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{
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{
"id": "mp-1204031",
"created_at": "2022-09-04T14:48:02.982655Z",
"structure_string": "Zn6 Se6 O20\n1.0\n8.200582 0.000000 0.000000\n3.011104 7.774624 0.000000\n3.227921 2.820748 7.693095\nZn Se O\n6 6 20\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.036234 0.660396 0.797706 Zn\n0.963766 0.339604 0.202294 Zn\n0.180465 0.291574 0.571928 Zn\n0.819535 0.708426 0.428072 Zn\n0.342264 0.212889 0.904626 Se\n0.657736 0.787111 0.095374 Se\n0.328614 0.843744 0.680986 Se\n0.671386 0.156256 0.319014 Se\n0.797037 0.424552 0.787776 Se\n0.202963 0.575448 0.212224 Se\n0.364477 0.301033 0.679743 O\n0.635523 0.698967 0.320257 O\n0.256145 0.033725 0.960109 O\n0.743855 0.966275 0.039891 O\n0.161203 0.385744 0.966514 O\n0.838797 0.614256 0.033486 O\n0.292605 0.691739 0.617042 O\n0.707395 0.308261 0.382958 O\n0.136830 0.824920 0.856168 O\n0.863170 0.175080 0.143832 O\n0.270302 0.054327 0.525706 O\n0.729698 0.945673 0.474294 O\n0.957323 0.228615 0.761494 O\n0.042677 0.771385 0.238506 O\n0.688718 0.508719 0.623542 O\n0.311282 0.491281 0.376458 O\n0.941070 0.572200 0.669913 O\n0.058930 0.427800 0.330087 O\n0.838546 0.905731 0.714515 O\n0.161454 0.094269 0.285485 O\n",
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"formula_full": "Zn6 Se6 O20",
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"spacegroup": 2
},
{
"id": "mp-1187329",
"created_at": "2022-09-04T14:48:03.010819Z",
"structure_string": "Tb1 Dy1 Ir2\n1.0\n0.000000 3.435576 3.435576\n3.435576 0.000000 3.435576\n3.435576 3.435576 0.000000\nTb Dy Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"elements": [
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"density": 14.45235407525789,
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"volume": 81.10146070988557,
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"formula_full": "Tb1 Dy1 Ir2",
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"updated_at": "2021-11-28T01:38:20.353000Z",
"spacegroup": 225
},
{
"id": "mp-1094902",
"created_at": "2022-09-04T14:48:03.021985Z",
"structure_string": "Y2 Mg2\n1.0\n2.482806 -4.300345 0.000000\n2.482806 4.300345 0.000000\n0.000000 0.000000 8.076520\nY Mg\n2 2\ndirect\n0.333333 0.666667 0.375221 Y\n0.666667 0.333333 0.875220 Y\n0.333333 0.666667 0.999780 Mg\n0.666667 0.333333 0.499780 Mg\n",
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"elements": [
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],
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"density": 2.180051688610082,
"density_atomic": 0.023193144716116096,
"volume": 172.46475408832944,
"volume_molar": 25.965175631467634,
"formula_full": "Y2 Mg2",
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"energy": -11.25525407,
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"updated_at": "2021-11-28T01:38:22.155000Z",
"spacegroup": 186
},
{
"id": "mp-1198876",
"created_at": "2022-09-04T14:48:03.034491Z",
"structure_string": "K2 Na4 Tb2 Si16 O48\n1.0\n7.120979 12.093066 0.000000\n-7.120979 12.093066 0.000000\n0.000000 0.049841 6.648753\nK Na Tb Si O\n2 4 2 16 48\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.256738 0.743262 0.000000 Na\n0.743262 0.256738 0.000000 Na\n0.891080 0.108920 0.500000 Na\n0.108920 0.891080 0.500000 Na\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.250131 0.523960 0.232967 Si\n0.523960 0.250131 0.232967 Si\n0.749869 0.476040 0.767033 Si\n0.476040 0.749869 0.767033 Si\n0.111898 0.111898 0.399917 Si\n0.888102 0.888102 0.600083 Si\n0.970441 0.250492 0.764976 Si\n0.250492 0.970441 0.764976 Si\n0.029559 0.749508 0.235024 Si\n0.749508 0.029559 0.235024 Si\n0.315652 0.315652 0.985337 Si\n0.684348 0.684348 0.014663 Si\n0.390485 0.390485 0.601284 Si\n0.609515 0.609515 0.398716 Si\n0.182113 0.182113 0.013383 Si\n0.817887 0.817887 0.986617 Si\n0.288328 0.474897 0.458882 O\n0.474897 0.288328 0.458882 O\n0.711672 0.525103 0.541118 O\n0.525103 0.711672 0.541118 O\n0.063266 0.255684 0.910369 O\n0.255684 0.063266 0.910369 O\n0.936734 0.744316 0.089631 O\n0.744316 0.936734 0.089631 O\n0.446910 0.446910 0.723687 O\n0.553090 0.553090 0.276313 O\n0.248416 0.248416 0.985978 O\n0.751584 0.751584 0.014022 O\n0.929847 0.168224 0.848934 O\n0.168224 0.929847 0.848934 O\n0.070153 0.831776 0.151066 O\n0.831776 0.070153 0.151066 O\n0.122897 0.622156 0.249575 O\n0.622156 0.122897 0.249575 O\n0.877103 0.377844 0.750425 O\n0.377844 0.877103 0.750425 O\n0.335880 0.335880 0.753579 O\n0.664120 0.664120 0.246421 O\n0.237062 0.430021 0.101156 O\n0.430021 0.237062 0.101156 O\n0.762938 0.569979 0.898844 O\n0.569979 0.762938 0.898844 O\n0.052636 0.052636 0.289884 O\n0.947364 0.947364 0.710116 O\n0.166296 0.166296 0.250730 O\n0.833704 0.833704 0.749270 O\n0.326853 0.563448 0.124344 O\n0.563448 0.326853 0.124344 O\n0.673147 0.436552 0.875656 O\n0.436552 0.673147 0.875656 O\n0.023478 0.212578 0.539511 O\n0.212578 0.023478 0.539511 O\n0.976522 0.787422 0.460489 O\n0.787422 0.976522 0.460489 O\n0.228758 0.705788 0.616589 O\n0.705788 0.228758 0.616589 O\n0.771242 0.294212 0.383411 O\n0.294212 0.771242 0.383411 O\n0.029989 0.510119 0.553073 O\n0.510119 0.029989 0.553073 O\n0.970011 0.489881 0.446927 O\n0.489881 0.970011 0.446927 O\n0.311018 0.688982 0.500000 O\n0.688982 0.311018 0.500000 O\n",
"nsites": 72,
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"elements": [
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"O"
],
"chemical_system": "K-Na-O-Si-Tb",
"density": 2.4729490775636815,
"density_atomic": 0.0628761835870375,
"volume": 1145.1076686347014,
"volume_molar": 9.577777174824456,
"formula_full": "K2 Na4 Tb2 Si16 O48",
"formula_reduced": "KNa2Tb(SiO3)8",
"formula_anonymous": "ABC2D8E24",
"energy": -509.45244768,
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"updated_at": "2021-11-28T01:38:21.204000Z",
"spacegroup": 12
},
{
"id": "mp-1097041",
"created_at": "2022-09-04T14:48:03.036889Z",
"structure_string": "Ir4 O12\n1.0\n3.567058 -3.647452 0.000000\n3.567058 3.647452 0.000000\n0.000000 0.000000 7.341321\nIr O\n4 12\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.329141 0.329141 0.500000 O\n0.670859 0.670859 0.000000 O\n0.670859 0.670859 0.500000 O\n0.329141 0.329141 0.000000 O\n0.171579 0.828421 0.073701 O\n0.828421 0.171579 0.926299 O\n0.828421 0.171579 0.573701 O\n0.171579 0.828421 0.426299 O\n0.051870 0.597993 0.750000 O\n0.402007 0.948130 0.750000 O\n0.948130 0.402007 0.250000 O\n0.597993 0.051870 0.250000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ir-O",
"density": 8.352290813421813,
"density_atomic": 0.08375601704515485,
"volume": 191.03105143328415,
"volume_molar": 7.190099257887731,
"formula_full": "Ir4 O12",
"formula_reduced": "IrO3",
"formula_anonymous": "AB3",
"energy": -110.44442986,
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"updated_at": "2021-11-28T01:38:25.790000Z",
"spacegroup": 63
},
{
"id": "mp-1198443",
"created_at": "2022-09-04T14:48:03.051778Z",
"structure_string": "Na8 Al12 P12 H8 O56\n1.0\n8.567035 0.000000 0.000000\n0.000000 8.571528 0.000000\n0.000000 0.000000 14.460111\nNa Al P H O\n8 12 12 8 56\ndirect\n0.771943 0.988539 0.786088 Na\n0.728057 0.011461 0.286088 Na\n0.228057 0.488539 0.713912 Na\n0.271943 0.511461 0.213912 Na\n0.247224 0.530203 0.460716 Na\n0.252776 0.469797 0.960716 Na\n0.752776 0.030203 0.039284 Na\n0.747224 0.969797 0.539284 Na\n0.132203 0.095420 0.708458 Al\n0.367797 0.904580 0.208458 Al\n0.867797 0.595420 0.791542 Al\n0.632203 0.404580 0.291542 Al\n0.367361 0.884782 0.551664 Al\n0.132639 0.115218 0.051664 Al\n0.632639 0.384782 0.948336 Al\n0.867361 0.615218 0.448336 Al\n0.639296 0.358151 0.636454 Al\n0.860704 0.641849 0.136454 Al\n0.360704 0.858151 0.863546 Al\n0.139296 0.141849 0.363546 Al\n0.464540 0.212397 0.457720 P\n0.035460 0.787603 0.957720 P\n0.535460 0.712397 0.042280 P\n0.964540 0.287603 0.542280 P\n0.026230 0.778364 0.622400 P\n0.473770 0.221636 0.122400 P\n0.973770 0.278364 0.877600 P\n0.526230 0.721636 0.377600 P\n0.547425 0.698632 0.704538 P\n0.952575 0.301368 0.204538 P\n0.452575 0.198632 0.795462 P\n0.047425 0.801368 0.295462 P\n0.333888 0.139823 0.605106 H\n0.166112 0.860177 0.105106 H\n0.666112 0.639823 0.894894 H\n0.833888 0.360177 0.394894 H\n0.888437 0.367964 0.702172 H\n0.611563 0.632036 0.202172 H\n0.111563 0.867964 0.797828 H\n0.388437 0.132036 0.297828 H\n0.567983 0.233813 0.371120 O\n0.932017 0.766187 0.871120 O\n0.432017 0.733813 0.128880 O\n0.067983 0.266187 0.628880 O\n0.712094 0.731796 0.742485 O\n0.787906 0.268204 0.242485 O\n0.287906 0.231796 0.757515 O\n0.212094 0.768204 0.257515 O\n0.275161 0.044018 0.614255 O\n0.224839 0.955982 0.114255 O\n0.724839 0.544018 0.885745 O\n0.775161 0.455982 0.385745 O\n0.799972 0.439080 0.708015 O\n0.700028 0.560920 0.208015 O\n0.200028 0.939080 0.791985 O\n0.299972 0.060920 0.291985 O\n0.988317 0.946273 0.657529 O\n0.511683 0.053727 0.157529 O\n0.011683 0.446273 0.842471 O\n0.488317 0.553727 0.342471 O\n0.519113 0.824569 0.629787 O\n0.980887 0.175431 0.129787 O\n0.480887 0.324569 0.870213 O\n0.019113 0.675431 0.370213 O\n0.899868 0.744399 0.548185 O\n0.600132 0.255601 0.048185 O\n0.100132 0.244399 0.951815 O\n0.399868 0.755601 0.451815 O\n0.979486 0.161411 0.796115 O\n0.520514 0.838589 0.296115 O\n0.020514 0.661411 0.703885 O\n0.479486 0.338589 0.203885 O\n0.191716 0.762382 0.578844 O\n0.308284 0.237618 0.078844 O\n0.808284 0.262382 0.921156 O\n0.691716 0.737618 0.421156 O\n0.987239 0.459215 0.510093 O\n0.512761 0.540785 0.010093 O\n0.012761 0.959215 0.989907 O\n0.487239 0.040785 0.489907 O\n0.499104 0.326049 0.538433 O\n0.000896 0.673951 0.038433 O\n0.500896 0.826049 0.961567 O\n0.999104 0.173951 0.461567 O\n0.290504 0.246481 0.432274 O\n0.209496 0.753519 0.932274 O\n0.709496 0.746481 0.067726 O\n0.790504 0.253519 0.567726 O\n0.524637 0.534729 0.661856 O\n0.975363 0.465271 0.161856 O\n0.475363 0.034729 0.838144 O\n0.024637 0.965271 0.338144 O\n0.424302 0.708681 0.783160 O\n0.075698 0.291319 0.283160 O\n0.575698 0.208681 0.716840 O\n0.924302 0.791319 0.216840 O\n",
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"formula_full": "Na8 Al12 P12 H8 O56",
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{
"id": "mp-1030961",
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"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.652598 -2.862384 0.000000\n1.652598 2.862384 0.000000\n0.000000 0.000000 38.985482\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.000000 0.000000 0.331486 Te\n0.000000 0.000000 0.233454 Te\n0.000000 0.000000 0.092904 Mo\n0.000000 0.000000 0.470034 Mo\n0.333333 0.666667 0.282455 Mo\n0.333333 0.666667 0.657516 W\n0.333333 0.666667 0.049827 Se\n0.333333 0.666667 0.136000 Se\n0.000000 0.000000 0.696878 S\n0.333333 0.666667 0.430849 S\n0.333333 0.666667 0.509181 S\n0.000000 0.000000 0.618163 S\n",
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{
"id": "mp-1074665",
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"structure_string": "Mg8 Si4\n1.0\n5.630926 0.000000 0.000000\n2.347529 6.638139 0.000000\n2.658710 1.421220 6.760106\nMg Si\n8 4\ndirect\n0.521106 0.190225 0.266282 Mg\n0.503925 0.256845 0.652009 Mg\n0.012117 0.417853 0.053523 Mg\n0.552434 0.499327 0.900716 Mg\n0.989883 0.500590 0.472305 Mg\n0.022443 0.010356 0.416030 Mg\n0.515019 0.669325 0.271821 Mg\n0.009008 0.073417 0.847177 Mg\n0.741542 0.818870 0.835234 Si\n0.363816 0.043936 0.040332 Si\n0.215478 0.664426 0.676506 Si\n0.553338 0.854719 0.568533 Si\n",
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{
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n2.083605 2.715365 -3.999236\n1.970965 -7.762171 -4.052141\n-6.037508 -0.045045 0.032791\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.406304 0.034099 0.675527 Li\n0.593688 0.965899 0.324465 Li\n0.902577 0.532716 0.669361 Li\n0.097450 0.467264 0.330653 Li\n0.958161 0.208489 0.769356 Mn\n0.041861 0.791536 0.230703 Mn\n0.449946 0.708552 0.762872 Fe\n0.550273 0.291516 0.237185 Fe\n0.445027 0.368514 0.740288 B\n0.554938 0.631488 0.259695 B\n0.060140 0.134505 0.262070 B\n0.939823 0.865492 0.737897 B\n0.381034 0.246527 0.828323 O\n0.618995 0.753464 0.171680 O\n0.276503 0.485437 0.706590 O\n0.723445 0.514559 0.293448 O\n0.174991 0.862939 0.684886 O\n0.824953 0.137004 0.315068 O\n0.671412 0.365450 0.675998 O\n0.328553 0.634571 0.323983 O\n0.868365 0.743751 0.821393 O\n0.131576 0.256230 0.178565 O\n0.225494 0.016530 0.299418 O\n0.774491 0.983468 0.700575 O\n",
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"elements": [
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],
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"volume": 253.12073750722973,
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"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
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"updated_at": "2021-11-28T01:38:24.988000Z",
"spacegroup": 2
},
{
"id": "mp-1222048",
"created_at": "2022-09-04T14:48:03.022050Z",
"structure_string": "Mg1 Fe1 C2 O6\n1.0\n-2.368313 -4.076102 -0.011040\n4.746586 -0.005712 0.012850\n2.385440 1.362500 5.147092\nMg Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.499999 0.500001 Fe\n0.251140 0.749180 0.754300 C\n0.748860 0.250820 0.245699 C\n0.243427 0.018241 0.754802 O\n0.530310 0.756592 0.755334 O\n0.978093 0.471317 0.753393 O\n0.469690 0.243409 0.244665 O\n0.021907 0.528683 0.246607 O\n0.756572 0.981759 0.245198 O\n",
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],
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"density": 3.340623871623207,
"density_atomic": 0.1005042129057889,
"volume": 99.49831664642602,
"volume_molar": 5.991928682278287,
"formula_full": "Mg1 Fe1 C2 O6",
"formula_reduced": "MgFe(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "mp-1311233",
"created_at": "2022-09-04T14:48:03.038891Z",
"structure_string": "Ba4 Y2 Tl2 Co4 O14\n1.0\n-3.973730 3.968323 0.005407\n-3.971759 -3.965562 -0.004712\n0.006306 -3.957494 12.525664\nBa Y Tl Co O\n4 2 2 4 14\ndirect\n0.607728 0.892484 0.209675 Ba\n0.100800 0.391929 0.207315 Ba\n0.892620 0.602434 0.790195 Ba\n0.399047 0.101092 0.792732 Ba\n0.751089 0.747369 0.500108 Y\n0.249473 0.246010 0.499980 Y\n0.461121 0.465839 0.999957 Tl\n0.039241 0.963532 0.000004 Tl\n0.683337 0.314259 0.367229 Co\n0.817073 0.179759 0.634480 Co\n0.183659 0.812860 0.366916 Co\n0.317201 0.680365 0.631770 Co\n0.437763 0.055212 0.000785 O\n0.058060 0.554364 0.999226 O\n0.594976 0.421420 0.170598 O\n0.074161 0.918218 0.171269 O\n0.425155 0.590790 0.829630 O\n0.903451 0.091802 0.828345 O\n0.942480 0.055189 0.386397 O\n0.440167 0.554296 0.384923 O\n0.944568 0.552012 0.387181 O\n0.440284 0.056986 0.383721 O\n0.061803 0.436936 0.615944 O\n0.556842 0.939538 0.612483 O\n0.060187 0.938444 0.615579 O\n0.557719 0.436858 0.613565 O\n",
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"density": 6.708474724065236,
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"volume_molar": 9.148076730035648,
"formula_full": "Ba4 Y2 Tl2 Co4 O14",
"formula_reduced": "Ba2YTlCo2O7",
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"energy": -181.80041221,
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"updated_at": "2021-11-28T01:38:23.876000Z",
"spacegroup": 46
},
{
"id": "mp-1213088",
"created_at": "2022-09-04T14:48:03.062471Z",
"structure_string": "Er6 Ga6 O18\n1.0\n3.037253 -5.260677 0.000000\n3.037253 5.260677 0.000000\n0.000000 0.000000 11.669012\nEr Ga O\n6 6 18\ndirect\n0.666667 0.333333 0.960341 Er\n0.333333 0.666667 0.460341 Er\n0.666667 0.333333 0.460341 Er\n0.333333 0.666667 0.960341 Er\n0.000000 0.000000 0.001120 Er\n0.000000 0.000000 0.501120 Er\n0.665741 0.665741 0.727020 Ga\n0.000000 0.334259 0.727020 Ga\n0.334259 0.334259 0.227020 Ga\n0.000000 0.665741 0.227020 Ga\n0.334259 0.000000 0.727020 Ga\n0.665741 0.000000 0.227020 Ga\n0.691415 0.691415 0.890843 O\n0.000000 0.308585 0.890843 O\n0.308585 0.308585 0.390843 O\n0.000000 0.691415 0.390843 O\n0.308585 0.000000 0.890843 O\n0.691415 0.000000 0.390843 O\n0.642836 0.642836 0.564335 O\n0.000000 0.357164 0.564335 O\n0.357164 0.357164 0.064335 O\n0.000000 0.642836 0.064335 O\n0.357164 0.000000 0.564335 O\n0.642836 0.000000 0.064335 O\n0.000000 0.000000 0.704389 O\n0.000000 0.000000 0.204389 O\n0.666667 0.333333 0.746552 O\n0.333333 0.666667 0.246552 O\n0.666667 0.333333 0.246552 O\n0.333333 0.666667 0.746552 O\n",
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],
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"density": 7.614271277016515,
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"volume": 372.89511084472605,
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"formula_full": "Er6 Ga6 O18",
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}
]
}