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{
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{
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"structure_string": "Sm1 Cr2 B6\n1.0\n0.000000 -0.000000 -3.098637\n-3.279476 4.148761 -1.549317\n3.279476 4.148761 -1.549317\nSm Cr B\n1 2 6\ndirect\n0.000001 0.500000 0.500000 Sm\n0.845263 0.154738 0.154738 Cr\n0.154740 0.845262 0.845262 Cr\n0.500001 0.139257 0.860743 B\n0.500001 0.860743 0.139257 B\n0.697097 0.039200 0.566607 B\n0.302906 0.433393 0.960800 B\n0.697097 0.566607 0.039200 B\n0.302906 0.960800 0.433393 B\n",
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{
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"created_at": "2022-09-04T14:37:06.295788Z",
"updated_at": "2022-09-04T14:37:06.295819Z",
"structure_string": "Mg6 Fe4 O14\n1.0\n5.199075 0.000000 0.000000\n0.000000 4.790134 -1.292062\n-0.000000 -0.125100 9.061606\nMg Fe O\n6 4 14\ndirect\n0.677036 0.771551 0.000000 Mg\n0.177035 0.228448 0.000000 Mg\n0.828377 0.562025 0.614858 Mg\n0.328376 0.437975 0.385142 Mg\n0.828377 0.947165 0.385142 Mg\n0.328376 0.052834 0.614858 Mg\n0.750468 0.353604 0.204543 Fe\n0.250468 0.646395 0.795458 Fe\n0.250468 0.850937 0.204543 Fe\n0.750468 0.149063 0.795458 Fe\n0.296139 0.621804 0.000000 O\n0.796139 0.378196 0.000000 O\n0.439669 0.140028 0.152259 O\n0.939669 0.859971 0.847741 O\n0.049312 0.572944 0.263693 O\n0.549313 0.427055 0.736307 O\n0.205590 0.068844 0.407033 O\n0.049312 0.309251 0.736307 O\n0.705591 0.338189 0.407033 O\n0.205590 0.661810 0.592968 O\n0.939669 0.012231 0.152259 O\n0.705591 0.931155 0.592968 O\n0.549313 0.690748 0.263693 O\n0.439669 0.987769 0.847741 O\n",
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{
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"structure_string": "Cu1 Ni3 O4\n1.0\n0.000000 2.037386 2.037386\n-4.533848 2.028201 -2.028201\n-4.533848 -2.028201 2.028201\nCu Ni O\n1 3 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500001 0.500000 0.000000 Ni\n0.500001 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.784576 0.784576 O\n0.500001 0.745041 0.254959 O\n0.500001 0.254959 0.745041 O\n0.000000 0.215424 0.215424 O\n",
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{
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"created_at": "2022-09-04T14:38:49.890014Z",
"updated_at": "2022-09-04T14:38:49.890037Z",
"structure_string": "Li2 Ni4 O8\n1.0\n4.938303 -0.023283 -2.876487\n-1.596070 4.645463 -2.921266\n-0.014414 0.023283 5.714964\nLi Ni O\n2 4 8\ndirect\n0.500000 0.500000 -0.000001 Li\n0.000000 0.499999 0.499999 Li\n-0.000000 0.500000 -0.000001 Ni\n0.000000 -0.000000 0.500000 Ni\n0.500000 0.000000 0.499999 Ni\n0.000000 0.000000 0.000000 Ni\n0.230746 0.211070 0.480324 O\n0.230746 0.750421 0.019675 O\n0.777138 0.246261 0.530877 O\n0.215383 0.246260 0.969121 O\n0.784616 0.753739 0.030877 O\n0.222862 0.753739 0.469121 O\n0.769254 0.249578 0.980323 O\n0.769254 0.788929 0.519674 O\n",
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{
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"structure_string": "Li4 Co2 B2 O8\n1.0\n4.994998 0.001243 0.000003\n0.157786 4.992506 -0.000003\n0.000002 -0.000002 6.010081\nLi Co B O\n4 2 2 8\ndirect\n0.325182 0.674820 0.500001 Li\n0.674820 0.325181 -0.000001 Li\n0.191181 0.191182 0.750000 Li\n0.808819 0.808818 0.250000 Li\n0.818017 0.818017 0.750000 Co\n0.181984 0.181984 0.250000 Co\n0.316906 0.683095 0.000000 B\n0.683095 0.316905 0.500000 B\n0.204649 0.806898 0.206029 O\n0.193104 0.795352 0.793971 O\n0.795351 0.193103 0.706028 O\n0.806897 0.204649 0.293971 O\n0.279652 0.387175 0.006894 O\n0.612825 0.720349 0.993106 O\n0.387175 0.279651 0.493106 O\n0.720349 0.612825 0.506894 O\n",
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{
"id": "jvasp-47722",
"created_at": "2022-09-04T14:37:30.552173Z",
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"structure_string": "Li3 V2 O6\n1.0\n4.908466 0.073670 -0.107243\n-2.341290 4.389165 0.001367\n-1.088663 -1.648741 4.786802\nLi V O\n3 2 6\ndirect\n0.004303 0.500335 -0.000283 Li\n0.680384 0.884971 -0.038534 Li\n0.328272 0.115735 0.038093 Li\n0.832508 0.676867 0.455332 V\n0.176173 0.323898 0.544161 V\n0.801745 0.297657 0.258717 O\n0.206953 0.703099 0.740774 O\n0.960023 0.085073 0.738695 O\n0.426469 0.555300 0.275624 O\n0.582243 0.445497 0.723822 O\n0.048691 0.915706 0.260808 O\n",
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{
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"structure_string": "Ca8 B16 H64\n1.0\n7.259829 0.000000 0.000000\n-0.000000 8.654662 0.000000\n0.000000 0.000000 13.118931\nCa B H\n8 16 64\ndirect\n0.690222 0.431964 0.885686 Ca\n0.309778 0.068036 0.385686 Ca\n0.809778 0.931964 0.114314 Ca\n0.190222 0.568036 0.614314 Ca\n0.309778 0.568036 0.114314 Ca\n0.690222 0.931964 0.614314 Ca\n0.809778 0.431964 0.385686 Ca\n0.190222 0.068036 0.885686 Ca\n0.358956 0.309564 0.987114 B\n0.962544 0.063435 0.716431 B\n0.141044 0.809564 0.012886 B\n0.641044 0.690435 0.012886 B\n0.858956 0.190435 0.987114 B\n0.462544 0.936565 0.783568 B\n0.537456 0.563435 0.283569 B\n0.037456 0.436565 0.216431 B\n0.641044 0.190435 0.487114 B\n0.037456 0.936565 0.283569 B\n0.358956 0.809564 0.512886 B\n0.962544 0.563435 0.783568 B\n0.858956 0.690435 0.512886 B\n0.462544 0.436565 0.716431 B\n0.537456 0.063435 0.216431 B\n0.141044 0.309564 0.487114 B\n0.091955 0.784362 0.101246 H\n0.091955 0.284362 0.398754 H\n0.681865 0.810909 0.970104 H\n0.815520 0.133813 0.709601 H\n0.726188 0.603054 0.517054 H\n0.585205 0.841621 0.769113 H\n0.001590 0.005384 0.363112 H\n0.051858 0.532632 0.285718 H\n0.908045 0.715638 0.601247 H\n0.681865 0.310909 0.529896 H\n0.181865 0.189091 0.529896 H\n0.591955 0.215638 0.398754 H\n0.511425 0.135647 0.535496 H\n0.501590 0.494616 0.363112 H\n0.226188 0.896945 0.517054 H\n0.914796 0.841621 0.269113 H\n0.498410 0.505383 0.636888 H\n0.318135 0.689091 0.470104 H\n0.011425 0.864353 0.964503 H\n0.184480 0.866187 0.290399 H\n0.684481 0.133813 0.209601 H\n0.051858 0.032632 0.214282 H\n0.011425 0.364353 0.535496 H\n0.184480 0.366187 0.209601 H\n0.408045 0.784362 0.601247 H\n0.988575 0.135647 0.035496 H\n0.815520 0.633813 0.790399 H\n0.001590 0.505383 0.136888 H\n0.226188 0.396946 0.982946 H\n0.488575 0.364353 0.035496 H\n0.414796 0.658379 0.269113 H\n0.488575 0.864353 0.464504 H\n0.085204 0.158379 0.730887 H\n0.998410 0.494616 0.863112 H\n0.273812 0.896945 0.017054 H\n0.511425 0.635647 0.964503 H\n0.498410 0.005384 0.863112 H\n0.726188 0.103054 0.982946 H\n0.501590 0.994616 0.136888 H\n0.914796 0.341621 0.230887 H\n0.085204 0.658379 0.769113 H\n0.988575 0.635647 0.464504 H\n0.315520 0.366187 0.709601 H\n0.818135 0.810909 0.470104 H\n0.818135 0.310909 0.029896 H\n0.448142 0.532632 0.785718 H\n0.998410 0.994616 0.636888 H\n0.773812 0.103054 0.482946 H\n0.448142 0.032632 0.714282 H\n0.591955 0.715638 0.101246 H\n0.948142 0.467368 0.714282 H\n0.551858 0.467368 0.214282 H\n0.908045 0.215638 0.898753 H\n0.273812 0.396946 0.482946 H\n0.773812 0.603054 0.017054 H\n0.408045 0.284362 0.898753 H\n0.948142 0.967368 0.785718 H\n0.551858 0.967368 0.285718 H\n0.181865 0.689091 0.970104 H\n0.315520 0.866187 0.790399 H\n0.585205 0.341621 0.730887 H\n0.318135 0.189091 0.029896 H\n0.414796 0.158379 0.230887 H\n0.684481 0.633813 0.290399 H\n",
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"structure_string": "Li2 P2 N4\n1.0\n3.979163 -0.000000 -2.151477\n-1.163273 3.805329 -2.151477\n0.057216 0.077320 4.861295\nLi P N\n2 2 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 P\n0.250001 0.750000 0.500000 P\n0.295880 0.375000 0.250000 N\n0.954121 0.875000 0.250000 N\n0.125001 0.704121 0.750001 N\n0.625000 0.045879 0.750001 N\n",
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{
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"structure_string": "Li3 V1 Cr3 O8\n1.0\n5.788367 0.006114 0.004364\n-2.793691 -5.069569 -0.004364\n-2.793691 -1.652272 -4.792760\nLi V Cr O\n3 1 3 8\ndirect\n0.000000 1.000000 0.499999 Li\n0.000000 0.500000 0.999999 Li\n0.500000 1.000000 0.999999 Li\n0.500000 0.500001 0.500001 V\n-0.000002 0.500000 0.499999 Cr\n0.500001 0.000002 0.500000 Cr\n0.500001 0.500000 0.000002 Cr\n0.258036 0.741964 0.741964 O\n0.264153 0.279326 0.735848 O\n0.264153 0.735848 0.279326 O\n0.720675 0.735848 0.735848 O\n0.279328 0.264155 0.264155 O\n0.735846 0.264156 0.720672 O\n0.735846 0.720673 0.264155 O\n0.741964 0.258037 0.258037 O\n",
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"created_at": "2022-09-04T14:36:12.370662Z",
"updated_at": "2022-09-04T14:36:12.370681Z",
"structure_string": "Li4 H12 C4 O12\n1.0\n4.799316 0.000000 0.000000\n0.000000 6.281612 0.000000\n0.000000 0.000000 9.939717\nLi H C O\n4 12 4 12\ndirect\n0.727067 0.384447 0.550898 Li\n0.227066 0.884447 0.949103 Li\n0.227066 0.615553 0.449103 Li\n0.727067 0.115553 0.050898 Li\n0.626003 0.395822 0.870815 H\n0.621612 0.658024 0.208916 H\n0.850983 0.479862 0.980571 H\n0.126003 0.604178 0.129186 H\n0.621612 0.841976 0.708917 H\n0.121612 0.158024 0.291084 H\n0.121612 0.341976 0.791084 H\n0.350982 0.979862 0.519429 H\n0.126003 0.895822 0.629186 H\n0.850983 0.020138 0.480571 H\n0.350982 0.520137 0.019429 H\n0.626003 0.104178 0.370815 H\n0.743958 0.611383 0.299089 C\n0.243957 0.388617 0.700911 C\n0.743958 0.888617 0.799089 C\n0.243957 0.111383 0.200911 C\n0.006404 0.903332 0.786207 O\n0.506404 0.096667 0.213794 O\n0.176178 0.896112 0.530675 O\n0.676179 0.396113 0.969325 O\n0.112999 0.421626 0.592428 O\n0.612999 0.578373 0.407572 O\n0.176178 0.603887 0.030675 O\n0.006404 0.596667 0.286206 O\n0.612999 0.921626 0.907572 O\n0.506404 0.403332 0.713794 O\n0.676179 0.103887 0.469325 O\n0.112999 0.078374 0.092428 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O",
"density": 1.5510277877211538,
"density_atomic": 0.10678875056013679,
"volume": 299.6570315894799,
"volume_molar": 5.639302574861295,
"formula_full": "Li4 H12 C4 O12",
"formula_reduced": "LiH3CO3",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 2.9971825625,
"spacegroup": 33
}
]
}