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{
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{
"id": "mp-1224740",
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"structure_string": "K7 Fe5 O16\n1.0\n0.000000 5.672901 0.000000\n0.073490 0.000000 9.648804\n10.802331 0.000000 0.116769\nK Fe O\n7 5 16\ndirect\n0.750000 0.523828 0.161377 K\n0.750000 0.029727 0.342253 K\n0.250000 0.510306 0.911534 K\n0.250000 0.982110 0.656784 K\n0.250000 0.351693 0.430703 K\n0.750000 0.129494 0.938763 K\n0.750000 0.651332 0.587369 K\n0.250000 0.782039 0.391734 Fe\n0.250000 0.220343 0.104109 Fe\n0.750000 0.246438 0.578528 Fe\n0.750000 0.753219 0.906644 Fe\n0.250000 0.858835 0.069389 Fe\n0.250000 0.856931 0.244606 O\n0.250000 0.174115 0.253032 O\n0.750000 0.263116 0.729354 O\n0.750000 0.601565 0.828516 O\n0.250000 0.612188 0.381677 O\n0.250000 0.042620 0.022823 O\n0.750000 0.399642 0.503080 O\n0.750000 0.887554 0.803101 O\n0.015264 0.835179 0.468748 O\n0.485609 0.318956 0.062252 O\n0.516072 0.158538 0.531555 O\n0.001920 0.748779 0.014757 O\n0.983928 0.158538 0.531555 O\n0.498080 0.748779 0.014757 O\n0.484736 0.835179 0.468748 O\n0.014391 0.318956 0.062252 O\n",
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{
"id": "mp-780594",
"created_at": "2022-09-04T14:46:16.566926Z",
"structure_string": "Li16 Fe8 S16 O64\n1.0\n9.295784 0.000000 0.000000\n0.000000 9.401463 0.000000\n0.000000 0.000000 13.858718\nLi Fe S O\n16 8 16 64\ndirect\n0.779792 0.966336 0.373963 Li\n0.720208 0.966336 0.873963 Li\n0.045491 0.775473 0.372685 Li\n0.454509 0.775473 0.872685 Li\n0.954509 0.724527 0.872685 Li\n0.545491 0.724527 0.372685 Li\n0.279792 0.533664 0.373963 Li\n0.220208 0.533664 0.873963 Li\n0.779792 0.466336 0.126037 Li\n0.720208 0.466336 0.626037 Li\n0.454509 0.275473 0.627315 Li\n0.045491 0.275473 0.127315 Li\n0.545491 0.224527 0.127315 Li\n0.954509 0.224527 0.627315 Li\n0.220208 0.033664 0.626037 Li\n0.279792 0.033664 0.126037 Li\n0.896916 0.860677 0.123452 Fe\n0.603084 0.860677 0.623452 Fe\n0.396916 0.639323 0.123452 Fe\n0.103084 0.639323 0.623452 Fe\n0.896916 0.360677 0.376548 Fe\n0.603084 0.360677 0.876548 Fe\n0.396916 0.139323 0.376548 Fe\n0.103084 0.139323 0.876548 Fe\n0.930192 0.925783 0.727542 S\n0.569808 0.925783 0.227542 S\n0.312456 0.839207 0.490677 S\n0.187544 0.839207 0.990677 S\n0.812456 0.660793 0.490677 S\n0.687544 0.660793 0.990677 S\n0.069808 0.574217 0.227542 S\n0.430192 0.574217 0.727542 S\n0.569808 0.425783 0.272458 S\n0.930192 0.425783 0.772458 S\n0.312456 0.339207 0.009323 S\n0.187544 0.339207 0.509323 S\n0.812456 0.160793 0.009323 S\n0.687544 0.160793 0.509323 S\n0.430192 0.074217 0.772458 S\n0.069808 0.074217 0.272458 S\n0.299781 0.995951 0.476556 O\n0.200219 0.995951 0.976556 O\n0.002427 0.982274 0.346130 O\n0.497573 0.982274 0.846130 O\n0.537849 0.974656 0.328814 O\n0.962151 0.974656 0.828814 O\n0.769477 0.927536 0.721802 O\n0.730523 0.927536 0.221802 O\n0.268573 0.812129 0.081959 O\n0.231427 0.812129 0.581959 O\n0.034027 0.795199 0.003259 O\n0.465973 0.795199 0.503259 O\n0.985705 0.776869 0.721522 O\n0.514295 0.776869 0.221522 O\n0.255057 0.758354 0.407125 O\n0.244943 0.758354 0.907125 O\n0.755057 0.741646 0.407125 O\n0.744943 0.741646 0.907125 O\n0.014295 0.723131 0.221522 O\n0.485705 0.723131 0.721522 O\n0.965973 0.704801 0.503259 O\n0.534027 0.704801 0.003259 O\n0.768573 0.687871 0.081959 O\n0.731427 0.687871 0.581959 O\n0.230523 0.572464 0.221802 O\n0.269477 0.572464 0.721802 O\n0.462151 0.525344 0.828814 O\n0.037849 0.525344 0.328814 O\n0.502427 0.517726 0.346130 O\n0.997573 0.517726 0.846130 O\n0.799781 0.504049 0.476556 O\n0.700219 0.504049 0.976556 O\n0.299781 0.495951 0.023444 O\n0.200219 0.495951 0.523444 O\n0.497573 0.482274 0.653870 O\n0.002427 0.482274 0.153870 O\n0.537849 0.474656 0.171186 O\n0.962151 0.474656 0.671186 O\n0.730523 0.427536 0.278198 O\n0.769477 0.427536 0.778198 O\n0.268573 0.312129 0.418041 O\n0.231427 0.312129 0.918041 O\n0.465973 0.295199 0.996741 O\n0.034027 0.295199 0.496741 O\n0.514295 0.276869 0.278478 O\n0.985705 0.276869 0.778478 O\n0.255057 0.258354 0.092875 O\n0.244943 0.258354 0.592875 O\n0.755057 0.241646 0.092875 O\n0.744943 0.241646 0.592875 O\n0.485705 0.223131 0.778478 O\n0.014295 0.223131 0.278478 O\n0.534027 0.204801 0.496741 O\n0.965973 0.204801 0.996741 O\n0.768573 0.187871 0.418041 O\n0.731427 0.187871 0.918041 O\n0.269477 0.072464 0.778198 O\n0.230523 0.072464 0.278198 O\n0.462151 0.025344 0.671186 O\n0.037849 0.025344 0.171186 O\n0.997573 0.017726 0.653870 O\n0.502427 0.017726 0.153870 O\n0.799781 0.004049 0.023444 O\n0.700219 0.004049 0.523444 O\n",
"nsites": 104,
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"elements": [
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"S",
"O"
],
"chemical_system": "Fe-Li-O-S",
"density": 2.872042014550411,
"density_atomic": 0.08586749957458331,
"volume": 1211.1683758727254,
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"formula_full": "Li16 Fe8 S16 O64",
"formula_reduced": "Li2Fe(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -699.00371461,
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"updated_at": "2021-11-28T01:37:33.397000Z",
"spacegroup": 61
},
{
"id": "mp-754970",
"created_at": "2022-09-04T14:46:17.175864Z",
"structure_string": "Na8 Cr2 O6\n1.0\n0.000000 5.832269 0.000000\n-5.439684 2.916135 0.212455\n-3.609099 0.000000 8.049572\nNa Cr O\n8 2 6\ndirect\n0.947933 0.781038 0.947465 Na\n0.271030 0.781038 0.447464 Na\n0.847186 0.607139 0.627576 Na\n0.507726 0.382843 0.850477 Na\n0.545676 0.607139 0.127576 Na\n0.109432 0.382843 0.350477 Na\n0.740246 0.219893 0.532805 Na\n0.039861 0.219893 0.032805 Na\n0.329845 0.041685 0.740111 Cr\n0.628470 0.041685 0.240111 Cr\n0.633330 0.706057 0.846548 O\n0.660612 0.706057 0.346548 O\n0.333727 0.350455 0.613209 O\n0.012649 0.125771 0.794178 O\n0.315818 0.350455 0.113209 O\n0.861581 0.125771 0.294178 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Na-O",
"density": 2.5407579602133517,
"density_atomic": 0.06376882681972337,
"volume": 250.90629384217056,
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"formula_full": "Na8 Cr2 O6",
"formula_reduced": "Na4CrO3",
"formula_anonymous": "AB3C4",
"energy": -83.7851725,
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{
"id": "mp-768995",
"created_at": "2022-09-04T14:46:16.378762Z",
"structure_string": "Ba4 Y10 Cl38\n1.0\n9.393370 0.000000 0.000000\n0.000000 7.447655 0.000000\n0.000000 6.905487 30.346428\nBa Y Cl\n4 10 38\ndirect\n0.980832 0.312929 0.206687 Ba\n0.480832 0.687071 0.293313 Ba\n0.519168 0.312929 0.706687 Ba\n0.019168 0.687071 0.793313 Ba\n0.332492 0.428872 0.069135 Y\n0.859317 0.876320 0.635911 Y\n0.500000 0.000000 0.500000 Y\n0.832492 0.571128 0.430865 Y\n0.640683 0.876320 0.135911 Y\n0.000000 0.000000 0.000000 Y\n0.359317 0.123680 0.864089 Y\n0.167508 0.428872 0.569135 Y\n0.140683 0.123680 0.364089 Y\n0.667508 0.571128 0.930865 Y\n0.500000 0.500000 0.000000 Cl\n0.768334 0.659662 0.851165 Cl\n0.662493 0.923097 0.571349 Cl\n0.058605 0.819613 0.696940 Cl\n0.256486 0.852168 0.832426 Cl\n0.678031 0.264165 0.458193 Cl\n0.871033 0.746895 0.965507 Cl\n0.315172 0.338556 0.307062 Cl\n0.535888 0.601577 0.103976 Cl\n0.032406 0.106790 0.584284 Cl\n0.035888 0.398423 0.396024 Cl\n0.815172 0.661444 0.192938 Cl\n0.178031 0.735835 0.041807 Cl\n0.532406 0.893210 0.915716 Cl\n0.371033 0.253105 0.534493 Cl\n0.756486 0.147832 0.667574 Cl\n0.558605 0.180387 0.803060 Cl\n0.731666 0.659662 0.351165 Cl\n0.837507 0.923097 0.071349 Cl\n0.162493 0.076903 0.928651 Cl\n0.268334 0.340338 0.648835 Cl\n0.441395 0.819613 0.196940 Cl\n0.000000 0.500000 0.500000 Cl\n0.243514 0.852168 0.332426 Cl\n0.628967 0.746895 0.465507 Cl\n0.467594 0.106790 0.084284 Cl\n0.821969 0.264165 0.958193 Cl\n0.184828 0.338556 0.807062 Cl\n0.964112 0.601577 0.603976 Cl\n0.967594 0.893210 0.415716 Cl\n0.464112 0.398423 0.896024 Cl\n0.684828 0.661444 0.692938 Cl\n0.128967 0.253105 0.034493 Cl\n0.321969 0.735835 0.541807 Cl\n0.743514 0.147832 0.167574 Cl\n0.941395 0.180387 0.303060 Cl\n0.337507 0.076903 0.428651 Cl\n0.231666 0.340338 0.148835 Cl\n",
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"formula_full": "Ba4 Y10 Cl38",
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{
"id": "mp-1094961",
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"structure_string": "Mg3 Al1\n1.0\n-2.191172 2.191172 4.390664\n2.191172 -2.191172 4.390664\n2.191172 2.191172 -4.390664\nMg Al\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n",
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{
"id": "mp-1209390",
"created_at": "2022-09-04T14:46:16.387787Z",
"structure_string": "Pr2 S4 N2 O16\n1.0\n5.527816 0.000000 0.000000\n0.000000 7.103045 0.000000\n0.000000 1.495695 9.202687\nPr S N O\n2 4 2 16\ndirect\n0.250000 0.198100 0.223932 Pr\n0.750000 0.801900 0.776068 Pr\n0.250000 0.723921 0.064977 S\n0.750000 0.276079 0.935023 S\n0.250000 0.810082 0.573549 S\n0.750000 0.189918 0.426451 S\n0.250000 0.311971 0.689857 N\n0.750000 0.688029 0.310143 N\n0.250000 0.925066 0.696835 O\n0.750000 0.074934 0.303165 O\n0.969985 0.277129 0.025906 O\n0.030015 0.722871 0.974094 O\n0.469985 0.722871 0.974094 O\n0.530015 0.277129 0.025906 O\n0.250000 0.898495 0.133260 O\n0.750000 0.101505 0.866740 O\n0.250000 0.554378 0.179730 O\n0.750000 0.445622 0.820270 O\n0.250000 0.937129 0.432371 O\n0.750000 0.062871 0.567629 O\n0.472600 0.691524 0.589251 O\n0.527400 0.308476 0.410749 O\n0.972600 0.308476 0.410749 O\n0.027400 0.691524 0.589251 O\n",
"nsites": 24,
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"elements": [
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{
"id": "mp-752847",
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"structure_string": "Li8 Fe6 O4 F12\n1.0\n0.044361 5.271019 0.023199\n1.532769 0.914539 5.000376\n10.610966 -0.812597 -4.985958\nLi Fe O F\n8 6 4 12\ndirect\n0.985588 0.982463 0.998843 Li\n0.984802 0.481817 0.498837 Li\n0.515209 0.393191 0.376134 Li\n0.514503 0.892525 0.876170 Li\n0.475847 0.115619 0.116423 Li\n0.475856 0.617181 0.616464 Li\n0.024213 0.257932 0.258527 Li\n0.024199 0.759372 0.758576 Li\n0.250096 0.937428 0.437495 Fe\n0.748801 0.047292 0.558302 Fe\n0.751223 0.827799 0.316713 Fe\n0.249952 0.437504 0.937499 Fe\n0.748899 0.546500 0.057968 Fe\n0.751048 0.328474 0.817073 Fe\n0.603054 0.740635 0.471086 O\n0.602629 0.240564 0.971149 O\n0.897133 0.134146 0.403927 O\n0.897282 0.634518 0.903866 O\n0.111590 0.300496 0.094940 F\n0.110297 0.799878 0.594701 F\n0.389609 0.075077 0.280219 F\n0.388420 0.574502 0.780024 F\n0.378459 0.795730 0.022315 F\n0.379272 0.295900 0.522633 F\n0.120754 0.579024 0.352412 F\n0.121441 0.079238 0.852683 F\n0.664537 0.478171 0.228456 F\n0.662547 0.979483 0.728925 F\n0.837424 0.895518 0.146060 F\n0.835316 0.397023 0.646580 F\n",
"nsites": 30,
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"density": 3.545551582761609,
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"formula_full": "Li8 Fe6 O4 F12",
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{
"id": "mp-1206713",
"created_at": "2022-09-04T14:46:16.397424Z",
"structure_string": "Al2 Zn1\n1.0\n1.414128 -2.449341 0.000000\n1.414128 2.449341 0.000000\n0.000000 0.000000 6.935786\nAl Zn\n2 1\ndirect\n0.333333 0.666667 0.331174 Al\n0.666667 0.333333 0.668826 Al\n0.000000 0.000000 0.000000 Zn\n",
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