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{
"id": "mp-635713",
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"structure_string": "Ti2 Zn2 O6\n1.0\n5.547140 0.000000 0.000000\n2.103605 5.270619 0.000000\n2.594251 1.607593 5.069142\nTi Zn O\n2 2 6\ndirect\n0.252248 0.087559 0.915583 Ti\n0.747752 0.912441 0.084417 Ti\n0.570658 0.422470 0.257211 Zn\n0.429342 0.577530 0.742789 Zn\n0.302467 0.346181 0.607911 O\n0.106472 0.855548 0.848576 O\n0.549973 0.773738 0.966151 O\n0.697533 0.653819 0.392089 O\n0.893528 0.144452 0.151424 O\n0.450027 0.226262 0.033849 O\n",
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{
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"structure_string": "Cs2 Zn2 Fe2 F12\n1.0\n-3.726583 3.758621 5.351998\n3.726583 -3.758621 5.351998\n3.726583 3.758621 -5.351998\nCs Zn Fe F\n2 2 2 12\ndirect\n0.371670 0.621670 0.750000 Cs\n0.628330 0.378330 0.250000 Cs\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.314777 0.064777 0.250000 F\n0.928933 0.678933 0.250000 F\n0.329015 0.690762 0.261146 F\n0.929616 0.067869 0.238854 F\n0.329015 0.067869 0.638254 F\n0.929616 0.690762 0.861746 F\n0.685223 0.935223 0.750000 F\n0.071067 0.321067 0.750000 F\n0.670985 0.309238 0.738854 F\n0.070384 0.932131 0.761146 F\n0.670985 0.932131 0.361746 F\n0.070384 0.309238 0.138254 F\n",
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"updated_at": "2021-11-28T01:37:34.298000Z",
"spacegroup": 74
},
{
"id": "mp-774784",
"created_at": "2022-09-04T14:46:17.365977Z",
"structure_string": "Li4 Mn3 Co2 Sn3 O16\n1.0\n3.044522 5.269095 0.000000\n-3.044522 5.269095 0.000000\n0.000000 0.075273 9.764755\nLi Mn Co Sn O\n4 3 2 3 16\ndirect\n0.673078 0.673078 0.882639 Li\n0.986613 0.986613 0.995041 Li\n0.989496 0.989496 0.502051 Li\n0.338011 0.338011 0.391258 Li\n0.831688 0.831688 0.216297 Mn\n0.662487 0.170308 0.715240 Mn\n0.170308 0.662487 0.715240 Mn\n0.668564 0.668564 0.497451 Co\n0.336566 0.336566 0.990393 Co\n0.832199 0.339230 0.214630 Sn\n0.339230 0.832199 0.214630 Sn\n0.169877 0.169877 0.714571 Sn\n0.833236 0.314118 0.602539 O\n0.517706 0.517706 0.341000 O\n0.678798 0.678798 0.099687 O\n0.989984 0.989984 0.318051 O\n0.989656 0.989656 0.811119 O\n0.314118 0.833236 0.602539 O\n0.967302 0.529783 0.335050 O\n0.529783 0.967302 0.335050 O\n0.156507 0.156507 0.092630 O\n0.840000 0.840000 0.611931 O\n0.494916 0.038235 0.832941 O\n0.038235 0.494916 0.832941 O\n0.345620 0.345620 0.606599 O\n0.680742 0.149497 0.104521 O\n0.482562 0.482562 0.827102 O\n0.149497 0.680742 0.104521 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.889895119024348,
"density_atomic": 0.08937407067802686,
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"formula_full": "Li4 Mn3 Co2 Sn3 O16",
"formula_reduced": "Li4Mn3Co2Sn3O16",
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"spacegroup": 8
},
{
"id": "mp-1214599",
"created_at": "2022-09-04T14:46:17.374709Z",
"structure_string": "Ba4 Mo2 O6 F8\n1.0\n4.788825 5.821084 0.000000\n-4.788825 5.821084 0.000000\n0.000000 4.287021 5.920423\nBa Mo O F\n4 2 6 8\ndirect\n0.558738 0.323356 0.178882 Ba\n0.323356 0.558738 0.678882 Ba\n0.323172 0.971908 0.006422 Ba\n0.971908 0.323172 0.506422 Ba\n0.794478 0.854326 0.121802 Mo\n0.854326 0.794478 0.621802 Mo\n0.908366 0.089141 0.999657 O\n0.089141 0.908366 0.499657 O\n0.544373 0.903602 0.281786 O\n0.903602 0.544373 0.781786 O\n0.873272 0.748349 0.381042 O\n0.748349 0.873272 0.881042 O\n0.294341 0.592596 0.300965 F\n0.592596 0.294341 0.800965 F\n0.542366 0.720035 0.781557 F\n0.720035 0.542366 0.281557 F\n0.740984 0.075783 0.478172 F\n0.075783 0.740984 0.978172 F\n0.221619 0.297795 0.123215 F\n0.297795 0.221619 0.623215 F\n",
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"density_atomic": 0.06059188029806789,
"volume": 330.0772298468801,
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"formula_full": "Ba4 Mo2 O6 F8",
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"formula_anonymous": "AB2C3D4",
"energy": -139.70853772,
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"updated_at": "2021-11-28T01:37:32.862000Z",
"spacegroup": 9
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{
"id": "mp-1184510",
"created_at": "2022-09-04T14:46:17.376208Z",
"structure_string": "Gd1 Lu1 Ru2\n1.0\n0.000000 3.379485 3.379485\n3.379485 0.000000 3.379485\n3.379485 3.379485 0.000000\nGd Lu Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"density": 11.494736901311505,
"density_atomic": 0.05181773506684564,
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"formula_full": "Gd1 Lu1 Ru2",
"formula_reduced": "GdLuRu2",
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"updated_at": "2021-11-28T01:37:34.356000Z",
"spacegroup": 225
},
{
"id": "mp-1184460",
"created_at": "2022-09-04T14:46:17.380075Z",
"structure_string": "Gd3 Zn1\n1.0\n4.820990 0.000000 0.000000\n0.000000 4.820990 0.000000\n0.000000 0.000000 4.820990\nGd Zn\n3 1\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Zn\n",
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"density": 7.960553440558678,
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"spacegroup": 221
},
{
"id": "mp-1080334",
"created_at": "2022-09-04T14:46:17.387024Z",
"structure_string": "Ce4 Se8\n1.0\n7.642860 0.000000 0.000000\n-0.014493 7.727967 0.000000\n-2.643300 -1.175800 7.236526\nCe Se\n4 8\ndirect\n0.966408 0.998885 0.953403 Ce\n0.705805 0.508184 0.586043 Ce\n0.554542 0.856839 0.182584 Ce\n0.114731 0.092567 0.536625 Ce\n0.743800 0.702334 0.941532 Se\n0.514153 0.516268 0.219834 Se\n0.995405 0.313618 0.796566 Se\n0.217730 0.878670 0.266323 Se\n0.810192 0.160886 0.223219 Se\n0.289872 0.930668 0.848477 Se\n0.808582 0.862551 0.556031 Se\n0.414061 0.312459 0.584443 Se\n",
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"formula_full": "Ce4 Se8",
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"spacegroup": 1
},
{
"id": "mp-1096046",
"created_at": "2022-09-04T14:46:17.388670Z",
"structure_string": "Ti1 Ga1 Tc2\n1.0\n-4.683159 5.401492 7.641825\n4.683159 -5.401492 7.641825\n4.683159 5.401492 -7.641825\nTi Ga Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ga\n0.000000 0.231661 0.231661 Tc\n0.000000 0.768338 0.768338 Tc\n",
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{
"id": "mp-5571",
"created_at": "2022-09-04T14:46:17.396234Z",
"structure_string": "Ho8 Ni60 B36\n1.0\n5.793889 -7.926460 0.000000\n5.793889 7.926460 0.000000\n0.000000 0.000000 11.233539\nHo Ni B\n8 60 36\ndirect\n0.307523 0.807523 0.250000 Ho\n0.192477 0.692477 0.750000 Ho\n0.692477 0.192477 0.750000 Ho\n0.807523 0.307523 0.250000 Ho\n0.239095 0.239095 0.459053 Ho\n0.260905 0.260905 0.959053 Ho\n0.739095 0.739095 0.040947 Ho\n0.760905 0.760905 0.540947 Ho\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.507897 0.315390 0.339688 Ni\n0.992103 0.184610 0.839688 Ni\n0.815390 0.007897 0.160312 Ni\n0.684610 0.492103 0.660312 Ni\n0.492103 0.684610 0.660312 Ni\n0.007897 0.815390 0.160312 Ni\n0.184610 0.992103 0.839688 Ni\n0.315390 0.507897 0.339688 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.568275 0.068275 0.250000 Ni\n0.931725 0.431725 0.750000 Ni\n0.431725 0.931725 0.750000 Ni\n0.068275 0.568275 0.250000 Ni\n0.264840 0.264840 0.211702 Ni\n0.235160 0.235160 0.711702 Ni\n0.764840 0.764840 0.288298 Ni\n0.735160 0.735160 0.788298 Ni\n0.662429 0.135433 0.029847 Ni\n0.837571 0.364567 0.529847 Ni\n0.635433 0.162429 0.470153 Ni\n0.864567 0.337571 0.970153 Ni\n0.337571 0.864567 0.970153 Ni\n0.162429 0.635433 0.470153 Ni\n0.364567 0.837571 0.529847 Ni\n0.135433 0.662429 0.029847 Ni\n0.167429 0.009735 0.306717 Ni\n0.332571 0.490265 0.806717 Ni\n0.509735 0.667429 0.193283 Ni\n0.990265 0.832571 0.693283 Ni\n0.832571 0.990265 0.693283 Ni\n0.667429 0.509735 0.193283 Ni\n0.490265 0.332571 0.806717 Ni\n0.009735 0.167429 0.306717 Ni\n0.392327 0.052459 0.414463 Ni\n0.107673 0.447541 0.914463 Ni\n0.552459 0.892327 0.085537 Ni\n0.947541 0.607673 0.585537 Ni\n0.607673 0.947541 0.585537 Ni\n0.892327 0.552459 0.085537 Ni\n0.447541 0.107673 0.914463 Ni\n0.052459 0.392327 0.414463 Ni\n0.504369 0.271730 0.117494 Ni\n0.995631 0.228270 0.617494 Ni\n0.771730 0.004369 0.382506 Ni\n0.728270 0.495631 0.882506 Ni\n0.495631 0.728270 0.882506 Ni\n0.004369 0.771730 0.382506 Ni\n0.228270 0.995631 0.617494 Ni\n0.271730 0.504369 0.117494 Ni\n0.242218 0.028730 0.097445 Ni\n0.257782 0.471270 0.597445 Ni\n0.528730 0.742218 0.402555 Ni\n0.971270 0.757782 0.902555 Ni\n0.757782 0.971270 0.902555 Ni\n0.742218 0.528730 0.402555 Ni\n0.471270 0.257782 0.597445 Ni\n0.028730 0.242218 0.097445 Ni\n0.134848 0.865152 0.000000 B\n0.365152 0.634848 0.500000 B\n0.865152 0.134848 0.000000 B\n0.634848 0.365152 0.500000 B\n0.043875 0.043875 0.172513 B\n0.456125 0.456125 0.672513 B\n0.543875 0.543875 0.327487 B\n0.956125 0.956125 0.827487 B\n0.441433 0.441433 0.198906 B\n0.058567 0.058567 0.698906 B\n0.941433 0.941433 0.301094 B\n0.558567 0.558567 0.801094 B\n0.378286 0.120243 0.243729 B\n0.121714 0.379757 0.743729 B\n0.620243 0.878286 0.256271 B\n0.879757 0.621714 0.756271 B\n0.621714 0.879757 0.756271 B\n0.878286 0.620243 0.256271 B\n0.379757 0.121714 0.743729 B\n0.120243 0.378286 0.243729 B\n0.202526 0.905653 0.449026 B\n0.297474 0.594347 0.949026 B\n0.405653 0.702526 0.050974 B\n0.094347 0.797474 0.550974 B\n0.797474 0.094347 0.550974 B\n0.702526 0.405653 0.050974 B\n0.594347 0.297474 0.949026 B\n0.905653 0.202526 0.449026 B\n0.449842 0.049224 0.099561 B\n0.050158 0.450776 0.599561 B\n0.549224 0.949842 0.400439 B\n0.950776 0.550158 0.900439 B\n0.550158 0.950776 0.900439 B\n0.949842 0.549224 0.400439 B\n0.450776 0.050158 0.599561 B\n0.049224 0.449842 0.099561 B\n",
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{
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