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{
"id": "mp-1216255",
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"structure_string": "Y6 Al15 Ni15\n1.0\n4.060811 0.000000 0.000000\n0.000000 8.894558 0.000000\n0.000000 0.013299 15.470182\nY Al Ni\n6 15 15\ndirect\n0.000000 0.999316 0.336644 Y\n0.000000 0.503813 0.835701 Y\n0.000000 0.505913 0.168867 Y\n0.000000 0.002504 0.663926 Y\n0.500000 0.992692 0.000585 Y\n0.500000 0.496992 0.496487 Y\n0.500000 0.009046 0.501504 Al\n0.500000 0.508245 0.000435 Al\n0.500000 0.748187 0.255647 Al\n0.500000 0.252784 0.751336 Al\n0.500000 0.249625 0.248948 Al\n0.500000 0.752653 0.748341 Al\n0.000000 0.146528 0.852375 Al\n0.000000 0.146977 0.148177 Al\n0.000000 0.648138 0.647819 Al\n0.000000 0.296946 0.000928 Al\n0.000000 0.783458 0.494208 Al\n0.000000 0.848912 0.141368 Al\n0.000000 0.349796 0.639952 Al\n0.000000 0.360020 0.360216 Al\n0.000000 0.849611 0.859427 Al\n0.500000 0.995999 0.183375 Ni\n0.500000 0.499899 0.680924 Ni\n0.500000 0.226501 0.405673 Ni\n0.500000 0.728085 0.907022 Ni\n0.500000 0.778385 0.410893 Ni\n0.500000 0.274604 0.910485 Ni\n0.500000 0.496018 0.316615 Ni\n0.500000 0.999915 0.817645 Ni\n0.500000 0.726534 0.094791 Ni\n0.500000 0.229559 0.593039 Ni\n0.500000 0.274728 0.090433 Ni\n0.500000 0.774441 0.588925 Ni\n0.000000 0.696094 0.000237 Ni\n0.000000 0.196048 0.499252 Ni\n0.000000 0.651234 0.347800 Ni\n",
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"spacegroup": 6
},
{
"id": "mp-778382",
"created_at": "2022-09-04T14:41:09.977421Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.246085 0.000000 0.000000\n-2.608213 4.554706 0.000000\n-0.364176 -0.476253 20.965105\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.678811 0.651017 0.333285 Li\n0.652383 0.675855 0.084370 Li\n0.679039 0.651648 0.834317 Li\n0.650934 0.678564 0.584027 Li\n0.351992 0.341162 0.208479 Li\n0.337667 0.348360 0.458763 Li\n0.347900 0.337743 0.708896 Li\n0.336802 0.344763 0.959127 Li\n0.670193 0.003440 0.441578 Mn\n0.667318 0.003334 0.943225 Mn\n0.323116 0.003105 0.566730 Mn\n0.002636 0.325513 0.316236 Mn\n0.002962 0.322544 0.817200 Mn\n0.003445 0.670849 0.691907 Mn\n0.315570 0.997788 0.068207 Fe\n0.010929 0.670392 0.189789 Fe\n0.995114 0.334779 0.063854 B\n0.997430 0.342030 0.562784 B\n0.669395 0.009289 0.186928 B\n0.665894 0.004751 0.687850 B\n0.339472 0.996574 0.311562 B\n0.341875 0.997611 0.812941 B\n0.004672 0.665947 0.437673 B\n0.003141 0.665875 0.938791 B\n0.931435 0.260834 0.206197 O\n0.929410 0.247144 0.709070 O\n0.738456 0.069309 0.050127 O\n0.977616 0.582236 0.082086 O\n0.746253 0.071198 0.547852 O\n0.967586 0.579448 0.583511 O\n0.417841 0.032161 0.173226 O\n0.731397 0.642998 0.430208 O\n0.421694 0.036979 0.672760 O\n0.729913 0.643313 0.931219 O\n0.657462 0.741722 0.180202 O\n0.642625 0.731485 0.680272 O\n0.367218 0.272036 0.304496 O\n0.370325 0.272805 0.805511 O\n0.268053 0.353567 0.057502 O\n0.578780 0.968736 0.332506 O\n0.272333 0.370636 0.555283 O\n0.579523 0.967839 0.833833 O\n0.036580 0.422129 0.422357 O\n0.034818 0.421356 0.923709 O\n0.247511 0.929185 0.458902 O\n0.245632 0.928665 0.959925 O\n0.069147 0.746129 0.296498 O\n0.070904 0.746353 0.798028 O\n",
"nsites": 48,
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"B",
"O"
],
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"density": 3.2064649159143275,
"density_atomic": 0.09581831369502555,
"volume": 500.9480771366564,
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"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
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"updated_at": "2021-11-28T01:35:10.741000Z",
"spacegroup": 1
},
{
"id": "mp-7239",
"created_at": "2022-09-04T14:41:09.977815Z",
"structure_string": "Pr3 Mg3 Ga3\n1.0\n3.764197 -6.519781 0.000000\n3.764197 6.519781 0.000000\n0.000000 0.000000 4.565346\nPr Mg Ga\n3 3 3\ndirect\n0.000000 0.422431 0.000000 Pr\n0.577569 0.577569 0.000000 Pr\n0.422431 0.000000 0.000000 Pr\n0.000000 0.757562 0.500000 Mg\n0.242438 0.242438 0.500000 Mg\n0.757562 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ga-Mg-Pr",
"density": 5.222882191920985,
"density_atomic": 0.04016367683259008,
"volume": 224.08306982236036,
"volume_molar": 14.993997648924024,
"formula_full": "Pr3 Mg3 Ga3",
"formula_reduced": "PrMgGa",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:15.986000Z",
"spacegroup": 189
},
{
"id": "mp-1221746",
"created_at": "2022-09-04T14:41:09.982548Z",
"structure_string": "Mn4 Hg3 Au1\n1.0\n3.316724 0.000000 0.000000\n0.000000 3.316724 0.000000\n0.000000 0.000000 13.064855\nMn Hg Au\n4 3 1\ndirect\n0.500000 0.500000 0.116385 Mn\n0.500000 0.500000 0.374328 Mn\n0.500000 0.500000 0.625672 Mn\n0.500000 0.500000 0.883615 Mn\n0.000000 0.000000 0.248257 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.751743 Hg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 8,
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"elements": [
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"volume": 143.72200287885605,
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"formula_full": "Mn4 Hg3 Au1",
"formula_reduced": "Mn4Hg3Au",
"formula_anonymous": "AB3C4",
"energy": -38.8429499,
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"updated_at": "2021-11-28T01:35:12.171000Z",
"spacegroup": 123
},
{
"id": "mp-1189507",
"created_at": "2022-09-04T14:41:09.984296Z",
"structure_string": "Cs4 O12\n1.0\n0.000000 -6.489655 0.000000\n-5.895473 0.000000 3.587667\n-5.834741 0.000000 -5.679983\nCs O\n4 12\ndirect\n0.745932 0.352461 0.414928 Cs\n0.245932 0.147539 0.085072 Cs\n0.254068 0.647539 0.585072 Cs\n0.754068 0.852461 0.914928 Cs\n0.279469 0.612548 0.122206 O\n0.779469 0.887452 0.377794 O\n0.720531 0.387452 0.877794 O\n0.220531 0.112548 0.622206 O\n0.248655 0.218402 0.457278 O\n0.748655 0.281598 0.042722 O\n0.751345 0.781598 0.542722 O\n0.251345 0.718402 0.957278 O\n0.423421 0.693712 0.208305 O\n0.923421 0.806288 0.291695 O\n0.576579 0.306288 0.791695 O\n0.076579 0.193712 0.708305 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cs-O",
"density": 3.402372885556434,
"density_atomic": 0.045304930501315045,
"volume": 353.16244441729305,
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"formula_full": "Cs4 O12",
"formula_reduced": "CsO3",
"formula_anonymous": "AB3",
"energy": -73.39103944,
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"band_gap": 0.9415,
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"updated_at": "2021-11-28T01:35:11.953000Z",
"spacegroup": 14
},
{
"id": "mp-766388",
"created_at": "2022-09-04T14:41:09.992866Z",
"structure_string": "Li3 Mn6 P6 O24\n1.0\n8.581595 -0.050438 0.395989\n4.242854 7.335441 0.191335\n0.342141 -0.006751 7.318726\nLi Mn P O\n3 6 6 24\ndirect\n0.022408 0.665195 0.934920 Li\n0.663662 0.306099 0.912356 Li\n0.981743 0.347179 0.406801 Li\n0.026554 0.981113 0.256053 Mn\n0.009717 0.985727 0.720961 Mn\n0.349709 0.326236 0.204775 Mn\n0.328389 0.326797 0.780623 Mn\n0.645580 0.687227 0.287287 Mn\n0.670536 0.656404 0.696167 Mn\n0.319852 0.036017 0.498307 P\n0.039578 0.645166 0.501799 P\n0.356459 0.680183 0.001843 P\n0.652721 0.326172 0.490459 P\n0.951804 0.357372 0.010550 P\n0.676466 0.958774 0.981859 P\n0.030796 0.153971 0.046067 O\n0.099865 0.411247 0.978445 O\n0.259521 0.180129 0.337940 O\n0.288417 0.132843 0.678789 O\n0.143122 0.588780 0.674528 O\n0.157024 0.547740 0.324670 O\n0.481668 0.122699 0.012600 O\n0.149631 0.796278 0.994785 O\n0.405351 0.472244 0.008462 O\n0.196156 0.952982 0.498763 O\n0.573250 0.293988 0.328046 O\n0.573705 0.296791 0.676390 O\n0.418710 0.729679 0.166901 O\n0.444279 0.708595 0.817905 O\n0.806373 0.035491 0.939039 O\n0.611700 0.534006 0.493336 O\n0.860794 0.205237 0.480641 O\n0.520784 0.885140 0.466497 O\n0.825091 0.414190 0.852607 O\n0.836694 0.459198 0.190132 O\n0.736934 0.834651 0.153064 O\n0.705868 0.835376 0.817837 O\n0.886057 0.591075 0.521838 O\n0.955685 0.851227 0.477133 O\n",
"nsites": 39,
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"elements": [
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],
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"formula_full": "Li3 Mn6 P6 O24",
"formula_reduced": "LiMn2(PO4)2",
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"spacegroup": 1
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{
"id": "mp-1193597",
"created_at": "2022-09-04T14:41:09.997674Z",
"structure_string": "Co4 Mo8 S16\n1.0\n0.000000 -6.572646 0.000000\n-5.957598 -3.286323 0.000000\n-0.435050 -3.286323 -11.274699\nCo Mo S\n4 8 16\ndirect\n0.711673 0.294479 0.533624 Co\n0.460223 0.794479 0.033624 Co\n0.955605 0.813931 0.034555 Co\n0.195909 0.313931 0.534555 Co\n0.342530 0.258214 0.273733 Mo\n0.125523 0.758214 0.773733 Mo\n0.321092 0.856703 0.290003 Mo\n0.532202 0.356703 0.790003 Mo\n0.780021 0.869054 0.291730 Mo\n0.059195 0.369054 0.791730 Mo\n0.886708 0.247586 0.272942 Mo\n0.592764 0.747586 0.772942 Mo\n0.413466 0.985494 0.435462 S\n0.165579 0.485494 0.935462 S\n0.251699 0.128195 0.128194 S\n0.491912 0.628195 0.628194 S\n0.210946 0.654261 0.170627 S\n0.964166 0.154261 0.670627 S\n0.453667 0.459868 0.392385 S\n0.694079 0.959868 0.892385 S\n0.728533 0.646480 0.163326 S\n0.461661 0.146480 0.663326 S\n0.937313 0.468878 0.400492 S\n0.193317 0.968878 0.900492 S\n0.933053 0.966579 0.427316 S\n0.673052 0.466579 0.927316 S\n0.732234 0.150079 0.137211 S\n0.980475 0.650079 0.637211 S\n",
"nsites": 28,
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"elements": [
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"Mo",
"S"
],
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"density": 5.703162828353699,
"density_atomic": 0.06342224893794002,
"volume": 441.4854482280907,
"volume_molar": 9.495312545433054,
"formula_full": "Co4 Mo8 S16",
"formula_reduced": "Co(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -206.17215806,
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"updated_at": "2021-11-28T01:35:17.934000Z",
"spacegroup": 9
},
{
"id": "mp-759111",
"created_at": "2022-09-04T14:41:09.978429Z",
"structure_string": "Li4 Mn8 F28\n1.0\n5.034142 0.000000 0.000000\n0.000000 7.500262 0.000000\n0.000000 1.466220 13.066778\nLi Mn F\n4 8 28\ndirect\n0.240811 0.162730 0.079467 Li\n0.259189 0.662730 0.079467 Li\n0.740811 0.337270 0.920533 Li\n0.759189 0.837270 0.920533 Li\n0.751810 0.348556 0.178988 Mn\n0.748190 0.848556 0.178988 Mn\n0.246348 0.278002 0.391064 Mn\n0.253652 0.778002 0.391064 Mn\n0.746348 0.221998 0.608936 Mn\n0.753652 0.721998 0.608936 Mn\n0.251810 0.151444 0.821012 Mn\n0.248190 0.651444 0.821012 Mn\n0.051323 0.430955 0.107953 F\n0.564351 0.314403 0.053823 F\n0.912245 0.097277 0.173403 F\n0.448677 0.930955 0.107953 F\n0.935649 0.814403 0.053823 F\n0.587755 0.597277 0.173403 F\n0.945558 0.358500 0.311753 F\n0.457015 0.254761 0.253753 F\n0.554442 0.858500 0.311753 F\n0.042985 0.754761 0.253753 F\n0.361345 0.527623 0.389374 F\n0.138655 0.027623 0.389374 F\n0.536629 0.203277 0.473025 F\n0.036629 0.296723 0.526975 F\n0.963371 0.703277 0.473025 F\n0.463371 0.796723 0.526975 F\n0.861345 0.972377 0.610626 F\n0.638655 0.472377 0.610626 F\n0.957015 0.245239 0.746247 F\n0.445558 0.141500 0.688247 F\n0.542985 0.745239 0.746247 F\n0.054442 0.641500 0.688247 F\n0.412245 0.402723 0.826597 F\n0.064351 0.185597 0.946177 F\n0.551323 0.069045 0.892047 F\n0.087755 0.902723 0.826597 F\n0.435649 0.685597 0.946177 F\n0.948677 0.569045 0.892047 F\n",
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],
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"formula_full": "Li4 Mn8 F28",
"formula_reduced": "LiMn2F7",
"formula_anonymous": "AB2C7",
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},
{
"id": "mp-557564",
"created_at": "2022-09-04T14:41:09.998959Z",
"structure_string": "Ce2 Nb2 O8\n1.0\n-2.699275 2.699275 5.771628\n2.699275 -2.699275 5.771628\n2.699275 2.699275 -5.771628\nCe Nb O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.585848 0.670991 0.583207 O\n0.752640 0.835848 0.414857 O\n0.997360 0.414152 0.085143 O\n0.420991 0.337783 0.585143 O\n0.329009 0.912217 0.914857 O\n0.164152 0.579009 0.916793 O\n0.087783 0.002640 0.416793 O\n0.662217 0.247360 0.083207 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"volume": 168.21030092036787,
"volume_molar": 8.441550911870108,
"formula_full": "Ce2 Nb2 O8",
"formula_reduced": "CeNbO4",
"formula_anonymous": "ABC4",
"energy": -113.31778394999998,
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