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{
"id": "mp-861240",
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"structure_string": "Li12 Al8 Cr4 O24\n1.0\n-1.697874 0.000000 4.809579\n0.000001 8.629882 0.000000\n-8.270191 -0.000001 -4.855262\nLi Al Cr O\n12 8 4 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.250001 0.000000 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.000000 0.250000 Li\n0.000001 0.167562 0.500000 Li\n0.250000 0.667562 0.750000 Li\n0.500000 0.167562 0.000000 Li\n0.750000 0.667562 0.250000 Li\n0.000001 0.832438 0.500000 Li\n0.250000 0.332438 0.750000 Li\n0.500000 0.832438 0.000000 Li\n0.750000 0.332439 0.250000 Li\n0.500001 0.333282 0.500001 Al\n0.750000 0.833283 0.749999 Al\n0.000000 0.333283 0.000000 Al\n0.250000 0.833283 0.250000 Al\n0.500001 0.666718 0.500001 Al\n0.750000 0.166718 0.749999 Al\n0.000000 0.666718 0.000000 Al\n0.250000 0.166718 0.250000 Al\n0.500007 0.999999 0.500000 Cr\n0.749994 0.499990 0.750003 Cr\n0.999993 0.999999 0.999991 Cr\n0.249998 0.499999 0.250004 Cr\n0.395534 0.500000 0.613688 O\n0.645534 0.000000 0.863689 O\n0.895534 0.500000 0.113689 O\n0.145534 0.000000 0.363688 O\n0.604467 0.500000 0.386311 O\n0.854467 0.000000 0.636312 O\n0.104467 0.500000 0.886312 O\n0.354467 0.000000 0.136311 O\n0.843914 0.672930 0.626933 O\n0.093912 0.172931 0.876935 O\n0.343913 0.672931 0.126933 O\n0.593911 0.172931 0.376934 O\n0.843914 0.327070 0.626933 O\n0.093912 0.827070 0.876934 O\n0.343913 0.327069 0.126934 O\n0.593911 0.827070 0.376933 O\n0.156088 0.672930 0.373065 O\n0.406086 0.172930 0.623067 O\n0.656089 0.672931 0.873066 O\n0.906087 0.172931 0.123067 O\n0.156088 0.327070 0.373065 O\n0.406086 0.827070 0.623067 O\n0.656089 0.327070 0.873066 O\n0.906088 0.827069 0.123067 O\n",
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{
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},
{
"id": "mp-1226974",
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{
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{
"id": "mp-28957",
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"structure_string": "Ni4 P16 O44\n1.0\n8.162292 0.000000 0.000000\n0.000000 9.545062 0.000000\n0.000000 7.358256 11.122703\nNi P O\n4 16 44\ndirect\n0.486205 0.752530 0.281871 Ni\n0.986205 0.247470 0.218129 Ni\n0.513795 0.247470 0.718129 Ni\n0.013795 0.752530 0.781871 Ni\n0.498277 0.330019 0.926837 P\n0.998277 0.669981 0.573163 P\n0.501723 0.669981 0.073163 P\n0.001723 0.330019 0.426837 P\n0.888147 0.683478 0.255837 P\n0.388147 0.316522 0.244163 P\n0.111853 0.316522 0.744163 P\n0.611853 0.683478 0.755837 P\n0.613619 0.137512 0.174693 P\n0.113619 0.862488 0.325307 P\n0.625366 0.666572 0.544268 P\n0.886381 0.137512 0.674693 P\n0.874634 0.666572 0.044268 P\n0.374634 0.333428 0.455732 P\n0.125366 0.333428 0.955732 P\n0.386381 0.862488 0.825307 P\n0.542271 0.770340 0.426311 O\n0.042271 0.229660 0.073689 O\n0.457729 0.229660 0.573689 O\n0.957729 0.770340 0.926311 O\n0.011509 0.530972 0.338115 O\n0.511509 0.469028 0.161885 O\n0.988491 0.469028 0.661885 O\n0.488491 0.530972 0.838115 O\n0.680120 0.721774 0.021651 O\n0.180120 0.278226 0.478349 O\n0.319880 0.278226 0.978349 O\n0.819880 0.721774 0.521651 O\n0.383166 0.518805 0.378195 O\n0.883166 0.481195 0.121805 O\n0.616834 0.481195 0.621805 O\n0.450397 0.172110 0.231472 O\n0.931583 0.746611 0.121814 O\n0.431583 0.253389 0.378186 O\n0.068417 0.253389 0.878186 O\n0.568417 0.746611 0.621814 O\n0.921071 0.988347 0.670297 O\n0.421071 0.011653 0.829703 O\n0.078929 0.011653 0.329703 O\n0.578929 0.988347 0.170297 O\n0.896629 0.305239 0.535324 O\n0.396629 0.694761 0.964676 O\n0.103371 0.694761 0.464676 O\n0.603371 0.305239 0.035324 O\n0.240289 0.847191 0.766993 O\n0.740289 0.152809 0.733007 O\n0.759711 0.152809 0.233007 O\n0.259711 0.847191 0.266993 O\n0.785289 0.637251 0.790358 O\n0.285289 0.362749 0.709642 O\n0.214711 0.362749 0.209642 O\n0.714711 0.637251 0.290358 O\n0.066995 0.754591 0.628148 O\n0.566995 0.245409 0.871852 O\n0.933005 0.245409 0.371852 O\n0.433005 0.754591 0.128148 O\n0.049603 0.172110 0.731472 O\n0.549603 0.827890 0.768528 O\n0.950397 0.827890 0.268528 O\n0.116834 0.518805 0.878195 O\n",
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"volume": 866.5651548107918,
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"formula_full": "Ni4 P16 O44",
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"energy": -482.7269083,
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{
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"structure_string": "Y1 Zn1\n1.0\n0.000000 2.962987 2.962987\n2.962987 0.000000 2.962987\n2.962987 2.962987 0.000000\nY Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Zn\n",
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{
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.384042 0.000000 0.000000\n0.000000 5.546263 0.000000\n0.000000 5.213538 6.184616\nLi Co Si O\n2 2 2 8\ndirect\n0.827221 0.394903 0.278304 Li\n0.172779 0.394903 0.778304 Li\n0.670772 0.008837 0.996338 Co\n0.329228 0.008837 0.496338 Co\n0.181378 0.743665 0.260153 Si\n0.818622 0.743665 0.760153 Si\n0.202069 0.408788 0.305602 O\n0.712517 0.702649 0.966932 O\n0.669779 0.024663 0.535781 O\n0.118945 0.811856 0.735209 O\n0.797931 0.408788 0.805602 O\n0.287483 0.702649 0.466932 O\n0.330221 0.024663 0.035781 O\n0.881055 0.811856 0.235209 O\n",
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{
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"structure_string": "Cr16 Bi4 N4 O56\n1.0\n17.347340 0.000000 0.000000\n0.000000 8.516262 0.000000\n0.000000 0.235701 8.907604\nCr Bi N O\n16 4 4 56\ndirect\n0.316045 0.583466 0.790061 Cr\n0.816045 0.916534 0.209939 Cr\n0.683955 0.416534 0.209939 Cr\n0.183955 0.083466 0.790061 Cr\n0.447728 0.869406 0.736185 Cr\n0.947728 0.630594 0.263815 Cr\n0.552272 0.130594 0.263815 Cr\n0.052272 0.369406 0.736185 Cr\n0.795900 0.666112 0.766262 Cr\n0.295900 0.833888 0.233738 Cr\n0.204100 0.333888 0.233738 Cr\n0.704100 0.166112 0.766262 Cr\n0.941574 0.911496 0.795664 Cr\n0.441574 0.588504 0.204336 Cr\n0.058426 0.088504 0.204336 Cr\n0.558426 0.411496 0.795664 Cr\n0.625306 0.791321 0.005968 Bi\n0.125306 0.708679 0.994032 Bi\n0.374694 0.208679 0.994032 Bi\n0.874694 0.291321 0.005968 Bi\n0.124510 0.748455 0.500848 N\n0.624510 0.751545 0.499152 N\n0.875490 0.251545 0.499152 N\n0.375490 0.248455 0.500848 N\n0.745760 0.367688 0.077442 O\n0.245760 0.132312 0.922558 O\n0.254240 0.632312 0.922558 O\n0.754240 0.867688 0.077442 O\n0.496931 0.725507 0.125999 O\n0.996931 0.774493 0.874001 O\n0.503069 0.274493 0.874001 O\n0.003069 0.225507 0.125999 O\n0.898889 0.798357 0.189640 O\n0.398889 0.701643 0.810360 O\n0.101111 0.201643 0.810360 O\n0.601111 0.298357 0.189640 O\n0.601196 0.969999 0.218383 O\n0.101196 0.530001 0.781617 O\n0.398804 0.030001 0.781617 O\n0.898804 0.469999 0.218383 O\n0.536296 0.867481 0.807086 O\n0.036296 0.632519 0.192914 O\n0.463704 0.132519 0.192914 O\n0.963704 0.367481 0.807086 O\n0.355341 0.669067 0.276051 O\n0.855341 0.830933 0.723949 O\n0.644659 0.330933 0.723949 O\n0.144659 0.169067 0.276051 O\n0.582371 0.541528 0.924933 O\n0.082371 0.958472 0.075067 O\n0.417629 0.458472 0.075067 O\n0.917629 0.041528 0.924933 O\n0.705239 0.724357 0.806770 O\n0.205239 0.775643 0.193230 O\n0.294761 0.275643 0.193230 O\n0.794761 0.224357 0.806770 O\n0.792300 0.560880 0.620821 O\n0.292300 0.939120 0.379179 O\n0.207700 0.439120 0.379179 O\n0.707700 0.060880 0.620821 O\n0.665417 0.063869 0.905735 O\n0.165417 0.436131 0.094265 O\n0.334583 0.936131 0.094265 O\n0.834583 0.563869 0.905735 O\n0.660244 0.608190 0.195508 O\n0.160244 0.891810 0.804492 O\n0.339756 0.391810 0.804492 O\n0.839756 0.108190 0.195508 O\n0.778404 0.882269 0.370288 O\n0.278404 0.617731 0.629712 O\n0.221596 0.117731 0.629712 O\n0.721596 0.382269 0.370288 O\n0.548335 0.138530 0.442914 O\n0.048335 0.361470 0.557086 O\n0.451665 0.861470 0.557086 O\n0.951665 0.638530 0.442914 O\n0.486005 0.501689 0.340411 O\n0.986005 0.998311 0.659589 O\n0.513995 0.498311 0.659589 O\n0.013995 0.001689 0.340411 O\n",
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{
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"structure_string": "Ga50 N50\n1.0\n13.016208 0.743258 0.676986\n0.782798 13.275872 1.261890\n0.665831 1.250629 13.224799\nGa N\n50 50\ndirect\n0.981076 0.450695 0.323795 Ga\n0.145196 0.680327 0.562638 Ga\n0.476736 0.547683 0.237890 Ga\n0.138566 0.463814 0.927620 Ga\n0.714161 0.198374 0.351622 Ga\n0.399323 0.609943 0.037523 Ga\n0.076523 0.085732 0.512490 Ga\n0.329105 0.578943 0.590048 Ga\n0.064897 0.277231 0.426825 Ga\n0.810202 0.542269 0.798544 Ga\n0.337924 0.459189 0.181311 Ga\n0.374602 0.913000 0.790846 Ga\n0.772225 0.573476 0.984168 Ga\n0.174799 0.873196 0.571643 Ga\n0.169020 0.205785 0.617589 Ga\n0.894068 0.973380 0.627248 Ga\n0.020479 0.569776 0.759553 Ga\n0.638641 0.957283 0.648336 Ga\n0.203400 0.006639 0.691492 Ga\n0.384436 0.784305 0.134847 Ga\n0.819759 0.589694 0.164586 Ga\n0.603781 0.610196 0.881579 Ga\n0.662223 0.822905 0.828728 Ga\n0.270377 0.653640 0.254189 Ga\n0.856025 0.812238 0.525546 Ga\n0.008451 0.394103 0.115567 Ga\n0.883454 0.630706 0.346708 Ga\n0.614895 0.027958 0.447261 Ga\n0.973824 0.217115 0.233325 Ga\n0.082413 0.938550 0.395659 Ga\n0.198506 0.340668 0.265248 Ga\n0.166668 0.404747 0.507831 Ga\n0.195999 0.463004 0.689746 Ga\n0.904346 0.724094 0.844736 Ga\n0.993220 0.770102 0.663221 Ga\n0.103880 0.733095 0.369468 Ga\n0.989233 0.745392 0.140679 Ga\n0.872397 0.850997 0.318931 Ga\n0.613981 0.631421 0.108207 Ga\n0.574224 0.685094 0.305509 Ga\n0.832859 0.022111 0.420803 Ga\n0.981794 0.011872 0.230087 Ga\n0.589862 0.836933 0.082947 Ga\n0.484951 0.789512 0.942278 Ga\n0.147897 0.574746 0.130694 Ga\n0.026178 0.938818 0.753030 Ga\n0.160649 0.137284 0.300841 Ga\n0.395299 0.631849 0.402043 Ga\n0.741111 0.772628 0.221647 Ga\n0.976940 0.593969 0.998237 Ga\n0.491967 0.255641 0.670835 N\n0.965947 0.007426 0.484189 N\n0.635056 0.127426 0.183515 N\n0.176271 0.929275 0.115239 N\n0.846436 0.282219 0.554688 N\n0.357130 0.123682 0.495024 N\n0.587993 0.356882 0.124367 N\n0.419523 0.337854 0.454328 N\n0.070294 0.171193 0.951371 N\n0.963976 0.459283 0.575204 N\n0.373620 0.114471 0.412837 N\n0.424046 0.229635 0.723032 N\n0.651372 0.413127 0.479517 N\n0.642129 0.041804 0.197816 N\n0.802407 0.218253 0.545539 N\n0.417481 0.637543 0.684950 N\n0.267508 0.922851 0.104216 N\n0.707133 0.199968 0.776799 N\n0.210351 0.699591 0.869021 N\n0.824651 0.270621 0.993617 N\n0.474863 0.337156 0.384251 N\n0.603718 0.371264 0.039029 N\n0.433927 0.812537 0.683227 N\n0.681022 0.478589 0.423418 N\n0.090839 0.450235 0.209634 N\n0.824493 0.274022 0.264801 N\n0.830227 0.944055 0.917627 N\n0.794596 0.372349 0.245055 N\n0.863671 0.436315 0.211840 N\n0.671454 0.691380 0.567315 N\n0.658404 0.610501 0.601885 N\n0.548266 0.109275 0.950325 N\n0.028805 0.103653 0.948948 N\n0.298447 0.141991 0.964384 N\n0.996564 0.249929 0.736981 N\n0.823624 0.959513 0.997781 N\n0.923383 0.291972 0.765454 N\n0.434391 0.946302 0.270303 N\n0.083863 0.935124 0.123737 N\n0.290107 0.201414 0.013941 N\n0.208480 0.779457 0.883851 N\n0.897093 0.520517 0.566912 N\n0.787894 0.198842 0.997507 N\n0.759022 0.703507 0.864301 N\n0.527428 0.183886 0.976726 N\n0.772802 0.943232 0.563013 N\n0.709606 0.122471 0.756569 N\n0.456289 0.912922 0.349609 N\n0.984275 0.733662 0.294779 N\n0.423872 0.725600 0.683730 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 3.086499328307249,
"density_atomic": 0.0443984235394014,
"volume": 2252.332223265877,
"volume_molar": 13.56386168679086,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -559.74385407,
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"energy_above_hull": null,
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"energy_uncorrected": -541.69385407,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.489000Z",
"spacegroup": 1
},
{
"id": "mp-1180153",
"created_at": "2022-09-04T14:40:19.798588Z",
"structure_string": "Na1 V3 S2 O14\n1.0\n6.241505 -3.529608 0.000000\n6.241505 3.529608 0.000000\n4.245490 0.000000 5.778437\nNa V S O\n1 3 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.958361 0.041639 V\n0.041639 0.500000 0.958361 V\n0.958361 0.041639 0.500000 V\n0.695573 0.695573 0.695573 S\n0.304427 0.304427 0.304427 S\n0.615011 0.615011 0.615011 O\n0.384989 0.384989 0.384989 O\n0.495104 0.840225 0.845274 O\n0.845274 0.495104 0.840225 O\n0.840225 0.845274 0.495104 O\n0.504896 0.154726 0.159775 O\n0.159775 0.504896 0.154726 O\n0.154726 0.159775 0.504896 O\n0.733202 0.730849 0.105281 O\n0.105281 0.733202 0.730849 O\n0.730849 0.105281 0.733202 O\n0.269151 0.266798 0.894719 O\n0.894719 0.269151 0.266798 O\n0.266798 0.894719 0.269151 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"V",
"S",
"O"
],
"chemical_system": "Na-O-S-V",
"density": 3.0258742294902388,
"density_atomic": 0.0785549975543981,
"volume": 254.59869674300882,
"volume_molar": 7.6661459454947645,
"formula_full": "Na1 V3 S2 O14",
"formula_reduced": "NaV3(SO7)2",
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"energy": -147.65455372,
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"updated_at": "2021-11-28T01:34:52.707000Z",
"spacegroup": 155
},
{
"id": "mp-1195350",
"created_at": "2022-09-04T14:40:19.800327Z",
"structure_string": "Cs8 Cd8 In8 Te24\n1.0\n6.452436 6.453845 0.000000\n-6.452436 6.453845 0.000000\n0.000000 3.216703 24.637782\nCs Cd In Te\n8 8 8 24\ndirect\n0.730771 0.106488 0.076446 Cs\n0.893512 0.269229 0.423554 Cs\n0.269229 0.893512 0.923554 Cs\n0.106488 0.730771 0.576446 Cs\n0.730842 0.605297 0.076423 Cs\n0.394703 0.269158 0.423577 Cs\n0.269158 0.394703 0.923577 Cs\n0.605297 0.730842 0.576423 Cs\n0.939758 0.060242 0.250000 Cd\n0.060242 0.939758 0.750000 Cd\n0.435392 0.564608 0.250000 Cd\n0.564608 0.435392 0.750000 Cd\n0.939681 0.564925 0.249984 Cd\n0.435075 0.060319 0.250016 Cd\n0.060319 0.435075 0.750016 Cd\n0.564925 0.939681 0.749984 Cd\n0.219615 0.844488 0.122407 In\n0.155512 0.780385 0.377593 In\n0.780385 0.155512 0.877593 In\n0.844488 0.219615 0.622407 In\n0.219471 0.344387 0.122493 In\n0.655613 0.780529 0.377507 In\n0.780529 0.655613 0.877507 In\n0.344387 0.219471 0.622493 In\n0.237139 0.111866 0.052499 Te\n0.888134 0.762861 0.447501 Te\n0.762861 0.888134 0.947501 Te\n0.111866 0.237139 0.552499 Te\n0.937830 0.330125 0.179860 Te\n0.669875 0.062170 0.320140 Te\n0.062170 0.669875 0.820140 Te\n0.330125 0.937830 0.679860 Te\n0.236739 0.611903 0.052502 Te\n0.388097 0.763261 0.447498 Te\n0.763261 0.388097 0.947498 Te\n0.611903 0.236739 0.552502 Te\n0.473003 0.830037 0.179523 Te\n0.169963 0.526997 0.320477 Te\n0.526997 0.169963 0.820477 Te\n0.830037 0.473003 0.679523 Te\n0.472441 0.330004 0.179815 Te\n0.669996 0.527559 0.320185 Te\n0.527559 0.669996 0.820185 Te\n0.330004 0.472441 0.679815 Te\n0.937320 0.830282 0.179434 Te\n0.169718 0.062680 0.320566 Te\n0.062680 0.169718 0.820566 Te\n0.830282 0.937320 0.679434 Te\n",
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"elements": [
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"In",
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],
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"density": 4.809675124342979,
"density_atomic": 0.023392002251018604,
"volume": 2051.9833866684003,
"volume_molar": 25.744443316038776,
"formula_full": "Cs8 Cd8 In8 Te24",
"formula_reduced": "CsCdInTe3",
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"spacegroup": 15
},
{
"id": "mp-770073",
"created_at": "2022-09-04T14:40:19.802500Z",
"structure_string": "Eu4 Y8 O16\n1.0\n10.165997 -0.016223 -0.017513\n-0.019288 11.997742 0.017111\n-0.005929 0.004869 3.421861\nEu Y O\n4 8 16\ndirect\n0.244252 0.351340 0.755229 Eu\n0.253141 0.848199 0.247786 Eu\n0.745923 0.149476 0.756033 Eu\n0.754520 0.649983 0.256383 Eu\n0.074977 0.112748 0.749689 Y\n0.078243 0.609400 0.754681 Y\n0.420681 0.109184 0.250726 Y\n0.426597 0.612448 0.248766 Y\n0.573766 0.386618 0.751204 Y\n0.579118 0.889773 0.755348 Y\n0.919374 0.389674 0.253461 Y\n0.925603 0.887525 0.251388 Y\n0.020574 0.717273 0.254415 O\n0.079625 0.922986 0.748766 O\n0.123797 0.476421 0.254288 O\n0.209380 0.177486 0.250402 O\n0.291036 0.673378 0.749786 O\n0.373458 0.976917 0.752939 O\n0.419736 0.422438 0.253477 O\n0.483838 0.214756 0.750836 O\n0.518321 0.783542 0.255134 O\n0.580317 0.576896 0.751430 O\n0.627166 0.021840 0.254929 O\n0.707636 0.324079 0.251182 O\n0.791590 0.823337 0.752706 O\n0.873207 0.522832 0.752643 O\n0.921543 0.076788 0.248841 O\n0.978671 0.282517 0.753042 O\n",
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],
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"volume": 417.3578355313236,
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"formula_full": "Eu4 Y8 O16",
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"formula_anonymous": "AB2C4",
"energy": -275.54240117,
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}
]
}