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{
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{
"id": "mp-1222239",
"created_at": "2022-09-04T14:46:58.739233Z",
"structure_string": "Pr31 Ni64\n1.0\n-7.338695 -7.338695 -0.000000\n-0.000000 7.338695 -7.338695\n7.367846 -7.367846 -14.706541\nPr Ni\n31 64\ndirect\n0.499740 0.999479 0.000159 Pr\n0.993019 0.986037 0.492797 Pr\n0.750188 0.991046 0.258766 Pr\n0.257635 0.993456 0.748909 Pr\n0.000362 0.500101 0.000159 Pr\n0.521165 0.514184 0.492797 Pr\n0.750188 0.500376 0.258766 Pr\n0.257635 0.515271 0.748909 Pr\n0.499740 0.500101 0.000159 Pr\n0.993019 0.514184 0.492797 Pr\n0.240858 0.991046 0.258766 Pr\n0.735821 0.993456 0.748909 Pr\n0.438348 0.373686 0.187967 Pr\n0.940175 0.373581 0.686244 Pr\n0.438348 0.876695 0.187967 Pr\n0.940175 0.880349 0.686244 Pr\n0.185978 0.371956 0.442066 Pr\n0.687832 0.375665 0.936503 Pr\n0.935338 0.373686 0.187967 Pr\n0.433406 0.373581 0.686244 Pr\n0.646159 0.901992 0.451848 Pr\n0.187494 0.876163 0.936343 Pr\n0.646159 0.292319 0.451848 Pr\n0.187494 0.374988 0.936343 Pr\n0.937342 0.874684 0.187974 Pr\n0.451768 0.903535 0.644697 Pr\n0.255833 0.901992 0.451848 Pr\n0.688669 0.876163 0.936343 Pr\n0.249272 0.498544 0.252184 Pr\n0.750622 0.501245 0.748133 Pr\n0.999767 0.999534 0.000698 Pr\n0.968829 0.187496 0.343746 Ni\n0.468671 0.187486 0.843765 Ni\n0.468758 0.687425 0.343746 Ni\n0.968749 0.687565 0.843765 Ni\n0.218662 0.687423 0.093915 Ni\n0.718968 0.687438 0.593594 Ni\n0.968829 0.437587 0.343746 Ni\n0.468671 0.437420 0.843765 Ni\n0.218662 0.437324 0.093915 Ni\n0.718968 0.437935 0.593594 Ni\n0.468758 0.437587 0.343746 Ni\n0.968749 0.437420 0.843765 Ni\n0.594164 0.687790 0.218585 Ni\n0.094068 0.687728 0.718612 Ni\n0.093625 0.187250 0.218585 Ni\n0.593660 0.187320 0.718612 Ni\n0.093625 0.687790 0.218585 Ni\n0.593660 0.687728 0.718612 Ni\n0.468761 0.687423 0.093915 Ni\n0.968470 0.687438 0.593594 Ni\n0.218667 0.687425 0.343746 Ni\n0.718816 0.687565 0.843765 Ni\n0.218667 0.187496 0.343746 Ni\n0.718816 0.187486 0.843765 Ni\n0.967480 0.687701 0.344818 Ni\n0.468097 0.689268 0.842636 Ni\n0.967480 0.934961 0.344818 Ni\n0.468097 0.936193 0.842636 Ni\n0.844340 0.688680 0.466980 Ni\n0.343758 0.687517 0.968725 Ni\n0.720221 0.687701 0.344818 Ni\n0.221171 0.689268 0.842636 Ni\n0.719290 0.186872 0.093839 Ni\n0.216540 0.188747 0.594713 Ni\n0.719290 0.438579 0.093839 Ni\n0.216540 0.433080 0.594713 Ni\n0.594741 0.189482 0.215777 Ni\n0.093152 0.186303 0.720545 Ni\n0.467582 0.186872 0.093839 Ni\n0.972208 0.188747 0.594713 Ni\n0.719471 0.687329 0.094192 Ni\n0.209864 0.673646 0.595491 Ni\n0.218479 0.186337 0.094192 Ni\n0.730863 0.194644 0.595491 Ni\n0.470392 0.192275 0.337333 Ni\n0.969012 0.187449 0.843539 Ni\n0.719471 0.937951 0.094192 Ni\n0.209864 0.940728 0.595491 Ni\n0.470392 0.940785 0.337333 Ni\n0.969012 0.938023 0.843539 Ni\n0.218479 0.937951 0.094192 Ni\n0.730863 0.940728 0.595491 Ni\n0.856353 0.192795 0.470762 Ni\n0.343313 0.187254 0.968806 Ni\n0.336443 0.672885 0.470762 Ni\n0.843940 0.687881 0.968806 Ni\n0.336443 0.192795 0.470762 Ni\n0.843940 0.187254 0.968806 Ni\n0.721883 0.192275 0.337333 Ni\n0.218437 0.187449 0.843539 Ni\n0.967858 0.186337 0.094192 Ni\n0.463781 0.194644 0.595491 Ni\n0.967858 0.687329 0.094192 Ni\n0.463781 0.673646 0.595491 Ni\n",
"nsites": 95,
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"elements": [
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"Ni"
],
"chemical_system": "Ni-Pr",
"density": 8.508208155791172,
"density_atomic": 0.05991218834318447,
"volume": 1585.6539817211847,
"volume_molar": 10.051612078504675,
"formula_full": "Pr31 Ni64",
"formula_reduced": "Pr31Ni64",
"formula_anonymous": "A31B64",
"energy": -545.21142656,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:45.137000Z",
"spacegroup": 160
},
{
"id": "mp-1193109",
"created_at": "2022-09-04T14:46:58.742314Z",
"structure_string": "Na4 Ca4 As4 O16\n1.0\n5.317559 0.000000 0.000000\n0.000000 6.747549 0.000000\n0.000000 0.000000 11.633203\nNa Ca As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.505673 0.750000 0.280598 Ca\n0.994327 0.750000 0.780598 Ca\n0.494327 0.250000 0.719402 Ca\n0.005673 0.250000 0.219402 Ca\n0.432220 0.750000 0.598044 As\n0.067780 0.750000 0.098044 As\n0.567780 0.250000 0.401956 As\n0.932220 0.250000 0.901956 As\n0.314823 0.750000 0.460115 O\n0.185177 0.750000 0.960115 O\n0.685177 0.250000 0.539885 O\n0.814823 0.250000 0.039885 O\n0.754128 0.750000 0.604396 O\n0.745872 0.750000 0.104396 O\n0.245872 0.250000 0.395604 O\n0.254128 0.250000 0.895604 O\n0.294933 0.550197 0.668465 O\n0.205067 0.949803 0.168465 O\n0.705067 0.050197 0.331535 O\n0.794933 0.449803 0.831535 O\n0.705067 0.449803 0.331535 O\n0.794933 0.050197 0.831535 O\n0.294933 0.949803 0.668465 O\n0.205067 0.550197 0.168465 O\n",
"nsites": 28,
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"elements": [
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"As",
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"chemical_system": "As-Ca-Na-O",
"density": 3.2142138693625886,
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"formula_full": "Na4 Ca4 As4 O16",
"formula_reduced": "NaCaAsO4",
"formula_anonymous": "ABCD4",
"energy": -181.2077712,
"energy_per_atom": -6.471706114285714,
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"updated_at": "2021-11-28T01:37:45.667000Z",
"spacegroup": 62
},
{
"id": "mp-1086660",
"created_at": "2022-09-04T14:46:58.755292Z",
"structure_string": "Nb4 Fe2 B4\n1.0\n5.756460 0.000000 0.000000\n0.000000 5.756460 0.000000\n0.000000 0.000000 3.404026\nNb Fe B\n4 2 4\ndirect\n0.679699 0.179699 0.500000 Nb\n0.320301 0.820301 0.500000 Nb\n0.179699 0.320301 0.500000 Nb\n0.820301 0.679699 0.500000 Nb\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.114665 0.614665 0.000000 B\n0.885335 0.385335 0.000000 B\n0.614665 0.885335 0.000000 B\n0.385335 0.114665 0.000000 B\n",
"nsites": 10,
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"elements": [
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"Fe",
"B"
],
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"density": 7.751624300367928,
"density_atomic": 0.08865355367914395,
"volume": 112.79863677199141,
"volume_molar": 6.792892681770444,
"formula_full": "Nb4 Fe2 B4",
"formula_reduced": "Nb2FeB2",
"formula_anonymous": "AB2C2",
"energy": -89.88322095,
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"updated_at": "2021-11-28T01:37:50.431000Z",
"spacegroup": 127
},
{
"id": "mp-22169",
"created_at": "2022-09-04T14:46:58.794248Z",
"structure_string": "Mo2 Pb2 O8\n1.0\n-2.762104 2.762104 6.169844\n2.762104 -2.762104 6.169844\n2.762104 2.762104 -6.169844\nMo Pb O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.567480 0.966264 0.872485 O\n0.093779 0.694995 0.127515 O\n0.444995 0.817480 0.101217 O\n0.716264 0.343779 0.898783 O\n0.182520 0.283736 0.627515 O\n0.656221 0.555005 0.372485 O\n0.305005 0.432520 0.398783 O\n0.033736 0.906221 0.601217 O\n",
"nsites": 12,
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"elements": [
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"Pb",
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],
"chemical_system": "Mo-O-Pb",
"density": 6.475804502782965,
"density_atomic": 0.06373338976472763,
"volume": 188.2843521158706,
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"formula_full": "Mo2 Pb2 O8",
"formula_reduced": "MoPbO4",
"formula_anonymous": "ABC4",
"energy": -91.8658699,
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"spacegroup": 88
},
{
"id": "mp-1075664",
"created_at": "2022-09-04T14:46:58.856314Z",
"structure_string": "Mg10 Si18\n1.0\n6.551503 0.712688 2.011301\n3.038644 6.803772 0.370811\n-1.146539 1.320235 12.520196\nMg Si\n10 18\ndirect\n0.484416 0.052416 0.721662 Mg\n0.224855 0.903983 0.435170 Mg\n0.489782 0.409357 0.535103 Mg\n0.781617 0.565456 0.374597 Mg\n0.035429 0.340482 0.566782 Mg\n0.736171 0.938798 0.470025 Mg\n0.417813 0.763250 0.170466 Mg\n0.841136 0.811679 0.890173 Mg\n0.606462 0.232929 0.129186 Mg\n0.491733 0.594179 0.941801 Mg\n0.901370 0.739208 0.143002 Si\n0.151371 0.343598 0.896641 Si\n0.852014 0.191951 0.330200 Si\n0.185909 0.806552 0.708181 Si\n0.210074 0.529830 0.238974 Si\n0.761961 0.271591 0.782528 Si\n0.210986 0.205473 0.271130 Si\n0.743839 0.604806 0.744071 Si\n0.019757 0.187287 0.139604 Si\n0.877931 0.073978 0.621550 Si\n0.099889 0.056522 0.851957 Si\n0.094759 0.910718 0.031312 Si\n0.583293 0.937098 0.284166 Si\n0.143173 0.497200 0.722550 Si\n0.518779 0.212903 0.931161 Si\n0.846771 0.511499 0.046801 Si\n0.546318 0.721808 0.594288 Si\n0.142581 0.585598 0.426682 Si\n",
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"density": 2.2551039489018065,
"density_atomic": 0.050796297511121184,
"volume": 551.2212773749852,
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
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"energy": -109.42855529,
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"updated_at": "2021-11-28T01:37:46.638000Z",
"spacegroup": 1
},
{
"id": "mp-1080623",
"created_at": "2022-09-04T14:46:58.859442Z",
"structure_string": "Si4 N6\n1.0\n2.766643 -4.619498 0.000000\n2.766643 4.619498 0.000000\n0.000000 0.000000 4.946812\nSi N\n4 6\ndirect\n0.330739 0.976163 0.493671 Si\n0.976163 0.330739 0.493671 Si\n0.669261 0.023837 0.993671 Si\n0.023837 0.669261 0.993671 Si\n0.342426 0.896184 0.833611 N\n0.896184 0.342426 0.833611 N\n0.657574 0.103816 0.333611 N\n0.103816 0.657574 0.333611 N\n0.777284 0.777284 0.975436 N\n0.222716 0.222716 0.475436 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.578979625468574,
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"volume": 126.44547939210858,
"volume_molar": 7.614724753649571,
"formula_full": "Si4 N6",
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"formula_anonymous": "A2B3",
"energy": -80.29116508999999,
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"updated_at": "2021-11-28T01:37:47.518000Z",
"spacegroup": 36
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{
"id": "mp-1110563",
"created_at": "2022-09-04T14:46:58.867303Z",
"structure_string": "Cs2 Na1 Dy1 Cl6\n1.0\n0.000000 5.457366 5.457366\n5.457366 0.000000 5.457366\n5.457366 5.457366 0.000000\nCs Na Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.757795 0.242205 0.242205 Cl\n0.242205 0.242205 0.757795 Cl\n0.242205 0.757795 0.757795 Cl\n0.242205 0.757795 0.242205 Cl\n0.757795 0.242205 0.757795 Cl\n0.757795 0.757795 0.242205 Cl\n",
"nsites": 10,
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"elements": [
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"Na",
"Dy",
"Cl"
],
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"density": 3.3919555445592073,
"density_atomic": 0.030762438732797617,
"volume": 325.0717567244895,
"volume_molar": 19.57627876095352,
"formula_full": "Cs2 Na1 Dy1 Cl6",
"formula_reduced": "Cs2NaDyCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.83884428,
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"updated_at": "2021-11-28T01:37:45.798000Z",
"spacegroup": 225
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{
"id": "mp-1021397",
"created_at": "2022-09-04T14:46:58.771953Z",
"structure_string": "Mg12 Nb2 Sn2\n1.0\n4.988995 0.000000 0.000000\n0.000000 6.351768 0.000000\n0.000000 0.000000 10.817070\nMg Nb Sn\n12 2 2\ndirect\n0.000000 0.255327 0.084520 Mg\n0.000000 0.744673 0.084520 Mg\n0.000000 0.500000 0.833549 Mg\n0.500000 0.253881 0.918670 Mg\n0.500000 0.746119 0.918670 Mg\n0.500000 0.500000 0.665709 Mg\n0.000000 0.755327 0.584520 Mg\n0.000000 0.244673 0.584520 Mg\n0.000000 0.000000 0.333549 Mg\n0.500000 0.753881 0.418670 Mg\n0.500000 0.246119 0.418670 Mg\n0.500000 0.000000 0.165709 Mg\n0.500000 0.500000 0.167455 Nb\n0.500000 0.000000 0.667455 Nb\n0.000000 0.500000 0.326907 Sn\n0.000000 0.000000 0.826907 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Sn",
"density": 3.4631608276508876,
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"volume": 342.7814691513272,
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"formula_full": "Mg12 Nb2 Sn2",
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{
"id": "mp-1100684",
"created_at": "2022-09-04T14:46:58.776844Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.907808 5.166020 0.000000\n-2.907808 5.166020 0.000000\n0.000000 1.649905 9.572058\nLi Mn Co O\n9 2 5 16\ndirect\n0.499435 0.000438 0.000178 Li\n0.000438 0.499435 0.000178 Li\n0.125781 0.125781 0.246547 Li\n0.625807 0.625807 0.237596 Li\n0.749161 0.250495 0.500639 Li\n0.250495 0.749161 0.500639 Li\n0.377169 0.377169 0.757353 Li\n0.871878 0.871878 0.755094 Li\n0.499654 0.499654 0.000639 Li\n0.000969 0.000969 0.999949 Mn\n0.251329 0.251329 0.501366 Mn\n0.626007 0.133929 0.243826 Co\n0.133929 0.626007 0.243826 Co\n0.746220 0.746220 0.498395 Co\n0.862124 0.377576 0.757074 Co\n0.377576 0.862124 0.757074 Co\n0.713951 0.180056 0.876676 O\n0.180056 0.713951 0.876676 O\n0.316501 0.316501 0.141265 O\n0.825387 0.825387 0.117265 O\n0.953569 0.436554 0.385832 O\n0.436554 0.953569 0.385832 O\n0.567888 0.567888 0.627451 O\n0.080946 0.080946 0.626118 O\n0.289996 0.818097 0.121403 O\n0.818097 0.289996 0.121403 O\n0.925355 0.925355 0.366554 O\n0.424896 0.424896 0.380339 O\n0.546683 0.061605 0.615901 O\n0.061605 0.546683 0.615901 O\n0.173895 0.173895 0.883382 O\n0.686649 0.686649 0.857629 O\n",
"nsites": 32,
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"O"
],
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"density": 4.1747564789681695,
"density_atomic": 0.11127378244526893,
"volume": 287.578972304096,
"volume_molar": 5.412003283848148,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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