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{
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{
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{
"id": "mp-1036912",
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"structure_string": "Mg30 Co1 C1 O32\n1.0\n8.496313 0.000000 0.000000\n0.000000 8.496313 0.000000\n0.000000 0.000000 8.517233\nMg Co C O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251847 0.251847 0.000000 Mg\n0.251847 0.748153 0.000000 Mg\n0.748153 0.251847 0.000000 Mg\n0.748153 0.748153 0.000000 Mg\n0.250117 0.250117 0.500000 Mg\n0.250117 0.749883 0.500000 Mg\n0.749883 0.250117 0.500000 Mg\n0.749883 0.749883 0.500000 Mg\n0.000000 0.249039 0.249443 Mg\n0.000000 0.750961 0.249443 Mg\n0.500000 0.251412 0.248271 Mg\n0.500000 0.748588 0.248271 Mg\n0.000000 0.249039 0.750557 Mg\n0.000000 0.750961 0.750557 Mg\n0.500000 0.251412 0.751729 Mg\n0.500000 0.748588 0.751729 Mg\n0.249039 0.000000 0.249443 Mg\n0.251412 0.500000 0.248271 Mg\n0.750961 0.000000 0.249443 Mg\n0.748588 0.500000 0.248271 Mg\n0.249039 0.000000 0.750557 Mg\n0.251412 0.500000 0.751729 Mg\n0.750961 0.000000 0.750557 Mg\n0.748588 0.500000 0.751729 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.256354 O\n0.000000 0.500000 0.248838 O\n0.500000 0.000000 0.248838 O\n0.500000 0.500000 0.251302 O\n0.000000 0.000000 0.743646 O\n0.000000 0.500000 0.751162 O\n0.500000 0.000000 0.751162 O\n0.500000 0.500000 0.748698 O\n0.250320 0.250320 0.249022 O\n0.250320 0.749680 0.249022 O\n0.749680 0.250320 0.249022 O\n0.749680 0.749680 0.249022 O\n0.250320 0.250320 0.750978 O\n0.250320 0.749680 0.750978 O\n0.749680 0.250320 0.750978 O\n0.749680 0.749680 0.750978 O\n0.000000 0.250698 0.000000 O\n0.000000 0.749302 0.000000 O\n0.500000 0.248200 0.000000 O\n0.500000 0.751800 0.000000 O\n0.000000 0.251148 0.500000 O\n0.000000 0.748852 0.500000 O\n0.500000 0.250577 0.500000 O\n0.500000 0.749423 0.500000 O\n0.250698 0.000000 0.000000 O\n0.248200 0.500000 0.000000 O\n0.749302 0.000000 0.000000 O\n0.751800 0.500000 0.000000 O\n0.251148 0.000000 0.500000 O\n0.250577 0.500000 0.500000 O\n0.748852 0.000000 0.500000 O\n0.749423 0.500000 0.500000 O\n",
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"spacegroup": 123
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{
"id": "mp-1044397",
"created_at": "2022-09-04T14:39:10.044608Z",
"structure_string": "Ti2 Zn2 P6 W2 O24\n1.0\n8.698914 -0.179602 -0.125250\n4.441199 7.481919 -0.125250\n4.441199 2.468095 7.064227\nTi Zn P W O\n2 2 6 2 24\ndirect\n0.146640 0.146640 0.146640 Ti\n0.646640 0.646640 0.646640 Ti\n0.001941 0.001941 0.001941 Zn\n0.501941 0.501941 0.501941 Zn\n0.041480 0.448471 0.759201 P\n0.448471 0.759201 0.041480 P\n0.759201 0.041480 0.448471 P\n0.259201 0.948471 0.541480 P\n0.541480 0.259201 0.948471 P\n0.948471 0.541480 0.259201 P\n0.357894 0.357894 0.357894 W\n0.857894 0.857894 0.857894 W\n0.093991 0.502356 0.330944 O\n0.330944 0.093991 0.502356 O\n0.051517 0.253972 0.918000 O\n0.502356 0.330944 0.093991 O\n0.002356 0.593991 0.830944 O\n0.235480 0.432980 0.602860 O\n0.253972 0.918000 0.051517 O\n0.432980 0.602860 0.235480 O\n0.193349 0.001578 0.377344 O\n0.602860 0.235480 0.432980 O\n0.102860 0.932980 0.735480 O\n0.377344 0.193349 0.001578 O\n0.593991 0.830944 0.002356 O\n0.918000 0.051517 0.253972 O\n0.418000 0.753972 0.551517 O\n0.830944 0.002356 0.593991 O\n0.551517 0.418000 0.753972 O\n0.735480 0.102860 0.932980 O\n0.753972 0.551517 0.418000 O\n0.001578 0.377344 0.193349 O\n0.501578 0.693349 0.877344 O\n0.932980 0.735480 0.102860 O\n0.693349 0.877344 0.501578 O\n0.877344 0.501578 0.693349 O\n",
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"elements": [
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],
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"formula_full": "Ti2 Zn2 P6 W2 O24",
"formula_reduced": "TiZnP3WO12",
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"energy": -288.86537303,
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"updated_at": "2021-11-28T01:34:23.795000Z",
"spacegroup": 161
},
{
"id": "mp-530074",
"created_at": "2022-09-04T14:39:43.111156Z",
"structure_string": "B56 C14\n1.0\n5.118911 0.000000 0.000000\n-2.117424 4.660342 0.000000\n-1.864403 -2.095878 22.191459\nB C\n56 14\ndirect\n0.325634 0.006772 0.998412 B\n0.129223 0.938895 0.065688 B\n0.992742 0.673875 0.998564 B\n0.735310 0.795784 0.199933 B\n0.538317 0.728929 0.265974 B\n0.470611 0.662191 0.135356 B\n0.750254 0.768541 0.037855 B\n0.404679 0.451383 0.199827 B\n0.270672 0.288266 0.037869 B\n0.936607 0.530744 0.467990 B\n0.164891 0.556770 0.240189 B\n0.873744 0.466038 0.336819 B\n0.120643 0.518026 0.159887 B\n0.802589 0.269457 0.401137 B\n0.681949 0.079674 0.240376 B\n0.919656 0.142292 0.062502 B\n0.637141 0.040503 0.159792 B\n0.544171 0.389164 0.602704 B\n0.279198 0.258146 0.537901 B\n0.558429 0.361053 0.440360 B\n0.516454 0.324974 0.360075 B\n0.214264 0.059296 0.602883 B\n0.080481 0.877354 0.440434 B\n0.039094 0.841848 0.359900 B\n0.329181 0.937141 0.263401 B\n0.262571 0.868947 0.132207 B\n0.068292 0.801686 0.199051 B\n0.933503 0.197607 0.801037 B\n0.972997 0.151289 0.642695 B\n0.674145 0.063015 0.736752 B\n0.930893 0.113689 0.562461 B\n0.795698 0.935616 0.400229 B\n0.603848 0.867923 0.801041 B\n0.492146 0.670243 0.642717 B\n0.449360 0.632753 0.562461 B\n0.726267 0.735789 0.464797 B\n0.662853 0.672550 0.334186 B\n0.451395 0.605069 0.400329 B\n0.361196 0.960105 0.839833 B\n0.063678 0.871073 0.934071 B\n0.321130 0.922521 0.759654 B\n0.208244 0.726135 0.602065 B\n0.880124 0.479032 0.839832 B\n0.837506 0.438906 0.759653 B\n0.138303 0.528211 0.665920 B\n0.072313 0.464838 0.534736 B\n0.876763 0.394688 0.601916 B\n0.710541 0.728779 0.957443 B\n0.596001 0.533641 0.799264 B\n0.528620 0.335215 0.863407 B\n0.229352 0.247715 0.957423 B\n0.462601 0.269190 0.731367 B\n0.266023 0.203672 0.799264 B\n0.987871 0.342104 0.997451 B\n0.656004 0.010130 0.997267 B\n0.853216 0.076554 0.929222 B\n0.512874 0.560274 0.072154 C\n0.123178 0.601178 0.400887 C\n0.931807 0.349237 0.276137 C\n0.874885 0.249193 0.124694 C\n0.338903 0.327723 0.666189 C\n0.400300 0.122519 0.199272 C\n0.325804 0.149141 0.475645 C\n0.273015 0.056014 0.324078 C\n0.728333 0.136389 0.864218 C\n0.739610 0.939182 0.678209 C\n0.687475 0.841485 0.527999 C\n0.122923 0.752293 0.874829 C\n0.079069 0.647265 0.725969 C\n0.472436 0.452303 0.924142 C\n",
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{
"id": "mp-753050",
"created_at": "2022-09-04T14:39:13.249972Z",
"structure_string": "Li4 Fe2 Ni2 O8\n1.0\n2.095515 4.721349 -0.000077\n-0.000092 -0.000055 5.782319\n5.162309 -0.182202 -0.000079\nLi Fe Ni O\n4 2 2 8\ndirect\n0.500005 0.250009 0.999995 Li\n0.999986 0.749993 0.500014 Li\n0.500009 0.000767 0.500001 Li\n0.999998 0.499231 0.999992 Li\n0.499984 0.750012 0.000016 Fe\n0.999960 0.249988 0.500039 Fe\n0.000025 0.000396 0.999994 Ni\n0.500008 0.499604 0.499976 Ni\n0.768001 0.249858 0.267699 O\n0.266038 0.750148 0.766333 O\n0.232303 0.250163 0.731997 O\n0.733669 0.749832 0.233960 O\n0.728577 0.499817 0.728825 O\n0.228872 0.000172 0.228613 O\n0.771163 0.000183 0.771407 O\n0.271403 0.499828 0.271140 O\n",
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{
"id": "mp-1229316",
"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 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],
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"formula_full": "K1 Ca1 Hf1 Bi1 O6",
"formula_reduced": "KCaHfBiO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:23.784000Z",
"spacegroup": 216
},
{
"id": "mp-1032964",
"created_at": "2022-09-04T14:39:48.494670Z",
"structure_string": "Ca1 Mg6 Ti1 O8\n1.0\n8.722811 -0.000000 0.000000\n-0.000000 4.370992 0.000000\n0.000000 0.000000 4.370992\nCa Mg Ti O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258235 0.000000 0.500000 Mg\n0.741765 0.000000 0.500000 Mg\n0.258235 0.500000 -0.000000 Mg\n0.741765 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Ti\n0.265150 0.000000 0.000000 O\n0.734850 -0.000000 -0.000000 O\n0.256147 0.500000 0.500000 O\n0.743853 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Ti",
"O"
],
"chemical_system": "Ca-Mg-O-Ti",
"density": 3.604669082763812,
"density_atomic": 0.09600713211702028,
"volume": 166.65428543889917,
"volume_molar": 6.272597282314183,
"formula_full": "Ca1 Mg6 Ti1 O8",
"formula_reduced": "CaMg6TiO8",
"formula_anonymous": "ABC6D8",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.783000Z",
"spacegroup": 123
}
]
}