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{
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{
"id": "mp-636813",
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"structure_string": "Pb6 O8\n1.0\n3.497282 0.000000 0.000000\n0.000000 6.909374 0.000000\n0.000000 0.000000 10.124997\nPb O\n6 8\ndirect\n0.000000 0.482226 0.307017 Pb\n0.000000 0.017774 0.807017 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.982226 0.192983 Pb\n0.000000 0.517774 0.692983 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.333872 0.088085 O\n0.000000 0.666128 0.911915 O\n0.000000 0.166128 0.588085 O\n0.000000 0.833872 0.411915 O\n0.500000 0.350605 0.808506 O\n0.500000 0.149395 0.308506 O\n0.500000 0.850605 0.691494 O\n0.500000 0.649395 0.191494 O\n",
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{
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"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.573557 0.000000 0.000000\n0.117808 8.681964 0.000000\n0.053452 0.481735 10.208945\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.754122 0.913812 0.120595 Na\n0.766167 0.914380 0.621261 Na\n0.496468 0.745218 0.878238 Na\n0.497477 0.256244 0.624534 Na\n0.971207 0.719862 0.381813 Li\n0.532472 0.720551 0.381384 Li\n0.970720 0.717874 0.889519 Li\n0.477237 0.272320 0.118597 Li\n0.016828 0.270697 0.119579 Li\n0.025872 0.276607 0.619728 Li\n0.239912 0.090891 0.372882 Li\n0.219413 0.097469 0.877488 Li\n0.241088 0.650790 0.117291 Fe\n0.253437 0.654443 0.602265 Fe\n0.760360 0.342783 0.388884 Fe\n0.750418 0.348413 0.894779 Fe\n0.745806 0.581328 0.148744 P\n0.763472 0.581190 0.639446 P\n0.253601 0.410808 0.349365 P\n0.240783 0.416918 0.858713 P\n0.247644 0.963477 0.136771 C\n0.239129 0.957889 0.641260 C\n0.753939 0.043034 0.360926 C\n0.761864 0.050846 0.862187 C\n0.744627 0.893445 0.355457 O\n0.778608 0.901947 0.854581 O\n0.251293 0.928659 0.014481 O\n0.247900 0.925984 0.518466 O\n0.235377 0.853373 0.227738 O\n0.248901 0.845488 0.730671 O\n0.927507 0.675116 0.091728 O\n0.554895 0.676758 0.106826 O\n0.941945 0.681009 0.582954 O\n0.567401 0.669960 0.590978 O\n0.757966 0.571007 0.302455 O\n0.253050 0.577442 0.398642 O\n0.769892 0.572673 0.792288 O\n0.227176 0.577700 0.916812 O\n0.743225 0.415538 0.098679 O\n0.237901 0.421894 0.196174 O\n0.773881 0.417149 0.588672 O\n0.231621 0.433366 0.706219 O\n0.447547 0.317901 0.389632 O\n0.076904 0.310881 0.407785 O\n0.437030 0.326543 0.902423 O\n0.065185 0.310313 0.910921 O\n0.769382 0.131484 0.255191 O\n0.755838 0.141059 0.756998 O\n0.748950 0.107694 0.473010 O\n0.750941 0.112593 0.975427 O\n0.255135 0.106094 0.170674 O\n0.220491 0.099088 0.677867 O\n",
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"volume": 582.6386328455158,
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"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
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"spacegroup": 1
},
{
"id": "mp-1184955",
"created_at": "2022-09-04T14:40:38.307297Z",
"structure_string": "Li2 Tl1 Cd1\n1.0\n0.000000 3.398199 3.398199\n3.398199 0.000000 3.398199\n3.398199 3.398199 0.000000\nLi Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
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"density_atomic": 0.05096635470509181,
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"formula_full": "Li2 Tl1 Cd1",
"formula_reduced": "Li2TlCd",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1110626",
"created_at": "2022-09-04T14:40:38.546779Z",
"structure_string": "Rb1 Na2 Co1 F6\n1.0\n6.247673 0.000000 0.000000\n3.123837 5.410643 0.000000\n3.123837 1.803548 5.101203\nRb Na Co F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Co\n0.210461 0.789539 0.210461 F\n0.789539 0.789539 0.210461 F\n0.789539 0.210461 0.789539 F\n0.789539 0.210461 0.210461 F\n0.210461 0.789539 0.789539 F\n0.210461 0.210461 0.789539 F\n",
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"F"
],
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"density": 2.930977769162052,
"density_atomic": 0.05799094997853562,
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1044733",
"created_at": "2022-09-04T14:40:38.588718Z",
"structure_string": "Ca2 Pr2 Ni4 O12\n1.0\n5.420461 0.000000 0.000000\n0.000000 5.426464 0.000000\n0.000000 0.000000 7.602368\nCa Pr Ni O\n2 2 4 12\ndirect\n0.490657 0.204873 0.000000 Ca\n0.990657 0.795127 0.500000 Ca\n0.008325 0.712053 0.000000 Pr\n0.508325 0.287947 0.500000 Pr\n0.000358 0.249435 0.750097 Ni\n0.000358 0.249435 0.249903 Ni\n0.500358 0.750565 0.250097 Ni\n0.500358 0.750565 0.749903 Ni\n0.071055 0.234838 0.500000 O\n0.217687 0.967887 0.787074 O\n0.217687 0.967887 0.212926 O\n0.286096 0.464525 0.207966 O\n0.286096 0.464525 0.792034 O\n0.421624 0.737980 0.500000 O\n0.571055 0.765162 0.000000 O\n0.717687 0.032113 0.712926 O\n0.717687 0.032113 0.287074 O\n0.786096 0.535475 0.707966 O\n0.786096 0.535475 0.292034 O\n0.921624 0.262020 0.000000 O\n",
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"elements": [
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"Ni",
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],
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"volume": 223.61556944885484,
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"formula_full": "Ca2 Pr2 Ni4 O12",
"formula_reduced": "CaPr(NiO3)2",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-32861",
"created_at": "2022-09-04T14:40:38.606502Z",
"structure_string": "Rh6 Se16\n1.0\n6.056449 0.000000 0.000000\n0.000000 6.053965 0.000000\n0.000000 5.880905 12.140236\nRh Se\n6 16\ndirect\n0.493190 0.757200 0.749196 Rh\n0.506810 0.242800 0.250804 Rh\n0.500000 0.000000 0.000000 Rh\n0.993190 0.242800 0.750804 Rh\n0.006810 0.757200 0.249196 Rh\n0.000000 0.000000 0.500000 Rh\n0.616845 0.691955 0.191860 Se\n0.616312 0.189281 0.689619 Se\n0.614846 0.673043 0.941478 Se\n0.617430 0.173835 0.443129 Se\n0.882570 0.173835 0.943129 Se\n0.883688 0.189281 0.189619 Se\n0.885154 0.673043 0.441478 Se\n0.883155 0.691955 0.691860 Se\n0.116312 0.810719 0.810381 Se\n0.117430 0.826165 0.056871 Se\n0.114846 0.326957 0.558522 Se\n0.116845 0.308045 0.308140 Se\n0.385154 0.326957 0.058522 Se\n0.383155 0.308045 0.808140 Se\n0.383688 0.810719 0.310381 Se\n0.382570 0.826165 0.556871 Se\n",
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"elements": [
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"formula_full": "Rh6 Se16",
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{
"id": "mp-758838",
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"structure_string": "Li8 Mn10 Ni4 O24\n1.0\n8.919982 0.000000 0.000000\n0.000000 5.187319 0.000000\n0.000000 1.826286 9.663033\nLi Mn Ni O\n8 10 4 24\ndirect\n0.917946 0.486818 0.263466 Li\n0.589006 0.007374 0.742582 Li\n0.575754 0.750508 0.495435 Li\n0.580318 0.495372 0.258783 Li\n0.417946 0.513182 0.736534 Li\n0.075754 0.249492 0.504565 Li\n0.089006 0.992626 0.257418 Li\n0.080318 0.504628 0.741217 Li\n0.927425 0.241895 0.998415 Mn\n0.918479 0.755513 0.500572 Mn\n0.736648 0.989953 0.260443 Mn\n0.745945 0.515391 0.740836 Mn\n0.584470 0.253634 0.003354 Mn\n0.418479 0.244487 0.499428 Mn\n0.427425 0.758105 0.001585 Mn\n0.236648 0.010047 0.739557 Mn\n0.245945 0.484609 0.259164 Mn\n0.084470 0.746366 0.996646 Mn\n0.746799 0.247271 0.505808 Ni\n0.755257 0.754495 0.994426 Ni\n0.255257 0.245505 0.005574 Ni\n0.246799 0.752729 0.494192 Ni\n0.899526 0.100082 0.377183 O\n0.925790 0.886611 0.105075 O\n0.925345 0.595110 0.894901 O\n0.753818 0.852080 0.618074 O\n0.742335 0.165098 0.879203 O\n0.902375 0.415228 0.618748 O\n0.758443 0.645062 0.375198 O\n0.579224 0.135853 0.390325 O\n0.601024 0.859452 0.124686 O\n0.747826 0.339070 0.127064 O\n0.593471 0.640049 0.867453 O\n0.425790 0.113389 0.894925 O\n0.399526 0.899918 0.622817 O\n0.572763 0.367487 0.616976 O\n0.253818 0.147920 0.381926 O\n0.402375 0.584772 0.381252 O\n0.425345 0.404890 0.105099 O\n0.242335 0.834902 0.120797 O\n0.101024 0.140548 0.875314 O\n0.258443 0.354938 0.624802 O\n0.247826 0.660930 0.872936 O\n0.079224 0.864147 0.609675 O\n0.072763 0.632513 0.383024 O\n0.093471 0.359951 0.132547 O\n",
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"volume": 447.11619107823657,
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"formula_full": "Li8 Mn10 Ni4 O24",
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{
"id": "mp-972125",
"created_at": "2022-09-04T14:43:05.375326Z",
"structure_string": "Li2 Tb6\n1.0\n3.512661 -6.084108 0.000000\n3.512661 6.084108 0.000000\n0.000000 0.000000 5.548001\nLi Tb\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831022 0.168978 0.750000 Tb\n0.337956 0.168978 0.750000 Tb\n0.831022 0.662044 0.750000 Tb\n0.168978 0.831022 0.250000 Tb\n0.662044 0.831022 0.250000 Tb\n0.168978 0.337956 0.250000 Tb\n",
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"formula_full": "Li2 Tb6",
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{
"id": "mp-863754",
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"structure_string": "K2 Y2 Si2 S8\n1.0\n6.639121 0.000000 0.000000\n0.000000 6.424769 0.000000\n0.000000 2.686133 8.274408\nK Y Si S\n2 2 2 8\ndirect\n0.978127 0.729987 0.064321 K\n0.478127 0.270013 0.935679 K\n0.498860 0.230398 0.450660 Y\n0.998860 0.769602 0.549340 Y\n0.462265 0.781343 0.325854 Si\n0.962265 0.218657 0.674146 Si\n0.463535 0.586032 0.170528 S\n0.229933 0.023078 0.279512 S\n0.727371 0.979788 0.298347 S\n0.906910 0.421208 0.432882 S\n0.406910 0.578792 0.567118 S\n0.227371 0.020212 0.701653 S\n0.729933 0.976922 0.720488 S\n0.963535 0.413968 0.829472 S\n",
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"volume": 352.94337381838295,
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"formula_full": "K2 Y2 Si2 S8",
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{
"id": "mp-555234",
"created_at": "2022-09-04T14:40:38.158257Z",
"structure_string": "Rb2 Sb2 Br2 F6\n1.0\n4.565216 0.000000 0.000000\n-1.843272 7.659137 0.000000\n-1.440571 -3.625808 8.223027\nRb Sb Br F\n2 2 2 6\ndirect\n0.988143 0.312817 0.652933 Rb\n0.011857 0.687183 0.347067 Rb\n0.319339 0.159843 0.208960 Sb\n0.680661 0.840157 0.791040 Sb\n0.436561 0.772507 0.069028 Br\n0.563439 0.227493 0.930972 Br\n0.605505 0.559303 0.683926 F\n0.699375 0.879424 0.585270 F\n0.300625 0.120576 0.414730 F\n0.394495 0.440697 0.316074 F\n0.222147 0.764546 0.699633 F\n0.777853 0.235454 0.300367 F\n",
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"volume": 287.52319439596107,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.264000Z",
"spacegroup": 2
},
{
"id": "mp-1188273",
"created_at": "2022-09-04T14:40:38.178207Z",
"structure_string": "Ba4 La2 Ir2 O12\n1.0\n6.130872 0.000000 0.000000\n0.000000 6.102854 0.000000\n-6.102750 0.000000 8.649718\nBa La Ir O\n4 2 2 12\ndirect\n0.253454 0.502702 0.751520 Ba\n0.253454 0.997298 0.251520 Ba\n0.746546 0.497298 0.248480 Ba\n0.746546 0.002702 0.748480 Ba\n0.000000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.751257 0.216540 0.009255 O\n0.751257 0.283460 0.509255 O\n0.248743 0.783460 0.990745 O\n0.248743 0.716540 0.490745 O\n0.726265 0.757355 0.010038 O\n0.726265 0.742645 0.510038 O\n0.273735 0.242645 0.989962 O\n0.273735 0.257355 0.489962 O\n0.291952 0.998151 0.771424 O\n0.291952 0.501849 0.271424 O\n0.708048 0.001849 0.228576 O\n0.708048 0.498151 0.728576 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"La",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-La-O",
"density": 7.201425790430593,
"density_atomic": 0.061797771973793096,
"volume": 323.63626326983933,
"volume_molar": 9.74491566225695,
"formula_full": "Ba4 La2 Ir2 O12",
"formula_reduced": "Ba2LaIrO6",
"formula_anonymous": "ABC2D6",
"energy": -148.79787472,
"energy_per_atom": -7.439893736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.55387472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:05.925000Z",
"spacegroup": 14
},
{
"id": "mp-561352",
"created_at": "2022-09-04T14:40:35.877360Z",
"structure_string": "Ba2 Na4 Ti4 Si8 O28\n1.0\n-4.108444 5.268529 7.030110\n4.108444 -5.268529 7.030110\n4.108444 5.268529 -7.030110\nBa Na Ti Si O\n2 4 4 8 28\ndirect\n0.001389 0.728313 0.226924 Ba\n0.998611 0.225534 0.726924 Ba\n0.000000 0.978350 0.978350 Na\n0.593231 0.812151 0.718921 Na\n0.406769 0.125690 0.218921 Na\n0.500000 0.978350 0.478350 Na\n0.217682 0.171803 0.454122 Ti\n0.782318 0.236440 0.954122 Ti\n0.780861 0.737038 0.456177 Ti\n0.219139 0.675316 0.956177 Ti\n0.616118 0.432362 0.758322 Si\n0.826198 0.537422 0.653209 Si\n0.173802 0.827011 0.711224 Si\n0.174039 0.432362 0.316244 Si\n0.615788 0.827011 0.153209 Si\n0.383882 0.142204 0.816244 Si\n0.384212 0.537422 0.211224 Si\n0.825961 0.142204 0.258322 Si\n0.183169 0.266298 0.317417 O\n0.216413 0.463379 0.746966 O\n0.448882 0.266298 0.583129 O\n0.551118 0.134248 0.817417 O\n0.184870 0.831028 0.884886 O\n0.815130 0.700017 0.646159 O\n0.661750 0.487012 0.647863 O\n0.796617 0.041134 0.744518 O\n0.821271 0.341992 0.448766 O\n0.019330 0.878947 0.621652 O\n0.606774 0.627495 0.948766 O\n0.980670 0.602322 0.859617 O\n0.242705 0.602322 0.121652 O\n0.446142 0.831028 0.146159 O\n0.240438 0.092327 0.612561 O\n0.979767 0.092327 0.351889 O\n0.660851 0.986113 0.147863 O\n0.178729 0.627495 0.520721 O\n0.393226 0.341992 0.020721 O\n0.020233 0.372122 0.112561 O\n0.816831 0.134248 0.083129 O\n0.783587 0.530554 0.246966 O\n0.759562 0.372122 0.851889 O\n0.757295 0.878947 0.359617 O\n0.553858 0.700017 0.384886 O\n0.338250 0.986113 0.825262 O\n0.339149 0.487012 0.325262 O\n0.203383 0.947901 0.244518 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Si-Ti",
"density": 3.3576040149768267,
"density_atomic": 0.07557340208075664,
"volume": 608.6797568123911,
"volume_molar": 7.968598202797366,
"formula_full": "Ba2 Na4 Ti4 Si8 O28",
"formula_reduced": "BaNa2Ti2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -370.80401366,
"energy_per_atom": -8.060956818695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -351.56801366,
"band_gap": 3.1602,
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"is_magnetic": false,
"total_magnetization": 0.0024498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.705000Z",
"spacegroup": 46
}
]
}