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{
"id": "mp-1147653",
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"structure_string": "Ca2 Cu6 O8\n1.0\n5.598669 0.000000 0.000000\n0.000000 5.598669 0.000000\n0.000000 0.000000 5.598669\nCa Cu O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.750000 Cu\n0.500000 0.000000 0.250000 Cu\n0.750000 0.500000 0.000000 Cu\n0.000000 0.750000 0.500000 Cu\n0.000000 0.250000 0.500000 Cu\n0.250000 0.500000 0.000000 Cu\n0.750000 0.750000 0.750000 O\n0.750000 0.250000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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{
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"formula_full": "Sr2 Ga3 Au3",
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},
{
"id": "mp-1212821",
"created_at": "2022-09-04T14:40:40.691252Z",
"structure_string": "Er4 Ga12 Pt1\n1.0\n-4.306284 4.306284 4.306284\n4.306284 -4.306284 4.306284\n4.306284 4.306284 -4.306284\nEr Ga Pt\n4 12 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.296749 0.296749 Ga\n0.000000 0.703251 0.703251 Ga\n0.296749 0.000000 0.296749 Ga\n0.703251 0.000000 0.703251 Ga\n0.296749 0.296749 0.000000 Ga\n0.703251 0.703251 0.000000 Ga\n0.500000 0.750000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
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"density": 8.84165016475756,
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"volume": 319.4243325272364,
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"formula_full": "Er4 Ga12 Pt1",
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"formula_anonymous": "AB4C12",
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"spacegroup": 229
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{
"id": "mp-1235094",
"created_at": "2022-09-04T14:40:40.663027Z",
"structure_string": "Li1 Ti8 O16\n1.0\n5.205097 -0.061718 -0.141265\n-0.067683 5.582636 0.159633\n-0.248957 0.258841 9.482560\nLi Ti O\n1 8 16\ndirect\n0.290052 0.458154 0.377899 Li\n0.110870 0.433365 0.638793 Ti\n0.633734 0.614304 0.867640 Ti\n0.313821 0.979072 0.358980 Ti\n0.879161 0.086197 0.117609 Ti\n0.805832 0.668630 0.392920 Ti\n0.396146 0.378975 0.112885 Ti\n0.612571 0.130659 0.634189 Ti\n0.139759 0.907625 0.868340 Ti\n0.454759 0.398600 0.728937 O\n0.953790 0.621617 0.766275 O\n0.024164 0.834022 0.254620 O\n0.565947 0.084527 0.221603 O\n0.545374 0.577814 0.264285 O\n0.121274 0.276219 0.240284 O\n0.953033 0.123645 0.725255 O\n0.454023 0.898299 0.761774 O\n0.827159 0.850334 0.978077 O\n0.294196 0.191446 0.505865 O\n0.708027 0.353232 0.007861 O\n0.164211 0.684952 0.491546 O\n0.200019 0.142937 0.996984 O\n0.642137 0.895681 0.483965 O\n0.326940 0.641326 0.981549 O\n0.795500 0.387417 0.514723 O\n",
"nsites": 25,
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"elements": [
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],
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"volume": 275.0996726028503,
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"formula_full": "Li1 Ti8 O16",
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"spacegroup": 1
},
{
"id": "mp-1184465",
"created_at": "2022-09-04T14:40:40.685768Z",
"structure_string": "Co2 Pb6\n1.0\n8.589771 0.059744 -0.001324\n-4.242867 7.265750 0.004511\n0.001858 -0.001037 3.551676\nCo Pb\n2 6\ndirect\n0.334779 0.666748 0.749595 Co\n0.665037 0.333109 0.250409 Co\n0.192266 0.385903 0.249558 Pb\n0.607375 0.803315 0.249586 Pb\n0.193419 0.803921 0.249750 Pb\n0.807047 0.612489 0.750228 Pb\n0.394046 0.197505 0.750366 Pb\n0.806028 0.197005 0.750499 Pb\n",
"nsites": 8,
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"elements": [
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"density": 10.154828458240738,
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"volume": 222.5644600620639,
"volume_molar": 16.753931333339338,
"formula_full": "Co2 Pb6",
"formula_reduced": "CoPb3",
"formula_anonymous": "AB3",
"energy": -33.59405873,
"energy_per_atom": -4.19925734125,
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"updated_at": "2021-11-28T01:35:06.454000Z",
"spacegroup": 63
},
{
"id": "mp-542484",
"created_at": "2022-09-04T14:40:40.705934Z",
"structure_string": "Sr10 Cd6\n1.0\n-4.331728 4.331728 8.432090\n4.331728 -4.331728 8.432090\n4.331728 4.331728 -8.432090\nSr Cd\n10 6\ndirect\n0.978854 0.478854 0.163017 Sr\n0.478854 0.315837 0.500000 Sr\n0.684163 0.184163 0.163017 Sr\n0.000000 0.000000 0.000000 Sr\n0.184163 0.021146 0.500000 Sr\n0.815837 0.978854 0.500000 Sr\n0.315837 0.815837 0.836983 Sr\n0.521146 0.684163 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.021146 0.521146 0.836983 Sr\n0.122473 0.377527 0.500000 Cd\n0.377527 0.877527 0.255054 Cd\n0.622473 0.122473 0.744946 Cd\n0.750000 0.750000 0.000000 Cd\n0.877527 0.622473 0.500000 Cd\n0.250000 0.250000 0.000000 Cd\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.068644836053746,
"density_atomic": 0.025281474580475877,
"volume": 632.8744768849962,
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"formula_full": "Sr10 Cd6",
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"energy": -26.35434544,
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"updated_at": "2021-11-28T01:35:04.363000Z",
"spacegroup": 140
},
{
"id": "mp-1187387",
"created_at": "2022-09-04T14:40:40.705803Z",
"structure_string": "Tb1 Pu1\n1.0\n1.776928 -3.077729 0.000000\n1.776928 3.077729 0.000000\n0.000000 0.000000 5.861421\nTb Pu\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Pu\n",
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"elements": [
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],
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"density": 10.436156187894095,
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"volume": 64.111083865782,
"volume_molar": 19.30429856579521,
"formula_full": "Tb1 Pu1",
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"spacegroup": 187
},
{
"id": "mp-1458",
"created_at": "2022-09-04T14:40:40.711627Z",
"structure_string": "Nb6 Ir2\n1.0\n5.183769 0.000000 0.000000\n0.000000 5.183769 0.000000\n0.000000 0.000000 5.183769\nNb Ir\n6 2\ndirect\n0.500000 0.250000 0.000000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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],
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"volume": 139.29544675164993,
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{
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"created_at": "2022-09-04T14:40:40.715505Z",
"structure_string": "Y1 Co5\n1.0\n2.463778 -4.267388 0.000000\n2.463778 4.267388 0.000000\n0.000000 0.000000 3.960738\nY Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
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{
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"structure_string": "Si4 Bi60 O100\n1.0\n15.372633 -7.245835 0.000000\n15.372633 7.245835 0.000000\n11.957334 0.000000 12.076511\nSi Bi O\n4 60 100\ndirect\n0.799669 0.799669 0.799669 Si\n0.600152 0.600152 0.600152 Si\n0.400011 0.400011 0.400011 Si\n0.200278 0.200278 0.200278 Si\n0.911527 0.719621 0.575024 Bi\n0.970271 0.798954 0.282894 Bi\n0.815533 0.511984 0.677259 Bi\n0.893903 0.560646 0.395477 Bi\n0.921074 0.787056 0.099409 Bi\n0.811557 0.311029 0.616728 Bi\n0.995997 0.496532 0.159500 Bi\n0.712758 0.519267 0.377982 Bi\n0.872668 0.015951 0.712794 Bi\n0.916107 0.213965 0.406838 Bi\n0.757307 0.599265 0.091768 Bi\n0.978492 0.311511 0.116367 Bi\n0.616624 0.314202 0.474428 Bi\n0.816421 0.009539 0.509573 Bi\n0.691344 0.360024 0.200544 Bi\n0.719621 0.575024 0.911527 Bi\n0.905932 0.077741 0.210996 Bi\n0.605336 0.113970 0.417581 Bi\n0.798954 0.282894 0.970271 Bi\n0.509637 0.321707 0.177962 Bi\n0.677259 0.815533 0.511984 Bi\n0.718558 0.024174 0.202468 Bi\n0.560646 0.395477 0.893903 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"elements": [
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"volume": 2690.3462411534233,
"volume_molar": 9.879051071562694,
"formula_full": "Si4 Bi60 O100",
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"spacegroup": 146
},
{
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"structure_string": "Na7 Li4 Yb5 C12 O37\n1.0\n5.094863 8.943054 0.000000\n-5.094863 8.943054 0.000000\n0.000000 5.810796 8.560945\nNa Li Yb C O\n7 4 5 12 37\ndirect\n0.883128 0.363092 0.881259 Na\n0.363092 0.883128 0.881259 Na\n0.365207 0.365207 0.891957 Na\n0.887647 0.887647 0.363213 Na\n0.119083 0.119083 0.626399 Na\n0.124080 0.628866 0.122947 Na\n0.628866 0.124080 0.122947 Na\n0.999395 0.999395 0.998814 Li\n0.003661 0.499627 0.997756 Li\n0.499627 0.003661 0.997756 Li\n0.371143 0.371143 0.356586 Li\n0.637652 0.121776 0.614530 Yb\n0.121776 0.637652 0.614530 Yb\n0.882227 0.366272 0.367938 Yb\n0.366272 0.882227 0.367938 Yb\n0.621554 0.621554 0.127590 Yb\n0.774648 0.774648 0.786252 C\n0.482714 0.482714 0.064635 C\n0.769126 0.172415 0.772932 C\n0.483055 0.059515 0.484004 C\n0.172415 0.769126 0.772932 C\n0.210875 0.210875 0.867386 C\n0.471667 0.471667 0.477882 C\n0.772814 0.772814 0.162547 C\n0.864845 0.215119 0.212866 C\n0.215119 0.864845 0.212866 C\n0.059515 0.483055 0.484004 C\n0.209858 0.209858 0.213156 C\n0.630277 0.850475 0.859561 O\n0.850475 0.630277 0.859561 O\n0.843027 0.843027 0.641339 O\n0.845494 0.161816 0.847129 O\n0.161816 0.845494 0.847129 O\n0.631367 0.154252 0.844252 O\n0.154252 0.631367 0.844252 O\n0.826118 0.200471 0.622402 O\n0.200471 0.826118 0.622402 O\n0.138066 0.356280 0.866703 O\n0.356280 0.138066 0.866703 O\n0.633407 0.633407 0.466875 O\n0.846630 0.846630 0.154009 O\n0.138914 0.138914 0.868266 O\n0.401119 0.401119 0.617503 O\n0.841974 0.623525 0.166118 O\n0.623525 0.841974 0.166118 O\n0.396256 0.615010 0.402982 O\n0.615010 0.396256 0.402982 O\n0.864175 0.145194 0.355740 O\n0.145194 0.864175 0.355740 O\n0.061203 0.416100 0.625493 O\n0.416100 0.061203 0.625493 O\n0.361857 0.860096 0.145656 O\n0.860096 0.361857 0.145656 O\n0.619353 0.077924 0.407119 O\n0.077924 0.619353 0.407119 O\n0.411237 0.053533 0.415111 O\n0.053533 0.411237 0.415111 O\n0.142301 0.871749 0.137708 O\n0.871749 0.142301 0.137708 O\n0.629124 0.413227 0.060915 O\n0.413227 0.629124 0.060915 O\n0.404338 0.404338 0.086463 O\n0.139755 0.139755 0.354892 O\n0.133748 0.354549 0.143497 O\n0.354549 0.133748 0.143497 O\n",
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"formula_full": "Na7 Li4 Yb5 C12 O37",
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"updated_at": "2021-11-28T01:35:04.563000Z",
"spacegroup": 8
},
{
"id": "mp-976115",
"created_at": "2022-09-04T14:40:42.539403Z",
"structure_string": "K6 Rb2\n1.0\n4.799152 -8.312374 0.000000\n4.799152 8.312374 0.000000\n0.000000 0.000000 7.808540\nK Rb\n6 2\ndirect\n0.165220 0.330441 0.250000 K\n0.669559 0.834780 0.250000 K\n0.165220 0.834780 0.250000 K\n0.834780 0.669559 0.750000 K\n0.330441 0.165220 0.750000 K\n0.834780 0.165220 0.750000 K\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n",
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"volume": 623.0019636617499,
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"formula_full": "K6 Rb2",
"formula_reduced": "K3Rb",
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}
]
}