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{
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"results": [
{
"id": "mp-1185309",
"created_at": "2022-09-04T14:42:47.001967Z",
"structure_string": "Li1 Ag2 Sb1\n1.0\n0.000000 3.398139 3.398139\n3.398139 0.000000 3.398139\n3.398139 3.398139 0.000000\nLi Ag Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-976593",
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"structure_string": "Nd6 Si2\n1.0\n3.521674 -6.099719 0.000000\n3.521674 6.099719 0.000000\n0.000000 0.000000 5.116296\nNd Si\n6 2\ndirect\n0.180335 0.360669 0.250000 Nd\n0.639331 0.819665 0.250000 Nd\n0.180335 0.819665 0.250000 Nd\n0.819665 0.639331 0.750000 Nd\n0.360669 0.180335 0.750000 Nd\n0.819665 0.180335 0.750000 Nd\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
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"elements": [
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"formula_full": "Nd6 Si2",
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"updated_at": "2021-11-28T01:36:06.130000Z",
"spacegroup": 194
},
{
"id": "mp-1195822",
"created_at": "2022-09-04T14:42:46.941237Z",
"structure_string": "Cs4 Nb8 P4 Se40\n1.0\n8.111033 0.000000 0.000000\n0.000000 13.794695 0.000000\n0.000000 2.167580 15.003273\nCs Nb P Se\n4 8 4 40\ndirect\n0.506252 0.450428 0.407030 Cs\n0.493748 0.950428 0.407030 Cs\n0.527935 0.206359 0.909149 Cs\n0.472065 0.706359 0.909149 Cs\n0.066733 0.058573 0.134957 Nb\n0.933267 0.558573 0.134957 Nb\n0.059184 0.818104 0.632101 Nb\n0.940816 0.318104 0.632101 Nb\n0.062677 0.112443 0.627700 Nb\n0.937323 0.612443 0.627700 Nb\n0.055562 0.352879 0.131168 Nb\n0.944438 0.852879 0.131168 Nb\n0.593490 0.457206 0.702617 P\n0.406510 0.957206 0.702617 P\n0.406202 0.203025 0.204489 P\n0.593798 0.703025 0.204489 P\n0.153163 0.228648 0.749002 Se\n0.846837 0.728648 0.749002 Se\n0.142122 0.469169 0.252301 Se\n0.857878 0.969169 0.252301 Se\n0.157721 0.950119 0.012861 Se\n0.842279 0.450119 0.012861 Se\n0.396663 0.094827 0.604139 Se\n0.603337 0.594827 0.604139 Se\n0.391733 0.341526 0.107302 Se\n0.608267 0.841526 0.107302 Se\n0.059970 0.985195 0.506421 Se\n0.940030 0.485195 0.506421 Se\n0.060692 0.226145 0.009442 Se\n0.939308 0.726145 0.009442 Se\n0.140583 0.712496 0.505785 Se\n0.859417 0.212496 0.505785 Se\n0.163005 0.469381 0.608373 Se\n0.836995 0.969381 0.608373 Se\n0.162124 0.706147 0.111692 Se\n0.837876 0.206147 0.111692 Se\n0.134996 0.261248 0.504002 Se\n0.865004 0.761248 0.504002 Se\n0.117814 0.499203 0.003535 Se\n0.882186 0.999203 0.003535 Se\n0.594893 0.320627 0.638555 Se\n0.405107 0.820627 0.638555 Se\n0.409897 0.067694 0.138894 Se\n0.590103 0.567694 0.138894 Se\n0.143113 0.190368 0.255852 Se\n0.856887 0.690368 0.255852 Se\n0.141919 0.949032 0.752661 Se\n0.858081 0.449032 0.752661 Se\n0.115372 0.663351 0.759034 Se\n0.884628 0.163351 0.759034 Se\n0.125640 0.902132 0.262487 Se\n0.874360 0.402132 0.262487 Se\n0.397935 0.458488 0.800470 Se\n0.602065 0.958487 0.800470 Se\n0.602308 0.205536 0.302099 Se\n0.397692 0.705536 0.302099 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Nb",
"P",
"Se"
],
"chemical_system": "Cs-Nb-P-Se",
"density": 4.507854022195043,
"density_atomic": 0.033359055369363,
"volume": 1678.704608986934,
"volume_molar": 18.052491874607284,
"formula_full": "Cs4 Nb8 P4 Se40",
"formula_reduced": "CsNb2PSe10",
"formula_anonymous": "ABC2D10",
"energy": -297.84838352,
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"spacegroup": 7
},
{
"id": "mp-755892",
"created_at": "2022-09-04T14:42:47.539829Z",
"structure_string": "Sr2 La4 Cl16\n1.0\n-6.724321 6.724321 3.763006\n6.724321 -6.724321 3.763006\n6.724321 6.724321 -3.763006\nSr La Cl\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.578395 0.236040 0.921130 La\n0.763960 0.685090 0.342355 La\n0.342735 0.421605 0.657645 La\n0.314910 0.657265 0.078870 La\n0.228147 0.132763 0.813054 Cl\n0.665630 0.469626 0.741875 Cl\n0.253455 0.823801 0.920710 Cl\n0.176199 0.096908 0.429654 Cl\n0.558848 0.044703 0.692665 Cl\n0.955297 0.647962 0.514145 Cl\n0.076245 0.334370 0.803995 Cl\n0.584907 0.771853 0.904616 Cl\n0.867237 0.680290 0.095384 Cl\n0.530374 0.272249 0.196005 Cl\n0.133817 0.441152 0.485855 Cl\n0.352038 0.866183 0.307335 Cl\n0.667255 0.746545 0.570346 Cl\n0.903092 0.332745 0.079290 Cl\n0.727751 0.923755 0.258125 Cl\n0.319710 0.415093 0.186946 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.1671510476733507,
"density_atomic": 0.03232443214475462,
"volume": 680.5997364928189,
"volume_molar": 18.63030642899393,
"formula_full": "Sr2 La4 Cl16",
"formula_reduced": "SrLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -113.9748938,
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"updated_at": "2021-11-28T01:35:50.779000Z",
"spacegroup": 82
},
{
"id": "mp-866061",
"created_at": "2022-09-04T14:42:47.694218Z",
"structure_string": "Ca1 Sm1 Zn2\n1.0\n0.000000 3.659135 3.659135\n3.659135 0.000000 3.659135\n3.659135 3.659135 0.000000\nCa Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Sm-Zn",
"density": 5.444212288821621,
"density_atomic": 0.04082203942268552,
"volume": 97.98628526572658,
"volume_molar": 14.752180060492988,
"formula_full": "Ca1 Sm1 Zn2",
"formula_reduced": "CaSmZn2",
"formula_anonymous": "ABC2",
"energy": -10.46776389,
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"energy_uncorrected": -10.46776389,
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"updated_at": "2021-11-28T01:35:53.036000Z",
"spacegroup": 225
},
{
"id": "mp-1228746",
"created_at": "2022-09-04T14:42:47.715168Z",
"structure_string": "Ca43 Al16 Pb13\n1.0\n19.274229 -5.811549 0.000000\n19.274229 5.811549 0.000000\n17.521935 0.000000 9.912204\nCa Al Pb\n43 16 13\ndirect\n0.165438 0.834562 0.500000 Ca\n0.682387 0.317613 0.000000 Ca\n0.331772 0.667476 0.331772 Ca\n0.842021 0.158579 0.842021 Ca\n0.500000 0.834562 0.165438 Ca\n0.000000 0.317613 0.682387 Ca\n0.331772 0.331772 0.667476 Ca\n0.842021 0.842021 0.158579 Ca\n0.165438 0.500000 0.834562 Ca\n0.682387 0.000000 0.317613 Ca\n0.500000 0.165438 0.834562 Ca\n0.000000 0.682387 0.317613 Ca\n0.668228 0.668228 0.332524 Ca\n0.157979 0.157979 0.841421 Ca\n0.668228 0.332524 0.668228 Ca\n0.157979 0.841421 0.157979 Ca\n0.332524 0.668228 0.668228 Ca\n0.841421 0.157979 0.157979 Ca\n0.834562 0.165438 0.500000 Ca\n0.317613 0.682387 0.000000 Ca\n0.834562 0.500000 0.165438 Ca\n0.317613 0.000000 0.682387 Ca\n0.667476 0.331772 0.331772 Ca\n0.158579 0.842021 0.842021 Ca\n0.055534 0.575600 0.055534 Ca\n0.555674 0.072177 0.555674 Ca\n0.055534 0.055534 0.575600 Ca\n0.555674 0.555674 0.072177 Ca\n0.814910 0.814910 0.814910 Ca\n0.314584 0.314584 0.314584 Ca\n0.575600 0.055534 0.055534 Ca\n0.072177 0.555674 0.555674 Ca\n0.944466 0.424400 0.944466 Ca\n0.444326 0.927823 0.444326 Ca\n0.944466 0.944466 0.424400 Ca\n0.444326 0.444326 0.927823 Ca\n0.185090 0.185090 0.185090 Ca\n0.685416 0.685416 0.685416 Ca\n0.424400 0.944466 0.944466 Ca\n0.927823 0.444326 0.444326 Ca\n0.250816 0.250816 0.250816 Ca\n0.749184 0.749184 0.749184 Ca\n0.500000 0.500000 0.500000 Ca\n0.787811 0.019909 0.787811 Al\n0.287413 0.521005 0.287413 Al\n0.787811 0.787811 0.019909 Al\n0.287413 0.287413 0.521005 Al\n0.904299 0.904299 0.904299 Al\n0.403900 0.403900 0.403900 Al\n0.019909 0.787811 0.787811 Al\n0.521005 0.287413 0.287413 Al\n0.212189 0.980091 0.212189 Al\n0.712587 0.478995 0.712587 Al\n0.212189 0.212189 0.980091 Al\n0.712587 0.712587 0.478995 Al\n0.095701 0.095701 0.095701 Al\n0.596100 0.596100 0.596100 Al\n0.980091 0.212189 0.212189 Al\n0.478995 0.712587 0.712587 Al\n0.359361 0.359361 0.921176 Pb\n0.856271 0.856271 0.433148 Pb\n0.640639 0.078824 0.640639 Pb\n0.143729 0.566852 0.143729 Pb\n0.921176 0.359361 0.359361 Pb\n0.433148 0.856271 0.856271 Pb\n0.640639 0.640639 0.078824 Pb\n0.143729 0.143729 0.566852 Pb\n0.359361 0.921176 0.359361 Pb\n0.856271 0.433148 0.856271 Pb\n0.078824 0.640639 0.640639 Pb\n0.566852 0.143729 0.143729 Pb\n0.000000 0.000000 0.000000 Pb\n",
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],
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"volume": 2220.5939165462914,
"volume_molar": 18.57323491144647,
"formula_full": "Ca43 Al16 Pb13",
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"formula_anonymous": "A13B16C43",
"energy": -224.60286077,
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"spacegroup": 166
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{
"id": "mp-1207732",
"created_at": "2022-09-04T14:42:47.723572Z",
"structure_string": "Y2 Cu1 Se2 O1\n1.0\n3.573987 0.000000 0.000000\n0.000000 3.573987 0.000000\n0.000000 0.000000 14.024593\nY Cu Se O\n2 1 2 1\ndirect\n0.500000 0.500000 0.644921 Y\n0.500000 0.500000 0.355079 Y\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.159090 Se\n0.500000 0.500000 0.840910 Se\n0.500000 0.500000 0.500000 O\n",
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],
"chemical_system": "Cu-O-Se-Y",
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"density_atomic": 0.03349307691201771,
"volume": 179.1414988763582,
"volume_molar": 17.980255369846848,
"formula_full": "Y2 Cu1 Se2 O1",
"formula_reduced": "Y2CuSe2O",
"formula_anonymous": "ABC2D2",
"energy": -33.9059118,
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"updated_at": "2021-11-28T01:35:54.104000Z",
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},
{
"id": "mp-1096817",
"created_at": "2022-09-04T14:42:48.360453Z",
"structure_string": "Al4 Zn2 S8\n1.0\n23.997426 -1.843149 0.000000\n23.997426 1.843149 0.000000\n23.855861 0.000000 3.189288\nAl Zn S\n4 2 8\ndirect\n0.605459 0.605459 0.605459 Al\n0.888021 0.888021 0.888021 Al\n0.772020 0.772020 0.772020 Al\n0.054514 0.054514 0.054514 Al\n0.324077 0.324077 0.324077 Zn\n0.491551 0.491551 0.491551 Zn\n0.000851 0.000851 0.000851 S\n0.287918 0.287918 0.287918 S\n0.919310 0.919310 0.919310 S\n0.542407 0.542407 0.542407 S\n0.834937 0.834937 0.834937 S\n0.454558 0.454558 0.454558 S\n0.085821 0.085821 0.085821 S\n0.375509 0.375509 0.375509 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-S-Zn",
"density": 2.914990563677234,
"density_atomic": 0.049622563381791766,
"volume": 282.1297217615542,
"volume_molar": 12.135892121626533,
"formula_full": "Al4 Zn2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "mp-28514",
"created_at": "2022-09-04T14:42:47.379111Z",
"structure_string": "Ba2 Br4 O12\n1.0\n0.000000 6.217872 6.883654\n4.040721 0.000000 6.883654\n4.040721 6.217872 0.000000\nBa Br O\n2 4 12\ndirect\n0.749210 0.250790 0.250790 Ba\n0.999210 0.500790 0.500790 Ba\n0.483115 0.474308 0.905837 Br\n0.136740 0.905837 0.474308 Br\n0.344163 0.113260 0.766885 Br\n0.775692 0.766885 0.113260 Br\n0.548271 0.346023 0.698875 O\n0.406832 0.698875 0.346023 O\n0.551125 0.843168 0.701729 O\n0.903977 0.701729 0.843168 O\n0.125423 0.135464 0.834231 O\n0.904883 0.834231 0.135464 O\n0.860891 0.524259 0.217613 O\n0.397237 0.217613 0.524259 O\n0.032387 0.852763 0.389109 O\n0.725741 0.389109 0.852763 O\n0.114536 0.124577 0.345117 O\n0.415769 0.345117 0.124577 O\n",
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},
{
"id": "mp-866824",
"created_at": "2022-09-04T14:42:47.415052Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n3.975926 0.000000 0.000000\n0.000000 7.084992 0.000000\n0.000000 0.000000 11.519154\nCa Sn S\n4 2 8\ndirect\n0.500000 0.414638 0.814899 Ca\n0.500000 0.585362 0.185101 Ca\n0.500000 0.914638 0.685101 Ca\n0.500000 0.085362 0.314899 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.264771 0.552360 S\n0.500000 0.735229 0.447640 S\n0.500000 0.764771 0.947640 S\n0.500000 0.235229 0.052360 S\n0.000000 0.132287 0.797957 S\n0.000000 0.867713 0.202043 S\n0.000000 0.632287 0.702043 S\n0.000000 0.367713 0.297957 S\n",
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{
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}