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{
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{
"id": "mp-768646",
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.488797 0.000000 0.000000\n0.000000 8.320421 0.000000\n0.000000 0.838677 10.133303\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.753753 0.903466 0.618495 Li\n0.746247 0.903466 0.118495 Li\n0.965675 0.725317 0.874390 Li\n0.534325 0.725317 0.374390 Li\n0.465675 0.274683 0.625610 Li\n0.034325 0.274683 0.125610 Li\n0.253753 0.096534 0.881505 Li\n0.246247 0.096534 0.381505 Li\n0.242182 0.670135 0.600127 Fe\n0.257818 0.670135 0.100127 Fe\n0.742182 0.329865 0.899873 Fe\n0.757818 0.329865 0.399873 Fe\n0.745118 0.579644 0.639275 P\n0.754882 0.579644 0.139275 P\n0.245118 0.420356 0.860725 P\n0.254882 0.420356 0.360725 P\n0.255447 0.960092 0.648993 C\n0.244553 0.960092 0.148993 C\n0.755447 0.039908 0.851007 C\n0.744553 0.039908 0.351007 C\n0.259788 0.923087 0.525848 O\n0.780003 0.897813 0.816241 O\n0.240212 0.923087 0.025848 O\n0.226248 0.837700 0.736738 O\n0.719997 0.897813 0.316241 O\n0.273752 0.837700 0.236738 O\n0.936509 0.681884 0.596439 O\n0.562959 0.695629 0.598230 O\n0.937041 0.695629 0.098230 O\n0.563491 0.681884 0.096439 O\n0.222507 0.579918 0.927083 O\n0.757632 0.538833 0.791461 O\n0.277493 0.579918 0.427083 O\n0.742368 0.538833 0.291461 O\n0.257632 0.461167 0.708539 O\n0.722507 0.420082 0.572917 O\n0.242368 0.461167 0.208539 O\n0.777493 0.420082 0.072917 O\n0.436509 0.318116 0.903561 O\n0.062959 0.304371 0.901770 O\n0.437041 0.304371 0.401770 O\n0.063491 0.318116 0.403561 O\n0.726248 0.162300 0.763262 O\n0.280003 0.102187 0.683759 O\n0.773752 0.162300 0.263262 O\n0.759788 0.076913 0.974152 O\n0.219997 0.102187 0.183759 O\n0.740212 0.076913 0.474152 O\n",
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"formula_full": "Li8 Fe4 P4 C4 O28",
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"spacegroup": 14
},
{
"id": "mp-1279363",
"created_at": "2022-09-04T14:41:23.563051Z",
"structure_string": "Li4 Fe4 O4 F4\n1.0\n0.001720 -2.179226 2.095301\n-4.435368 -0.008597 -0.004935\n0.031412 -8.676750 -8.329153\nLi Fe O F\n4 4 4 4\ndirect\n0.499754 0.748273 0.003775 Li\n0.498706 0.748552 0.758314 Li\n0.499740 0.749127 0.503795 Li\n0.501396 0.748550 0.249273 Li\n0.010657 0.246307 0.129230 Fe\n0.989323 0.246314 0.878328 Fe\n0.989301 0.246575 0.629291 Fe\n0.010366 0.246525 0.378311 Fe\n0.499983 0.244316 0.003788 O\n0.474045 0.245522 0.754922 O\n0.499910 0.241729 0.503790 O\n0.525889 0.245644 0.252666 O\n0.993278 0.745772 0.878258 F\n0.992601 0.744911 0.628769 F\n0.007216 0.745018 0.378905 F\n0.006538 0.745710 0.129362 F\n",
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"density": 4.030513134925345,
"density_atomic": 0.09928972548671454,
"volume": 161.14456880174254,
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"formula_full": "Li4 Fe4 O4 F4",
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"spacegroup": 10
},
{
"id": "mp-31961",
"created_at": "2022-09-04T14:41:23.481279Z",
"structure_string": "Li2 Mn4 P10 O30\n1.0\n9.038982 0.000000 0.000000\n0.000000 5.344164 0.000000\n0.000000 4.920932 12.454406\nLi Mn P O\n2 4 10 30\ndirect\n0.013360 0.084432 0.970699 Li\n0.986640 0.084432 0.470699 Li\n0.307689 0.954234 0.427304 Mn\n0.688740 0.041974 0.575422 Mn\n0.692311 0.954234 0.927304 Mn\n0.311260 0.041974 0.075422 Mn\n0.191234 0.336927 0.579014 P\n0.808766 0.336927 0.079014 P\n0.812691 0.663627 0.419571 P\n0.481607 0.541335 0.854096 P\n0.482960 0.455850 0.646902 P\n0.518393 0.541335 0.354096 P\n0.187309 0.663627 0.919571 P\n0.023368 0.004245 0.249486 P\n0.976632 0.004245 0.749486 P\n0.517040 0.455850 0.146902 P\n0.508422 0.733915 0.059522 O\n0.164514 0.365338 0.974465 O\n0.900304 0.089949 0.831843 O\n0.888507 0.923242 0.671782 O\n0.173338 0.155778 0.516555 O\n0.489692 0.264971 0.942427 O\n0.619027 0.281847 0.671428 O\n0.416321 0.496226 0.750786 O\n0.171022 0.633575 0.522855 O\n0.828553 0.843362 0.482810 O\n0.510308 0.264971 0.442427 O\n0.826662 0.155778 0.016555 O\n0.383397 0.718202 0.329049 O\n0.090462 0.244330 0.685516 O\n0.828978 0.633575 0.022855 O\n0.351677 0.723539 0.871641 O\n0.380973 0.281847 0.171428 O\n0.088035 0.756509 0.812413 O\n0.835486 0.365338 0.474465 O\n0.354772 0.271191 0.628816 O\n0.583679 0.496226 0.250786 O\n0.911965 0.756509 0.312413 O\n0.616603 0.718202 0.829049 O\n0.111493 0.923242 0.171782 O\n0.099696 0.089949 0.331843 O\n0.491578 0.733915 0.559522 O\n0.171447 0.843362 0.982810 O\n0.648323 0.723539 0.371641 O\n0.909538 0.244330 0.185516 O\n0.645228 0.271191 0.128816 O\n",
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"density_atomic": 0.07646021481363292,
"volume": 601.6200727675455,
"volume_molar": 7.876175570103483,
"formula_full": "Li2 Mn4 P10 O30",
"formula_reduced": "LiMn2(PO3)5",
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"spacegroup": 7
},
{
"id": "mp-772225",
"created_at": "2022-09-04T14:41:23.485704Z",
"structure_string": "Fe3 S6 O24\n1.0\n7.909267 -4.180084 0.000000\n7.909267 4.180084 0.000000\n5.700073 0.000000 6.894837\nFe S O\n3 6 24\ndirect\n0.851159 0.851159 0.851159 Fe\n0.356087 0.356087 0.356087 Fe\n0.150666 0.150666 0.150666 Fe\n0.958531 0.247624 0.541161 S\n0.541161 0.958531 0.247624 S\n0.247624 0.541161 0.958531 S\n0.751299 0.458059 0.042347 S\n0.458059 0.042347 0.751299 S\n0.042347 0.751299 0.458059 S\n0.888817 0.710821 0.487198 O\n0.710821 0.487198 0.888817 O\n0.993792 0.038794 0.669106 O\n0.487198 0.888817 0.710821 O\n0.978082 0.278985 0.347184 O\n0.762444 0.372639 0.620062 O\n0.620062 0.762444 0.372639 O\n0.669106 0.993792 0.038794 O\n0.372639 0.620062 0.762444 O\n0.955943 0.322281 0.022165 O\n0.724685 0.647658 0.025151 O\n0.647658 0.025151 0.724685 O\n0.347184 0.978082 0.278985 O\n0.278985 0.347184 0.978082 O\n0.038794 0.669106 0.993792 O\n0.619008 0.376120 0.240246 O\n0.322281 0.022165 0.955943 O\n0.376120 0.240246 0.619008 O\n0.240246 0.619008 0.376120 O\n0.025151 0.724685 0.647658 O\n0.510965 0.109958 0.296002 O\n0.022165 0.955943 0.322281 O\n0.296002 0.510965 0.109958 O\n0.109958 0.296002 0.510965 O\n",
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"formula_full": "Fe3 S6 O24",
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"formula_anonymous": "AB2C8",
"energy": -222.94018056,
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"spacegroup": 146
},
{
"id": "mp-1043604",
"created_at": "2022-09-04T14:41:23.501625Z",
"structure_string": "Mg4 Bi4 Sb4 O20\n1.0\n5.462883 -0.011254 0.000000\n-2.335569 7.668151 0.000000\n0.000000 0.000000 12.054459\nMg Bi Sb O\n4 4 4 20\ndirect\n0.621707 0.173512 0.920770 Mg\n0.378293 0.826488 0.079230 Mg\n0.878293 0.326488 0.420770 Mg\n0.121707 0.673512 0.579230 Mg\n0.107146 0.163171 0.096913 Bi\n0.892854 0.836829 0.903087 Bi\n0.607146 0.663171 0.403087 Bi\n0.392854 0.336829 0.596913 Bi\n0.787370 0.967647 0.643689 Sb\n0.212630 0.032353 0.356311 Sb\n0.712630 0.532353 0.143689 Sb\n0.287370 0.467647 0.856311 Sb\n0.554668 0.321599 0.064572 O\n0.012949 0.319522 0.940102 O\n0.473543 0.652954 0.182621 O\n0.757545 0.514622 0.523741 O\n0.796402 0.482246 0.292540 O\n0.296402 0.982246 0.207460 O\n0.512949 0.819522 0.559898 O\n0.487051 0.180478 0.440102 O\n0.242455 0.485378 0.476259 O\n0.945332 0.178401 0.564572 O\n0.203598 0.517754 0.707460 O\n0.445332 0.678401 0.935428 O\n0.054668 0.821599 0.435428 O\n0.703598 0.017754 0.792540 O\n0.742455 0.985378 0.023741 O\n0.257545 0.014622 0.976259 O\n0.526457 0.347046 0.817379 O\n0.987051 0.680478 0.059898 O\n0.026457 0.847046 0.682621 O\n0.973543 0.152954 0.317379 O\n",
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{
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"structure_string": "Tm16 Mg4 Co4\n1.0\n0.000000 6.674063 6.674063\n6.674063 0.000000 6.674063\n6.674063 6.674063 0.000000\nTm Mg Co\n16 4 4\ndirect\n0.344273 0.344273 0.344273 Tm\n0.344273 0.344273 0.967182 Tm\n0.344273 0.967182 0.344273 Tm\n0.967182 0.344273 0.344273 Tm\n0.814049 0.185951 0.185951 Tm\n0.185951 0.814049 0.814049 Tm\n0.185951 0.814049 0.185951 Tm\n0.814049 0.185951 0.814049 Tm\n0.185951 0.185951 0.814049 Tm\n0.814049 0.814049 0.185951 Tm\n0.937577 0.562423 0.562423 Tm\n0.562423 0.937577 0.937577 Tm\n0.562423 0.937577 0.562423 Tm\n0.937577 0.562423 0.937577 Tm\n0.562423 0.562423 0.937577 Tm\n0.937577 0.937577 0.562423 Tm\n0.579349 0.579349 0.579349 Mg\n0.579349 0.579349 0.261952 Mg\n0.579349 0.261952 0.579349 Mg\n0.261952 0.579349 0.579349 Mg\n0.140905 0.140905 0.140905 Co\n0.140905 0.140905 0.577285 Co\n0.140905 0.577285 0.140905 Co\n0.577285 0.140905 0.140905 Co\n",
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{
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{
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"structure_string": "S8 N8 F8\n1.0\n9.615293 0.000000 0.000000\n0.000000 9.615293 0.000000\n0.000000 0.000000 4.532871\nS N F\n8 8 8\ndirect\n0.296396 0.477150 0.424105 S\n0.703604 0.522850 0.424105 S\n0.477150 0.703604 0.575895 S\n0.522850 0.296396 0.575895 S\n0.977150 0.796396 0.924105 S\n0.203604 0.977150 0.075895 S\n0.796396 0.022850 0.075895 S\n0.022850 0.203604 0.924105 S\n0.624561 0.387090 0.348539 N\n0.375439 0.612910 0.348539 N\n0.387090 0.375439 0.651461 N\n0.875439 0.887090 0.151461 N\n0.112910 0.875439 0.848539 N\n0.887090 0.124561 0.848539 N\n0.124561 0.112910 0.151461 N\n0.612910 0.624561 0.651461 N\n0.983249 0.317467 0.188367 F\n0.016751 0.682533 0.188367 F\n0.682533 0.983249 0.811633 F\n0.817467 0.483249 0.688367 F\n0.483249 0.182533 0.311633 F\n0.516751 0.817467 0.311633 F\n0.317467 0.016751 0.811633 F\n0.182533 0.516751 0.688367 F\n",
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{
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"elements": [
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"formula_full": "Zn6 Sb2 N2",
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{
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{
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"structure_string": "Zn2 Fe8 O18\n1.0\n8.432253 0.000000 0.000000\n0.000000 8.432253 0.000000\n0.000000 0.000000 5.157896\nZn Fe O\n2 8 18\ndirect\n0.000000 0.500000 0.478620 Zn\n0.500000 0.000000 0.521380 Zn\n0.716417 0.409371 0.885544 Fe\n0.409371 0.283583 0.114456 Fe\n0.910126 0.782309 0.880383 Fe\n0.217691 0.910126 0.119617 Fe\n0.283583 0.590629 0.885544 Fe\n0.089874 0.217691 0.880383 Fe\n0.782309 0.089874 0.119617 Fe\n0.590629 0.716417 0.114456 Fe\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.569224 0.781586 0.460648 O\n0.718007 0.065568 0.458737 O\n0.281993 0.934432 0.458737 O\n0.430776 0.218414 0.460648 O\n0.934432 0.718007 0.541263 O\n0.781586 0.430776 0.539352 O\n0.218414 0.569224 0.539352 O\n0.065568 0.281993 0.541263 O\n0.209707 0.393941 0.037997 O\n0.106086 0.711741 0.036387 O\n0.893914 0.288259 0.036387 O\n0.790293 0.606059 0.037997 O\n0.711741 0.893914 0.963613 O\n0.393941 0.790293 0.962003 O\n0.606059 0.209707 0.962003 O\n0.288259 0.106086 0.963613 O\n",
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"density": 3.919133433820562,
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"volume": 366.7413153030662,
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"formula_full": "Zn2 Fe8 O18",
"formula_reduced": "ZnFe4O9",
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"spacegroup": 85
},
{
"id": "mp-764613",
"created_at": "2022-09-04T14:41:22.965102Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.105080 0.000000 0.000000\n0.000000 4.762088 0.000000\n0.000000 0.022724 10.467017\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249371 0.999983 0.000533 Li\n0.750629 0.999983 0.000533 Li\n0.249132 0.500214 0.499696 Li\n0.750868 0.500214 0.499696 Li\n0.500000 0.977983 0.718508 Mn\n0.000000 0.474912 0.781584 Fe\n0.000000 0.024915 0.281483 Fe\n0.500000 0.525491 0.218556 Fe\n0.500000 0.419934 0.907416 P\n0.000000 0.915608 0.593876 P\n0.500000 0.082262 0.404192 P\n0.000000 0.581534 0.094847 P\n0.000000 0.707235 0.957299 O\n0.500000 0.741927 0.905312 O\n0.296996 0.289132 0.836075 O\n0.703004 0.289132 0.836075 O\n0.798450 0.779617 0.664023 O\n0.201550 0.779617 0.664023 O\n0.000000 0.238365 0.596794 O\n0.500000 0.209443 0.541204 O\n0.000000 0.794012 0.455782 O\n0.500000 0.759883 0.403383 O\n0.296906 0.214586 0.333558 O\n0.703094 0.214586 0.333558 O\n0.797112 0.714353 0.165521 O\n0.202888 0.714353 0.165521 O\n0.000000 0.259022 0.096805 O\n0.500000 0.291704 0.044150 O\n",
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"volume": 304.3068337828673,
"volume_molar": 6.544923525965537,
"formula_full": "Li4 Mn1 Fe3 P4 O16",
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}
]
}