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{
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{
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{
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{
"id": "mp-1232166",
"created_at": "2022-09-04T14:47:07.472162Z",
"structure_string": "Y4 Mg4 S12\n1.0\n6.637870 0.000000 -2.924699\n0.000000 12.000859 0.000000\n-1.547839 0.000000 7.101734\nY Mg S\n4 4 12\ndirect\n0.096199 0.000000 0.298370 Y\n0.903801 0.000000 0.701630 Y\n0.596199 0.500000 0.298370 Y\n0.403801 0.500000 0.701630 Y\n0.000000 0.337660 0.000000 Mg\n0.000000 0.662340 0.000000 Mg\n0.500000 0.837660 0.000000 Mg\n0.500000 0.162340 0.000000 Mg\n0.246865 0.165710 0.191781 S\n0.753135 0.834290 0.808219 S\n0.753135 0.165710 0.808219 S\n0.246865 0.834290 0.191781 S\n0.746865 0.665710 0.191781 S\n0.253135 0.334290 0.808219 S\n0.253135 0.665710 0.808219 S\n0.746865 0.334290 0.191781 S\n0.286596 0.000000 0.736010 S\n0.713404 0.000000 0.263990 S\n0.786596 0.500000 0.736010 S\n0.213404 0.500000 0.263990 S\n",
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"formula_full": "Y4 Mg4 S12",
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{
"id": "mp-1281672",
"created_at": "2022-09-04T14:47:07.481208Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n2.099674 4.765509 0.000016\n-0.000022 0.000046 11.711151\n5.201098 -0.196440 -0.000010\nLi Ti V O\n8 4 4 16\ndirect\n0.499999 0.124999 0.999999 Li\n0.999999 0.374854 0.500003 Li\n0.500001 0.626331 0.999999 Li\n0.999999 0.873356 0.500002 Li\n0.499997 0.002601 0.500001 Li\n0.000001 0.249818 0.999997 Li\n0.500002 0.498077 0.500001 Li\n0.999997 0.749850 0.000002 Li\n0.000003 0.127041 0.500005 Ti\n0.500005 0.372397 0.999998 Ti\n0.999983 0.620301 0.499988 Ti\n0.500019 0.878557 0.000004 Ti\n0.999988 0.502212 0.000002 V\n0.500014 0.750607 0.499991 V\n0.999995 0.996114 0.000003 V\n0.499996 0.251861 0.499998 V\n0.772160 0.123372 0.271241 O\n0.267833 0.377297 0.769924 O\n0.762986 0.629866 0.275392 O\n0.273868 0.870393 0.760816 O\n0.227842 0.123373 0.728754 O\n0.732169 0.377300 0.230067 O\n0.237024 0.629868 0.724619 O\n0.726124 0.870395 0.239184 O\n0.249897 0.999137 0.244878 O\n0.747756 0.249892 0.748205 O\n0.245038 0.501095 0.250506 O\n0.744537 0.749458 0.744972 O\n0.252243 0.249892 0.251794 O\n0.754963 0.501095 0.749497 O\n0.255465 0.749457 0.255032 O\n0.750098 0.999136 0.755126 O\n",
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{
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"structure_string": "Zr6 Fe1 Sn2\n1.0\n0.000000 0.000000 -3.480788\n-4.018304 -6.959906 0.000000\n-4.018304 6.959906 0.000000\nZr Fe Sn\n6 1 2\ndirect\n0.500000 0.759419 0.759419 Zr\n0.500000 0.000000 0.240581 Zr\n0.500000 0.240581 0.000000 Zr\n0.000000 0.391499 0.391499 Zr\n0.000000 0.000000 0.608501 Zr\n0.000000 0.608501 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.666667 0.333333 Sn\n0.500000 0.333333 0.666667 Sn\n",
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{
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{
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"structure_string": "Li2 Cr4 P4 O20\n1.0\n6.732289 -0.034567 0.047799\n-3.031326 6.280872 -0.021272\n-0.151635 -0.040001 8.037191\nLi Cr P O\n2 4 4 20\ndirect\n0.221655 0.280351 0.072366 Li\n0.689852 0.184329 0.568586 Li\n0.242507 0.002926 0.754759 Cr\n0.247487 0.502241 0.739653 Cr\n0.760199 0.502607 0.248913 Cr\n0.751931 0.000825 0.243317 Cr\n0.240165 0.756022 0.083921 P\n0.263231 0.242932 0.415350 P\n0.739754 0.754626 0.583134 P\n0.760263 0.247376 0.914057 P\n0.146032 0.881321 0.976791 O\n0.072377 0.633876 0.223036 O\n0.235058 0.741405 0.696497 O\n0.281039 0.585162 0.985762 O\n0.191820 0.389161 0.518222 O\n0.065542 0.090300 0.307670 O\n0.451692 0.917131 0.171774 O\n0.260260 0.258447 0.826627 O\n0.657087 0.890848 0.475681 O\n0.434673 0.371630 0.280660 O\n0.562647 0.623998 0.712374 O\n0.359211 0.127267 0.531626 O\n0.739454 0.752191 0.193809 O\n0.554485 0.085785 0.817980 O\n0.942740 0.912018 0.682740 O\n0.798376 0.597980 0.483337 O\n0.704939 0.402892 0.017734 O\n0.762959 0.248560 0.323738 O\n0.921984 0.358883 0.769997 O\n0.865397 0.135528 0.028824 O\n",
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{
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"structure_string": "Na24 Mn2 Cu4 H32 S16 O64\n1.0\n13.063483 0.000000 0.000000\n0.000000 9.792024 0.000000\n0.000000 9.559574 13.272744\nNa Mn Cu H S O\n24 2 4 32 16 64\ndirect\n0.043214 0.744566 0.422196 Na\n0.456786 0.744566 0.922196 Na\n0.956786 0.255434 0.577804 Na\n0.543214 0.255434 0.077804 Na\n0.274823 0.572248 0.445515 Na\n0.225177 0.572248 0.945515 Na\n0.725177 0.427752 0.554485 Na\n0.774823 0.427752 0.054485 Na\n0.150374 0.170610 0.264440 Na\n0.349626 0.170610 0.764440 Na\n0.849626 0.829390 0.735560 Na\n0.650374 0.829390 0.235560 Na\n0.906171 0.016438 0.201068 Na\n0.593829 0.016438 0.701068 Na\n0.093829 0.983562 0.798932 Na\n0.406171 0.983562 0.298932 Na\n0.381376 0.269270 0.382085 Na\n0.118624 0.269270 0.882085 Na\n0.618624 0.730730 0.617915 Na\n0.881376 0.730730 0.117915 Na\n0.055628 0.446167 0.331783 Na\n0.444372 0.446167 0.831783 Na\n0.944372 0.553833 0.668217 Na\n0.555628 0.553833 0.168217 Na\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.252328 0.907062 0.125343 Cu\n0.247672 0.907062 0.625343 Cu\n0.747672 0.092938 0.874657 Cu\n0.752328 0.092938 0.374657 Cu\n0.858441 0.454902 0.389624 H\n0.641559 0.454902 0.889624 H\n0.141559 0.545098 0.610376 H\n0.358441 0.545098 0.110376 H\n0.875603 0.607507 0.396796 H\n0.624397 0.607507 0.896796 H\n0.124397 0.392493 0.603204 H\n0.375603 0.392493 0.103204 H\n0.025974 0.378746 0.105102 H\n0.474026 0.378746 0.605102 H\n0.974026 0.621254 0.894898 H\n0.525974 0.621254 0.394898 H\n0.094452 0.306751 0.062326 H\n0.405548 0.306751 0.562326 H\n0.905548 0.693249 0.937674 H\n0.594452 0.693249 0.437674 H\n0.248955 0.506256 0.229731 H\n0.251045 0.506256 0.729731 H\n0.751045 0.493744 0.770269 H\n0.748955 0.493744 0.270269 H\n0.175298 0.529924 0.147694 H\n0.324702 0.529924 0.647694 H\n0.824702 0.470076 0.852306 H\n0.675298 0.470076 0.352306 H\n0.507929 0.947013 0.437892 H\n0.992071 0.947013 0.937892 H\n0.492071 0.052987 0.562108 H\n0.007929 0.052987 0.062108 H\n0.434147 0.789096 0.499958 H\n0.065853 0.789096 0.999958 H\n0.565853 0.210904 0.500042 H\n0.934147 0.210904 0.000042 H\n0.247436 0.902902 0.486615 S\n0.252564 0.902902 0.986615 S\n0.752564 0.097098 0.513385 S\n0.747436 0.097098 0.013385 S\n0.114401 0.836456 0.224596 S\n0.385599 0.836456 0.724596 S\n0.885599 0.163544 0.775404 S\n0.614401 0.163544 0.275404 S\n0.887317 0.267188 0.279557 S\n0.612683 0.267188 0.779557 S\n0.112683 0.732812 0.720443 S\n0.387317 0.732812 0.220443 S\n0.185748 0.168511 0.556771 S\n0.314252 0.168511 0.056771 S\n0.814252 0.831489 0.443229 S\n0.685748 0.831489 0.943229 S\n0.295655 0.746328 0.502763 O\n0.204345 0.746328 0.002763 O\n0.704345 0.253672 0.497237 O\n0.795655 0.253672 0.997237 O\n0.293536 0.052832 0.388959 O\n0.206464 0.052832 0.888959 O\n0.706464 0.947168 0.611041 O\n0.793536 0.947168 0.111041 O\n0.017315 0.819550 0.178968 O\n0.482685 0.819550 0.678968 O\n0.982685 0.180450 0.821032 O\n0.517315 0.180450 0.321032 O\n0.131371 0.668257 0.326630 O\n0.368629 0.668257 0.826630 O\n0.868629 0.331743 0.673370 O\n0.631371 0.331743 0.173370 O\n0.879089 0.443908 0.254881 O\n0.620911 0.443908 0.754881 O\n0.120911 0.556092 0.745119 O\n0.379089 0.556092 0.245119 O\n0.256339 0.306519 0.480425 O\n0.243661 0.306519 0.980425 O\n0.743661 0.693481 0.519575 O\n0.756339 0.693481 0.019575 O\n0.083949 0.194781 0.500020 O\n0.416051 0.194781 0.000020 O\n0.916051 0.805219 0.499980 O\n0.583949 0.805219 0.999980 O\n0.898741 0.490596 0.424312 O\n0.601259 0.490596 0.924312 O\n0.101259 0.509404 0.575688 O\n0.398741 0.509404 0.075688 O\n0.133463 0.902639 0.463024 O\n0.366537 0.902639 0.963024 O\n0.866537 0.097361 0.536976 O\n0.633463 0.097361 0.036976 O\n0.990557 0.197848 0.335201 O\n0.509443 0.197848 0.835201 O\n0.009443 0.802152 0.664799 O\n0.490557 0.802152 0.164799 O\n0.900032 0.286053 0.180899 O\n0.599968 0.286053 0.680899 O\n0.099968 0.713947 0.819101 O\n0.400032 0.713947 0.319101 O\n0.097238 0.380745 0.084399 O\n0.402762 0.380745 0.584399 O\n0.902762 0.619255 0.915601 O\n0.597238 0.619255 0.415601 O\n0.186788 0.457955 0.220771 O\n0.313212 0.457955 0.720771 O\n0.813212 0.542045 0.779229 O\n0.686788 0.542045 0.279229 O\n0.087361 0.961880 0.248134 O\n0.412639 0.961880 0.748134 O\n0.912639 0.038120 0.751866 O\n0.587361 0.038120 0.251866 O\n0.156712 0.199636 0.635706 O\n0.343288 0.199636 0.135706 O\n0.843288 0.800364 0.364294 O\n0.656712 0.800364 0.864294 O\n0.506677 0.822638 0.480990 O\n0.993323 0.822638 0.980990 O\n0.493323 0.177362 0.519010 O\n0.006677 0.177362 0.019010 O\n",
"nsites": 142,
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"elements": [
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"H",
"S",
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],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.4304998187993374,
"density_atomic": 0.08363656209950444,
"volume": 1697.822058145565,
"volume_molar": 7.2003686053419,
"formula_full": "Na24 Mn2 Cu4 H32 S16 O64",
"formula_reduced": "Na12MnCu2H16(SO4)8",
"formula_anonymous": "AB2C8D12E16F32",
"energy": -794.53822988,
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"energy_uncorrected": -747.23422988,
"band_gap": 3.5092,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.565000Z",
"spacegroup": 14
},
{
"id": "mp-1183047",
"created_at": "2022-09-04T14:47:07.465292Z",
"structure_string": "Zr1 U3\n1.0\n-2.107381 2.107381 4.869967\n2.107381 -2.107381 4.869967\n2.107381 2.107381 -4.869967\nZr U\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.750000 0.500000 U\n0.750000 0.250000 0.500000 U\n0.500000 0.500000 0.000000 U\n",
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],
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"density": 15.457542638935509,
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"volume": 86.51115893083863,
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"formula_full": "Zr1 U3",
"formula_reduced": "ZrU3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:55.612000Z",
"spacegroup": 139
},
{
"id": "mp-1173889",
"created_at": "2022-09-04T14:47:07.467173Z",
"structure_string": "Li4 Co2 O6\n1.0\n1.487383 6.136688 0.000000\n-1.487383 6.136688 0.000000\n0.000000 1.543381 5.803822\nLi Co O\n4 2 6\ndirect\n0.662854 0.662854 0.663382 Li\n0.000000 0.000000 0.000000 Li\n0.337146 0.337146 0.336618 Li\n0.000000 0.000000 0.500000 Li\n0.338462 0.338462 0.819351 Co\n0.661538 0.661538 0.180649 Co\n0.821343 0.821343 0.072473 O\n0.169196 0.169196 0.393470 O\n0.484985 0.484985 0.762005 O\n0.515015 0.515015 0.237995 O\n0.830804 0.830804 0.606530 O\n0.178657 0.178657 0.927527 O\n",
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"elements": [
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],
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"volume": 105.94999414278136,
"volume_molar": 5.31704815207504,
"formula_full": "Li4 Co2 O6",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy": -71.78205722,
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"updated_at": "2021-11-28T01:37:59.072000Z",
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}
]
}