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{
"id": "jvasp-25781",
"created_at": "2022-09-04T14:38:14.548804Z",
"updated_at": "2022-09-04T14:38:14.548821Z",
"structure_string": "Ba6 Lu2 Ir4 O18\n1.0\n2.944247 -5.099584 -0.000000\n2.944247 5.099584 -0.000000\n-0.000000 0.000000 14.537173\nBa Lu Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.090890 Ba\n0.666667 0.333334 0.590890 Ba\n0.333334 0.666667 0.409110 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333334 0.909110 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333334 0.666667 0.837163 Ir\n0.666667 0.333334 0.162837 Ir\n0.666667 0.333334 0.337163 Ir\n0.333334 0.666667 0.662837 Ir\n0.507707 0.492294 0.250000 O\n0.652070 0.826036 0.584825 O\n0.826036 0.652070 0.415175 O\n0.173965 0.347931 0.584825 O\n0.015413 0.507706 0.750000 O\n0.173966 0.826035 0.915175 O\n0.492294 0.507707 0.750000 O\n0.347931 0.173965 0.084825 O\n0.652070 0.826036 0.915175 O\n0.173965 0.347931 0.915175 O\n0.492295 0.984588 0.750000 O\n0.347931 0.173965 0.415175 O\n0.984588 0.492295 0.250000 O\n0.826036 0.652070 0.084825 O\n0.826035 0.173966 0.084825 O\n0.826035 0.173966 0.415175 O\n0.173966 0.826035 0.584825 O\n0.507706 0.015413 0.250000 O\n",
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"formula_full": "Ba6 Lu2 Ir4 O18",
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{
"id": "jvasp-117340",
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"structure_string": "La6 Mg23 P1\n1.0\n8.898631 0.000000 5.137627\n2.966210 8.389710 5.137627\n-0.000000 -0.000000 10.275254\nLa Mg P\n6 23 1\ndirect\n0.797528 0.797528 0.202473 La\n0.202472 0.797528 0.202473 La\n0.797528 0.202472 0.202473 La\n0.202472 0.202472 0.797528 La\n0.797528 0.202472 0.797528 La\n0.202472 0.797528 0.797528 La\n0.378318 0.865046 0.378318 Mg\n0.865046 0.378318 0.378318 Mg\n0.378318 0.378318 0.378318 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.378318 0.378318 0.865046 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.621682 0.621682 0.621682 Mg\n0.621682 0.621682 0.134955 Mg\n0.621682 0.134954 0.621682 Mg\n0.500000 0.500000 0.500000 Mg\n0.171552 0.171552 0.171552 Mg\n0.485343 0.171552 0.171552 Mg\n0.171552 0.485343 0.171552 Mg\n0.171552 0.171552 0.485343 Mg\n0.828448 0.828448 0.828448 Mg\n0.514657 0.828448 0.828448 Mg\n0.828448 0.514657 0.828448 Mg\n0.828448 0.828448 0.514657 Mg\n0.134954 0.621682 0.621682 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 30,
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],
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"volume": 767.1189544401334,
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"spacegroup": 225
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{
"id": "jvasp-117292",
"created_at": "2022-09-04T14:38:26.249545Z",
"updated_at": "2022-09-04T14:38:26.249568Z",
"structure_string": "Li6 Co6 Ni2 O16\n1.0\n5.609169 0.000124 -0.000218\n2.804581 4.857809 0.000291\n0.000405 -0.000640 9.072579\nLi Co Ni O\n6 6 2 16\ndirect\n0.168939 0.169030 0.447377 Li\n0.168967 0.661983 0.447372 Li\n0.661803 0.169103 0.447364 Li\n0.338165 0.830924 0.947364 Li\n0.831028 0.337978 0.947376 Li\n0.830992 0.830968 0.947374 Li\n0.831471 0.831526 0.214268 Co\n0.336958 0.831528 0.214266 Co\n0.831471 0.337016 0.214269 Co\n0.168489 0.663027 0.714267 Co\n0.168489 0.168518 0.714269 Co\n0.663004 0.168515 0.714265 Co\n0.333319 0.333353 0.991852 Ni\n0.666639 0.666692 0.491854 Ni\n0.314782 0.842628 0.594140 O\n0.842580 0.314831 0.594137 O\n0.516741 0.966456 0.340640 O\n0.666641 0.666692 0.103118 O\n0.516743 0.516810 0.340631 O\n0.685179 0.157420 0.094140 O\n0.483222 0.483229 0.840631 O\n-0.000043 0.000025 0.320607 O\n0.333319 0.333359 0.603118 O\n0.000003 0.000011 0.820607 O\n0.157381 0.685214 0.094136 O\n0.033556 0.483236 0.840635 O\n0.157380 0.157422 0.094139 O\n0.966405 0.516800 0.340634 O\n0.483216 0.033589 0.840642 O\n0.842580 0.842625 0.594139 O\n",
"nsites": 30,
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"elements": [
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"formula_full": "Li6 Co6 Ni2 O16",
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{
"id": "jvasp-117362",
"created_at": "2022-09-04T14:38:26.328437Z",
"updated_at": "2022-09-04T14:38:26.328460Z",
"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
"nsites": 30,
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"elements": [
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"Nd",
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"density_atomic": 0.06462766402405289,
"volume": 464.19749890441204,
"volume_molar": 9.318208929474384,
"formula_full": "Ba6 Nd2 Ir4 O18",
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{
"id": "jvasp-97993",
"created_at": "2022-09-04T14:38:14.704549Z",
"updated_at": "2022-09-04T14:38:14.704571Z",
"structure_string": "Ba6 Mg2 Sb4 O18\n1.0\n5.899425 -0.000000 0.000000\n-2.949713 5.109052 -0.000000\n-0.000000 -0.000000 14.578408\nBa Mg Sb O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666666 0.910867 Ba\n0.666667 0.333333 0.410867 Ba\n0.666667 0.333333 0.089133 Ba\n0.333334 0.666666 0.589133 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666666 0.349156 Sb\n0.666667 0.333333 0.849156 Sb\n0.333334 0.666666 0.150844 Sb\n0.666667 0.333333 0.650844 Sb\n0.517015 0.034029 0.750000 O\n0.482986 0.517014 0.250000 O\n0.034029 0.517014 0.250000 O\n0.168081 0.831919 0.083277 O\n0.482986 0.965971 0.250000 O\n0.168081 0.336162 0.416723 O\n0.831920 0.168081 0.916723 O\n0.336162 0.168081 0.916723 O\n0.663839 0.831919 0.416723 O\n0.168081 0.831919 0.416723 O\n0.831920 0.663838 0.583277 O\n0.831920 0.168081 0.583277 O\n0.831920 0.663838 0.916723 O\n0.336162 0.168081 0.583277 O\n0.663839 0.831919 0.083277 O\n0.168081 0.336162 0.083277 O\n0.517015 0.482986 0.750000 O\n0.965972 0.482986 0.750000 O\n",
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"formula_full": "Ba6 Mg2 Sb4 O18",
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{
"id": "jvasp-99358",
"created_at": "2022-09-04T14:36:07.513679Z",
"updated_at": "2022-09-04T14:36:07.513705Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
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"formula_full": "Mg2 Ti4 P4 O20",
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{
"id": "jvasp-88005",
"created_at": "2022-09-04T14:36:03.803677Z",
"updated_at": "2022-09-04T14:36:03.803716Z",
"structure_string": "Ba2 Ni18 P10\n1.0\n6.556142 0.000000 0.000000\n-3.278071 5.677786 -0.000000\n-0.000000 0.000000 10.945241\nBa Ni P\n2 18 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.464463 0.535537 0.607279 Ni\n0.535537 0.464463 0.107279 Ni\n0.535537 0.071074 0.392721 Ni\n0.464463 0.535537 0.892721 Ni\n0.071074 0.535537 0.892721 Ni\n0.928926 0.464463 0.392721 Ni\n0.535537 0.464463 0.392721 Ni\n0.464463 0.928927 0.607279 Ni\n0.797303 0.594607 0.750000 Ni\n0.202697 0.797304 0.250000 Ni\n0.594607 0.797304 0.250000 Ni\n0.405393 0.202697 0.750000 Ni\n0.797303 0.202697 0.750000 Ni\n0.202697 0.405393 0.250000 Ni\n0.535537 0.071074 0.107279 Ni\n0.928926 0.464463 0.107279 Ni\n0.464463 0.928927 0.892721 Ni\n0.071074 0.535537 0.607279 Ni\n0.649708 0.824855 0.750000 P\n0.350292 0.175146 0.250000 P\n0.333333 0.666668 0.060948 P\n0.666667 0.333333 0.560948 P\n0.666667 0.333333 0.939052 P\n0.333333 0.666668 0.439052 P\n0.824854 0.649709 0.250000 P\n0.175146 0.824855 0.750000 P\n0.824854 0.175146 0.250000 P\n0.175146 0.350292 0.750000 P\n",
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{
"id": "jvasp-96598",
"created_at": "2022-09-04T14:36:03.477371Z",
"updated_at": "2022-09-04T14:36:03.477390Z",
"structure_string": "Rb6 Mg6 Cl18\n1.0\n7.072239 -0.000000 -0.000000\n-3.536119 6.124739 0.000000\n0.000000 0.000000 17.574925\nRb Mg Cl\n6 6 18\ndirect\n0.666667 0.333333 0.587339 Rb\n0.666667 0.333333 0.912661 Rb\n0.333333 0.666667 0.412661 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.087339 Rb\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.160697 Mg\n0.333333 0.666667 0.839302 Mg\n0.666667 0.333333 0.339302 Mg\n0.333333 0.666667 0.660697 Mg\n0.000000 0.000000 0.500000 Mg\n0.834000 0.667999 0.081876 Cl\n0.987592 0.493795 0.250000 Cl\n0.834000 0.667999 0.418124 Cl\n0.493795 0.987592 0.750000 Cl\n0.667999 0.834000 0.581876 Cl\n0.166000 0.834000 0.918124 Cl\n0.166000 0.332001 0.918124 Cl\n0.166000 0.834000 0.581876 Cl\n0.332001 0.166000 0.418124 Cl\n0.332001 0.166000 0.081876 Cl\n0.834000 0.166000 0.081876 Cl\n0.667999 0.834000 0.918124 Cl\n0.506205 0.493795 0.250000 Cl\n0.493795 0.506205 0.750000 Cl\n0.506205 0.012409 0.250000 Cl\n0.834000 0.166000 0.418124 Cl\n0.166000 0.332001 0.581876 Cl\n0.012409 0.506205 0.750000 Cl\n",
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{
"id": "jvasp-97634",
"created_at": "2022-09-04T14:35:58.668005Z",
"updated_at": "2022-09-04T14:35:58.668054Z",
"structure_string": "Ta2 P8 S10 Cl10\n1.0\n6.274399 -0.057617 -1.518116\n-3.319035 9.414212 -1.309117\n0.002158 0.055605 12.720143\nTa P S Cl\n2 8 10 10\ndirect\n0.384738 0.262125 0.149340 Ta\n0.615262 0.737874 0.850659 Ta\n0.073287 0.420856 0.690871 P\n0.956529 0.896834 0.254914 P\n0.926712 0.579143 0.309128 P\n0.751415 0.683212 0.411532 P\n0.043470 0.103165 0.745085 P\n0.120366 0.816259 0.512522 P\n0.248584 0.316787 0.588467 P\n0.879633 0.183740 0.487477 P\n0.659115 0.816430 0.311516 S\n0.989385 0.697819 0.187523 S\n0.214211 0.636073 0.447255 S\n0.830310 0.369608 0.246156 S\n0.010615 0.302180 0.812476 S\n0.785788 0.363926 0.552744 S\n0.207231 0.971533 0.413960 S\n0.169689 0.630391 0.753843 S\n0.340885 0.183569 0.688483 S\n0.792768 0.028466 0.586039 S\n0.521924 0.785556 0.014387 Cl\n0.478075 0.214443 -0.014388 Cl\n0.386440 0.487596 0.124423 Cl\n0.613560 0.512403 0.875576 Cl\n0.458007 0.056639 0.195143 Cl\n0.651056 0.683033 0.669134 Cl\n0.541992 0.943360 0.804856 Cl\n0.999261 0.845657 0.928846 Cl\n0.000738 0.154342 0.071153 Cl\n0.348944 0.316966 0.330865 Cl\n",
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{
"id": "jvasp-97638",
"created_at": "2022-09-04T14:36:07.788844Z",
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"structure_string": "Ba6 Er2 Mn4 O18\n1.0\n5.817091 -0.000000 0.000000\n-2.908545 5.037659 0.000000\n0.000000 0.000000 14.240759\nBa Er Mn O\n6 2 4 18\ndirect\n0.333296 0.666593 0.091331 Ba\n0.333356 0.666714 0.397160 Ba\n0.666703 0.333407 0.591331 Ba\n0.000012 0.000023 0.744256 Ba\n-0.000012 -0.000023 0.244256 Ba\n0.666643 0.333286 0.897160 Ba\n0.999965 0.999932 0.994259 Er\n0.000034 0.000068 0.494259 Er\n0.333368 0.666735 0.652523 Mn\n0.666685 0.333372 0.335999 Mn\n0.333314 0.666628 0.835999 Mn\n0.666632 0.333265 0.152523 Mn\n0.643443 0.821792 0.583344 O\n0.178353 0.356705 0.583319 O\n0.356557 0.178209 0.083344 O\n0.178347 0.821792 0.583344 O\n0.477931 0.955863 0.744277 O\n0.643357 0.821628 0.905196 O\n0.821653 0.178209 0.083344 O\n0.821646 0.643295 0.083319 O\n0.821730 0.178372 0.405196 O\n0.477925 0.522085 0.744256 O\n0.178270 0.821628 0.905196 O\n0.356642 0.178372 0.405196 O\n0.955840 0.477915 0.244256 O\n0.522068 0.044137 0.244277 O\n0.178271 0.356542 0.905186 O\n0.821728 0.643458 0.405186 O\n0.044159 0.522085 0.744256 O\n0.522074 0.477915 0.244256 O\n",
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],
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"density_atomic": 0.07188751867782577,
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"volume_molar": 8.377171546272292,
"formula_full": "Ba6 Er2 Mn4 O18",
"formula_reduced": "Ba3ErMn2O9",
"formula_anonymous": "AB2C3D9",
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{
"id": "jvasp-97383",
"created_at": "2022-09-04T14:35:55.253892Z",
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"structure_string": "Ba6 Ir6 O18\n1.0\n5.773806 0.010566 -0.079714\n-2.868772 5.010698 -0.079714\n-0.028128 -0.048618 14.601136\nBa Ir O\n6 6 18\ndirect\n0.655668 0.324239 0.404100 Ba\n0.675763 0.344333 0.095901 Ba\n0.344333 0.675762 0.595901 Ba\n0.324239 0.655667 0.904100 Ba\n0.002552 0.997449 0.250000 Ba\n0.997449 0.002552 0.750001 Ba\n0.675759 0.345168 0.653475 Ir\n0.324242 0.654833 0.346526 Ir\n0.345168 0.675759 0.153475 Ir\n-0.000000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.654833 0.324242 0.846526 Ir\n0.040159 0.512351 0.241948 O\n0.487651 0.959842 0.258053 O\n0.959843 0.487650 0.758053 O\n0.110158 0.291776 0.407483 O\n0.513247 0.486754 0.750000 O\n0.814958 0.620797 0.946478 O\n0.379204 0.185043 0.553523 O\n0.185044 0.379204 0.053523 O\n0.620797 0.814958 0.446477 O\n0.899460 0.199936 0.592858 O\n0.800065 0.100542 0.907143 O\n0.100542 0.800065 0.407143 O\n0.199936 0.899459 0.092858 O\n0.291776 0.110158 0.907483 O\n0.889843 0.708224 0.592518 O\n0.708225 0.889843 0.092518 O\n0.486754 0.513247 0.250000 O\n0.512351 0.040159 0.741948 O\n",
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"volume": 422.82039440637715,
"volume_molar": 8.487613104379733,
"formula_full": "Ba6 Ir6 O18",
"formula_reduced": "BaIrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
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{
"id": "jvasp-87336",
"created_at": "2022-09-04T14:36:03.502227Z",
"updated_at": "2022-09-04T14:36:03.502259Z",
"structure_string": "Fe12 O18\n1.0\n4.764310 0.000000 0.000000\n-2.382155 4.126013 -0.000000\n0.000000 0.000000 13.302265\nFe O\n12 18\ndirect\n0.000000 0.000000 0.346077 Fe\n0.333333 0.666666 0.512744 Fe\n0.333333 0.666666 0.820589 Fe\n0.333333 0.666666 0.012744 Fe\n0.666667 0.333333 0.179410 Fe\n0.666667 0.333333 0.487255 Fe\n0.333333 0.666666 0.320589 Fe\n0.666667 0.333333 0.679410 Fe\n0.000000 0.000000 0.846077 Fe\n0.000000 0.000000 0.153923 Fe\n0.000000 0.000000 0.653922 Fe\n0.666667 0.333333 0.987255 Fe\n0.666667 0.020083 0.083333 O\n0.333333 0.353416 0.416667 O\n0.333334 0.979917 0.916667 O\n0.020083 0.666666 0.416667 O\n0.646584 0.666666 0.916667 O\n0.979918 0.646583 0.083333 O\n0.353417 0.020083 0.583333 O\n0.666667 0.646583 0.583333 O\n0.000000 0.313250 0.250000 O\n0.979918 0.333333 0.583333 O\n0.313251 0.313250 0.750000 O\n0.686750 0.686749 0.250000 O\n0.000000 0.686749 0.750000 O\n0.020083 0.353416 0.916667 O\n0.686750 0.000000 0.750000 O\n0.313250 0.000000 0.250000 O\n0.353417 0.333333 0.083333 O\n0.646584 0.979917 0.416667 O\n",
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"formula_full": "Fe12 O18",
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}
]
}