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{
"id": "mp-1212026",
"created_at": "2022-09-04T14:42:41.473817Z",
"structure_string": "La2 Ag1 Sb3\n1.0\n7.976910 0.000000 0.000000\n0.000000 7.976910 0.000000\n0.000000 0.000000 34.444679\nLa Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.238723 La\n0.500000 0.500000 0.761277 La\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.682120 Sb\n0.500000 0.500000 0.317880 Sb\n",
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{
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"structure_string": "Si12 Bi6 N22\n1.0\n10.181716 0.000000 0.000000\n0.000000 10.181716 0.000000\n0.000000 0.000000 4.945386\nSi Bi N\n12 6 22\ndirect\n0.419822 0.290473 0.532705 Si\n0.580178 0.709527 0.532705 Si\n0.080178 0.790473 0.532705 Si\n0.919822 0.209527 0.532705 Si\n0.290473 0.580178 0.532705 Si\n0.709527 0.419822 0.532705 Si\n0.790473 0.919822 0.532705 Si\n0.209527 0.080178 0.532705 Si\n0.882281 0.382281 0.046847 Si\n0.117719 0.617719 0.046847 Si\n0.617719 0.882281 0.046847 Si\n0.382281 0.117719 0.046847 Si\n0.317231 0.817231 0.974464 Bi\n0.682769 0.182769 0.974464 Bi\n0.182769 0.317231 0.974464 Bi\n0.817231 0.682769 0.974464 Bi\n0.500000 0.500000 0.980072 Bi\n0.000000 0.000000 0.980072 Bi\n0.322199 0.422223 0.651995 N\n0.677801 0.577777 0.651995 N\n0.177801 0.922223 0.651995 N\n0.822199 0.077777 0.651995 N\n0.422223 0.677801 0.651995 N\n0.577777 0.322199 0.651995 N\n0.922223 0.822199 0.651995 N\n0.077777 0.177801 0.651995 N\n0.425411 0.267689 0.188405 N\n0.574589 0.732311 0.188405 N\n0.074589 0.767689 0.188405 N\n0.925411 0.232311 0.188405 N\n0.267689 0.574589 0.188405 N\n0.732311 0.425411 0.188405 N\n0.767689 0.925411 0.188405 N\n0.232311 0.074589 0.188405 N\n0.842954 0.342954 0.703526 N\n0.157046 0.657046 0.703526 N\n0.657046 0.842954 0.703526 N\n0.342954 0.157046 0.703526 N\n0.500000 0.000000 0.046374 N\n0.000000 0.500000 0.046374 N\n",
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"volume": 512.6750153780359,
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"formula_full": "Si12 Bi6 N22",
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"updated_at": "2021-11-28T01:35:48.225000Z",
"spacegroup": 100
},
{
"id": "mp-753929",
"created_at": "2022-09-04T14:42:41.215935Z",
"structure_string": "Li8 Mn4 O4 F8\n1.0\n0.000000 0.000001 4.173674\n-5.410045 9.002165 0.000003\n-5.412240 -3.002036 -0.000001\nLi Mn O F\n8 4 4 8\ndirect\n0.945552 0.582336 0.083347 Li\n0.945553 0.082334 0.583337 Li\n0.445554 0.750536 0.915263 Li\n0.445553 0.250535 0.415258 Li\n0.445552 0.417664 0.916674 Li\n0.445552 0.917662 0.416662 Li\n0.945554 0.249465 0.084756 Li\n0.945553 0.749466 0.584753 Li\n0.945436 0.416427 0.583590 Mn\n0.445443 0.083531 0.916321 Mn\n0.945441 0.916432 0.083601 Mn\n0.445417 0.583600 0.416382 Mn\n0.445393 0.905781 0.094284 O\n0.445390 0.405779 0.594298 O\n0.945395 0.094217 0.905709 O\n0.945391 0.594226 0.405718 O\n0.944925 0.739044 0.901722 F\n0.944921 0.239048 0.401720 F\n0.444947 0.581420 0.059335 F\n0.444944 0.081419 0.559316 F\n0.944940 0.418583 0.940685 F\n0.944953 0.918577 0.440679 F\n0.444923 0.260963 0.098298 F\n0.444921 0.760954 0.598291 F\n",
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"density_atomic": 0.08851695434487657,
"volume": 271.13449821705416,
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"formula_full": "Li8 Mn4 O4 F8",
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"updated_at": "2021-11-28T01:35:48.226000Z",
"spacegroup": 63
},
{
"id": "mp-1193192",
"created_at": "2022-09-04T14:42:41.248049Z",
"structure_string": "Ba4 Yb8 Se16\n1.0\n0.000000 -4.616483 0.000000\n-10.713048 0.000000 0.000000\n0.000000 0.000000 -16.880861\nBa Yb Se\n4 8 16\ndirect\n0.750000 0.728038 0.179986 Ba\n0.750000 0.228038 0.320014 Ba\n0.250000 0.271962 0.820014 Ba\n0.250000 0.771962 0.679986 Ba\n0.750000 0.116662 0.070121 Yb\n0.750000 0.616662 0.429879 Yb\n0.250000 0.883338 0.929879 Yb\n0.250000 0.383338 0.570121 Yb\n0.750000 0.090288 0.581911 Yb\n0.750000 0.590288 0.918089 Yb\n0.250000 0.909712 0.418089 Yb\n0.250000 0.409712 0.081911 Yb\n0.750000 0.342338 0.663705 Se\n0.750000 0.842338 0.836295 Se\n0.250000 0.657662 0.336295 Se\n0.250000 0.157662 0.163705 Se\n0.750000 0.327237 0.963453 Se\n0.750000 0.827237 0.536547 Se\n0.250000 0.672763 0.036547 Se\n0.250000 0.172763 0.463453 Se\n0.750000 0.430705 0.179865 Se\n0.750000 0.930705 0.320135 Se\n0.250000 0.569295 0.820135 Se\n0.250000 0.069295 0.679865 Se\n0.750000 0.061748 0.896107 Se\n0.750000 0.561748 0.603893 Se\n0.250000 0.938252 0.103893 Se\n0.250000 0.438252 0.396107 Se\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ba-Se-Yb",
"density": 6.3587422066093655,
"density_atomic": 0.03353815334507549,
"volume": 834.8700571527241,
"volume_molar": 17.95608928743911,
"formula_full": "Ba4 Yb8 Se16",
"formula_reduced": "Ba(YbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -129.37177873,
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"updated_at": "2021-11-28T01:36:04.570000Z",
"spacegroup": 62
},
{
"id": "mp-1208653",
"created_at": "2022-09-04T14:42:41.405190Z",
"structure_string": "Sm4 Ge8 Pd4\n1.0\n-4.404294 0.000000 0.000000\n0.000000 -8.903622 0.000000\n2.202146 4.451811 8.259169\nSm Ge Pd\n4 8 4\ndirect\n0.203031 0.203031 0.406061 Sm\n0.796969 0.796969 0.593939 Sm\n0.000000 0.758983 0.000000 Sm\n0.000000 0.241017 0.000000 Sm\n0.573999 0.073999 0.147998 Ge\n0.426001 0.926001 0.852002 Ge\n0.196830 0.846807 0.393660 Ge\n0.803170 0.153193 0.606340 Ge\n0.196830 0.546853 0.393660 Ge\n0.803170 0.453147 0.606340 Ge\n0.425382 0.425382 0.850765 Ge\n0.574618 0.574618 0.149235 Ge\n0.351493 0.102191 0.702986 Pd\n0.648507 0.897809 0.297014 Pd\n0.351493 0.600795 0.702986 Pd\n0.648507 0.399205 0.297014 Pd\n",
"nsites": 16,
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"elements": [
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"Ge",
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],
"chemical_system": "Ge-Pd-Sm",
"density": 8.245568210371834,
"density_atomic": 0.04940155442093271,
"volume": 323.8764485762899,
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"formula_full": "Sm4 Ge8 Pd4",
"formula_reduced": "SmGe2Pd",
"formula_anonymous": "ABC2",
"energy": -89.26666204,
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"updated_at": "2021-11-28T01:35:53.900000Z",
"spacegroup": 71
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{
"id": "mp-9440",
"created_at": "2022-09-04T14:42:41.426267Z",
"structure_string": "Yb4 Ag4 Sb4\n1.0\n4.632757 0.000000 0.000000\n0.000000 7.701968 0.000000\n0.000000 0.000000 8.403491\nYb Ag Sb\n4 4 4\ndirect\n0.250000 0.517298 0.199143 Yb\n0.750000 0.482702 0.800857 Yb\n0.250000 0.017298 0.300857 Yb\n0.750000 0.982702 0.699143 Yb\n0.250000 0.644903 0.566181 Ag\n0.750000 0.355097 0.433819 Ag\n0.250000 0.144903 0.933819 Ag\n0.750000 0.855097 0.066181 Ag\n0.750000 0.742877 0.389622 Sb\n0.250000 0.257123 0.610378 Sb\n0.750000 0.242877 0.110378 Sb\n0.250000 0.757123 0.889622 Sb\n",
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"density": 8.919806886312658,
"density_atomic": 0.040020294108118325,
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"formula_full": "Yb4 Ag4 Sb4",
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"spacegroup": 62
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{
"id": "mp-17481",
"created_at": "2022-09-04T14:42:41.431203Z",
"structure_string": "Mg8 Ta4 O18\n1.0\n2.605996 -4.513718 0.000000\n2.605996 4.513718 0.000000\n0.000000 0.000000 14.186694\nMg Ta O\n8 4 18\ndirect\n0.333333 0.666667 0.016510 Mg\n0.666667 0.333333 0.483490 Mg\n0.666667 0.333333 0.983490 Mg\n0.333333 0.666667 0.516510 Mg\n0.333333 0.666667 0.808926 Mg\n0.666667 0.333333 0.691074 Mg\n0.666667 0.333333 0.191074 Mg\n0.333333 0.666667 0.308926 Mg\n0.000000 0.000000 0.357116 Ta\n0.000000 0.000000 0.142884 Ta\n0.000000 0.000000 0.642884 Ta\n0.000000 0.000000 0.857116 Ta\n0.288149 0.288149 0.750000 O\n0.000000 0.711851 0.750000 O\n0.711851 0.000000 0.750000 O\n0.711851 0.711851 0.250000 O\n0.000000 0.288149 0.250000 O\n0.288149 0.000000 0.250000 O\n0.682923 0.654113 0.584722 O\n0.345887 0.028809 0.584722 O\n0.971191 0.317077 0.584722 O\n0.028809 0.345887 0.915278 O\n0.317077 0.971191 0.915278 O\n0.654113 0.682923 0.915278 O\n0.345887 0.317077 0.084722 O\n0.682923 0.028809 0.084722 O\n0.971191 0.654113 0.084722 O\n0.028809 0.682923 0.415278 O\n0.654113 0.971191 0.415278 O\n0.317077 0.345887 0.415278 O\n",
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"volume": 333.7485321100493,
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"formula_full": "Mg8 Ta4 O18",
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{
"id": "mp-1097332",
"created_at": "2022-09-04T14:42:41.469779Z",
"structure_string": "Li2 Ca1 Tl1\n1.0\n-6.068685 6.347169 8.736742\n6.068685 -6.347169 8.736742\n6.068685 6.347169 -8.736742\nLi Ca Tl\n2 1 1\ndirect\n0.272300 0.000000 0.272300 Li\n0.727700 0.000000 0.727700 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Tl\n",
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"volume": 1346.1211876167108,
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"formula_full": "Li2 Ca1 Tl1",
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{
"id": "mp-867934",
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"structure_string": "K8 F24\n1.0\n7.371247 0.000000 0.000000\n0.000000 7.596485 0.000000\n0.000000 0.000000 9.897949\nK F\n8 24\ndirect\n0.428413 0.773065 0.647482 K\n0.928413 0.726935 0.352518 K\n0.571587 0.273065 0.852518 K\n0.071587 0.226935 0.147482 K\n0.467892 0.825793 0.129423 K\n0.967892 0.674207 0.870577 K\n0.532108 0.325793 0.370577 K\n0.032108 0.174207 0.629423 K\n0.789309 0.693151 0.624304 F\n0.289309 0.806849 0.375696 F\n0.210691 0.193151 0.875696 F\n0.710691 0.306849 0.124304 F\n0.039163 0.796704 0.610531 F\n0.539163 0.703296 0.389469 F\n0.960837 0.296704 0.889469 F\n0.460837 0.203296 0.110531 F\n0.268445 0.938216 0.871619 F\n0.768445 0.561784 0.128381 F\n0.731555 0.438216 0.628381 F\n0.231555 0.061784 0.371619 F\n0.766237 0.966849 0.009682 F\n0.266237 0.533151 0.990317 F\n0.233763 0.466849 0.490318 F\n0.733763 0.033151 0.509683 F\n0.234612 0.463258 0.689418 F\n0.734612 0.036742 0.310582 F\n0.765388 0.963258 0.810582 F\n0.265388 0.536742 0.189418 F\n0.493067 0.621258 0.905355 F\n0.993067 0.878742 0.094645 F\n0.506933 0.121258 0.594645 F\n0.006933 0.378742 0.405355 F\n",
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{
"id": "mp-1176749",
"created_at": "2022-09-04T14:42:41.738149Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n5.414760 0.000000 0.000000\n0.000000 6.366024 0.000000\n0.000000 0.000000 8.156629\nLi Fe P O\n2 4 4 16\ndirect\n0.500000 0.006743 0.420637 Li\n0.000000 0.993257 0.920637 Li\n0.500000 0.741431 0.750332 Fe\n0.000000 0.258569 0.250332 Fe\n0.500000 0.262344 0.754900 Fe\n0.000000 0.737656 0.254900 Fe\n0.500000 0.512556 0.400436 P\n0.000000 0.487444 0.900436 P\n0.500000 0.987065 0.094012 P\n0.000000 0.012935 0.594012 P\n0.500000 0.713408 0.503901 O\n0.000000 0.689889 0.006575 O\n0.735591 0.513293 0.288316 O\n0.264409 0.513293 0.288316 O\n0.235591 0.486707 0.788316 O\n0.764409 0.486707 0.788316 O\n0.500000 0.310111 0.506575 O\n0.000000 0.286592 0.003901 O\n0.500000 0.187007 0.989351 O\n0.000000 0.208972 0.490599 O\n0.732195 0.987628 0.213423 O\n0.267805 0.987628 0.213423 O\n0.232195 0.012372 0.713423 O\n0.767805 0.012372 0.713423 O\n0.500000 0.791028 0.990599 O\n0.000000 0.812993 0.489351 O\n",
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{
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{
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]
}