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{
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"results": [
{
"id": "mp-18964",
"created_at": "2022-09-04T14:39:12.752316Z",
"structure_string": "K6 Na2 Cr4 O16\n1.0\n5.956510 0.008465 0.006023\n2.984097 5.155119 0.006023\n0.007865 0.004542 15.299907\nK Na Cr O\n6 2 4 16\ndirect\n0.054456 0.945544 0.750000 K\n0.945544 0.054456 0.250000 K\n0.310194 0.349020 0.089164 K\n0.650980 0.689806 0.410836 K\n0.349019 0.310196 0.589164 K\n0.689806 0.650980 0.910836 K\n0.000001 0.999999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.320328 0.353702 0.365898 Cr\n0.646298 0.679671 0.134102 Cr\n0.679672 0.646298 0.634102 Cr\n0.353702 0.320329 0.865899 Cr\n0.153054 0.220258 0.406560 O\n0.779741 0.846945 0.093440 O\n0.846945 0.779742 0.593440 O\n0.220259 0.153055 0.906560 O\n0.153815 0.674033 0.383323 O\n0.325967 0.846185 0.116677 O\n0.846185 0.325967 0.616677 O\n0.674033 0.153815 0.883323 O\n0.604351 0.226285 0.418914 O\n0.773716 0.395649 0.081086 O\n0.395649 0.773715 0.581086 O\n0.226286 0.604351 0.918915 O\n0.286970 0.377763 0.760904 O\n0.622238 0.713029 0.739096 O\n0.377762 0.286971 0.260905 O\n0.713030 0.622237 0.239095 O\n",
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],
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"volume": 469.4200611785822,
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"formula_full": "K6 Na2 Cr4 O16",
"formula_reduced": "K3NaCr2O8",
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},
{
"id": "mp-1191992",
"created_at": "2022-09-04T14:39:12.560900Z",
"structure_string": "Bi2 C8 S4 Cl6 O4\n1.0\n5.129302 8.061238 0.000000\n-5.129302 8.061238 0.000000\n0.000000 2.691977 8.044442\nBi C S Cl O\n2 8 4 6 4\ndirect\n0.056660 0.539998 0.431084 Bi\n0.460002 0.943340 0.568916 Bi\n0.263638 0.927220 0.268270 C\n0.072780 0.736362 0.731730 C\n0.334251 0.976221 0.330811 C\n0.023778 0.665749 0.669189 C\n0.710768 0.326736 0.057234 C\n0.673264 0.289232 0.942766 C\n0.759101 0.349146 0.170887 C\n0.650854 0.240899 0.829113 C\n0.229631 0.795426 0.205548 S\n0.204574 0.770369 0.794452 S\n0.877455 0.403937 0.220629 S\n0.596063 0.122545 0.779371 S\n0.974827 0.899364 0.215791 Cl\n0.100636 0.025173 0.784209 Cl\n0.690056 0.739587 0.420998 Cl\n0.260413 0.309944 0.579002 Cl\n0.198178 0.462050 0.137255 Cl\n0.537950 0.801822 0.862745 Cl\n0.243116 0.662139 0.353496 O\n0.337861 0.756884 0.646504 O\n0.889632 0.365029 0.402307 O\n0.634971 0.110368 0.597693 O\n",
"nsites": 24,
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"elements": [
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"C",
"S",
"Cl",
"O"
],
"chemical_system": "Bi-C-Cl-O-S",
"density": 2.293977064611877,
"density_atomic": 0.03607657563299695,
"volume": 665.2516093586422,
"volume_molar": 16.692661801559485,
"formula_full": "Bi2 C8 S4 Cl6 O4",
"formula_reduced": "BiC4S2Cl3O2",
"formula_anonymous": "AB2C2D3E4",
"energy": -132.05100684,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:34:35.630000Z",
"spacegroup": 5
},
{
"id": "mp-1224989",
"created_at": "2022-09-04T14:39:12.578964Z",
"structure_string": "Fe2 Cu2 Se2 S2\n1.0\n5.348205 0.000000 0.000000\n0.000000 5.374078 0.000000\n2.674102 2.687039 5.305033\nFe Cu Se S\n2 2 2 2\ndirect\n0.237795 0.737795 0.524410 Fe\n0.512205 0.512205 0.975590 Fe\n0.738187 0.238187 0.523625 Cu\n0.011813 0.011813 0.976375 Cu\n0.135235 0.125000 0.250000 Se\n0.614765 0.625000 0.250000 Se\n0.375000 0.869663 0.750000 S\n0.875000 0.380337 0.750000 S\n",
"nsites": 8,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Cu-Fe-S-Se",
"density": 5.018704498555613,
"density_atomic": 0.05246744138183402,
"volume": 152.47551222823432,
"volume_molar": 11.477862463644104,
"formula_full": "Fe2 Cu2 Se2 S2",
"formula_reduced": "FeCuSeS",
"formula_anonymous": "ABCD",
"energy": -43.895469510000005,
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"updated_at": "2021-11-28T01:34:39.241000Z",
"spacegroup": 24
},
{
"id": "mp-570021",
"created_at": "2022-09-04T14:39:12.579822Z",
"structure_string": "Ti12 Tl10 Ag2 Se54\n1.0\n6.703404 -11.610636 0.000000\n6.703404 11.610636 0.000000\n0.000000 0.000000 13.995323\nTi Tl Ag Se\n12 10 2 54\ndirect\n0.984504 0.334462 0.896092 Ti\n0.673186 0.660855 0.636256 Ti\n0.349959 0.015496 0.896092 Ti\n0.339145 0.012331 0.636256 Ti\n0.326814 0.987669 0.136256 Ti\n0.665538 0.650041 0.896092 Ti\n0.015496 0.349959 0.396092 Ti\n0.012331 0.339145 0.136256 Ti\n0.987669 0.326814 0.636256 Ti\n0.660855 0.673186 0.136256 Ti\n0.650041 0.665538 0.396092 Ti\n0.334462 0.984504 0.396092 Ti\n0.666667 0.333333 0.566800 Tl\n0.937792 0.630139 0.766567 Tl\n0.333333 0.666667 0.433420 Tl\n0.307653 0.369861 0.266567 Tl\n0.666667 0.333333 0.933420 Tl\n0.692347 0.062208 0.766567 Tl\n0.630139 0.937792 0.266567 Tl\n0.333333 0.666667 0.066800 Tl\n0.062208 0.692347 0.266567 Tl\n0.369861 0.307653 0.766567 Tl\n0.000000 0.000000 0.011857 Ag\n0.000000 0.000000 0.511857 Ag\n0.550442 0.128742 0.400564 Se\n0.879521 0.204259 0.265921 Se\n0.109025 0.897986 0.121983 Se\n0.840555 0.188636 0.012481 Se\n0.324738 0.120479 0.265921 Se\n0.102014 0.211039 0.121983 Se\n0.788961 0.890975 0.121983 Se\n0.120479 0.324738 0.765921 Se\n0.795506 0.633088 0.511637 Se\n0.341285 0.859130 0.262677 Se\n0.501683 0.188739 0.178614 Se\n0.159445 0.348080 0.512481 Se\n0.651920 0.811364 0.512481 Se\n0.517845 0.658715 0.262677 Se\n0.081680 0.198588 0.391418 Se\n0.188636 0.840555 0.512481 Se\n0.116908 0.918320 0.391418 Se\n0.633088 0.795506 0.011637 Se\n0.188739 0.501683 0.678614 Se\n0.449558 0.578300 0.900564 Se\n0.017977 0.497757 0.521103 Se\n0.897986 0.109025 0.621983 Se\n0.795741 0.675262 0.265921 Se\n0.128742 0.550442 0.900564 Se\n0.890975 0.788961 0.621983 Se\n0.312944 0.811261 0.678614 Se\n0.675262 0.795741 0.765921 Se\n0.348080 0.159445 0.012481 Se\n0.198588 0.081680 0.891418 Se\n0.658715 0.517845 0.762677 Se\n0.498317 0.687056 0.678614 Se\n0.883092 0.801412 0.891418 Se\n0.211039 0.102014 0.621983 Se\n0.162418 0.366912 0.011637 Se\n0.811261 0.312944 0.178614 Se\n0.871258 0.421700 0.400564 Se\n0.482155 0.140870 0.762677 Se\n0.502243 0.520220 0.521103 Se\n0.982023 0.479780 0.021103 Se\n0.204259 0.879521 0.765921 Se\n0.421700 0.871258 0.900564 Se\n0.204494 0.837582 0.011637 Se\n0.497757 0.017977 0.021103 Se\n0.578300 0.449558 0.400564 Se\n0.520220 0.502243 0.021103 Se\n0.837582 0.204494 0.511637 Se\n0.687056 0.498317 0.178614 Se\n0.366912 0.162418 0.511637 Se\n0.918320 0.116908 0.891418 Se\n0.859130 0.341285 0.762677 Se\n0.140870 0.482155 0.262677 Se\n0.479780 0.982023 0.521103 Se\n0.811364 0.651920 0.012481 Se\n0.801412 0.883092 0.391418 Se\n",
"nsites": 78,
"nelements": 4,
"elements": [
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"Tl",
"Ag",
"Se"
],
"chemical_system": "Ag-Se-Ti-Tl",
"density": 5.410150534757432,
"density_atomic": 0.0358038951688967,
"volume": 2178.5339173867205,
"volume_molar": 16.819792180688516,
"formula_full": "Ti12 Tl10 Ag2 Se54",
"formula_reduced": "Ti6Tl5AgSe27",
"formula_anonymous": "AB5C6D27",
"energy": -387.4410028,
"energy_per_atom": -4.967192343589743,
"energy_above_hull": null,
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"energy_uncorrected": -361.9530028,
"band_gap": 0.6648000000000001,
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"updated_at": "2021-11-28T01:34:27.673000Z",
"spacegroup": 159
},
{
"id": "mp-865234",
"created_at": "2022-09-04T14:39:12.580960Z",
"structure_string": "Ta1 Zn1 Ru2\n1.0\n0.000000 3.100300 3.100300\n3.100300 0.000000 3.100300\n3.100300 3.100300 0.000000\nTa Zn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ru"
],
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"density": 12.495894994759993,
"density_atomic": 0.06711488258881947,
"volume": 59.59929967405399,
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"formula_full": "Ta1 Zn1 Ru2",
"formula_reduced": "TaZnRu2",
"formula_anonymous": "ABC2",
"energy": -33.05238189,
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"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 225
},
{
"id": "mp-769550",
"created_at": "2022-09-04T14:39:12.582607Z",
"structure_string": "Li4 Mn10 Fe4 O24\n1.0\n4.226096 4.229947 0.000000\n-4.226096 4.229947 0.000000\n0.000000 4.174491 13.043167\nLi Mn Fe O\n4 10 4 24\ndirect\n0.036832 0.293364 0.914769 Li\n0.628613 0.362361 0.754078 Li\n0.293364 0.036832 0.414769 Li\n0.362361 0.628613 0.254078 Li\n0.492822 0.499652 0.003670 Mn\n0.334867 0.834378 0.832358 Mn\n0.833267 0.834442 0.833653 Mn\n0.167406 0.168931 0.661556 Mn\n0.170696 0.661994 0.663989 Mn\n0.499652 0.492822 0.503670 Mn\n0.834442 0.833267 0.333653 Mn\n0.834378 0.334867 0.332358 Mn\n0.661994 0.170696 0.163989 Mn\n0.168931 0.167406 0.161556 Mn\n0.499020 0.007338 0.001287 Fe\n0.706477 0.966473 0.583574 Fe\n0.007338 0.499020 0.501287 Fe\n0.966473 0.706477 0.083574 Fe\n0.747293 0.770190 0.003602 O\n0.271473 0.743398 0.001266 O\n0.575503 0.047018 0.846486 O\n0.578120 0.607760 0.847694 O\n0.095206 0.063860 0.814186 O\n0.091962 0.622889 0.816653 O\n0.390085 0.917224 0.661305 O\n0.924317 0.940868 0.666208 O\n0.406647 0.386378 0.655293 O\n0.956856 0.413798 0.661754 O\n0.224679 0.246405 0.513823 O\n0.257805 0.710251 0.512212 O\n0.770190 0.747293 0.503602 O\n0.743398 0.271473 0.501266 O\n0.047018 0.575503 0.346486 O\n0.607760 0.578120 0.347694 O\n0.622889 0.091962 0.316653 O\n0.063860 0.095206 0.314186 O\n0.917224 0.390085 0.161305 O\n0.940868 0.924317 0.166208 O\n0.386378 0.406647 0.155293 O\n0.413798 0.956856 0.161754 O\n0.710251 0.257805 0.012212 O\n0.246405 0.224679 0.013823 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Mn-O",
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"density_atomic": 0.09006622406728128,
"volume": 466.3235350981868,
"volume_molar": 6.686347543004956,
"formula_full": "Li4 Mn10 Fe4 O24",
"formula_reduced": "Li2Mn5(FeO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -334.02240221,
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"updated_at": "2021-11-28T01:34:39.522000Z",
"spacegroup": 9
},
{
"id": "mp-558356",
"created_at": "2022-09-04T14:39:12.585802Z",
"structure_string": "Na4 Cr2 Ni2 F14\n1.0\n-3.640968 3.765241 5.202804\n3.640968 -3.765241 5.202804\n3.640968 3.765241 -5.202804\nNa Cr Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.361436 0.090642 0.270794 F\n0.894161 0.750000 0.144161 F\n0.320922 0.082995 0.635744 F\n0.679078 0.917005 0.364256 F\n0.052749 0.417005 0.237927 F\n0.947251 0.582995 0.762073 F\n0.680152 0.409358 0.270794 F\n0.638564 0.909358 0.729206 F\n0.105839 0.250000 0.855839 F\n0.052749 0.814822 0.635744 F\n0.947251 0.185178 0.364256 F\n0.320922 0.685178 0.237927 F\n0.319848 0.590642 0.729206 F\n0.679078 0.314822 0.762073 F\n",
"nsites": 22,
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"elements": [
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"volume": 285.30349897266717,
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"formula_full": "Na4 Cr2 Ni2 F14",
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"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:34:38.394000Z",
"spacegroup": 74
},
{
"id": "mp-1180510",
"created_at": "2022-09-04T14:39:12.587111Z",
"structure_string": "Mn2 C8 Br6 N2\n1.0\n10.618893 -0.606306 0.000000\n-5.805537 9.505347 0.000000\n0.000000 0.000000 6.307410\nMn C Br N\n2 8 6 2\ndirect\n0.999989 0.999936 0.001760 Mn\n0.000011 0.000064 0.501760 Mn\n0.629101 0.177897 0.869705 C\n0.638987 0.402465 0.694434 C\n0.778148 0.294870 0.897206 C\n0.370899 0.822103 0.369705 C\n0.361013 0.597535 0.194434 C\n0.221852 0.705130 0.397206 C\n0.674715 0.315416 0.797830 C\n0.325285 0.684584 0.297830 C\n0.922584 0.127912 0.251801 Br\n0.225740 0.092623 0.251597 Br\n0.852774 0.783203 0.251254 Br\n0.077416 0.872088 0.751801 Br\n0.774260 0.907377 0.751597 Br\n0.147226 0.216797 0.751254 Br\n0.605903 0.471621 0.600215 N\n0.394097 0.528379 0.100215 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 1.9279635476996178,
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"volume": 614.4447390799204,
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"formula_full": "Mn2 C8 Br6 N2",
"formula_reduced": "MnC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -110.40419021,
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"spacegroup": 4
},
{
"id": "mp-1103053",
"created_at": "2022-09-04T14:39:12.587960Z",
"structure_string": "Er3 Cu4 Sn4\n1.0\n2.226675 8.081952 0.000000\n-2.226675 8.081952 0.000000\n0.000000 2.932425 6.285336\nEr Cu Sn\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.130223 0.130223 0.360042 Er\n0.869777 0.869777 0.639958 Er\n0.337115 0.337115 0.979757 Cu\n0.662885 0.662885 0.020243 Cu\n0.321125 0.321125 0.369023 Cu\n0.678875 0.678875 0.630977 Cu\n0.217437 0.217437 0.793716 Sn\n0.782563 0.782563 0.206284 Sn\n0.506618 0.506618 0.696522 Sn\n0.493382 0.493382 0.303478 Sn\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Cu-Er-Sn",
"density": 9.034525401693852,
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