979995 0.340711 F\n0.731903 0.837659 0.015000 F\n0.892804 0.160319 0.484311 F\n0.480101 0.112824 0.604775 F\n0.813357 0.257397 0.292974 F\n0.642823 0.637935 0.721683 F\n0.105370 0.837502 0.514992 F\n0.366543 0.885114 0.894524 F\n0.083563 0.018195 0.158544 F\n0.857508 0.281492 0.947236 F\n0.443432 0.257305 0.792939 F\n-0.005080 0.637983 0.221709 F\n0.646866 0.499966 0.084215 F\n0.555726 0.740962 0.206386 F\n0.852783 0.499832 0.584226 F\n0.355473 0.360263 0.277681 F\n0.915604 0.980083 0.840743 F\n0.141637 0.716728 0.052090 F\n0.632599 0.113017 0.104777 F\n0.517977 0.884954 0.394503 F\n0.145515 0.498141 0.415256 F\n0.423524 0.281289 0.447246 F\n0.574781 0.716652 0.552068 F\n0.934440 0.018107 0.658542 F\n0.184977 0.740881 0.706411 F\n0.352305 0.498233 0.915175 F\n",
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{
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"updated_at": "2022-09-04T14:38:31.108443Z",
"structure_string": "Na4 Al2 Ni2 F14\n1.0\n6.136950 0.000000 3.495232\n2.123353 5.955706 3.407066\n-0.026827 -0.006266 7.182368\nNa Al Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Al\n-0.000001 0.500000 0.500001 Al\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.801564 0.951648 0.822834 F\n0.076046 0.677167 0.548353 F\n0.423952 0.951648 0.822835 F\n0.415522 0.307018 0.861937 F\n0.915522 0.361936 0.807019 F\n0.249999 0.874942 0.625059 F\n0.750000 0.125058 0.374942 F\n0.576047 0.048352 0.177166 F\n0.084477 0.638064 0.192982 F\n0.301565 0.322833 0.451648 F\n0.698434 0.677167 0.548353 F\n0.198435 0.048352 0.177167 F\n0.584477 0.692982 0.138064 F\n0.923953 0.322833 0.451648 F\n",
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{
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"created_at": "2022-09-04T14:38:33.981571Z",
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"structure_string": "Ba2 P4 H8 O8\n1.0\n3.148633 7.614510 0.000000\n-3.148633 7.614510 0.000000\n0.000000 0.000000 6.188214\nBa P H O\n2 4 8 8\ndirect\n0.250000 0.250000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.601804 0.601804 0.750000 P\n0.101804 0.101804 0.250000 P\n0.398196 0.398196 0.250000 P\n0.898196 0.898196 0.750000 P\n0.165487 0.922157 0.379885 H\n0.422157 0.665486 0.879884 H\n0.077843 0.834513 0.879884 H\n0.334514 0.577843 0.379885 H\n0.577843 0.334514 0.120115 H\n0.922157 0.165487 0.120115 H\n0.665486 0.422157 0.620115 H\n0.834513 0.077843 0.620115 H\n0.504526 0.803105 0.604015 O\n0.803105 0.504526 0.895984 O\n0.004526 0.303105 0.395985 O\n0.495474 0.196895 0.395985 O\n0.696895 0.995474 0.895984 O\n0.196895 0.495474 0.104015 O\n0.995474 0.696895 0.604015 O\n0.303105 0.004526 0.104015 O\n",
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{
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"created_at": "2022-09-04T14:38:42.751722Z",
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"structure_string": "Li4 Mn4 Al4 O12\n1.0\n5.116860 0.267697 -1.402088\n2.494814 5.094029 -1.648648\n0.355212 -0.209459 10.001530\nLi Mn Al O\n4 4 4 12\ndirect\n0.632051 0.444156 0.873799 Li\n0.132053 0.944154 0.373799 Li\n0.367948 0.555844 0.126200 Li\n0.867946 0.055847 0.626201 Li\n0.958140 0.463922 0.202782 Mn\n0.041859 0.536079 0.797217 Mn\n0.458137 0.963923 0.702781 Mn\n0.541861 0.036078 0.297218 Mn\n0.207845 0.035607 0.956454 Al\n0.707844 0.535604 0.456454 Al\n0.792154 0.964394 0.043546 Al\n0.292154 0.464397 0.543545 Al\n0.179912 0.748877 0.967207 O\n0.439833 0.317140 0.697398 O\n0.939833 0.817139 0.197396 O\n0.560166 0.682861 0.302601 O\n0.060166 0.182861 0.802603 O\n0.615466 0.811441 0.895252 O\n0.115466 0.311439 0.395252 O\n0.384532 0.188560 0.104748 O\n0.884532 0.688562 0.604748 O\n0.820086 0.251123 0.032793 O\n0.320086 0.751123 0.532793 O\n0.679912 0.248878 0.467207 O\n",
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{
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"structure_string": "H6 C9 S1 O1\n1.0\n3.962187 -0.000666 0.738208\n1.130136 6.048358 0.859961\n0.153045 -0.027150 7.251075\nH C S O\n6 9 1 1\ndirect\n0.755208 0.368940 0.474383 H\n0.684447 0.149997 0.059631 H\n0.957876 0.921626 0.952495 H\n0.302988 0.581463 0.421852 H\n0.940319 0.691928 0.723448 H\n0.158856 0.264477 0.182047 H\n0.106127 0.136888 0.298123 C\n0.877393 0.196544 0.461666 C\n0.483925 0.845486 0.103431 C\n0.583232 0.110233 0.792895 C\n0.187567 0.754790 0.434594 C\n0.816238 0.038185 0.616393 C\n0.981153 0.816954 0.603252 C\n0.689911 0.008646 0.982437 C\n0.258864 0.913327 0.280122 C\n0.521682 0.597601 0.037078 S\n0.326862 0.255775 0.788478 O\n",
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"structure_string": "Li8 Cr3 Sb1 O12\n1.0\n4.958603 0.022351 0.010755\n-0.026547 4.977815 0.008882\n-0.018326 -0.015356 8.484632\nLi Cr Sb O\n8 3 1 12\ndirect\n0.500104 -0.001309 0.073520 Li\n0.500041 0.499756 0.249452 Li\n0.500031 0.499329 0.934431 Li\n0.000054 0.500211 0.280981 Li\n0.000009 0.500296 0.577261 Li\n0.499964 0.999880 0.764818 Li\n-0.000037 0.000189 0.739697 Li\n0.000043 0.000392 0.444781 Li\n0.499981 0.500006 0.598231 Cr\n0.500017 0.999992 0.426051 Cr\n-0.000022 0.500137 0.901917 Cr\n0.000038 0.000200 0.099396 Sb\n0.251459 0.845324 0.259853 O\n0.224777 0.826513 0.925544 O\n0.281736 0.824536 0.582313 O\n0.716711 0.675534 0.435031 O\n0.776892 0.667107 0.080158 O\n0.750352 0.643899 0.754779 O\n0.249544 0.356173 0.754777 O\n0.223010 0.333247 0.080166 O\n0.283262 0.324492 0.435020 O\n0.718178 0.175498 0.582357 O\n0.775155 0.173638 0.925569 O\n0.748721 0.154779 0.259974 O\n",
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{
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"structure_string": "Rb2 Na1 Fe1 F6\n1.0\n5.113146 -0.000000 2.952076\n1.704382 4.820720 2.952076\n0.000000 0.000000 5.904153\nRb Na Fe F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.226228 0.773771 0.773772 F\n0.226228 0.773771 0.226229 F\n0.773772 0.226229 0.773771 F\n0.226229 0.226229 0.773771 F\n0.773772 0.226229 0.226229 F\n0.773772 0.773771 0.226229 F\n",
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"created_at": "2022-09-04T14:38:41.486362Z",
"updated_at": "2022-09-04T14:38:41.486380Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.893887 -0.060699 -0.899082\n-0.936718 4.731274 -0.855835\n0.063562 0.135654 9.878676\nLi Mn Co O\n8 2 4 14\ndirect\n0.427427 0.706236 0.921386 Li\n0.570996 0.289382 0.074107 Li\n0.286079 0.142212 0.775786 Li\n0.148530 0.575033 0.630769 Li\n0.003784 0.989911 0.498920 Li\n0.856553 0.437837 0.369694 Li\n0.708928 0.864916 0.230471 Li\n0.434073 0.716807 0.434367 Li\n0.997572 0.998237 0.997636 Mn\n0.146851 0.574987 0.150486 Mn\n0.714570 0.856081 0.711375 Co\n0.857685 0.427583 0.855808 Co\n0.284206 0.143652 0.287541 Co\n0.570661 0.284303 0.568797 Co\n0.617564 0.091471 0.394470 O\n0.668616 0.074552 0.890707 O\n0.807327 0.647098 0.030340 O\n0.532252 0.503323 0.746012 O\n0.388137 0.941533 0.612596 O\n0.233891 0.334436 0.459886 O\n0.075444 0.785692 0.308390 O\n0.945086 0.216739 0.170880 O\n0.191853 0.352269 0.967840 O\n0.331647 0.922309 0.107841 O\n0.051856 0.783377 0.828026 O\n0.901441 0.211855 0.684986 O\n0.778139 0.638896 0.547968 O\n0.468818 0.489245 0.242914 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.530429428485026,
"density_atomic": 0.12220220020827458,
"volume": 229.1284441055756,
"volume_molar": 4.928013366155602,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.554892395812808,
"spacegroup": 1
}
]
}