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{
"id": "mp-1104603",
"created_at": "2022-09-04T14:42:40.630416Z",
"structure_string": "Ce4 Br10\n1.0\n4.176821 0.000000 0.000000\n0.000000 8.116385 0.000000\n0.000000 0.316073 13.644205\nCe Br\n4 10\ndirect\n0.250000 0.573576 0.658679 Ce\n0.750000 0.426424 0.341321 Ce\n0.250000 0.071040 0.159427 Ce\n0.750000 0.928960 0.840573 Ce\n0.250000 0.312758 0.488487 Br\n0.750000 0.687242 0.511513 Br\n0.250000 0.947295 0.677480 Br\n0.750000 0.052705 0.322520 Br\n0.250000 0.656431 0.876845 Br\n0.750000 0.343569 0.123155 Br\n0.250000 0.148313 0.930035 Br\n0.750000 0.851687 0.069965 Br\n0.250000 0.664809 0.272077 Br\n0.750000 0.335191 0.727923 Br\n",
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{
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"structure_string": "Na4 Sr2 Sn8\n1.0\n3.368221 9.667431 0.000000\n-3.368221 9.667431 0.000000\n0.000000 0.472687 6.642566\nNa Sr Sn\n4 2 8\ndirect\n0.603952 0.799954 0.800058 Na\n0.200046 0.396048 0.699942 Na\n0.396048 0.200046 0.199942 Na\n0.799954 0.603952 0.300058 Na\n0.778928 0.221072 0.250000 Sr\n0.221072 0.778928 0.750000 Sr\n0.374688 0.780493 0.227361 Sn\n0.219507 0.625312 0.272639 Sn\n0.625312 0.219507 0.772639 Sn\n0.780493 0.374688 0.727361 Sn\n0.132197 0.174702 0.986221 Sn\n0.825298 0.867803 0.513779 Sn\n0.867803 0.825298 0.013779 Sn\n0.174702 0.132197 0.486221 Sn\n",
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{
"id": "mp-1104605",
"created_at": "2022-09-04T14:42:11.582850Z",
"structure_string": "Nd10 Ir4\n1.0\n3.352880 8.329470 0.000000\n-3.352880 8.329470 0.000000\n0.000000 0.901056 7.294342\nNd Ir\n10 4\ndirect\n0.018033 0.796508 0.919734 Nd\n0.203492 0.981967 0.580266 Nd\n0.981967 0.203492 0.080266 Nd\n0.796508 0.018033 0.419734 Nd\n0.349736 0.215062 0.815725 Nd\n0.784938 0.650264 0.684275 Nd\n0.650264 0.784938 0.184275 Nd\n0.215062 0.349736 0.315725 Nd\n0.567132 0.432868 0.750000 Nd\n0.432868 0.567132 0.250000 Nd\n0.178983 0.598207 0.573923 Ir\n0.401793 0.821017 0.926077 Ir\n0.821017 0.401793 0.426077 Ir\n0.598207 0.178983 0.073923 Ir\n",
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"density": 9.012450879582854,
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"volume": 407.42858525002435,
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"formula_full": "Nd10 Ir4",
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{
"id": "mp-1104609",
"created_at": "2022-09-04T14:43:53.767471Z",
"structure_string": "Ba2 Cd8 Pt4\n1.0\n8.541536 0.000000 0.000000\n0.000000 8.541536 0.000000\n0.000000 0.000000 4.513196\nBa Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.343446 0.089430 0.500000 Cd\n0.656554 0.910570 0.500000 Cd\n0.843446 0.410570 0.000000 Cd\n0.156554 0.589430 0.000000 Cd\n0.089430 0.343446 0.500000 Cd\n0.910570 0.656554 0.500000 Cd\n0.410570 0.843446 0.000000 Cd\n0.589430 0.156554 0.000000 Cd\n0.778692 0.221308 0.500000 Pt\n0.221308 0.778692 0.500000 Pt\n0.278692 0.278692 0.000000 Pt\n0.721308 0.721308 0.000000 Pt\n",
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"formula_full": "Ba2 Cd8 Pt4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 136
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{
"id": "mp-1104610",
"created_at": "2022-09-04T14:45:12.260117Z",
"structure_string": "Eu10 Pd4\n1.0\n3.444802 8.536897 0.000000\n-3.444802 8.536897 0.000000\n0.000000 0.991957 7.768287\nEu Pd\n10 4\ndirect\n0.016989 0.799131 0.420331 Eu\n0.200869 0.983011 0.079669 Eu\n0.983011 0.200869 0.579669 Eu\n0.799131 0.016989 0.920331 Eu\n0.360461 0.202412 0.317197 Eu\n0.797588 0.639539 0.182803 Eu\n0.639539 0.797588 0.682803 Eu\n0.202412 0.360461 0.817197 Eu\n0.585177 0.414823 0.250000 Eu\n0.414823 0.585177 0.750000 Eu\n0.185823 0.596003 0.079264 Pd\n0.403997 0.814177 0.420736 Pd\n0.814177 0.403997 0.920736 Pd\n0.596003 0.185823 0.579264 Pd\n",
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"elements": [
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"density": 7.070019069563954,
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"volume": 456.89832308154445,
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"formula_full": "Eu10 Pd4",
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{
"id": "mp-1104611",
"created_at": "2022-09-04T14:46:09.220984Z",
"structure_string": "Gd6 C2 I6\n1.0\n0.000000 3.951615 0.000000\n0.003631 0.000000 8.783555\n11.884391 0.000000 -0.464530\nGd C I\n6 2 6\ndirect\n0.250000 0.918033 0.599927 Gd\n0.750000 0.081967 0.400073 Gd\n0.250000 0.885083 0.180402 Gd\n0.750000 0.114917 0.819598 Gd\n0.250000 0.297134 0.616659 Gd\n0.750000 0.702866 0.383341 Gd\n0.250000 0.879849 0.383368 C\n0.750000 0.120151 0.616632 C\n0.250000 0.854446 0.876532 I\n0.750000 0.145554 0.123468 I\n0.250000 0.380575 0.875660 I\n0.750000 0.619425 0.124340 I\n0.250000 0.383097 0.364532 I\n0.750000 0.616903 0.635468 I\n",
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"elements": [
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"density": 6.959886940625042,
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"volume": 412.50469841406624,
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"formula_full": "Gd6 C2 I6",
"formula_reduced": "Gd3CI3",
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"spacegroup": 11
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{
"id": "mp-1104612",
"created_at": "2022-09-04T14:40:30.040497Z",
"structure_string": "Cs2 Te6 Mo6\n1.0\n0.000000 0.000000 -4.630900\n-5.371165 -9.314306 0.000000\n-5.373560 9.315655 0.000000\nCs Te Mo\n2 6 6\ndirect\n0.750000 0.666925 0.333626 Cs\n0.250000 0.333075 0.666374 Cs\n0.750000 0.692993 0.697700 Te\n0.750000 0.301999 0.995596 Te\n0.750000 0.004853 0.306633 Te\n0.250000 0.307007 0.302300 Te\n0.250000 0.698001 0.004404 Te\n0.250000 0.995147 0.693367 Te\n0.750000 0.998380 0.855810 Mo\n0.750000 0.144370 0.142793 Mo\n0.750000 0.857339 0.001422 Mo\n0.250000 0.001620 0.144190 Mo\n0.250000 0.855630 0.857207 Mo\n0.250000 0.142661 0.998578 Mo\n",
"nsites": 14,
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"spacegroup": 176
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{
"id": "mp-1104613",
"created_at": "2022-09-04T14:42:11.314176Z",
"structure_string": "Cs1 V5 Se8\n1.0\n0.000000 3.888724 0.000000\n2.340400 0.000000 -8.683683\n-9.318235 -1.944362 0.000000\nCs V Se\n1 5 8\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 V\n0.345001 0.006889 0.690002 V\n0.654999 0.993111 0.309998 V\n0.288382 0.652695 0.576764 V\n0.711618 0.347305 0.423236 V\n0.571334 0.163915 0.142668 Se\n0.428666 0.836085 0.857332 Se\n0.093572 0.836299 0.187143 Se\n0.906428 0.163701 0.812857 Se\n0.164588 0.478342 0.329176 Se\n0.835412 0.521658 0.670824 Se\n0.240496 0.163263 0.480991 Se\n0.759504 0.836737 0.519009 Se\n",
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{
"id": "mp-1104614",
"created_at": "2022-09-04T14:41:30.905123Z",
"structure_string": "Ca4 Fe4 Se4 O4\n1.0\n0.000000 -3.937303 0.000000\n-6.034201 0.000000 0.000000\n0.000000 0.000000 -13.494444\nCa Fe Se O\n4 4 4 4\ndirect\n0.750000 0.251114 0.081576 Ca\n0.750000 0.751114 0.418424 Ca\n0.250000 0.748886 0.918424 Ca\n0.250000 0.248886 0.581576 Ca\n0.750000 0.387645 0.794419 Fe\n0.750000 0.887645 0.705581 Fe\n0.250000 0.612355 0.205581 Fe\n0.250000 0.112355 0.294419 Fe\n0.750000 0.257708 0.405585 Se\n0.750000 0.757708 0.094415 Se\n0.250000 0.742292 0.594415 Se\n0.250000 0.242292 0.905585 Se\n0.750000 0.207266 0.672584 O\n0.750000 0.707266 0.827416 O\n0.250000 0.792734 0.327416 O\n0.250000 0.292734 0.172584 O\n",
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"formula_full": "Ca4 Fe4 Se4 O4",
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{
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"structure_string": "Fe6 O8\n1.0\n0.000000 0.000000 3.297483\n12.184029 0.000000 0.000000\n0.000000 5.899151 0.000000\nFe O\n6 8\ndirect\n0.000000 0.582633 0.250000 Fe\n0.000000 0.417367 0.750000 Fe\n0.000000 0.117634 0.482249 Fe\n0.000000 0.882366 0.517751 Fe\n0.000000 0.117634 0.017751 Fe\n0.000000 0.882366 0.982249 Fe\n0.000000 0.998522 0.250000 O\n0.000000 0.001478 0.750000 O\n0.000000 0.259310 0.878378 O\n0.000000 0.740690 0.121622 O\n0.000000 0.259310 0.621622 O\n0.000000 0.740690 0.378378 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Rb1 V5 S8\n1.0\n0.000000 3.292325 0.000000\n2.116335 0.000000 -8.279748\n-8.898946 -1.646163 0.000000\nRb V S\n1 5 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 V\n0.289080 0.144208 0.578161 V\n0.710920 0.855792 0.421839 V\n0.350998 0.502135 0.701995 V\n0.649002 0.497865 0.298005 V\n0.162500 0.000415 0.325000 S\n0.837500 0.999585 0.675000 S\n0.239231 0.659917 0.478462 S\n0.760769 0.340083 0.521538 S\n0.086738 0.322386 0.173476 S\n0.913262 0.677614 0.826524 S\n0.426029 0.323056 0.852057 S\n0.573971 0.676944 0.147943 S\n",
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{
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"structure_string": "Er2 Al6 C6\n1.0\n1.709544 -2.961016 0.000000\n1.709544 2.961016 0.000000\n0.000000 0.000000 17.272714\nEr Al C\n2 6 6\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.333333 0.666667 0.367022 Al\n0.666667 0.333333 0.632978 Al\n0.666667 0.333333 0.867022 Al\n0.333333 0.666667 0.132978 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.908615 C\n0.666667 0.333333 0.091385 C\n0.666667 0.333333 0.408615 C\n0.333333 0.666667 0.591385 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
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"chemical_system": "Al-C-Er",
"density": 5.39816464791153,
"density_atomic": 0.08006015392042201,
"volume": 174.86851216793417,
"volume_molar": 7.522019962621945,
"formula_full": "Er2 Al6 C6",
"formula_reduced": "Er(AlC)3",
"formula_anonymous": "AB3C3",
"energy": -91.36564791,
"energy_per_atom": -6.526117707857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.36564791,
"band_gap": 0.0260999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.225000Z",
"spacegroup": 194
}
]
}