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{
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"structure_string": "Na24 B52 O90\n1.0\n9.300867 -0.000700 -2.538331\n-0.860582 10.236786 -3.152030\n0.008815 0.008064 18.349756\nNa B O\n24 52 90\ndirect\n0.389472 0.310578 0.908351 Na\n0.718777 0.321984 0.753585 Na\n0.587991 0.836568 0.407060 Na\n0.305838 0.197279 0.398925 Na\n0.035758 0.823828 0.753610 Na\n0.814897 0.332217 0.405925 Na\n0.695842 0.798363 0.600509 Na\n0.038762 0.224542 0.913407 Na\n0.506698 0.298079 0.257123 Na\n0.964922 0.314848 0.090264 Na\n0.496419 0.041569 0.745029 Na\n0.482077 0.899325 0.089846 Na\n0.282043 0.569163 0.246239 Na\n0.092823 0.698300 0.398365 Na\n0.518311 0.808572 0.910265 Na\n0.747558 0.798148 0.253922 Na\n0.876449 0.719669 0.909070 Na\n0.905071 0.299497 0.602296 Na\n0.248169 0.546329 0.745563 Na\n0.966223 0.068747 0.246039 Na\n0.410341 0.430225 0.592780 Na\n0.186276 0.926859 0.593333 Na\n0.611187 0.397606 0.088931 Na\n0.124256 0.814021 0.089381 Na\n0.922044 0.015987 0.047649 B\n0.603117 0.231456 0.540152 B\n0.792089 0.854642 0.087063 B\n0.567204 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O\n0.847042 0.343487 0.956874 O\n0.164698 0.318055 0.716315 O\n0.341887 0.252749 0.646143 O\n0.161751 0.213921 0.817744 O\n0.050931 0.418387 0.820094 O\n0.265142 0.284555 0.141837 O\n",
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"elements": [
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"volume": 1747.5703869593517,
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"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
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"energy": -1280.21344714,
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"updated_at": "2021-11-28T01:34:36.805000Z",
"spacegroup": 1
},
{
"id": "mp-657344",
"created_at": "2022-09-04T14:46:12.464484Z",
"structure_string": "Na24 B52 O90\n1.0\n9.640269 0.000000 0.000000\n0.010733 -10.747420 0.000000\n-4.818835 5.347680 -16.855770\nNa B O\n24 52 90\ndirect\n0.478571 0.686758 0.089359 Na\n0.965043 0.676412 0.248787 Na\n0.181201 0.164761 0.592903 Na\n0.905490 0.803901 0.601399 Na\n0.282561 0.173866 0.248119 Na\n0.412706 0.664615 0.594697 Na\n0.098095 0.201255 0.399845 Na\n0.125304 0.774903 0.089236 Na\n0.247315 0.698156 0.744727 Na\n0.874347 0.690664 0.911644 Na\n0.752841 0.955837 0.254400 Na\n0.389243 0.097560 0.910829 Na\n0.031102 0.426111 0.752415 Na\n0.693349 0.302239 0.599029 Na\n0.611876 0.190843 0.089150 Na\n0.493555 0.200182 0.744498 Na\n0.961927 0.275976 0.088951 Na\n0.306976 0.702209 0.399989 Na\n0.502284 0.454079 0.253226 Na\n0.715642 0.928778 0.752503 Na\n0.814192 0.574398 0.406115 Na\n0.590224 0.073106 0.407722 Na\n0.517285 0.598383 0.909155 Na\n0.036631 0.185358 0.910999 Na\n0.873358 0.985410 0.952814 B\n0.064315 0.770971 0.459828 B\n0.702484 0.144681 0.911579 B\n0.258559 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O\n0.892382 0.655382 0.044226 O\n0.449295 0.678761 0.283238 O\n0.696207 0.746474 0.355045 O\n0.345582 0.784496 0.182096 O\n0.228923 0.581375 0.178371 O\n0.121171 0.716428 0.859350 O\n",
"nsites": 166,
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"elements": [
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],
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"density": 2.428322324906922,
"density_atomic": 0.0950530633608575,
"volume": 1746.392952847832,
"volume_molar": 6.335556737543185,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.20044748,
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"updated_at": "2021-11-28T01:37:23.246000Z",
"spacegroup": 9
},
{
"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
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{
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{
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O\n0.660534 0.892175 0.234997 O\n0.839466 0.892175 0.734997 O\n0.339466 0.107825 0.765003 O\n0.888230 0.427450 0.211013 O\n0.388230 0.572550 0.288987 O\n0.111770 0.572550 0.788987 O\n0.611770 0.427450 0.711013 O\n0.880285 0.069434 0.289591 O\n0.380285 0.930566 0.210409 O\n0.119715 0.930566 0.710409 O\n0.619715 0.069434 0.789591 O\n0.845029 0.670871 0.182131 O\n0.345029 0.329129 0.317869 O\n0.154971 0.329129 0.817869 O\n0.654971 0.670871 0.682131 O\n0.830699 0.823848 0.316361 O\n0.330699 0.176152 0.183639 O\n0.169301 0.176152 0.683639 O\n0.669301 0.823848 0.816361 O\n0.052083 0.514407 0.143506 O\n0.552083 0.485593 0.356494 O\n0.947917 0.485593 0.856494 O\n0.447917 0.514407 0.643506 O\n0.046627 0.973098 0.354754 O\n0.546627 0.026902 0.145246 O\n0.953373 0.026902 0.645246 O\n0.453373 0.973098 0.854754 O\n0.757920 0.453662 0.134472 O\n0.257920 0.546338 0.365528 O\n0.242080 0.546338 0.865528 O\n0.742080 0.453662 0.634472 O\n0.754152 0.039180 0.366084 O\n0.254152 0.960820 0.133916 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O\n0.406426 0.296772 0.002808 O\n0.323360 0.901230 0.494096 O\n0.823360 0.098770 0.005904 O\n0.676640 0.098770 0.505904 O\n0.176640 0.901230 0.994096 O\n0.824859 0.403092 0.493896 O\n0.324859 0.596908 0.006104 O\n0.175141 0.596908 0.506104 O\n0.675141 0.403092 0.993896 O\n0.412011 0.695569 0.441135 O\n0.912011 0.304431 0.058865 O\n0.587989 0.304431 0.558865 O\n0.087989 0.695569 0.941135 O\n0.907596 0.198508 0.439272 O\n0.407596 0.801492 0.060728 O\n0.092404 0.801492 0.560728 O\n0.592404 0.198508 0.939272 O\n0.540175 0.926772 0.432806 O\n0.040175 0.073228 0.067194 O\n0.459825 0.073228 0.567194 O\n0.959825 0.926772 0.932806 O\n0.037997 0.428991 0.431285 O\n0.537997 0.571009 0.068715 O\n0.962003 0.571009 0.568715 O\n0.462003 0.428991 0.931285 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Fe",
"Ag",
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],
"chemical_system": "Ag-Fe-O-P",
"density": 4.557973722148303,
"density_atomic": 0.07801866594436462,
"volume": 2358.409975007917,
"volume_molar": 7.718846108307478,
"formula_full": "Fe12 Ag28 P32 O112",
"formula_reduced": "Fe3Ag7(P2O7)4",
"formula_anonymous": "A3B7C8D28",
"energy": -1279.48295848,
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"updated_at": "2021-11-28T01:34:33.579000Z",
"spacegroup": 14
},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.326079113646794,
"density_atomic": 0.08903384877524499,
"volume": 1797.069341615236,
"volume_molar": 6.763877831679673,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -1277.1640192,
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"band_gap": 0.5068000000000001,
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"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
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},
{
"id": "mp-1020144",
"created_at": "2022-09-04T14:44:16.649942Z",
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}
]
}