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{
"id": "mp-1093548",
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{
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"structure_string": "Cs8 Ag4 Br12\n1.0\n4.820438 0.000000 0.000000\n0.000000 14.089742 0.000000\n0.000000 0.000000 14.656885\nCs Ag Br\n8 4 12\ndirect\n0.750000 0.988574 0.825945 Cs\n0.250000 0.172446 0.519065 Cs\n0.750000 0.827554 0.480935 Cs\n0.750000 0.488574 0.674055 Cs\n0.250000 0.511426 0.325945 Cs\n0.250000 0.011426 0.174055 Cs\n0.750000 0.327554 0.019065 Cs\n0.250000 0.672446 0.980935 Cs\n0.250000 0.255158 0.804238 Ag\n0.750000 0.244842 0.304238 Ag\n0.250000 0.755158 0.695762 Ag\n0.750000 0.744842 0.195762 Ag\n0.250000 0.137855 0.950874 Br\n0.750000 0.224832 0.712068 Br\n0.750000 0.862145 0.049126 Br\n0.250000 0.440306 0.859668 Br\n0.250000 0.775168 0.287932 Br\n0.750000 0.724832 0.787932 Br\n0.250000 0.275168 0.212068 Br\n0.250000 0.637855 0.549126 Br\n0.750000 0.059694 0.359668 Br\n0.750000 0.559694 0.140332 Br\n0.750000 0.362145 0.450874 Br\n0.250000 0.940306 0.640332 Br\n",
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"updated_at": "2021-11-28T01:38:22.362000Z",
"spacegroup": 62
},
{
"id": "mp-600256",
"created_at": "2022-09-04T14:47:55.094704Z",
"structure_string": "Mn4 H36 C16 N4 O24\n1.0\n8.333396 -0.005571 -0.003483\n-0.005764 8.583728 -0.003958\n-0.004988 -0.005551 11.978719\nMn H C N O\n4 36 16 4 24\ndirect\n0.500054 0.499976 0.000044 Mn\n0.499969 0.499923 0.500003 Mn\n0.000024 0.999993 0.999997 Mn\n0.999792 0.999896 0.499943 Mn\n0.655380 0.085358 0.249914 H\n0.487232 0.145378 0.679654 H\n0.012887 0.644689 0.679560 H\n0.522702 0.861315 0.824864 H\n0.977121 0.361204 0.824808 H\n0.486487 0.145579 0.820756 H\n0.022880 0.638807 0.175195 H\n0.282192 0.779203 0.037719 H\n0.072406 0.000714 0.749360 H\n0.778930 0.715065 0.962725 H\n0.221071 0.284988 0.037298 H\n0.987116 0.355314 0.320440 H\n0.422780 0.499728 0.751201 H\n0.022810 0.638855 0.324746 H\n0.844869 0.585086 0.249833 H\n0.522923 0.861795 0.675426 H\n0.777792 0.720073 0.535240 H\n0.717806 0.220889 0.962329 H\n0.222174 0.279940 0.464743 H\n0.278129 0.779950 0.464580 H\n0.513524 0.854421 0.179244 H\n0.477074 0.138210 0.324577 H\n0.346280 0.911902 0.249449 H\n0.155133 0.414922 0.750170 H\n0.927612 0.999293 0.250610 H\n0.977194 0.361154 0.675257 H\n0.653718 0.088106 0.750558 H\n0.577259 0.500285 0.248862 H\n0.512761 0.854630 0.320344 H\n0.013599 0.644679 0.821027 H\n0.721885 0.220061 0.535423 H\n0.477296 0.138689 0.175138 H\n0.845485 0.587045 0.748556 H\n0.344620 0.914651 0.750086 H\n0.154517 0.412962 0.251449 H\n0.986409 0.355326 0.178978 H\n0.976099 0.580942 0.249920 C\n0.023902 0.419070 0.750085 C\n0.778284 0.287779 0.029859 C\n0.475811 0.919310 0.750217 C\n0.215796 0.715412 0.532133 C\n0.284747 0.215880 0.532460 C\n0.524190 0.080695 0.249786 C\n0.059325 0.979682 0.249722 C\n0.784212 0.284577 0.467857 C\n0.713958 0.776999 0.030657 C\n0.940682 0.020319 0.750218 C\n0.554809 0.518790 0.754591 C\n0.286082 0.223054 0.969375 C\n0.445232 0.481231 0.245428 C\n0.221785 0.712235 0.970167 C\n0.715153 0.784055 0.467514 C\n0.970298 0.584639 0.750139 N\n0.529052 0.085206 0.750481 N\n0.029707 0.415372 0.249864 N\n0.470948 0.914802 0.249520 N\n0.870092 0.031714 0.843647 O\n0.912318 0.235810 0.065824 O\n0.281421 0.595390 0.572178 O\n0.129913 0.968325 0.156307 O\n0.080728 0.768416 0.564707 O\n0.377171 0.472480 0.151093 O\n0.580101 0.720440 0.062834 O\n0.420112 0.269112 0.564558 O\n0.780755 0.903858 0.426819 O\n0.132132 0.968098 0.342403 O\n0.224835 0.101322 0.928252 O\n0.369206 0.467577 0.336868 O\n0.087729 0.764159 0.934171 O\n0.775249 0.898752 0.071724 O\n0.622849 0.527562 0.848928 O\n0.630800 0.532407 0.663134 O\n0.219083 0.096080 0.573093 O\n0.919249 0.231535 0.435256 O\n0.718602 0.404618 0.427828 O\n0.419962 0.279585 0.937221 O\n0.579807 0.730764 0.435468 O\n0.711886 0.408990 0.067171 O\n0.288164 0.591038 0.932857 O\n0.867873 0.031865 0.657561 O\n",
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"elements": [
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"H",
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],
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"density": 1.721323336149349,
"density_atomic": 0.09803277698837176,
"volume": 856.856273794669,
"volume_molar": 6.142987014143567,
"formula_full": "Mn4 H36 C16 N4 O24",
"formula_reduced": "MnH9C4NO6",
"formula_anonymous": "ABC4D6E9",
"energy": -542.83443962,
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"updated_at": "2021-11-28T01:38:18.724000Z",
"spacegroup": 2
},
{
"id": "mp-31560",
"created_at": "2022-09-04T14:48:02.036415Z",
"structure_string": "Li4 Co2 P8 O24\n1.0\n9.288737 0.000000 0.000000\n0.000000 7.566138 0.000000\n0.000000 4.702637 7.244272\nLi Co P O\n4 2 8 24\ndirect\n0.339202 0.218530 0.653411 Li\n0.839202 0.781470 0.846589 Li\n0.160798 0.218530 0.153411 Li\n0.660798 0.781470 0.346589 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.091227 0.544341 0.767782 P\n0.286570 0.785739 0.878475 P\n0.408773 0.544341 0.267782 P\n0.591227 0.455659 0.732218 P\n0.713430 0.214261 0.121525 P\n0.213430 0.785739 0.378475 P\n0.908773 0.455659 0.232218 P\n0.786570 0.214261 0.621525 P\n0.955272 0.647936 0.765612 O\n0.044728 0.352064 0.234388 O\n0.173144 0.898693 0.913706 O\n0.396770 0.931244 0.737762 O\n0.771109 0.364001 0.184389 O\n0.131416 0.608097 0.561832 O\n0.631416 0.391903 0.938168 O\n0.603230 0.068756 0.262238 O\n0.393245 0.307785 0.390758 O\n0.868584 0.391903 0.438168 O\n0.228891 0.635999 0.815611 O\n0.106755 0.307785 0.890758 O\n0.893245 0.692215 0.109242 O\n0.103230 0.931244 0.237762 O\n0.896770 0.068756 0.762238 O\n0.326856 0.898693 0.413706 O\n0.455272 0.352064 0.734388 O\n0.544728 0.647936 0.265612 O\n0.673144 0.101307 0.586294 O\n0.826856 0.101307 0.086294 O\n0.606755 0.692215 0.609242 O\n0.368584 0.608097 0.061832 O\n0.728891 0.364001 0.684389 O\n0.271109 0.635999 0.315611 O\n",
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"formula_full": "Li4 Co2 P8 O24",
"formula_reduced": "Li2Co(PO3)4",
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{
"id": "mp-1193860",
"created_at": "2022-09-04T14:47:58.866998Z",
"structure_string": "Cs2 In2 Se4 O20\n1.0\n-2.055335 7.206818 0.000000\n4.826792 -0.112330 7.160869\n4.826792 -0.112330 -7.160869\nCs In Se O\n2 2 4 20\ndirect\n0.750000 0.386105 0.613895 Cs\n0.250000 0.613895 0.386105 Cs\n0.750000 0.823802 0.176198 In\n0.250000 0.176198 0.823802 In\n0.820015 0.898767 0.617978 Se\n0.679985 0.382022 0.101233 Se\n0.179985 0.101233 0.382022 Se\n0.320015 0.617978 0.898767 Se\n0.678066 0.862027 0.426973 O\n0.821934 0.573027 0.137973 O\n0.321934 0.137973 0.573027 O\n0.178066 0.426973 0.862027 O\n0.951293 0.104701 0.701303 O\n0.548707 0.298697 0.895299 O\n0.048707 0.895299 0.298697 O\n0.451293 0.701303 0.104701 O\n0.961117 0.764879 0.591682 O\n0.538883 0.408318 0.235121 O\n0.038883 0.235121 0.408318 O\n0.461117 0.591682 0.764879 O\n0.674888 0.877785 0.740458 O\n0.825112 0.259542 0.122215 O\n0.325112 0.122215 0.259542 O\n0.174888 0.740458 0.877785 O\n0.736318 0.095199 0.256362 O\n0.763682 0.743638 0.904801 O\n0.263682 0.904801 0.743638 O\n0.236318 0.256362 0.095199 O\n",
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{
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"structure_string": "Cu4 I4\n1.0\n8.577543 0.000000 0.000000\n0.000000 4.285971 0.000000\n0.000000 4.289747 6.065519\nCu I\n4 4\ndirect\n0.377027 0.839560 0.723716 Cu\n0.622973 0.839560 0.223716 Cu\n0.870330 0.771623 0.739374 Cu\n0.129670 0.771623 0.239374 Cu\n0.373677 0.077197 0.977881 I\n0.626323 0.077197 0.477881 I\n0.876619 0.030320 0.986128 I\n0.123381 0.030320 0.486128 I\n",
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{
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"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
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"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
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{
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"structure_string": "Sr1 Mg14 Co1 O16\n1.0\n8.661348 0.000000 0.000000\n0.000000 8.661348 0.000000\n0.000000 0.000000 4.377578\nSr Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248820 0.500000 Mg\n0.000000 0.751180 0.500000 Mg\n0.500000 0.240218 0.500000 Mg\n0.500000 0.759782 0.500000 Mg\n0.248820 0.000000 0.500000 Mg\n0.240218 0.500000 0.500000 Mg\n0.751180 0.000000 0.500000 Mg\n0.759782 0.500000 0.500000 Mg\n0.243589 0.243589 0.000000 Mg\n0.243589 0.756411 0.000000 Mg\n0.756411 0.243589 0.000000 Mg\n0.756411 0.756411 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.248485 0.000000 0.000000 O\n0.228510 0.500000 0.000000 O\n0.751515 0.000000 0.000000 O\n0.771490 0.500000 0.000000 O\n0.249211 0.249211 0.500000 O\n0.249211 0.750789 0.500000 O\n0.750789 0.249211 0.500000 O\n0.750789 0.750789 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 0.248485 0.000000 O\n0.000000 0.751515 0.000000 O\n0.500000 0.228510 0.000000 O\n0.500000 0.771490 0.000000 O\n",
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