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{
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"results": [
{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
"energy_per_atom": -7.534206199652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -964.82969275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.7697567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
},
{
"id": "mp-683972",
"created_at": "2022-09-04T14:39:45.905905Z",
"structure_string": "Cs30 Ag24 C48 I6 N48\n1.0\n-10.063398 10.063398 10.063398\n10.063398 -10.063398 10.063398\n10.063398 10.063398 -10.063398\nCs Ag C I N\n30 24 48 6 48\ndirect\n0.701931 0.068923 0.505384 Cs\n0.068923 0.505384 0.701931 Cs\n0.994616 0.063538 0.196547 Cs\n0.696547 0.563538 0.494616 Cs\n0.298069 0.866991 0.803453 Cs\n0.633009 0.931077 0.936462 Cs\n0.063538 0.196547 0.994616 Cs\n0.250000 0.125000 0.875000 Cs\n0.125000 0.875000 0.250000 Cs\n0.798069 0.303453 0.366991 Cs\n0.431077 0.133009 0.436462 Cs\n0.436462 0.431077 0.133009 Cs\n0.196547 0.994616 0.063538 Cs\n0.201931 0.005384 0.568923 Cs\n0.936462 0.633009 0.931077 Cs\n0.375000 0.625000 0.750000 Cs\n0.875000 0.250000 0.125000 Cs\n0.866991 0.803453 0.298069 Cs\n0.505384 0.701931 0.068923 Cs\n0.625000 0.750000 0.375000 Cs\n0.005384 0.568923 0.201931 Cs\n0.750000 0.375000 0.625000 Cs\n0.931077 0.936462 0.633009 Cs\n0.133009 0.436462 0.431077 Cs\n0.568923 0.201931 0.005384 Cs\n0.803453 0.298069 0.866991 Cs\n0.366991 0.798069 0.303453 Cs\n0.494616 0.696547 0.563538 Cs\n0.563538 0.494616 0.696547 Cs\n0.303453 0.366991 0.798069 Cs\n0.299852 0.294297 0.427244 Ag\n0.127392 0.700148 0.494445 Ag\n0.005555 0.705703 0.632947 Ag\n0.794297 0.799852 0.927244 Ag\n0.367053 0.872608 0.072756 Ag\n0.132947 0.205703 0.505555 Ag\n0.372608 0.867053 0.572756 Ag\n0.627392 0.994445 0.200148 Ag\n0.072756 0.367053 0.872608 Ag\n0.632947 0.005555 0.705703 Ag\n0.700148 0.494445 0.127392 Ag\n0.799852 0.927244 0.794297 Ag\n0.427244 0.299852 0.294297 Ag\n0.200148 0.627392 0.994445 Ag\n0.872608 0.072756 0.367053 Ag\n0.867053 0.572756 0.372608 Ag\n0.927244 0.794297 0.799852 Ag\n0.505555 0.132947 0.205703 Ag\n0.205703 0.505555 0.132947 Ag\n0.705703 0.632947 0.005555 Ag\n0.994445 0.200148 0.627392 Ag\n0.494445 0.127392 0.700148 Ag\n0.294297 0.427244 0.299852 Ag\n0.572756 0.372608 0.867053 Ag\n0.934588 0.847501 0.012459 C\n0.065412 0.412913 0.077872 C\n0.334331 0.918173 0.176472 C\n0.834331 0.676472 0.418173 C\n0.512459 0.347501 0.434588 C\n0.081827 0.758300 0.416158 C\n0.418173 0.834331 0.676472 C\n0.087087 0.152499 0.664958 C\n0.657859 0.741700 0.823528 C\n0.012459 0.934588 0.847501 C\n0.652499 0.587087 0.164958 C\n0.577872 0.912913 0.565412 C\n0.077872 0.065412 0.412913 C\n0.176472 0.334331 0.918173 C\n0.434588 0.512459 0.347501 C\n0.083842 0.842141 0.665669 C\n0.664958 0.087087 0.152499 C\n0.758300 0.416158 0.081827 C\n0.258300 0.581827 0.916158 C\n0.565412 0.577872 0.912913 C\n0.847501 0.012459 0.934588 C\n0.842141 0.665669 0.083842 C\n0.165669 0.342141 0.583842 C\n0.422128 0.835042 0.987541 C\n0.676472 0.418173 0.834331 C\n0.152499 0.664958 0.087087 C\n0.741700 0.823528 0.657859 C\n0.342141 0.583842 0.165669 C\n0.241700 0.157859 0.323528 C\n0.922128 0.487541 0.335042 C\n0.587087 0.164958 0.652499 C\n0.835042 0.987541 0.422128 C\n0.335042 0.922128 0.487541 C\n0.583842 0.165669 0.342141 C\n0.412913 0.077872 0.065412 C\n0.347501 0.434588 0.512459 C\n0.912913 0.565412 0.577872 C\n0.416158 0.081827 0.758300 C\n0.164958 0.652499 0.587087 C\n0.157859 0.323528 0.241700 C\n0.918173 0.176472 0.334331 C\n0.487541 0.335042 0.922128 C\n0.823528 0.657859 0.741700 C\n0.323528 0.241700 0.157859 C\n0.665669 0.083842 0.842141 C\n0.581827 0.916158 0.258300 C\n0.916158 0.258300 0.581827 C\n0.987541 0.422128 0.835042 C\n0.125000 0.750000 0.875000 I\n0.750000 0.875000 0.125000 I\n0.250000 0.625000 0.375000 I\n0.875000 0.125000 0.750000 I\n0.625000 0.375000 0.250000 I\n0.375000 0.250000 0.625000 I\n0.237022 0.317609 0.945250 N\n0.445250 0.817609 0.737022 N\n0.358447 0.045683 0.986297 N\n0.812764 0.940613 0.454317 N\n0.127849 0.687236 0.141553 N\n0.454317 0.812764 0.940613 N\n0.762978 0.580587 0.708228 N\n0.580587 0.708228 0.762978 N\n0.440613 0.312764 0.954317 N\n0.013703 0.872151 0.059387 N\n0.687236 0.141553 0.127849 N\n0.141553 0.127849 0.687236 N\n0.513703 0.559387 0.372151 N\n0.208228 0.080587 0.262978 N\n0.419413 0.627641 0.182391 N\n0.045683 0.986297 0.358447 N\n0.291772 0.554750 0.872359 N\n0.641553 0.187236 0.627849 N\n0.059387 0.013703 0.872151 N\n0.554750 0.872359 0.291772 N\n0.627849 0.641553 0.187236 N\n0.187236 0.627849 0.641553 N\n0.372151 0.513703 0.559387 N\n0.954317 0.440613 0.312764 N\n0.372359 0.054750 0.791772 N\n0.545683 0.858447 0.486297 N\n0.486297 0.545683 0.858447 N\n0.127641 0.919413 0.682391 N\n0.858447 0.486297 0.545683 N\n0.737022 0.445250 0.817609 N\n0.986297 0.358447 0.045683 N\n0.872359 0.291772 0.554750 N\n0.312764 0.954317 0.440613 N\n0.080587 0.262978 0.208228 N\n0.919413 0.682391 0.127641 N\n0.627641 0.182391 0.419413 N\n0.054750 0.791772 0.372359 N\n0.182391 0.419413 0.627641 N\n0.682391 0.127641 0.919413 N\n0.708228 0.762978 0.580587 N\n0.872151 0.059387 0.013703 N\n0.317609 0.945250 0.237022 N\n0.791772 0.372359 0.054750 N\n0.817609 0.737022 0.445250 N\n0.559387 0.372151 0.513703 N\n0.262978 0.208228 0.080587 N\n0.940613 0.454317 0.812764 N\n0.945250 0.237022 0.317609 N\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Cs",
"Ag",
"C",
"I",
"N"
],
"chemical_system": "Ag-C-Cs-I-N",
"density": 3.497512814554639,
"density_atomic": 0.03826755013548975,
"volume": 4076.5609360324293,
"volume_molar": 15.736938316349134,
"formula_full": "Cs30 Ag24 C48 I6 N48",
"formula_reduced": "Cs5Ag4C8IN8",
"formula_anonymous": "AB4C5D8E8",
"energy": -984.17142558,
"energy_per_atom": -6.308791189615385,
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"energy_uncorrected": -964.56942558,
"band_gap": 2.6729,
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"total_magnetization": 0.0336945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.435000Z",
"spacegroup": 220
},
{
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{
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{
"id": "mp-1076177",
"created_at": "2022-09-04T14:39:43.695137Z",
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}
]
}