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{
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{
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{
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{
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"structure_string": "Ba6 Na2 Ta2 O12\n1.0\n5.031313 -5.201206 0.000000\n5.031313 5.201206 0.000000\n-0.345524 0.000000 7.228227\nBa Na Ta O\n6 2 2 12\ndirect\n0.899074 0.250000 0.600926 Ba\n0.600926 0.899074 0.250000 Ba\n0.750000 0.399074 0.100926 Ba\n0.100926 0.750000 0.399074 Ba\n0.399074 0.100926 0.750000 Ba\n0.250000 0.600926 0.899074 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.550571 0.234064 0.422795 O\n0.422795 0.550571 0.234064 O\n0.234064 0.422795 0.550571 O\n0.949429 0.077205 0.265936 O\n0.265936 0.949429 0.077205 O\n0.077205 0.265936 0.949429 O\n0.449429 0.765936 0.577205 O\n0.577205 0.449429 0.765936 O\n0.765936 0.577205 0.449429 O\n0.050571 0.922795 0.734064 O\n0.922795 0.734064 0.050571 O\n0.734064 0.050571 0.922795 O\n",
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{
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"created_at": "2022-09-04T14:42:06.069515Z",
"structure_string": "Al1 Fe4\n1.0\n-1.491910 -1.442960 1.442960\n-1.491910 1.442960 -1.442960\n-1.491910 -6.941600 -6.941600\nAl Fe\n1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.399495 0.399495 0.201010 Fe\n0.800227 0.800227 0.399546 Fe\n0.199773 0.199773 0.600454 Fe\n0.600505 0.600505 0.798990 Fe\n",
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{
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"structure_string": "Nd2 Mo8 O45\n1.0\n9.473382 0.000000 0.000000\n-0.272835 10.784642 0.000000\n-3.188702 -1.623187 10.185353\nNd Mo O\n2 8 45\ndirect\n0.399377 0.792734 0.272218 Nd\n0.600623 0.207266 0.727782 Nd\n0.057071 0.552937 0.253519 Mo\n0.942929 0.447063 0.746481 Mo\n0.827086 0.414177 0.406647 Mo\n0.172914 0.585823 0.593353 Mo\n0.827249 0.734969 0.352249 Mo\n0.172751 0.265031 0.647751 Mo\n0.343366 0.356809 0.443174 Mo\n0.656634 0.643191 0.556826 Mo\n0.644692 0.778274 0.265015 O\n0.355308 0.221726 0.734985 O\n0.995207 0.378658 0.553020 O\n0.004793 0.621342 0.446980 O\n0.206645 0.494598 0.404419 O\n0.793355 0.505402 0.595581 O\n0.878223 0.636948 0.205350 O\n0.121777 0.363052 0.794650 O\n0.500000 0.500000 0.500000 O\n0.796240 0.756566 0.528871 O\n0.203760 0.243434 0.471129 O\n0.185390 0.686358 0.263402 O\n0.814610 0.313642 0.736598 O\n0.709550 0.548611 0.361459 O\n0.290450 0.451389 0.638541 O\n0.068319 0.456144 0.117596 O\n0.931681 0.543856 0.882404 O\n0.665429 0.699242 0.715790 O\n0.334571 0.300758 0.284210 O\n0.496490 0.716853 0.454284 O\n0.503510 0.283147 0.545716 O\n0.917614 0.400874 0.280128 O\n0.082386 0.599126 0.719872 O\n0.706034 0.283397 0.365959 O\n0.293966 0.716603 0.634041 O\n0.940056 0.867880 0.374447 O\n0.059944 0.132120 0.625553 O\n0.595200 0.127392 0.009721 O\n0.404800 0.872608 0.990279 O\n0.217643 0.957631 0.282475 O\n0.782357 0.042369 0.717525 O\n0.410014 0.519721 0.080361 O\n0.589986 0.480279 0.919639 O\n0.502127 0.006676 0.443275 O\n0.497873 0.993324 0.556725 O\n0.325092 0.618144 0.083412 O\n0.674908 0.381856 0.916588 O\n0.658480 0.585460 0.971242 O\n0.341520 0.414540 0.028758 O\n0.852308 0.963951 0.798880 O\n0.147692 0.036049 0.201120 O\n0.673979 0.104102 0.115487 O\n0.326021 0.895898 0.884513 O\n0.047485 0.094514 0.233891 O\n0.952515 0.905486 0.766109 O\n",
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{
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"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.280895 0.000000 0.000000\n-0.049212 9.109150 0.000000\n-2.407281 -4.301881 10.469997\nLi Mn B O\n6 8 8 24\ndirect\n0.965839 0.958000 0.088837 Li\n0.734693 0.737251 0.334888 Li\n0.520989 0.494728 0.828674 Li\n0.228537 0.249292 0.338896 Li\n0.211764 0.230397 0.598241 Li\n0.020726 0.986321 0.830442 Li\n0.981372 0.637305 0.117765 Mn\n0.762967 0.421851 0.375186 Mn\n0.717384 0.047696 0.619554 Mn\n0.453669 0.155719 0.106956 Mn\n0.531066 0.848525 0.866945 Mn\n0.255630 0.930239 0.364558 Mn\n0.232845 0.575817 0.616512 Mn\n0.024907 0.343570 0.869580 Mn\n0.957434 0.309787 0.133978 B\n0.769702 0.107434 0.391966 B\n0.728700 0.385071 0.615080 B\n0.489795 0.833638 0.132662 B\n0.511524 0.178229 0.854517 B\n0.266914 0.593280 0.369347 B\n0.244479 0.910334 0.628878 B\n0.033412 0.687414 0.875227 B\n0.996005 0.919112 0.646119 O\n0.738828 0.347322 0.190132 O\n0.882556 0.280242 0.654074 O\n0.842006 0.475427 0.559758 O\n0.645471 0.728954 0.162561 O\n0.576664 0.930741 0.076299 O\n0.934178 0.832904 0.894234 O\n0.906925 0.575624 0.905667 O\n0.672417 0.989269 0.430162 O\n0.595224 0.202654 0.352753 O\n0.743938 0.131940 0.809830 O\n0.525284 0.593491 0.370482 O\n0.481461 0.403438 0.633961 O\n0.241536 0.849828 0.162056 O\n0.399276 0.804143 0.660403 O\n0.338025 0.018281 0.582938 O\n0.092958 0.185765 0.147671 O\n0.403136 0.309998 0.848412 O\n0.401523 0.081740 0.903985 O\n0.019591 0.394027 0.065763 O\n0.152402 0.480030 0.404496 O\n0.111520 0.700810 0.336175 O\n0.258270 0.652072 0.827781 O\n0.029113 0.122944 0.394944 O\n",
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"B",
"O"
],
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"density": 3.1374912424100097,
"density_atomic": 0.0913326141423692,
"volume": 503.6536009830534,
"volume_molar": 6.5936366943496125,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
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"updated_at": "2021-11-28T01:35:34.448000Z",
"spacegroup": 1
},
{
"id": "mp-10620",
"created_at": "2022-09-04T14:42:05.067339Z",
"structure_string": "Li4 Pr4 O8\n1.0\n6.174851 0.000000 0.000000\n0.000000 5.850405 0.000000\n0.000000 1.260642 5.727152\nLi Pr O\n4 4 8\ndirect\n0.359817 0.334180 0.686946 Li\n0.640183 0.665820 0.313054 Li\n0.140183 0.334180 0.186946 Li\n0.859817 0.665820 0.813054 Li\n0.571000 0.201752 0.197612 Pr\n0.071000 0.798248 0.302388 Pr\n0.429000 0.798248 0.802388 Pr\n0.929000 0.201752 0.697612 Pr\n0.738612 0.911329 0.516311 O\n0.761388 0.911329 0.016311 O\n0.238612 0.088671 0.983689 O\n0.261388 0.088671 0.483689 O\n0.866958 0.427201 0.298417 O\n0.366958 0.572799 0.201583 O\n0.133042 0.572799 0.701583 O\n0.633042 0.427201 0.798417 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Pr",
"O"
],
"chemical_system": "Li-O-Pr",
"density": 5.7738068266430815,
"density_atomic": 0.0773337124170725,
"volume": 206.89553753361224,
"volume_molar": 7.787212810270476,
"formula_full": "Li4 Pr4 O8",
"formula_reduced": "LiPrO2",
"formula_anonymous": "ABC2",
"energy": -115.91531116,
"energy_per_atom": -7.2447069475,
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"updated_at": "2021-11-28T01:35:35.943000Z",
"spacegroup": 14
},
{
"id": "mp-1208012",
"created_at": "2022-09-04T14:42:05.236234Z",
"structure_string": "Tm16 Cd4 Ir4\n1.0\n0.000000 6.737536 6.737536\n6.737536 0.000000 6.737536\n6.737536 6.737536 0.000000\nTm Cd Ir\n16 4 4\ndirect\n0.598881 0.598881 0.598881 Tm\n0.598881 0.598881 0.203358 Tm\n0.598881 0.203358 0.598881 Tm\n0.203358 0.598881 0.598881 Tm\n0.060499 0.439501 0.439501 Tm\n0.439501 0.060499 0.060499 Tm\n0.439501 0.060499 0.439501 Tm\n0.060499 0.439501 0.060499 Tm\n0.439501 0.439501 0.060499 Tm\n0.060499 0.060499 0.439501 Tm\n0.187529 0.812471 0.812471 Tm\n0.812471 0.187529 0.187529 Tm\n0.812471 0.187529 0.812471 Tm\n0.187529 0.812471 0.187529 Tm\n0.812471 0.812471 0.187529 Tm\n0.187529 0.187529 0.812471 Tm\n0.831566 0.831566 0.831566 Cd\n0.831566 0.831566 0.505301 Cd\n0.831566 0.505301 0.831566 Cd\n0.505301 0.831566 0.831566 Cd\n0.391875 0.391875 0.391875 Ir\n0.391875 0.391875 0.824374 Ir\n0.391875 0.824374 0.391875 Ir\n0.824374 0.391875 0.391875 Ir\n",
"nsites": 24,
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"elements": [
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"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Tm",
"density": 10.64543773707367,
"density_atomic": 0.03923538783375461,
"volume": 611.692691854891,
"volume_molar": 15.348747884222746,
"formula_full": "Tm16 Cd4 Ir4",
"formula_reduced": "Tm4CdIr",
"formula_anonymous": "ABC4",
"energy": -123.70381863,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:32.540000Z",
"spacegroup": 216
},
{
"id": "mp-1075976",
"created_at": "2022-09-04T14:42:05.060822Z",
"structure_string": "Sr5 Ca3 Ti1 Mn7 O24\n1.0\n5.459860 5.460837 0.000000\n-5.459860 5.460837 0.000000\n0.000000 0.001501 7.718672\nSr Ca Ti Mn O\n5 3 1 7 24\ndirect\n0.248653 0.751366 0.751516 Sr\n0.751397 0.751397 0.751530 Sr\n0.248652 0.248652 0.751359 Sr\n0.751366 0.248653 0.751516 Sr\n0.248468 0.248468 0.248563 Sr\n0.248013 0.751788 0.248120 Ca\n0.752023 0.752023 0.248166 Ca\n0.751788 0.248013 0.248120 Ca\n0.501043 0.501043 0.496963 Ti\n0.999587 0.500491 0.001361 Mn\n0.500584 0.500584 0.001038 Mn\n0.999685 0.500568 0.498257 Mn\n0.999529 0.999529 0.001491 Mn\n0.500491 0.999587 0.001361 Mn\n0.999569 0.999569 0.498479 Mn\n0.500568 0.999685 0.498257 Mn\n0.999734 0.749960 0.005347 O\n0.500199 0.749713 0.005401 O\n0.999723 0.749708 0.494601 O\n0.500387 0.753153 0.496017 O\n0.997417 0.250055 0.003101 O\n0.502618 0.250232 0.003112 O\n0.997405 0.250247 0.496992 O\n0.501842 0.246912 0.497382 O\n0.999740 0.500180 0.749808 O\n0.500383 0.500383 0.753069 O\n0.997446 0.502591 0.250302 O\n0.501741 0.501741 0.246789 O\n0.999738 0.999738 0.749927 O\n0.500180 0.999740 0.749808 O\n0.997460 0.997460 0.249994 O\n0.502591 0.997446 0.250302 O\n0.250232 0.502618 0.003112 O\n0.749713 0.500199 0.005401 O\n0.246912 0.501842 0.497382 O\n0.753153 0.500387 0.496017 O\n0.250055 0.997417 0.003101 O\n0.749960 0.999734 0.005347 O\n0.250247 0.997405 0.496992 O\n0.749708 0.999723 0.494601 O\n",
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"elements": [
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],
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"density": 4.959757518542873,
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"volume": 460.2706712465253,
"volume_molar": 6.92953692486565,
"formula_full": "Sr5 Ca3 Ti1 Mn7 O24",
"formula_reduced": "Sr5Ca3TiMn7O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -308.45513208,
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"updated_at": "2021-11-28T01:35:33.020000Z",
"spacegroup": 8
}
]
}