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{
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"results": [
{
"id": "mp-1204868",
"created_at": "2022-09-04T14:47:26.903879Z",
"structure_string": "Na2 Ca2 Mn4 P6 H4 O24\n1.0\n6.287384 6.333111 0.000000\n-6.287384 6.333111 0.000000\n0.000000 2.904121 6.139441\nNa Ca Mn P H O\n2 2 4 6 4 24\ndirect\n0.955322 0.044678 0.750000 Na\n0.044678 0.955322 0.250000 Na\n0.287367 0.712633 0.750000 Ca\n0.712633 0.287367 0.250000 Ca\n0.381079 0.054809 0.860715 Mn\n0.945191 0.618921 0.639285 Mn\n0.618921 0.945191 0.139285 Mn\n0.054809 0.381079 0.360715 Mn\n0.689248 0.310752 0.750000 P\n0.310752 0.689248 0.250000 P\n0.682041 0.890973 0.614969 P\n0.109027 0.317959 0.885031 P\n0.317959 0.109027 0.385031 P\n0.890973 0.682041 0.114969 P\n0.373287 0.373193 0.802762 H\n0.626807 0.626713 0.697238 H\n0.626713 0.626807 0.197238 H\n0.373193 0.373287 0.302762 H\n0.283198 0.806633 0.043732 O\n0.193367 0.716802 0.456268 O\n0.716802 0.193367 0.956268 O\n0.806633 0.283198 0.543732 O\n0.518734 0.284917 0.741175 O\n0.715083 0.481266 0.758825 O\n0.481266 0.715083 0.258825 O\n0.284917 0.518734 0.241175 O\n0.327904 0.990890 0.598488 O\n0.009110 0.672096 0.901512 O\n0.672096 0.009110 0.401512 O\n0.990890 0.327904 0.098488 O\n0.268437 0.425536 0.841140 O\n0.574464 0.731563 0.658860 O\n0.731563 0.574464 0.158860 O\n0.425536 0.268437 0.341140 O\n0.611669 0.953515 0.807511 O\n0.046485 0.388331 0.692489 O\n0.388331 0.046485 0.192489 O\n0.953515 0.611669 0.307511 O\n0.151349 0.147958 0.904432 O\n0.852042 0.848651 0.595568 O\n0.848651 0.852042 0.095568 O\n0.147958 0.151349 0.404432 O\n",
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"density_atomic": 0.08590202051852713,
"volume": 488.92912816808007,
"volume_molar": 7.01047626545776,
"formula_full": "Na2 Ca2 Mn4 P6 H4 O24",
"formula_reduced": "NaCaMn2P3(HO6)2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -316.09778955,
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"updated_at": "2021-11-28T01:38:08.128000Z",
"spacegroup": 15
},
{
"id": "mp-766470",
"created_at": "2022-09-04T14:46:23.677737Z",
"structure_string": "Na6 Ca3 Mn1 C6 O18 F2\n1.0\n7.096526 0.000000 0.000000\n1.536844 7.916723 0.000000\n0.773385 3.941684 7.996755\nNa Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.516831 0.407076 0.344479 Na\n0.680140 0.055133 0.770949 Na\n0.183223 0.046840 0.783876 Na\n0.018342 0.752237 0.652607 Na\n0.681103 0.831612 0.218307 Na\n0.181144 0.828440 0.228922 Na\n0.030172 0.368657 0.381055 Ca\n0.845038 0.297757 0.020177 Ca\n0.346733 0.320580 0.976399 Ca\n0.534934 0.749060 0.622292 Mn\n0.994765 0.674777 0.006439 C\n0.804509 0.053179 0.390381 C\n0.307986 0.059775 0.388085 C\n0.496599 0.678845 0.987287 C\n0.799065 0.449102 0.617147 C\n0.313279 0.451365 0.609943 C\n0.974060 0.667900 0.155145 O\n0.466715 0.716651 0.113279 O\n0.228643 0.524083 0.466091 O\n0.900808 0.284511 0.654285 O\n0.388780 0.276128 0.683112 O\n0.545624 0.504022 0.010797 O\n0.803087 0.236538 0.312869 O\n0.968191 0.832184 0.874620 O\n0.304983 0.232471 0.272973 O\n0.719717 0.981061 0.534705 O\n0.204518 0.030828 0.521527 O\n0.477728 0.813877 0.834170 O\n0.890696 0.951419 0.320037 O\n0.412767 0.919427 0.369239 O\n0.043596 0.515123 0.994064 O\n0.785900 0.522806 0.722744 O\n0.319917 0.557859 0.686297 O\n0.710226 0.544858 0.475079 O\n0.136165 0.131367 0.002035 F\n0.635240 0.132010 0.998585 F\n",
"nsites": 36,
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"elements": [
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"Ca",
"Mn",
"C",
"O",
"F"
],
"chemical_system": "C-Ca-F-Mn-Na-O",
"density": 2.6285237767002636,
"density_atomic": 0.0801304279876067,
"volume": 449.26753674107306,
"volume_molar": 7.515423180981149,
"formula_full": "Na6 Ca3 Mn1 C6 O18 F2",
"formula_reduced": "Na6Ca3MnC6(O9F)2",
"formula_anonymous": "AB2C3D6E6F18",
"energy": -258.77798847,
"energy_per_atom": -7.188277457500001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.759000Z",
"spacegroup": 1
},
{
"id": "mp-1173853",
"created_at": "2022-09-04T14:44:52.468259Z",
"structure_string": "Na3 Ca2 Mg10 Si16 O44 F4\n1.0\n7.765604 -0.033698 0.937889\n1.464813 6.756377 4.200857\n-0.033087 -0.335917 18.030310\nNa Ca Mg Si O F\n3 2 10 16 44 4\ndirect\n0.485938 0.245528 0.799691 Na\n0.714137 0.650699 0.385181 Na\n0.248697 0.411010 0.521378 Na\n0.357751 0.184672 0.255833 Ca\n0.537391 0.916634 0.717437 Ca\n0.155606 0.788250 0.960789 Mg\n0.832312 0.064063 0.560592 Mg\n0.953199 0.287913 0.180628 Mg\n0.012949 0.765502 0.283317 Mg\n0.126237 0.848131 0.426509 Mg\n0.431758 0.937316 0.999620 Mg\n0.608430 0.012532 0.158073 Mg\n0.563578 0.869020 0.515511 Mg\n0.095929 0.134584 0.748308 Mg\n0.971431 0.770795 0.784679 Mg\n0.650332 0.462380 0.243918 Si\n0.716801 0.459299 0.878217 Si\n0.728708 0.431953 0.045631 Si\n0.789345 0.846639 0.954473 Si\n0.622326 0.420026 0.601205 Si\n0.753068 0.025748 0.379687 Si\n0.905028 0.614645 0.628756 Si\n0.941655 0.714778 0.141201 Si\n0.108895 0.251191 0.901966 Si\n0.120173 0.260007 0.420568 Si\n0.160354 0.997086 0.628780 Si\n0.397890 0.696002 0.308174 Si\n0.197457 0.043815 0.115130 Si\n0.325825 0.565774 0.860123 Si\n0.290227 0.662974 0.151152 Si\n0.269102 0.660534 0.623783 Si\n0.797659 0.551694 0.168543 O\n0.250570 0.234965 0.121275 O\n0.758788 0.570680 0.578520 O\n0.912674 0.861247 0.372301 O\n0.352485 0.868559 0.587413 O\n0.064851 0.133191 0.527171 O\n0.728734 0.256944 0.141327 O\n0.066688 0.030361 0.198685 O\n0.523768 0.461253 0.842608 O\n0.744350 0.681260 0.820332 O\n0.671910 0.376481 0.978778 O\n0.181946 0.163337 0.998493 O\n0.945220 0.842381 0.884474 O\n0.825986 0.809297 0.198247 O\n0.972497 0.044560 0.681976 O\n0.769868 0.237103 0.294113 O\n0.473792 0.476000 0.198844 O\n0.606509 0.221252 0.685617 O\n0.584509 0.526060 0.317684 O\n0.773821 0.797374 0.637953 O\n0.898185 0.304442 0.880760 O\n0.433107 0.260907 0.113634 O\n0.673113 0.670541 0.001112 O\n0.403695 0.903855 0.117862 O\n0.105743 0.859365 0.117337 O\n0.150882 0.119559 0.378680 O\n0.088782 0.686038 0.561936 O\n0.476314 0.891817 0.266033 O\n0.435522 0.580580 0.563002 O\n0.127604 0.756774 0.680613 O\n0.298412 0.673305 0.396206 O\n0.988853 0.410234 0.707113 O\n0.262828 0.661602 0.255984 O\n0.916871 0.812326 0.031910 O\n0.327686 0.709956 0.048046 O\n0.121133 0.523252 0.178952 O\n0.206053 0.094896 0.868887 O\n0.287580 0.799525 0.804425 O\n0.766088 0.028971 0.469274 O\n0.563092 0.968140 0.389539 O\n0.279081 0.116248 0.647591 O\n0.996489 0.472065 0.379415 O\n0.627892 0.033939 0.923400 O\n0.174127 0.470185 0.847046 O\n0.295566 0.528209 0.957553 F\n0.321538 0.270748 0.436496 F\n0.948092 0.424698 0.036090 F\n0.685621 0.348727 0.526445 F\n",
"nsites": 79,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-Na-O-Si",
"density": 2.811790942740928,
"density_atomic": 0.08249758790832494,
"volume": 957.6037554914742,
"volume_molar": 7.299777984650988,
"formula_full": "Na3 Ca2 Mg10 Si16 O44 F4",
"formula_reduced": "Na3Ca2Mg10Si16(O11F)4",
"formula_anonymous": "A2B3C4D10E16F44",
"energy": -545.45932373,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.215000Z",
"spacegroup": 1
},
{
"id": "mp-1221470",
"created_at": "2022-09-04T14:41:02.909838Z",
"structure_string": "Na2 Ca1 Mg5 Si8 O22 F2\n1.0\n5.329829 0.000000 0.000000\n2.374415 9.688586 0.000000\n1.189563 4.837688 9.113307\nNa Ca Mg Si O F\n2 1 5 8 22 2\ndirect\n0.083812 0.455961 0.023517 Na\n0.499969 0.275745 0.449866 Na\n0.500150 0.724211 0.552574 Ca\n0.500664 0.911032 0.176293 Mg\n0.500464 0.090155 0.818558 Mg\n0.999890 0.821704 0.355858 Mg\n0.999606 0.182364 0.635453 Mg\n0.000037 0.999886 0.998948 Mg\n0.707063 0.194049 0.168661 Si\n0.293648 0.637198 0.168791 Si\n0.292337 0.805727 0.832297 Si\n0.708215 0.361814 0.832104 Si\n0.201913 0.115498 0.342323 Si\n0.798399 0.541896 0.341164 Si\n0.800387 0.884508 0.659901 Si\n0.199915 0.455388 0.659129 Si\n0.921534 0.218765 0.252491 O\n0.080662 0.527753 0.253358 O\n0.087092 0.780907 0.742250 O\n0.914453 0.476110 0.743239 O\n0.704930 0.340419 0.000150 O\n0.294711 0.658987 0.000122 O\n0.277133 0.947528 0.339569 O\n0.723875 0.712554 0.339617 O\n0.729105 0.047815 0.666019 O\n0.271835 0.285774 0.666217 O\n0.414351 0.225648 0.232276 O\n0.581994 0.541082 0.235586 O\n0.578783 0.775986 0.760218 O\n0.418599 0.462767 0.762999 O\n0.203066 0.112062 0.496436 O\n0.798443 0.391876 0.496558 O\n0.796980 0.880238 0.506927 O\n0.204057 0.612971 0.507332 O\n0.783503 0.025972 0.170271 O\n0.216058 0.804326 0.169688 O\n0.217577 0.972320 0.832185 O\n0.782602 0.195665 0.831733 O\n0.288720 0.101962 0.000791 F\n0.709468 0.899375 0.000532 F\n",
"nsites": 40,
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"elements": [
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"volume_molar": 7.085011928656518,
"formula_full": "Na2 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "Na2CaMg5Si8(O11F)2",
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"energy": -298.9989875,
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"updated_at": "2021-11-28T01:35:10.979000Z",
"spacegroup": 1
},
{
"id": "mp-721039",
"created_at": "2022-09-04T14:40:07.629246Z",
"structure_string": "Na2 Ca6 Mg7 Fe1 Si16 O48\n1.0\n9.017226 9.818656 0.000000\n-9.017226 9.818656 0.000000\n0.000000 1.380012 5.147372\nNa Ca Mg Fe Si O\n2 6 7 1 16 48\ndirect\n0.849843 0.150157 0.000000 Na\n0.147639 0.852361 0.500000 Na\n0.349078 0.650922 0.000000 Ca\n0.850883 0.649373 0.499919 Ca\n0.350627 0.149117 0.500081 Ca\n0.150435 0.351058 0.996666 Ca\n0.648942 0.849565 0.003334 Ca\n0.651272 0.348728 0.500000 Ca\n0.046651 0.953349 0.000000 Mg\n0.546696 0.954361 0.500648 Mg\n0.045639 0.453304 0.499352 Mg\n0.546466 0.453534 0.000000 Mg\n0.454111 0.545889 0.500000 Mg\n0.454715 0.045591 0.000945 Mg\n0.954409 0.545285 0.999055 Mg\n0.950463 0.049537 0.500000 Fe\n0.096978 0.688392 0.195484 Si\n0.311608 0.903022 0.804516 Si\n0.096066 0.189986 0.693637 Si\n0.597023 0.689189 0.694866 Si\n0.310811 0.402977 0.305134 Si\n0.810014 0.903934 0.306363 Si\n0.598731 0.188681 0.195000 Si\n0.188884 0.598084 0.693011 Si\n0.811319 0.401269 0.805000 Si\n0.401916 0.811116 0.306989 Si\n0.187633 0.097621 0.196470 Si\n0.689977 0.595786 0.194963 Si\n0.404214 0.310023 0.805037 Si\n0.902379 0.812367 0.803530 Si\n0.690593 0.096885 0.696543 Si\n0.903115 0.309407 0.303457 Si\n0.320217 0.831281 0.093965 O\n0.053148 0.804869 0.193597 O\n0.013349 0.600744 0.277601 O\n0.317846 0.332802 0.600350 O\n0.815409 0.832067 0.600465 O\n0.399256 0.986651 0.722399 O\n0.055709 0.305889 0.707686 O\n0.558348 0.805840 0.705808 O\n0.195131 0.946852 0.806403 O\n0.015820 0.099236 0.767772 O\n0.513580 0.601812 0.777443 O\n0.168719 0.679783 0.906035 O\n0.818591 0.332169 0.098833 O\n0.398188 0.486420 0.222557 O\n0.900764 0.984180 0.232228 O\n0.557771 0.305495 0.203586 O\n0.333618 0.817843 0.601362 O\n0.305626 0.557006 0.703493 O\n0.194160 0.441652 0.294192 O\n0.694111 0.944291 0.292314 O\n0.514128 0.101892 0.277078 O\n0.667198 0.682154 0.399650 O\n0.167933 0.184591 0.399535 O\n0.101591 0.514061 0.775502 O\n0.898108 0.485872 0.722922 O\n0.334152 0.316808 0.100136 O\n0.832108 0.818527 0.099404 O\n0.485939 0.898409 0.224498 O\n0.304009 0.056608 0.206901 O\n0.806534 0.556676 0.206475 O\n0.694505 0.442229 0.796414 O\n0.667831 0.181409 0.901167 O\n0.442994 0.694374 0.296507 O\n0.095081 0.019527 0.279041 O\n0.601995 0.513098 0.277834 O\n0.182157 0.666382 0.398638 O\n0.831613 0.319324 0.592338 O\n0.486902 0.398005 0.722166 O\n0.980473 0.904919 0.720959 O\n0.807972 0.054672 0.696948 O\n0.443324 0.193466 0.793525 O\n0.943392 0.695991 0.793099 O\n0.603788 0.012475 0.779102 O\n0.181473 0.167892 0.900596 O\n0.683192 0.665848 0.899864 O\n0.987525 0.396212 0.220898 O\n0.945328 0.192028 0.303052 O\n0.680676 0.168387 0.407662 O\n",
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"elements": [
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"density": 3.1513459982681296,
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"volume": 911.4661630499126,
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"formula_full": "Na2 Ca6 Mg7 Fe1 Si16 O48",
"formula_reduced": "Na2Ca6Mg7Fe(SiO3)16",
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"energy": -614.1407874199999,
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},
{
"id": "mp-1221119",
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"structure_string": "Na3 Ca1 Mg1 Cr3 Si8 O24\n1.0\n8.880720 0.000000 0.000000\n0.000000 5.330280 0.000000\n0.000000 2.450966 9.321408\nNa Ca Mg Cr Si O\n3 1 1 3 8 24\ndirect\n0.797761 0.500000 0.500000 Na\n0.303207 0.000000 0.000000 Na\n0.696831 0.500000 0.000000 Na\n0.202266 0.000000 0.500000 Ca\n0.411779 0.500000 0.500000 Mg\n0.903349 0.000000 0.000000 Cr\n0.593254 0.000000 0.500000 Cr\n0.095471 0.500000 0.000000 Cr\n0.090451 0.690564 0.288719 Si\n0.591988 0.189323 0.790449 Si\n0.090451 0.309436 0.711281 Si\n0.591988 0.810677 0.209551 Si\n0.905977 0.808328 0.710342 Si\n0.410525 0.308402 0.207626 Si\n0.905977 0.191672 0.289658 Si\n0.410525 0.691598 0.792374 Si\n0.251532 0.701896 0.360750 O\n0.756549 0.195003 0.860924 O\n0.251532 0.298104 0.639250 O\n0.756549 0.804997 0.139076 O\n0.743452 0.802614 0.639489 O\n0.243827 0.305384 0.140638 O\n0.743452 0.197386 0.360511 O\n0.243827 0.694616 0.859362 O\n0.077743 0.773475 0.112588 O\n0.584420 0.266530 0.615338 O\n0.077743 0.226525 0.887412 O\n0.584420 0.733470 0.384662 O\n0.920498 0.725988 0.886323 O\n0.417185 0.216931 0.384069 O\n0.920498 0.274012 0.113677 O\n0.417185 0.783069 0.615931 O\n0.013314 0.398886 0.351270 O\n0.511913 0.902090 0.853943 O\n0.013314 0.601114 0.648730 O\n0.511913 0.097910 0.146057 O\n0.989440 0.094519 0.648577 O\n0.489227 0.596788 0.149747 O\n0.989440 0.905481 0.351423 O\n0.489227 0.403212 0.850253 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 3.3794860084749914,
"density_atomic": 0.09065260180270104,
"volume": 441.24491966658786,
"volume_molar": 6.643097539667712,
"formula_full": "Na3 Ca1 Mg1 Cr3 Si8 O24",
"formula_reduced": "Na3CaMgCr3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -318.99148735,
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"formation_energy": null,
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"energy_uncorrected": -296.50648735,
"band_gap": 3.1858,
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"updated_at": "2021-11-28T01:35:47.592000Z",
"spacegroup": 3
},
{
"id": "mp-1173694",
"created_at": "2022-09-04T14:43:52.474050Z",
"structure_string": "Na3 Ca3 Mg3 Cr3 Si12 O36\n1.0\n4.691221 5.392746 0.000000\n-4.691221 5.392746 0.000000\n0.000000 4.375638 15.295935\nNa Ca Mg Cr Si O\n3 3 3 3 12 36\ndirect\n0.880478 0.818168 0.160036 Na\n0.468266 0.531734 0.000000 Na\n0.181832 0.119522 0.839964 Na\n0.806315 0.837465 0.667683 Ca\n0.514529 0.485471 0.500000 Ca\n0.162535 0.193685 0.332317 Ca\n0.185159 0.459729 0.670131 Mg\n0.148554 0.851446 0.500000 Mg\n0.540271 0.814841 0.329869 Mg\n0.515799 0.162333 0.166419 Cr\n0.824514 0.175486 0.000000 Cr\n0.837667 0.484201 0.833581 Cr\n0.339373 0.799947 0.657391 Si\n0.861220 0.304884 0.673577 Si\n0.470330 0.016873 0.490693 Si\n0.983127 0.529670 0.509307 Si\n0.695116 0.138780 0.326423 Si\n0.200053 0.660627 0.342609 Si\n0.797008 0.366235 0.160675 Si\n0.321612 0.870688 0.174666 Si\n0.019138 0.466350 0.993817 Si\n0.533650 0.980862 0.006183 Si\n0.129312 0.678388 0.825334 Si\n0.633765 0.202992 0.839325 Si\n0.683368 0.172684 0.733885 O\n0.070835 0.206287 0.687085 O\n0.130925 0.824485 0.628474 O\n0.843840 0.513053 0.705836 O\n0.436889 0.586058 0.643384 O\n0.484312 0.970418 0.599221 O\n0.837666 0.359061 0.566548 O\n0.885304 0.740787 0.526060 O\n0.494571 0.808866 0.460541 O\n0.191134 0.505429 0.539459 O\n0.259213 0.114696 0.473940 O\n0.640939 0.162334 0.433452 O\n0.029582 0.515688 0.400779 O\n0.413942 0.563111 0.356616 O\n0.486947 0.156160 0.294164 O\n0.175515 0.869075 0.371526 O\n0.793713 0.929165 0.312915 O\n0.827316 0.316632 0.266115 O\n0.185914 0.702382 0.234786 O\n0.240086 0.092598 0.188460 O\n0.810919 0.154020 0.130004 O\n0.535368 0.862701 0.199736 O\n0.576192 0.440953 0.149396 O\n0.966936 0.498218 0.098620 O\n0.362717 0.850430 0.068196 O\n0.756027 0.902517 0.014697 O\n0.808158 0.474129 0.963588 O\n0.525871 0.191842 0.036412 O\n0.097483 0.243973 0.985303 O\n0.149570 0.637283 0.931804 O\n0.501782 0.033064 0.901380 O\n0.559047 0.423808 0.850604 O\n0.137299 0.464632 0.800264 O\n0.845980 0.189081 0.869996 O\n0.907402 0.759914 0.811540 O\n0.297618 0.814086 0.765214 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Mg",
"Cr",
"Si",
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],
"chemical_system": "Ca-Cr-Mg-Na-O-Si",
"density": 2.856021610221651,
"density_atomic": 0.07752635530019329,
"volume": 773.9303591362099,
"volume_molar": 7.767862601926013,
"formula_full": "Na3 Ca3 Mg3 Cr3 Si12 O36",
"formula_reduced": "NaCaMgCr(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -461.68117892,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.95217892,
"band_gap": 3.0293,
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"is_magnetic": true,
"total_magnetization": 8.9991165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.741000Z",
"spacegroup": 5
}
]
}