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{
"id": "mp-582708",
"created_at": "2022-09-04T14:47:36.472568Z",
"structure_string": "Cs12 Ge4 As4 Se20\n1.0\n9.846013 0.000000 0.000000\n0.000000 7.935506 0.000000\n0.000000 4.526965 19.744309\nCs Ge As Se\n12 4 4 20\ndirect\n0.439606 0.157866 0.761482 Cs\n0.699201 0.914234 0.458103 Cs\n0.939606 0.842134 0.738518 Cs\n0.789415 0.383347 0.585657 Cs\n0.060394 0.157866 0.261482 Cs\n0.210585 0.616653 0.414343 Cs\n0.800799 0.914234 0.958103 Cs\n0.289415 0.616653 0.914343 Cs\n0.710585 0.383347 0.085657 Cs\n0.560394 0.842134 0.238518 Cs\n0.300799 0.085766 0.541897 Cs\n0.199201 0.085766 0.041897 Cs\n0.790838 0.425170 0.370612 Ge\n0.209162 0.574830 0.629388 Ge\n0.290838 0.574830 0.129388 Ge\n0.709162 0.425170 0.870612 Ge\n0.041642 0.328970 0.799588 As\n0.958358 0.671030 0.200412 As\n0.541642 0.671030 0.700412 As\n0.458358 0.328970 0.299588 As\n0.095978 0.518362 0.072330 Se\n0.705978 0.296883 0.277556 Se\n0.404022 0.518362 0.572330 Se\n0.459847 0.750268 0.069416 Se\n0.886068 0.710758 0.315533 Se\n0.040153 0.750268 0.569416 Se\n0.205978 0.703117 0.222444 Se\n0.883898 0.939296 0.136593 Se\n0.613932 0.710758 0.815533 Se\n0.116102 0.060704 0.863407 Se\n0.959847 0.249732 0.430584 Se\n0.540153 0.249732 0.930584 Se\n0.794022 0.296883 0.777556 Se\n0.383898 0.060704 0.363407 Se\n0.595978 0.481638 0.427670 Se\n0.904022 0.481638 0.927670 Se\n0.616102 0.939296 0.636593 Se\n0.386068 0.289242 0.184467 Se\n0.113932 0.289242 0.684467 Se\n0.294022 0.703117 0.722444 Se\n",
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"spacegroup": 14
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{
"id": "mp-764733",
"created_at": "2022-09-04T14:47:36.513590Z",
"structure_string": "Li5 Ni5 O9 F1\n1.0\n4.983312 0.000000 0.000000\n-1.642827 5.550709 0.000000\n-0.946716 -1.818167 6.236410\nLi Ni O F\n5 5 9 1\ndirect\n0.794546 0.101305 0.598277 Li\n0.616788 0.702401 0.204890 Li\n0.398187 0.302220 0.800818 Li\n0.195326 0.902389 0.403006 Li\n0.993696 0.490470 0.998632 Li\n0.802241 0.602283 0.599375 Ni\n0.606071 0.208606 0.199516 Ni\n0.401977 0.802728 0.792157 Ni\n0.203614 0.401368 0.396350 Ni\n0.990459 0.002498 0.000533 Ni\n0.911357 0.057097 0.282727 O\n0.924377 0.543058 0.312223 O\n0.672410 0.128508 0.896262 O\n0.700995 0.677623 0.897847 O\n0.492766 0.272118 0.491728 O\n0.517984 0.734394 0.502928 O\n0.276022 0.321099 0.098481 O\n0.101823 0.477674 0.691770 O\n0.099472 0.936887 0.724409 O\n0.299889 0.835277 0.108073 F\n",
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{
"id": "mp-1200529",
"created_at": "2022-09-04T14:47:36.308399Z",
"structure_string": "Cu4 As4 Pb4 O20\n1.0\n6.049413 0.000000 0.000000\n0.000000 8.473073 0.000000\n0.000000 0.000000 8.958571\nCu As Pb O\n4 4 4 20\ndirect\n0.747159 0.742267 0.995048 Cu\n0.247159 0.757733 0.004952 Cu\n0.252841 0.242267 0.504952 Cu\n0.752841 0.257733 0.495048 Cu\n0.988333 0.631790 0.294363 As\n0.488333 0.868210 0.705637 As\n0.011667 0.131790 0.205637 As\n0.511667 0.368210 0.794363 As\n0.039007 0.624659 0.663137 Pb\n0.539007 0.875341 0.336863 Pb\n0.960993 0.124659 0.836863 Pb\n0.460993 0.375341 0.163137 Pb\n0.005247 0.647402 0.937373 O\n0.505247 0.852598 0.062627 O\n0.994753 0.147402 0.562627 O\n0.494753 0.352598 0.437373 O\n0.738797 0.849053 0.805722 O\n0.238797 0.650947 0.194278 O\n0.261203 0.349053 0.694278 O\n0.761203 0.150947 0.305722 O\n0.251890 0.871708 0.820529 O\n0.751890 0.628292 0.179471 O\n0.748110 0.371708 0.679471 O\n0.248110 0.128292 0.320529 O\n0.010286 0.463396 0.397006 O\n0.510286 0.036604 0.602994 O\n0.989714 0.963396 0.102994 O\n0.489714 0.536604 0.897006 O\n0.945531 0.788259 0.413200 O\n0.445531 0.711741 0.586800 O\n0.054469 0.288259 0.086800 O\n0.554469 0.211741 0.913200 O\n",
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"formula_full": "Cu4 As4 Pb4 O20",
"formula_reduced": "CuAsPbO5",
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"energy": -194.29134747,
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},
{
"id": "mp-684770",
"created_at": "2022-09-04T14:47:36.309911Z",
"structure_string": "Li4 Fe2 P4 H2 O16\n1.0\n7.557303 0.000000 0.000000\n0.000000 6.272382 0.000000\n0.000000 4.460382 6.495144\nLi Fe P H O\n4 2 4 2 16\ndirect\n0.046271 0.974807 0.658865 Li\n0.376501 0.011401 0.811532 Li\n0.953729 0.974807 0.158865 Li\n0.623499 0.011401 0.311532 Li\n0.248852 0.598619 0.431924 Fe\n0.751148 0.598619 0.931924 Fe\n0.673055 0.523165 0.378223 P\n0.194685 0.182787 0.302289 P\n0.326945 0.523165 0.878223 P\n0.805315 0.182787 0.802289 P\n0.737692 0.980239 0.595525 H\n0.262308 0.980239 0.095525 H\n0.770590 0.890255 0.954746 O\n0.328648 0.392167 0.761024 O\n0.653750 0.274714 0.625212 O\n0.495676 0.685298 0.844897 O\n0.241613 0.283504 0.437627 O\n0.986644 0.244818 0.710327 O\n0.167565 0.676702 0.860862 O\n0.671352 0.392167 0.261024 O\n0.818628 0.834523 0.644948 O\n0.346250 0.274714 0.125212 O\n0.504324 0.685298 0.344897 O\n0.229410 0.890255 0.454746 O\n0.013356 0.244818 0.210327 O\n0.832435 0.676702 0.360862 O\n0.181372 0.834523 0.144948 O\n0.758387 0.283504 0.937627 O\n",
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"elements": [
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],
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"density_atomic": 0.09094313317947526,
"volume": 307.8847079607683,
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"formula_full": "Li4 Fe2 P4 H2 O16",
"formula_reduced": "Li2FeP2HO8",
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{
"id": "mp-1245879",
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"structure_string": "Mn2 Fe1 N2\n1.0\n3.022307 -0.004553 -0.003237\n-1.515096 2.624224 0.000000\n-0.006410 -0.003701 5.927322\nMn Fe N\n2 1 2\ndirect\n0.666751 0.333375 0.166929 Mn\n0.333249 0.666625 0.833071 Mn\n0.000000 0.000000 0.500000 Fe\n0.664952 0.332475 0.737555 N\n0.335048 0.667525 0.262445 N\n",
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"formula_full": "Mn2 Fe1 N2",
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"spacegroup": 164
},
{
"id": "mp-1028363",
"created_at": "2022-09-04T14:47:36.360323Z",
"structure_string": "Ce1 Mg14 Sn1\n1.0\n6.399025 0.000000 -0.000000\n-3.199512 5.541717 0.000000\n0.000000 0.000000 10.511815\nCe Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.161636 0.830818 0.125000 Mg\n0.177912 0.838955 0.625000 Mg\n0.669182 0.338364 0.125000 Mg\n0.661045 0.322088 0.625000 Mg\n0.669182 0.830818 0.125000 Mg\n0.661045 0.838955 0.625000 Mg\n0.333092 0.166908 0.369916 Mg\n0.333092 0.166908 0.880084 Mg\n0.333092 0.666186 0.369916 Mg\n0.333092 0.666186 0.880084 Mg\n0.833814 0.166908 0.369916 Mg\n0.833814 0.166908 0.880084 Mg\n0.833333 0.666667 0.387920 Mg\n0.833333 0.666667 0.862080 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
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{
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"structure_string": "Ba2 Ca1 Te1 O6\n1.0\n0.000000 4.254323 4.254323\n4.254323 0.000000 4.254323\n4.254323 4.254323 0.000000\nBa Ca Te O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Te\n0.729929 0.270071 0.729929 O\n0.729929 0.270071 0.270071 O\n0.729929 0.729929 0.270071 O\n0.270071 0.270071 0.729929 O\n0.270071 0.729929 0.729929 O\n0.270071 0.729929 0.270071 O\n",
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"formula_full": "Ba2 Ca1 Te1 O6",
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{
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"formula_full": "U2 P2 H20 C8 N4 O16",
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{
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{
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],
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"formula_full": "H40 S2 N16 O26",
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"updated_at": "2021-11-28T01:38:15.615000Z",
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},
{
"id": "mp-766525",
"created_at": "2022-09-04T14:47:36.311514Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n9.100143 0.000000 0.000000\n-4.522717 -7.912814 0.000000\n-4.512049 2.216294 -10.500495\nLi Mn B O\n11 12 12 36\ndirect\n0.509963 0.924089 0.086037 Li\n0.429147 0.553575 0.332373 Li\n0.175003 0.256440 0.082796 Li\n0.093094 0.887005 0.333877 Li\n0.164263 0.757233 0.583356 Li\n0.841566 0.589977 0.082817 Li\n0.765659 0.221143 0.335466 Li\n0.124312 0.385532 0.831324 Li\n0.790817 0.721070 0.831772 Li\n0.498213 0.423962 0.581816 Li\n0.455681 0.053438 0.830568 Li\n0.188977 0.929893 0.116576 Mn\n0.790285 0.900010 0.372864 Mn\n0.524550 0.598888 0.117926 Mn\n0.139123 0.728360 0.866290 Mn\n0.458218 0.228531 0.367348 Mn\n0.853645 0.413123 0.617841 Mn\n0.127901 0.565709 0.367906 Mn\n0.535859 0.775796 0.614060 Mn\n0.856605 0.263192 0.117127 Mn\n0.473779 0.399113 0.867737 Mn\n0.180037 0.102223 0.618161 Mn\n0.805990 0.066552 0.863542 Mn\n0.461780 0.901927 0.368440 B\n0.191306 0.597594 0.124219 B\n0.864031 0.754132 0.621910 B\n0.858616 0.931538 0.125051 B\n0.800089 0.570713 0.375322 B\n0.525492 0.265132 0.124850 B\n0.480519 0.739413 0.874391 B\n0.207727 0.441384 0.626440 B\n0.143970 0.071301 0.874199 B\n0.133370 0.238560 0.374187 B\n0.810928 0.403855 0.874639 B\n0.523909 0.097882 0.624833 B\n0.334152 0.957198 0.332508 O\n0.255827 0.751060 0.079643 O\n0.411035 0.741422 0.404873 O\n0.276931 0.503852 0.139765 O\n0.709166 0.873418 0.159389 O\n0.913186 0.903252 0.571567 O\n0.700689 0.669891 0.637743 O\n0.069003 0.907399 0.904307 O\n0.673332 0.626294 0.331784 O\n0.985426 0.692306 0.657890 O\n0.942814 0.836589 0.139188 O\n0.374416 0.205480 0.157577 O\n0.590124 0.419331 0.081020 O\n0.982187 0.674833 0.389246 O\n0.743165 0.407268 0.407742 O\n0.949410 0.455959 0.831386 O\n0.417360 0.845051 0.889018 O\n0.646513 0.039127 0.661213 O\n0.610141 0.171350 0.138152 O\n0.039884 0.538823 0.156203 O\n0.254950 0.592822 0.578802 O\n0.050977 0.356282 0.646854 O\n0.405294 0.576504 0.907248 O\n0.633018 0.000917 0.367372 O\n0.619511 0.792913 0.831450 O\n0.086372 0.179308 0.892983 O\n0.006820 0.294217 0.330981 O\n0.326244 0.374482 0.656203 O\n0.922861 0.084618 0.080169 O\n0.315514 0.342621 0.388050 O\n0.075927 0.075821 0.407395 O\n0.280828 0.125941 0.828094 O\n0.750400 0.511672 0.889430 O\n0.572591 0.252198 0.579227 O\n0.356840 0.008020 0.636689 O\n0.734442 0.241185 0.906561 O\n",
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}
]
}