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{
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"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.778700 0.000311 -0.000032\n2.889117 4.892008 -1.668965\n0.000091 0.001266 10.009169\nLi Mn V O\n4 2 6 16\ndirect\n0.320251 0.359536 0.559925 Li\n0.820211 0.359535 0.059925 Li\n0.745697 0.508695 0.751444 Li\n0.245610 0.508695 0.251441 Li\n0.188609 0.622792 0.937137 Mn\n0.688603 0.622791 0.437136 Mn\n0.499341 0.001281 0.010198 V\n0.734438 0.001261 0.245195 V\n0.264373 0.001333 0.245250 V\n0.234308 0.001329 0.745239 V\n0.764312 0.001263 0.745207 V\n-0.000642 0.001281 0.510199 V\n0.120977 0.222210 0.626344 O\n0.338945 0.788252 0.375727 O\n0.838942 0.788301 0.875740 O\n0.872756 0.788303 0.375741 O\n0.372805 0.788254 0.875728 O\n0.620932 0.222232 0.126355 O\n0.156807 0.222212 0.126347 O\n0.620807 0.758407 0.126396 O\n0.388877 0.222240 0.358420 O\n0.888885 0.222238 0.858419 O\n0.892420 0.215209 0.369204 O\n0.392367 0.215209 0.869204 O\n0.605869 0.788265 0.642665 O\n0.120789 0.758407 0.626395 O\n0.656830 0.222233 0.626358 O\n0.105872 0.788265 0.142665 O\n",
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"structure_string": "Ni2 P2 O7\n1.0\n4.428927 0.047736 -0.641062\n-0.951193 5.008662 -1.250269\n0.043765 -0.022173 5.249021\nNi P O\n2 2 7\ndirect\n0.500000 0.313483 0.686518 Ni\n0.500001 0.686518 0.313482 Ni\n0.907999 0.221093 0.221091 P\n0.092001 0.778909 0.778908 P\n0.276341 0.924553 0.614348 O\n0.723660 0.385652 0.075448 O\n0.723660 0.075448 0.385653 O\n0.276341 0.614348 0.924552 O\n-0.000000 0.000000 0.000000 O\n0.219124 0.380562 0.380560 O\n0.780876 0.619440 0.619439 O\n",
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{
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"structure_string": "V6 O3 F15\n1.0\n4.344789 -0.009448 -2.511941\n0.036450 13.356333 0.014236\n0.002919 -0.005520 5.019057\nV O F\n6 3 15\ndirect\n0.004873 0.495802 0.029792 V\n0.975034 0.004197 0.970198 V\n0.636856 0.829135 0.308414 V\n0.328484 0.670864 0.691629 V\n0.696485 0.337529 0.338176 V\n0.358269 0.162468 0.661792 V\n0.397990 0.749991 0.000036 O\n0.935360 0.416667 0.268660 O\n0.666631 0.083323 0.731319 O\n0.720588 0.415569 0.672296 F\n0.285029 0.082252 0.946057 F\n0.612770 0.751099 0.618440 F\n0.386299 0.252069 0.376949 F\n0.043605 0.581246 0.719582 F\n0.709032 0.916661 0.042401 F\n0.048201 0.084430 0.327652 F\n0.624302 0.250002 -0.000015 F\n0.289732 0.585417 0.342656 F\n0.324012 0.918754 0.280395 F\n0.947070 0.914591 0.657358 F\n0.338993 0.417752 0.053917 F\n0.994367 0.748916 0.381660 F\n0.009339 0.247925 0.623034 F\n0.666684 0.583333 0.957620 F\n",
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{
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"structure_string": "La2 Mn2 Zn2 Fe2 O12\n1.0\n5.473068 0.000096 -0.000035\n0.000105 5.272940 -0.006828\n-0.000016 0.013985 7.536287\nLa Mn Zn Fe O\n2 2 2 2 12\ndirect\n0.005267 0.991840 0.250022 La\n0.494698 0.492165 0.750022 La\n0.500673 0.000578 0.499889 Mn\n0.999326 0.500503 -0.000109 Mn\n0.503620 0.529284 0.250268 Zn\n0.996382 0.029305 0.750277 Zn\n0.500992 0.000678 0.000433 Fe\n0.999003 0.500569 0.500425 Fe\n0.732278 0.735642 0.444203 O\n0.767680 0.235720 0.944184 O\n0.763259 0.228242 0.555413 O\n0.503004 0.927673 0.745253 O\n0.498102 0.139894 0.254982 O\n0.224048 0.226808 0.944377 O\n0.271168 0.719301 0.055131 O\n0.228865 0.219365 0.555144 O\n0.736758 0.728218 0.055410 O\n0.001901 0.639915 0.754987 O\n0.275916 0.726810 0.444441 O\n0.997052 0.427505 0.245252 O\n",
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{
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"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.389787 0.003138 0.006968\n-0.004277 7.598776 -0.028781\n0.018799 0.020711 5.390684\nSr Ca Fe O\n3 1 4 12\ndirect\n0.498716 0.749994 0.498699 Sr\n0.500468 0.250000 0.500406 Sr\n0.999660 0.750006 -0.000289 Sr\n0.003438 0.250010 0.003265 Ca\n0.000186 0.498081 0.499892 Fe\n0.499923 0.001918 0.000216 Fe\n0.000187 0.001913 0.499893 Fe\n0.499924 0.498089 0.000216 Fe\n0.757310 0.021523 0.757295 O\n0.757241 0.478497 0.757236 O\n0.248010 0.513489 0.248021 O\n0.247954 0.986503 0.247974 O\n0.250183 0.495937 0.749508 O\n0.984600 0.749995 0.514832 O\n0.513721 0.749995 0.983395 O\n0.014265 0.249999 0.473652 O\n0.749299 0.497299 0.250415 O\n0.475426 0.250005 0.015440 O\n0.250242 0.004061 0.749455 O\n0.749246 0.002691 0.250479 O\n",
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"created_at": "2022-09-04T14:38:50.170914Z",
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"structure_string": "V2 Ni2 P4 O16\n1.0\n4.760178 0.069205 0.000180\n0.014430 9.725201 -0.003740\n-0.000297 0.002207 5.722897\nV Ni P O\n2 2 4 16\ndirect\n0.545807 0.770411 0.250002 V\n0.454191 0.229589 0.749997 V\n0.940447 0.269632 0.250003 Ni\n0.059553 0.730367 0.750000 Ni\n0.410293 0.090255 0.249997 P\n0.589707 0.909745 0.750002 P\n0.871956 0.410405 0.750001 P\n0.128043 0.589594 0.250001 P\n0.717728 0.332635 0.543619 O\n0.717736 0.332628 0.956376 O\n0.736917 0.835784 0.963750 O\n0.736916 0.835781 0.536258 O\n0.263081 0.164219 0.463740 O\n0.263085 0.164216 0.036249 O\n0.826041 0.562816 0.750013 O\n0.274500 0.898881 0.749998 O\n0.813371 0.628538 0.250004 O\n0.186630 0.371463 0.749996 O\n0.282267 0.667368 0.043624 O\n0.725500 0.101118 0.250002 O\n0.331820 0.935262 0.249996 O\n0.668180 0.064738 0.749998 O\n0.173961 0.437184 0.250000 O\n0.282269 0.667367 0.456381 O\n",
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{
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"created_at": "2022-09-04T14:38:45.162857Z",
"updated_at": "2022-09-04T14:38:45.162879Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.534365 0.023110 -1.127025\n-1.504257 6.297415 -2.261725\n0.056290 0.017548 9.292460\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.271276 0.805053 0.067342 Sr\n0.728723 0.194948 0.932658 Sr\n0.016985 0.422814 0.663515 Ca\n-0.016986 0.577188 0.336485 Ca\n0.645270 0.850512 0.557783 Ni\n0.354729 0.149489 0.442217 Ni\n0.156494 0.968293 0.703161 P\n0.843505 0.031708 0.296839 P\n0.385253 0.418112 0.225413 P\n0.614746 0.581889 0.774587 P\n0.357415 0.199173 0.241974 O\n0.633012 0.962117 0.371072 O\n0.589764 0.408431 0.609461 O\n0.410235 0.591570 0.390539 O\n0.143328 0.432150 0.118979 O\n0.735927 0.002632 0.125948 O\n0.264072 -0.002631 0.874053 O\n0.642584 0.800828 0.758026 O\n0.010837 0.735682 0.596889 O\n0.391646 0.538446 0.840896 O\n0.953485 0.101798 0.693423 O\n0.046514 0.898203 0.306577 O\n0.608353 0.461556 0.159104 O\n0.856671 0.567851 0.881022 O\n0.989162 0.264319 0.403111 O\n0.366987 0.037884 0.628928 O\n",
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"structure_string": "Li3 V4 Fe1 O12\n1.0\n5.357222 0.070817 1.590462\n-1.579238 6.233097 -1.489692\n-0.021192 0.070764 6.600048\nLi V Fe O\n3 4 1 12\ndirect\n0.749979 0.088279 0.088286 Li\n0.249996 0.288751 0.288753 Li\n0.750019 0.720656 0.720645 Li\n0.722659 0.180376 0.623707 V\n0.777342 0.623704 0.180372 V\n0.209644 0.388490 0.826162 V\n0.290352 0.826163 0.388495 V\n0.250000 0.931936 0.931936 Fe\n0.443219 0.590554 0.301693 O\n0.056785 0.301693 0.590557 O\n0.949711 0.670181 0.378582 O\n0.550293 0.378591 0.670183 O\n0.308469 0.000006 0.213579 O\n0.881006 0.813091 0.008778 O\n0.825395 0.389529 0.018808 O\n0.674604 0.018816 0.389535 O\n0.294693 0.656012 0.910836 O\n0.618990 0.008768 0.813082 O\n0.191547 0.213587 0.000004 O\n0.205295 0.910823 0.656014 O\n",
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"structure_string": "Ho4 Fe4 O12\n1.0\n5.094693 -0.000000 0.000000\n0.000000 5.534375 0.000000\n-0.000000 -0.000000 7.338639\nHo Fe O\n4 4 12\ndirect\n0.023465 0.922804 0.750000 Ho\n0.523465 0.577194 0.250000 Ho\n0.476535 0.422805 0.750000 Ho\n0.976534 0.077195 0.250000 Ho\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.603279 0.030058 0.750000 O\n0.103280 0.469942 0.250000 O\n0.687815 0.303318 0.050878 O\n0.187815 0.196681 0.949122 O\n0.812184 0.803318 0.449122 O\n0.187815 0.196681 0.550878 O\n0.312184 0.696681 0.949122 O\n0.812184 0.803318 0.050878 O\n0.396720 0.969941 0.250000 O\n0.687815 0.303318 0.449122 O\n0.312184 0.696681 0.550878 O\n0.896720 0.530057 0.750000 O\n",
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"created_at": "2022-09-04T14:38:44.388197Z",
"updated_at": "2022-09-04T14:38:44.388214Z",
"structure_string": "Ca4 Mn4 O10\n1.0\n3.803073 -0.000000 0.000000\n0.000000 5.400960 0.000000\n-0.000000 -0.000000 10.185382\nCa Mn O\n4 4 10\ndirect\n0.500000 0.689283 0.867335 Ca\n0.500000 0.310717 0.132665 Ca\n0.500000 0.189283 0.632665 Ca\n0.500000 0.810717 0.367335 Ca\n-0.000000 0.716691 0.619163 Mn\n-0.000000 0.283309 0.380837 Mn\n-0.000000 0.783309 0.119163 Mn\n-0.000000 0.216691 0.880837 Mn\n0.500000 0.706493 0.601487 O\n-0.000000 0.417360 0.714518 O\n0.500000 0.206493 0.898513 O\n0.500000 0.793507 0.101487 O\n0.000000 0.000000 0.500000 O\n-0.000000 0.082640 0.214518 O\n-0.000000 0.582641 0.285482 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.917360 0.785482 O\n0.500000 0.293507 0.398513 O\n",
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{
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"structure_string": "Ca4 Cr4 O12\n1.0\n5.277239 0.000020 -0.000012\n-0.000021 5.352970 -0.000028\n0.000007 0.000037 7.483744\nCa Cr O\n4 4 12\ndirect\n0.991643 0.042138 0.249999 Ca\n0.491640 0.457861 0.750000 Ca\n0.508357 0.542143 0.249999 Ca\n0.008361 0.957857 0.750000 Ca\n0.500005 -0.000001 -0.000000 Cr\n-0.000004 0.500001 -0.000001 Cr\n0.000003 0.500004 0.500002 Cr\n0.499997 -0.000005 0.500001 Cr\n0.208867 0.209790 0.962074 O\n0.708866 0.290212 0.037926 O\n0.291135 0.709789 0.962074 O\n0.791136 0.790212 0.037926 O\n0.208865 0.209790 0.537925 O\n0.427386 0.985954 0.249999 O\n0.072615 0.485953 0.249999 O\n0.572617 0.014049 0.749999 O\n0.291134 0.709789 0.537925 O\n0.927384 0.514046 0.750000 O\n0.708865 0.290212 0.462074 O\n0.791134 0.790212 0.462074 O\n",
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"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 4.4008934391240215,
"density_atomic": 0.09460400011038639,
"volume": 211.407551231063,
"volume_molar": 6.365630156201863,
"formula_full": "Ca4 Cr4 O12",
"formula_reduced": "CaCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.9337856639999995,
"spacegroup": 62
}
]
}