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{
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"structure_string": "Se8 S32 N16 O60\n1.0\n0.000000 9.663223 -0.000000\n0.000000 -0.000000 13.389057\n21.864916 0.000000 0.000000\nSe S N O\n8 32 16 60\ndirect\n0.008990 0.672408 0.096591 Se\n0.491010 0.172408 0.403409 Se\n0.491010 0.327592 0.596591 Se\n0.008990 0.827592 0.903409 Se\n0.991010 0.327592 0.903409 Se\n0.508990 0.827592 0.596591 Se\n0.508990 0.672408 0.403409 Se\n0.991010 0.172408 0.096591 Se\n0.969263 0.517704 0.082039 S\n0.530737 0.017704 0.417961 S\n0.530737 0.482296 0.582039 S\n0.969263 0.982296 0.917961 S\n0.030737 0.482296 0.917961 S\n0.469263 0.982296 0.582039 S\n0.469263 0.517704 0.417961 S\n0.030737 0.017704 0.082039 S\n0.834821 0.756951 0.112611 S\n0.665179 0.256951 0.387389 S\n0.665179 0.243049 0.612611 S\n0.834821 0.743049 0.887389 S\n0.165179 0.243049 0.887389 S\n0.334821 0.743049 0.612611 S\n0.334821 0.756951 0.387389 S\n0.165179 0.256951 0.112611 S\n0.736726 0.478059 0.048533 S\n0.763274 0.978059 0.451467 S\n0.763274 0.521941 0.548533 S\n0.736726 0.021941 0.951467 S\n0.263274 0.521941 0.951467 S\n0.236726 0.021941 0.548533 S\n0.236726 0.478059 0.451467 S\n0.263274 0.978059 0.048533 S\n0.056790 0.755600 0.250832 S\n0.443210 0.255600 0.249168 S\n0.443210 0.244400 0.750832 S\n0.056790 0.744400 0.749168 S\n0.943210 0.244400 0.749168 S\n0.556790 0.744400 0.750832 S\n0.556790 0.755600 0.249168 S\n0.943210 0.255600 0.250832 S\n0.740092 0.003624 0.260803 N\n0.759908 0.503624 0.239197 N\n0.759908 0.996376 0.760803 N\n0.740092 0.496376 0.739197 N\n0.259908 0.996376 0.739197 N\n0.240092 0.496376 0.760803 N\n0.240092 0.003624 0.239197 N\n0.259908 0.503624 0.260803 N\n0.965573 0.728818 0.446649 N\n0.534427 0.228818 0.053351 N\n0.534427 0.271182 0.946649 N\n0.965573 0.771182 0.553351 N\n0.034427 0.271182 0.553351 N\n0.465573 0.771182 0.946649 N\n0.465573 0.728818 0.053351 N\n0.034427 0.228818 0.446649 N\n0.721754 0.554103 0.001784 O\n0.778246 0.054103 0.498216 O\n0.778246 0.445897 0.501784 O\n0.721754 0.945897 0.998216 O\n0.278246 0.445897 0.998216 O\n0.221754 0.945897 0.501784 O\n0.221754 0.554103 0.498216 O\n0.278246 0.054103 0.001784 O\n0.653755 0.485917 0.102947 O\n0.846245 0.985917 0.397053 O\n0.846245 0.514083 0.602947 O\n0.653755 0.014083 0.897053 O\n0.346245 0.514083 0.897053 O\n0.153755 0.014083 0.602947 O\n0.153755 0.485917 0.397053 O\n0.346245 0.985917 0.102947 O\n0.782713 0.379543 0.029265 O\n0.717287 0.879543 0.470735 O\n0.717287 0.620457 0.529265 O\n0.782713 0.120457 0.970735 O\n0.217287 0.620457 0.970735 O\n0.282713 0.120457 0.529265 O\n0.282713 0.379543 0.470735 O\n0.217287 0.879543 0.029265 O\n0.169501 0.770261 0.208571 O\n0.330499 0.270261 0.291429 O\n0.330499 0.229739 0.708571 O\n0.169501 0.729739 0.791429 O\n0.830499 0.229739 0.791429 O\n0.669501 0.729739 0.708571 O\n0.669501 0.770261 0.291429 O\n0.830499 0.270261 0.208571 O\n0.013742 0.655562 0.265160 O\n0.486258 0.155562 0.234840 O\n0.486258 0.344438 0.765160 O\n0.013742 0.844438 0.734840 O\n0.986258 0.344438 0.734840 O\n0.513742 0.844438 0.765160 O\n0.513742 0.655562 0.234840 O\n0.986258 0.155562 0.265160 O\n0.988212 0.840276 0.277073 O\n0.511788 0.340276 0.222927 O\n0.511788 0.159724 0.777073 O\n0.988212 0.659724 0.722927 O\n0.011788 0.159724 0.722927 O\n0.488212 0.659724 0.777073 O\n0.488212 0.840276 0.222927 O\n0.011788 0.340276 0.277073 O\n0.652112 0.989595 0.111431 O\n0.847888 0.489595 0.388569 O\n0.847888 0.010405 0.611431 O\n0.652112 0.510405 0.888569 O\n0.347888 0.010405 0.888569 O\n0.152112 0.510405 0.611431 O\n0.152112 0.989595 0.388569 O\n0.347888 0.489595 0.111431 O\n0.466314 0.750000 0.000000 O\n0.033686 0.250000 0.500000 O\n0.533686 0.250000 0.000000 O\n0.966314 0.750000 0.500000 O\n",
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"elements": [
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"N",
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],
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"formula_full": "Se8 S32 N16 O60",
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"spacegroup": 60
},
{
"id": "mp-554682",
"created_at": "2022-09-04T14:42:55.120108Z",
"structure_string": "Si48 O96\n1.0\n-10.192505 10.192505 6.807226\n10.192505 -10.192505 6.807226\n10.192505 10.192505 -6.807226\nSi O\n48 96\ndirect\n0.708017 0.938403 0.618407 Si\n0.061597 0.680004 0.769615 Si\n0.572183 0.424294 0.699401 Si\n0.923903 0.689398 0.614592 Si\n0.739643 0.435464 0.455493 Si\n0.129501 0.664327 0.093331 Si\n0.589676 0.675264 0.527668 Si\n0.587691 0.439492 0.302814 Si\n0.570996 0.036170 0.906669 Si\n0.560508 0.863323 0.148199 Si\n0.564536 0.020029 0.304179 Si\n0.715123 0.412309 0.851801 Si\n0.937992 0.410324 0.085587 Si\n0.571887 0.269415 0.545069 Si\n0.321561 0.329454 0.621938 Si\n0.136677 0.284877 0.697186 Si\n0.690690 0.076097 0.765496 Si\n0.949359 0.260804 0.932427 Si\n0.310602 0.925194 0.234504 Si\n0.910389 0.291983 0.230385 Si\n0.724346 0.026819 0.454931 Si\n0.927462 0.927627 0.846065 Si\n0.319996 0.089611 0.381593 Si\n0.575706 0.275106 0.147889 Si\n0.964109 0.028615 0.693385 Si\n0.335230 0.270724 0.306615 Si\n0.324736 0.852404 0.914413 Si\n0.739196 0.671623 0.688555 Si\n0.335673 0.429004 0.465174 Si\n0.707517 0.699624 0.378062 Si\n0.973181 0.428113 0.697527 Si\n0.724894 0.872783 0.300599 Si\n0.072373 0.918438 0.999835 Si\n0.670546 0.292483 0.992107 Si\n0.730585 0.275654 0.302473 Si\n0.729276 0.035891 0.064505 Si\n0.081562 0.081397 0.153935 Si\n0.979971 0.284150 0.544507 Si\n0.074806 0.309310 0.385408 Si\n0.983068 0.050641 0.311445 Si\n0.971385 0.664770 0.935495 Si\n0.328377 0.016932 0.067573 Si\n0.963830 0.870499 0.534826 Si\n0.300376 0.678439 0.007893 Si\n0.127217 0.427817 0.852111 Si\n0.715850 0.260357 0.695821 Si\n0.918603 0.072538 0.000165 Si\n0.147596 0.062008 0.472332 Si\n0.858793 0.566040 0.531751 O\n0.167485 0.383747 0.784325 O\n0.326771 0.979800 0.155714 O\n0.828943 0.673229 0.653029 O\n0.688377 0.755380 0.310273 O\n0.653165 0.572397 0.312247 O\n0.599422 0.383160 0.215675 O\n0.635831 0.921551 0.086084 O\n0.590532 0.152384 0.936220 O\n0.207093 0.982718 0.016680 O\n0.042394 0.440206 0.794769 O\n0.331069 0.338545 0.392639 O\n0.220322 0.201240 0.212700 O\n0.447349 0.565154 0.483870 O\n0.953758 0.378457 0.174587 O\n0.798760 0.011460 0.019082 O\n0.078449 0.164533 0.714280 O\n0.217810 0.404256 0.423034 O\n0.672958 0.141207 0.707247 O\n0.661455 0.054094 0.992524 O\n0.886741 0.976371 0.909415 O\n0.220829 0.046242 0.424699 O\n0.638401 0.683519 0.445943 O\n0.030183 0.725884 0.698401 O\n0.956130 0.352329 0.005103 O\n0.056075 0.332600 0.897539 O\n0.433960 0.965711 0.292753 O\n0.558425 0.956411 0.207630 O\n0.237576 0.192459 0.554057 O\n0.847616 0.783836 0.438148 O\n0.668219 0.969817 0.695701 O\n0.023629 0.933044 0.910371 O\n0.205224 0.782190 0.186445 O\n0.034289 0.327042 0.468249 O\n0.616840 0.832515 0.216262 O\n0.621543 0.796130 0.575301 O\n0.845660 0.005515 0.667232 O\n0.616253 0.400578 0.783738 O\n0.667400 0.564939 0.723476 O\n0.427603 0.739850 0.080768 O\n0.988540 0.007622 0.787300 O\n0.061570 0.668931 0.007476 O\n0.647671 0.652774 0.603800 O\n0.003335 0.391505 0.614152 O\n0.435061 0.158536 0.102461 O\n0.809587 0.792907 0.775626 O\n0.841464 0.943925 0.276524 O\n0.824086 0.171057 0.844286 O\n0.610817 0.996665 0.388170 O\n0.081284 0.963479 0.516130 O\n0.020200 0.175914 0.346971 O\n0.043589 0.251220 0.602015 O\n0.748780 0.350795 0.792370 O\n0.015786 0.554420 0.709821 O\n0.838792 0.168126 0.494346 O\n0.694035 0.984214 0.538634 O\n0.216164 0.654312 0.063780 O\n0.608495 0.222648 0.611830 O\n0.347226 0.951027 0.994897 O\n0.649205 0.441575 0.397985 O\n0.445107 0.378105 0.689727 O\n0.036521 0.552651 0.117805 O\n0.992378 0.779678 0.980918 O\n0.994485 0.661717 0.840145 O\n0.022673 0.113259 0.089629 O\n0.645437 0.247625 0.205231 O\n0.659082 0.346835 0.919232 O\n0.835467 0.549747 0.913916 O\n0.655554 0.161208 0.329334 O\n0.316481 0.762424 0.954883 O\n0.274116 0.972518 0.304299 O\n0.807541 0.361599 0.045117 O\n0.203870 0.779171 0.825413 O\n0.017282 0.033961 0.224374 O\n0.966039 0.190413 0.983320 O\n0.831874 0.326220 0.670666 O\n0.777352 0.389183 0.385848 O\n0.027482 0.331781 0.301599 O\n0.821572 0.154340 0.159855 O\n0.673780 0.344446 0.505654 O\n0.260150 0.340918 0.687753 O\n0.445580 0.155401 0.461366 O\n0.752375 0.957606 0.397812 O\n0.066956 0.977327 0.090585 O\n0.345688 0.409468 0.561852 O\n0.945906 0.938430 0.607361 O\n0.338283 0.178428 0.332768 O\n0.595744 0.018778 0.813555 O\n0.048973 0.043870 0.396200 O\n0.434846 0.918716 0.882195 O\n0.981222 0.794776 0.576966 O\n0.559794 0.354563 0.602188 O\n0.844599 0.305965 0.290179 O\n0.621895 0.311623 0.067002 O\n0.244620 0.554893 0.932998 O\n0.450253 0.364169 0.285720 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:57.830000Z",
"spacegroup": 82
},
{
"id": "mp-1199872",
"created_at": "2022-09-04T14:45:06.927092Z",
"structure_string": "Pr22 Hg90\n1.0\n0.000000 11.224731 11.224731\n11.224731 0.000000 11.224731\n11.224731 11.224731 0.000000\nPr Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Pr\n0.015977 0.329027 0.639019 Pr\n0.015977 0.015977 0.639019 Pr\n0.329027 0.015977 0.639019 Pr\n0.015977 0.639019 0.329027 Pr\n0.329027 0.639019 0.015977 Pr\n0.015977 0.639019 0.015977 Pr\n0.639019 0.015977 0.015977 Pr\n0.639019 0.329027 0.015977 Pr\n0.639019 0.015977 0.329027 Pr\n0.329027 0.015977 0.015977 Pr\n0.015977 0.015977 0.329027 Pr\n0.015977 0.329027 0.015977 Pr\n0.250000 0.250000 0.250000 Pr\n0.405776 0.405776 0.782671 Pr\n0.405776 0.782671 0.405776 Pr\n0.782671 0.405776 0.405776 Pr\n0.405776 0.405776 0.405776 Pr\n0.661616 0.661616 0.015151 Pr\n0.661616 0.015151 0.661616 Pr\n0.015151 0.661616 0.661616 Pr\n0.661616 0.661616 0.661616 Pr\n0.082900 0.082900 0.751301 Hg\n0.082900 0.751301 0.082900 Hg\n0.751301 0.082900 0.082900 Hg\n0.082900 0.082900 0.082900 Hg\n0.914577 0.914577 0.256268 Hg\n0.914577 0.256268 0.914577 Hg\n0.256268 0.914577 0.914577 Hg\n0.914577 0.914577 0.914577 Hg\n0.153617 0.153617 0.846383 Hg\n0.846383 0.153617 0.846383 Hg\n0.153617 0.846383 0.846383 Hg\n0.846383 0.846383 0.153617 Hg\n0.153617 0.846383 0.153617 Hg\n0.846383 0.153617 0.153617 Hg\n0.391761 0.199746 0.016732 Hg\n0.391761 0.391761 0.016732 Hg\n0.199746 0.391761 0.016732 Hg\n0.391761 0.016732 0.199746 Hg\n0.199746 0.016732 0.391761 Hg\n0.391761 0.016732 0.391761 Hg\n0.016732 0.391761 0.391761 Hg\n0.016732 0.199746 0.391761 Hg\n0.016732 0.391761 0.199746 Hg\n0.199746 0.391761 0.391761 Hg\n0.391761 0.391761 0.199746 Hg\n0.391761 0.199746 0.391761 Hg\n0.162481 0.162481 0.512556 Hg\n0.162481 0.512556 0.162481 Hg\n0.512556 0.162481 0.162481 Hg\n0.162481 0.162481 0.162481 Hg\n0.258368 0.615171 0.868094 Hg\n0.258368 0.258368 0.868094 Hg\n0.615171 0.258368 0.868094 Hg\n0.258368 0.868094 0.615171 Hg\n0.615171 0.868094 0.258368 Hg\n0.258368 0.868094 0.258368 Hg\n0.868094 0.258368 0.258368 Hg\n0.868094 0.615171 0.258368 Hg\n0.868094 0.258368 0.615171 Hg\n0.615171 0.258368 0.258368 Hg\n0.258368 0.258368 0.615171 Hg\n0.258368 0.615171 0.258368 Hg\n0.500000 0.500000 0.500000 Hg\n0.642046 0.449766 0.266142 Hg\n0.642046 0.642046 0.266142 Hg\n0.449766 0.642046 0.266142 Hg\n0.642046 0.266142 0.449766 Hg\n0.449766 0.266142 0.642046 Hg\n0.642046 0.266142 0.642046 Hg\n0.266142 0.642046 0.642046 Hg\n0.266142 0.449766 0.642046 Hg\n0.266142 0.642046 0.449766 Hg\n0.449766 0.642046 0.642046 Hg\n0.642046 0.642046 0.449766 Hg\n0.642046 0.449766 0.642046 Hg\n0.511767 0.837254 0.139213 Hg\n0.511767 0.511767 0.139213 Hg\n0.837254 0.511767 0.139213 Hg\n0.511767 0.139213 0.837254 Hg\n0.837254 0.139213 0.511767 Hg\n0.511767 0.139213 0.511767 Hg\n0.139213 0.511767 0.511767 Hg\n0.139213 0.837254 0.511767 Hg\n0.139213 0.511767 0.837254 Hg\n0.837254 0.511767 0.511767 Hg\n0.511767 0.511767 0.837254 Hg\n0.511767 0.837254 0.511767 Hg\n0.750000 0.750000 0.750000 Hg\n0.827861 0.827861 0.516417 Hg\n0.827861 0.516417 0.827861 Hg\n0.516417 0.827861 0.827861 Hg\n0.827861 0.827861 0.827861 Hg\n0.911512 0.911512 0.588488 Hg\n0.588488 0.911512 0.588488 Hg\n0.911512 0.588488 0.588488 Hg\n0.588488 0.588488 0.911512 Hg\n0.911512 0.588488 0.911512 Hg\n0.588488 0.911512 0.911512 Hg\n0.764603 0.066151 0.404644 Hg\n0.764603 0.764603 0.404644 Hg\n0.066151 0.764603 0.404644 Hg\n0.764603 0.404644 0.066151 Hg\n0.066151 0.404644 0.764603 Hg\n0.764603 0.404644 0.764603 Hg\n0.404644 0.764603 0.764603 Hg\n0.404644 0.066151 0.764603 Hg\n0.404644 0.764603 0.066151 Hg\n0.066151 0.764603 0.764603 Hg\n0.764603 0.764603 0.066151 Hg\n0.764603 0.066151 0.764603 Hg\n",
"nsites": 112,
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"elements": [
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],
"chemical_system": "Hg-Pr",
"density": 12.4183714946937,
"density_atomic": 0.03959681013183537,
"volume": 2828.5106711147246,
"volume_molar": 15.208651252334766,
"formula_full": "Pr22 Hg90",
"formula_reduced": "Pr11Hg45",
"formula_anonymous": "A11B45",
"energy": -164.86665163,
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"updated_at": "2021-11-28T01:36:52.031000Z",
"spacegroup": 216
},
{
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{
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"id": "mp-782009",
"created_at": "2022-09-04T14:46:16.601278Z",
"structure_string": "Ca18 La10 Br66\n1.0\n11.811547 0.000000 0.000000\n-4.086624 11.204253 0.000000\n-4.225327 -5.024737 21.250846\nCa La Br\n18 10 66\ndirect\n0.910670 0.235867 0.927425 Ca\n0.317630 0.081190 0.971106 Ca\n0.479368 0.018167 0.193998 Ca\n0.867330 0.262157 0.334347 Ca\n0.236535 0.145507 0.382221 Ca\n0.687638 0.402120 0.542844 Ca\n0.068732 0.257752 0.560540 Ca\n0.763701 0.348200 0.119659 Ca\n0.132502 0.202543 0.152897 Ca\n0.867498 0.797457 0.847103 Ca\n0.236299 0.651800 0.880341 Ca\n0.931268 0.742248 0.439460 Ca\n0.312362 0.597880 0.457156 Ca\n0.763465 0.854493 0.617779 Ca\n0.132670 0.737843 0.665653 Ca\n0.520632 0.981833 0.806002 Ca\n0.682370 0.918810 0.028894 Ca\n0.089330 0.764133 0.072575 Ca\n0.378529 0.047383 0.584363 La\n0.173985 0.136490 0.762785 La\n0.862609 0.356327 0.735360 La\n0.632258 0.455528 0.930069 La\n0.466354 0.544087 0.683957 La\n0.533646 0.455913 0.316043 La\n0.367742 0.544472 0.069931 La\n0.137391 0.643673 0.264640 La\n0.826015 0.863510 0.237215 La\n0.621471 0.952617 0.415637 La\n0.767348 0.137950 0.790883 Br\n0.933430 0.138016 0.669768 Br\n0.629457 0.199024 0.916298 Br\n0.734602 0.049110 0.193431 Br\n0.149088 0.992259 0.634594 Br\n0.048094 0.064021 0.875247 Br\n0.657451 0.196600 0.621235 Br\n0.446399 0.187996 0.737505 Br\n0.815385 0.224655 0.482678 Br\n0.599275 0.122189 0.331118 Br\n0.469559 0.117239 0.464534 Br\n0.149278 0.051734 0.486196 Br\n0.356513 0.276611 0.889279 Br\n0.883905 0.176891 0.057942 Br\n0.829115 0.457247 0.859790 Br\n0.558289 0.107366 0.070140 Br\n0.959667 0.442600 0.626080 Br\n0.253247 0.046958 0.093834 Br\n0.395496 0.308039 0.585145 Br\n0.972430 0.366218 0.220195 Br\n0.341387 0.193252 0.265180 Br\n0.660733 0.321225 0.233574 Br\n0.040346 0.133016 0.275875 Br\n0.233106 0.350186 0.697843 Br\n0.710816 0.504799 0.685004 Br\n0.091457 0.360351 0.826338 Br\n0.755407 0.460424 0.415247 Br\n0.589563 0.572446 0.820959 Br\n0.441858 0.386492 0.430203 Br\n0.813685 0.723830 0.974900 Br\n0.458802 0.607310 0.953909 Br\n0.117021 0.322165 0.435704 Br\n0.138989 0.537214 0.977023 Br\n0.861011 0.462786 0.022977 Br\n0.882979 0.677835 0.564296 Br\n0.541198 0.392690 0.046091 Br\n0.186315 0.276170 0.025100 Br\n0.558142 0.613508 0.569797 Br\n0.410437 0.427554 0.179041 Br\n0.244593 0.539576 0.584753 Br\n0.908543 0.639649 0.173662 Br\n0.289184 0.495201 0.314996 Br\n0.766894 0.649814 0.302157 Br\n0.959654 0.866984 0.724125 Br\n0.339267 0.678775 0.766426 Br\n0.658613 0.806748 0.734820 Br\n0.027570 0.633782 0.779805 Br\n0.604504 0.691961 0.414855 Br\n0.746753 0.953042 0.906166 Br\n0.040333 0.557400 0.373920 Br\n0.441711 0.892634 0.929860 Br\n0.170885 0.542753 0.140210 Br\n0.116095 0.823109 0.942058 Br\n0.643487 0.723389 0.110721 Br\n0.850722 0.948266 0.513804 Br\n0.530441 0.882761 0.535466 Br\n0.400725 0.877811 0.668882 Br\n0.184615 0.775345 0.517322 Br\n0.553601 0.812004 0.262495 Br\n0.342549 0.803400 0.378765 Br\n0.951906 0.935979 0.124753 Br\n0.850912 0.007741 0.365406 Br\n0.265398 0.950890 0.806569 Br\n0.370543 0.800976 0.083702 Br\n0.066570 0.861984 0.330232 Br\n0.232652 0.862050 0.209117 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ca",
"La",
"Br"
],
"chemical_system": "Br-Ca-La",
"density": 4.359955821382001,
"density_atomic": 0.0334242707159354,
"volume": 2812.327628593088,
"volume_molar": 18.017268981515507,
"formula_full": "Ca18 La10 Br66",
"formula_reduced": "Ca9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -411.20801741,
"energy_per_atom": -4.374553376702128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.96401741,
"band_gap": 2.7265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.034689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.593000Z",
"spacegroup": 2
}
]
}