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{
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{
"id": "mp-1183588",
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"structure_string": "Ca1 Yb1 Hg2\n1.0\n0.000000 3.778212 3.778212\n3.778212 0.000000 3.778212\n3.778212 3.778212 0.000000\nCa Yb Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1016929",
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"structure_string": "Mg1 Rh1 O3\n1.0\n3.900215 0.000000 0.000000\n0.000000 3.900215 0.000000\n0.000000 0.000000 3.900215\nMg Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-11250",
"created_at": "2022-09-04T14:46:00.689422Z",
"structure_string": "Mg72 Au36\n1.0\n8.538112 0.000000 0.000000\n0.000000 13.205473 0.000000\n0.000000 0.000000 18.920331\nMg Au\n72 36\ndirect\n0.060684 0.750000 0.062849 Mg\n0.439316 0.750000 0.562849 Mg\n0.939316 0.250000 0.937151 Mg\n0.560684 0.250000 0.437151 Mg\n0.058902 0.750000 0.380135 Mg\n0.441098 0.750000 0.880135 Mg\n0.941098 0.250000 0.619865 Mg\n0.558902 0.250000 0.119865 Mg\n0.059056 0.750000 0.727483 Mg\n0.440944 0.750000 0.227483 Mg\n0.940944 0.250000 0.272517 Mg\n0.559056 0.250000 0.772517 Mg\n0.789075 0.750000 0.176140 Mg\n0.710925 0.750000 0.676140 Mg\n0.210925 0.250000 0.823860 Mg\n0.289075 0.250000 0.323860 Mg\n0.810885 0.750000 0.510527 Mg\n0.689115 0.750000 0.010527 Mg\n0.189115 0.250000 0.489473 Mg\n0.310885 0.250000 0.989473 Mg\n0.804308 0.750000 0.846428 Mg\n0.695692 0.750000 0.346428 Mg\n0.195692 0.250000 0.153572 Mg\n0.304308 0.250000 0.653572 Mg\n0.058081 0.084249 0.053561 Mg\n0.441919 0.415751 0.553561 Mg\n0.941919 0.584249 0.946439 Mg\n0.558081 0.915751 0.446439 Mg\n0.941919 0.915751 0.946439 Mg\n0.558081 0.584249 0.446439 Mg\n0.058081 0.415751 0.053561 Mg\n0.441919 0.084249 0.553561 Mg\n0.059793 0.080498 0.387664 Mg\n0.440207 0.419502 0.887664 Mg\n0.940207 0.580498 0.612336 Mg\n0.559793 0.919502 0.112336 Mg\n0.940207 0.919502 0.612336 Mg\n0.559793 0.580498 0.112336 Mg\n0.059793 0.419502 0.387664 Mg\n0.440207 0.080498 0.887664 Mg\n0.057052 0.084485 0.729019 Mg\n0.442948 0.415515 0.229019 Mg\n0.942948 0.584485 0.270981 Mg\n0.557052 0.915515 0.770981 Mg\n0.942948 0.915515 0.270981 Mg\n0.557052 0.584485 0.770981 Mg\n0.057052 0.415515 0.729019 Mg\n0.442948 0.084485 0.229019 Mg\n0.802845 0.085110 0.176591 Mg\n0.697155 0.414890 0.676591 Mg\n0.197155 0.585110 0.823409 Mg\n0.302845 0.914890 0.323409 Mg\n0.197155 0.914890 0.823409 Mg\n0.302845 0.585110 0.323409 Mg\n0.802845 0.414890 0.176591 Mg\n0.697155 0.085110 0.676591 Mg\n0.811223 0.088250 0.511330 Mg\n0.688777 0.411750 0.011330 Mg\n0.188777 0.588250 0.488670 Mg\n0.311223 0.911750 0.988670 Mg\n0.188777 0.911750 0.488670 Mg\n0.311223 0.588250 0.988670 Mg\n0.811223 0.411750 0.511330 Mg\n0.688777 0.088250 0.011330 Mg\n0.794365 0.077201 0.846381 Mg\n0.705635 0.422799 0.346381 Mg\n0.205635 0.577201 0.153619 Mg\n0.294365 0.922799 0.653619 Mg\n0.205635 0.922799 0.153619 Mg\n0.294365 0.577201 0.653619 Mg\n0.794365 0.422799 0.846381 Mg\n0.705635 0.077201 0.346381 Mg\n0.126413 0.750000 0.913897 Au\n0.373587 0.750000 0.413897 Au\n0.873587 0.250000 0.086103 Au\n0.626413 0.250000 0.586103 Au\n0.120945 0.750000 0.585180 Au\n0.379055 0.750000 0.085180 Au\n0.879055 0.250000 0.414820 Au\n0.620945 0.250000 0.914820 Au\n0.120817 0.750000 0.234431 Au\n0.379183 0.750000 0.734431 Au\n0.879183 0.250000 0.765569 Au\n0.620817 0.250000 0.265569 Au\n0.877075 0.582624 0.090512 Au\n0.622925 0.917376 0.590512 Au\n0.122925 0.082624 0.909488 Au\n0.377075 0.417376 0.409488 Au\n0.122925 0.417376 0.909488 Au\n0.377075 0.082624 0.409488 Au\n0.877075 0.917376 0.090512 Au\n0.622925 0.582624 0.590512 Au\n0.876350 0.585393 0.418245 Au\n0.623650 0.914607 0.918245 Au\n0.123650 0.085393 0.581755 Au\n0.376350 0.414607 0.081755 Au\n0.123650 0.414607 0.581755 Au\n0.376350 0.085393 0.081755 Au\n0.876350 0.914607 0.418245 Au\n0.623650 0.585393 0.918245 Au\n0.875717 0.583935 0.755771 Au\n0.624283 0.916065 0.255771 Au\n0.124283 0.083935 0.244229 Au\n0.375717 0.416065 0.744229 Au\n0.124283 0.416065 0.244229 Au\n0.375717 0.083935 0.744229 Au\n0.875717 0.916065 0.755771 Au\n0.624283 0.583935 0.255771 Au\n",
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"elements": [
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"density": 6.881672281058384,
"density_atomic": 0.05062665301148354,
"volume": 2133.263677839864,
"volume_molar": 11.895198283469401,
"formula_full": "Mg72 Au36",
"formula_reduced": "Mg2Au",
"formula_anonymous": "AB2",
"energy": -280.83772131,
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"updated_at": "2021-11-28T01:37:20.768000Z",
"spacegroup": 62
},
{
"id": "mp-781012",
"created_at": "2022-09-04T14:46:00.690564Z",
"structure_string": "Na8 Fe12 O26\n1.0\n-2.635752 5.424470 9.374929\n2.635752 -5.424470 9.374929\n2.635752 5.424470 -9.374929\nNa Fe O\n8 12 26\ndirect\n0.701482 0.831557 0.845099 Na\n0.544421 0.666212 0.876308 Na\n0.789904 0.166212 0.621791 Na\n0.986458 0.331557 0.630075 Na\n0.013542 0.643617 0.345099 Na\n0.210096 0.831887 0.376308 Na\n0.455579 0.331887 0.121791 Na\n0.298518 0.143617 0.130075 Na\n0.169151 0.457097 0.547256 Fe\n0.634347 0.256936 0.373905 Fe\n0.451854 0.052940 0.398493 Fe\n0.654447 0.552940 0.101087 Fe\n0.883031 0.756936 0.122589 Fe\n0.090158 0.878104 0.047256 Fe\n0.909842 0.957097 0.787946 Fe\n0.116969 0.239558 0.873905 Fe\n0.345553 0.446639 0.898493 Fe\n0.548146 0.946639 0.601087 Fe\n0.365653 0.739558 0.622589 Fe\n0.830849 0.378104 0.287946 Fe\n0.000000 0.684242 0.684242 O\n0.000000 0.184242 0.184242 O\n0.273976 0.637935 0.645273 O\n0.263515 0.125295 0.313180 O\n0.497770 0.493541 0.490972 O\n0.540242 0.157245 0.400711 O\n0.471695 0.655850 0.031998 O\n0.761577 0.517178 0.751507 O\n0.765670 0.017178 0.255601 O\n0.623853 0.155850 0.684155 O\n0.756534 0.657245 0.117004 O\n0.007338 0.871296 0.145273 O\n0.187886 0.549666 0.813180 O\n0.002569 0.993541 0.495772 O\n0.997431 0.493202 0.990972 O\n0.812114 0.625295 0.361780 O\n0.992662 0.137935 0.863958 O\n0.243466 0.360470 0.900711 O\n0.376147 0.060302 0.531998 O\n0.234330 0.489931 0.251507 O\n0.238423 0.989931 0.755601 O\n0.528305 0.560302 0.184155 O\n0.459758 0.860470 0.617004 O\n0.502230 0.993202 0.995772 O\n0.736485 0.049666 0.861780 O\n0.726024 0.371296 0.363958 O\n",
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"formula_full": "Na8 Fe12 O26",
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{
"id": "mp-1345066",
"created_at": "2022-09-04T14:45:43.043071Z",
"structure_string": "Ba2 Co8 O14\n1.0\n3.181274 -5.510127 0.000000\n3.181274 5.510127 0.000000\n0.000000 0.000000 10.138961\nBa Co O\n2 8 14\ndirect\n0.666667 0.333333 0.496419 Ba\n0.333333 0.666667 0.996419 Ba\n0.826869 0.173131 0.187186 Co\n0.653738 0.826869 0.687186 Co\n0.173131 0.346262 0.687186 Co\n0.826869 0.653738 0.187186 Co\n0.346262 0.173131 0.187186 Co\n0.173131 0.826869 0.687186 Co\n0.000000 0.000000 0.438019 Co\n0.000000 0.000000 0.938019 Co\n0.850292 0.149708 0.013124 O\n0.700584 0.850292 0.513124 O\n0.149708 0.299416 0.513124 O\n0.850292 0.700584 0.013124 O\n0.299416 0.149708 0.013124 O\n0.149708 0.850292 0.513124 O\n0.000000 0.000000 0.750591 O\n0.000000 0.000000 0.250591 O\n0.515893 0.484107 0.256031 O\n0.031786 0.515893 0.756031 O\n0.484107 0.968214 0.756031 O\n0.515893 0.031786 0.256031 O\n0.484107 0.515893 0.756031 O\n0.968214 0.484107 0.256031 O\n",
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{
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"structure_string": "Ag1 Sn1 Te2\n1.0\n4.344390 0.000000 0.000000\n0.000000 4.344390 0.000000\n0.000000 0.000000 6.074553\nAg Sn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
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"formula_full": "Ag1 Sn1 Te2",
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{
"id": "mp-1187976",
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"spacegroup": 139
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{
"id": "mp-1293153",
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"structure_string": "Li8 Ti2 Co6 O16\n1.0\n1.661004 -5.603231 0.020935\n1.643967 0.526919 -10.079277\n3.498488 4.098659 2.530437\nLi Ti Co O\n8 2 6 16\ndirect\n0.250335 0.751036 0.500844 Li\n0.749255 0.248046 0.495198 Li\n0.754895 0.744089 0.500627 Li\n0.252437 0.254328 0.505232 Li\n0.999966 0.500056 0.504014 Li\n0.499129 0.000774 0.496870 Li\n0.504896 0.499260 0.502235 Li\n0.996460 0.000739 0.501111 Li\n0.990410 0.995506 0.999955 Ti\n0.507934 0.506787 0.005813 Ti\n0.493176 0.002134 0.997384 Co\n0.003987 0.496296 0.001163 Co\n0.250760 0.250091 0.998433 Co\n0.748304 0.750160 0.999672 Co\n0.246619 0.747660 0.998844 Co\n0.754405 0.254656 0.998095 Co\n0.391160 0.128383 0.784466 O\n0.899440 0.634610 0.772612 O\n0.120319 0.360152 0.232190 O\n0.588893 0.876186 0.207633 O\n0.378026 0.615348 0.762183 O\n0.885334 0.123513 0.770306 O\n0.118629 0.883619 0.235318 O\n0.618186 0.378208 0.232113 O\n0.132073 0.886396 0.771750 O\n0.622845 0.375229 0.766149 O\n0.628475 0.888739 0.770081 O\n0.148394 0.374545 0.770993 O\n0.384872 0.623094 0.238210 O\n0.856303 0.115811 0.222090 O\n0.862843 0.617841 0.236919 O\n0.361240 0.116709 0.221497 O\n",
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"volume": 291.8273501662505,
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"formula_full": "Li8 Ti2 Co6 O16",
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{
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"structure_string": "Pm1 Tm1 Mg2\n1.0\n0.000000 3.808962 3.808962\n3.808962 0.000000 3.808962\n3.808962 3.808962 0.000000\nPm Tm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"density": 8.063844046712882,
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"formula_full": "Dy1 Ni12 B6",
"formula_reduced": "Dy(Ni2B)6",
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{
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],
"chemical_system": "Ge-Ir-Lu",
"density": 13.402748100552005,
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"formula_full": "Lu4 Ge4 Ir4",
"formula_reduced": "LuGeIr",
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{
"id": "mp-997014",
"created_at": "2022-09-04T14:46:00.759821Z",
"structure_string": "Pb2 Au2 O4\n1.0\n3.669599 0.000000 0.000000\n0.000000 6.586989 0.000000\n0.000000 2.389632 6.217300\nPb Au O\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.138952 0.674488 O\n0.000000 0.415270 0.325003 O\n0.500000 0.861048 0.325512 O\n0.000000 0.584730 0.674997 O\n",
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"density_atomic": 0.05323320523855203,
"volume": 150.28213995662838,
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"formula_full": "Pb2 Au2 O4",
"formula_reduced": "PbAuO2",
"formula_anonymous": "ABC2",
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"total_magnetization": 3.92e-05,
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"updated_at": "2021-11-28T01:37:16.774000Z",
"spacegroup": 10
}
]
}