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{
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{
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{
"id": "mp-978288",
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"structure_string": "Mg3 Ni3\n1.0\n4.277236 -2.499604 0.000000\n4.277236 2.499604 0.000000\n2.816474 0.000000 4.075566\nMg Ni\n3 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.380380 0.380380 0.380380 Mg\n0.619620 0.619620 0.619620 Mg\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n",
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{
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{
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{
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{
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{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
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"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
"volume": 1773.6258553701746,
"volume_molar": 7.026989839878021,
"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -1160.0723558900002,
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"energy_uncorrected": -1059.58435589,
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"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-1232183",
"created_at": "2022-09-04T14:41:20.230022Z",
"structure_string": "Pr8 Mg4 Se16\n1.0\n6.977837 0.000000 0.000000\n0.000000 8.626613 0.000000\n0.000000 0.000000 14.720789\nPr Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000211 0.750000 0.232655 Pr\n0.999789 0.250000 0.767345 Pr\n0.500211 0.250000 0.267345 Pr\n0.499789 0.750000 0.732655 Pr\n0.918512 0.250000 0.092234 Mg\n0.081488 0.750000 0.907766 Mg\n0.418512 0.750000 0.407766 Mg\n0.581488 0.250000 0.592234 Mg\n0.748294 0.014946 0.168221 Se\n0.251706 0.985054 0.831779 Se\n0.248294 0.985054 0.331779 Se\n0.751706 0.014946 0.668221 Se\n0.751706 0.485054 0.668221 Se\n0.248294 0.514946 0.331779 Se\n0.251706 0.514946 0.831779 Se\n0.748294 0.485054 0.168221 Se\n0.243176 0.750000 0.068028 Se\n0.756824 0.250000 0.931972 Se\n0.743176 0.250000 0.431972 Se\n0.256824 0.750000 0.568028 Se\n0.282826 0.250000 0.092273 Se\n0.717174 0.750000 0.907727 Se\n0.782826 0.750000 0.407727 Se\n0.217174 0.250000 0.592273 Se\n",
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"elements": [
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"Mg",
"Se"
],
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"density": 4.662077938633399,
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"volume": 886.1193567493201,
"volume_molar": 19.05834105894665,
"formula_full": "Pr8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:30.088000Z",
"spacegroup": 62
},
{
"id": "mp-1842679",
"created_at": "2022-09-04T14:41:20.789866Z",
"structure_string": "Ba2 Tl2 Zn3 W4 O12\n1.0\n3.797603 0.000000 -0.349695\n-0.032201 3.797467 -0.349695\n0.267226 0.269501 23.697383\nBa Tl Zn W O\n2 2 3 4 12\ndirect\n0.165595 0.165595 0.331188 Ba\n0.834405 0.834405 0.668812 Ba\n0.725093 0.725093 0.450186 Tl\n0.274907 0.274907 0.549814 Tl\n0.072541 0.072541 0.145084 Zn\n0.927459 0.927459 0.854916 Zn\n0.000000 0.000000 0.000000 Zn\n0.547103 0.547103 0.094207 W\n0.393367 0.393367 0.786735 W\n0.606633 0.606633 0.213265 W\n0.452897 0.452897 0.905793 W\n0.381622 0.881622 0.763244 O\n0.528456 0.028456 0.056914 O\n0.227330 0.227330 0.454659 O\n0.971544 0.471544 0.943086 O\n0.772670 0.772670 0.545341 O\n0.118378 0.618378 0.236756 O\n0.618378 0.118378 0.236756 O\n0.321554 0.321554 0.643106 O\n0.881622 0.381622 0.763244 O\n0.028456 0.528456 0.056914 O\n0.471544 0.971544 0.943086 O\n0.678446 0.678446 0.356894 O\n",
"nsites": 23,
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"elements": [
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"Tl",
"Zn",
"W",
"O"
],
"chemical_system": "Ba-O-Tl-W-Zn",
"density": 8.761827487331487,
"density_atomic": 0.06716069595894837,
"volume": 342.4622045914865,
"volume_molar": 8.966763482738479,
"formula_full": "Ba2 Tl2 Zn3 W4 O12",
"formula_reduced": "Ba2Tl2Zn3(WO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -153.87932676,
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"updated_at": "2021-11-28T01:35:18.608000Z",
"spacegroup": 139
},
{
"id": "mp-1202916",
"created_at": "2022-09-04T14:41:16.829971Z",
"structure_string": "U6 H4 O2 F24\n1.0\n4.770767 5.958350 -3.845926\n4.770767 -5.958350 -3.845926\n0.000923 0.000000 -8.623336\nU H O F\n6 4 2 24\ndirect\n0.205039 0.829348 0.928249 U\n0.829348 0.205039 0.928249 U\n0.320466 0.979113 0.321544 U\n0.979113 0.320466 0.321544 U\n0.411075 0.411075 0.441162 U\n0.782561 0.782561 0.768298 U\n0.467857 0.336147 0.796759 H\n0.336147 0.467857 0.796759 H\n0.786722 0.654092 0.475347 H\n0.654092 0.786722 0.475347 H\n0.429631 0.429631 0.710503 O\n0.734319 0.734319 0.527225 O\n0.384178 0.686923 0.396247 F\n0.686923 0.384178 0.396247 F\n0.282807 0.895847 0.112812 F\n0.895847 0.282807 0.112812 F\n0.322393 0.858300 0.612642 F\n0.858300 0.322393 0.612642 F\n0.492455 0.784599 0.842173 F\n0.784599 0.492455 0.842173 F\n0.349941 0.118745 0.698061 F\n0.118745 0.349941 0.698061 F\n0.627917 0.985249 0.240171 F\n0.985249 0.627917 0.240171 F\n0.445485 0.221962 0.315037 F\n0.221962 0.445485 0.315037 F\n0.534505 0.191174 0.987514 F\n0.191174 0.534505 0.987514 F\n0.977300 0.749320 0.884545 F\n0.749320 0.977300 0.884545 F\n0.051697 0.787241 0.518434 F\n0.787241 0.051697 0.518434 F\n0.999745 0.999745 0.997909 F\n0.082014 0.082014 0.529755 F\n0.180452 0.180452 0.174070 F\n0.602430 0.602430 0.110800 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"U",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-U",
"density": 6.5043777922842,
"density_atomic": 0.07343793471605344,
"volume": 490.20986414165117,
"volume_molar": 8.200313343893056,
"formula_full": "U6 H4 O2 F24",
"formula_reduced": "U3H2OF12",
"formula_anonymous": "AB2C3D12",
"energy": -263.50978086,
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"updated_at": "2021-11-28T01:35:15.666000Z",
"spacegroup": 8
}
]
}