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{
"id": "mp-1220843",
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"structure_string": "Na8 Al6 Si6 Br1 Cl1 O24\n1.0\n8.988991 0.000000 0.000000\n0.000000 8.988991 0.000000\n0.000000 0.000000 8.988991\nNa Al Si Br Cl O\n8 6 6 1 1 24\ndirect\n0.318911 0.681089 0.318911 Na\n0.681089 0.318911 0.318911 Na\n0.318911 0.318911 0.681089 Na\n0.681089 0.681089 0.681089 Na\n0.817254 0.817254 0.182746 Na\n0.182746 0.817254 0.817254 Na\n0.817254 0.182746 0.817254 Na\n0.182746 0.182746 0.182746 Na\n0.500000 0.000000 0.249991 Al\n0.000000 0.750009 0.500000 Al\n0.249991 0.500000 0.000000 Al\n0.000000 0.249991 0.500000 Al\n0.750009 0.500000 0.000000 Al\n0.500000 0.000000 0.750009 Al\n0.000000 0.500000 0.250014 Si\n0.500000 0.749986 0.000000 Si\n0.250014 0.000000 0.500000 Si\n0.500000 0.250014 0.000000 Si\n0.749986 0.000000 0.500000 Si\n0.000000 0.500000 0.749986 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Cl\n0.350016 0.939806 0.359849 O\n0.060194 0.640151 0.350016 O\n0.359849 0.649984 0.060194 O\n0.649984 0.060194 0.359849 O\n0.939806 0.359849 0.350016 O\n0.640151 0.350016 0.060194 O\n0.350016 0.060194 0.640151 O\n0.060194 0.359849 0.649984 O\n0.359849 0.350016 0.939806 O\n0.649984 0.939806 0.640151 O\n0.939806 0.640151 0.649984 O\n0.640151 0.649984 0.939806 O\n0.849980 0.859805 0.439873 O\n0.560127 0.849980 0.140195 O\n0.859805 0.560127 0.150020 O\n0.150020 0.859805 0.560127 O\n0.439873 0.849980 0.859805 O\n0.140195 0.560127 0.849980 O\n0.849980 0.140195 0.560127 O\n0.560127 0.150020 0.859805 O\n0.859805 0.439873 0.849980 O\n0.150020 0.140195 0.439873 O\n0.439873 0.150020 0.140195 O\n0.140195 0.439873 0.150020 O\n",
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"formula_full": "Na8 Al6 Si6 Br1 Cl1 O24",
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},
{
"id": "mp-1252733",
"created_at": "2022-09-04T14:44:19.164677Z",
"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n7.416862 0.006610 -2.606220\n-3.700831 6.436628 -2.600180\n0.034055 0.073540 15.733721\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.019080 0.012255 0.834952 Na\n0.006130 0.010588 0.247184 Na\n0.420040 0.413819 0.201222 Na\n0.994881 0.622656 0.502045 Na\n0.612974 0.001940 0.000238 Na\n0.004753 0.618659 0.998087 Na\n0.346972 0.348032 0.691398 Ca\n0.624593 0.991455 0.500584 Ca\n0.239473 0.493096 0.870971 Al\n0.495756 0.238516 0.871839 Al\n0.493653 0.741658 0.632434 Al\n0.260675 0.756734 0.251160 Al\n0.744578 0.496614 0.632307 Al\n0.759071 0.260510 0.251097 Al\n0.235951 0.751426 0.750217 Si\n0.266306 0.510502 0.381727 Si\n0.750293 0.232974 0.748772 Si\n0.515996 0.264663 0.382441 Si\n0.505948 0.756119 0.119683 Si\n0.757611 0.507879 0.120208 Si\n0.991978 0.994044 0.481019 S\n0.990723 0.998182 0.018069 S\n0.982244 0.392138 0.846439 O\n0.997454 0.707669 0.710861 O\n0.272573 0.586803 0.786096 O\n0.814871 0.816379 0.468532 O\n0.992662 0.187503 0.545367 O\n0.283805 0.718763 0.653940 O\n0.292897 0.291234 0.833051 O\n0.022500 0.406590 0.348311 O\n0.000454 0.691046 0.189439 O\n0.415897 0.019437 0.353330 O\n0.409082 0.694680 0.502966 O\n0.392697 0.983302 0.849343 O\n0.192487 0.009855 0.544709 O\n0.326956 0.627789 0.318665 O\n0.810013 0.804278 0.989910 O\n0.102595 0.134922 0.133493 O\n0.915212 0.106308 0.965514 O\n0.331938 0.705987 0.155843 O\n0.585732 0.266853 0.784674 O\n0.329964 0.326224 0.363692 O\n0.565421 0.564542 0.654113 O\n0.713156 0.278129 0.650361 O\n0.392953 0.692565 0.998848 O\n0.133093 0.946264 0.985105 O\n0.694796 0.397814 0.503250 O\n0.708273 0.994817 0.702977 O\n0.963984 0.972071 0.381168 O\n0.614981 0.310251 0.311433 O\n0.613209 0.613428 0.138807 O\n0.706742 0.333709 0.155995 O\n0.686896 0.998352 0.186409 O\n0.697026 0.397976 0.999703 O\n",
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"formula_full": "Na6 Ca2 Al6 Si6 S2 O32",
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},
{
"id": "mp-1177768",
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"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n4.740535 -1.933537 4.724984\n-2.064062 7.097945 0.030394\n-6.103287 -1.936900 4.778510\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.570157 0.824330 0.175074 Li\n0.070243 0.824457 0.675070 Li\n0.429851 0.175670 0.824916 Li\n0.929749 0.175521 0.324930 Li\n0.499958 0.999977 0.500004 V\n0.999976 0.999984 0.999977 V\n0.000107 0.500038 0.000117 Fe\n0.500057 0.500183 0.499991 Fe\n0.518771 0.232055 0.157462 P\n0.018721 0.232080 0.657453 P\n0.481225 0.767949 0.842534 P\n0.981276 0.767933 0.342538 P\n0.209849 0.340762 0.150332 H\n0.709842 0.340764 0.650227 H\n0.790159 0.659197 0.849669 H\n0.290124 0.659224 0.349751 H\n0.442419 0.722869 0.395279 O\n0.942451 0.722883 0.895212 O\n0.557559 0.277156 0.604685 O\n0.057551 0.277090 0.104792 O\n0.465046 0.379774 0.261420 O\n0.965052 0.379794 0.761469 O\n0.534938 0.620232 0.738564 O\n0.034960 0.620208 0.238548 O\n0.323408 0.659394 0.980092 O\n0.823417 0.659467 0.480069 O\n0.676607 0.340586 0.019906 O\n0.176579 0.340522 0.519909 O\n0.312537 0.072746 0.058391 O\n0.812542 0.072727 0.558303 O\n0.687442 0.927224 0.941620 O\n0.187434 0.927234 0.441700 O\n0.611936 0.118088 0.273379 O\n0.111938 0.118085 0.773364 O\n0.388056 0.881901 0.726626 O\n0.888061 0.881899 0.226629 O\n",
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"formula_full": "Li4 V2 Fe2 P4 H4 O20",
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},
{
"id": "mp-1194924",
"created_at": "2022-09-04T14:43:12.380007Z",
"structure_string": "Ca4 H48 C8 N28 Cl4 O24\n1.0\n8.612129 0.000000 0.000000\n0.000000 11.636859 0.000000\n-6.925815 0.000000 12.717268\nCa H C N Cl O\n4 48 8 28 4 24\ndirect\n0.869973 0.144367 0.953932 Ca\n0.869973 0.355633 0.453932 Ca\n0.130027 0.855633 0.046068 Ca\n0.130027 0.644367 0.546068 Ca\n0.900141 0.664121 0.065586 H\n0.900141 0.835879 0.565586 H\n0.099859 0.335879 0.934414 H\n0.099859 0.164121 0.434414 H\n0.883689 0.650784 0.947400 H\n0.883689 0.849216 0.447400 H\n0.116311 0.349216 0.052600 H\n0.116311 0.150784 0.552600 H\n0.601665 0.711641 0.930435 H\n0.601665 0.788359 0.430435 H\n0.398335 0.288359 0.069565 H\n0.398335 0.211641 0.569565 H\n0.514599 0.007430 0.886455 H\n0.514599 0.492570 0.386455 H\n0.485401 0.992570 0.113545 H\n0.485401 0.507430 0.613545 H\n0.427511 0.868069 0.861381 H\n0.427511 0.631931 0.361381 H\n0.572489 0.131931 0.138619 H\n0.572489 0.368069 0.638619 H\n0.788728 0.390816 0.017387 H\n0.788728 0.109184 0.517387 H\n0.211272 0.609184 0.982613 H\n0.211272 0.890816 0.482613 H\n0.793462 0.408413 0.905276 H\n0.793462 0.091587 0.405276 H\n0.206538 0.591587 0.094724 H\n0.206538 0.908413 0.594724 H\n0.494861 0.431189 0.875736 H\n0.494861 0.068811 0.375736 H\n0.505139 0.568811 0.124264 H\n0.505139 0.931189 0.624264 H\n0.229499 0.184824 0.771253 H\n0.229499 0.315176 0.271253 H\n0.770501 0.815176 0.228747 H\n0.770501 0.684824 0.728747 H\n0.232548 0.334016 0.773731 H\n0.232548 0.165984 0.273731 H\n0.767452 0.665984 0.226269 H\n0.767452 0.834016 0.726269 H\n0.872820 0.209001 0.162391 H\n0.872820 0.290999 0.662391 H\n0.127180 0.790999 0.837609 H\n0.127180 0.709001 0.337609 H\n0.920416 0.079555 0.174363 H\n0.920416 0.420445 0.674363 H\n0.079584 0.920445 0.825637 H\n0.079584 0.579555 0.325637 H\n0.698192 0.877653 0.946615 C\n0.698192 0.622347 0.446615 C\n0.301808 0.122347 0.053385 C\n0.301808 0.377653 0.553385 C\n0.474095 0.254060 0.858079 C\n0.474095 0.245940 0.358079 C\n0.525905 0.745940 0.141921 C\n0.525905 0.754060 0.641921 C\n0.879199 0.709337 0.999578 N\n0.879199 0.790663 0.499578 N\n0.120801 0.290663 0.000422 N\n0.120801 0.209337 0.500422 N\n0.711876 0.761244 0.953203 N\n0.711876 0.738756 0.453203 N\n0.288124 0.238756 0.046797 N\n0.288124 0.261244 0.546797 N\n0.747412 0.355454 0.944179 N\n0.747412 0.144546 0.444179 N\n0.252588 0.644546 0.055821 N\n0.252588 0.855454 0.555821 N\n0.561669 0.355433 0.887804 N\n0.561669 0.144567 0.387804 N\n0.438331 0.644567 0.112196 N\n0.438331 0.855433 0.612196 N\n0.533070 0.920680 0.899759 N\n0.533070 0.579320 0.399759 N\n0.466930 0.079320 0.100241 N\n0.466930 0.420680 0.600241 N\n0.294943 0.258988 0.806809 N\n0.294943 0.241012 0.306809 N\n0.705057 0.741012 0.193191 N\n0.705057 0.758988 0.693191 N\n0.716633 0.113725 0.722186 N\n0.716633 0.386275 0.222186 N\n0.283367 0.886275 0.277814 N\n0.283367 0.613725 0.777814 N\n0.927924 0.977747 0.324417 Cl\n0.927924 0.522253 0.824417 Cl\n0.072076 0.022253 0.675583 Cl\n0.072076 0.477747 0.175583 Cl\n0.835827 0.940700 0.983851 O\n0.835827 0.559300 0.483851 O\n0.164173 0.059300 0.016149 O\n0.164173 0.440700 0.516149 O\n0.556925 0.159459 0.879289 O\n0.556925 0.340541 0.379289 O\n0.443075 0.840541 0.120711 O\n0.443075 0.659459 0.620711 O\n0.764565 0.030345 0.786165 O\n0.764565 0.469655 0.286165 O\n0.235435 0.969655 0.213835 O\n0.235435 0.530345 0.713835 O\n0.777772 0.213732 0.757481 O\n0.777772 0.286268 0.257481 O\n0.222228 0.786268 0.242519 O\n0.222228 0.713732 0.742519 O\n0.609212 0.098739 0.626080 O\n0.609212 0.401261 0.126080 O\n0.390788 0.901261 0.373920 O\n0.390788 0.598739 0.873920 O\n0.909871 0.147426 0.131073 O\n0.909871 0.352574 0.631073 O\n0.090129 0.852574 0.868927 O\n0.090129 0.647426 0.368927 O\n",
"nsites": 116,
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"formula_full": "Ca4 H48 C8 N28 Cl4 O24",
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},
{
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"structure_string": "Na6 Al6 Si6 Ag2 Br2 O24\n1.0\n6.394421 6.389517 0.000000\n-6.394421 6.389517 0.000000\n0.000000 0.001891 9.044048\nNa Al Si Ag Br O\n6 6 6 2 2 24\ndirect\n0.812110 0.309678 0.190570 Na\n0.688872 0.190422 0.689457 Na\n0.309678 0.812110 0.690570 Na\n0.689424 0.809697 0.309684 Na\n0.190422 0.688872 0.189457 Na\n0.809697 0.689424 0.809684 Na\n0.498535 0.499673 0.749716 Al\n0.001815 0.249952 0.501136 Al\n0.750022 0.999945 0.000076 Al\n0.249952 0.001815 0.001136 Al\n0.999945 0.750021 0.500076 Al\n0.499673 0.498535 0.249716 Al\n0.250033 0.500547 0.500563 Si\n0.500547 0.250033 0.000563 Si\n0.000068 0.999844 0.249681 Si\n0.999844 0.000068 0.749681 Si\n0.499527 0.749980 0.000352 Si\n0.749980 0.499527 0.500352 Si\n0.164993 0.335062 0.835934 Ag\n0.335062 0.164993 0.335934 Ag\n0.997030 0.502863 0.001157 Br\n0.502863 0.997030 0.501157 Br\n0.348109 0.443071 0.358810 O\n0.650790 0.443553 0.641640 O\n0.149557 0.361956 0.560500 O\n0.850320 0.359251 0.444463 O\n0.443071 0.348109 0.858810 O\n0.560682 0.352020 0.137729 O\n0.361956 0.149557 0.060500 O\n0.640906 0.150340 0.942794 O\n0.056623 0.141082 0.348851 O\n0.940874 0.137777 0.648081 O\n0.141082 0.056623 0.848851 O\n0.858201 0.056559 0.151567 O\n0.137777 0.940874 0.148081 O\n0.859327 0.943159 0.849616 O\n0.056559 0.858201 0.651567 O\n0.943159 0.859327 0.349616 O\n0.359251 0.850320 0.944463 O\n0.641472 0.848397 0.056207 O\n0.443553 0.650790 0.141640 O\n0.555311 0.650400 0.859384 O\n0.150340 0.640906 0.442794 O\n0.848397 0.641472 0.556207 O\n0.352020 0.560682 0.637729 O\n0.650400 0.555311 0.359384 O\n",
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},
{
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{
"id": "mp-1204310",
"created_at": "2022-09-04T14:43:19.321326Z",
"structure_string": "Ti2 H60 C20 S10 Cl4 O12\n1.0\n-9.834931 0.000000 0.000000\n-0.010602 -10.722260 0.000000\n1.485825 4.192489 12.140349\nTi H C S Cl O\n2 60 20 10 4 12\ndirect\n0.257423 0.593767 0.684476 Ti\n0.742577 0.406233 0.315524 Ti\n0.916745 0.339787 0.839144 H\n0.083255 0.660213 0.160856 H\n0.085145 0.413400 0.892979 H\n0.914855 0.586600 0.107021 H\n0.937265 0.518443 0.900324 H\n0.062735 0.481557 0.099676 H\n0.773239 0.369343 0.666140 H\n0.226761 0.630657 0.333860 H\n0.793819 0.544882 0.742358 H\n0.206181 0.455118 0.257642 H\n0.826622 0.481385 0.598984 H\n0.173378 0.518615 0.401016 H\n0.648370 0.332955 0.847749 H\n0.351630 0.667045 0.152251 H\n0.628164 0.509184 0.907185 H\n0.371836 0.490816 0.092815 H\n0.512507 0.392316 0.933095 H\n0.487493 0.607684 0.066905 H\n0.295882 0.240879 0.660926 H\n0.704118 0.759121 0.339074 H\n0.449715 0.175537 0.710735 H\n0.550285 0.824463 0.289265 H\n0.330392 0.257625 0.806762 H\n0.669608 0.742375 0.193238 H\n0.405285 0.820177 0.508041 H\n0.594715 0.179823 0.491959 H\n0.567920 0.909663 0.562036 H\n0.432080 0.090337 0.437964 H\n0.562249 0.730668 0.501896 H\n0.437751 0.269332 0.498104 H\n0.722672 0.891105 0.727467 H\n0.277328 0.108895 0.272533 H\n0.688355 0.780482 0.803301 H\n0.311645 0.219518 0.196699 H\n0.714903 0.714245 0.658540 H\n0.285097 0.285755 0.341460 H\n0.375816 0.898052 0.127766 H\n0.624184 0.101948 0.872234 H\n0.490699 0.846075 0.023333 H\n0.509301 0.153925 0.976667 H\n0.380625 0.984648 0.028922 H\n0.619375 0.015352 0.971078 H\n0.022207 0.823651 0.951192 H\n0.977793 0.176349 0.048808 H\n0.115679 0.892129 0.085743 H\n0.884321 0.107871 0.914257 H\n0.131828 0.972012 0.983569 H\n0.868172 0.027988 0.016431 H\n0.894842 0.743748 0.504505 H\n0.105158 0.256252 0.495495 H\n0.887453 0.921006 0.568724 H\n0.112547 0.078994 0.431276 H\n0.024696 0.851929 0.485680 H\n0.975304 0.148071 0.514320 H\n0.068792 0.059650 0.722015 H\n0.931208 0.940350 0.277985 H\n0.216772 0.992225 0.777444 H\n0.783228 0.007775 0.222556 H\n0.200140 0.988346 0.635013 H\n0.799860 0.011654 0.364987 H\n0.983857 0.427312 0.853505 C\n0.016143 0.572688 0.146495 C\n0.830389 0.462045 0.677582 C\n0.169611 0.537955 0.322418 C\n0.575004 0.411180 0.874341 C\n0.424996 0.588820 0.125659 C\n0.374582 0.253231 0.731120 C\n0.625418 0.746769 0.268880 C\n0.509052 0.817214 0.548542 C\n0.490948 0.182786 0.451458 C\n0.675329 0.795849 0.722542 C\n0.324671 0.204151 0.277458 C\n0.391234 0.889085 0.042721 C\n0.608766 0.110915 0.957279 C\n0.116628 0.877501 0.997633 C\n0.883372 0.122499 0.002367 C\n0.955043 0.837247 0.541745 C\n0.044957 0.162753 0.458255 C\n0.145968 0.983842 0.703413 C\n0.854032 0.016158 0.296587 C\n0.258792 0.776782 0.954705 S\n0.741208 0.223218 0.045295 S\n0.004051 0.435366 0.720370 S\n0.995949 0.564634 0.279630 S\n0.496634 0.804549 0.681872 S\n0.503366 0.195451 0.318128 S\n0.467140 0.405012 0.752174 S\n0.532860 0.594988 0.247826 S\n0.055729 0.827226 0.662695 S\n0.944271 0.172774 0.337305 S\n0.257244 0.260042 0.005080 Cl\n0.742756 0.739958 0.994920 Cl\n0.245763 0.879091 0.314070 Cl\n0.754237 0.120909 0.685930 Cl\n0.079711 0.571519 0.745913 O\n0.920289 0.428481 0.254087 O\n0.272720 0.777853 0.837905 O\n0.727280 0.222147 0.162095 O\n0.439198 0.661966 0.656226 O\n0.560802 0.338034 0.343774 O\n0.363499 0.514700 0.792832 O\n0.636501 0.485300 0.207168 O\n0.240391 0.454716 0.576329 O\n0.759609 0.545284 0.423671 O\n0.161993 0.724063 0.614963 O\n0.838007 0.275937 0.385037 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Ti",
"density": 1.3630540282598613,
"density_atomic": 0.08435968170711526,
"volume": 1280.2324263735434,
"volume_molar": 7.138648034386865,
"formula_full": "Ti2 H60 C20 S10 Cl4 O12",
"formula_reduced": "TiH30C10S5(ClO3)2",
"formula_anonymous": "AB2C5D6E10F30",
"energy": -568.64462071,
"energy_per_atom": -5.265227969537038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.94462071,
"band_gap": 2.4561,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.092000Z",
"spacegroup": 2
},
{
"id": "mp-1234616",
"created_at": "2022-09-04T14:43:10.735401Z",
"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.035471 0.009758 5.897376\n7.582783 -0.016353 -1.369636\n-0.019164 10.400989 0.015551\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.643703 0.330633 0.066317 Mg\n0.436804 0.128272 0.320717 Al\n0.066300 0.857308 0.818958 Al\n0.569202 0.873435 0.682994 Ga\n0.943568 0.122189 0.184110 Ga\n0.874369 0.517056 0.368518 Cu\n0.592066 0.548627 0.845390 Cu\n0.112346 0.538686 0.644303 Cu\n0.327971 0.481749 0.173769 Cu\n0.591943 0.281539 0.606807 As\n0.921568 0.721393 0.100656 As\n0.431536 0.730075 0.400290 As\n0.100564 0.270574 0.887025 As\n0.644387 0.117575 0.709499 O\n0.850990 0.881373 0.200017 O\n0.374069 0.895047 0.300718 O\n0.135046 0.091068 0.798667 O\n0.846645 0.392320 0.538683 O\n0.675296 0.596099 0.032648 O\n0.172243 0.627960 0.466428 O\n0.356227 0.355610 0.966491 O\n0.694875 0.219814 0.237357 O\n0.775567 0.776645 0.780665 O\n0.271681 0.771645 0.727902 O\n0.233430 0.217006 0.229775 O\n0.453117 0.426594 0.688702 O\n0.022727 0.563867 0.190354 O\n0.550768 0.574666 0.314499 O\n0.990738 0.432263 0.812142 O\n0.417798 0.183135 0.484659 O\n0.113046 0.818655 0.986801 O\n0.633238 0.822127 0.511982 O\n0.894922 0.201067 0.009661 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Ga",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Cu-Ga-Mg-O",
"density": 3.9013437888495677,
"density_atomic": 0.07102749329972377,
"volume": 464.6088221182985,
"volume_molar": 8.47860522767938,
"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
"formula_reduced": "MgAl2Ga2Cu4(AsO5)4",
"formula_anonymous": "AB2C2D4E4F20",
"energy": -211.66003874,
"energy_per_atom": -6.413940567878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.92003874,
"band_gap": 0.0176999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.767000Z",
"spacegroup": 1
}
]
}