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{
"id": "mp-8837",
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{
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{
"id": "mp-8974",
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{
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"structure_string": "Ba3 Cu6 Sn3 S12\n1.0\n3.218250 -5.574173 0.000000\n3.218250 5.574173 0.000000\n0.000000 0.000000 15.830995\nBa Cu Sn S\n3 6 3 12\ndirect\n0.426402 0.426402 0.500000 Ba\n0.000000 0.573598 0.166667 Ba\n0.573598 0.000000 0.833333 Ba\n0.369782 0.433840 0.745199 Cu\n0.935942 0.566160 0.921468 Cu\n0.433840 0.369782 0.254801 Cu\n0.064058 0.630218 0.411865 Cu\n0.566160 0.935942 0.078532 Cu\n0.630218 0.064058 0.588135 Cu\n0.704992 0.000000 0.333333 Sn\n0.000000 0.704992 0.666667 Sn\n0.295008 0.295008 0.000000 Sn\n0.765195 0.651910 0.335819 S\n0.886715 0.234805 0.002486 S\n0.348090 0.113285 0.669153 S\n0.113285 0.348090 0.330847 S\n0.234805 0.886715 0.997514 S\n0.651910 0.765195 0.664181 S\n0.939587 0.440447 0.546410 S\n0.500860 0.060413 0.213077 S\n0.060413 0.500860 0.786923 S\n0.440447 0.939587 0.453590 S\n0.499140 0.559553 0.120257 S\n0.559553 0.499140 0.879743 S\n",
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{
"id": "mp-17252",
"created_at": "2022-09-04T14:48:25.296066Z",
"structure_string": "Ba3 Cu6 Ge3 Se12\n1.0\n3.298603 -5.713349 0.000000\n3.298603 5.713349 0.000000\n0.000000 0.000000 16.404738\nBa Cu Ge Se\n3 6 3 12\ndirect\n0.448707 0.000000 0.333333 Ba\n0.551293 0.551293 0.000000 Ba\n0.000000 0.448707 0.666667 Ba\n0.077534 0.433154 0.422238 Cu\n0.355619 0.922466 0.088905 Cu\n0.566846 0.644381 0.755572 Cu\n0.922466 0.355619 0.911095 Cu\n0.433154 0.077534 0.577762 Cu\n0.644381 0.566846 0.244428 Cu\n0.000000 0.286374 0.166667 Ge\n0.286374 0.000000 0.833333 Ge\n0.713626 0.713626 0.500000 Ge\n0.532136 0.040593 0.948957 Se\n0.508457 0.467864 0.615623 Se\n0.959407 0.491543 0.282290 Se\n0.893762 0.664042 0.835865 Se\n0.229720 0.335958 0.830802 Se\n0.106238 0.770280 0.497469 Se\n0.770280 0.106238 0.502531 Se\n0.467864 0.508457 0.384377 Se\n0.335958 0.229720 0.169198 Se\n0.040593 0.532136 0.051043 Se\n0.491543 0.959407 0.717710 Se\n0.664042 0.893762 0.164135 Se\n",
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{
"id": "mp-17947",
"created_at": "2022-09-04T14:44:15.966053Z",
"structure_string": "Ba3 Cu6 Ge3 S12\n1.0\n3.138516 -5.436070 0.000000\n3.138516 5.436070 0.000000\n0.000000 0.000000 15.557983\nBa Cu Ge S\n3 6 3 12\ndirect\n0.431875 0.431875 0.500000 Ba\n0.000000 0.568125 0.166667 Ba\n0.568125 0.000000 0.833333 Ba\n0.354315 0.423404 0.744297 Cu\n0.930911 0.576596 0.922370 Cu\n0.423404 0.354315 0.255703 Cu\n0.069089 0.645685 0.410963 Cu\n0.576596 0.930911 0.077630 Cu\n0.645685 0.069089 0.589037 Cu\n0.710834 0.000000 0.333333 Ge\n0.000000 0.710834 0.666667 Ge\n0.289166 0.289166 0.000000 Ge\n0.762953 0.667696 0.331650 S\n0.904743 0.237047 0.998317 S\n0.332304 0.095257 0.664984 S\n0.095257 0.332304 0.335016 S\n0.237047 0.904743 0.001683 S\n0.667696 0.762953 0.668350 S\n0.953018 0.467885 0.552335 S\n0.514867 0.046982 0.219001 S\n0.046982 0.514867 0.780999 S\n0.467885 0.953018 0.447665 S\n0.485133 0.532115 0.114332 S\n0.532115 0.485133 0.885668 S\n",
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{
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{
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"structure_string": "Ba3 Cr2 O8\n1.0\n5.416575 -0.001247 5.836938\n2.280430 4.931429 5.845884\n-0.020545 0.001432 7.981145\nBa Cr O\n3 2 8\ndirect\n0.793071 0.793560 0.794533 Ba\n0.206951 0.205493 0.206431 Ba\n0.999799 0.004517 0.995679 Ba\n0.593097 0.594172 0.591850 Cr\n0.406851 0.408255 0.405774 Cr\n0.674957 0.662948 0.677699 O\n0.325637 0.321771 0.336979 O\n0.271377 0.272555 0.756151 O\n0.277865 0.756326 0.270963 O\n0.756316 0.277793 0.270120 O\n0.728341 0.243830 0.727726 O\n0.722002 0.729178 0.243779 O\n0.243736 0.729603 0.722317 O\n",
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{
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"structure_string": "Ba3 Cr2 O8\n1.0\n5.436636 0.010345 5.824334\n2.308302 4.919293 5.825018\n-0.016664 -0.009468 7.960266\nBa Cr O\n3 2 8\ndirect\n0.793543 0.793326 0.794244 Ba\n0.206458 0.206668 0.205762 Ba\n0.999956 0.000030 0.000007 Ba\n0.592550 0.592263 0.593626 Cr\n0.407374 0.407775 0.406387 Cr\n0.673325 0.675313 0.666672 O\n0.326904 0.324498 0.333308 O\n0.271051 0.272937 0.756365 O\n0.276929 0.756669 0.271726 O\n0.756616 0.277306 0.270052 O\n0.723040 0.243353 0.728395 O\n0.728842 0.727197 0.243616 O\n0.243411 0.722667 0.729840 O\n",
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{
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{
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"created_at": "2022-09-04T14:45:36.789719Z",
"structure_string": "Ba3 Co8 Sn3 O20\n1.0\n6.042613 8.231578 0.000000\n-6.042613 8.231578 0.000000\n0.000000 1.627241 5.071713\nBa Co Sn O\n3 8 3 20\ndirect\n0.226198 0.226198 0.269786 Ba\n0.773802 0.773802 0.730214 Ba\n0.500000 0.500000 0.000000 Ba\n0.487165 0.222703 0.659711 Co\n0.512835 0.777297 0.340289 Co\n0.777297 0.512835 0.340289 Co\n0.222703 0.487165 0.659711 Co\n0.366187 0.922696 0.837208 Co\n0.633813 0.077304 0.162792 Co\n0.077304 0.633813 0.162792 Co\n0.922696 0.366187 0.837208 Co\n0.000000 0.000000 0.000000 Sn\n0.144097 0.855903 0.500000 Sn\n0.855903 0.144097 0.500000 Sn\n0.406350 0.406350 0.516544 O\n0.593650 0.593650 0.483456 O\n0.065929 0.065929 0.601744 O\n0.934071 0.934071 0.398256 O\n0.662389 0.166930 0.424749 O\n0.337611 0.833070 0.575251 O\n0.833070 0.337611 0.575251 O\n0.166930 0.662389 0.424749 O\n0.379696 0.102699 0.678325 O\n0.620304 0.897301 0.321675 O\n0.897301 0.620304 0.321675 O\n0.102699 0.379696 0.678325 O\n0.506042 0.782874 0.987977 O\n0.493958 0.217126 0.012023 O\n0.217126 0.493958 0.012023 O\n0.782874 0.506042 0.987977 O\n0.195235 0.953483 0.109031 O\n0.804765 0.046517 0.890969 O\n0.046517 0.804765 0.890969 O\n0.953483 0.195235 0.109031 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Co",
"Sn",
"O"
],
"chemical_system": "Ba-Co-O-Sn",
"density": 5.132865819998245,
"density_atomic": 0.06738859059164239,
"volume": 504.53644602884333,
"volume_molar": 8.936439695693641,
"formula_full": "Ba3 Co8 Sn3 O20",
"formula_reduced": "Ba3Co8Sn3O20",
"formula_anonymous": "A3B3C8D20",
"energy": -233.1570166,
"energy_per_atom": -6.857559311764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.3130166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.720000Z",
"spacegroup": 12
},
{
"id": "mp-19086",
"created_at": "2022-09-04T14:47:08.391889Z",
"structure_string": "Ba3 Co3 O6\n1.0\n2.957161 -5.121953 0.000000\n2.957161 5.121953 0.000000\n0.000000 0.000000 6.893892\nBa Co O\n3 3 6\ndirect\n0.653293 0.000000 0.833333 Ba\n0.000000 0.653293 0.166667 Ba\n0.346707 0.346707 0.500000 Ba\n0.401245 0.401245 0.000000 Co\n0.000000 0.598755 0.666667 Co\n0.598755 0.000000 0.333333 Co\n0.128047 0.430780 0.870882 O\n0.569220 0.697268 0.204215 O\n0.302732 0.871953 0.537548 O\n0.697268 0.569220 0.795785 O\n0.430780 0.128047 0.129118 O\n0.871953 0.302732 0.462452 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.444941560556691,
"density_atomic": 0.05746140171865394,
"volume": 208.83583833814464,
"volume_molar": 10.480323451707594,
"formula_full": "Ba3 Co3 O6",
"formula_reduced": "BaCoO2",
"formula_anonymous": "ABC2",
"energy": -81.38814568000001,
"energy_per_atom": -6.782345473333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.35214568,
"band_gap": 0.3965999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0007115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.737000Z",
"spacegroup": 152
}
]
}