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{
"id": "mp-644442",
"created_at": "2022-09-04T14:46:58.371611Z",
"structure_string": "Sn2 H4 N4 O6 F4\n1.0\n2.611881 7.698473 0.000000\n-2.611881 7.698473 0.000000\n0.000000 2.248503 6.395068\nSn H N O F\n2 4 4 6 4\ndirect\n0.993107 0.093063 0.224483 Sn\n0.906937 0.006893 0.775517 Sn\n0.329335 0.432383 0.113283 H\n0.567617 0.670665 0.886717 H\n0.188273 0.334039 0.167408 H\n0.665961 0.811727 0.832592 H\n0.256280 0.375480 0.224598 N\n0.624520 0.743720 0.775402 N\n0.548208 0.699333 0.387442 N\n0.300667 0.451792 0.612558 N\n0.478507 0.665877 0.265311 O\n0.334123 0.521493 0.734689 O\n0.366597 0.923836 0.456832 O\n0.076164 0.633403 0.543168 O\n0.789578 0.501647 0.426035 O\n0.498353 0.210422 0.573965 O\n0.175998 0.824002 0.000000 F\n0.711731 0.288269 0.000000 F\n0.107877 0.236832 0.028230 F\n0.763168 0.892123 0.971770 F\n",
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{
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"structure_string": "Pu1 Mg16 Al12\n1.0\n5.309657 -7.636166 0.000000\n5.309657 7.636166 0.000000\n-5.672414 0.000000 7.370700\nPu Mg Al\n1 16 12\ndirect\n0.626363 0.626363 0.626363 Pu\n0.343162 0.002935 0.002935 Mg\n0.279734 0.682969 0.682969 Mg\n0.998405 0.998405 0.998405 Mg\n0.724438 0.393884 0.393884 Mg\n0.998416 0.609128 0.309309 Mg\n0.609128 0.309309 0.998416 Mg\n0.393884 0.724438 0.393884 Mg\n0.002936 0.343162 0.002935 Mg\n0.309309 0.998416 0.609128 Mg\n0.682969 0.682969 0.279734 Mg\n0.682969 0.279734 0.682969 Mg\n0.309309 0.609128 0.998416 Mg\n0.002935 0.002935 0.343162 Mg\n0.393884 0.393884 0.724438 Mg\n0.609128 0.998416 0.309309 Mg\n0.998416 0.309309 0.609128 Mg\n0.830130 0.191108 0.191108 Al\n0.195264 0.376396 0.376396 Al\n0.992294 0.810960 0.633852 Al\n0.376396 0.376396 0.195264 Al\n0.633852 0.992294 0.810960 Al\n0.810960 0.992294 0.633852 Al\n0.191108 0.191108 0.830130 Al\n0.191108 0.830130 0.191108 Al\n0.810960 0.633852 0.992294 Al\n0.633852 0.810960 0.992294 Al\n0.376396 0.195264 0.376396 Al\n0.992294 0.633852 0.810960 Al\n",
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"formula_full": "Pu1 Mg16 Al12",
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{
"id": "mp-541790",
"created_at": "2022-09-04T14:46:58.373809Z",
"structure_string": "Co4 P8 O24\n1.0\n4.187243 5.965479 0.000000\n-4.187243 5.965479 0.000000\n0.000000 4.825400 8.870080\nCo P O\n4 8 24\ndirect\n0.450536 0.549464 0.250000 Co\n0.549464 0.450536 0.750000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.752197 0.229055 0.477215 P\n0.770945 0.247803 0.022785 P\n0.247803 0.770945 0.522785 P\n0.229055 0.752197 0.977215 P\n0.202527 0.186385 0.304277 P\n0.813615 0.797473 0.195723 P\n0.797473 0.813615 0.695723 P\n0.186385 0.202527 0.804277 P\n0.585683 0.342525 0.407541 O\n0.657475 0.414317 0.092459 O\n0.414317 0.657475 0.592459 O\n0.342525 0.585683 0.907541 O\n0.786840 0.310776 0.581407 O\n0.689224 0.213160 0.918593 O\n0.213160 0.689224 0.418593 O\n0.310776 0.786840 0.081407 O\n0.964618 0.190434 0.346587 O\n0.809566 0.035382 0.153413 O\n0.035382 0.809566 0.653413 O\n0.190434 0.964618 0.846587 O\n0.306304 0.151293 0.154715 O\n0.848707 0.693696 0.345285 O\n0.693696 0.848707 0.845285 O\n0.151293 0.306304 0.654715 O\n0.218531 0.376186 0.324235 O\n0.623814 0.781469 0.175765 O\n0.781469 0.623814 0.675765 O\n0.376186 0.218531 0.824235 O\n0.281145 0.998476 0.435530 O\n0.001524 0.718855 0.064470 O\n0.718855 0.001524 0.564470 O\n0.998476 0.281145 0.935530 O\n",
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"formula_full": "Co4 P8 O24",
"formula_reduced": "Co(PO3)2",
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{
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"created_at": "2022-09-04T14:46:58.375998Z",
"structure_string": "Zn1 In2 Se4\n1.0\n-2.940434 2.940434 5.758096\n2.940434 -2.940434 5.758096\n2.940434 2.940434 -5.758096\nZn In Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.649826 0.130718 0.000000 Se\n0.869282 0.869282 0.519108 Se\n0.130718 0.649826 0.000000 Se\n0.350174 0.350174 0.480892 Se\n",
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"volume": 199.14149548206504,
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"formula_full": "Zn1 In2 Se4",
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"energy": -26.78328451,
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},
{
"id": "mp-20286",
"created_at": "2022-09-04T14:46:58.381875Z",
"structure_string": "Ba2 Re1 Ni1 O6\n1.0\n4.994401 -0.000031 2.883546\n1.664752 4.708798 2.883581\n-0.000020 0.000029 5.767126\nBa Re Ni O\n2 1 1 6\ndirect\n0.249999 0.250001 0.250000 Ba\n0.750000 0.750001 0.749999 Ba\n0.500001 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Ni\n0.260764 0.739235 0.739236 O\n0.260764 0.739236 0.260763 O\n0.739238 0.260763 0.739236 O\n0.260763 0.260762 0.739237 O\n0.739238 0.260763 0.260763 O\n0.739239 0.739237 0.260762 O\n",
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"formula_full": "Ba2 Re1 Ni1 O6",
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{
"id": "mp-1147619",
"created_at": "2022-09-04T14:46:58.408552Z",
"structure_string": "Li6 Y2 Br12\n1.0\n5.992969 3.494484 0.000000\n-5.992969 3.494484 0.000000\n0.000000 2.250781 13.210882\nLi Y Br\n6 2 12\ndirect\n0.679407 0.839768 0.999457 Li\n0.092420 0.907580 0.750000 Li\n0.160232 0.320593 0.500543 Li\n0.839768 0.679407 0.499457 Li\n0.907580 0.092420 0.250000 Li\n0.320593 0.160232 0.000543 Li\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.365840 0.877924 0.880868 Br\n0.715232 0.555516 0.879005 Br\n0.040104 0.200573 0.881231 Br\n0.799427 0.959896 0.618769 Br\n0.444484 0.284768 0.620995 Br\n0.122076 0.634160 0.619132 Br\n0.877924 0.365840 0.380868 Br\n0.200573 0.040104 0.381231 Br\n0.555516 0.715232 0.379005 Br\n0.959896 0.799427 0.118769 Br\n0.284768 0.444484 0.120995 Br\n0.634160 0.122076 0.119132 Br\n",
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{
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"structure_string": "Er24 Al12 Si4\n1.0\n-5.727331 5.727331 7.584625\n5.727331 -5.727331 7.584625\n5.727331 5.727331 -7.584625\nEr Al Si\n24 12 4\ndirect\n0.168569 0.668569 0.837138 Er\n0.831431 0.331431 0.162862 Er\n0.668569 0.831431 0.500000 Er\n0.331431 0.168569 0.500000 Er\n0.831126 0.698969 0.261257 Er\n0.168874 0.301031 0.738743 Er\n0.437712 0.569869 0.738743 Er\n0.698969 0.437712 0.867843 Er\n0.062288 0.801031 0.132157 Er\n0.562288 0.430131 0.261257 Er\n0.301031 0.562288 0.132157 Er\n0.937712 0.198969 0.867843 Er\n0.569869 0.831126 0.132157 Er\n0.668874 0.930131 0.867843 Er\n0.430131 0.168874 0.867843 Er\n0.331126 0.069869 0.132157 Er\n0.930131 0.062288 0.261257 Er\n0.069869 0.937712 0.738743 Er\n0.801031 0.668874 0.738743 Er\n0.198969 0.331126 0.261257 Er\n0.146590 0.646590 0.500000 Er\n0.853410 0.353410 0.500000 Er\n0.646590 0.146590 0.500000 Er\n0.353410 0.853410 0.500000 Er\n0.622249 0.122249 0.744499 Al\n0.377751 0.877751 0.255501 Al\n0.122249 0.377751 0.500000 Al\n0.877751 0.622249 0.500000 Al\n0.381727 0.881727 0.853828 Al\n0.618273 0.118273 0.146172 Al\n0.027898 0.527898 0.146172 Al\n0.881727 0.027898 0.500000 Al\n0.472102 0.618273 0.500000 Al\n0.972102 0.472102 0.853828 Al\n0.118273 0.972102 0.500000 Al\n0.527898 0.381727 0.500000 Al\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
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"formula_full": "Er24 Al12 Si4",
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{
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"created_at": "2022-09-04T14:46:58.392833Z",
"structure_string": "Ti4 Fe1 Bi6 O18\n1.0\n0.000000 2.913852 24.299463\n2.805286 0.000000 24.299463\n2.805286 2.913852 0.000000\nTi Fe Bi O\n4 1 6 18\ndirect\n0.182382 0.149786 0.850214 Ti\n0.850214 0.817618 0.182382 Ti\n0.109140 0.055957 0.944043 Ti\n0.944043 0.890860 0.109140 Ti\n0.013372 0.986628 0.013372 Fe\n0.389730 0.161661 0.838339 Bi\n0.838339 0.610270 0.389730 Bi\n0.455026 0.292852 0.707148 Bi\n0.707148 0.544974 0.455026 Bi\n0.558311 0.366479 0.633521 Bi\n0.633521 0.441689 0.558311 Bi\n0.175885 0.229126 0.770874 O\n0.770874 0.824115 0.175885 O\n0.005044 0.081693 0.918307 O\n0.918307 0.994956 0.005044 O\n0.942876 0.057124 0.500325 O\n0.500325 0.499675 0.942876 O\n0.043144 0.121030 0.394851 O\n0.394851 0.440976 0.043144 O\n0.878970 0.956856 0.559024 O\n0.559024 0.605149 0.878970 O\n0.126343 0.192564 0.320184 O\n0.320184 0.360909 0.126343 O\n0.807436 0.873657 0.639091 O\n0.639091 0.679816 0.807436 O\n0.078695 0.164709 0.835291 O\n0.835291 0.921305 0.078695 O\n0.305116 0.194884 0.305116 O\n0.805116 0.694884 0.805116 O\n",
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{
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"structure_string": "Cd1 Fe2 Sb2 P6 O24\n1.0\n7.805366 -4.262097 0.000000\n7.805366 4.262097 0.000000\n5.478061 0.000000 7.005716\nCd Fe Sb P O\n1 2 2 6 24\ndirect\n0.000000 0.000000 0.000000 Cd\n0.147053 0.147053 0.147053 Fe\n0.852947 0.852947 0.852947 Fe\n0.645975 0.645975 0.645975 Sb\n0.354025 0.354025 0.354025 Sb\n0.962917 0.246701 0.541185 P\n0.541185 0.962917 0.246701 P\n0.246701 0.541185 0.962917 P\n0.753299 0.458815 0.037083 P\n0.458815 0.037083 0.753299 P\n0.037083 0.753299 0.458815 P\n0.522668 0.154072 0.237071 O\n0.477720 0.191337 0.547715 O\n0.191337 0.547715 0.477720 O\n0.547715 0.477720 0.191337 O\n0.201384 0.384677 0.991381 O\n0.237071 0.522668 0.154072 O\n0.991381 0.201384 0.384677 O\n0.154072 0.237071 0.522668 O\n0.097133 0.896576 0.255967 O\n0.896576 0.255967 0.097133 O\n0.255967 0.097133 0.896576 O\n0.615323 0.008619 0.798616 O\n0.384677 0.991381 0.201384 O\n0.744033 0.902867 0.103424 O\n0.103424 0.744033 0.902867 O\n0.902867 0.103424 0.744033 O\n0.845928 0.762929 0.477332 O\n0.008619 0.798616 0.615323 O\n0.762929 0.477332 0.845928 O\n0.798616 0.615323 0.008619 O\n0.452285 0.522280 0.808663 O\n0.808663 0.452285 0.522280 O\n0.522280 0.808663 0.452285 O\n0.477332 0.845928 0.762929 O\n",
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}