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{
"id": "mp-1228657",
"created_at": "2022-09-04T14:43:52.623819Z",
"structure_string": "B4 Ru2 W2\n1.0\n2.994681 0.000000 0.000000\n0.000000 4.559373 0.000000\n0.000000 0.000000 6.025118\nB Ru W\n4 2 2\ndirect\n0.000000 0.665396 0.527192 B\n0.000000 0.334604 0.027192 B\n0.500000 0.867134 0.470506 B\n0.500000 0.132866 0.970506 B\n0.000000 0.127743 0.680630 Ru\n0.000000 0.872257 0.180630 Ru\n0.500000 0.378685 0.321671 W\n0.500000 0.621315 0.821671 W\n",
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{
"id": "mp-1205979",
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"structure_string": "Sm3 Mg3 Au3\n1.0\n3.894474 -6.745427 0.000000\n3.894474 6.745427 0.000000\n0.000000 0.000000 4.106158\nSm Mg Au\n3 3 3\ndirect\n0.589624 0.000000 0.000000 Sm\n0.000000 0.589624 0.000000 Sm\n0.410376 0.410376 0.000000 Sm\n0.245844 0.000000 0.500000 Mg\n0.000000 0.245844 0.500000 Mg\n0.754156 0.754156 0.500000 Mg\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-1227590",
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"structure_string": "Ca8 Al12 O24 F4\n1.0\n7.098469 0.000000 0.000000\n-2.313307 10.066134 0.000000\n-2.366726 -5.026181 8.750868\nCa Al O F\n8 12 24 4\ndirect\n0.718644 0.003378 0.998794 Ca\n0.281356 0.996622 0.001206 Ca\n0.739595 0.402167 0.030067 Ca\n0.334536 0.631211 0.595707 Ca\n0.692623 0.969755 0.351120 Ca\n0.260405 0.597833 0.969933 Ca\n0.665464 0.368789 0.404293 Ca\n0.307377 0.030245 0.648880 Ca\n0.837261 0.681035 0.727164 Al\n0.156367 0.047557 0.320722 Al\n0.108632 0.270619 0.953194 Al\n0.162739 0.318965 0.272836 Al\n0.843633 0.952443 0.679278 Al\n0.891368 0.729381 0.046806 Al\n0.492345 0.543430 0.238193 Al\n0.944955 0.691460 0.453380 Al\n0.255137 0.762847 0.306679 Al\n0.507655 0.456570 0.761807 Al\n0.055045 0.308540 0.546620 Al\n0.744863 0.237153 0.693321 Al\n0.907072 0.916680 0.171535 O\n0.992938 0.256440 0.086077 O\n0.739047 0.831031 0.746388 O\n0.092928 0.083320 0.828465 O\n0.007062 0.743560 0.913923 O\n0.260953 0.168969 0.253612 O\n0.465542 0.716129 0.260445 O\n0.746376 0.537572 0.281597 O\n0.202305 0.740425 0.455311 O\n0.534458 0.283871 0.739555 O\n0.253624 0.462428 0.718403 O\n0.797695 0.259575 0.544689 O\n0.610269 0.517239 0.648915 O\n0.095122 0.133952 0.484863 O\n0.960559 0.350009 0.867138 O\n0.389731 0.482761 0.351085 O\n0.904878 0.866048 0.515137 O\n0.039441 0.649991 0.132862 O\n0.362019 0.407318 0.042168 O\n0.949558 0.628487 0.587810 O\n0.326858 0.958806 0.363109 O\n0.637981 0.592682 0.957832 O\n0.050442 0.371513 0.412190 O\n0.673142 0.041194 0.636891 O\n0.364219 0.866811 0.791322 F\n0.453817 0.846731 0.048770 F\n0.635781 0.133189 0.208678 F\n0.546183 0.153269 0.951230 F\n",
"nsites": 48,
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"elements": [
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"O",
"F"
],
"chemical_system": "Al-Ca-F-O",
"density": 2.932849376218852,
"density_atomic": 0.07676490327094523,
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"formula_full": "Ca8 Al12 O24 F4",
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},
{
"id": "mp-1228466",
"created_at": "2022-09-04T14:43:52.720092Z",
"structure_string": "Ba12 Nd4 Al8 O30\n1.0\n10.139213 5.899562 0.000000\n-10.139213 5.899562 0.000000\n0.000000 0.101746 7.113681\nBa Nd Al O\n12 4 8 30\ndirect\n0.002537 0.000998 0.500857 Ba\n0.000998 0.002537 0.000857 Ba\n0.828889 0.656899 0.316790 Ba\n0.345565 0.170797 0.320754 Ba\n0.822338 0.171299 0.320688 Ba\n0.170797 0.345565 0.820754 Ba\n0.656899 0.828889 0.816790 Ba\n0.171299 0.822338 0.820688 Ba\n0.518907 0.040190 0.653052 Ba\n0.040190 0.518907 0.153052 Ba\n0.667567 0.333848 0.005993 Ba\n0.333848 0.667567 0.505993 Ba\n0.956478 0.477918 0.649964 Nd\n0.518986 0.480784 0.646786 Nd\n0.477918 0.956478 0.149964 Nd\n0.480784 0.518986 0.146786 Nd\n0.660235 0.334305 0.463320 Al\n0.334305 0.660235 0.963320 Al\n0.812852 0.637856 0.810020 Al\n0.365994 0.185982 0.826640 Al\n0.815610 0.178679 0.818600 Al\n0.185982 0.365994 0.326640 Al\n0.637856 0.812852 0.310020 Al\n0.178679 0.815610 0.318600 Al\n0.104604 0.207482 0.228791 O\n0.800782 0.888945 0.224947 O\n0.090432 0.886885 0.219354 O\n0.888945 0.800782 0.724947 O\n0.207482 0.104604 0.728791 O\n0.886885 0.090432 0.719354 O\n0.743431 0.505216 0.640682 O\n0.499965 0.261096 0.649205 O\n0.755108 0.254949 0.650396 O\n0.261096 0.499965 0.149205 O\n0.505216 0.743431 0.140682 O\n0.254949 0.755108 0.150396 O\n0.586430 0.179259 0.320014 O\n0.821573 0.414949 0.344111 O\n0.582694 0.417032 0.325470 O\n0.414948 0.821573 0.844111 O\n0.179259 0.586430 0.820014 O\n0.417032 0.582694 0.825470 O\n0.330677 0.399675 0.450884 O\n0.601237 0.924503 0.421573 O\n0.074625 0.681754 0.472488 O\n0.600928 0.669264 0.444736 O\n0.080204 0.396724 0.473409 O\n0.323100 0.930928 0.429548 O\n0.669264 0.600928 0.944736 O\n0.396724 0.080204 0.973409 O\n0.930928 0.323100 0.929548 O\n0.399675 0.330677 0.950884 O\n0.924503 0.601237 0.921573 O\n0.681754 0.074625 0.972488 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Al",
"O"
],
"chemical_system": "Al-Ba-Nd-O",
"density": 5.698906898528361,
"density_atomic": 0.063452006755806,
"volume": 851.0369137388846,
"volume_molar": 9.490859419428778,
"formula_full": "Ba12 Nd4 Al8 O30",
"formula_reduced": "Ba6Nd2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -400.43749948,
"energy_per_atom": -7.415509249629629,
"energy_above_hull": null,
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"energy_uncorrected": -379.82749948,
"band_gap": 3.8495,
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"updated_at": "2021-11-28T01:36:20.435000Z",
"spacegroup": 9
},
{
"id": "mp-756926",
"created_at": "2022-09-04T14:43:51.997900Z",
"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n5.232222 -3.033127 0.000000\n5.232222 3.033127 0.000000\n3.473914 0.000000 4.950549\nLi Ni Bi O\n4 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.248465 0.744988 0.248465 O\n0.248465 0.248465 0.744988 O\n0.744988 0.248465 0.248465 O\n0.738070 0.738070 0.738070 O\n0.261930 0.261930 0.261930 O\n0.255012 0.751535 0.751535 O\n0.751535 0.751535 0.255012 O\n0.751535 0.255012 0.751535 O\n",
"nsites": 16,
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"elements": [
"Li",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.7153333240288475,
"density_atomic": 0.10182627715779556,
"volume": 157.13036405333298,
"volume_molar": 5.914132312495096,
"formula_full": "Li4 Ni3 Bi1 O8",
"formula_reduced": "Li4Ni3BiO8",
"formula_anonymous": "AB3C4D8",
"energy": -94.2519814,
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"spacegroup": 166
},
{
"id": "mp-555476",
"created_at": "2022-09-04T14:43:52.021392Z",
"structure_string": "Na9 Os3 O15\n1.0\n2.812150 -4.870786 0.000000\n2.812150 4.870786 0.000000\n0.000000 0.000000 13.626154\nNa Os O\n9 3 15\ndirect\n0.914165 0.295234 0.915023 Na\n0.704766 0.618931 0.248356 Na\n0.085835 0.381069 0.418311 Na\n0.381069 0.085835 0.581689 Na\n0.723417 0.723417 0.500000 Na\n0.618931 0.704766 0.751644 Na\n0.276583 0.000000 0.833333 Na\n0.000000 0.276583 0.166667 Na\n0.295234 0.914165 0.084977 Na\n0.384331 0.000000 0.333333 Os\n0.000000 0.384331 0.666667 Os\n0.615669 0.615669 0.000000 Os\n0.484110 0.823473 0.935091 O\n0.000000 0.701994 0.666667 O\n0.515890 0.339363 0.398242 O\n0.660637 0.176527 0.731575 O\n0.840378 0.156315 0.561202 O\n0.159622 0.315937 0.772132 O\n0.823473 0.484110 0.064909 O\n0.843685 0.684063 0.894535 O\n0.315937 0.159622 0.227868 O\n0.156315 0.840378 0.438798 O\n0.701994 0.000000 0.333333 O\n0.176527 0.660637 0.268425 O\n0.339363 0.515890 0.601758 O\n0.298006 0.298006 0.000000 O\n0.684063 0.843685 0.105465 O\n",
"nsites": 27,
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],
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"volume": 373.2852417147766,
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"formula_full": "Na9 Os3 O15",
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"spacegroup": 152
},
{
"id": "mp-1211042",
"created_at": "2022-09-04T14:43:52.038618Z",
"structure_string": "Li1 Si1 Ag2\n1.0\n0.000000 3.189956 3.189956\n3.189956 0.000000 3.189956\n3.189956 3.189956 0.000000\nLi Si Ag\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.413990424701588,
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"volume": 64.92083154665487,
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"formula_full": "Li1 Si1 Ag2",
"formula_reduced": "LiSiAg2",
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"updated_at": "2021-11-28T01:36:26.243000Z",
"spacegroup": 216
},
{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 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O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
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},
{
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"structure_string": "Ba3 Bi1 Sb1\n1.0\n6.537631 0.000000 0.000000\n0.000000 6.537631 0.000000\n0.000000 0.000000 6.537631\nBa Bi Sb\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "V4 Zn1 O8\n1.0\n5.326870 -2.969229 0.000000\n5.326870 2.969229 0.000000\n3.671805 0.000000 4.869262\nV Zn O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Zn\n0.273412 0.756743 0.756743 O\n0.243257 0.243257 0.726588 O\n0.726588 0.243257 0.243257 O\n0.243257 0.726588 0.243257 O\n0.268640 0.268640 0.268640 O\n0.731360 0.731360 0.731360 O\n0.756743 0.273412 0.756743 O\n0.756743 0.756743 0.273412 O\n",
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{
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{
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"structure_string": "Co4\n1.0\n-1.243085 2.154006 0.000089\n-0.000286 0.000165 8.126579\n2.486967 0.000460 -0.000089\nCo\n4\ndirect\n0.666705 0.630029 0.333295 Co\n0.333296 0.870179 0.666704 Co\n0.666705 0.129832 0.333295 Co\n0.333294 0.369960 0.666706 Co\n",
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}