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{
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"results": [
{
"id": "mp-37605",
"created_at": "2022-09-04T14:46:58.217699Z",
"structure_string": "Li2 Nd2 Se4\n1.0\n-2.939118 2.939118 5.909691\n2.939118 -2.939118 5.909691\n2.939118 2.939118 -5.909691\nLi Nd Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Nd\n0.750037 0.750037 0.000000 Se\n0.500037 0.000037 0.500000 Se\n0.249963 0.249963 0.000000 Se\n0.999963 0.499963 0.500000 Se\n",
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"elements": [
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},
{
"id": "mp-1110855",
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"structure_string": "K2 Li1 Mo1 Cl6\n1.0\n0.000000 5.034784 5.034784\n5.034784 0.000000 5.034784\n5.034784 5.034784 0.000000\nK Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.755706 0.244294 0.244294 Cl\n0.244294 0.244294 0.755706 Cl\n0.244294 0.755706 0.755706 Cl\n0.244294 0.755706 0.244294 Cl\n0.755706 0.244294 0.755706 Cl\n0.755706 0.755706 0.244294 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
"Cl"
],
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"volume": 255.25398197185763,
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"formula_full": "K2 Li1 Mo1 Cl6",
"formula_reduced": "K2LiMoCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1192397",
"created_at": "2022-09-04T14:43:43.686047Z",
"structure_string": "Si4 Sn8 S16\n1.0\n-7.446632 0.000000 3.750430\n0.000000 -8.464932 0.000000\n7.444886 0.000000 7.588768\nSi Sn S\n4 8 16\ndirect\n0.313467 0.212918 0.019979 Si\n0.186533 0.712918 0.480021 Si\n0.686533 0.787082 0.980021 Si\n0.813467 0.287082 0.519979 Si\n0.746846 0.345612 0.196654 Sn\n0.753154 0.845612 0.303346 Sn\n0.253154 0.654388 0.803346 Sn\n0.246846 0.154388 0.696654 Sn\n0.385651 0.243781 0.391196 Sn\n0.114349 0.743781 0.108804 Sn\n0.614349 0.756219 0.608804 Sn\n0.885651 0.256219 0.891196 Sn\n0.495453 0.119739 0.194635 S\n0.004547 0.619739 0.305365 S\n0.504547 0.880261 0.805365 S\n0.995453 0.380261 0.694635 S\n0.148016 0.036498 0.900045 S\n0.351984 0.536498 0.599955 S\n0.851984 0.963502 0.099955 S\n0.648016 0.463502 0.400045 S\n0.444572 0.318593 0.898980 S\n0.055428 0.818593 0.601020 S\n0.555428 0.681407 0.101020 S\n0.944572 0.181407 0.398980 S\n0.150012 0.365362 0.083856 S\n0.349988 0.865362 0.416144 S\n0.849988 0.634638 0.916144 S\n0.650012 0.134638 0.583856 S\n",
"nsites": 28,
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"elements": [
"Si",
"Sn",
"S"
],
"chemical_system": "S-Si-Sn",
"density": 3.659440813561365,
"density_atomic": 0.03917653370556802,
"volume": 714.7135632374863,
"volume_molar": 15.371806003204656,
"formula_full": "Si4 Sn8 S16",
"formula_reduced": "Si(SnS2)2",
"formula_anonymous": "AB2C4",
"energy": -143.00689569,
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"updated_at": "2021-11-28T01:36:12.518000Z",
"spacegroup": 14
},
{
"id": "mp-1207147",
"created_at": "2022-09-04T14:41:13.127452Z",
"structure_string": "Nd2 Sc2 Si2\n1.0\n4.652605 0.000000 0.000000\n0.000000 4.652605 0.000000\n-2.326303 -2.326303 7.075182\nNd Sc Si\n2 2 2\ndirect\n0.141079 0.141079 0.282159 Nd\n0.858921 0.858921 0.717841 Nd\n0.389225 0.389225 0.778450 Sc\n0.610775 0.610775 0.221550 Sc\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.711678874493344,
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"volume": 153.15457770408494,
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"formula_full": "Nd2 Sc2 Si2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:17.035000Z",
"spacegroup": 139
},
{
"id": "mp-1207808",
"created_at": "2022-09-04T14:47:25.106800Z",
"structure_string": "Y12 B4 Br12\n1.0\n-5.632407 5.632407 5.632407\n5.632407 -5.632407 5.632407\n5.632407 5.632407 -5.632407\nY B Br\n12 4 12\ndirect\n0.459389 0.479694 0.229694 Y\n0.750000 0.229694 0.270306 Y\n0.750000 0.020306 0.479694 Y\n0.229694 0.459389 0.479694 Y\n0.270306 0.750000 0.229694 Y\n0.040611 0.270306 0.020306 Y\n0.020306 0.040611 0.270306 Y\n0.479694 0.750000 0.020306 Y\n0.479694 0.229694 0.459389 Y\n0.020306 0.479694 0.750000 Y\n0.270306 0.020306 0.040611 Y\n0.229694 0.270306 0.750000 Y\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.758196 0.741804 Br\n0.516393 0.508196 0.758196 Br\n0.983607 0.741804 0.991804 Br\n0.741804 0.250000 0.758196 Br\n0.991804 0.983607 0.741804 Br\n0.250000 0.991804 0.508196 Br\n0.758196 0.516393 0.508196 Br\n0.508196 0.250000 0.991804 Br\n0.758196 0.741804 0.250000 Br\n0.741804 0.991804 0.983607 Br\n0.991804 0.508196 0.250000 Br\n0.508196 0.758196 0.516393 Br\n",
"nsites": 28,
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"elements": [
"Y",
"B",
"Br"
],
"chemical_system": "B-Br-Y",
"density": 4.806838972091586,
"density_atomic": 0.039175626577256956,
"volume": 714.7301127343076,
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"formula_full": "Y12 B4 Br12",
"formula_reduced": "Y3BBr3",
"formula_anonymous": "AB3C3",
"energy": -166.78697905,
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"updated_at": "2021-11-28T01:38:10.563000Z",
"spacegroup": 214
},
{
"id": "mp-28566",
"created_at": "2022-09-04T14:46:41.948394Z",
"structure_string": "Na8 Ti8 Se32\n1.0\n7.415578 0.000000 0.000000\n0.000000 13.120704 0.000000\n0.000000 3.761600 12.593087\nNa Ti Se\n8 8 32\ndirect\n0.683706 0.903666 0.870340 Na\n0.183706 0.096334 0.629660 Na\n0.316294 0.096334 0.129660 Na\n0.816294 0.903666 0.370340 Na\n0.666158 0.537488 0.882434 Na\n0.166158 0.462512 0.617566 Na\n0.333842 0.462512 0.117566 Na\n0.833842 0.537488 0.382434 Na\n0.728173 0.268585 0.614899 Ti\n0.228173 0.731415 0.885101 Ti\n0.271827 0.731415 0.385101 Ti\n0.771827 0.268585 0.114899 Ti\n0.799039 0.217823 0.374246 Ti\n0.299039 0.782177 0.125754 Ti\n0.200961 0.782177 0.625754 Ti\n0.700961 0.217823 0.874246 Ti\n0.982174 0.324174 0.499052 Se\n0.482174 0.675826 0.000948 Se\n0.017826 0.675826 0.500948 Se\n0.517826 0.324174 0.999052 Se\n0.808379 0.397360 0.742178 Se\n0.308379 0.602640 0.757822 Se\n0.191621 0.602640 0.257822 Se\n0.691621 0.397360 0.242178 Se\n0.999803 0.267704 0.964293 Se\n0.499803 0.732296 0.535707 Se\n0.000197 0.732296 0.035707 Se\n0.500197 0.267704 0.464293 Se\n0.915768 0.450188 0.104471 Se\n0.415768 0.549812 0.395529 Se\n0.084232 0.549812 0.895529 Se\n0.584232 0.450188 0.604471 Se\n0.073534 0.091457 0.402557 Se\n0.573534 0.908543 0.097443 Se\n0.926466 0.908543 0.597443 Se\n0.426466 0.091457 0.902557 Se\n0.076507 0.248994 0.252746 Se\n0.576507 0.751006 0.247254 Se\n0.923493 0.751006 0.747254 Se\n0.423493 0.248994 0.752746 Se\n0.627358 0.122493 0.270677 Se\n0.127358 0.877507 0.229323 Se\n0.372642 0.877507 0.729323 Se\n0.872642 0.122493 0.770677 Se\n0.646291 0.103984 0.549854 Se\n0.146291 0.896016 0.950146 Se\n0.353709 0.896016 0.450146 Se\n0.853709 0.103984 0.049854 Se\n",
"nsites": 48,
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"elements": [
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"Ti",
"Se"
],
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"density": 4.192521313276806,
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"volume": 1225.2771911431446,
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"formula_full": "Na8 Ti8 Se32",
"formula_reduced": "NaTiSe4",
"formula_anonymous": "ABC4",
"energy": -242.07233141,
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"updated_at": "2021-11-28T01:37:44.549000Z",
"spacegroup": 14
},
{
"id": "mp-685968",
"created_at": "2022-09-04T14:45:30.445128Z",
"structure_string": "Ba6 Nb5 S17\n1.0\n8.938763 0.000000 0.000000\n1.241359 8.904140 0.000000\n0.959792 0.877514 8.980242\nBa Nb S\n6 5 17\ndirect\n0.247075 0.908179 0.591472 Ba\n0.094404 0.415105 0.740794 Ba\n0.578480 0.260494 0.896920 Ba\n0.415194 0.726603 0.084804 Ba\n0.912806 0.588271 0.261169 Ba\n0.760012 0.088120 0.425797 Ba\n0.002219 0.987822 0.001771 Nb\n0.134191 0.200127 0.165308 Nb\n0.664793 0.667365 0.659140 Nb\n0.480770 0.480631 0.481535 Nb\n0.825881 0.837297 0.834676 Nb\n0.088717 0.235056 0.416849 S\n0.106230 0.921772 0.247356 S\n0.244992 0.592514 0.418595 S\n0.083870 0.735962 0.923860 S\n0.416482 0.586623 0.749098 S\n0.259672 0.405506 0.075991 S\n0.423070 0.245175 0.588679 S\n0.259305 0.073430 0.937681 S\n0.575051 0.925043 0.754168 S\n0.738881 0.930561 0.089015 S\n0.574265 0.766707 0.416455 S\n0.754142 0.582756 0.917135 S\n0.597006 0.416233 0.251048 S\n0.899624 0.255718 0.075917 S\n0.758019 0.418996 0.579410 S\n0.923924 0.086178 0.749912 S\n0.920990 0.755021 0.582113 S\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.03917424080947636,
"volume": 714.7553959291208,
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"formula_full": "Ba6 Nb5 S17",
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"energy": -181.15679428,
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"updated_at": "2021-11-28T01:37:03.126000Z",
"spacegroup": 1
},
{
"id": "mp-16566",
"created_at": "2022-09-04T14:39:12.199684Z",
"structure_string": "Cu2 Sn1 Hg1 Se4\n1.0\n-2.964795 2.964795 5.808206\n2.964795 -2.964795 5.808206\n2.964795 2.964795 -5.808206\nCu Sn Hg Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.399884 0.399884 0.514520 Se\n0.885364 0.885364 0.485480 Se\n0.600116 0.114636 0.000000 Se\n0.114636 0.600116 0.000000 Se\n",
"nsites": 8,
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"elements": [
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"Hg",
"Se"
],
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"density": 6.197905257927689,
"density_atomic": 0.039174065526803664,
"volume": 204.21674116326383,
"volume_molar": 15.372774510420761,
"formula_full": "Cu2 Sn1 Hg1 Se4",
"formula_reduced": "Cu2SnHgSe4",
"formula_anonymous": "ABC2D4",
"energy": -30.55862807,
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"updated_at": "2021-11-28T01:34:36.655000Z",
"spacegroup": 121
},
{
"id": "mp-1197516",
"created_at": "2022-09-04T14:43:14.261468Z",
"structure_string": "La8 Hf4 Se20\n1.0\n7.842865 0.000000 0.000000\n0.000000 8.457029 0.000000\n0.000000 0.000000 12.315802\nLa Hf Se\n8 4 20\ndirect\n0.969548 0.002019 0.177361 La\n0.530452 0.497981 0.677361 La\n0.030452 0.502019 0.822639 La\n0.469548 0.997981 0.322639 La\n0.030452 0.997981 0.822639 La\n0.469548 0.502019 0.322639 La\n0.969548 0.497981 0.177361 La\n0.530452 0.002019 0.677361 La\n0.424304 0.750000 0.006884 Hf\n0.075696 0.750000 0.506884 Hf\n0.575696 0.250000 0.993116 Hf\n0.924304 0.250000 0.493116 Hf\n0.837601 0.963915 0.415865 Se\n0.662399 0.536085 0.915865 Se\n0.162399 0.463915 0.584135 Se\n0.337601 0.036085 0.084135 Se\n0.162399 0.036085 0.584135 Se\n0.337601 0.463915 0.084135 Se\n0.837601 0.536085 0.415865 Se\n0.662399 0.963915 0.915865 Se\n0.658428 0.750000 0.179954 Se\n0.841572 0.750000 0.679954 Se\n0.341572 0.250000 0.820046 Se\n0.158428 0.250000 0.320046 Se\n0.441150 0.750000 0.506561 Se\n0.058850 0.750000 0.006561 Se\n0.558850 0.250000 0.493439 Se\n0.941150 0.250000 0.993439 Se\n0.180744 0.750000 0.295444 Se\n0.319256 0.750000 0.795444 Se\n0.819256 0.250000 0.704556 Se\n0.680744 0.250000 0.204556 Se\n",
"nsites": 32,
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"elements": [
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],
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"density": 6.920459022431626,
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"volume": 816.8743465767387,
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"formula_full": "La8 Hf4 Se20",
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},
{
"id": "mp-1104171",
"created_at": "2022-09-04T14:46:18.674586Z",
"structure_string": "Yb2 Ga4 Se8\n1.0\n3.166796 -5.290908 0.000000\n3.166796 5.290908 0.000000\n0.000000 0.000000 10.664957\nYb Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.766160 0.237811 0.500000 Ga\n0.233840 0.762189 0.500000 Ga\n0.762189 0.233840 0.000000 Ga\n0.237811 0.766160 0.000000 Ga\n0.347051 0.197464 0.500000 Se\n0.652949 0.802536 0.500000 Se\n0.802536 0.652949 0.000000 Se\n0.197464 0.347051 0.000000 Se\n0.500000 0.000000 0.823499 Se\n0.000000 0.500000 0.676501 Se\n0.500000 0.000000 0.176501 Se\n0.000000 0.500000 0.323499 Se\n",
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"elements": [
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"Ga",
"Se"
],
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"density": 5.838815095382403,
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"volume": 357.3875358326204,
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"formula_full": "Yb2 Ga4 Se8",
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"formula_anonymous": "AB2C4",
"energy": -61.07761136999999,
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{
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"formula_full": "Ce4 Tl4 P8 S28",
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{
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"volume": 102.1113718905791,
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"formula_full": "Yb1 Er1 Hg2",
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"updated_at": "2021-11-28T01:35:44.326000Z",
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]
}