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{
"id": "mp-1078539",
"created_at": "2022-09-04T14:41:27.597860Z",
"structure_string": "Sr2 Mg1 Mo1 O6\n1.0\n-2.819724 2.819724 4.019856\n2.819724 -2.819724 4.019856\n2.819724 2.819724 -4.019856\nSr Mg Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mo\n0.758177 0.758177 0.000000 O\n0.241823 0.241823 0.000000 O\n0.791174 0.726173 0.517347 O\n0.208826 0.273827 0.482653 O\n0.726173 0.208826 0.935000 O\n0.273827 0.791174 0.065000 O\n",
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"formula_full": "Sr2 Mg1 Mo1 O6",
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"spacegroup": 87
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{
"id": "mp-1188952",
"created_at": "2022-09-04T14:41:24.032554Z",
"structure_string": "Sm4 Ge10 Pt6\n1.0\n-3.160928 5.135766 5.942595\n3.160928 -5.135766 5.942595\n3.160928 5.135766 -5.942595\nSm Ge Pt\n4 10 6\ndirect\n0.598687 0.369182 0.229505 Sm\n0.401313 0.630818 0.770495 Sm\n0.139677 0.869182 0.270495 Sm\n0.860323 0.130818 0.729505 Sm\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.227943 0.477943 0.250000 Ge\n0.772057 0.022057 0.250000 Ge\n0.772057 0.522057 0.750000 Ge\n0.227943 0.977943 0.750000 Ge\n0.950006 0.604893 0.345113 Ge\n0.049994 0.395107 0.654887 Ge\n0.259779 0.104893 0.154887 Ge\n0.740221 0.895107 0.845113 Ge\n0.000000 0.750000 0.750000 Pt\n0.000000 0.250000 0.250000 Pt\n0.527487 0.138694 0.388792 Pt\n0.472513 0.861306 0.611208 Pt\n0.749902 0.638694 0.111208 Pt\n0.250098 0.361306 0.888792 Pt\n",
"nsites": 20,
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"elements": [
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"density": 10.750913763146894,
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"volume": 385.8832751525463,
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"formula_full": "Sm4 Ge10 Pt6",
"formula_reduced": "Sm2Ge5Pt3",
"formula_anonymous": "A2B3C5",
"energy": -117.664091,
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"updated_at": "2021-11-28T01:35:21.218000Z",
"spacegroup": 72
},
{
"id": "mp-14378",
"created_at": "2022-09-04T14:41:33.035839Z",
"structure_string": "Li24 Al6 Si8\n1.0\n-5.260244 5.260244 5.260244\n5.260244 -5.260244 5.260244\n5.260244 5.260244 -5.260244\nLi Al Si\n24 6 8\ndirect\n0.653945 0.190280 0.268787 Li\n0.614842 0.346055 0.036335 Li\n0.809720 0.578507 0.463665 Li\n0.921493 0.731213 0.885158 Li\n0.578507 0.463665 0.809720 Li\n0.036335 0.614842 0.346055 Li\n0.731213 0.885158 0.921493 Li\n0.963665 0.078507 0.309720 Li\n0.385158 0.231213 0.421493 Li\n0.231213 0.421493 0.385158 Li\n0.114842 0.536335 0.846055 Li\n0.268787 0.653945 0.190280 Li\n0.190280 0.268787 0.653945 Li\n0.309720 0.963665 0.078507 Li\n0.536335 0.846055 0.114842 Li\n0.421493 0.385158 0.231213 Li\n0.846055 0.114842 0.536335 Li\n0.078507 0.309720 0.963665 Li\n0.690280 0.153945 0.768787 Li\n0.346055 0.036335 0.614842 Li\n0.463665 0.809720 0.578507 Li\n0.885158 0.921493 0.731213 Li\n0.153945 0.768787 0.690280 Li\n0.768787 0.690280 0.153945 Li\n0.625000 0.750000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.250000 0.125000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.875000 0.250000 0.125000 Al\n0.500000 0.000000 0.408406 Si\n0.908406 0.500000 0.000000 Si\n0.000000 0.908406 0.500000 Si\n0.591594 0.591594 0.591594 Si\n0.000000 0.408406 0.500000 Si\n0.091594 0.091594 0.091594 Si\n0.408406 0.500000 0.000000 Si\n0.500000 0.000000 0.908406 Si\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Al",
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],
"chemical_system": "Al-Li-Si",
"density": 1.5776840377499743,
"density_atomic": 0.06526884632523286,
"volume": 582.2073184907705,
"volume_molar": 9.226669535404135,
"formula_full": "Li24 Al6 Si8",
"formula_reduced": "Li12Al3Si4",
"formula_anonymous": "A3B4C12",
"energy": -116.71222254,
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"updated_at": "2021-11-28T01:35:23.986000Z",
"spacegroup": 220
},
{
"id": "mp-10849",
"created_at": "2022-09-04T14:41:24.061403Z",
"structure_string": "As4 Pd4 Se4\n1.0\n6.189423 0.000000 0.000000\n0.000000 6.189423 0.000000\n0.000000 0.000000 6.189423\nAs Pd Se\n4 4 4\ndirect\n0.116619 0.883381 0.383381 As\n0.883381 0.383381 0.116619 As\n0.616619 0.616619 0.616619 As\n0.383381 0.116619 0.883381 As\n0.993192 0.506808 0.493192 Pd\n0.506808 0.493192 0.993192 Pd\n0.493192 0.993192 0.506808 Pd\n0.006808 0.006808 0.006808 Pd\n0.113388 0.613388 0.886612 Se\n0.886612 0.113388 0.613388 Se\n0.613388 0.886612 0.113388 Se\n0.386612 0.386612 0.386612 Se\n",
"nsites": 12,
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"elements": [
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"Pd",
"Se"
],
"chemical_system": "As-Pd-Se",
"density": 7.291811497962081,
"density_atomic": 0.05060934921409158,
"volume": 237.1103400131994,
"volume_molar": 11.899265360091228,
"formula_full": "As4 Pd4 Se4",
"formula_reduced": "AsPdSe",
"formula_anonymous": "ABC",
"energy": -59.509349400000005,
"energy_per_atom": -4.95911245,
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"total_magnetization": 9.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.623000Z",
"spacegroup": 198
},
{
"id": "mp-504536",
"created_at": "2022-09-04T14:41:33.062793Z",
"structure_string": "Cu16 Sn4 S16\n1.0\n6.437030 0.000000 0.000000\n0.000000 7.636074 0.000000\n0.000000 0.000000 13.648388\nCu Sn S\n16 4 16\ndirect\n0.940774 0.250000 0.158171 Cu\n0.625512 0.488900 0.834953 Cu\n0.440774 0.750000 0.341829 Cu\n0.608776 0.250000 0.067465 Cu\n0.125512 0.511100 0.665047 Cu\n0.059226 0.750000 0.841829 Cu\n0.625512 0.011100 0.834953 Cu\n0.874488 0.488900 0.334953 Cu\n0.874488 0.011100 0.334953 Cu\n0.374488 0.511100 0.165047 Cu\n0.125512 0.988900 0.665047 Cu\n0.559226 0.250000 0.658171 Cu\n0.374488 0.988900 0.165047 Cu\n0.108776 0.750000 0.432535 Cu\n0.391224 0.750000 0.932535 Cu\n0.891224 0.250000 0.567465 Cu\n0.874361 0.750000 0.086028 Sn\n0.125639 0.250000 0.913972 Sn\n0.625639 0.750000 0.586028 Sn\n0.374361 0.250000 0.413972 Sn\n0.243964 0.250000 0.586733 S\n0.236765 0.507311 0.322804 S\n0.263235 0.992689 0.822804 S\n0.260386 0.750000 0.084051 S\n0.739614 0.250000 0.915949 S\n0.256036 0.250000 0.086733 S\n0.736765 0.492689 0.177196 S\n0.263235 0.507311 0.822804 S\n0.743964 0.750000 0.913267 S\n0.756036 0.750000 0.413267 S\n0.736765 0.007311 0.177196 S\n0.760386 0.250000 0.415949 S\n0.763235 0.492689 0.677196 S\n0.236765 0.992689 0.322804 S\n0.763235 0.007311 0.677196 S\n0.239614 0.750000 0.584051 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.961845851464949,
"density_atomic": 0.05366182997949367,
"volume": 670.8679151224817,
"volume_molar": 11.222391711764772,
"formula_full": "Cu16 Sn4 S16",
"formula_reduced": "Cu4SnS4",
"formula_anonymous": "AB4C4",
"energy": -164.35957343,
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"updated_at": "2021-11-28T01:35:29.152000Z",
"spacegroup": 62
},
{
"id": "mp-1191958",
"created_at": "2022-09-04T14:41:24.068893Z",
"structure_string": "Er2 Co18 Si4\n1.0\n0.000000 0.000000 6.257260\n-4.824113 4.824113 3.128630\n-4.824113 -4.824113 3.128630\nEr Co Si\n2 18 4\ndirect\n0.375000 0.250000 0.750000 Er\n0.625000 0.750000 0.250000 Er\n0.125000 0.750000 0.250000 Co\n0.875000 0.250000 0.750000 Co\n0.558830 0.578645 0.668178 Co\n0.558830 0.168178 0.078645 Co\n0.137474 0.421355 0.168178 Co\n0.137474 0.668178 0.921355 Co\n0.805653 0.331822 0.421355 Co\n0.805653 0.921355 0.831822 Co\n0.727008 0.831822 0.578645 Co\n0.727008 0.078645 0.331822 Co\n0.441170 0.421355 0.331822 Co\n0.441170 0.831822 0.921355 Co\n0.862526 0.578645 0.831822 Co\n0.862526 0.331822 0.078645 Co\n0.194347 0.668178 0.578645 Co\n0.194347 0.078645 0.168178 Co\n0.272992 0.168178 0.421355 Co\n0.272992 0.921355 0.668178 Co\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 24,
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"elements": [
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],
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"density": 8.596123608053459,
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"volume": 291.23873836137034,
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"formula_full": "Er2 Co18 Si4",
"formula_reduced": "ErCo9Si2",
"formula_anonymous": "AB2C9",
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},
{
"id": "mp-24397",
"created_at": "2022-09-04T14:41:24.070765Z",
"structure_string": "Mg4 H32 S4 O32\n1.0\n13.646226 0.000000 0.000000\n0.000000 6.009445 0.000000\n0.000000 5.912390 7.933132\nMg H S O\n4 32 4 32\ndirect\n0.104243 0.849152 0.222546 Mg\n0.604243 0.150848 0.277454 Mg\n0.895757 0.150848 0.777454 Mg\n0.395757 0.849152 0.722546 Mg\n0.308130 0.854076 0.226274 H\n0.808130 0.145924 0.273726 H\n0.691870 0.145924 0.773726 H\n0.191870 0.854076 0.726274 H\n0.234746 0.042714 0.776730 H\n0.734746 0.957286 0.723270 H\n0.765254 0.957286 0.223270 H\n0.265254 0.042714 0.276730 H\n0.598620 0.633000 0.944425 H\n0.098620 0.367000 0.555575 H\n0.314584 0.341821 0.957344 H\n0.814584 0.658179 0.542656 H\n0.685416 0.658179 0.042656 H\n0.185416 0.341821 0.457344 H\n0.406860 0.635773 0.542000 H\n0.906860 0.364227 0.958000 H\n0.593140 0.364227 0.458000 H\n0.093140 0.635773 0.042000 H\n0.309113 0.536135 0.650564 H\n0.809113 0.463865 0.849436 H\n0.690887 0.463865 0.349436 H\n0.190887 0.536135 0.150564 H\n0.480259 0.131469 0.827523 H\n0.980259 0.868531 0.672477 H\n0.519741 0.868531 0.172477 H\n0.019741 0.131469 0.327523 H\n0.415810 0.890242 0.980999 H\n0.915810 0.109758 0.519001 H\n0.584190 0.109758 0.019001 H\n0.084190 0.890242 0.480999 H\n0.401380 0.367000 0.055575 H\n0.901380 0.633000 0.444425 H\n0.107733 0.373338 0.821845 S\n0.607733 0.626662 0.678155 S\n0.892267 0.626662 0.178155 S\n0.392267 0.373338 0.321845 S\n0.127483 0.450475 0.443145 O\n0.627483 0.549525 0.056855 O\n0.872517 0.549525 0.556855 O\n0.372517 0.450475 0.943145 O\n0.857295 0.311787 0.910587 O\n0.749921 0.039134 0.282434 O\n0.750079 0.039134 0.782434 O\n0.250079 0.960866 0.717566 O\n0.642705 0.311787 0.410587 O\n0.142705 0.688213 0.089413 O\n0.425117 0.002559 0.857922 O\n0.925117 0.997441 0.642078 O\n0.574883 0.997441 0.142078 O\n0.074883 0.002559 0.357922 O\n0.287607 0.315712 0.313712 O\n0.787607 0.684288 0.186288 O\n0.712393 0.684288 0.686288 O\n0.212393 0.315712 0.813712 O\n0.407888 0.682492 0.215809 O\n0.907888 0.317508 0.284191 O\n0.592112 0.317508 0.784191 O\n0.092112 0.682492 0.715809 O\n0.423399 0.250954 0.497669 O\n0.923399 0.749046 0.002331 O\n0.576601 0.749046 0.502331 O\n0.076601 0.250954 0.997669 O\n0.453596 0.255002 0.253144 O\n0.953596 0.744998 0.246856 O\n0.546404 0.744998 0.746856 O\n0.046404 0.255002 0.753144 O\n0.357295 0.688213 0.589413 O\n0.249921 0.960866 0.217566 O\n",
"nsites": 72,
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"elements": [
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"density_atomic": 0.11067279844878666,
"volume": 650.5663632723417,
"volume_molar": 5.441391962982412,
"formula_full": "Mg4 H32 S4 O32",
"formula_reduced": "MgH8SO8",
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"energy": -408.79243885,
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"spacegroup": 14
},
{
"id": "mp-1205304",
"created_at": "2022-09-04T14:44:26.462720Z",
"structure_string": "Ti2 I4 O14\n1.0\n4.162248 -5.229293 0.000000\n4.162248 5.229293 0.000000\n0.000000 0.000000 7.301791\nTi I O\n2 4 14\ndirect\n0.992085 0.992085 0.940382 Ti\n0.007915 0.007915 0.440382 Ti\n0.557118 0.062165 0.210225 I\n0.062165 0.557118 0.210225 I\n0.442882 0.937835 0.710225 I\n0.937835 0.442882 0.710225 I\n0.927412 0.927412 0.711169 O\n0.072588 0.072588 0.211169 O\n0.700719 0.971280 0.402925 O\n0.971280 0.700719 0.402925 O\n0.299281 0.028720 0.902925 O\n0.028720 0.299281 0.902925 O\n0.695884 0.969236 0.015413 O\n0.969236 0.695884 0.015413 O\n0.304116 0.030764 0.515413 O\n0.030764 0.304116 0.515413 O\n0.673369 0.332352 0.209458 O\n0.332352 0.673369 0.209458 O\n0.326631 0.667648 0.709458 O\n0.667648 0.326631 0.709458 O\n",
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},
{
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