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{
"id": "mp-612405",
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"structure_string": "Fe6 O8\n1.0\n2.988813 5.111457 0.000000\n-2.988813 5.111457 0.000000\n0.000000 1.449280 4.890542\nFe O\n6 8\ndirect\n0.607132 0.107713 0.318235 Fe\n0.606110 0.606110 0.329261 Fe\n0.108879 0.108879 0.318364 Fe\n0.107713 0.607132 0.318235 Fe\n0.360016 0.360016 0.814681 Fe\n0.853712 0.853712 0.824457 Fe\n0.963561 0.963561 0.107814 O\n0.987586 0.490379 0.082309 O\n0.208110 0.744263 0.563909 O\n0.462348 0.462348 0.120039 O\n0.752435 0.752435 0.537314 O\n0.490379 0.987586 0.082309 O\n0.744263 0.208110 0.563909 O\n0.248889 0.248889 0.523388 O\n",
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{
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{
"id": "mp-1200918",
"created_at": "2022-09-04T14:41:54.603197Z",
"structure_string": "Hg4 S8 I8 N16\n1.0\n9.268976 0.000000 0.000000\n0.000000 9.268976 0.000000\n0.000000 0.000000 13.277285\nHg S I N\n4 8 8 16\ndirect\n0.000000 0.500000 0.787563 Hg\n0.000000 0.500000 0.287563 Hg\n0.500000 0.000000 0.712437 Hg\n0.500000 0.000000 0.212437 Hg\n0.000000 0.852821 0.573551 S\n0.000000 0.147179 0.573551 S\n0.352821 0.500000 0.073551 S\n0.647179 0.500000 0.073551 S\n0.500000 0.647179 0.926449 S\n0.500000 0.352821 0.926449 S\n0.147179 0.000000 0.426449 S\n0.852821 0.000000 0.426449 S\n0.263247 0.500000 0.702635 I\n0.736753 0.500000 0.702635 I\n0.000000 0.763247 0.202635 I\n0.000000 0.236753 0.202635 I\n0.236753 0.000000 0.797365 I\n0.763247 0.000000 0.797365 I\n0.500000 0.736753 0.297365 I\n0.500000 0.263247 0.297365 I\n0.000000 0.686977 0.913339 N\n0.000000 0.313023 0.913339 N\n0.186977 0.500000 0.413339 N\n0.813023 0.500000 0.413339 N\n0.500000 0.813023 0.586661 N\n0.500000 0.186977 0.586661 N\n0.313023 0.000000 0.086661 N\n0.686977 0.000000 0.086661 N\n0.140794 0.859206 0.500000 N\n0.859206 0.859206 0.500000 N\n0.140794 0.140794 0.500000 N\n0.859206 0.140794 0.500000 N\n0.359206 0.640794 0.000000 N\n0.640794 0.640794 0.000000 N\n0.359206 0.359206 0.000000 N\n0.640794 0.359206 0.000000 N\n",
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"formula_full": "Hg4 S8 I8 N16",
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{
"id": "mp-1173901",
"created_at": "2022-09-04T14:41:50.086587Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n1.453229 2.664561 0.000000\n-1.453229 2.664561 0.000000\n0.000000 1.172771 9.749987\nLi Mn Co O\n2 1 1 4\ndirect\n0.250919 0.250919 0.247119 Li\n0.749081 0.749081 0.752881 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.628387 0.628387 0.113127 O\n0.104357 0.104357 0.616244 O\n0.895643 0.895643 0.383756 O\n0.371613 0.371613 0.886873 O\n",
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"volume": 75.50813701299525,
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"formula_full": "Li2 Mn1 Co1 O4",
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{
"id": "mp-1188905",
"created_at": "2022-09-04T14:41:47.612112Z",
"structure_string": "U6 Co6 Sb8\n1.0\n-4.658773 4.658773 4.658773\n4.658773 -4.658773 4.658773\n4.658773 4.658773 -4.658773\nU Co Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.250000 0.125000 0.875000 U\n0.750000 0.375000 0.625000 U\n0.125000 0.875000 0.250000 U\n0.375000 0.625000 0.750000 U\n0.375000 0.250000 0.625000 Co\n0.125000 0.750000 0.875000 Co\n0.250000 0.625000 0.375000 Co\n0.750000 0.875000 0.125000 Co\n0.625000 0.375000 0.250000 Co\n0.875000 0.125000 0.750000 Co\n0.666375 0.500000 0.000000 Sb\n0.500000 0.000000 0.666375 Sb\n0.000000 0.666375 0.500000 Sb\n0.833625 0.833625 0.833625 Sb\n0.500000 0.000000 0.166375 Sb\n0.166375 0.500000 0.000000 Sb\n0.000000 0.166375 0.500000 Sb\n0.333625 0.333625 0.333625 Sb\n",
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"formula_full": "U6 Co6 Sb8",
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},
{
"id": "mp-1312265",
"created_at": "2022-09-04T14:41:50.326762Z",
"structure_string": "Na2 V4 O8\n1.0\n6.067674 -0.088010 -0.055586\n-0.087866 6.066257 0.054733\n2.948535 3.029912 4.513734\nNa V O\n2 4 8\ndirect\n0.875768 0.625707 0.249952 Na\n0.124267 0.374301 0.750000 Na\n0.499888 0.500026 0.000138 V\n0.500006 0.000000 0.000026 V\n0.499881 0.999983 0.500133 V\n0.000010 0.999979 0.499979 V\n0.305275 0.769288 0.949052 O\n0.718175 0.754097 0.551076 O\n0.724534 0.191233 0.533589 O\n0.725131 0.758332 0.966066 O\n0.274893 0.241663 0.033895 O\n0.275501 0.808772 0.466368 O\n0.281883 0.245905 0.448848 O\n0.694788 0.230716 0.050878 O\n",
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"formula_full": "Na2 V4 O8",
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{
"id": "mp-1217662",
"created_at": "2022-09-04T14:41:50.095809Z",
"structure_string": "Tb4 Fe34 C3\n1.0\n6.450062 0.000000 0.000000\n0.687605 6.446393 0.000000\n1.512236 1.253966 12.778218\nTb Fe C\n4 34 3\ndirect\n0.348257 0.335505 0.423493 Tb\n0.339318 0.338900 0.925435 Tb\n0.651743 0.664495 0.576507 Tb\n0.660682 0.661100 0.074565 Tb\n0.284736 0.714106 0.250036 Fe\n0.285268 0.714589 0.750598 Fe\n0.998789 0.285958 0.607589 Fe\n0.998598 0.287602 0.105322 Fe\n0.713225 0.998267 0.393351 Fe\n0.711172 0.002186 0.894473 Fe\n0.001211 0.714042 0.392411 Fe\n0.001402 0.712398 0.894678 Fe\n0.286775 0.001733 0.606649 Fe\n0.288828 0.997814 0.105527 Fe\n0.715264 0.285894 0.749964 Fe\n0.714732 0.285411 0.249402 Fe\n0.096452 0.097222 0.298161 Fe\n0.095798 0.095741 0.799400 Fe\n0.903548 0.902778 0.701839 Fe\n0.904202 0.904259 0.200600 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500150 0.000881 0.249543 Fe\n0.499850 0.999119 0.750457 Fe\n0.002169 0.499211 0.751142 Fe\n0.997831 0.500789 0.248858 Fe\n0.654617 0.146488 0.577155 Fe\n0.655124 0.150205 0.076718 Fe\n0.655110 0.658903 0.323024 Fe\n0.657691 0.657008 0.825619 Fe\n0.148135 0.658248 0.578312 Fe\n0.149411 0.655587 0.076742 Fe\n0.345383 0.853512 0.422845 Fe\n0.344876 0.849795 0.923282 Fe\n0.344890 0.341097 0.676976 Fe\n0.342309 0.342992 0.174381 Fe\n0.851865 0.341752 0.421688 Fe\n0.850589 0.344413 0.923258 Fe\n0.500499 0.500657 0.750789 C\n0.499501 0.499343 0.249211 C\n0.000000 0.500000 0.500000 C\n",
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{
"id": "mp-1274020",
"created_at": "2022-09-04T14:41:46.499037Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n3.097721 -4.950392 0.001564\n-2.106111 -4.761755 5.842472\n-5.205886 0.191045 -5.842820\nLi Ti V O\n8 4 4 16\ndirect\n0.879170 0.121035 0.372776 Li\n0.128070 0.377130 0.125560 Li\n0.620146 0.874585 0.622652 Li\n0.372506 0.627288 0.878851 Li\n0.250016 0.750055 0.250176 Li\n0.499225 0.000749 0.999261 Li\n0.001316 0.498823 0.501245 Li\n0.749647 0.250250 0.749570 Li\n0.378061 0.121568 0.368921 Ti\n0.630001 0.379516 0.131116 Ti\n0.121383 0.869012 0.620292 Ti\n0.869303 0.631135 0.878408 Ti\n0.250522 0.249432 0.750341 V\n0.502901 0.497044 0.503088 V\n0.995216 0.004684 0.995052 V\n0.751814 0.748437 0.251939 V\n0.372042 0.350635 0.608887 O\n0.624320 0.607282 0.359779 O\n0.128133 0.110824 0.852564 O\n0.875976 0.855731 0.104378 O\n0.372585 0.895848 0.144374 O\n0.613655 0.147420 0.889229 O\n0.128065 0.640308 0.392667 O\n0.886190 0.390819 0.649174 O\n0.249009 0.004055 0.504034 O\n0.503392 0.251009 0.253703 O\n0.996982 0.753059 0.750937 O\n0.749851 0.503734 0.002826 O\n0.000998 0.248992 0.246974 O\n0.250930 0.495909 0.995789 O\n0.749333 0.997333 0.496503 O\n0.499244 0.746297 0.748936 O\n",
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"formula_full": "Li8 Ti4 V4 O16",
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{
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"created_at": "2022-09-04T14:41:47.617728Z",
"structure_string": "Lu6 Fe1 Sb2\n1.0\n4.008188 -6.942386 0.000000\n4.008188 6.942386 0.000000\n0.000000 0.000000 4.067902\nLu Fe Sb\n6 1 2\ndirect\n0.233094 0.000000 0.000000 Lu\n0.766906 0.766906 0.000000 Lu\n0.000000 0.233094 0.000000 Lu\n0.000000 0.610812 0.500000 Lu\n0.389188 0.389188 0.500000 Lu\n0.610812 0.000000 0.500000 Lu\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n",
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{
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"structure_string": "Li6 V8 O6 F18\n1.0\n5.203696 0.000000 0.000000\n-2.551185 -4.907363 0.000000\n-2.112369 0.675722 -17.100341\nLi V O F\n6 8 6 18\ndirect\n0.825562 0.340461 0.298612 Li\n0.705740 0.419448 0.958497 Li\n0.816196 0.862434 0.797870 Li\n0.658496 0.912495 0.453592 Li\n0.430824 0.820237 0.064595 Li\n0.056439 0.448809 0.672989 Li\n0.005052 0.013705 0.002647 V\n0.001795 0.505865 0.499154 V\n0.762467 0.374699 0.127840 V\n0.506800 0.244672 0.747655 V\n0.510493 0.715962 0.248585 V\n0.244439 0.084474 0.378515 V\n0.744850 0.913351 0.622649 V\n0.242247 0.642851 0.881292 V\n0.801792 0.199221 0.033466 O\n0.789626 0.200038 0.559697 O\n0.701835 0.058742 0.719686 O\n0.694084 0.526654 0.215929 O\n0.240250 0.804670 0.438481 O\n0.157995 0.778479 0.965855 O\n0.754579 0.061541 0.196706 F\n0.719869 0.668159 0.054771 F\n0.695923 0.316715 0.401200 F\n0.792903 0.416048 0.848295 F\n0.783222 0.709487 0.530742 F\n0.795823 0.889283 0.349972 F\n0.321176 0.126472 0.094022 F\n0.772022 0.592206 0.694233 F\n0.232280 0.410050 0.308976 F\n0.693138 0.860188 0.901074 F\n0.189295 0.284667 0.462331 F\n0.192487 0.133422 0.660231 F\n0.203013 0.598126 0.148315 F\n0.326077 0.495659 0.780993 F\n0.332992 0.955805 0.282644 F\n0.299110 0.672965 0.598651 F\n0.277291 0.332655 0.936489 F\n0.223820 0.934759 0.810698 F\n",
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"elements": [
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"chemical_system": "F-Li-O-V",
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"formula_full": "Li6 V8 O6 F18",
"formula_reduced": "Li3V4(OF3)3",
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"updated_at": "2021-11-28T01:35:42.758000Z",
"spacegroup": 1
},
{
"id": "mp-1100662",
"created_at": "2022-09-04T14:41:47.625592Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.447734 9.745971 0.000000\n-1.447734 9.745971 0.000000\n0.000000 1.063732 10.227876\nLi Mn Co O\n9 2 5 16\ndirect\n0.379706 0.379706 0.928902 Li\n0.118445 0.118445 0.804822 Li\n0.882720 0.882720 0.697207 Li\n0.620279 0.620279 0.565062 Li\n0.382868 0.382868 0.438073 Li\n0.118885 0.118885 0.315937 Li\n0.877888 0.877888 0.185984 Li\n0.621918 0.621918 0.055635 Li\n0.498172 0.498172 0.751666 Li\n0.997988 0.997988 0.993244 Mn\n0.750597 0.750597 0.374913 Mn\n0.749581 0.749581 0.874068 Co\n0.250347 0.250347 0.627566 Co\n0.004120 0.004120 0.519819 Co\n0.499866 0.499866 0.255242 Co\n0.249212 0.249212 0.122756 Co\n0.443958 0.443958 0.087250 O\n0.191085 0.191085 0.962825 O\n0.942035 0.942035 0.860400 O\n0.694864 0.694864 0.712817 O\n0.440562 0.440562 0.586929 O\n0.193804 0.193804 0.451530 O\n0.941636 0.941636 0.335068 O\n0.698627 0.698627 0.219419 O\n0.308654 0.308654 0.788130 O\n0.062224 0.062224 0.645849 O\n0.801028 0.801028 0.527852 O\n0.557634 0.557634 0.404781 O\n0.307219 0.307219 0.295400 O\n0.055365 0.055365 0.153026 O\n0.803637 0.803637 0.040510 O\n0.555074 0.555074 0.917319 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.159670558224908,
"density_atomic": 0.11087168295246519,
"volume": 288.6219379723819,
"volume_molar": 5.431631052792728,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:24.758000Z",
"spacegroup": 8
},
{
"id": "mp-1177860",
"created_at": "2022-09-04T14:41:54.629832Z",
"structure_string": "Li8 Si4 Ni4 O16\n1.0\n4.943585 0.000000 0.000000\n0.000000 6.339021 0.000000\n0.000000 0.000000 10.831613\nLi Si Ni O\n8 4 4 16\ndirect\n0.704428 0.871082 0.091300 Li\n0.201285 0.117050 0.168410 Li\n0.701285 0.617050 0.331590 Li\n0.204428 0.371082 0.408700 Li\n0.795572 0.871082 0.591300 Li\n0.298715 0.117050 0.668410 Li\n0.798715 0.617050 0.831590 Li\n0.295572 0.371082 0.908700 Li\n0.191687 0.616825 0.167515 Si\n0.691687 0.116825 0.332485 Si\n0.308313 0.616825 0.667515 Si\n0.808313 0.116825 0.832485 Si\n0.702842 0.367563 0.085042 Ni\n0.202842 0.867563 0.414958 Ni\n0.797158 0.367563 0.585042 Ni\n0.297158 0.867563 0.914958 Ni\n0.302300 0.830544 0.095425 O\n0.296129 0.401175 0.094919 O\n0.857210 0.617799 0.165268 O\n0.797496 0.120063 0.187794 O\n0.297496 0.620063 0.312206 O\n0.357210 0.117799 0.334732 O\n0.796129 0.901175 0.405081 O\n0.802300 0.330544 0.404575 O\n0.197700 0.830544 0.595425 O\n0.203871 0.401175 0.594919 O\n0.642790 0.617799 0.665268 O\n0.702504 0.120063 0.687794 O\n0.202504 0.620063 0.812206 O\n0.142790 0.117799 0.834732 O\n0.703871 0.901175 0.905081 O\n0.697700 0.330544 0.904575 O\n",
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],
"chemical_system": "Li-Ni-O-Si",
"density": 3.2220769822291553,
"density_atomic": 0.09427415472991933,
"volume": 339.4355546509537,
"volume_molar": 6.387902153302236,
"formula_full": "Li8 Si4 Ni4 O16",
"formula_reduced": "Li2SiNiO4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:35:28.908000Z",
"spacegroup": 33
}
]
}