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{
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{
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"structure_string": "K8 I24 F128\n1.0\n14.171309 0.000000 0.000000\n0.000000 14.006269 0.000000\n0.000000 0.017831 14.022545\nK I F\n8 24 128\ndirect\n0.459330 0.985946 0.246928 K\n0.959330 0.514054 0.753072 K\n0.540670 0.014054 0.753072 K\n0.040670 0.485946 0.246928 K\n0.986453 0.981317 0.251162 K\n0.486453 0.518683 0.748838 K\n0.013547 0.018683 0.748838 K\n0.513547 0.481317 0.251162 K\n0.710875 0.543830 0.512704 I\n0.210875 0.956170 0.487296 I\n0.289125 0.456170 0.487296 I\n0.789125 0.043830 0.512704 I\n0.957463 0.712300 0.472749 I\n0.457463 0.787700 0.527251 I\n0.042537 0.287700 0.527251 I\n0.542537 0.212300 0.472749 I\n0.768458 0.768887 0.716361 I\n0.268458 0.731113 0.283639 I\n0.231542 0.231113 0.283639 I\n0.731542 0.268887 0.716361 I\n0.212778 0.722492 0.785747 I\n0.712778 0.777508 0.214253 I\n0.787222 0.277508 0.214253 I\n0.287222 0.222492 0.785747 I\n0.288138 0.525646 0.012578 I\n0.788138 0.974354 0.987422 I\n0.711862 0.474354 0.987422 I\n0.211862 0.025646 0.012578 I\n0.456652 0.776592 0.965730 I\n0.956652 0.723408 0.034270 I\n0.543348 0.223408 0.034270 I\n0.043348 0.276592 0.965730 I\n0.627765 0.545765 0.401216 F\n0.127765 0.954235 0.598784 F\n0.372235 0.454235 0.598784 F\n0.872235 0.045765 0.401216 F\n0.816216 0.543130 0.425683 F\n0.316216 0.956870 0.574317 F\n0.183784 0.456870 0.574317 F\n0.683784 0.043130 0.425683 F\n0.794673 0.500771 0.613241 F\n0.294673 0.999229 0.386759 F\n0.205327 0.499229 0.386759 F\n0.705327 0.000771 0.613241 F\n0.603643 0.504060 0.592365 F\n0.103643 0.995940 0.407635 F\n0.396357 0.495940 0.407635 F\n0.896357 0.004060 0.592365 F\n0.712522 0.412689 0.485662 F\n0.212522 0.087311 0.514338 F\n0.287478 0.587311 0.514338 F\n0.787478 0.912689 0.485662 F\n0.986813 0.606921 0.556585 F\n0.486813 0.893079 0.443415 F\n0.013187 0.393079 0.443415 F\n0.513187 0.106921 0.556585 F\n0.968556 0.797275 0.580122 F\n0.468556 0.702725 0.419878 F\n0.031444 0.202725 0.419878 F\n0.531444 0.297275 0.580122 F\n0.968513 0.823889 0.388837 F\n0.468513 0.676111 0.611163 F\n0.031487 0.176111 0.611163 F\n0.531487 0.323889 0.388837 F\n0.986667 0.629511 0.364004 F\n0.486667 0.870489 0.635996 F\n0.013333 0.370489 0.635996 F\n0.513333 0.129511 0.364004 F\n0.089594 0.725500 0.473489 F\n0.589594 0.774500 0.526511 F\n0.910406 0.274500 0.526511 F\n0.410406 0.225500 0.473489 F\n0.875163 0.685331 0.736120 F\n0.375163 0.814669 0.263880 F\n0.124837 0.314669 0.263880 F\n0.624837 0.185331 0.736120 F\n0.687199 0.657933 0.714532 F\n0.187199 0.842067 0.285468 F\n0.312801 0.342067 0.285468 F\n0.812801 0.157933 0.714532 F\n0.655874 0.844616 0.739075 F\n0.155874 0.655384 0.260925 F\n0.344126 0.155384 0.260925 F\n0.844126 0.344616 0.739075 F\n0.847801 0.875179 0.759313 F\n0.347801 0.624821 0.240687 F\n0.152199 0.124821 0.240687 F\n0.652199 0.375179 0.759313 F\n0.757894 0.750770 0.848339 F\n0.257894 0.749230 0.151661 F\n0.242106 0.249230 0.151661 F\n0.742106 0.250770 0.848339 F\n0.305570 0.629986 0.744670 F\n0.805570 0.870014 0.255330 F\n0.694430 0.370014 0.255330 F\n0.194430 0.129986 0.744670 F\n0.310494 0.818860 0.789922 F\n0.810494 0.681140 0.210078 F\n0.689506 0.181140 0.210078 F\n0.189506 0.318860 0.789922 F\n0.119627 0.824943 0.787021 F\n0.619627 0.675057 0.212979 F\n0.880373 0.175057 0.212979 F\n0.380373 0.324943 0.787021 F\n0.114835 0.634708 0.740625 F\n0.614835 0.865292 0.259375 F\n0.885165 0.365292 0.259375 F\n0.385165 0.134708 0.740625 F\n0.216928 0.753766 0.655773 F\n0.716928 0.746234 0.344227 F\n0.783072 0.246234 0.344227 F\n0.283072 0.253766 0.655773 F\n0.192461 0.509838 0.111858 F\n0.692461 0.990162 0.888142 F\n0.807539 0.490162 0.888142 F\n0.307539 0.009838 0.111858 F\n0.186534 0.538061 0.921015 F\n0.686534 0.961939 0.078985 F\n0.813466 0.461939 0.078985 F\n0.313466 0.038061 0.921015 F\n0.374628 0.501157 0.908695 F\n0.874628 0.998843 0.091305 F\n0.625372 0.498843 0.091305 F\n0.125372 0.001157 0.908695 F\n0.382635 0.470138 0.098314 F\n0.882635 0.029862 0.901686 F\n0.617365 0.529862 0.901686 F\n0.117365 0.970138 0.098314 F\n0.260716 0.395912 0.993118 F\n0.760716 0.104088 0.006882 F\n0.739284 0.604088 0.006882 F\n0.239284 0.895912 0.993118 F\n0.465885 0.662693 0.043684 F\n0.965885 0.837307 0.956316 F\n0.534115 0.337307 0.956316 F\n0.034115 0.162693 0.043684 F\n0.489725 0.701614 0.854750 F\n0.989725 0.798386 0.145250 F\n0.510275 0.298386 0.145250 F\n0.010275 0.201614 0.854750 F\n0.487340 0.892560 0.892899 F\n0.987340 0.607440 0.107101 F\n0.512660 0.107440 0.107101 F\n0.012660 0.392560 0.892899 F\n0.464165 0.851809 0.083120 F\n0.964165 0.648191 0.916880 F\n0.535835 0.148191 0.916880 F\n0.035835 0.351809 0.083120 F\n0.587995 0.774639 0.982678 F\n0.087995 0.725361 0.017322 F\n0.412005 0.225361 0.017322 F\n0.912005 0.274639 0.982678 F\n0.797003 0.695040 0.552603 F\n0.297003 0.804960 0.447397 F\n0.202997 0.304960 0.447397 F\n0.702997 0.195040 0.552603 F\n0.304662 0.689741 0.940741 F\n0.804662 0.810259 0.059259 F\n0.695338 0.310259 0.059259 F\n0.195338 0.189741 0.940741 F\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "F-I-K",
"density": 3.454538891929107,
"density_atomic": 0.05748581719437504,
"volume": 2783.295216261724,
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"formula_full": "K8 I24 F128",
"formula_reduced": "KI3F16",
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"energy": -626.8357636,
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"updated_at": "2021-11-28T01:34:51.031000Z",
"spacegroup": 14
},
{
"id": "mp-1247687",
"created_at": "2022-09-04T14:40:21.269830Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O96\n1.0\n10.878923 0.000669 -0.001063\n0.000937 15.249154 -0.001403\n-0.001048 -0.000987 10.745165\nSr Ca Ti Mn O\n4 28 8 24 96\ndirect\n0.011405 0.124637 0.498268 Sr\n0.485948 0.376561 0.002358 Sr\n0.235183 0.377549 0.247140 Sr\n0.268109 0.124370 0.253307 Sr\n0.017251 0.124636 0.995589 Ca\n0.023136 0.625193 0.496490 Ca\n0.022967 0.625249 0.996805 Ca\n0.523612 0.124709 0.495499 Ca\n0.524452 0.124937 0.995302 Ca\n0.523258 0.625278 0.495205 Ca\n0.523010 0.625177 0.995663 Ca\n0.480335 0.376561 0.505504 Ca\n0.479187 0.873487 0.005077 Ca\n0.479545 0.873283 0.504772 Ca\n0.976902 0.377065 0.004264 Ca\n0.975999 0.376969 0.504270 Ca\n0.976220 0.872823 0.004435 Ca\n0.976657 0.873019 0.503847 Ca\n0.228573 0.377946 0.744405 Ca\n0.228977 0.872108 0.246016 Ca\n0.228743 0.871977 0.745567 Ca\n0.728655 0.374856 0.246753 Ca\n0.727092 0.374882 0.745150 Ca\n0.727210 0.875070 0.245682 Ca\n0.726758 0.875106 0.745296 Ca\n0.275191 0.124470 0.755259 Ca\n0.273376 0.625375 0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
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"band_gap": 0.3421000000000003,
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"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
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{
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{
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Zn\n0.632602 0.613454 0.820162 Zn\n0.129912 0.103682 0.687964 Zn\n0.391332 0.862691 0.429122 Zn\n0.632602 0.886546 0.179838 Zn\n0.755267 0.998681 0.752471 As\n0.250000 0.750000 0.624586 As\n0.500590 0.750000 0.000000 As\n0.001185 0.004536 0.625437 As\n0.495464 0.001185 0.125437 As\n0.997368 0.250000 0.500000 As\n0.998681 0.744733 0.252471 As\n0.498681 0.255267 0.252471 As\n0.250000 0.250000 0.625209 As\n0.750000 0.999410 0.500000 As\n0.244733 0.001319 0.247529 As\n0.497368 0.750000 0.500000 As\n0.000590 0.250000 0.000000 As\n0.995464 0.501185 0.874563 As\n0.250000 0.997368 0.000000 As\n0.750000 0.250000 0.624586 As\n0.250000 0.499410 0.500000 As\n0.498815 0.004536 0.374563 As\n0.744733 0.501319 0.752471 As\n0.998681 0.755267 0.747529 As\n0.995464 0.998815 0.125437 As\n0.255267 0.001319 0.752471 As\n0.002632 0.750000 0.500000 As\n0.498815 0.495464 0.625437 As\n0.750000 0.750000 0.625209 As\n0.250000 0.502632 0.000000 As\n0.999410 0.750000 0.000000 As\n0.250000 0.250000 0.874791 As\n0.250000 0.000590 0.500000 As\n0.750000 0.750000 0.374791 As\n0.244733 0.498681 0.752471 As\n0.750000 0.497368 0.000000 As\n0.750000 0.500590 0.500000 As\n0.001185 0.495464 0.374563 As\n0.004536 0.001185 0.874563 As\n0.750000 0.750000 0.874791 As\n0.001319 0.244733 0.252471 As\n0.998815 0.995464 0.374563 As\n0.501319 0.755267 0.252471 As\n0.750000 0.250000 0.375414 As\n0.250000 0.750000 0.375414 As\n0.495464 0.498815 0.874563 As\n0.504536 0.501185 0.125437 As\n0.998815 0.504536 0.625437 As\n0.504536 0.998815 0.874563 As\n0.255267 0.498681 0.247529 As\n0.250000 0.750000 0.875414 As\n0.744733 0.998681 0.247529 As\n0.501319 0.744733 0.747529 As\n0.750000 0.250000 0.124586 As\n0.750000 0.250000 0.875414 As\n0.501185 0.995464 0.625437 As\n0.498681 0.244733 0.747529 As\n0.004536 0.498815 0.125437 As\n0.750000 0.002632 0.000000 As\n0.750000 0.750000 0.125209 As\n0.250000 0.250000 0.125209 As\n0.001319 0.255267 0.747529 As\n0.501185 0.504536 0.374563 As\n0.499410 0.250000 0.000000 As\n0.755267 0.501319 0.247529 As\n0.250000 0.750000 0.124586 As\n0.250000 0.250000 0.374791 As\n0.502632 0.250000 0.500000 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.42354724097907,
"density_atomic": 0.04718893004218893,
"volume": 3390.625722112223,
"volume_molar": 12.761765851897783,
"formula_full": "Zn96 As64",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -442.80280801,
"energy_per_atom": -2.7675175500624998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.80280801,
"band_gap": 0.1646999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 133
},
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
"structure_string": "Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 Si\n0.828453 0.343034 0.924174 Si\n0.328453 0.156966 0.924174 Si\n0.828453 0.843034 0.575826 Si\n0.671547 0.343034 0.424174 Si\n0.171547 0.656966 0.075826 Si\n0.025569 0.660265 0.639013 O\n0.525569 0.339735 0.860987 O\n0.974431 0.839735 0.139013 O\n0.474431 0.160265 0.360987 O\n0.974431 0.339735 0.360987 O\n0.474431 0.660265 0.139013 O\n0.025569 0.160265 0.860987 O\n0.525569 0.839735 0.639013 O\n0.413789 0.907580 0.503450 O\n0.913789 0.092420 0.996550 O\n0.586211 0.592420 0.003450 O\n0.086211 0.407580 0.496550 O\n0.586211 0.092420 0.496550 O\n0.086211 0.907580 0.003450 O\n0.413789 0.407580 0.996550 O\n0.913789 0.592420 0.503450 O\n0.115110 0.986221 0.835499 O\n0.615110 0.013779 0.664501 O\n0.884890 0.513779 0.335499 O\n0.384890 0.486221 0.164501 O\n0.884890 0.013779 0.164501 O\n0.384890 0.986221 0.335499 O\n0.115110 0.486221 0.664501 O\n0.615110 0.513779 0.835499 O\n0.765287 0.113276 0.579907 O\n0.265287 0.886724 0.920093 O\n0.234713 0.386724 0.079907 O\n0.734713 0.613276 0.420093 O\n0.234713 0.886724 0.420093 O\n0.734713 0.113276 0.079907 O\n0.765287 0.613276 0.920093 O\n0.265287 0.386724 0.579907 O\n0.841650 0.866871 0.275903 O\n0.341650 0.133129 0.224097 O\n0.158350 0.633129 0.775903 O\n0.658350 0.366871 0.724097 O\n0.158350 0.133129 0.724097 O\n0.658350 0.866871 0.775903 O\n0.841650 0.366871 0.224097 O\n0.341650 0.633129 0.275903 O\n0.152824 0.266668 0.384208 O\n0.652824 0.733332 0.115792 O\n0.847176 0.233332 0.884208 O\n0.347176 0.766668 0.615792 O\n0.847176 0.733332 0.615792 O\n0.347176 0.266668 0.884208 O\n0.152824 0.766668 0.115792 O\n0.652824 0.233332 0.384208 O\n0.515487 0.148488 0.125972 O\n0.015487 0.851512 0.374028 O\n0.484513 0.351512 0.625973 O\n0.984513 0.648488 0.874027 O\n0.484513 0.851512 0.874027 O\n0.984513 0.148488 0.625973 O\n0.515487 0.648488 0.374028 O\n0.015487 0.351512 0.125972 O\n0.837190 0.345721 0.041743 O\n0.337190 0.654279 0.458257 O\n0.162810 0.154279 0.541743 O\n0.662810 0.845721 0.958257 O\n0.162810 0.654279 0.958257 O\n0.662810 0.345721 0.541743 O\n0.837190 0.845721 0.458257 O\n0.337190 0.154279 0.041743 O\n0.602245 0.418096 0.370229 O\n0.102245 0.581904 0.129771 O\n0.397755 0.081904 0.870229 O\n0.897755 0.918096 0.629771 O\n0.397755 0.581904 0.629771 O\n0.897755 0.418096 0.870229 O\n0.602245 0.918096 0.129771 O\n0.102245 0.081904 0.370229 O\n0.291215 0.639226 0.090291 O\n0.791215 0.360774 0.409709 O\n0.708785 0.860774 0.590291 O\n0.208785 0.139226 0.909709 O\n0.708785 0.360774 0.909709 O\n0.208785 0.639226 0.590291 O\n0.291215 0.139226 0.409709 O\n0.791215 0.860774 0.090291 O\n0.362203 0.444561 0.814272 O\n0.862203 0.555439 0.685728 O\n0.637797 0.055439 0.314272 O\n0.137797 0.944561 0.185728 O\n0.637797 0.555439 0.185728 O\n0.137797 0.444561 0.314272 O\n0.362203 0.944561 0.685728 O\n0.862203 0.055439 0.814272 O\n0.601655 0.698960 0.846809 O\n0.101655 0.301040 0.653191 O\n0.398345 0.801040 0.346809 O\n0.898345 0.198960 0.153191 O\n0.398345 0.301040 0.153191 O\n0.898345 0.698960 0.346809 O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
"energy_per_atom": -7.8956089554375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.00143287,
"band_gap": 3.1643,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9999983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
"id": "mp-1199287",
"created_at": "2022-09-04T14:47:39.014638Z",
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"elements": [
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"formula_full": "B36 H100 C16 N4 Cl4",
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"updated_at": "2021-11-28T01:38:16.159000Z",
"spacegroup": 14
},
{
"id": "mp-1198112",
"created_at": "2022-09-04T14:45:17.846747Z",
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"updated_at": "2021-11-28T01:36:54.875000Z",
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}
]
}