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{
"id": "mp-1224367",
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{
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"structure_string": "K3 Si1\n1.0\n0.000000 4.271744 4.271744\n4.271744 0.000000 4.271744\n4.271744 4.271744 0.000000\nK Si\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-30449",
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"structure_string": "Mg1 Cu1 Bi1\n1.0\n0.000000 3.216197 3.216197\n3.216197 0.000000 3.216197\n3.216197 3.216197 0.000000\nMg Cu Bi\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Bi\n",
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{
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"structure_string": "Li2 Cu6 F14\n1.0\n3.669861 5.914656 0.000000\n-3.669861 5.914656 0.000000\n0.000000 3.371338 6.081944\nLi Cu F\n2 6 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.983089 0.366411 0.312016 F\n0.870922 0.307312 0.001887 F\n0.602950 0.683851 0.101842 F\n0.307312 0.870922 0.501887 F\n0.897674 0.102326 0.750000 F\n0.683851 0.602950 0.601842 F\n0.366411 0.983089 0.812016 F\n0.633589 0.016911 0.187984 F\n0.316149 0.397050 0.398158 F\n0.102326 0.897674 0.250000 F\n0.692688 0.129078 0.498113 F\n0.397050 0.316149 0.898158 F\n0.129078 0.692688 0.998113 F\n0.016911 0.633589 0.687984 F\n",
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{
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"structure_string": "Sr2 B4 Ir4\n1.0\n0.000000 4.734301 5.394584\n3.051539 0.000000 5.394584\n3.051539 4.734301 0.000000\nSr B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.826017 0.173983 0.826017 B\n0.076017 0.423983 0.076017 B\n0.173983 0.826017 0.173983 B\n0.423983 0.076017 0.423983 B\n0.130853 0.130853 0.869147 Ir\n0.380853 0.380853 0.119147 Ir\n0.119147 0.119147 0.380853 Ir\n0.869147 0.869147 0.130853 Ir\n",
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"spacegroup": 70
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{
"id": "mp-1032411",
"created_at": "2022-09-04T14:39:23.238883Z",
"structure_string": "Mg6 Mn1 Si1 O8\n1.0\n8.689841 0.000000 0.000000\n0.000000 4.359653 0.000000\n0.000000 0.000000 4.359653\nMg Mn Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249169 0.000000 0.500000 Mg\n0.750831 0.000000 0.500000 Mg\n0.249169 0.500000 0.000000 Mg\n0.750831 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Si\n0.246764 0.000000 0.000000 O\n0.753236 0.000000 0.000000 O\n0.250173 0.500000 0.500000 O\n0.749827 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Mn1 Si1 O8",
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"spacegroup": 123
},
{
"id": "mp-1343434",
"created_at": "2022-09-04T14:39:23.343240Z",
"structure_string": "Ca4 W4 O8\n1.0\n3.395796 0.000000 0.000000\n-1.677859 8.952728 0.000000\n-0.034806 -2.334794 9.420335\nCa W O\n4 4 8\ndirect\n0.385548 0.265568 0.930585 Ca\n0.614452 0.734432 0.069415 Ca\n0.322671 0.148743 0.291746 Ca\n0.677329 0.851257 0.708254 Ca\n0.012588 0.525252 0.783127 W\n0.317851 0.136261 0.619587 W\n0.682149 0.863739 0.380413 W\n0.987412 0.474748 0.216873 W\n0.562663 0.626864 0.272736 O\n0.191106 0.880076 0.535524 O\n0.808894 0.119924 0.464476 O\n0.437337 0.373136 0.727264 O\n0.590494 0.681784 0.833872 O\n0.811273 0.120228 0.762746 O\n0.409506 0.318216 0.166128 O\n0.188727 0.879772 0.237254 O\n",
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"formula_full": "Ca4 W4 O8",
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{
"id": "mp-1213303",
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"structure_string": "Eu10 Si6 O26\n1.0\n4.800657 -8.314981 0.000000\n4.800657 8.314981 0.000000\n0.000000 0.000000 7.083204\nEu Si O\n10 6 26\ndirect\n0.764798 0.758395 0.750000 Eu\n0.235202 0.241605 0.250000 Eu\n0.993597 0.235202 0.750000 Eu\n0.006403 0.764798 0.250000 Eu\n0.241605 0.006403 0.750000 Eu\n0.758395 0.993597 0.250000 Eu\n0.333333 0.666667 0.001499 Eu\n0.666667 0.333333 0.998501 Eu\n0.666667 0.333333 0.501499 Eu\n0.333333 0.666667 0.498501 Eu\n0.599752 0.968290 0.750000 Si\n0.400248 0.031710 0.250000 Si\n0.368538 0.400248 0.750000 Si\n0.631462 0.599752 0.250000 Si\n0.031710 0.631462 0.750000 Si\n0.968290 0.368538 0.250000 Si\n0.401710 0.871603 0.750000 O\n0.598290 0.128397 0.250000 O\n0.469893 0.598290 0.750000 O\n0.530107 0.401710 0.250000 O\n0.128397 0.530107 0.750000 O\n0.871603 0.469893 0.250000 O\n0.656506 0.905720 0.935456 O\n0.343494 0.094280 0.064544 O\n0.249214 0.343494 0.935456 O\n0.343494 0.094280 0.435456 O\n0.750786 0.656506 0.064544 O\n0.656506 0.905720 0.564544 O\n0.094280 0.750786 0.935456 O\n0.750786 0.656506 0.435456 O\n0.905720 0.249214 0.064544 O\n0.249214 0.343494 0.564544 O\n0.905720 0.249214 0.435456 O\n0.094280 0.750786 0.564544 O\n0.837330 0.512742 0.750000 O\n0.162670 0.487258 0.250000 O\n0.675412 0.162670 0.750000 O\n0.324588 0.837330 0.250000 O\n0.487258 0.324588 0.750000 O\n0.512742 0.675412 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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{
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{
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"structure_string": "Ti45 Se16\n1.0\n3.449992 -0.000118 -0.326032\n-0.045779 16.452829 -0.472733\n-0.059462 0.023887 17.786593\nTi Se\n45 16\ndirect\n0.272082 0.343642 0.544038 Ti\n0.658624 0.932465 0.315007 Ti\n0.648011 0.530293 0.287668 Ti\n0.622681 0.332741 0.243109 Ti\n0.440853 0.440657 0.880934 Ti\n0.358548 0.470068 0.713078 Ti\n0.381169 0.667896 0.756511 Ti\n0.473383 0.631721 0.942270 Ti\n0.567851 0.165725 0.134175 Ti\n0.965648 0.955208 0.926487 Ti\n0.733436 0.657964 0.456053 Ti\n0.561692 0.558872 0.118842 Ti\n0.697818 0.099882 0.400997 Ti\n0.134378 0.066220 0.268462 Ti\n0.740246 0.860882 0.473486 Ti\n0.302717 0.900804 0.598986 Ti\n0.782087 0.019702 0.561967 Ti\n0.184938 0.251365 0.372788 Ti\n0.782024 0.485622 0.559007 Ti\n0.183947 0.795530 0.359799 Ti\n0.262028 0.139767 0.526533 Ti\n0.994819 0.796265 0.986150 Ti\n0.092357 0.875056 0.178633 Ti\n0.000769 0.500121 0.999669 Ti\n0.897653 0.336388 0.793906 Ti\n0.912761 0.125263 0.821081 Ti\n0.915658 0.550664 0.827504 Ti\n0.088223 0.449430 0.172967 Ti\n0.523201 0.908822 0.042390 Ti\n0.435002 0.834475 0.865738 Ti\n0.528904 0.368709 0.057756 Ti\n0.554731 0.753876 0.104718 Ti\n0.293221 0.614649 0.579614 Ti\n0.106672 0.663323 0.206116 Ti\n0.821458 0.205706 0.639975 Ti\n0.447315 0.246110 0.895126 Ti\n0.007373 0.203530 0.013517 Ti\n0.868313 0.934692 0.730169 Ti\n0.711706 0.386290 0.420649 Ti\n0.223617 0.515476 0.440904 Ti\n0.344974 0.068765 0.683853 Ti\n0.218809 0.980607 0.437200 Ti\n0.480250 0.091335 0.956440 Ti\n0.817958 0.749450 0.627750 Ti\n0.038417 0.045042 0.072395 Ti\n0.029395 0.650241 0.054005 Se\n0.179616 0.636394 0.347170 Se\n0.376481 0.218502 0.749891 Se\n0.638736 0.184352 0.278979 Se\n0.972623 0.349580 0.946172 Se\n0.263599 0.758323 0.518521 Se\n0.589437 0.997881 0.174861 Se\n0.070873 0.288873 0.140507 Se\n0.364239 0.816545 0.721096 Se\n0.161505 0.415381 0.318544 Se\n0.843720 0.584734 0.681752 Se\n0.628981 0.781879 0.249919 Se\n0.827394 0.364680 0.653012 Se\n0.739463 0.242646 0.482073 Se\n0.414655 0.002713 0.823807 Se\n0.932009 0.711228 0.859153 Se\n",
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{
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"structure_string": "Al4 Pd4\n1.0\n4.908737 0.000000 0.000000\n0.000000 4.908737 0.000000\n0.000000 0.000000 4.908737\nAl Pd\n4 4\ndirect\n0.844263 0.844263 0.844263 Al\n0.655737 0.155737 0.344263 Al\n0.344263 0.655737 0.155737 Al\n0.155737 0.344263 0.655737 Al\n0.147421 0.147421 0.147421 Pd\n0.352579 0.852579 0.647421 Pd\n0.647421 0.352579 0.852579 Pd\n0.852579 0.647421 0.352579 Pd\n",
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"chemical_system": "Al-Pd",
"density": 7.491359435392077,
"density_atomic": 0.06763643282188599,
"volume": 118.2794489039247,
"volume_molar": 8.90369362893328,
"formula_full": "Al4 Pd4",
"formula_reduced": "AlPd",
"formula_anonymous": "AB",
"energy": -43.01400248,
"energy_per_atom": -5.37675031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.01400248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.040000Z",
"spacegroup": 198
},
{
"id": "mp-1187",
"created_at": "2022-09-04T14:39:24.056152Z",
"structure_string": "Th2 Ir4\n1.0\n0.000000 3.857827 3.857827\n3.857827 0.000000 3.857827\n3.857827 3.857827 0.000000\nTh Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Th\n0.000000 0.000000 0.000000 Th\n0.625000 0.625000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Ir"
],
"chemical_system": "Ir-Th",
"density": 17.82929828099463,
"density_atomic": 0.05225080789741582,
"volume": 114.83076035455413,
"volume_molar": 11.52545004054921,
"formula_full": "Th2 Ir4",
"formula_reduced": "ThIr2",
"formula_anonymous": "AB2",
"energy": -55.18109661,
"energy_per_atom": -9.196849434999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.18109661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.638000Z",
"spacegroup": 227
}
]
}