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{
"id": "mp-1213237",
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"structure_string": "Ho2 Zr12 P18 O72\n1.0\n4.471057 -7.744098 0.000000\n4.471057 7.744098 0.000000\n0.000000 0.000000 22.892371\nHo Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.529928 Zr\n0.666667 0.333333 0.470072 Zr\n0.666667 0.333333 0.970072 Zr\n0.333333 0.666667 0.029928 Zr\n0.000000 0.000000 0.648857 Zr\n0.000000 0.000000 0.351143 Zr\n0.000000 0.000000 0.851143 Zr\n0.000000 0.000000 0.148857 Zr\n0.333333 0.666667 0.812870 Zr\n0.666667 0.333333 0.187130 Zr\n0.666667 0.333333 0.687130 Zr\n0.333333 0.666667 0.312870 Zr\n0.373835 0.317242 0.578630 P\n0.626165 0.682758 0.421370 P\n0.682758 0.056593 0.578630 P\n0.317242 0.373835 0.921370 P\n0.317242 0.943407 0.421370 P\n0.682758 0.626165 0.078630 P\n0.943407 0.626165 0.578630 P\n0.056593 0.682758 0.921370 P\n0.056593 0.373835 0.421370 P\n0.943407 0.317242 0.078630 P\n0.626165 0.943407 0.921370 P\n0.373835 0.056593 0.078630 P\n0.291665 0.000000 0.750000 P\n0.708335 0.000000 0.250000 P\n0.000000 0.291665 0.750000 P\n0.000000 0.708335 0.250000 P\n0.708335 0.708335 0.750000 P\n0.291665 0.291665 0.250000 P\n0.457959 0.286510 0.525080 O\n0.542041 0.713490 0.474920 O\n0.713490 0.171448 0.525080 O\n0.286510 0.457959 0.974920 O\n0.286510 0.828552 0.474920 O\n0.713490 0.542041 0.025080 O\n0.828552 0.542041 0.525080 O\n0.171448 0.713490 0.974920 O\n0.171448 0.457959 0.474920 O\n0.828552 0.286510 0.025080 O\n0.542041 0.828552 0.974920 O\n0.457959 0.171448 0.025080 O\n0.374433 0.489325 0.575503 O\n0.625567 0.510675 0.424497 O\n0.510675 0.885108 0.575503 O\n0.489325 0.374433 0.924497 O\n0.489325 0.114892 0.424497 O\n0.510675 0.625567 0.075503 O\n0.114892 0.625567 0.575503 O\n0.885108 0.510675 0.924497 O\n0.885108 0.374433 0.424497 O\n0.114892 0.489325 0.075503 O\n0.625567 0.114892 0.924497 O\n0.374433 0.885108 0.075503 O\n0.177960 0.165604 0.576932 O\n0.822040 0.834396 0.423068 O\n0.834396 0.012356 0.576932 O\n0.165604 0.177960 0.923068 O\n0.165604 0.987644 0.423068 O\n0.834396 0.822040 0.076932 O\n0.987644 0.822040 0.576932 O\n0.012356 0.834396 0.923068 O\n0.012356 0.177960 0.423068 O\n0.987644 0.165604 0.076932 O\n0.822040 0.987644 0.923068 O\n0.177960 0.012356 0.076932 O\n0.031822 0.204536 0.695961 O\n0.968178 0.795464 0.304039 O\n0.795464 0.827287 0.695961 O\n0.204536 0.031822 0.804039 O\n0.204536 0.172713 0.304039 O\n0.795464 0.968178 0.195961 O\n0.172713 0.968178 0.695961 O\n0.827287 0.795464 0.804039 O\n0.827287 0.031822 0.304039 O\n0.172713 0.204536 0.195961 O\n0.968178 0.172713 0.804039 O\n0.031822 0.827287 0.195961 O\n0.458448 0.308057 0.635401 O\n0.541552 0.691943 0.364599 O\n0.691943 0.150391 0.635401 O\n0.308057 0.458448 0.864599 O\n0.308057 0.849609 0.364599 O\n0.691943 0.541552 0.135401 O\n0.849609 0.541552 0.635401 O\n0.150391 0.691943 0.864599 O\n0.150391 0.458448 0.364599 O\n0.849609 0.308057 0.135401 O\n0.541552 0.849609 0.864599 O\n0.458448 0.150391 0.135401 O\n0.467839 0.158607 0.739986 O\n0.532161 0.841393 0.260014 O\n0.841393 0.309232 0.739986 O\n0.158607 0.467839 0.760014 O\n0.158607 0.690768 0.260014 O\n0.841393 0.532161 0.239986 O\n0.690768 0.532161 0.739986 O\n0.309232 0.841393 0.760014 O\n0.309232 0.467839 0.260014 O\n0.690768 0.158607 0.239986 O\n0.532161 0.690768 0.760014 O\n0.467839 0.309232 0.239986 O\n",
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"formula_full": "Ho2 Zr12 P18 O72",
"formula_reduced": "HoZr6(PO4)9",
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"spacegroup": 165
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{
"id": "mp-3716",
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"structure_string": "Tb1 Ni1 Sb1\n1.0\n0.000000 3.185064 3.185064\n3.185064 0.000000 3.185064\n3.185064 3.185064 0.000000\nTb Ni Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-1247472",
"created_at": "2022-09-04T14:47:18.492703Z",
"structure_string": "Li24 Cr8 N16\n1.0\n8.255051 0.000000 0.000000\n5.503367 7.782937 0.000000\n-5.503367 3.891468 6.740221\nLi Cr N\n24 8 16\ndirect\n0.219366 0.041927 0.982881 Li\n0.780634 0.761293 0.517119 Li\n0.780634 0.458073 0.763515 Li\n0.219366 0.738707 0.736485 Li\n0.253604 0.763515 0.278412 Li\n0.746396 0.736485 0.024808 Li\n0.253604 0.982881 0.475192 Li\n0.746396 0.517119 0.221588 Li\n0.696780 0.024808 0.738707 Li\n0.696780 0.278412 0.458073 Li\n0.303220 0.221588 0.761293 Li\n0.303220 0.475192 0.041927 Li\n0.780634 0.958073 0.017119 Li\n0.219366 0.238707 0.482881 Li\n0.219366 0.541927 0.236485 Li\n0.780634 0.261293 0.263515 Li\n0.746396 0.236485 0.721588 Li\n0.253604 0.263515 0.975192 Li\n0.746396 0.017119 0.524808 Li\n0.253604 0.482881 0.778412 Li\n0.303220 0.975192 0.261293 Li\n0.303220 0.721588 0.541927 Li\n0.696780 0.778412 0.238707 Li\n0.696780 0.524808 0.958073 Li\n0.227464 0.000000 0.727464 Cr\n0.772536 0.727464 0.772536 Cr\n0.772536 0.500000 0.500000 Cr\n0.227464 0.772536 0.000000 Cr\n0.772536 0.000000 0.272536 Cr\n0.227464 0.272536 0.227464 Cr\n0.227464 0.500000 0.500000 Cr\n0.772536 0.227464 0.000000 Cr\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.965861 0.750000 N\n0.500000 0.534139 0.250000 N\n0.000000 0.250000 0.715861 N\n0.000000 0.750000 0.784139 N\n0.568279 0.715861 0.534139 N\n0.431721 0.784139 0.965861 N\n0.500000 0.034139 0.250000 N\n0.500000 0.465861 0.750000 N\n0.000000 0.750000 0.284139 N\n0.000000 0.250000 0.215861 N\n0.431721 0.284139 0.465861 N\n0.568279 0.215861 0.034139 N\n",
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"elements": [
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"Cr",
"N"
],
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"density": 3.093158731698803,
"density_atomic": 0.1108418651630209,
"volume": 433.0493710964165,
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"formula_full": "Li24 Cr8 N16",
"formula_reduced": "Li3CrN2",
"formula_anonymous": "AB2C3",
"energy": -285.57248109,
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},
{
"id": "mp-768841",
"created_at": "2022-09-04T14:47:18.497102Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.034742 0.000000 0.000000\n-0.876392 9.707408 0.000000\n-2.456671 -1.847392 12.879212\nLi Mn Cr O\n24 7 5 36\ndirect\n0.171021 0.999553 0.834340 Li\n0.051717 0.999623 0.612904 Li\n0.999102 0.749698 0.248518 Li\n0.332391 0.750051 0.916299 Li\n0.050953 0.499960 0.112690 Li\n0.379403 0.498705 0.779413 Li\n0.171758 0.498981 0.334308 Li\n0.502280 0.500412 0.000529 Li\n0.286709 0.500412 0.553829 Li\n0.334076 0.249623 0.416476 Li\n0.502047 0.000631 0.500259 Li\n0.282267 0.998348 0.052194 Li\n0.612611 0.000387 0.720149 Li\n0.382414 0.000539 0.280660 Li\n0.713036 0.999046 0.945636 Li\n0.664893 0.750120 0.581598 Li\n0.709534 0.498607 0.446109 Li\n0.835722 0.500227 0.666757 Li\n0.612640 0.500176 0.220283 Li\n0.951960 0.501864 0.887123 Li\n0.663272 0.250599 0.082034 Li\n0.837747 0.999001 0.167029 Li\n0.999561 0.249540 0.749953 Li\n0.948583 0.000750 0.386717 Li\n0.222262 0.749956 0.694674 Mn\n0.222880 0.251015 0.194872 Mn\n0.443007 0.250353 0.638620 Mn\n0.553997 0.248867 0.860327 Mn\n0.444039 0.750036 0.139045 Mn\n0.555218 0.749765 0.361203 Mn\n0.890218 0.750669 0.027936 Mn\n0.104001 0.250090 0.971361 Cr\n0.107090 0.749652 0.470171 Cr\n0.773636 0.749819 0.803586 Cr\n0.773115 0.249189 0.303285 Cr\n0.890555 0.250790 0.528058 Cr\n0.999498 0.862631 0.929522 O\n0.074153 0.634549 0.784408 O\n0.998919 0.362050 0.429573 O\n0.146337 0.362243 0.643571 O\n0.266535 0.363248 0.883551 O\n0.333660 0.861842 0.595760 O\n0.074500 0.134615 0.284482 O\n0.191766 0.137747 0.524140 O\n0.405415 0.135484 0.951706 O\n0.145610 0.861620 0.143483 O\n0.265177 0.863043 0.383396 O\n0.471403 0.862492 0.808985 O\n0.330491 0.138606 0.737805 O\n0.188923 0.638830 0.023850 O\n0.407777 0.634654 0.451152 O\n0.523099 0.638983 0.691455 O\n0.330890 0.638687 0.238108 O\n0.671057 0.638522 0.904948 O\n0.336640 0.363366 0.097191 O\n0.668555 0.361662 0.762142 O\n0.471432 0.362649 0.309514 O\n0.595774 0.364961 0.549163 O\n0.809573 0.361663 0.975682 O\n0.667740 0.861807 0.261908 O\n0.524009 0.139177 0.190824 O\n0.738416 0.137394 0.618424 O\n0.851913 0.138082 0.856071 O\n0.598548 0.863595 0.048479 O\n0.804986 0.862887 0.475772 O\n0.932026 0.863166 0.716929 O\n0.669170 0.137401 0.403340 O\n0.735587 0.636685 0.119117 O\n0.855787 0.638802 0.357961 O\n0.002185 0.638214 0.571077 O\n0.931824 0.363063 0.216709 O\n0.004909 0.138525 0.070858 O\n",
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{
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"structure_string": "Ba2 Mn6 O12\n1.0\n3.951294 -0.000010 -0.916047\n-0.188599 5.722172 -0.813544\n0.424761 0.053241 10.813597\nBa Mn O\n2 6 12\ndirect\n0.067851 0.284366 0.135707 Ba\n0.932149 0.715644 0.864296 Ba\n0.563295 0.782218 0.126466 Mn\n0.436705 0.217791 0.873536 Mn\n0.706103 0.852615 0.412294 Mn\n0.293896 0.147378 0.587705 Mn\n0.294323 0.648223 0.588607 Mn\n0.705675 0.351773 0.411391 Mn\n0.500002 0.000008 0.000003 O\n0.500001 0.500004 0.000003 O\n0.644961 0.574547 0.289940 O\n0.355039 0.425450 0.710059 O\n0.643800 0.065053 0.287616 O\n0.356200 0.934942 0.712384 O\n0.064001 0.781215 0.128075 O\n0.935997 0.218791 0.871922 O\n0.226795 0.361237 0.453591 O\n0.773204 0.638754 0.546406 O\n0.770793 0.135135 0.541574 O\n0.229206 0.864858 0.458426 O\n",
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{
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"structure_string": "Na2 Ga2\n1.0\n2.917252 -4.297916 0.000000\n2.917252 4.297916 0.000000\n0.000000 0.000000 4.498814\nNa Ga\n2 2\ndirect\n0.674578 0.325422 0.250000 Na\n0.325422 0.674578 0.750000 Na\n0.052619 0.947381 0.250000 Ga\n0.947381 0.052619 0.750000 Ga\n",
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{
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"structure_string": "Mg6 Ga1 B1 O8\n1.0\n8.610105 0.000000 0.000000\n0.000000 4.261787 0.000000\n0.000000 0.000000 4.261787\nMg Ga B O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240628 0.000000 0.500000 Mg\n0.759372 0.000000 0.500000 Mg\n0.240628 0.500000 0.000000 Mg\n0.759372 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 B\n0.273154 0.000000 0.000000 O\n0.726846 0.000000 0.000000 O\n0.250386 0.500000 0.500000 O\n0.749614 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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{
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}