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{
"id": "mp-777476",
"created_at": "2022-09-04T14:42:52.000031Z",
"structure_string": "Cr2 Fe4 P6 O24\n1.0\n7.225212 -4.307152 0.000000\n7.225212 4.307152 0.000000\n4.657597 0.000000 7.004430\nCr Fe P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.146110 0.146110 0.146110 Fe\n0.353890 0.353890 0.353890 Fe\n0.646110 0.646110 0.646110 Fe\n0.853890 0.853890 0.853890 Fe\n0.750000 0.048400 0.451600 P\n0.048400 0.451600 0.750000 P\n0.451600 0.750000 0.048400 P\n0.548400 0.250000 0.951600 P\n0.951600 0.548400 0.250000 P\n0.250000 0.951600 0.548400 P\n0.324675 0.105481 0.504953 O\n0.504953 0.324675 0.105481 O\n0.905172 0.063003 0.248103 O\n0.105481 0.504953 0.324675 O\n0.824675 0.004953 0.605481 O\n0.594828 0.251897 0.436997 O\n0.063003 0.248103 0.905172 O\n0.251897 0.436997 0.594828 O\n0.394519 0.175325 0.995047 O\n0.436997 0.594828 0.251897 O\n0.751897 0.094828 0.936997 O\n0.995047 0.394519 0.175325 O\n0.004953 0.605481 0.824675 O\n0.248103 0.905172 0.063003 O\n0.563003 0.405172 0.748103 O\n0.605481 0.824675 0.004953 O\n0.748103 0.563003 0.405172 O\n0.936997 0.751897 0.094828 O\n0.405172 0.748103 0.563003 O\n0.175325 0.995047 0.394519 O\n0.894519 0.495047 0.675325 O\n0.094828 0.936997 0.751897 O\n0.495047 0.675325 0.894519 O\n0.675325 0.894519 0.495047 O\n",
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{
"id": "mp-1042021",
"created_at": "2022-09-04T14:42:52.109681Z",
"structure_string": "Ca4 Fe4 P8 O28\n1.0\n6.217950 -0.037324 0.190653\n2.372337 6.123040 8.136101\n-2.369988 -6.105250 6.472567\nCa Fe P O\n4 4 8 28\ndirect\n0.303563 0.673893 0.968386 Ca\n0.303560 0.173865 0.468410 Ca\n0.696477 0.326095 0.031639 Ca\n0.696562 0.826126 0.531688 Ca\n0.254868 0.661586 0.531519 Fe\n0.745358 0.338578 0.468533 Fe\n0.254936 0.161632 0.031518 Fe\n0.745171 0.838338 0.968481 Fe\n0.167756 0.389121 0.730020 P\n0.167761 0.889140 0.230084 P\n0.832235 0.610946 0.270011 P\n0.832251 0.110851 0.769920 P\n0.235634 0.417926 0.200255 P\n0.235768 0.917937 0.700290 P\n0.764344 0.582059 0.799749 P\n0.764262 0.082023 0.299711 P\n0.083673 0.823876 0.093448 O\n0.083667 0.323891 0.593402 O\n0.916353 0.176083 0.906563 O\n0.916324 0.676087 0.406671 O\n0.255047 0.508165 0.690221 O\n0.255082 0.008169 0.190500 O\n0.744679 0.491973 0.309656 O\n0.744727 0.991829 0.809430 O\n0.334704 0.284140 0.863768 O\n0.334683 0.784174 0.363858 O\n0.665312 0.715888 0.136219 O\n0.665366 0.215824 0.636142 O\n0.636693 0.540985 0.910693 O\n0.636701 0.040902 0.410641 O\n0.363236 0.459028 0.089321 O\n0.363345 0.959014 0.589313 O\n0.100390 0.318159 0.146747 O\n0.100667 0.818143 0.646773 O\n0.899586 0.681827 0.853212 O\n0.899304 0.181859 0.353209 O\n0.058248 0.556324 0.207957 O\n0.058361 0.056299 0.707925 O\n0.941666 0.443656 0.792051 O\n0.941637 0.943650 0.292101 O\n0.608331 0.137876 0.138328 O\n0.608450 0.637884 0.638386 O\n0.391579 0.362091 0.361606 O\n0.391689 0.862092 0.861648 O\n",
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"volume": 556.59038363695,
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"formula_full": "Ca4 Fe4 P8 O28",
"formula_reduced": "CaFeP2O7",
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"updated_at": "2021-11-28T01:35:54.222000Z",
"spacegroup": 2
},
{
"id": "mp-1213994",
"created_at": "2022-09-04T14:42:52.716026Z",
"structure_string": "Ca2 H12 Pt2 O12\n1.0\n2.992252 -5.182733 0.000000\n2.992252 5.182733 0.000000\n0.000000 0.000000 10.410897\nCa H Pt O\n2 12 2 12\ndirect\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.250000 Ca\n0.239826 0.335946 0.652492 H\n0.760174 0.664054 0.347508 H\n0.664054 0.903880 0.652492 H\n0.239826 0.903880 0.847508 H\n0.335946 0.096120 0.347508 H\n0.760174 0.096120 0.152492 H\n0.096120 0.760174 0.652492 H\n0.664054 0.760174 0.847508 H\n0.903880 0.239826 0.347508 H\n0.335946 0.239826 0.152492 H\n0.096120 0.335946 0.847508 H\n0.903880 0.664054 0.152492 H\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.767135 0.074276 0.613284 O\n0.232865 0.925724 0.386716 O\n0.925724 0.692860 0.613284 O\n0.767135 0.692860 0.886716 O\n0.074276 0.307140 0.386716 O\n0.232865 0.307140 0.113284 O\n0.307140 0.232865 0.613284 O\n0.925724 0.232865 0.886716 O\n0.692860 0.767135 0.386716 O\n0.074276 0.767135 0.113284 O\n0.307140 0.074276 0.886716 O\n0.692860 0.925724 0.113284 O\n",
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"elements": [
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"H",
"Pt",
"O"
],
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"density_atomic": 0.08671273493448636,
"volume": 322.9052805352605,
"volume_molar": 6.944932326895096,
"formula_full": "Ca2 H12 Pt2 O12",
"formula_reduced": "CaH6PtO6",
"formula_anonymous": "ABC6D6",
"energy": -155.38341507,
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"spacegroup": 163
},
{
"id": "mp-1039782",
"created_at": "2022-09-04T14:42:52.753989Z",
"structure_string": "Na1 Mg30 W1 O32\n1.0\n8.554952 0.000000 0.000000\n0.000000 8.554952 0.000000\n0.000000 0.000000 8.587196\nNa Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.252592 0.243051 Mg\n0.000000 0.252592 0.756949 Mg\n0.000000 0.747408 0.243051 Mg\n0.000000 0.747408 0.756949 Mg\n0.500000 0.249984 0.248686 Mg\n0.500000 0.249984 0.751314 Mg\n0.500000 0.750016 0.248686 Mg\n0.500000 0.750016 0.751314 Mg\n0.252592 0.000000 0.243051 Mg\n0.252592 0.000000 0.756949 Mg\n0.249984 0.500000 0.248686 Mg\n0.249984 0.500000 0.751314 Mg\n0.747408 0.000000 0.243051 Mg\n0.747408 0.000000 0.756949 Mg\n0.750016 0.500000 0.248686 Mg\n0.750016 0.500000 0.751314 Mg\n0.249127 0.249127 0.000000 Mg\n0.253696 0.253696 0.500000 Mg\n0.249127 0.750873 0.000000 Mg\n0.253696 0.746304 0.500000 Mg\n0.750873 0.249127 0.000000 Mg\n0.746304 0.253696 0.500000 Mg\n0.750873 0.750873 0.000000 Mg\n0.746304 0.746304 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.263837 0.000000 0.000000 O\n0.254746 0.000000 0.500000 O\n0.252285 0.500000 0.000000 O\n0.250437 0.500000 0.500000 O\n0.736163 0.000000 0.000000 O\n0.745254 0.000000 0.500000 O\n0.747715 0.500000 0.000000 O\n0.749563 0.500000 0.500000 O\n0.249360 0.249360 0.251137 O\n0.249360 0.249360 0.748863 O\n0.249360 0.750640 0.251137 O\n0.249360 0.750640 0.748863 O\n0.750640 0.249360 0.251137 O\n0.750640 0.249360 0.748863 O\n0.750640 0.750640 0.251137 O\n0.750640 0.750640 0.748863 O\n0.000000 0.000000 0.253141 O\n0.000000 0.000000 0.746859 O\n0.000000 0.500000 0.253182 O\n0.000000 0.500000 0.746818 O\n0.500000 0.000000 0.253182 O\n0.500000 0.000000 0.746818 O\n0.500000 0.500000 0.251319 O\n0.500000 0.500000 0.748681 O\n0.000000 0.263837 0.000000 O\n0.000000 0.254746 0.500000 O\n0.000000 0.736163 0.000000 O\n0.000000 0.745254 0.500000 O\n0.500000 0.252285 0.000000 O\n0.500000 0.250437 0.500000 O\n0.500000 0.747715 0.000000 O\n0.500000 0.749563 0.500000 O\n",
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],
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"formula_full": "Na1 Mg30 W1 O32",
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"spacegroup": 123
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{
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"structure_string": "Ta2 Nb1 Ru1\n1.0\n0.000000 3.234890 3.234890\n3.234890 0.000000 3.234890\n3.234890 3.234890 0.000000\nTa Nb Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Zr5 N5 O2\n1.0\n1.559531 5.298741 0.000000\n-1.559531 5.298741 0.000000\n0.000000 2.507187 8.913689\nZr N O\n5 5 2\ndirect\n0.885969 0.885969 0.423006 Zr\n0.298927 0.298927 0.806049 Zr\n0.701073 0.701073 0.193951 Zr\n0.114031 0.114031 0.576994 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 N\n0.343935 0.343935 0.052519 N\n0.262242 0.262242 0.351708 N\n0.737758 0.737758 0.648292 N\n0.656065 0.656065 0.947481 N\n0.955281 0.955281 0.786970 O\n0.044719 0.044719 0.213030 O\n",
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{
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"structure_string": "Li9 Co3 Ni9 O24\n1.0\n-1.613829 2.452156 4.972803\n-0.010592 2.953474 -4.982988\n-13.479295 -4.072287 -2.636956\nLi Co Ni O\n9 3 9 24\ndirect\n0.833224 0.666565 0.833321 Li\n0.333350 0.166805 0.833305 Li\n0.333298 0.666566 0.833298 Li\n0.500179 0.000625 0.500301 Li\n0.501009 0.497460 0.499349 Li\n0.000140 0.500341 0.501522 Li\n0.666428 0.832830 0.165182 Li\n0.166543 0.332776 0.166376 Li\n0.165607 0.835725 0.167370 Li\n0.668476 0.333630 0.670075 Co\n0.333363 0.666640 0.333357 Co\n0.998245 0.999701 0.996638 Co\n0.669088 0.835326 0.666835 Ni\n0.165844 0.331678 0.666734 Ni\n0.167692 0.834946 0.663989 Ni\n0.833352 0.166649 0.333326 Ni\n0.833345 0.666608 0.333343 Ni\n0.333327 0.166610 0.333324 Ni\n0.500905 0.001830 0.999920 Ni\n0.499049 0.498496 0.002694 Ni\n0.997441 0.497996 0.999799 Ni\n0.642060 0.333704 0.932217 O\n0.664987 0.806456 0.925081 O\n0.169295 0.856607 0.927310 O\n0.184632 0.330070 0.928289 O\n0.001784 0.527430 0.741799 O\n0.482721 0.003883 0.738116 O\n0.495362 0.475986 0.739238 O\n0.025269 0.000472 0.734333 O\n0.833391 0.194979 0.599064 O\n0.835274 0.646809 0.595996 O\n0.313966 0.660968 0.594653 O\n0.352753 0.159247 0.592400 O\n0.651167 0.844120 0.406870 O\n0.653614 0.338484 0.405440 O\n0.174004 0.349694 0.405215 O\n0.164000 0.809935 0.403693 O\n0.013099 0.994721 0.261253 O\n0.502815 0.523321 0.263019 O\n0.492693 0.983532 0.261428 O\n0.015498 0.489126 0.259826 O\n0.830784 0.686158 0.070979 O\n0.834954 0.139122 0.067609 O\n0.314141 0.173851 0.074017 O\n0.351840 0.671516 0.072101 O\n",
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{
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{
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{
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{
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}