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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:04.413000Z",
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},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 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O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
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"elements": [
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"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
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"energy": -1010.28203955,
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"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
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"energy": -1065.68949318,
"energy_per_atom": -7.400621480416667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -940.88949318,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 155.6592772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.813000Z",
"spacegroup": 1
},
{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 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Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
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"elements": [
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"O"
],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
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"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
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"formation_energy": null,
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"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
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"total_magnetization": 0.0094786,
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"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-1201870",
"created_at": "2022-09-04T14:45:57.712565Z",
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"energy_per_atom": -7.233347155538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.33513022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3539694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.075000Z",
"spacegroup": 14
}
]
}