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{
"id": "mp-1038040",
"created_at": "2022-09-04T14:41:05.095276Z",
"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.615122 0.000000 0.000000\n0.000000 8.615122 0.000000\n0.000000 0.000000 8.613641\nSr Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246051 0.246051 0.000000 Mg\n0.753949 0.246051 0.000000 Mg\n0.246051 0.753949 0.000000 Mg\n0.753949 0.753949 0.000000 Mg\n0.249772 0.249772 0.500000 Mg\n0.750228 0.249772 0.500000 Mg\n0.249772 0.750228 0.500000 Mg\n0.750228 0.750228 0.500000 Mg\n0.250751 0.000000 0.251134 Mg\n0.749249 0.000000 0.251134 Mg\n0.245015 0.500000 0.254864 Mg\n0.754985 0.500000 0.254864 Mg\n0.250751 0.000000 0.748866 Mg\n0.749249 0.000000 0.748866 Mg\n0.245015 0.500000 0.745136 Mg\n0.754985 0.500000 0.745136 Mg\n0.000000 0.250751 0.251134 Mg\n0.500000 0.245015 0.254864 Mg\n0.000000 0.749249 0.251134 Mg\n0.500000 0.754985 0.254864 Mg\n0.000000 0.250751 0.748866 Mg\n0.500000 0.245015 0.745136 Mg\n0.000000 0.749249 0.748866 Mg\n0.500000 0.754985 0.745136 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.256648 O\n0.500000 0.000000 0.254320 O\n0.000000 0.500000 0.254320 O\n0.500000 0.500000 0.269988 O\n0.000000 0.000000 0.743352 O\n0.500000 0.000000 0.745680 O\n0.000000 0.500000 0.745680 O\n0.500000 0.500000 0.730012 O\n0.250225 0.250225 0.249297 O\n0.749775 0.250225 0.249297 O\n0.250225 0.749775 0.249297 O\n0.749775 0.749775 0.249297 O\n0.250225 0.250225 0.750703 O\n0.749775 0.250225 0.750703 O\n0.250225 0.749775 0.750703 O\n0.749775 0.749775 0.750703 O\n0.252782 0.000000 0.000000 O\n0.747218 0.000000 0.000000 O\n0.230632 0.500000 0.000000 O\n0.769368 0.500000 0.000000 O\n0.250286 0.000000 0.500000 O\n0.749714 0.000000 0.500000 O\n0.246533 0.500000 0.500000 O\n0.753467 0.500000 0.500000 O\n0.000000 0.252782 0.000000 O\n0.500000 0.230632 0.000000 O\n0.000000 0.747218 0.000000 O\n0.500000 0.769368 0.000000 O\n0.000000 0.250286 0.500000 O\n0.500000 0.246533 0.500000 O\n0.000000 0.749714 0.500000 O\n0.500000 0.753467 0.500000 O\n",
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"elements": [
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],
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"density": 3.593998620824053,
"density_atomic": 0.10010835911400179,
"volume": 639.3072523256308,
"volume_molar": 6.0156222849902905,
"formula_full": "Sr1 Mg30 Mn1 O32",
"formula_reduced": "SrMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.92542404,
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"updated_at": "2021-11-28T01:35:12.708000Z",
"spacegroup": 123
},
{
"id": "mp-1036160",
"created_at": "2022-09-04T14:40:07.554987Z",
"structure_string": "Sr1 Mg14 Mn1 O16\n1.0\n8.684013 0.000000 0.000000\n0.000000 8.684013 0.000000\n0.000000 0.000000 4.413899\nSr Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250755 0.000000 0.500000 Mg\n0.749245 0.000000 0.500000 Mg\n0.240550 0.500000 0.500000 Mg\n0.759450 0.500000 0.500000 Mg\n0.000000 0.250755 0.500000 Mg\n0.500000 0.240550 0.500000 Mg\n0.000000 0.749245 0.500000 Mg\n0.500000 0.759450 0.500000 Mg\n0.245329 0.245329 0.000000 Mg\n0.754671 0.245329 0.000000 Mg\n0.245329 0.754671 0.000000 Mg\n0.754671 0.754671 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.252885 0.000000 O\n0.500000 0.229092 0.000000 O\n0.000000 0.747115 0.000000 O\n0.500000 0.770908 0.000000 O\n0.249645 0.249645 0.500000 O\n0.750355 0.249645 0.500000 O\n0.249645 0.750355 0.500000 O\n0.750355 0.750355 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.252885 0.000000 0.000000 O\n0.747115 0.000000 0.000000 O\n0.229092 0.500000 0.000000 O\n0.770908 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-Mn-O-Sr",
"density": 3.6857298984172333,
"density_atomic": 0.09613613481143465,
"volume": 332.86131237506174,
"volume_molar": 6.264180239627974,
"formula_full": "Sr1 Mg14 Mn1 O16",
"formula_reduced": "SrMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -205.12207861,
"energy_per_atom": -6.4100649565625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:54.446000Z",
"spacegroup": 123
},
{
"id": "mp-1032466",
"created_at": "2022-09-04T14:42:54.706488Z",
"structure_string": "Sr1 Mg6 Mn1 O8\n1.0\n8.795168 0.000000 0.000000\n0.000000 4.525716 0.000000\n0.000000 0.000000 4.525716\nSr Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239794 0.000000 0.500000 Mg\n0.760206 0.000000 0.500000 Mg\n0.239794 0.500000 0.000000 Mg\n0.760206 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.232748 0.000000 0.000000 O\n0.767252 0.000000 0.000000 O\n0.247821 0.500000 0.500000 O\n0.752179 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",
"nsites": 16,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-Mn-O-Sr",
"density": 3.838164715275007,
"density_atomic": 0.08881805292982568,
"volume": 180.14355721850208,
"volume_molar": 6.780311616105835,
"formula_full": "Sr1 Mg6 Mn1 O8",
"formula_reduced": "SrMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.65472516,
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"updated_at": "2021-11-28T01:35:55.356000Z",
"spacegroup": 123
},
{
"id": "mp-1234849",
"created_at": "2022-09-04T14:48:21.891138Z",
"structure_string": "Sr8 Mg1 Mn6 O20\n1.0\n5.592580 -0.012284 0.173133\n-2.805074 6.219210 -0.022627\n0.430378 0.093272 14.103511\nSr Mg Mn O\n8 1 6 20\ndirect\n0.210254 0.483253 0.032861 Sr\n0.749271 0.509173 0.852667 Sr\n0.796826 0.490342 0.445568 Sr\n0.284806 0.520723 0.625487 Sr\n0.994217 0.944381 0.640459 Sr\n0.092286 0.085480 0.390362 Sr\n0.517763 0.075422 0.129351 Sr\n0.466811 0.941742 0.849786 Sr\n0.098991 0.547248 0.236878 Mg\n0.645938 0.252751 0.656474 Mn\n0.433296 0.761454 0.358639 Mn\n0.838106 0.757791 0.151072 Mn\n0.116889 0.237660 0.841996 Mn\n0.538746 0.000366 0.509895 Mn\n0.986100 0.985853 0.992419 Mn\n0.370768 0.237049 0.748232 O\n0.039868 0.810914 0.260829 O\n0.507803 0.736808 0.218112 O\n0.876313 0.223178 0.752379 O\n0.213516 0.791716 0.473952 O\n0.396033 0.214605 0.535995 O\n0.331385 0.207814 0.951025 O\n0.132003 0.809326 0.047566 O\n0.874671 0.221109 0.546818 O\n0.677356 0.791028 0.479986 O\n0.660502 0.756933 0.030238 O\n0.850504 0.190586 0.948544 O\n0.805252 0.555029 0.657066 O\n0.195699 0.463829 0.354368 O\n0.981434 0.081223 0.122152 O\n0.972284 0.909101 0.856115 O\n0.474180 0.925503 0.645907 O\n0.804193 0.463138 0.154804 O\n0.257582 0.543575 0.852628 O\n0.605973 0.075748 0.373328 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mg-Mn-O-Sr",
"density": 4.663484852591546,
"density_atomic": 0.07149313175565189,
"volume": 489.5575160929088,
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"formula_full": "Sr8 Mg1 Mn6 O20",
"formula_reduced": "Sr8MgMn6O20",
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"energy": -258.53955227,
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"updated_at": "2021-11-28T01:39:33.076000Z",
"spacegroup": 1
},
{
"id": "mp-1234842",
"created_at": "2022-09-04T14:45:56.800810Z",
"structure_string": "Sr8 Mg1 Mn6 O20\n1.0\n5.599743 0.117673 -0.089768\n-2.680200 6.152453 -0.078135\n-0.171128 -0.267269 13.807183\nSr Mg Mn O\n8 1 6 20\ndirect\n0.216356 0.468348 0.150565 Sr\n0.680459 0.455214 0.954767 Sr\n0.745877 0.487244 0.382984 Sr\n0.274036 0.535905 0.575883 Sr\n0.037750 0.962044 0.615023 Sr\n0.015517 0.061824 0.353840 Sr\n0.483013 0.038727 0.157807 Sr\n0.615881 0.919893 0.790482 Sr\n0.263470 0.821917 0.940104 Mg\n0.689893 0.293251 0.651838 Mn\n0.365562 0.749895 0.348453 Mn\n0.846225 0.734723 0.157249 Mn\n0.174135 0.283242 0.841223 Mn\n0.533218 0.027050 0.493146 Mn\n0.905248 0.021781 0.009788 Mn\n0.482476 0.258382 0.758984 O\n0.105024 0.760958 0.259427 O\n0.605509 0.756667 0.252084 O\n0.964833 0.243960 0.719687 O\n0.180525 0.808281 0.457848 O\n0.426161 0.248222 0.539900 O\n0.174094 0.290460 0.984090 O\n0.084158 0.740059 0.059195 O\n0.870952 0.224096 0.518814 O\n0.627874 0.789226 0.450525 O\n0.627536 0.758827 0.054617 O\n0.598341 0.075483 0.956361 O\n0.836381 0.581287 0.639190 O\n0.221101 0.453421 0.350965 O\n0.995779 0.064740 0.156067 O\n0.030817 0.953483 0.867826 O\n0.512306 0.941360 0.623381 O\n0.697779 0.431069 0.151356 O\n0.309018 0.590893 0.854218 O\n0.528885 0.084734 0.354606 O\n",
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"formula_full": "Sr8 Mg1 Mn6 O20",
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"spacegroup": 1
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{
"id": "mp-1048628",
"created_at": "2022-09-04T14:41:00.673088Z",
"structure_string": "Sr3 Mg1 Mn2 S2 O5\n1.0\n-1.966864 1.966864 13.855762\n1.966864 -1.966864 13.855762\n1.966864 1.966864 -13.855762\nSr Mg Mn S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.638185 0.638185 0.000000 Sr\n0.361815 0.361815 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.071757 0.071757 0.000000 Mn\n0.928243 0.928243 0.000000 Mn\n0.193919 0.193919 0.000000 S\n0.806081 0.806081 0.000000 S\n0.079520 0.579520 0.500000 O\n0.580300 0.080300 0.500000 O\n0.919700 0.419700 0.500000 O\n0.420480 0.920480 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density_atomic": 0.0606323335636134,
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"formula_full": "Sr3 Mg1 Mn2 S2 O5",
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"energy": -89.03715131,
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"spacegroup": 119
},
{
"id": "mp-1048432",
"created_at": "2022-09-04T14:41:03.381310Z",
"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n-1.915760 1.915760 14.039373\n1.915760 -1.915760 14.039373\n1.915760 1.915760 -14.039373\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.367012 0.367012 0.000000 Y\n0.632988 0.632988 0.000000 Y\n0.750000 0.250000 0.500000 Mg\n0.065407 0.065407 0.000000 Mn\n0.934593 0.934593 0.000000 Mn\n0.193151 0.193151 0.000000 S\n0.806849 0.806849 0.000000 S\n0.592812 0.092812 0.500000 O\n0.907188 0.407188 0.500000 O\n0.091359 0.591359 0.500000 O\n0.408641 0.908641 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Y2 Mg1 Mn2 S2 O5",
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{
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"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n-1.981647 1.985594 11.257760\n1.981647 -1.985594 11.257760\n1.981647 1.985594 -11.257760\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.336753 0.836753 0.500000 Y\n0.663247 0.163247 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n0.091782 0.591782 0.500000 Mn\n0.908218 0.408218 0.500000 Mn\n0.205177 0.705177 0.500000 S\n0.794823 0.294823 0.500000 S\n0.605437 0.605437 0.000000 O\n0.394563 0.394563 0.000000 O\n0.092188 0.092188 0.000000 O\n0.907812 0.907812 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Y2 Mg1 Mn2 S2 O5",
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"spacegroup": 71
},
{
"id": "mp-1234714",
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"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n4.025177 -0.180047 -11.125251\n0.085483 3.622294 -11.009239\n-0.201229 0.193060 11.711886\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.255083 0.392961 0.999912 Y\n0.619773 0.687677 0.000126 Y\n0.808909 0.004955 0.000420 Mg\n0.053852 0.097067 0.999638 Mn\n0.317792 0.598821 0.003120 Mn\n0.151673 0.233289 0.000297 S\n0.718846 0.844966 0.999997 S\n0.000592 0.986132 0.997575 O\n0.569089 0.111504 0.498042 O\n0.788309 0.489537 0.487247 O\n0.070715 0.612880 0.501550 O\n0.300922 0.001322 0.512076 O\n",
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"formula_full": "Y2 Mg1 Mn2 S2 O5",
"formula_reduced": "Y2MgMn2S2O5",
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{
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"structure_string": "Mg8 Ta4 Mn4 O24\n1.0\n5.234073 0.026208 -0.000005\n0.864319 10.957825 -0.000078\n-0.000007 -0.000053 7.521164\nMg Ta Mn O\n8 4 4 24\ndirect\n0.019939 0.474502 0.250051 Mg\n0.019902 0.974484 0.249988 Mg\n0.980077 0.025499 0.749987 Mg\n0.980111 0.525527 0.750058 Mg\n0.500391 0.218671 0.250040 Mg\n0.500376 0.718635 0.249970 Mg\n0.499611 0.281323 0.749966 Mg\n0.499657 0.781360 0.750037 Mg\n0.999966 0.250012 0.000008 Ta\n0.999985 0.750025 0.000028 Ta\n0.000086 0.249970 0.500019 Ta\n0.000104 0.749979 0.500000 Ta\n0.499830 0.499915 0.999884 Mn\n0.500250 0.499966 0.500052 Mn\n0.499723 0.000149 0.000029 Mn\n0.500066 0.999935 0.499788 Mn\n0.137744 0.222907 0.749992 O\n0.137759 0.722949 0.750069 O\n0.862318 0.277067 0.250071 O\n0.862286 0.777039 0.249991 O\n0.629681 0.033835 0.249959 O\n0.629726 0.533797 0.249974 O\n0.370301 0.466160 0.749980 O\n0.370290 0.966203 0.749963 O\n0.823358 0.411618 0.564181 O\n0.823343 0.911582 0.564214 O\n0.176668 0.088443 0.435782 O\n0.176677 0.588482 0.435719 O\n0.823277 0.411570 0.935754 O\n0.823203 0.911602 0.935837 O\n0.176512 0.088456 0.064259 O\n0.176595 0.588416 0.064184 O\n0.302145 0.333030 0.429266 O\n0.302164 0.833046 0.429223 O\n0.697866 0.166946 0.929259 O\n0.697910 0.666943 0.929272 O\n0.698039 0.166915 0.570762 O\n0.698050 0.666907 0.570794 O\n0.302021 0.333065 0.070795 O\n0.301993 0.833070 0.070795 O\n",
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"elements": [
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"volume": 431.19889105188537,
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"formula_full": "Mg8 Ta4 Mn4 O24",
"formula_reduced": "Mg2TaMnO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:50.695000Z",
"spacegroup": 11
},
{
"id": "mp-1046101",
"created_at": "2022-09-04T14:45:27.874875Z",
"structure_string": "Mg8 Ta8 Mn4 O32\n1.0\n5.232039 -0.001465 -0.032401\n-0.018451 11.558154 -3.547966\n-0.009164 -0.034571 10.180123\nMg Ta Mn O\n8 8 4 32\ndirect\n0.755847 0.207169 0.546066 Mg\n0.755845 0.707163 0.546056 Mg\n0.745220 0.434821 0.456201 Mg\n0.745230 0.934817 0.456201 Mg\n0.245222 0.292636 0.456162 Mg\n0.245221 0.792630 0.456152 Mg\n0.255787 0.065088 0.546190 Mg\n0.255794 0.565085 0.546185 Mg\n0.741234 0.140975 0.237963 Ta\n0.741255 0.640978 0.237946 Ta\n0.759814 0.022340 0.764374 Ta\n0.759845 0.522328 0.764366 Ta\n0.259815 0.358968 0.764293 Ta\n0.259811 0.858982 0.764278 Ta\n0.241305 0.477736 0.238066 Ta\n0.241306 0.977714 0.238059 Ta\n0.750407 0.827819 0.001206 Mn\n0.250349 0.172330 0.001199 Mn\n0.750369 0.327831 0.001258 Mn\n0.250520 0.672296 0.001064 Mn\n0.072134 0.090730 0.148839 O\n0.072146 0.590734 0.148825 O\n0.429059 0.016484 0.853569 O\n0.429074 0.516477 0.853560 O\n0.929056 0.409393 0.853586 O\n0.929053 0.909399 0.853579 O\n0.572029 0.483466 0.148691 O\n0.572023 0.983465 0.148688 O\n0.594063 0.216317 0.123409 O\n0.594062 0.716315 0.123397 O\n0.906735 0.154946 0.878963 O\n0.906753 0.654938 0.878958 O\n0.406685 0.283653 0.878959 O\n0.406682 0.783652 0.878938 O\n0.094037 0.345231 0.123440 O\n0.094048 0.845219 0.123422 O\n0.453846 0.145906 0.375873 O\n0.453844 0.645902 0.375865 O\n0.047218 0.458415 0.626418 O\n0.047215 0.958414 0.626420 O\n0.953810 0.041562 0.375955 O\n0.953807 0.541564 0.375956 O\n0.547182 0.353908 0.626393 O\n0.547182 0.853908 0.626387 O\n0.379695 0.419542 0.385467 O\n0.379702 0.919542 0.385474 O\n0.121268 0.227253 0.616846 O\n0.121267 0.727253 0.616843 O\n0.621295 0.080347 0.616863 O\n0.621299 0.580348 0.616870 O\n0.879711 0.272662 0.385468 O\n0.879705 0.772659 0.385463 O\n",
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],
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"formula_full": "Mg8 Ta8 Mn4 O32",
"formula_reduced": "Mg2Ta2MnO8",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:36:54.197000Z",
"spacegroup": 15
},
{
"id": "mp-1210629",
"created_at": "2022-09-04T14:40:59.074549Z",
"structure_string": "Mg4 Ta4 Mn4 O18\n1.0\n2.649705 -4.589424 0.000000\n2.649705 4.589424 0.000000\n0.000000 0.000000 14.448296\nMg Ta Mn O\n4 4 4 18\ndirect\n0.333333 0.666667 0.808027 Mg\n0.666667 0.333333 0.191973 Mg\n0.666667 0.333333 0.691973 Mg\n0.333333 0.666667 0.308027 Mg\n0.000000 0.000000 0.645499 Ta\n0.000000 0.000000 0.354501 Ta\n0.000000 0.000000 0.854501 Ta\n0.000000 0.000000 0.145499 Ta\n0.333333 0.666667 0.519559 Mn\n0.666667 0.333333 0.480441 Mn\n0.666667 0.333333 0.980441 Mn\n0.333333 0.666667 0.019559 Mn\n0.286965 0.000000 0.750000 O\n0.713035 0.000000 0.250000 O\n0.000000 0.286965 0.750000 O\n0.000000 0.713035 0.250000 O\n0.713035 0.713035 0.750000 O\n0.286965 0.286965 0.250000 O\n0.342537 0.308556 0.588273 O\n0.657463 0.691444 0.411727 O\n0.691444 0.033981 0.588273 O\n0.308556 0.342537 0.911727 O\n0.308556 0.966019 0.411727 O\n0.691444 0.657463 0.088273 O\n0.966019 0.657463 0.588273 O\n0.033981 0.691444 0.911727 O\n0.033981 0.342537 0.411727 O\n0.966019 0.308556 0.088273 O\n0.657463 0.966019 0.911727 O\n0.342537 0.033981 0.088273 O\n",
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],
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"density": 6.279007316634083,
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"volume": 351.4004665136825,
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"formula_full": "Mg4 Ta4 Mn4 O18",
"formula_reduced": "Mg2Ta2Mn2O9",
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"updated_at": "2021-11-28T01:34:59.016000Z",
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}
]
}