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{
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{
"id": "mp-1110872",
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"structure_string": "K2 Y1 Ag1 Cl6\n1.0\n0.000000 5.361774 5.361774\n5.361774 0.000000 5.361774\n5.361774 5.361774 0.000000\nK Y Ag 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 Y\n0.000000 0.000000 0.000000 Ag\n0.745400 0.254600 0.254600 Cl\n0.254600 0.254600 0.745400 Cl\n0.254600 0.745400 0.745400 Cl\n0.254600 0.745400 0.254600 Cl\n0.745400 0.254600 0.745400 Cl\n0.745400 0.745400 0.254600 Cl\n",
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{
"id": "mp-1191665",
"created_at": "2022-09-04T14:44:11.361868Z",
"structure_string": "Tb4 Ga16 Co3\n1.0\n6.036065 0.000000 0.000000\n0.000000 6.036065 0.000000\n0.000000 0.000000 11.106339\nTb Ga Co\n4 16 3\ndirect\n0.500000 0.000000 0.805727 Tb\n0.000000 0.500000 0.805727 Tb\n0.500000 0.000000 0.194273 Tb\n0.000000 0.500000 0.194273 Tb\n0.250126 0.250126 0.615462 Ga\n0.749874 0.749874 0.615462 Ga\n0.749874 0.250126 0.615462 Ga\n0.250126 0.749874 0.615462 Ga\n0.749874 0.749874 0.384538 Ga\n0.250126 0.250126 0.384538 Ga\n0.250126 0.749874 0.384538 Ga\n0.749874 0.250126 0.384538 Ga\n0.280425 0.280425 0.000000 Ga\n0.719575 0.719575 0.000000 Ga\n0.719575 0.280425 0.000000 Ga\n0.280425 0.719575 0.000000 Ga\n0.500000 0.500000 0.804578 Ga\n0.500000 0.500000 0.195422 Ga\n0.000000 0.000000 0.781095 Ga\n0.000000 0.000000 0.218905 Ga\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 23,
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"formula_full": "Tb4 Ga16 Co3",
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{
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"structure_string": "Li1 Mg1 Au2\n1.0\n0.000000 3.232674 3.232674\n3.232674 0.000000 3.232674\n3.232674 3.232674 0.000000\nLi Mg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"formula_full": "Li1 Mg1 Au2",
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{
"id": "mp-1215504",
"created_at": "2022-09-04T14:44:11.418609Z",
"structure_string": "Zn1 Cd1 Te1 Se1\n1.0\n-2.179981 -3.785709 -0.003272\n-4.359962 0.000000 0.000000\n0.000000 -0.006302 -7.242060\nZn Cd Te Se\n1 1 1 1\ndirect\n0.333238 0.333381 0.014829 Zn\n0.665916 0.667042 0.477216 Cd\n0.334239 0.332880 0.646010 Te\n0.666607 0.666697 0.109946 Se\n",
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"formula_full": "Zn1 Cd1 Te1 Se1",
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{
"id": "mp-1248475",
"created_at": "2022-09-04T14:44:11.421100Z",
"structure_string": "Cs1 Mg6 Al1\n1.0\n9.220094 1.809750 0.000000\n-3.042758 5.270210 0.000000\n0.000000 0.000000 5.121055\nCs Mg Al\n1 6 1\ndirect\n0.079769 0.789884 0.250000 Cs\n0.637594 0.314360 0.250000 Mg\n0.637594 0.823233 0.250000 Mg\n0.407774 0.205384 0.750000 Mg\n0.407774 0.702392 0.750000 Mg\n0.743201 0.121601 0.750000 Mg\n0.717474 0.608738 0.750000 Mg\n0.368820 0.434410 0.250000 Al\n",
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{
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"structure_string": "Eu2 Zn4 Sn4\n1.0\n4.630127 0.000000 0.000000\n0.000000 4.630127 0.000000\n0.000000 0.000000 11.374232\nEu Zn Sn\n2 4 4\ndirect\n0.000000 0.500000 0.243964 Eu\n0.500000 0.000000 0.756036 Eu\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.361573 Zn\n0.000000 0.500000 0.638427 Zn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.132827 Sn\n0.000000 0.500000 0.867173 Sn\n",
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{
"id": "mp-18703",
"created_at": "2022-09-04T14:44:11.422994Z",
"structure_string": "Ba4 Mn4 P8 O28\n1.0\n5.645387 0.000000 -0.022751\n0.000000 8.697096 0.000000\n-0.034089 0.000000 13.152002\nBa Mn P O\n4 4 8 28\ndirect\n0.781712 0.354642 0.219379 Ba\n0.718287 0.854642 0.280621 Ba\n0.218288 0.645358 0.780621 Ba\n0.281713 0.145358 0.719379 Ba\n0.683490 0.840973 0.607345 Mn\n0.316510 0.159027 0.392655 Mn\n0.816510 0.340973 0.892655 Mn\n0.183490 0.659027 0.107345 Mn\n0.310507 0.305202 0.019160 P\n0.189493 0.805202 0.480840 P\n0.689493 0.694798 0.980840 P\n0.810507 0.194798 0.519160 P\n0.251760 0.548744 0.335849 P\n0.751760 0.951256 0.835849 P\n0.748240 0.451256 0.664151 P\n0.248240 0.048743 0.164151 P\n0.235642 0.627199 0.447577 O\n0.264358 0.127199 0.052423 O\n0.764358 0.372801 0.552423 O\n0.735642 0.872802 0.947577 O\n0.500446 0.577386 0.295079 O\n0.999553 0.077387 0.204921 O\n0.499554 0.422613 0.704921 O\n0.000447 0.922613 0.795079 O\n0.183471 0.407816 0.097372 O\n0.316529 0.907816 0.402628 O\n0.816529 0.592184 0.902628 O\n0.683471 0.092184 0.597372 O\n0.803907 0.684330 0.087141 O\n0.696092 0.184329 0.412859 O\n0.196093 0.315671 0.912859 O\n0.303908 0.815671 0.587141 O\n0.561778 0.875434 0.766796 O\n0.938222 0.375434 0.733204 O\n0.438222 0.124567 0.233204 O\n0.061778 0.624567 0.266796 O\n0.808076 0.620841 0.648699 O\n0.691924 0.120842 0.851301 O\n0.420472 0.669361 0.979676 O\n0.308076 0.879158 0.148699 O\n0.920473 0.830639 0.479676 O\n0.579528 0.330639 0.020324 O\n0.079527 0.169361 0.520324 O\n0.191924 0.379158 0.351301 O\n",
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{
"id": "mp-1522941",
"created_at": "2022-09-04T14:44:11.453459Z",
"structure_string": "Ca4 Eu4 Al4 Bi4 O24\n1.0\n8.791781 0.000000 0.000000\n0.000000 8.749250 0.000000\n0.000000 0.000000 8.548773\nCa Eu Al Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n-0.000000 0.000000 0.500000 Ca\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.500000 -0.000000 Eu\n0.749316 0.754160 0.745419 Al\n0.250684 0.245840 0.745419 Al\n0.250684 0.754160 0.254581 Al\n0.749316 0.245840 0.254581 Al\n0.249782 0.240216 0.261059 Bi\n0.750218 0.759784 0.261059 Bi\n0.750218 0.240216 0.738941 Bi\n0.249782 0.759784 0.738941 Bi\n0.983086 0.221850 0.275869 O\n0.016914 0.778150 0.275869 O\n0.016914 0.221850 0.724132 O\n0.983086 0.778150 0.724132 O\n0.277815 0.984829 0.217958 O\n0.277815 0.015171 0.782042 O\n0.722185 0.015171 0.217958 O\n0.722185 0.984829 0.782042 O\n0.223866 0.275264 0.982184 O\n0.776134 0.275264 0.017816 O\n0.223866 0.724736 0.017816 O\n0.776134 0.724736 0.982184 O\n0.518789 0.277853 0.221569 O\n0.481211 0.722147 0.221569 O\n0.481211 0.277853 0.778431 O\n0.518789 0.722147 0.778431 O\n0.225186 0.518546 0.275949 O\n0.225186 0.481454 0.724051 O\n0.774814 0.481454 0.275949 O\n0.774814 0.518546 0.724051 O\n0.279249 0.224465 0.513196 O\n0.720751 0.224465 0.486804 O\n0.279249 0.775535 0.486804 O\n0.720751 0.775535 0.513196 O\n",
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{
"id": "mp-1019892",
"created_at": "2022-09-04T14:44:11.348844Z",
"structure_string": "La4 B16 O30\n1.0\n4.255833 0.000000 0.000000\n0.000000 9.265598 0.000000\n0.000000 5.659097 11.275799\nLa B O\n4 16 30\ndirect\n0.264828 0.856340 0.948137 La\n0.264828 0.143660 0.551863 La\n0.735172 0.143660 0.051863 La\n0.735172 0.856340 0.448137 La\n0.214334 0.892762 0.204379 B\n0.214334 0.107238 0.295621 B\n0.785666 0.107238 0.795621 B\n0.785666 0.892762 0.704379 B\n0.730907 0.715972 0.234524 B\n0.730907 0.284028 0.265476 B\n0.269093 0.284028 0.765476 B\n0.269093 0.715972 0.734524 B\n0.217794 0.404822 0.126671 B\n0.217794 0.595178 0.373329 B\n0.782206 0.595178 0.873329 B\n0.782206 0.404822 0.626671 B\n0.707755 0.584595 0.086682 B\n0.707755 0.415405 0.413318 B\n0.292245 0.415405 0.913318 B\n0.292245 0.584595 0.586682 B\n0.259137 0.970999 0.078899 O\n0.259137 0.029001 0.421101 O\n0.740863 0.029001 0.921101 O\n0.740863 0.970999 0.578899 O\n0.879026 0.858392 0.235225 O\n0.879026 0.141608 0.264775 O\n0.120974 0.141608 0.764775 O\n0.120974 0.858392 0.735225 O\n0.618359 0.724470 0.764236 O\n0.618359 0.275530 0.735764 O\n0.381641 0.275530 0.235764 O\n0.381641 0.724470 0.264236 O\n0.772862 0.711194 0.122908 O\n0.772862 0.288806 0.377092 O\n0.227138 0.288806 0.877092 O\n0.227138 0.711194 0.622908 O\n0.808313 0.659947 0.960486 O\n0.808313 0.340053 0.539514 O\n0.191687 0.340053 0.039514 O\n0.191687 0.659947 0.460486 O\n0.877945 0.426637 0.161048 O\n0.877945 0.573363 0.338952 O\n0.122055 0.573363 0.838952 O\n0.122055 0.426637 0.661048 O\n0.372125 0.554952 0.091478 O\n0.372125 0.445048 0.408522 O\n0.627875 0.445048 0.908522 O\n0.627875 0.554952 0.591478 O\n0.347267 0.000000 0.250000 O\n0.652733 0.000000 0.750000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.513558754562891,
"density_atomic": 0.11245134313298882,
"volume": 444.6367522784346,
"volume_molar": 5.355330218579968,
"formula_full": "La4 B16 O30",
"formula_reduced": "La2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -430.34587993,
"energy_per_atom": -8.6069175986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.73587993,
"band_gap": 4.2339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.601000Z",
"spacegroup": 13
},
{
"id": "mp-1205446",
"created_at": "2022-09-04T14:44:11.052415Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.492337 0.000000 0.000000\n0.000000 7.026835 0.000000\n0.000000 3.613163 32.035653\nHg Br O\n32 12 16\ndirect\n0.131049 0.863273 0.493249 Hg\n0.368951 0.863273 0.993249 Hg\n0.868951 0.136727 0.506751 Hg\n0.631049 0.136727 0.006751 Hg\n0.669340 0.592561 0.460890 Hg\n0.830660 0.592561 0.960890 Hg\n0.330660 0.407439 0.539110 Hg\n0.169340 0.407439 0.039110 Hg\n0.676551 0.823808 0.391300 Hg\n0.823449 0.823808 0.891300 Hg\n0.323449 0.176192 0.608700 Hg\n0.176551 0.176192 0.108700 Hg\n0.129810 0.453747 0.429960 Hg\n0.370190 0.453747 0.929960 Hg\n0.870190 0.546253 0.570040 Hg\n0.629810 0.546253 0.070040 Hg\n0.924296 0.272602 0.376423 Hg\n0.575704 0.272602 0.876423 Hg\n0.075704 0.727398 0.623577 Hg\n0.424296 0.727398 0.123577 Hg\n0.911552 0.010030 0.287069 Hg\n0.588448 0.010030 0.787069 Hg\n0.088448 0.989970 0.712931 Hg\n0.411552 0.989970 0.212931 Hg\n0.132033 0.572818 0.280284 Hg\n0.367967 0.572818 0.780284 Hg\n0.867967 0.427182 0.719716 Hg\n0.632033 0.427182 0.219716 Hg\n0.432554 0.190340 0.321901 Hg\n0.067446 0.190340 0.821901 Hg\n0.567446 0.809660 0.678099 Hg\n0.932554 0.809660 0.178099 Hg\n0.498760 0.174558 0.443917 Br\n0.001240 0.174558 0.943917 Br\n0.501240 0.825442 0.556083 Br\n0.998760 0.825442 0.056083 Br\n0.182334 0.840785 0.370890 Br\n0.317666 0.840785 0.870890 Br\n0.817666 0.159215 0.629110 Br\n0.682334 0.159215 0.129110 Br\n0.648782 0.601523 0.311622 Br\n0.851218 0.601523 0.811622 Br\n0.351218 0.398477 0.688378 Br\n0.148782 0.398477 0.188378 Br\n0.271986 0.592231 0.480206 O\n0.228014 0.592231 0.980206 O\n0.728014 0.407769 0.519794 O\n0.771986 0.407769 0.019794 O\n0.724136 0.077676 0.342007 O\n0.775864 0.077676 0.842007 O\n0.275864 0.922324 0.657993 O\n0.224136 0.922324 0.157993 O\n0.108624 0.849242 0.250240 O\n0.391376 0.849242 0.750240 O\n0.891376 0.150758 0.749760 O\n0.608624 0.150758 0.249760 O\n0.135164 0.291196 0.307827 O\n0.364836 0.291196 0.807827 O\n0.864836 0.708804 0.692173 O\n0.635164 0.708804 0.192173 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 8.67342926879744,
"density_atomic": 0.04105413053747374,
"volume": 1461.4850981981626,
"volume_molar": 14.668781633319597,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -145.89521449,
"energy_per_atom": -2.4315869081666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49521449,
"band_gap": 0.6139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.989000Z",
"spacegroup": 14
}
]
}