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{
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{
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{
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"structure_string": "Tm4 Co4 Sn4\n1.0\n7.107652 0.000000 0.000000\n0.000000 4.489714 0.000000\n0.000000 0.000000 7.435120\nTm Co Sn\n4 4 4\ndirect\n0.985846 0.250000 0.791877 Tm\n0.485846 0.250000 0.708123 Tm\n0.014154 0.750000 0.208123 Tm\n0.514154 0.750000 0.291877 Tm\n0.155828 0.250000 0.436993 Co\n0.655828 0.250000 0.063007 Co\n0.844172 0.750000 0.563007 Co\n0.344172 0.750000 0.936993 Co\n0.789421 0.250000 0.396425 Sn\n0.289421 0.250000 0.103575 Sn\n0.210579 0.750000 0.603575 Sn\n0.710579 0.750000 0.896425 Sn\n",
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{
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"created_at": "2022-09-04T14:39:59.014701Z",
"structure_string": "Cr4 Re2 O12\n1.0\n4.610206 0.000000 0.000000\n0.000000 4.610206 0.000000\n0.000000 0.000000 9.160088\nCr Re O\n4 2 12\ndirect\n0.000000 0.000000 0.334071 Cr\n0.500000 0.500000 0.834071 Cr\n0.000000 0.000000 0.665929 Cr\n0.500000 0.500000 0.165929 Cr\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.692176 0.692176 0.661984 O\n0.307824 0.307824 0.661984 O\n0.692176 0.692176 0.338016 O\n0.192176 0.807824 0.161984 O\n0.807824 0.192176 0.161984 O\n0.807824 0.192176 0.838016 O\n0.294809 0.294809 0.000000 O\n0.205191 0.794809 0.500000 O\n0.794809 0.205191 0.500000 O\n0.192176 0.807824 0.838016 O\n0.307824 0.307824 0.338016 O\n0.705191 0.705191 0.000000 O\n",
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{
"id": "mp-973785",
"created_at": "2022-09-04T14:40:16.022188Z",
"structure_string": "Pb2 N2\n1.0\n1.892875 -3.278556 0.000000\n1.892875 3.278556 0.000000\n0.000000 0.000000 6.558980\nPb N\n2 2\ndirect\n0.666667 0.333333 0.870341 Pb\n0.333333 0.666667 0.370341 Pb\n0.666667 0.333333 0.504660 N\n0.333333 0.666667 0.004660 N\n",
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{
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"structure_string": "Sb4 S3 N2\n1.0\n8.362082 -0.552725 -1.163014\n1.054645 3.549870 0.000000\n6.601751 -1.961341 6.101211\nSb S N\n4 3 2\ndirect\n0.277984 0.861008 0.587243 Sb\n0.722016 0.138992 0.412757 Sb\n0.679702 0.660149 0.087612 Sb\n0.320298 0.339851 0.912388 Sb\n0.000000 0.000000 0.000000 S\n0.609599 0.695201 0.750100 S\n0.390401 0.304799 0.249900 S\n0.620528 0.689736 0.352794 N\n0.379472 0.310264 0.647206 N\n",
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{
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"structure_string": "Ca1 H36 W6 C12 S6 O25\n1.0\n8.703466 0.000000 0.000000\n3.253096 11.481643 0.000000\n3.466465 0.353391 11.431854\nCa H W C S O\n1 36 6 12 6 25\ndirect\n0.000000 0.500000 0.500000 Ca\n0.189402 0.498042 0.817823 H\n0.810598 0.501958 0.182177 H\n0.129968 0.651049 0.849970 H\n0.870032 0.348951 0.150030 H\n0.003448 0.590960 0.787910 H\n0.996552 0.409040 0.212090 H\n0.193429 0.792635 0.541016 H\n0.806571 0.207365 0.458984 H\n0.004530 0.758972 0.630371 H\n0.995470 0.241028 0.369629 H\n0.130886 0.813480 0.696889 H\n0.869114 0.186520 0.303111 H\n0.939440 0.913996 0.279002 H\n0.060560 0.086004 0.720998 H\n0.719645 0.972457 0.324900 H\n0.280355 0.027543 0.675100 H\n0.837495 0.941983 0.432759 H\n0.162505 0.058017 0.567241 H\n0.575517 0.712960 0.502111 H\n0.424483 0.287040 0.497889 H\n0.625856 0.827991 0.559595 H\n0.374144 0.172009 0.440405 H\n0.511514 0.860693 0.449425 H\n0.488486 0.139307 0.550575 H\n0.760892 0.525913 0.937991 H\n0.239108 0.474087 0.062009 H\n0.653760 0.412525 0.959194 H\n0.346240 0.587475 0.040806 H\n0.860646 0.390587 0.862576 H\n0.139354 0.609413 0.137424 H\n0.571178 0.417899 0.660073 H\n0.428822 0.582101 0.339927 H\n0.750297 0.328895 0.702482 H\n0.249703 0.671105 0.297518 H\n0.546413 0.351398 0.805146 H\n0.453587 0.648602 0.194854 H\n0.696967 0.825868 0.028810 W\n0.303033 0.174132 0.971190 W\n0.649589 0.006825 0.800510 W\n0.350411 0.993175 0.199490 W\n0.338495 0.889371 0.953405 W\n0.661505 0.110629 0.046595 W\n0.129572 0.586153 0.791573 C\n0.870428 0.413847 0.208427 C\n0.131158 0.760765 0.627007 C\n0.868842 0.239235 0.372993 C\n0.826958 0.915225 0.350730 C\n0.173042 0.084775 0.649270 C\n0.606997 0.797095 0.482482 C\n0.393003 0.202905 0.517518 C\n0.742581 0.454782 0.896611 C\n0.257419 0.545218 0.103389 C\n0.627938 0.389881 0.732401 C\n0.372062 0.610119 0.267599 C\n0.248201 0.614572 0.646663 S\n0.751799 0.385428 0.353337 S\n0.798001 0.769971 0.367367 S\n0.201999 0.230029 0.632633 S\n0.655049 0.519776 0.778538 S\n0.344951 0.480224 0.221462 S\n0.211889 0.540058 0.566251 O\n0.788111 0.459942 0.433749 O\n0.929386 0.694950 0.424152 O\n0.070614 0.305050 0.575848 O\n0.795044 0.552691 0.682000 O\n0.204956 0.447309 0.318000 O\n0.500000 0.000000 0.000000 O\n0.527858 0.770736 0.986813 O\n0.472142 0.229264 0.013187 O\n0.838349 0.695824 0.049950 O\n0.161651 0.304176 0.950050 O\n0.777869 0.865065 0.862512 O\n0.222131 0.134935 0.137488 O\n0.490691 0.916802 0.801835 O\n0.509309 0.083198 0.198165 O\n0.223510 0.806837 0.916971 O\n0.776490 0.193163 0.083029 O\n0.786565 0.948800 0.061147 O\n0.213435 0.051200 0.938853 O\n0.537519 0.854503 0.184316 O\n0.462481 0.145497 0.815684 O\n0.757589 0.011805 0.652472 O\n0.242411 0.988195 0.347528 O\n0.750088 0.094659 0.876275 O\n0.249912 0.905341 0.123725 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
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],
"chemical_system": "C-Ca-H-O-S-W",
"density": 2.784906574738521,
"density_atomic": 0.07528102188285321,
"volume": 1142.3861930809983,
"volume_molar": 7.999547043039896,
"formula_full": "Ca1 H36 W6 C12 S6 O25",
"formula_reduced": "CaH36W6C12S6O25",
"formula_anonymous": "AB6C6D12E25F36",
"energy": -541.81610082,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.01310082,
"band_gap": 2.9025,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.239000Z",
"spacegroup": 2
},
{
"id": "mp-31231",
"created_at": "2022-09-04T14:40:20.817047Z",
"structure_string": "Sr10 Mo4 N14\n1.0\n-6.496473 0.000000 0.000000\n-0.112632 -9.331401 0.000000\n1.091816 3.982703 8.421624\nSr Mo N\n10 4 14\ndirect\n0.847221 0.590565 0.325325 Sr\n0.262168 0.987104 0.558163 Sr\n0.705214 0.416676 0.852934 Sr\n0.294786 0.583324 0.147066 Sr\n0.405193 0.791395 0.922897 Sr\n0.594807 0.208605 0.077103 Sr\n0.152779 0.409435 0.674675 Sr\n0.896827 0.845804 0.762109 Sr\n0.103173 0.154196 0.237891 Sr\n0.737832 0.012896 0.441837 Sr\n0.578520 0.356134 0.474753 Mo\n0.421480 0.643866 0.525247 Mo\n0.119924 0.215086 0.913448 Mo\n0.880076 0.784914 0.086552 Mo\n0.532566 0.551542 0.676577 N\n0.467434 0.448458 0.323423 N\n0.151353 0.701906 0.552241 N\n0.848647 0.298094 0.447759 N\n0.411434 0.190734 0.464448 N\n0.588566 0.809266 0.535552 N\n0.952120 0.135497 0.715682 N\n0.047880 0.864503 0.284318 N\n0.231552 0.050835 0.959583 N\n0.768448 0.949165 0.040417 N\n0.351190 0.327849 0.900002 N\n0.965286 0.346322 0.077859 N\n0.034714 0.653678 0.922141 N\n0.648810 0.672151 0.099998 N\n",
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"elements": [
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"Mo",
"N"
],
"chemical_system": "Mo-N-Sr",
"density": 4.735939887460476,
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"volume": 510.52890776193607,
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"formula_full": "Sr10 Mo4 N14",
"formula_reduced": "Sr5Mo2N7",
"formula_anonymous": "A2B5C7",
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"spacegroup": 2
}
]
}