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{
"id": "mp-1284576",
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"structure_string": "Li2 Cr4 O8\n1.0\n0.001109 -1.543296 2.520942\n-1.689664 4.083172 2.499465\n-8.775304 -4.181367 -2.552419\nLi Cr O\n2 4 8\ndirect\n0.502682 0.500085 0.999966 Li\n0.497488 0.999638 0.499973 Li\n0.000476 0.250169 0.750155 Cr\n0.499468 0.249616 0.249849 Cr\n0.999387 0.749776 0.249872 Cr\n0.500690 0.750515 0.750223 Cr\n0.999887 0.104149 0.355641 O\n0.000163 0.604906 0.855994 O\n0.999043 0.395083 0.144068 O\n0.000984 0.895824 0.644404 O\n0.484820 0.631350 0.352018 O\n0.515006 0.132040 0.852393 O\n0.513841 0.868075 0.147518 O\n0.486066 0.368775 0.647926 O\n",
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{
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"structure_string": "Tl2 Co1 F4\n1.0\n-2.093936 2.093936 7.024824\n2.093936 -2.093936 7.024824\n2.093936 2.093936 -7.024824\nTl Co F\n2 1 4\ndirect\n0.352656 0.352656 0.000000 Tl\n0.647344 0.647344 0.000000 Tl\n0.000000 0.000000 0.000000 Co\n0.143150 0.143150 0.000000 F\n0.856850 0.856850 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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{
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"structure_string": "Mg2 Cr6 P8 O28\n1.0\n7.922504 0.000000 0.000000\n0.000000 7.327339 0.000000\n0.000000 3.019988 9.094150\nMg Cr P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.137234 0.822020 0.504085 Cr\n0.637234 0.177980 0.995915 Cr\n0.862766 0.177980 0.495915 Cr\n0.362766 0.822020 0.004085 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.946876 0.427422 0.701331 P\n0.446876 0.572578 0.798669 P\n0.053124 0.572578 0.298669 P\n0.553124 0.427422 0.201331 P\n0.210307 0.128098 0.691537 P\n0.710307 0.871902 0.808463 P\n0.789693 0.871902 0.308463 P\n0.289693 0.128098 0.191537 P\n0.383235 0.179127 0.615681 O\n0.883235 0.820873 0.884319 O\n0.616765 0.820873 0.384319 O\n0.116765 0.179127 0.115681 O\n0.418259 0.648469 0.629746 O\n0.918259 0.351531 0.870254 O\n0.581741 0.351531 0.370254 O\n0.081741 0.648469 0.129746 O\n0.806888 0.363496 0.616812 O\n0.306888 0.636504 0.883188 O\n0.193112 0.636504 0.383188 O\n0.693112 0.363496 0.116812 O\n0.122852 0.331477 0.670740 O\n0.622852 0.668523 0.829260 O\n0.877148 0.668523 0.329260 O\n0.377148 0.331477 0.170740 O\n0.515406 0.639488 0.153156 O\n0.015406 0.360512 0.346844 O\n0.484594 0.360512 0.846844 O\n0.984594 0.639488 0.653156 O\n0.789115 0.969940 0.138991 O\n0.289115 0.030060 0.361009 O\n0.210885 0.030060 0.861009 O\n0.710885 0.969940 0.638991 O\n0.399298 0.015594 0.117878 O\n0.899298 0.984406 0.382122 O\n0.600702 0.984406 0.882122 O\n0.100702 0.015594 0.617878 O\n",
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"formula_full": "Mg2 Cr6 P8 O28",
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{
"id": "mp-28453",
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"structure_string": "Cs2 Au2 I6\n1.0\n-4.227332 4.227332 6.261258\n4.227332 -4.227332 6.261258\n4.227332 4.227332 -6.261258\nCs Au I\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.773404 0.773404 0.546808 I\n0.709983 0.709983 0.000000 I\n0.226596 0.226596 0.453192 I\n0.290017 0.290017 0.000000 I\n0.773404 0.226596 0.000000 I\n0.226596 0.773404 0.000000 I\n",
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"spacegroup": 139
},
{
"id": "mp-1197663",
"created_at": "2022-09-04T14:47:57.405340Z",
"structure_string": "Sc12 Cr12 Ge24\n1.0\n0.000000 0.000000 -8.173324\n0.000000 -9.421695 0.000000\n-10.126885 0.000000 0.000000\nSc Cr Ge\n12 12 24\ndirect\n0.744299 0.830060 0.046129 Sc\n0.744299 0.169940 0.953871 Sc\n0.255701 0.669940 0.546129 Sc\n0.255701 0.330060 0.453871 Sc\n0.255701 0.169940 0.953871 Sc\n0.255701 0.830060 0.046129 Sc\n0.744299 0.330060 0.453871 Sc\n0.744299 0.669940 0.546129 Sc\n0.500000 0.834674 0.320119 Sc\n0.500000 0.165326 0.679881 Sc\n0.500000 0.665326 0.820119 Sc\n0.500000 0.334674 0.179881 Sc\n0.749443 0.581343 0.245119 Cr\n0.749443 0.418657 0.754881 Cr\n0.250557 0.918657 0.745119 Cr\n0.250557 0.081343 0.254881 Cr\n0.250557 0.418657 0.754881 Cr\n0.250557 0.581343 0.245119 Cr\n0.749443 0.081343 0.254881 Cr\n0.749443 0.918657 0.745119 Cr\n0.744936 0.000000 0.500000 Cr\n0.255064 0.500000 0.000000 Cr\n0.255064 0.000000 0.500000 Cr\n0.744936 0.500000 0.000000 Cr\n0.840259 0.830992 0.317652 Ge\n0.840259 0.169008 0.682348 Ge\n0.159741 0.669008 0.817652 Ge\n0.159741 0.330992 0.182348 Ge\n0.159741 0.169008 0.682348 Ge\n0.159741 0.830992 0.317652 Ge\n0.840259 0.330992 0.182348 Ge\n0.840259 0.669008 0.817652 Ge\n0.500000 0.540615 0.379588 Ge\n0.500000 0.459385 0.620412 Ge\n0.500000 0.959385 0.879588 Ge\n0.500000 0.040615 0.120412 Ge\n0.000000 0.541991 0.377452 Ge\n0.000000 0.458009 0.622548 Ge\n0.000000 0.958009 0.877452 Ge\n0.000000 0.041991 0.122548 Ge\n0.500000 0.632943 0.099717 Ge\n0.500000 0.367057 0.900283 Ge\n0.500000 0.867057 0.599717 Ge\n0.500000 0.132943 0.400283 Ge\n0.000000 0.626220 0.092874 Ge\n0.000000 0.373780 0.907126 Ge\n0.000000 0.873780 0.592874 Ge\n0.000000 0.126220 0.407126 Ge\n",
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{
"id": "mp-1204413",
"created_at": "2022-09-04T14:47:57.419355Z",
"structure_string": "Mn6 P8 H24 N4 O32\n1.0\n8.509377 0.000000 0.000000\n0.000000 9.531313 0.000000\n0.000000 1.620624 9.447054\nMn P H N O\n6 8 24 4 32\ndirect\n0.138281 0.862593 0.003026 Mn\n0.638281 0.137407 0.496974 Mn\n0.861719 0.137407 0.996974 Mn\n0.361719 0.862593 0.503026 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.054622 0.701104 0.736006 P\n0.554622 0.298896 0.763994 P\n0.945378 0.298896 0.263994 P\n0.445378 0.701104 0.236006 P\n0.802793 0.902729 0.788857 P\n0.302793 0.097271 0.711143 P\n0.197207 0.097271 0.211143 P\n0.697207 0.902729 0.288857 P\n0.331399 0.467748 0.079051 H\n0.831399 0.532252 0.420949 H\n0.668601 0.532252 0.920949 H\n0.168601 0.467748 0.579051 H\n0.209036 0.532967 0.945307 H\n0.709036 0.467033 0.554693 H\n0.790964 0.467033 0.054693 H\n0.290964 0.532967 0.445307 H\n0.372248 0.440292 0.913702 H\n0.872248 0.559708 0.586298 H\n0.627752 0.559708 0.086298 H\n0.127752 0.440292 0.413702 H\n0.220972 0.351776 0.004019 H\n0.720972 0.648224 0.495981 H\n0.779028 0.648224 0.995981 H\n0.279028 0.351776 0.504019 H\n0.002588 0.623043 0.208584 H\n0.502588 0.376957 0.291416 H\n0.997412 0.376957 0.791416 H\n0.497412 0.623043 0.708584 H\n0.963414 0.777936 0.243891 H\n0.463414 0.222064 0.256109 H\n0.036586 0.222064 0.756109 H\n0.536586 0.777936 0.743891 H\n0.281171 0.446051 0.986242 N\n0.781171 0.553949 0.513758 N\n0.718829 0.553949 0.013758 N\n0.218829 0.446051 0.486242 N\n0.358096 0.131693 0.144277 O\n0.858096 0.868307 0.355723 O\n0.641904 0.868307 0.855723 O\n0.141904 0.131693 0.644277 O\n0.378395 0.812809 0.115671 O\n0.878395 0.187191 0.384329 O\n0.621605 0.187191 0.884329 O\n0.121605 0.812809 0.615671 O\n0.299510 0.004162 0.858793 O\n0.799510 0.995838 0.641207 O\n0.700490 0.995838 0.141207 O\n0.200490 0.004162 0.358793 O\n0.919692 0.958196 0.888944 O\n0.419692 0.041804 0.611056 O\n0.080308 0.041804 0.111056 O\n0.580308 0.958196 0.388944 O\n0.008070 0.726119 0.170683 O\n0.508070 0.273881 0.329317 O\n0.991930 0.273881 0.829317 O\n0.491930 0.726119 0.670683 O\n0.139257 0.697159 0.877419 O\n0.639257 0.302841 0.622581 O\n0.860743 0.302841 0.122581 O\n0.360743 0.697159 0.377419 O\n0.872298 0.748255 0.761771 O\n0.372298 0.251745 0.738229 O\n0.127702 0.251745 0.238229 O\n0.627702 0.748255 0.261771 O\n0.037212 0.552862 0.696858 O\n0.537212 0.447138 0.803142 O\n0.962788 0.447138 0.303142 O\n0.462788 0.552862 0.196858 O\n",
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{
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{
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{
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"structure_string": "K4 Tb4 H4 S8 O32\n1.0\n8.823768 0.000000 0.000000\n0.000000 10.128003 0.000000\n0.000000 5.050409 8.885321\nK Tb H S O\n4 4 4 8 32\ndirect\n0.316528 0.285730 0.690691 K\n0.683472 0.714270 0.309309 K\n0.816528 0.714270 0.809309 K\n0.183472 0.285730 0.190691 K\n0.375376 0.753955 0.963341 Tb\n0.624624 0.246045 0.036659 Tb\n0.875376 0.246045 0.536659 Tb\n0.124624 0.753955 0.463341 Tb\n0.074263 0.833975 0.948018 H\n0.925737 0.166025 0.051982 H\n0.574263 0.166025 0.551982 H\n0.425737 0.833975 0.448018 H\n0.132971 0.558690 0.314060 S\n0.867029 0.441310 0.685940 S\n0.632971 0.441310 0.185940 S\n0.367029 0.558690 0.814060 S\n0.199495 0.997796 0.604186 S\n0.800505 0.002204 0.395814 S\n0.699495 0.002204 0.895814 S\n0.300505 0.997796 0.104186 S\n0.781334 0.921828 0.038336 O\n0.218666 0.078172 0.961664 O\n0.281334 0.078172 0.461664 O\n0.718666 0.921828 0.538336 O\n0.205299 0.592600 0.169988 O\n0.794701 0.407400 0.830012 O\n0.705299 0.407400 0.330012 O\n0.294701 0.592600 0.669988 O\n0.305143 0.945944 0.735251 O\n0.694857 0.054056 0.264749 O\n0.805143 0.054056 0.764749 O\n0.194857 0.945944 0.235251 O\n0.379607 0.860292 0.116996 O\n0.620393 0.139708 0.883004 O\n0.879607 0.139708 0.383004 O\n0.120393 0.860292 0.616996 O\n0.246404 0.562100 0.422291 O\n0.753596 0.437900 0.577709 O\n0.746404 0.437900 0.077709 O\n0.253596 0.562100 0.922291 O\n0.014804 0.671710 0.295599 O\n0.985196 0.328290 0.704401 O\n0.514804 0.328290 0.204401 O\n0.485196 0.671710 0.795599 O\n0.065440 0.403489 0.379408 O\n0.934560 0.596511 0.620592 O\n0.565440 0.596511 0.120592 O\n0.434560 0.403489 0.879408 O\n0.586366 0.902877 0.878078 O\n0.413634 0.097123 0.121922 O\n0.086366 0.097123 0.621922 O\n0.913634 0.902877 0.378078 O\n",
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},
{
"id": "mp-1233325",
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"structure_string": "Ca1 Er4 Zr4 O14\n1.0\n2.911646 0.000000 2.066121\n-0.473522 7.795728 13.068017\n-0.473522 0.000000 13.068017\nCa Er Zr O\n1 4 4 14\ndirect\n0.197791 0.500000 0.648156 Ca\n0.949644 0.208051 0.069366 Er\n0.976237 0.000000 0.512329 Er\n0.949644 0.791949 0.485467 Er\n0.113057 0.500000 0.442379 Er\n0.019723 0.000000 0.989419 Zr\n0.030973 0.500000 0.985762 Zr\n0.009657 0.227498 0.517369 Zr\n0.009657 0.772502 0.972365 Zr\n0.268231 0.000000 0.115228 O\n0.203643 0.242098 0.157273 O\n0.236855 0.000000 0.631632 O\n0.336532 0.500000 0.082159 O\n0.229609 0.229293 0.655478 O\n0.229609 0.770707 0.114065 O\n0.703871 0.258476 0.389770 O\n0.770603 0.000000 0.864489 O\n0.824465 0.500000 0.337274 O\n0.740986 0.311779 0.815815 O\n0.740986 0.688221 0.439373 O\n0.203643 0.757902 0.641468 O\n0.818571 0.500000 0.841225 O\n0.703871 0.741524 0.906722 O\n",
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"elements": [
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"chemical_system": "Ca-Er-O-Zr",
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"volume": 304.25006002588333,
"volume_molar": 7.966246468323125,
"formula_full": "Ca1 Er4 Zr4 O14",
"formula_reduced": "CaEr4Zr4O14",
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},
{
"id": "mp-2249",
"created_at": "2022-09-04T14:47:57.382749Z",
"structure_string": "Ho1 Zn1\n1.0\n3.556776 0.000000 0.000000\n0.000000 3.556776 0.000000\n0.000000 0.000000 3.556776\nHo Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Zn\n",
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"elements": [
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"density": 8.50056188089697,
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"formula_full": "Ho1 Zn1",
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"updated_at": "2021-11-28T01:38:20.367000Z",
"spacegroup": 221
},
{
"id": "mp-1229072",
"created_at": "2022-09-04T14:47:57.385541Z",
"structure_string": "Al2 Ga2 Cu4 As4 O20\n1.0\n10.395411 0.000000 0.000000\n0.000000 5.761103 0.000000\n0.000000 1.366921 7.345430\nAl Ga Cu As O\n2 2 4 4 20\ndirect\n0.324020 0.812516 0.143572 Al\n0.824020 0.187484 0.856428 Al\n0.677185 0.688330 0.855030 Ga\n0.177185 0.311670 0.144970 Ga\n0.358921 0.339769 0.461245 Cu\n0.858921 0.660231 0.538755 Cu\n0.641417 0.162074 0.539050 Cu\n0.141417 0.837926 0.460950 Cu\n0.608813 0.675574 0.277192 As\n0.108813 0.324426 0.722808 As\n0.388971 0.826076 0.724474 As\n0.888971 0.173924 0.275526 As\n0.704615 0.618675 0.104622 O\n0.204615 0.381325 0.895378 O\n0.298463 0.877794 0.904303 O\n0.798463 0.122206 0.095697 O\n0.538892 0.407573 0.382057 O\n0.038892 0.592427 0.617943 O\n0.460403 0.092255 0.618805 O\n0.960403 0.907745 0.381195 O\n0.281881 0.518627 0.237355 O\n0.781881 0.481373 0.762645 O\n0.722724 0.994851 0.762902 O\n0.222724 0.005149 0.237098 O\n0.695307 0.797246 0.433837 O\n0.195307 0.202754 0.566163 O\n0.303709 0.704379 0.567006 O\n0.803709 0.295621 0.432994 O\n0.487511 0.867041 0.194311 O\n0.987511 0.132959 0.805689 O\n0.507168 0.625843 0.804369 O\n0.007168 0.374157 0.195631 O\n",
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}
]
}