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{
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{
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"structure_string": "W3 Cl18\n1.0\n5.637355 -9.764186 0.000000\n5.637355 9.764186 0.000000\n0.000000 0.000000 6.215370\nW Cl\n3 18\ndirect\n0.666667 0.333333 0.537157 W\n0.333333 0.666667 0.462843 W\n0.000000 0.000000 0.000000 W\n0.236722 0.763278 0.676751 Cl\n0.236722 0.473444 0.676751 Cl\n0.526556 0.763278 0.676751 Cl\n0.096497 0.903503 0.214348 Cl\n0.096497 0.192995 0.214348 Cl\n0.807005 0.903503 0.214348 Cl\n0.192995 0.096497 0.785652 Cl\n0.903503 0.807005 0.785652 Cl\n0.903503 0.096497 0.785652 Cl\n0.429771 0.570229 0.248155 Cl\n0.429771 0.859542 0.248155 Cl\n0.140458 0.570229 0.248155 Cl\n0.859542 0.429771 0.751845 Cl\n0.570229 0.140458 0.751845 Cl\n0.570229 0.429771 0.751845 Cl\n0.763278 0.236722 0.323249 Cl\n0.763278 0.526556 0.323249 Cl\n0.473444 0.236722 0.323249 Cl\n",
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{
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"structure_string": "Cs8 Mg4 Ge12 Se32\n1.0\n7.854139 0.000000 0.000000\n0.000000 13.295712 0.000000\n0.000000 0.000000 18.130992\nCs Mg Ge Se\n8 4 12 32\ndirect\n0.756086 0.626714 0.053493 Cs\n0.743914 0.373286 0.553493 Cs\n0.256086 0.873286 0.946507 Cs\n0.243914 0.126714 0.446507 Cs\n0.269491 0.809668 0.347650 Cs\n0.230509 0.190332 0.847650 Cs\n0.769491 0.690332 0.652350 Cs\n0.730509 0.309668 0.152350 Cs\n0.983118 0.500712 0.347667 Mg\n0.516882 0.499288 0.847667 Mg\n0.483118 0.999288 0.652333 Mg\n0.016882 0.000712 0.152333 Mg\n0.765700 0.048848 0.322788 Ge\n0.734300 0.951152 0.822788 Ge\n0.265700 0.451152 0.677212 Ge\n0.234300 0.548848 0.177212 Ge\n0.739145 0.942190 0.482643 Ge\n0.760855 0.057810 0.982643 Ge\n0.239145 0.557810 0.517357 Ge\n0.260855 0.442190 0.017357 Ge\n0.518487 0.974386 0.153463 Ge\n0.981513 0.025614 0.653463 Ge\n0.018487 0.525614 0.846537 Ge\n0.481513 0.474386 0.346537 Ge\n0.993042 0.618476 0.232863 Se\n0.506958 0.381524 0.732863 Se\n0.493042 0.881524 0.767137 Se\n0.006958 0.118476 0.267137 Se\n0.986857 0.617328 0.463865 Se\n0.513143 0.382672 0.963865 Se\n0.486857 0.882672 0.536135 Se\n0.013143 0.117328 0.036135 Se\n0.764262 0.873956 0.156373 Se\n0.735738 0.126044 0.656373 Se\n0.264262 0.626044 0.843627 Se\n0.235738 0.373956 0.343627 Se\n0.771262 0.626632 0.849776 Se\n0.728738 0.373368 0.349776 Se\n0.271262 0.873368 0.150224 Se\n0.228738 0.126632 0.650224 Se\n0.779298 0.872611 0.359853 Se\n0.720702 0.127389 0.859853 Se\n0.279298 0.627389 0.640147 Se\n0.220702 0.372611 0.140147 Se\n0.733478 0.118830 0.446554 Se\n0.766522 0.881170 0.946554 Se\n0.233478 0.381170 0.553446 Se\n0.266522 0.618830 0.053446 Se\n0.501362 0.584551 0.237897 Se\n0.998638 0.415449 0.737897 Se\n0.001362 0.915449 0.762103 Se\n0.498638 0.084551 0.262103 Se\n0.497608 0.594250 0.449870 Se\n0.002392 0.405750 0.949870 Se\n0.997608 0.905750 0.550130 Se\n0.502392 0.094250 0.050130 Se\n",
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{
"id": "mp-1191129",
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"structure_string": "Cs2 Mg2 Br6 O12\n1.0\n3.514724 6.615752 0.000000\n-3.514724 6.615752 0.000000\n0.000000 4.497266 11.672342\nCs Mg Br O\n2 2 6 12\ndirect\n0.141483 0.858517 0.250000 Cs\n0.858517 0.141483 0.750000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.304818 0.251830 0.258172 Br\n0.748170 0.695182 0.241828 Br\n0.695182 0.748170 0.741828 Br\n0.251830 0.304818 0.758172 Br\n0.205456 0.203885 0.069263 O\n0.796115 0.794544 0.430737 O\n0.794544 0.796115 0.930737 O\n0.203885 0.205456 0.569263 O\n0.979246 0.624423 0.132184 O\n0.375577 0.020754 0.367816 O\n0.020754 0.375577 0.867816 O\n0.624423 0.979246 0.632184 O\n0.464862 0.737578 0.809773 O\n0.262422 0.535138 0.690227 O\n0.535138 0.262422 0.190227 O\n0.737578 0.464862 0.309773 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:37:36.583000Z",
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},
{
"id": "mp-3041",
"created_at": "2022-09-04T14:46:27.805181Z",
"structure_string": "Er4 Cd2 S8\n1.0\n0.000000 5.613509 5.613509\n5.613509 0.000000 5.613509\n5.613509 5.613509 0.000000\nEr Cd S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Er\n0.125000 0.125000 0.125000 Er\n0.125000 0.625000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.367019 0.367019 0.367019 S\n0.351057 0.882981 0.882981 S\n0.882981 0.882981 0.351057 S\n0.882981 0.351057 0.882981 S\n0.367019 0.367019 0.898943 S\n0.367019 0.898943 0.367019 S\n0.882981 0.882981 0.882981 S\n0.898943 0.367019 0.367019 S\n",
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],
"chemical_system": "Cd-Er-S",
"density": 5.399535484218292,
"density_atomic": 0.03957261685301717,
"volume": 353.7799901381196,
"volume_molar": 15.217949276308344,
"formula_full": "Er4 Cd2 S8",
"formula_reduced": "Er2CdS4",
"formula_anonymous": "AB2C4",
"energy": -80.62693239000001,
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"updated_at": "2021-11-28T01:37:43.148000Z",
"spacegroup": 227
},
{
"id": "mp-781603",
"created_at": "2022-09-04T14:46:31.655462Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.240944 0.000000 0.000000\n-2.613287 4.552207 0.000000\n-0.126726 -0.322399 10.491268\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.349032 0.321264 0.332293 Li\n0.321310 0.347187 0.832362 Li\n0.664978 0.651933 0.582052 Li\n0.651748 0.662084 0.082004 Li\n0.995807 0.329426 0.116732 Mn\n0.999556 0.678703 0.865234 Mn\n0.674989 0.998180 0.368576 Mn\n0.324589 0.999394 0.616865 Fe\n0.659355 0.003691 0.872697 B\n0.994033 0.331156 0.623647 B\n0.002424 0.659623 0.375960 B\n0.334017 0.995109 0.124316 B\n0.744918 0.068395 0.585380 O\n0.930010 0.254651 0.903409 O\n0.421637 0.032971 0.831492 O\n0.974352 0.582220 0.652277 O\n0.358510 0.269062 0.139041 O\n0.266788 0.347895 0.636421 O\n0.727096 0.630846 0.389792 O\n0.630132 0.728338 0.887424 O\n0.032529 0.421459 0.334273 O\n0.577896 0.962714 0.155445 O\n0.070632 0.752613 0.081784 O\n0.253063 0.930486 0.406723 O\n",
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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]
}