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{
"id": "mp-1234353",
"created_at": "2022-09-04T14:47:15.199170Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.227018 3.527597 4.985215\n5.748681 -1.987424 6.216155\n3.739384 1.542964 -6.020746\nMg Al H O\n1 4 12 12\ndirect\n0.429575 0.689156 0.696103 Mg\n0.507729 0.831895 0.317789 Al\n0.510863 0.092790 0.698144 Al\n0.984566 0.692523 0.623226 Al\n0.051676 0.284603 0.402122 Al\n0.993656 0.978082 0.599042 H\n0.840644 0.780748 0.036355 H\n0.572483 0.446705 0.813251 H\n0.439290 0.526191 0.114619 H\n0.930712 0.712765 0.246585 H\n0.891435 0.404238 0.591098 H\n0.310666 0.065404 0.211518 H\n0.739496 0.880124 0.835553 H\n0.508959 0.933065 0.038232 H\n0.511657 0.175766 0.032149 H\n0.991061 0.309330 0.021624 H\n0.980052 0.733473 0.987137 H\n0.925578 0.915082 0.639833 O\n0.209344 0.140116 0.550986 O\n0.391908 0.448316 0.621302 O\n0.577485 0.620007 0.325784 O\n0.005481 0.651728 0.376500 O\n0.997278 0.448398 0.574515 O\n0.480197 0.058448 0.403165 O\n0.546574 0.874379 0.634196 O\n0.429873 0.814522 0.991904 O\n0.643817 0.118921 0.072903 O\n0.880663 0.258104 0.027820 O\n0.100966 0.716901 0.968013 O\n",
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"spacegroup": 1
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{
"id": "mp-768350",
"created_at": "2022-09-04T14:47:14.956299Z",
"structure_string": "Ba8 Y4 F28\n1.0\n12.156608 0.000000 0.000000\n0.000000 5.978004 0.000000\n0.000000 0.059540 10.045619\nBa Y F\n8 4 28\ndirect\n0.472820 0.260032 0.716490 Ba\n0.851230 0.276928 0.606609 Ba\n0.226862 0.258428 0.112204 Ba\n0.612267 0.265148 0.203415 Ba\n0.112267 0.734852 0.796585 Ba\n0.726862 0.741572 0.887796 Ba\n0.351230 0.723072 0.393391 Ba\n0.972820 0.739968 0.283510 Ba\n0.149851 0.210047 0.533414 Y\n0.928350 0.229999 0.023864 Y\n0.428350 0.770001 0.976136 Y\n0.649851 0.789953 0.466586 Y\n0.319924 0.035771 0.891736 F\n0.560795 0.029513 0.983334 F\n0.504925 0.006243 0.503626 F\n0.853491 0.097708 0.844760 F\n0.743024 0.083032 0.392398 F\n0.223601 0.089692 0.351934 F\n0.081794 0.187208 0.737590 F\n0.992157 0.228858 0.230536 F\n0.670453 0.420610 0.714354 F\n0.410259 0.424879 0.204427 F\n0.291662 0.420359 0.588582 F\n0.298740 0.537802 0.912599 F\n0.037518 0.498277 0.525090 F\n0.557227 0.515436 0.990697 F\n0.057227 0.484564 0.009303 F\n0.537518 0.501723 0.474910 F\n0.798740 0.462198 0.087401 F\n0.791662 0.579641 0.411418 F\n0.910259 0.575121 0.795573 F\n0.170453 0.579390 0.285646 F\n0.492157 0.771142 0.769464 F\n0.581794 0.812792 0.262410 F\n0.723601 0.910308 0.648066 F\n0.243024 0.916968 0.607602 F\n0.353491 0.902292 0.155240 F\n0.004925 0.993757 0.496374 F\n0.060795 0.970487 0.016666 F\n0.819924 0.964229 0.108264 F\n",
"nsites": 40,
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"elements": [
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"Y",
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"density_atomic": 0.05479168729725744,
"volume": 730.0377479341136,
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"formula_full": "Ba8 Y4 F28",
"formula_reduced": "Ba2YF7",
"formula_anonymous": "AB2C7",
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"updated_at": "2021-11-28T01:38:02.203000Z",
"spacegroup": 4
},
{
"id": "mp-1035030",
"created_at": "2022-09-04T14:47:17.154827Z",
"structure_string": "Na1 La1 Mg14 O16\n1.0\n8.743091 0.000000 0.000000\n0.000000 8.743091 0.000000\n0.000000 -0.000000 4.412928\nNa La Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.269456 0.500000 Mg\n0.000000 0.730544 0.500000 Mg\n0.500000 0.256484 0.500000 Mg\n0.500000 0.743516 0.500000 Mg\n0.269456 0.000000 0.500000 Mg\n0.256484 0.500000 0.500000 Mg\n0.730544 0.000000 0.500000 Mg\n0.743516 0.500000 0.500000 Mg\n0.262605 0.262605 0.000000 Mg\n0.262605 0.737395 -0.000000 Mg\n0.737395 0.262605 0.000000 Mg\n0.737395 0.737395 0.000000 Mg\n0.267485 0.000000 0.000000 O\n0.237994 0.500000 0.000000 O\n0.732515 0.000000 0.000000 O\n0.762006 0.500000 0.000000 O\n0.247961 0.247961 0.500000 O\n0.247961 0.752039 0.500000 O\n0.752039 0.247961 0.500000 O\n0.752039 0.752039 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.267485 0.000000 O\n0.000000 0.732515 0.000000 O\n0.500000 0.237994 0.000000 O\n0.500000 0.762006 0.000000 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.732077280624131,
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"volume": 337.3314545557852,
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"formula_full": "Na1 La1 Mg14 O16",
"formula_reduced": "NaLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -201.76536375,
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"updated_at": "2021-11-28T01:38:03.958000Z",
"spacegroup": 123
},
{
"id": "mp-25823",
"created_at": "2022-09-04T14:47:17.884440Z",
"structure_string": "Li2 Ni4 P10 O30\n1.0\n8.770348 0.000000 0.000000\n0.000000 5.350423 0.000000\n0.000000 4.617262 12.649342\nLi Ni P O\n2 4 10 30\ndirect\n0.998551 0.128144 0.450055 Li\n0.001449 0.128144 0.950055 Li\n0.292010 0.104772 0.051540 Ni\n0.292080 0.887820 0.454659 Ni\n0.707990 0.104772 0.551540 Ni\n0.707920 0.887820 0.954659 Ni\n0.176172 0.685209 0.909767 P\n0.489375 0.463910 0.641039 P\n0.816925 0.306969 0.090751 P\n0.513216 0.536947 0.361757 P\n0.949849 0.998944 0.750343 P\n0.823828 0.685209 0.409767 P\n0.183075 0.306969 0.590751 P\n0.510625 0.463910 0.141039 P\n0.050151 0.998944 0.250343 P\n0.486784 0.536947 0.861757 P\n0.064126 0.752942 0.809322 O\n0.475418 0.498476 0.751693 O\n0.468474 0.266748 0.946296 O\n0.630063 0.306595 0.641069 O\n0.469825 0.735151 0.557396 O\n0.823619 0.102725 0.036737 O\n0.875292 0.081919 0.835588 O\n0.170008 0.889285 0.963572 O\n0.524582 0.498476 0.251693 O\n0.339104 0.720305 0.854327 O\n0.654733 0.272685 0.147892 O\n0.930072 0.232485 0.191039 O\n0.124708 0.081919 0.335588 O\n0.376131 0.703923 0.360364 O\n0.623869 0.703923 0.860364 O\n0.935874 0.752942 0.309322 O\n0.531526 0.266748 0.446296 O\n0.140953 0.921823 0.171470 O\n0.369937 0.306595 0.141069 O\n0.859047 0.921823 0.671470 O\n0.829992 0.889285 0.463572 O\n0.660896 0.720305 0.354327 O\n0.176381 0.102725 0.536737 O\n0.145523 0.395087 0.971003 O\n0.069928 0.232485 0.691039 O\n0.848812 0.591735 0.026722 O\n0.151188 0.591735 0.526722 O\n0.854477 0.395087 0.471003 O\n0.345267 0.272685 0.647892 O\n0.530175 0.735151 0.057396 O\n",
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"formula_full": "Li2 Ni4 P10 O30",
"formula_reduced": "LiNi2(PO3)5",
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"spacegroup": 7
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{
"id": "mp-757124",
"created_at": "2022-09-04T14:47:18.557352Z",
"structure_string": "Li4 V4 O10 F4\n1.0\n3.634136 6.056782 0.000000\n-3.634136 6.056782 0.000000\n0.000000 3.604620 5.860001\nLi V O F\n4 4 10 4\ndirect\n0.407176 0.440356 0.577779 Li\n0.026956 0.565459 0.952921 Li\n0.440356 0.407176 0.077779 Li\n0.565459 0.026956 0.452921 Li\n0.011531 0.031411 0.972578 V\n0.948455 0.532669 0.522313 V\n0.031411 0.011531 0.472578 V\n0.532669 0.948455 0.022313 V\n0.064159 0.671226 0.571967 O\n0.314056 0.945002 0.314198 O\n0.054137 0.909251 0.769863 O\n0.679584 0.686481 0.561985 O\n0.671226 0.064159 0.071967 O\n0.945002 0.314056 0.814198 O\n0.291996 0.961800 0.942578 O\n0.909251 0.054137 0.269863 O\n0.686481 0.679584 0.061985 O\n0.961800 0.291996 0.442578 O\n0.329422 0.377244 0.894687 F\n0.055256 0.656053 0.189292 F\n0.377244 0.329422 0.394687 F\n0.656053 0.055256 0.689292 F\n",
"nsites": 22,
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{
"id": "mp-1032744",
"created_at": "2022-09-04T14:47:18.799710Z",
"structure_string": "Y1 Mg6 Cu1 O8\n1.0\n8.867457 0.000000 -0.000000\n-0.000000 4.378618 0.000000\n0.000000 0.000000 4.378618\nY Mg Cu O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Y\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261931 0.000000 0.500000 Mg\n0.738069 -0.000000 0.500000 Mg\n0.261931 0.500000 -0.000000 Mg\n0.738069 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cu\n0.260354 0.000000 -0.000000 O\n0.739646 -0.000000 0.000000 O\n0.269736 0.500000 0.500000 O\n0.730264 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Y1 Mg6 Cu1 O8",
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"energy": -104.83680589,
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},
{
"id": "mp-753558",
"created_at": "2022-09-04T14:47:17.032210Z",
"structure_string": "Li20 Mn4 O12 F8\n1.0\n-4.766881 -1.974067 0.003796\n4.768478 -5.926112 -0.007856\n1.016925 -1.969853 11.385658\nLi Mn O F\n20 4 12 8\ndirect\n0.876354 0.128029 0.748071 Li\n0.126355 0.878028 0.248070 Li\n0.376354 0.628029 0.748071 Li\n0.626354 0.378030 0.248072 Li\n0.459369 0.868498 0.936687 Li\n0.709366 0.618495 0.436686 Li\n0.959366 0.368495 0.936686 Li\n0.209369 0.118498 0.436687 Li\n0.290944 0.384404 0.559450 Li\n0.540944 0.134403 0.059451 Li\n0.790947 0.884406 0.559451 Li\n0.040947 0.634406 0.059452 Li\n0.274847 0.025737 0.653568 Li\n0.524834 0.775741 0.153569 Li\n0.774851 0.525737 0.653571 Li\n0.024841 0.275741 0.153568 Li\n0.475864 0.227477 0.842863 Li\n0.725864 0.977476 0.342861 Li\n0.975859 0.727478 0.842860 Li\n0.225874 0.477475 0.342861 Li\n0.250394 0.751330 0.498084 Mn\n0.500424 0.501347 0.998074 Mn\n0.000412 0.001342 0.998088 Mn\n0.750409 0.251333 0.498076 Mn\n0.250593 0.251426 0.997736 O\n0.500617 0.001452 0.497737 O\n0.750616 0.751452 0.997737 O\n0.000595 0.501426 0.497737 O\n0.747685 0.114848 0.909625 O\n0.997679 0.864847 0.409627 O\n0.247685 0.614850 0.909622 O\n0.497679 0.364850 0.409628 O\n0.002910 0.138062 0.586683 O\n0.252915 0.888060 0.086681 O\n0.502911 0.638060 0.586686 O\n0.752916 0.388062 0.086681 O\n0.570309 0.253201 0.675143 F\n0.820294 0.003189 0.175142 F\n0.070294 0.753194 0.675153 F\n0.320294 0.503202 0.175153 F\n0.181840 0.999986 0.821125 F\n0.431855 0.749985 0.321115 F\n0.681854 0.499993 0.821115 F\n0.931855 0.249998 0.321127 F\n",
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"formula_full": "Li20 Mn4 O12 F8",
"formula_reduced": "Li5MnO3F2",
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{
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