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{
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{
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"structure_string": "K1 Pr1 Sm1 Sb1 O6\n1.0\n0.000000 -4.233494 -4.233494\n4.233494 0.000000 -4.233494\n4.233494 -4.233494 0.000000\nK Pr Sm Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765384 0.234616 0.234616 O\n0.234616 0.765384 0.765384 O\n0.765384 0.234616 0.765384 O\n0.234616 0.765384 0.234616 O\n0.765384 0.765384 0.234616 O\n0.234616 0.234616 0.765384 O\n",
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{
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"structure_string": "Li2 Ni2 P8 O24\n1.0\n4.219284 6.033459 0.000000\n-4.219284 6.033459 0.000000\n0.000000 4.678936 8.715799\nLi Ni P O\n2 2 8 24\ndirect\n0.055877 0.944123 0.750000 Li\n0.944123 0.055877 0.250000 Li\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.689607 0.696947 0.803318 P\n0.739249 0.274143 0.524564 P\n0.696947 0.689607 0.303318 P\n0.725857 0.260751 0.975436 P\n0.310393 0.303053 0.196682 P\n0.274143 0.739249 0.024564 P\n0.260751 0.725857 0.475436 P\n0.303053 0.310393 0.696682 P\n0.905844 0.152760 0.595678 O\n0.534197 0.317641 0.659336 O\n0.122012 0.298193 0.172800 O\n0.317641 0.534197 0.159336 O\n0.192319 0.339753 0.850850 O\n0.094156 0.847240 0.404322 O\n0.339753 0.192319 0.350850 O\n0.660247 0.807681 0.649150 O\n0.465803 0.682359 0.340664 O\n0.223885 0.500741 0.564983 O\n0.877988 0.701807 0.827200 O\n0.807681 0.660247 0.149150 O\n0.192851 0.700456 0.921573 O\n0.500741 0.223885 0.064983 O\n0.152760 0.905844 0.095678 O\n0.299544 0.807149 0.578427 O\n0.807149 0.299544 0.078427 O\n0.298193 0.122012 0.672800 O\n0.701807 0.877988 0.327200 O\n0.700456 0.192851 0.421573 O\n0.682359 0.465803 0.840664 O\n0.776115 0.499259 0.435017 O\n0.847240 0.094156 0.904322 O\n0.499259 0.776115 0.935017 O\n",
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{
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"structure_string": "Ho4 Fe4 B16\n1.0\n3.365432 0.000000 0.000000\n0.000000 5.876029 0.000000\n0.000000 0.000000 11.364717\nHo Fe B\n4 4 16\ndirect\n0.500000 0.374019 0.150094 Ho\n0.500000 0.625981 0.849906 Ho\n0.500000 0.125981 0.650094 Ho\n0.500000 0.874019 0.349906 Ho\n0.500000 0.366742 0.411235 Fe\n0.500000 0.633258 0.588765 Fe\n0.500000 0.133258 0.911235 Fe\n0.500000 0.866742 0.088765 Fe\n0.000000 0.111590 0.045954 B\n0.000000 0.888410 0.954046 B\n0.000000 0.388410 0.545954 B\n0.000000 0.611590 0.454046 B\n0.000000 0.139103 0.468067 B\n0.000000 0.860897 0.531933 B\n0.000000 0.360897 0.968067 B\n0.000000 0.639103 0.031933 B\n0.000000 0.024639 0.190301 B\n0.000000 0.975361 0.809699 B\n0.000000 0.475361 0.690301 B\n0.000000 0.524639 0.309699 B\n0.000000 0.217988 0.315953 B\n0.000000 0.782012 0.684047 B\n0.000000 0.282012 0.815953 B\n0.000000 0.717988 0.184047 B\n",
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{
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"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.767011 0.000000 0.000000\n-0.100429 8.982738 0.000000\n-0.062073 -0.006646 10.374923\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.243941 0.917431 0.629037 Na\n0.247942 0.916382 0.130504 Na\n0.498365 0.742214 0.373705 Na\n0.000929 0.741642 0.873718 Na\n0.499028 0.740856 0.873314 Na\n0.501635 0.257786 0.626295 Na\n0.500972 0.259144 0.126686 Na\n0.999071 0.258358 0.126282 Na\n0.756059 0.082569 0.370963 Na\n0.752058 0.083618 0.869496 Na\n0.012129 0.729891 0.368914 Li\n0.987871 0.270109 0.631086 Li\n0.750188 0.638816 0.636843 Mn\n0.752768 0.638064 0.141821 Mn\n0.249812 0.361184 0.363157 Mn\n0.247232 0.361936 0.858179 Mn\n0.241630 0.587432 0.598553 P\n0.250561 0.588291 0.103176 P\n0.758370 0.412568 0.401447 P\n0.749439 0.411709 0.896824 P\n0.757907 0.944084 0.617257 C\n0.751000 0.939354 0.118398 C\n0.242093 0.055916 0.382743 C\n0.249000 0.060646 0.881602 C\n0.230799 0.911541 0.392392 O\n0.252468 0.916576 0.892566 O\n0.750562 0.880751 0.730331 O\n0.752796 0.877239 0.231443 O\n0.752798 0.860289 0.514708 O\n0.752930 0.855684 0.015603 O\n0.064862 0.681516 0.645246 O\n0.432470 0.673219 0.640341 O\n0.069128 0.680216 0.147517 O\n0.436921 0.680568 0.143127 O\n0.234361 0.577339 0.447697 O\n0.765803 0.574032 0.346003 O\n0.246217 0.571123 0.953031 O\n0.749039 0.569349 0.836468 O\n0.234197 0.425968 0.653997 O\n0.765639 0.422661 0.552303 O\n0.250961 0.430651 0.163532 O\n0.753783 0.428877 0.046969 O\n0.567530 0.326781 0.359659 O\n0.935138 0.318484 0.354754 O\n0.563079 0.319432 0.856873 O\n0.930872 0.319784 0.852483 O\n0.247202 0.139711 0.485292 O\n0.247070 0.144316 0.984397 O\n0.249438 0.119249 0.269669 O\n0.247204 0.122761 0.768557 O\n0.769201 0.088459 0.607608 O\n0.747532 0.083424 0.107434 O\n",
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{
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{
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{
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"structure_string": "Li12 V6 Si6 O24\n1.0\n-2.492288 -4.177129 0.041294\n7.723315 -4.315491 0.129016\n-2.510789 4.072206 11.808607\nLi V Si O\n12 6 6 24\ndirect\n0.193060 0.495467 0.587462 Li\n0.693050 0.995488 0.587412 Li\n0.689988 0.807627 0.937267 Li\n0.189901 0.307548 0.937219 Li\n0.999941 0.560762 0.233725 Li\n0.499973 0.060810 0.233709 Li\n0.250153 0.708450 0.061929 Li\n0.750082 0.208479 0.061968 Li\n0.271883 0.933583 0.752984 Li\n0.772066 0.433580 0.753035 Li\n0.104883 0.986355 0.425503 Li\n0.605057 0.486365 0.425523 Li\n0.920252 0.855329 0.196779 V\n0.179262 0.683616 0.473023 V\n0.252130 0.650031 0.805009 V\n0.420032 0.355433 0.196787 V\n0.678969 0.183955 0.473132 V\n0.751536 0.149916 0.804981 V\n0.230099 0.226682 0.671836 Si\n0.730200 0.726640 0.671852 Si\n0.051974 0.280699 0.331889 Si\n0.551907 0.780702 0.331886 Si\n0.687963 0.506558 0.999982 Si\n0.187994 0.006610 0.999973 Si\n0.471924 0.621695 0.955409 O\n0.971880 0.121684 0.955400 O\n0.516619 0.605884 0.560710 O\n0.016536 0.105964 0.560678 O\n0.965240 0.333318 0.218523 O\n0.465058 0.833286 0.218458 O\n0.397454 0.606332 0.324175 O\n0.897540 0.106309 0.324189 O\n0.636001 0.909009 0.697852 O\n0.136013 0.409044 0.697869 O\n0.054694 0.720622 0.645067 O\n0.554651 0.220626 0.645069 O\n0.330304 0.895588 0.896751 O\n0.829876 0.395384 0.896674 O\n0.935760 0.616784 0.103353 O\n0.435544 0.116897 0.103389 O\n0.474058 0.922672 0.440090 O\n0.974291 0.422620 0.440204 O\n0.895868 0.767750 0.348601 O\n0.395939 0.267824 0.348643 O\n0.014577 0.892592 0.051959 O\n0.514550 0.392684 0.052041 O\n0.226594 0.162442 0.779993 O\n0.726635 0.662273 0.779972 O\n",
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"elements": [
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],
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"density_atomic": 0.09384504403699034,
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"formula_full": "Li12 V6 Si6 O24",
"formula_reduced": "Li2VSiO4",
"formula_anonymous": "ABC2D4",
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"energy_uncorrected": -327.22325707,
"band_gap": 1.255,
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"updated_at": "2021-11-28T01:37:53.632000Z",
"spacegroup": 1
},
{
"id": "mp-1215568",
"created_at": "2022-09-04T14:47:03.970729Z",
"structure_string": "Zr10 Ir4 Os2\n1.0\n4.020254 -6.981585 0.000000\n4.020254 6.981585 0.000000\n0.000000 0.000000 5.586268\nZr Ir Os\n10 4 2\ndirect\n0.666512 0.332538 0.250777 Zr\n0.332538 0.666512 0.250777 Zr\n0.332538 0.666512 0.749223 Zr\n0.666512 0.332538 0.749223 Zr\n0.760928 0.004793 0.500000 Zr\n0.004793 0.760928 0.500000 Zr\n0.240237 0.240237 0.500000 Zr\n0.240653 0.998952 0.000000 Zr\n0.998952 0.240653 0.000000 Zr\n0.757457 0.757457 0.000000 Zr\n0.600608 0.600608 0.500000 Ir\n0.600415 0.999010 0.000000 Ir\n0.999010 0.600415 0.000000 Ir\n0.398724 0.398724 0.000000 Ir\n0.400686 0.999606 0.500000 Os\n0.999606 0.400686 0.500000 Os\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ir",
"Os"
],
"chemical_system": "Ir-Os-Zr",
"density": 10.916601989489234,
"density_atomic": 0.051022378169873796,
"volume": 313.5878917037076,
"volume_molar": 11.802940152946022,
"formula_full": "Zr10 Ir4 Os2",
"formula_reduced": "Zr5Ir2Os",
"formula_anonymous": "AB2C5",
"energy": -152.97847765,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:55.004000Z",
"spacegroup": 38
},
{
"id": "mp-768997",
"created_at": "2022-09-04T14:47:03.972191Z",
"structure_string": "Li4 Bi12 O20\n1.0\n6.442073 0.000000 0.000000\n0.000000 8.026314 0.000000\n0.000000 0.000000 10.162249\nLi Bi O\n4 12 20\ndirect\n0.697636 0.750000 0.609367 Li\n0.802364 0.750000 0.109367 Li\n0.197636 0.250000 0.890633 Li\n0.302364 0.250000 0.390633 Li\n0.945341 0.950228 0.822673 Bi\n0.554659 0.950228 0.322673 Bi\n0.390861 0.750000 0.971370 Bi\n0.109139 0.750000 0.471370 Bi\n0.945341 0.549772 0.822673 Bi\n0.554659 0.549772 0.322673 Bi\n0.445341 0.450228 0.677327 Bi\n0.054659 0.450228 0.177327 Bi\n0.890861 0.250000 0.528630 Bi\n0.609139 0.250000 0.028630 Bi\n0.445341 0.049772 0.677327 Bi\n0.054659 0.049772 0.177327 Bi\n0.813013 0.987211 0.611450 O\n0.686987 0.987211 0.111450 O\n0.684991 0.750000 0.809424 O\n0.465647 0.750000 0.486643 O\n0.815009 0.750000 0.309424 O\n0.034353 0.750000 0.986643 O\n0.122575 0.750000 0.720010 O\n0.377425 0.750000 0.220010 O\n0.813013 0.512789 0.611450 O\n0.686987 0.512789 0.111450 O\n0.313013 0.487211 0.888550 O\n0.186987 0.487211 0.388550 O\n0.622575 0.250000 0.779990 O\n0.877425 0.250000 0.279990 O\n0.965647 0.250000 0.013357 O\n0.184991 0.250000 0.690576 O\n0.534353 0.250000 0.513357 O\n0.315009 0.250000 0.190576 O\n0.313013 0.012789 0.888550 O\n0.186987 0.012789 0.388550 O\n",
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],
"chemical_system": "Bi-Li-O",
"density": 9.024064636447847,
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"volume": 525.4502702231417,
"volume_molar": 8.789820804621655,
"formula_full": "Li4 Bi12 O20",
"formula_reduced": "LiBi3O5",
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"spacegroup": 62
},
{
"id": "mp-1186147",
"created_at": "2022-09-04T14:47:16.368324Z",
"structure_string": "Np1 Cd1\n1.0\n2.846398 0.004374 -0.001006\n-1.419413 2.471414 0.000967\n-0.001754 0.000934 5.832155\nNp Cd\n1 1\ndirect\n0.333334 0.666695 0.250000 Np\n0.666665 0.333303 0.750001 Cd\n",
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"formula_full": "Np1 Cd1",
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"formula_anonymous": "AB",
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}
]
}