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{
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{
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{
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{
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{
"id": "mp-984355",
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{
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{
"id": "mp-765346",
"created_at": "2022-09-04T14:45:43.445691Z",
"structure_string": "Li8 V8 Si16 O48\n1.0\n5.357789 0.000000 0.000000\n0.000000 8.787661 0.000000\n0.000000 0.000000 18.288828\nLi V Si O\n8 8 16 48\ndirect\n0.120366 0.503530 0.626364 Li\n0.620366 0.996470 0.626364 Li\n0.620366 0.496470 0.873636 Li\n0.120366 0.003530 0.873636 Li\n0.879634 0.996470 0.126364 Li\n0.379634 0.503530 0.126364 Li\n0.879634 0.496470 0.373636 Li\n0.379634 0.003530 0.373636 Li\n0.119358 0.152681 0.624752 V\n0.619358 0.347319 0.624752 V\n0.619358 0.847319 0.875248 V\n0.119358 0.652681 0.875248 V\n0.880642 0.347319 0.124752 V\n0.380642 0.152681 0.124752 V\n0.880642 0.847319 0.375248 V\n0.380642 0.652681 0.375248 V\n0.226657 0.838056 0.524962 Si\n0.726657 0.661944 0.524962 Si\n0.953521 0.838828 0.725546 Si\n0.453521 0.661172 0.725546 Si\n0.953521 0.338828 0.774454 Si\n0.453521 0.161172 0.774454 Si\n0.226657 0.338056 0.975038 Si\n0.726657 0.161944 0.975038 Si\n0.273343 0.838056 0.024962 Si\n0.773343 0.661944 0.024962 Si\n0.546479 0.838828 0.225546 Si\n0.046479 0.661172 0.225546 Si\n0.546479 0.338828 0.274454 Si\n0.046479 0.161172 0.274454 Si\n0.273343 0.338056 0.475038 Si\n0.773343 0.161944 0.475038 Si\n0.948784 0.779702 0.551871 O\n0.448784 0.720298 0.551871 O\n0.280103 0.334018 0.565760 O\n0.780103 0.165982 0.565760 O\n0.288289 0.999628 0.563668 O\n0.788289 0.500372 0.563668 O\n0.954023 0.332944 0.684162 O\n0.454023 0.167056 0.684162 O\n0.454401 0.493349 0.689903 O\n0.954401 0.006651 0.689903 O\n0.688219 0.764706 0.695850 O\n0.188219 0.735294 0.695850 O\n0.688219 0.264706 0.804150 O\n0.188219 0.235294 0.804150 O\n0.454401 0.993349 0.810097 O\n0.954401 0.506651 0.810097 O\n0.954023 0.832944 0.815838 O\n0.454023 0.667056 0.815838 O\n0.288289 0.499628 0.936332 O\n0.788289 0.000372 0.936332 O\n0.280103 0.834018 0.934240 O\n0.780103 0.665982 0.934240 O\n0.948784 0.279702 0.948129 O\n0.448784 0.220298 0.948129 O\n0.551216 0.779702 0.051871 O\n0.051216 0.720298 0.051871 O\n0.219897 0.334018 0.065760 O\n0.719897 0.165982 0.065760 O\n0.211711 0.999628 0.063668 O\n0.711711 0.500372 0.063668 O\n0.545977 0.332944 0.184162 O\n0.045977 0.167056 0.184162 O\n0.045599 0.493349 0.189903 O\n0.545599 0.006651 0.189903 O\n0.811781 0.764706 0.195850 O\n0.311781 0.735294 0.195850 O\n0.811781 0.264706 0.304150 O\n0.311781 0.235294 0.304150 O\n0.045599 0.993349 0.310097 O\n0.545599 0.506651 0.310097 O\n0.545977 0.832944 0.315838 O\n0.045977 0.667056 0.315838 O\n0.211711 0.499628 0.436332 O\n0.711711 0.000372 0.436332 O\n0.219897 0.834018 0.434240 O\n0.719897 0.665982 0.434240 O\n0.551216 0.279702 0.448129 O\n0.051216 0.220298 0.448129 O\n",
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"formula_full": "Li8 V8 Si16 O48",
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{
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"structure_string": "Fe18 O18 F18\n1.0\n3.115323 0.000000 0.000000\n0.000000 14.161194 0.000000\n0.000000 0.018631 14.255654\nFe O F\n18 18 18\ndirect\n0.000000 0.986615 0.001234 Fe\n0.000000 0.990954 0.672363 Fe\n0.000000 0.986261 0.336815 Fe\n0.500000 0.847102 0.834484 Fe\n0.500000 0.848676 0.505413 Fe\n0.500000 0.846978 0.168914 Fe\n0.000000 0.654327 0.002172 Fe\n0.000000 0.655012 0.668415 Fe\n0.000000 0.656616 0.338163 Fe\n0.500000 0.513005 0.502840 Fe\n0.500000 0.514216 0.834396 Fe\n0.500000 0.515720 0.171502 Fe\n0.000000 0.323404 0.005100 Fe\n0.000000 0.319599 0.669688 Fe\n0.000000 0.320318 0.336356 Fe\n0.500000 0.158810 0.815365 Fe\n0.500000 0.179090 0.502858 Fe\n0.500000 0.178056 0.169889 Fe\n0.500000 0.932179 0.729989 O\n0.500000 0.935854 0.398749 O\n0.500000 0.935306 0.064206 O\n0.000000 0.899140 0.897346 O\n0.000000 0.899763 0.566013 O\n0.000000 0.898470 0.231208 O\n0.500000 0.602402 0.730697 O\n0.500000 0.602425 0.398388 O\n0.500000 0.601622 0.064657 O\n0.000000 0.563675 0.898765 O\n0.000000 0.565123 0.564623 O\n0.000000 0.566768 0.232835 O\n0.500000 0.270245 0.734308 O\n0.500000 0.268242 0.397619 O\n0.500000 0.266898 0.061522 O\n0.000000 0.232264 0.564757 O\n0.000000 0.232823 0.229792 O\n0.000000 0.098588 0.764396 O\n0.000000 0.767151 0.766678 F\n0.000000 0.768791 0.434934 F\n0.000000 0.767720 0.100384 F\n0.500000 0.732018 0.933729 F\n0.500000 0.733033 0.267600 F\n0.500000 0.732282 0.600885 F\n0.000000 0.434931 0.767209 F\n0.000000 0.434445 0.433349 F\n0.000000 0.433681 0.099697 F\n0.500000 0.395285 0.933121 F\n0.500000 0.399016 0.600699 F\n0.500000 0.399383 0.266561 F\n0.000000 0.230599 0.896970 F\n0.000000 0.102015 0.432460 F\n0.000000 0.101724 0.100973 F\n0.500000 0.069275 0.936477 F\n0.500000 0.066112 0.595860 F\n0.500000 0.065991 0.266578 F\n",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.954583 0.000000 0.000000\n1.092939 9.681238 0.000000\n0.530282 0.683409 10.071507\nLi Mn Co O\n9 2 5 16\ndirect\n0.882124 0.252866 0.818289 Li\n0.143620 0.744421 0.694657 Li\n0.369399 0.251184 0.560289 Li\n0.615978 0.754489 0.433605 Li\n0.871407 0.250562 0.310850 Li\n0.126909 0.748258 0.186826 Li\n0.364039 0.254314 0.065160 Li\n0.634423 0.736488 0.932199 Li\n0.229613 0.508873 0.872926 Li\n0.993007 0.002908 0.002133 Mn\n0.756120 0.500736 0.629953 Mn\n0.498123 0.003087 0.749236 Co\n0.003474 0.996627 0.498721 Co\n0.262318 0.496312 0.373138 Co\n0.505921 0.997524 0.250507 Co\n0.745747 0.499148 0.116856 Co\n0.404727 0.123557 0.909340 O\n0.686467 0.617928 0.765646 O\n0.927093 0.116898 0.657994 O\n0.230046 0.604672 0.532147 O\n0.444250 0.110408 0.403116 O\n0.665385 0.607320 0.276762 O\n0.914291 0.114277 0.158181 O\n0.156603 0.616783 0.041053 O\n0.287239 0.390650 0.706473 O\n0.560310 0.885249 0.588773 O\n0.853295 0.385994 0.469642 O\n0.093957 0.881050 0.340704 O\n0.320589 0.387655 0.221477 O\n0.579422 0.885677 0.098231 O\n0.807510 0.386593 0.990190 O\n0.066595 0.887491 0.844928 O\n",
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{
"id": "mp-780786",
"created_at": "2022-09-04T14:45:43.217976Z",
"structure_string": "Na12 Fe4 P2 C8 O32\n1.0\n0.000000 7.213865 7.213865\n7.213865 0.000000 7.213865\n7.213865 7.213865 0.000000\nNa Fe P C O\n12 4 2 8 32\ndirect\n0.958420 0.958420 0.541580 Na\n0.708420 0.291580 0.291580 Na\n0.958420 0.541580 0.958420 Na\n0.541580 0.958420 0.541580 Na\n0.708420 0.708420 0.291580 Na\n0.291580 0.708420 0.708420 Na\n0.958420 0.541580 0.541580 Na\n0.541580 0.541580 0.958420 Na\n0.291580 0.708420 0.291580 Na\n0.708420 0.291580 0.708420 Na\n0.541580 0.958420 0.958420 Na\n0.291580 0.291580 0.708420 Na\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n0.341053 0.976840 0.341053 C\n0.341053 0.341053 0.976840 C\n0.976840 0.341053 0.341053 C\n0.341053 0.341053 0.341053 C\n0.908947 0.908947 0.908947 C\n0.273160 0.908947 0.908947 C\n0.908947 0.908947 0.273160 C\n0.908947 0.273160 0.908947 C\n0.932482 0.022103 0.275549 O\n0.769866 0.275549 0.022103 O\n0.227897 0.974451 0.317518 O\n0.317518 0.974451 0.480134 O\n0.687369 0.687369 0.687369 O\n0.974451 0.317518 0.227897 O\n0.974451 0.227897 0.480134 O\n0.937892 0.687369 0.687369 O\n0.687369 0.687369 0.937892 O\n0.480134 0.317518 0.974451 O\n0.227897 0.480134 0.974451 O\n0.687369 0.937892 0.687369 O\n0.480134 0.227897 0.317518 O\n0.974451 0.480134 0.317518 O\n0.227897 0.317518 0.480134 O\n0.932482 0.769866 0.022103 O\n0.317518 0.480134 0.227897 O\n0.022103 0.932482 0.769866 O\n0.275549 0.769866 0.932482 O\n0.769866 0.022103 0.932482 O\n0.562631 0.312108 0.562631 O\n0.022103 0.769866 0.275549 O\n0.769866 0.932482 0.275549 O\n0.562631 0.562631 0.312108 O\n0.312108 0.562631 0.562631 O\n0.275549 0.022103 0.769866 O\n0.275549 0.932482 0.022103 O\n0.562631 0.562631 0.562631 O\n0.932482 0.275549 0.769866 O\n0.022103 0.275549 0.932482 O\n0.480134 0.974451 0.227897 O\n0.317518 0.227897 0.974451 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.5860106313820315,
"density_atomic": 0.07724919560837996,
"volume": 750.816879622086,
"volume_molar": 7.795732644945134,
"formula_full": "Na12 Fe4 P2 C8 O32",
"formula_reduced": "Na6Fe2P(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -411.86157615,
"energy_per_atom": -7.101061657758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.85357615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1177861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.350000Z",
"spacegroup": 203
},
{
"id": "mp-1207557",
"created_at": "2022-09-04T14:45:52.726355Z",
"structure_string": "Yb4 Mn4 B16\n1.0\n3.347475 0.000000 0.000000\n0.000000 5.901099 0.000000\n0.000000 0.000000 11.426602\nYb Mn B\n4 4 16\ndirect\n0.500000 0.375650 0.151296 Yb\n0.500000 0.624350 0.848704 Yb\n0.500000 0.124350 0.651296 Yb\n0.500000 0.875650 0.348704 Yb\n0.500000 0.379065 0.421186 Mn\n0.500000 0.620935 0.578814 Mn\n0.500000 0.120935 0.921186 Mn\n0.500000 0.879065 0.078814 Mn\n0.000000 0.113161 0.046829 B\n0.000000 0.886839 0.953171 B\n0.000000 0.386839 0.546829 B\n0.000000 0.613161 0.453171 B\n0.000000 0.138373 0.466920 B\n0.000000 0.861627 0.533080 B\n0.000000 0.361627 0.966920 B\n0.000000 0.638373 0.033080 B\n0.000000 0.023153 0.190799 B\n0.000000 0.976847 0.809201 B\n0.000000 0.476847 0.690799 B\n0.000000 0.523153 0.309201 B\n0.000000 0.220579 0.317212 B\n0.000000 0.779421 0.682788 B\n0.000000 0.279421 0.817212 B\n0.000000 0.720579 0.182788 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
"B"
],
"chemical_system": "B-Mn-Yb",
"density": 7.981173122645421,
"density_atomic": 0.10632708264796677,
"volume": 225.71859776742346,
"volume_molar": 5.663788199605191,
"formula_full": "Yb4 Mn4 B16",
"formula_reduced": "YbMnB4",
"formula_anonymous": "ABC4",
"energy": -161.35014591,
"energy_per_atom": -6.72292274625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.35014591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3312685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.674000Z",
"spacegroup": 55
}
]
}