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{
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{
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{
"id": "mp-558810",
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"structure_string": "Ca8 Ta4 Mn4 O24\n1.0\n5.521301 -0.017900 0.000000\n0.815415 11.453976 0.000000\n0.000000 0.000000 7.708804\nCa Ta Mn O\n8 4 4 24\ndirect\n0.017953 0.476298 0.250000 Ca\n0.017953 0.976298 0.250000 Ca\n0.982047 0.023702 0.750000 Ca\n0.982047 0.523702 0.750000 Ca\n0.494027 0.216846 0.250000 Ca\n0.494027 0.716846 0.250000 Ca\n0.505973 0.283154 0.750000 Ca\n0.505973 0.783154 0.750000 Ca\n0.000000 0.250000 0.000000 Ta\n0.000000 0.750000 0.000000 Ta\n0.000000 0.250000 0.500000 Ta\n0.000000 0.750000 0.500000 Ta\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.097715 0.236001 0.750000 O\n0.097715 0.736001 0.750000 O\n0.902285 0.263999 0.250000 O\n0.902285 0.763999 0.250000 O\n0.595108 0.013962 0.250000 O\n0.595108 0.513962 0.250000 O\n0.404892 0.486038 0.750000 O\n0.404892 0.986038 0.750000 O\n0.798094 0.398581 0.548350 O\n0.798094 0.898581 0.548350 O\n0.201906 0.101419 0.451650 O\n0.201906 0.601419 0.451650 O\n0.798094 0.398581 0.951650 O\n0.798094 0.898581 0.951650 O\n0.201906 0.101419 0.048350 O\n0.201906 0.601419 0.048350 O\n0.280834 0.342577 0.451470 O\n0.280834 0.842577 0.451470 O\n0.719166 0.157423 0.951470 O\n0.719166 0.657423 0.951470 O\n0.719166 0.157423 0.548530 O\n0.719166 0.657423 0.548530 O\n0.280834 0.342577 0.048530 O\n0.280834 0.842577 0.048530 O\n",
"nsites": 40,
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"elements": [
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"volume": 487.62382798723274,
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"formula_full": "Ca8 Ta4 Mn4 O24",
"formula_reduced": "Ca2TaMnO6",
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"energy": -343.4342617200001,
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{
"id": "mp-13983",
"created_at": "2022-09-04T14:48:11.712731Z",
"structure_string": "Zn1 Pd1 F6\n1.0\n4.839367 -2.555367 0.000000\n4.839367 2.555367 0.000000\n3.490038 0.000000 4.215331\nZn Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.895699 0.240909 0.617146 F\n0.240909 0.617146 0.895699 F\n0.382854 0.104301 0.759091 F\n0.759091 0.382854 0.104301 F\n0.104301 0.759091 0.382854 F\n0.617146 0.895699 0.240909 F\n",
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"volume": 104.25659064604932,
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"formula_full": "Zn1 Pd1 F6",
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{
"id": "mp-1181889",
"created_at": "2022-09-04T14:48:11.713847Z",
"structure_string": "Co2 Ag2 N12 O16\n1.0\n7.948695 0.000000 0.000000\n0.000000 7.948695 0.000000\n0.000000 0.000000 7.367172\nCo Ag N O\n2 2 12 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.722238 0.722238 0.500000 N\n0.277762 0.277762 0.500000 N\n0.222238 0.222238 0.000000 N\n0.777762 0.777762 0.000000 N\n0.277762 0.722238 0.500000 N\n0.722238 0.277762 0.500000 N\n0.777762 0.222238 0.000000 N\n0.222238 0.777762 0.000000 N\n0.500000 0.500000 0.773479 N\n0.000000 0.000000 0.726521 N\n0.500000 0.500000 0.226521 N\n0.000000 0.000000 0.273479 N\n0.847685 0.695765 0.592276 O\n0.152315 0.304235 0.592276 O\n0.347685 0.195765 0.907724 O\n0.652315 0.804235 0.907724 O\n0.152315 0.695765 0.407724 O\n0.847685 0.304235 0.407724 O\n0.652315 0.195765 0.092276 O\n0.347685 0.804235 0.092276 O\n0.304235 0.847685 0.592276 O\n0.695765 0.152315 0.592276 O\n0.804235 0.347685 0.907724 O\n0.195765 0.652315 0.907724 O\n0.304235 0.152315 0.407724 O\n0.695765 0.847685 0.407724 O\n0.804235 0.652315 0.092276 O\n0.195765 0.347685 0.092276 O\n",
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"elements": [
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"density": 2.702954727384817,
"density_atomic": 0.06874759392616646,
"volume": 465.4708357410641,
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"formula_full": "Co2 Ag2 N12 O16",
"formula_reduced": "CoAg(N3O4)2",
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"spacegroup": 126
},
{
"id": "mp-1186189",
"created_at": "2022-09-04T14:48:11.718745Z",
"structure_string": "Na1 Tl3\n1.0\n-2.424708 2.424708 5.027461\n2.424708 -2.424708 5.027461\n2.424708 2.424708 -5.027461\nNa Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n",
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{
"id": "mp-1202486",
"created_at": "2022-09-04T14:48:11.721122Z",
"structure_string": "La28 Ru12\n1.0\n6.759538 0.000000 0.000000\n0.000000 7.413550 0.000000\n0.000000 0.000000 23.776226\nLa Ru\n28 12\ndirect\n0.317891 0.819245 0.174695 La\n0.182109 0.319245 0.325305 La\n0.682109 0.180755 0.674695 La\n0.817891 0.680755 0.825305 La\n0.682109 0.180755 0.825305 La\n0.817891 0.680755 0.674695 La\n0.317891 0.819245 0.325305 La\n0.182109 0.319245 0.174695 La\n0.319381 0.830132 0.023870 La\n0.180619 0.330132 0.476130 La\n0.680619 0.169868 0.523870 La\n0.819381 0.669868 0.976130 La\n0.680619 0.169868 0.976130 La\n0.819381 0.669868 0.523870 La\n0.319381 0.830132 0.476130 La\n0.180619 0.330132 0.023870 La\n0.857151 0.682827 0.250000 La\n0.642849 0.182827 0.250000 La\n0.142849 0.317173 0.750000 La\n0.357151 0.817173 0.750000 La\n0.850887 0.949563 0.114715 La\n0.649113 0.449563 0.385285 La\n0.149113 0.050437 0.614715 La\n0.350887 0.550437 0.885285 La\n0.149113 0.050437 0.885285 La\n0.350887 0.550437 0.614715 La\n0.850887 0.949563 0.385285 La\n0.649113 0.449563 0.114715 La\n0.471340 0.519201 0.250000 Ru\n0.028660 0.019201 0.250000 Ru\n0.528660 0.480799 0.750000 Ru\n0.971340 0.980799 0.750000 Ru\n0.028595 0.620522 0.094957 Ru\n0.471405 0.120522 0.405043 Ru\n0.971405 0.379478 0.594957 Ru\n0.528595 0.879478 0.905043 Ru\n0.971405 0.379478 0.905043 Ru\n0.528595 0.879478 0.594957 Ru\n0.028595 0.620522 0.405043 Ru\n0.471405 0.120522 0.094957 Ru\n",
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{
"id": "mp-754332",
"created_at": "2022-09-04T14:48:11.724803Z",
"structure_string": "Li1 Fe7 O3 F9\n1.0\n5.449073 -0.049271 0.054500\n-2.687240 1.541980 4.811679\n2.845465 -7.701675 4.891849\nLi Fe O F\n1 7 3 9\ndirect\n0.857249 0.633578 0.931891 Li\n0.136253 0.344941 0.079904 Fe\n0.184494 0.903864 0.576195 Fe\n0.323115 0.890052 0.171532 Fe\n0.633516 0.628207 0.324604 Fe\n0.359558 0.365727 0.665375 Fe\n0.879298 0.138895 0.435761 Fe\n0.655590 0.123526 0.808764 Fe\n0.019859 0.012099 0.233225 O\n0.271187 0.293496 0.472662 O\n0.559991 0.115710 0.626231 O\n0.066150 0.528480 0.722667 F\n0.431566 0.882789 0.362092 F\n0.540979 0.635247 0.116409 F\n0.243494 0.756992 0.973011 F\n0.745234 0.223719 0.015268 F\n0.778464 0.724925 0.543135 F\n0.435251 0.366042 0.872408 F\n0.934235 0.957573 0.795407 F\n0.944517 0.474137 0.273462 F\n",
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{
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"created_at": "2022-09-04T14:48:11.726836Z",
"structure_string": "Ti4 Si4 Ir4\n1.0\n3.882031 0.000000 0.000000\n0.000000 6.276491 0.000000\n0.000000 0.000000 7.243883\nTi Si Ir\n4 4 4\ndirect\n0.250000 0.023478 0.818716 Ti\n0.250000 0.523478 0.681284 Ti\n0.750000 0.976522 0.181284 Ti\n0.750000 0.476522 0.318716 Ti\n0.250000 0.770718 0.377101 Si\n0.250000 0.270718 0.122899 Si\n0.750000 0.229282 0.622899 Si\n0.750000 0.729282 0.877101 Si\n0.250000 0.156556 0.437940 Ir\n0.250000 0.656556 0.062060 Ir\n0.750000 0.843444 0.562060 Ir\n0.750000 0.343444 0.937940 Ir\n",
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{
"id": "mp-1199428",
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{
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"structure_string": "Ba2 Pu1 Pb1 O6\n1.0\n-4.471515 -4.471515 0.000000\n-4.471515 0.000000 -4.471515\n0.000000 -4.471515 -4.471515\nBa Pu Pb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Pb\n0.769540 0.769540 0.230460 O\n0.230460 0.230460 0.769540 O\n0.769540 0.230460 0.769540 O\n0.230460 0.769540 0.230460 O\n0.230460 0.769540 0.769540 O\n0.769540 0.230460 0.230460 O\n",
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{
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"structure_string": "Y14 Ho2 O24\n1.0\n-5.342208 5.342444 5.342984\n5.342208 -5.342444 5.342984\n5.342208 5.342444 -5.342984\nY Ho O\n14 2 24\ndirect\n0.217341 0.250000 0.467341 Y\n0.999197 0.499859 0.499404 Y\n0.750000 0.967190 0.217190 Y\n0.250000 0.532810 0.282810 Y\n0.533276 0.783276 0.750000 Y\n0.032103 0.282103 0.750000 Y\n0.999544 0.000141 0.999337 Y\n0.500803 0.000207 0.500663 Y\n0.500456 0.499793 0.000596 Y\n0.282659 0.750000 0.032659 Y\n0.467897 0.217897 0.250000 Y\n0.966724 0.716724 0.250000 Y\n0.750000 0.467830 0.717830 Y\n0.250000 0.032170 0.782170 Y\n0.717067 0.250000 0.967067 Ho\n0.782933 0.750000 0.532933 Ho\n0.489316 0.728114 0.957658 O\n0.270456 0.531659 0.542342 O\n0.041560 0.770267 0.531350 O\n0.239377 0.270767 0.228105 O\n0.260623 0.488729 0.031390 O\n0.458440 0.989790 0.728706 O\n0.229544 0.771886 0.261203 O\n0.010684 0.968341 0.238797 O\n0.031334 0.542357 0.770676 O\n0.771769 0.043829 0.011103 O\n0.271681 0.260658 0.729324 O\n0.532727 0.760666 0.488897 O\n0.468666 0.239342 0.511023 O\n0.228319 0.957643 0.988977 O\n0.728231 0.739334 0.272061 O\n0.967273 0.456171 0.227939 O\n0.987543 0.029724 0.758738 O\n0.770986 0.228804 0.741262 O\n0.542662 0.011271 0.271895 O\n0.738916 0.510210 0.968650 O\n0.761084 0.729733 0.771294 O\n0.957338 0.229233 0.468610 O\n0.729014 0.470276 0.457818 O\n0.512457 0.271196 0.042182 O\n",
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}
]
}