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{
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{
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{
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"structure_string": "Ba32 Ti8 As32\n1.0\n13.606511 0.000000 0.000000\n0.000000 13.606511 0.000000\n0.000000 0.000000 13.606511\nBa Ti As\n32 8 32\ndirect\n0.148357 0.148357 0.148357 Ba\n0.351643 0.648357 0.351643 Ba\n0.648357 0.351643 0.351643 Ba\n0.351643 0.351643 0.648357 Ba\n0.148357 0.851643 0.851643 Ba\n0.851643 0.851643 0.148357 Ba\n0.851643 0.148357 0.851643 Ba\n0.648357 0.648357 0.648357 Ba\n0.907289 0.863572 0.648235 Ba\n0.907289 0.136428 0.351765 Ba\n0.863572 0.648235 0.907289 Ba\n0.136428 0.648235 0.092711 Ba\n0.648235 0.907289 0.863572 Ba\n0.351765 0.092711 0.863572 Ba\n0.592711 0.851765 0.363572 Ba\n0.592711 0.148235 0.636428 Ba\n0.407289 0.851765 0.636428 Ba\n0.148235 0.636428 0.592711 Ba\n0.636428 0.407289 0.851765 Ba\n0.636428 0.592711 0.148235 Ba\n0.851765 0.363572 0.592711 Ba\n0.363572 0.592711 0.851765 Ba\n0.851765 0.636428 0.407289 Ba\n0.148235 0.363572 0.407289 Ba\n0.363572 0.407289 0.148235 Ba\n0.351765 0.907289 0.136428 Ba\n0.648235 0.092711 0.136428 Ba\n0.863572 0.351765 0.092711 Ba\n0.136428 0.351765 0.907289 Ba\n0.092711 0.136428 0.648235 Ba\n0.092711 0.863572 0.351765 Ba\n0.407289 0.148235 0.363572 Ba\n0.000000 0.000000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.500000 0.750000 0.000000 Ti\n0.500000 0.250000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.604780 0.851356 0.111519 As\n0.648644 0.104780 0.388481 As\n0.895220 0.611519 0.648644 As\n0.104780 0.611519 0.351356 As\n0.611519 0.648644 0.895220 As\n0.388481 0.351356 0.895220 As\n0.851356 0.888481 0.395220 As\n0.851356 0.111519 0.604780 As\n0.148644 0.888481 0.604780 As\n0.394193 0.394193 0.394193 As\n0.604780 0.148644 0.888481 As\n0.648644 0.895220 0.611519 As\n0.888481 0.395220 0.851356 As\n0.395220 0.851356 0.888481 As\n0.888481 0.604780 0.148644 As\n0.111519 0.395220 0.148644 As\n0.395220 0.148644 0.111519 As\n0.388481 0.648644 0.104780 As\n0.611519 0.351356 0.104780 As\n0.895220 0.388481 0.351356 As\n0.104780 0.388481 0.648644 As\n0.351356 0.104780 0.611519 As\n0.351356 0.895220 0.388481 As\n0.148644 0.111519 0.395220 As\n0.105807 0.894193 0.105807 As\n0.105807 0.105807 0.894193 As\n0.894193 0.105807 0.105807 As\n0.605807 0.605807 0.394193 As\n0.394193 0.605807 0.605807 As\n0.605807 0.394193 0.605807 As\n0.894193 0.894193 0.894193 As\n0.111519 0.604780 0.851356 As\n",
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"formula_full": "Ba32 Ti8 As32",
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{
"id": "mp-1238909",
"created_at": "2022-09-04T14:48:19.952792Z",
"structure_string": "Ti13 Pt42\n1.0\n10.868187 0.000000 0.000000\n-0.980796 11.749279 0.000000\n-0.030021 -0.159650 11.984647\nTi Pt\n13 42\ndirect\n0.602917 0.651637 0.333024 Ti\n0.716770 0.428968 0.387559 Ti\n0.466311 0.431375 0.273340 Ti\n0.504324 0.255186 0.456248 Ti\n0.667233 0.375479 0.627953 Ti\n0.397083 0.348363 0.666976 Ti\n0.533689 0.568625 0.726660 Ti\n0.283230 0.571032 0.612441 Ti\n0.332767 0.624521 0.372047 Ti\n0.268704 0.385800 0.444680 Ti\n0.500000 0.500000 0.500000 Ti\n0.731296 0.614200 0.555320 Ti\n0.495676 0.744814 0.543752 Ti\n0.609278 0.866117 0.391788 Pt\n0.519512 0.956055 0.604885 Pt\n0.338605 0.843426 0.427672 Pt\n0.716835 0.827738 0.596496 Pt\n0.685083 0.777844 0.185841 Pt\n0.301574 0.785872 0.648814 Pt\n0.527060 0.787004 0.755580 Pt\n0.438791 0.761705 0.228418 Pt\n0.811631 0.752057 0.396845 Pt\n0.185432 0.724921 0.264326 Pt\n0.931476 0.719400 0.604916 Pt\n0.142713 0.693391 0.485506 Pt\n0.744309 0.675453 0.765084 Pt\n0.101312 0.623365 0.720223 Pt\n0.333604 0.630669 0.817511 Pt\n0.565353 0.640108 0.924728 Pt\n0.571925 0.569481 0.128639 Pt\n0.795257 0.577777 0.235596 Pt\n0.318463 0.551761 0.167096 Pt\n0.919778 0.555961 0.433850 Pt\n0.127115 0.502266 0.313153 Pt\n0.872885 0.497734 0.686847 Pt\n0.080222 0.444039 0.566150 Pt\n0.681537 0.448239 0.832904 Pt\n0.204743 0.422223 0.764404 Pt\n0.428075 0.430519 0.871361 Pt\n0.434647 0.359892 0.075272 Pt\n0.666396 0.369331 0.182489 Pt\n0.898688 0.376635 0.279777 Pt\n0.255691 0.324547 0.234916 Pt\n0.857287 0.306609 0.514494 Pt\n0.068524 0.280600 0.395084 Pt\n0.814568 0.275079 0.735674 Pt\n0.188369 0.247943 0.603155 Pt\n0.314917 0.222156 0.814159 Pt\n0.698426 0.214128 0.351186 Pt\n0.561209 0.238295 0.771582 Pt\n0.472940 0.212996 0.244420 Pt\n0.283165 0.172262 0.403504 Pt\n0.661395 0.156574 0.572328 Pt\n0.480488 0.043945 0.395115 Pt\n0.390722 0.133883 0.608212 Pt\n",
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{
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{
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"structure_string": "Ca6 Mo12 O24\n1.0\n3.287355 -5.693867 0.000000\n3.287355 5.693867 0.000000\n0.000000 0.000000 16.150194\nCa Mo O\n6 12 24\ndirect\n0.333333 0.666667 0.953600 Ca\n0.000000 0.000000 0.621477 Ca\n0.666667 0.333333 0.662486 Ca\n0.666667 0.333333 0.291950 Ca\n0.000000 0.000000 0.998790 Ca\n0.000000 0.000000 0.379780 Ca\n0.834809 0.165191 0.834135 Mo\n0.834809 0.669619 0.834135 Mo\n0.499925 0.500075 0.499288 Mo\n0.330381 0.165191 0.834135 Mo\n0.499925 0.999850 0.499288 Mo\n0.333333 0.666667 0.334137 Mo\n0.333333 0.666667 0.718675 Mo\n0.169666 0.830334 0.168262 Mo\n0.000150 0.500075 0.499288 Mo\n0.169666 0.339333 0.168262 Mo\n0.660667 0.830334 0.168262 Mo\n0.666667 0.333333 0.052191 Mo\n0.152207 0.847793 0.904593 O\n0.000000 0.000000 0.765168 O\n0.152207 0.304414 0.904593 O\n0.695586 0.847793 0.904593 O\n0.820943 0.179057 0.568848 O\n0.987225 0.493612 0.757555 O\n0.666667 0.333333 0.429830 O\n0.506388 0.012775 0.757555 O\n0.666667 0.333333 0.904264 O\n0.820943 0.641885 0.568848 O\n0.358115 0.179057 0.568848 O\n0.506388 0.493612 0.757555 O\n0.481162 0.518838 0.242751 O\n0.623166 0.811583 0.418727 O\n0.188417 0.376834 0.418727 O\n0.333333 0.666667 0.098922 O\n0.333333 0.666667 0.571319 O\n0.481162 0.962324 0.242751 O\n0.037676 0.518838 0.242751 O\n0.188417 0.811583 0.418727 O\n0.324088 0.162044 0.092519 O\n0.837956 0.675912 0.092519 O\n0.000000 0.000000 0.233900 O\n0.837956 0.162044 0.092519 O\n",
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{
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"band_gap": 0.3273000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.979000Z",
"spacegroup": 1
}
]
}