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{
"id": "mp-1103959",
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{
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{
"id": "mp-1103961",
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"structure_string": "Yb4 Ge2 Se8\n1.0\n-6.796990 -0.099403 0.000000\n0.000000 0.000000 -7.052835\n2.536824 -7.616381 0.000000\nYb Ge Se\n4 2 8\ndirect\n0.273683 0.750000 0.945362 Yb\n0.726317 0.250000 0.054638 Yb\n0.266421 0.750000 0.438995 Yb\n0.733579 0.250000 0.561005 Yb\n0.737542 0.750000 0.805412 Ge\n0.262458 0.250000 0.194588 Ge\n0.931076 0.750000 0.102746 Se\n0.068924 0.250000 0.897254 Se\n0.936779 0.750000 0.612310 Se\n0.063221 0.250000 0.387690 Se\n0.496145 0.495890 0.743814 Se\n0.503855 0.995890 0.256186 Se\n0.503855 0.504110 0.256186 Se\n0.496145 0.004110 0.743814 Se\n",
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"density": 6.649163450025862,
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},
{
"id": "mp-1103963",
"created_at": "2022-09-04T14:41:10.448155Z",
"structure_string": "Lu6 Pd8\n1.0\n4.200293 -6.496105 0.000000\n4.200293 6.496105 0.000000\n-5.846478 0.000000 5.065624\nLu Pd\n6 8\ndirect\n0.975958 0.596363 0.722683 Lu\n0.722683 0.975958 0.596363 Lu\n0.596363 0.722683 0.975958 Lu\n0.024042 0.403637 0.277317 Lu\n0.277317 0.024042 0.403637 Lu\n0.403637 0.277317 0.024042 Lu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.935848 0.771266 0.449304 Pd\n0.449304 0.935848 0.771266 Pd\n0.771266 0.449304 0.935848 Pd\n0.064152 0.228734 0.550696 Pd\n0.550696 0.064152 0.228734 Pd\n0.228734 0.550696 0.064152 Pd\n",
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"formula_full": "Lu6 Pd8",
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{
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"created_at": "2022-09-04T14:39:12.427373Z",
"structure_string": "Er10 Ir4\n1.0\n0.000000 6.463562 0.000000\n-0.001276 0.000000 7.161720\n7.709720 -3.231781 -0.924945\nEr Ir\n10 4\ndirect\n0.969771 0.918478 0.181581 Er\n0.788190 0.581522 0.818419 Er\n0.030229 0.081522 0.818419 Er\n0.211810 0.418478 0.181581 Er\n0.654003 0.818803 0.442726 Er\n0.211277 0.681197 0.557274 Er\n0.345997 0.181197 0.557274 Er\n0.788723 0.318803 0.442726 Er\n0.427239 0.750000 0.000000 Er\n0.572761 0.250000 0.000000 Er\n0.827474 0.573376 0.218726 Ir\n0.608748 0.926624 0.781274 Ir\n0.172526 0.426624 0.781274 Ir\n0.391252 0.073376 0.218726 Ir\n",
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"elements": [
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"density": 11.360037788955859,
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"volume": 356.8770160610295,
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"formula_full": "Er10 Ir4",
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{
"id": "mp-1103966",
"created_at": "2022-09-04T14:39:08.906691Z",
"structure_string": "Cd1 Mo6 Se8\n1.0\n4.766001 -4.893354 0.000000\n4.766001 4.893354 0.000000\n-0.258108 0.000000 6.825911\nCd Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.553591 0.418619 0.234117 Mo\n0.418619 0.234117 0.553591 Mo\n0.234117 0.553591 0.418619 Mo\n0.446409 0.581381 0.765883 Mo\n0.581381 0.765883 0.446409 Mo\n0.765883 0.446409 0.581381 Mo\n0.229061 0.229061 0.229061 Se\n0.770939 0.770939 0.770939 Se\n0.125488 0.376100 0.740023 Se\n0.376100 0.740023 0.125488 Se\n0.740023 0.125488 0.376100 Se\n0.874512 0.623900 0.259977 Se\n0.623900 0.259977 0.874512 Se\n0.259977 0.874512 0.623900 Se\n",
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"density": 6.883085026707372,
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"formula_full": "Cd1 Mo6 Se8",
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"spacegroup": 148
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{
"id": "mp-1103967",
"created_at": "2022-09-04T14:48:10.434845Z",
"structure_string": "Mn1 Re2 O10\n1.0\n0.191880 0.000000 -5.664239\n0.000000 -5.830872 0.000000\n-7.393401 2.915436 2.910752\nMn Re O\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.300681 0.634287 0.268574 Re\n0.699319 0.365713 0.731426 Re\n0.273120 0.813969 0.130565 O\n0.273120 0.316596 0.130565 O\n0.726880 0.186031 0.869435 O\n0.726880 0.683404 0.869435 O\n0.595145 0.726269 0.452538 O\n0.404855 0.273731 0.547462 O\n0.100783 0.907143 0.814286 O\n0.899217 0.092857 0.185714 O\n0.056805 0.673253 0.346506 O\n0.943195 0.326747 0.653494 O\n",
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"formula_full": "Mn1 Re2 O10",
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"spacegroup": 12
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{
"id": "mp-1103969",
"created_at": "2022-09-04T14:39:09.102926Z",
"structure_string": "Na1 Cr5 Se8\n1.0\n1.846497 9.459627 0.000000\n-1.846497 9.459627 0.000000\n0.000000 2.347470 8.692831\nNa Cr Se\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.342085 0.342085 0.978345 Cr\n0.657915 0.657915 0.021655 Cr\n0.295805 0.295805 0.335405 Cr\n0.704195 0.704195 0.664595 Cr\n0.574197 0.574197 0.841479 Se\n0.425803 0.425803 0.158521 Se\n0.084886 0.084886 0.177282 Se\n0.915114 0.915114 0.822718 Se\n0.169165 0.169165 0.509220 Se\n0.830835 0.830835 0.490780 Se\n0.239032 0.239032 0.842367 Se\n0.760968 0.760968 0.157633 Se\n",
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{
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"structure_string": "Fe4 S4 O16 F4\n1.0\n0.000001 -7.240376 -0.000004\n6.421744 -0.000003 -3.663027\n0.029390 0.000004 7.433323\nFe S O F\n4 4 16 4\ndirect\n0.750005 0.750000 0.000004 Fe\n0.250001 0.750001 0.499996 Fe\n0.249997 0.250001 0.000001 Fe\n0.749999 0.250005 0.500005 Fe\n0.870211 0.500000 0.250000 S\n0.370211 0.000001 0.249999 S\n0.629789 0.999998 0.749998 S\n0.129789 0.500001 0.750001 S\n0.986151 0.337909 0.083412 O\n0.486153 0.837912 0.083413 O\n0.513848 0.162087 0.916586 O\n0.013849 0.662093 0.916592 O\n0.986152 0.662089 0.416589 O\n0.486152 0.162090 0.416588 O\n0.513847 0.837907 0.583409 O\n0.013847 0.337912 0.583413 O\n0.247636 0.903547 0.338362 O\n0.747636 0.403549 0.338367 O\n0.252363 0.596452 0.661634 O\n0.752364 0.096450 0.661633 O\n0.747635 0.596453 0.161636 O\n0.247636 0.096450 0.161631 O\n0.752363 0.903546 0.838364 O\n0.252365 0.403547 0.838364 O\n0.331871 0.500000 0.249999 F\n0.831874 0.000000 0.250000 F\n0.168128 0.000001 0.749998 F\n0.668128 0.500002 0.750003 F\n",
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{
"id": "mp-1103972",
"created_at": "2022-09-04T14:41:10.498763Z",
"structure_string": "Ce4 Co3 B6\n1.0\n-2.607185 -4.515777 0.000000\n-5.214370 0.000000 0.000000\n-2.607185 -1.505259 -7.292952\nCe Co B\n4 3 6\ndirect\n0.736530 0.736530 0.790409 Ce\n0.263470 0.263470 0.209591 Ce\n0.597279 0.597279 0.208164 Ce\n0.402721 0.402721 0.791836 Ce\n0.000000 0.000000 0.000000 Co\n0.886597 0.886597 0.340208 Co\n0.113403 0.113403 0.659792 Co\n0.500000 0.169039 0.500000 B\n0.830961 0.500000 0.500000 B\n0.169039 0.830961 0.500000 B\n0.169039 0.500000 0.500000 B\n0.830961 0.169039 0.500000 B\n0.500000 0.830961 0.500000 B\n",
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{
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"structure_string": "Cr4 Cu2 O8\n1.0\n-3.033929 -3.033929 4.087913\n-3.033965 3.033958 -4.087918\n3.033958 -3.033961 -4.087915\nCr Cu O\n4 2 8\ndirect\n0.250005 0.875002 0.624995 Cr\n0.749993 0.374991 0.624996 Cr\n0.749996 0.375004 0.124999 Cr\n0.250005 0.375004 0.625008 Cr\n0.500000 0.749998 0.250002 Cu\n0.000001 0.000002 0.999999 Cu\n0.219394 0.598919 0.379525 O\n0.780606 0.160130 0.379524 O\n0.719412 0.589897 0.870487 O\n0.280589 0.151075 0.870486 O\n0.780606 0.620475 0.401081 O\n0.219395 0.620476 0.839870 O\n0.280588 0.129513 0.410102 O\n0.719411 0.129514 0.848925 O\n",
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"id": "mp-1103974",
"created_at": "2022-09-04T14:40:27.901663Z",
"structure_string": "La1 Mo6 S8\n1.0\n4.690592 -4.606434 0.000000\n4.690592 4.606434 0.000000\n0.166805 0.000000 6.572143\nLa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.437645 0.579283 0.773280 Mo\n0.773280 0.437645 0.579283 Mo\n0.579283 0.773280 0.437645 Mo\n0.562355 0.420717 0.226720 Mo\n0.226720 0.562355 0.420717 Mo\n0.420717 0.226720 0.562355 Mo\n0.755848 0.755848 0.755848 S\n0.244152 0.244152 0.244152 S\n0.253302 0.872415 0.626910 S\n0.626910 0.253302 0.872415 S\n0.872415 0.626910 0.253302 S\n0.746698 0.127585 0.373090 S\n0.373090 0.746698 0.127585 S\n0.127585 0.373090 0.746698 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"La",
"Mo",
"S"
],
"chemical_system": "La-Mo-S",
"density": 5.677643205722519,
"density_atomic": 0.05281554277962513,
"volume": 284.0073056256957,
"volume_molar": 11.40221314230853,
"formula_full": "La1 Mo6 S8",
"formula_reduced": "La(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -121.32468688999998,
"energy_per_atom": -8.088312459333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.30068689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.838000Z",
"spacegroup": 148
}
]
}