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{
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{
"id": "mp-582799",
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"structure_string": "Eu1 Al4\n1.0\n-2.184362 2.184362 5.651085\n2.184362 -2.184362 5.651085\n2.184362 2.184362 -5.651085\nEu Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.613615 0.613615 0.000000 Al\n0.386384 0.386384 0.000000 Al\n",
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{
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},
{
"id": "mp-772526",
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"structure_string": "Li24 Mn4 B12 O36\n1.0\n16.359576 0.000000 0.000000\n0.000000 6.978579 0.000000\n0.000000 1.843078 6.742352\nLi Mn B O\n24 4 12 36\ndirect\n0.007488 0.329966 0.062446 Li\n0.448883 0.416932 0.144871 Li\n0.492512 0.829966 0.062446 Li\n0.539224 0.045753 0.316180 Li\n0.051117 0.916932 0.144871 Li\n0.299079 0.379599 0.268571 Li\n0.960776 0.545753 0.316180 Li\n0.709808 0.050157 0.396757 Li\n0.048111 0.168563 0.458974 Li\n0.200921 0.879599 0.268571 Li\n0.790192 0.550157 0.396757 Li\n0.451889 0.668563 0.458974 Li\n0.548111 0.331437 0.541026 Li\n0.209808 0.449843 0.603243 Li\n0.799079 0.120401 0.731429 Li\n0.951889 0.831437 0.541026 Li\n0.290192 0.949843 0.603243 Li\n0.039224 0.454247 0.683820 Li\n0.700921 0.620401 0.731429 Li\n0.948883 0.083068 0.855129 Li\n0.460776 0.954247 0.683820 Li\n0.507488 0.170034 0.937554 Li\n0.551117 0.583068 0.855129 Li\n0.992512 0.670034 0.937554 Li\n0.805397 0.322748 0.057515 Mn\n0.694603 0.822748 0.057515 Mn\n0.305397 0.177252 0.942485 Mn\n0.194603 0.677252 0.942485 Mn\n0.634804 0.358645 0.081858 B\n0.865196 0.858645 0.081858 B\n0.130657 0.508318 0.270753 B\n0.891000 0.195691 0.422107 B\n0.369343 0.008318 0.270753 B\n0.609000 0.695691 0.422107 B\n0.391000 0.304309 0.577893 B\n0.630657 0.991682 0.729247 B\n0.109000 0.804309 0.577893 B\n0.869343 0.491682 0.729247 B\n0.134804 0.141355 0.918142 B\n0.365196 0.641355 0.918142 B\n0.344318 0.445905 0.996434 O\n0.411780 0.040653 0.092605 O\n0.553278 0.305640 0.113514 O\n0.694982 0.212514 0.115993 O\n0.155682 0.945905 0.996434 O\n0.088220 0.540653 0.092605 O\n0.288447 0.078674 0.242107 O\n0.946722 0.805640 0.113514 O\n0.805018 0.712514 0.115993 O\n0.954946 0.271759 0.300746 O\n0.211553 0.578674 0.242107 O\n0.545054 0.771759 0.300746 O\n0.810493 0.253847 0.358188 O\n0.403672 0.434752 0.394421 O\n0.600419 0.076216 0.544905 O\n0.100419 0.423784 0.455095 O\n0.689507 0.753847 0.358188 O\n0.903672 0.065248 0.605579 O\n0.096328 0.934752 0.394421 O\n0.310493 0.246153 0.641812 O\n0.899581 0.576216 0.544905 O\n0.399581 0.923784 0.455095 O\n0.596328 0.565248 0.605579 O\n0.189507 0.746153 0.641812 O\n0.454946 0.228241 0.699254 O\n0.788447 0.421326 0.757893 O\n0.045054 0.728241 0.699254 O\n0.194982 0.287486 0.884007 O\n0.053278 0.194360 0.886486 O\n0.711553 0.921326 0.757893 O\n0.911780 0.459347 0.907395 O\n0.844318 0.054095 0.003566 O\n0.305018 0.787486 0.884007 O\n0.446722 0.694360 0.886486 O\n0.588220 0.959347 0.907395 O\n0.655682 0.554095 0.003566 O\n",
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"density_atomic": 0.09873318052111102,
"volume": 769.7513601696419,
"volume_molar": 6.099409264661896,
"formula_full": "Li24 Mn4 B12 O36",
"formula_reduced": "Li6Mn(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -530.1752393300001,
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{
"id": "mp-1522665",
"created_at": "2022-09-04T14:45:15.864197Z",
"structure_string": "Ba8 V4 Bi4 O24\n1.0\n8.480637 -0.000000 0.000000\n-0.000000 8.480637 0.000000\n-0.000000 0.000000 8.480637\nBa V Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 V\n0.250000 0.750000 0.750000 V\n0.750000 0.250000 0.750000 V\n0.750000 0.750000 0.250000 V\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.233258 0.268150 0.475476 O\n0.233258 0.731850 0.524524 O\n0.766742 0.268150 0.524524 O\n0.766742 0.731850 0.475476 O\n0.268150 0.475476 0.233258 O\n0.731850 0.524524 0.233258 O\n0.268150 0.524524 0.766742 O\n0.731850 0.475476 0.766742 O\n0.475476 0.233258 0.268150 O\n0.524524 0.233258 0.731850 O\n0.524524 0.766742 0.268150 O\n0.475476 0.766742 0.731850 O\n0.266742 0.231850 0.024524 O\n0.266742 0.768150 0.975476 O\n0.733258 0.231850 0.975476 O\n0.733258 0.768150 0.024524 O\n0.231850 0.024524 0.266742 O\n0.768150 0.975476 0.266742 O\n0.231850 0.975476 0.733258 O\n0.768150 0.024524 0.733258 O\n0.024524 0.266742 0.231850 O\n0.975476 0.266742 0.768150 O\n0.975476 0.733258 0.231850 O\n0.024524 0.733258 0.768150 O\n",
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"density": 6.866865717503506,
"density_atomic": 0.06558047656884912,
"volume": 609.9376230974218,
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"formula_full": "Ba8 V4 Bi4 O24",
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"spacegroup": 201
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{
"id": "mp-1246725",
"created_at": "2022-09-04T14:45:15.865956Z",
"structure_string": "Cr16 Te12 N8\n1.0\n6.495300 0.000000 -0.000000\n0.000000 10.646260 0.000000\n-0.000000 0.000000 9.849614\nCr Te N\n16 12 8\ndirect\n0.587945 0.250000 0.879884 Cr\n0.087945 0.250000 0.620116 Cr\n0.412055 0.750000 0.120116 Cr\n0.912055 0.750000 0.379884 Cr\n0.802920 0.250000 0.413238 Cr\n0.302920 0.250000 0.086762 Cr\n0.197080 0.750000 0.586762 Cr\n0.697080 0.750000 0.913238 Cr\n0.690356 0.474384 0.067238 Cr\n0.190356 0.025616 0.432762 Cr\n0.309644 0.974384 0.932762 Cr\n0.809644 0.525616 0.567238 Cr\n0.309644 0.525616 0.932762 Cr\n0.809644 0.974384 0.567238 Cr\n0.690356 0.025616 0.067238 Cr\n0.190356 0.474384 0.432762 Cr\n0.886932 0.250000 0.147967 Te\n0.386932 0.250000 0.352033 Te\n0.113068 0.750000 0.852033 Te\n0.613068 0.750000 0.647967 Te\n0.575762 0.570345 0.324566 Te\n0.075762 0.929655 0.175434 Te\n0.424238 0.070345 0.675434 Te\n0.924238 0.429655 0.824566 Te\n0.424238 0.429655 0.675434 Te\n0.924238 0.070345 0.824566 Te\n0.575762 0.929655 0.324566 Te\n0.075762 0.570345 0.175434 Te\n0.549080 0.623091 0.998007 N\n0.049080 0.876909 0.501993 N\n0.450920 0.123091 0.001993 N\n0.950920 0.376909 0.498007 N\n0.450920 0.376909 0.001993 N\n0.950920 0.123091 0.498007 N\n0.549080 0.876909 0.998007 N\n0.049080 0.623091 0.501993 N\n",
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"formula_full": "Cr16 Te12 N8",
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{
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"structure_string": "Mg2 Mn8 O16\n1.0\n6.085807 0.000000 0.000000\n0.000000 6.091484 0.000000\n0.000000 5.933877 8.161993\nMg Mn O\n2 8 16\ndirect\n0.249268 0.128789 0.125268 Mg\n0.750732 0.128789 0.625268 Mg\n0.495146 0.501889 0.749747 Mn\n0.999034 0.505176 0.245061 Mn\n0.000966 0.505176 0.745061 Mn\n0.504854 0.501889 0.249747 Mn\n0.238439 0.996162 0.502005 Mn\n0.761561 0.996162 0.002005 Mn\n0.243536 0.501484 0.503316 Mn\n0.756464 0.501484 0.003316 Mn\n0.221986 0.737460 0.732782 O\n0.778014 0.737460 0.232782 O\n0.230945 0.298077 0.737383 O\n0.769055 0.298077 0.237383 O\n0.458127 0.717448 0.515799 O\n0.979177 0.709955 0.014106 O\n0.020823 0.709955 0.514106 O\n0.541873 0.717448 0.015799 O\n0.241713 0.716114 0.258675 O\n0.758287 0.716114 0.758675 O\n0.237070 0.260592 0.264299 O\n0.762930 0.260592 0.764299 O\n0.472413 0.276283 0.490135 O\n0.977457 0.275736 0.986703 O\n0.022543 0.275736 0.486703 O\n0.527587 0.276283 0.990135 O\n",
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{
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"structure_string": "Ba6 Y3 W6 F33\n1.0\n3.941058 -6.826113 0.000000\n3.941058 6.826113 0.000000\n0.000000 0.000000 15.158627\nBa Y W F\n6 3 6 33\ndirect\n0.874035 0.919215 0.675626 Ba\n0.495412 0.194464 0.802202 Ba\n0.045180 0.125965 0.008959 Ba\n0.805536 0.300947 0.468868 Ba\n0.699053 0.504588 0.135535 Ba\n0.080785 0.954820 0.342292 Ba\n0.537871 0.701109 0.885927 Y\n0.163238 0.462129 0.219261 Y\n0.298891 0.836762 0.552594 Y\n0.008354 0.634881 0.897860 W\n0.103217 0.492752 0.733925 W\n0.507248 0.610464 0.400592 W\n0.626527 0.991646 0.231193 W\n0.389536 0.896783 0.067258 W\n0.365119 0.373473 0.564527 W\n0.088487 0.822725 0.070943 F\n0.793676 0.358057 0.926201 F\n0.734237 0.911513 0.404277 F\n0.413335 0.076374 0.453880 F\n0.829031 0.905837 0.191510 F\n0.224741 0.245375 0.165363 F\n0.923626 0.336961 0.120547 F\n0.754625 0.979365 0.832029 F\n0.076806 0.170969 0.524843 F\n0.648284 0.923269 0.007668 F\n0.663039 0.586665 0.787214 F\n0.177275 0.265763 0.737610 F\n0.751821 0.667743 0.970264 F\n0.441566 0.178503 0.035185 F\n0.915922 0.248179 0.303598 F\n0.641943 0.435619 0.592868 F\n0.328111 0.822308 0.916082 F\n0.274986 0.351716 0.341001 F\n0.275803 0.679110 0.416203 F\n0.332257 0.084078 0.636931 F\n0.403308 0.724197 0.749536 F\n0.821497 0.263064 0.701852 F\n0.736936 0.558434 0.368519 F\n0.494197 0.671889 0.249415 F\n0.076731 0.725014 0.674335 F\n0.094163 0.923194 0.858176 F\n0.564381 0.206324 0.259534 F\n0.344262 0.386663 0.909131 F\n0.042401 0.655738 0.242464 F\n0.320890 0.596692 0.082869 F\n0.020635 0.775259 0.498696 F\n0.177692 0.505803 0.582749 F\n0.613337 0.957599 0.575798 F\n",
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{
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{
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"formula_full": "H40 C8 N8 O24",
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"updated_at": "2021-11-28T01:36:58.476000Z",
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},
{
"id": "mp-1097482",
"created_at": "2022-09-04T14:45:15.874784Z",
"structure_string": "Sr1 La1 Cd2\n1.0\n-6.168746 6.727136 8.667369\n6.168746 -6.727136 8.667369\n6.168746 6.727136 -8.667369\nSr La Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.261958 0.000000 0.261958 Cd\n0.738042 0.000000 0.738042 Cd\n",
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],
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"formula_full": "Sr1 La1 Cd2",
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{
"id": "mp-1183216",
"created_at": "2022-09-04T14:45:15.875648Z",
"structure_string": "Al2 Cu6\n1.0\n2.603645 -4.509645 0.000000\n2.603645 4.509645 0.000000\n0.000000 0.000000 4.235207\nAl Cu\n2 6\ndirect\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.165834 0.331668 0.250000 Cu\n0.668332 0.834166 0.250000 Cu\n0.165834 0.834166 0.250000 Cu\n0.834166 0.668332 0.750000 Cu\n0.331668 0.165834 0.750000 Cu\n0.834166 0.165834 0.750000 Cu\n",
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{
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]
}