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{
"id": "mp-1224118",
"created_at": "2022-09-04T14:48:15.453701Z",
"structure_string": "Na17 Mo60 S76\n1.0\n-4.815908 -8.360736 0.000000\n-4.835535 8.372078 0.000000\n0.000000 0.000000 -38.350386\nNa Mo S\n17 60 76\ndirect\n0.667154 0.333530 0.195872 Na\n0.666839 0.332977 0.696065 Na\n0.333393 0.666716 0.446242 Na\n0.333370 0.666694 0.946260 Na\n0.333370 0.666694 0.303740 Na\n0.333393 0.666716 0.803758 Na\n0.667154 0.333530 0.054128 Na\n0.666839 0.332977 0.553935 Na\n0.937246 0.770939 0.625000 Na\n0.226709 0.165634 0.125000 Na\n0.228256 0.167781 0.625000 Na\n0.168445 0.937668 0.375011 Na\n0.168445 0.937668 0.874989 Na\n0.062247 0.230738 0.375008 Na\n0.062247 0.230738 0.874992 Na\n0.769184 0.831483 0.375009 Na\n0.769184 0.831483 0.874991 Na\n0.683948 0.184645 0.315900 Mo\n0.684017 0.184766 0.815919 Mo\n0.815472 0.499289 0.315918 Mo\n0.815409 0.499259 0.815908 Mo\n0.500652 0.316034 0.315925 Mo\n0.500676 0.316006 0.815938 Mo\n0.315588 0.816453 0.065613 Mo\n0.316170 0.815957 0.565677 Mo\n0.183475 0.499533 0.065860 Mo\n0.184074 0.499715 0.565986 Mo\n0.501609 0.685133 0.065953 Mo\n0.500811 0.684891 0.565762 Mo\n0.315588 0.816453 0.184387 Mo\n0.316170 0.815957 0.684323 Mo\n0.183475 0.499533 0.184140 Mo\n0.184074 0.499715 0.684014 Mo\n0.501609 0.685133 0.184047 Mo\n0.500811 0.684891 0.684238 Mo\n0.684017 0.184766 0.434081 Mo\n0.683948 0.184645 0.934100 Mo\n0.815409 0.499259 0.434092 Mo\n0.815472 0.499289 0.934082 Mo\n0.500676 0.316006 0.434062 Mo\n0.500652 0.316034 0.934075 Mo\n0.831325 0.986080 0.220661 Mo\n0.830813 0.986575 0.721003 Mo\n0.014043 0.844731 0.220660 Mo\n0.013629 0.844622 0.721090 Mo\n0.154523 0.168440 0.220836 Mo\n0.155293 0.168336 0.721055 Mo\n0.167814 0.012363 0.471392 Mo\n0.167951 0.012421 0.971405 Mo\n0.987281 0.155855 0.471313 Mo\n0.987080 0.155408 0.971313 Mo\n0.843877 0.831671 0.471380 Mo\n0.844260 0.831736 0.971356 Mo\n0.167951 0.012421 0.278595 Mo\n0.167814 0.012363 0.778608 Mo\n0.987080 0.155408 0.278687 Mo\n0.987281 0.155855 0.778687 Mo\n0.844260 0.831736 0.278644 Mo\n0.843877 0.831671 0.778620 Mo\n0.831325 0.986080 0.029339 Mo\n0.830813 0.986575 0.528997 Mo\n0.014043 0.844731 0.029340 Mo\n0.013629 0.844622 0.528910 Mo\n0.154523 0.168440 0.029164 Mo\n0.155293 0.168336 0.528945 Mo\n0.513929 0.165748 0.375011 Mo\n0.513929 0.165748 0.874989 Mo\n0.834469 0.348396 0.375006 Mo\n0.834469 0.348396 0.874994 Mo\n0.651618 0.485971 0.375008 Mo\n0.651618 0.485971 0.874992 Mo\n0.491281 0.838091 0.125000 Mo\n0.492164 0.839290 0.625000 Mo\n0.162126 0.652557 0.125000 Mo\n0.166551 0.651300 0.625000 Mo\n0.348418 0.516377 0.125000 Mo\n0.348289 0.514784 0.625000 Mo\n0.997215 0.997413 0.172324 S\n0.997851 0.000203 0.672612 S\n0.999832 0.000009 0.422711 S\n0.000019 0.000068 0.922672 S\n0.000019 0.000068 0.327328 S\n0.999832 0.000009 0.827289 S\n0.997215 0.997413 0.077676 S\n0.997851 0.000203 0.577388 S\n0.666631 0.333291 0.267318 S\n0.666666 0.333356 0.767353 S\n0.333448 0.666723 0.017340 S\n0.333341 0.666623 0.517324 S\n0.333448 0.666723 0.232660 S\n0.333341 0.666623 0.732676 S\n0.666666 0.333356 0.482647 S\n0.666631 0.333291 0.982682 S\n0.691424 0.973293 0.275936 S\n0.691269 0.973089 0.775986 S\n0.026901 0.718276 0.275950 S\n0.026988 0.718266 0.775951 S\n0.281762 0.308631 0.275949 S\n0.281707 0.308694 0.775914 S\n0.308304 0.026287 0.025707 S\n0.308620 0.026728 0.525829 S\n0.973734 0.281822 0.025608 S\n0.973552 0.281735 0.525723 S\n0.718074 0.691940 0.025637 S\n0.718220 0.691586 0.525801 S\n0.308304 0.026287 0.224293 S\n0.308620 0.026728 0.724171 S\n0.973734 0.281822 0.224392 S\n0.973552 0.281735 0.724277 S\n0.718074 0.691940 0.224363 S\n0.718220 0.691586 0.724199 S\n0.691269 0.973089 0.474014 S\n0.691424 0.973293 0.974064 S\n0.026988 0.718266 0.474049 S\n0.026901 0.718276 0.974050 S\n0.281707 0.308694 0.474086 S\n0.281762 0.308631 0.974051 S\n0.387413 0.017727 0.319687 S\n0.387465 0.017710 0.819679 S\n0.982413 0.369765 0.319697 S\n0.982474 0.369895 0.819690 S\n0.630119 0.612482 0.319697 S\n0.630113 0.612440 0.819684 S\n0.612449 0.980165 0.070319 S\n0.612541 0.980444 0.570143 S\n0.019768 0.632312 0.070320 S\n0.018160 0.630484 0.569895 S\n0.369328 0.387831 0.070060 S\n0.369643 0.387925 0.569875 S\n0.612449 0.980165 0.179681 S\n0.612541 0.980444 0.679857 S\n0.019768 0.632312 0.179680 S\n0.018160 0.630484 0.680105 S\n0.369328 0.387831 0.179940 S\n0.369643 0.387925 0.680125 S\n0.387465 0.017710 0.430321 S\n0.387413 0.017727 0.930313 S\n0.982474 0.369895 0.430310 S\n0.982413 0.369765 0.930303 S\n0.630113 0.612440 0.430316 S\n0.630119 0.612482 0.930303 S\n0.363033 0.307957 0.375016 S\n0.363033 0.307957 0.874984 S\n0.692056 0.055235 0.375011 S\n0.692056 0.055235 0.874989 S\n0.944962 0.636808 0.375011 S\n0.944962 0.636808 0.874989 S\n0.640434 0.693804 0.125000 S\n0.636418 0.691787 0.625000 S\n0.308840 0.944507 0.125000 S\n0.308385 0.944683 0.625000 S\n0.053104 0.360065 0.125000 S\n0.053012 0.359396 0.625000 S\n",
"nsites": 153,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-Na-S",
"density": 4.603062056721785,
"density_atomic": 0.04940729211007097,
"volume": 3096.708875668439,
"volume_molar": 12.188769112429203,
"formula_full": "Na17 Mo60 S76",
"formula_reduced": "Na17(Mo15S19)4",
"formula_anonymous": "A17B60C76",
"energy": -1142.16580088,
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"updated_at": "2021-11-28T01:38:44.133000Z",
"spacegroup": 6
},
{
"id": "mp-685527",
"created_at": "2022-09-04T14:46:08.993223Z",
"structure_string": "Sr18 Fe18 O47\n1.0\n4.884976 0.018567 2.808348\n1.650968 4.597933 2.799235\n0.107769 -0.023951 50.376582\nSr Fe O\n18 18 47\ndirect\n0.250003 0.249999 0.027777 Sr\n0.253642 0.257314 0.135895 Sr\n0.735403 0.748175 0.085039 Sr\n0.252401 0.251732 0.249554 Sr\n0.759585 0.755524 0.191734 Sr\n0.243878 0.243672 0.362105 Sr\n0.237392 0.236983 0.476596 Sr\n0.748421 0.747946 0.305975 Sr\n0.741114 0.740936 0.419774 Sr\n0.262615 0.263022 0.578958 Sr\n0.750002 0.750005 0.527777 Sr\n0.256118 0.256331 0.693450 Sr\n0.758872 0.759073 0.635781 Sr\n0.247603 0.248269 0.806001 Sr\n0.246354 0.242682 0.919663 Sr\n0.751575 0.752058 0.749581 Sr\n0.740419 0.744477 0.863822 Sr\n0.764595 0.751818 0.970517 Sr\n0.975326 0.018751 0.997965 Fe\n0.524691 0.481239 0.057594 Fe\n0.005561 0.000553 0.110534 Fe\n0.527283 0.522310 0.163855 Fe\n0.978906 0.978784 0.335909 Fe\n0.981478 0.980603 0.224027 Fe\n0.521752 0.520528 0.275240 Fe\n0.519274 0.519002 0.387262 Fe\n0.976441 0.976236 0.447336 Fe\n0.980718 0.980989 0.668295 Fe\n0.999643 0.999912 0.555443 Fe\n0.500364 0.500097 0.500112 Fe\n0.523553 0.523768 0.608220 Fe\n0.521080 0.521214 0.719648 Fe\n0.978258 0.979467 0.780314 Fe\n0.518519 0.519379 0.831527 Fe\n0.972730 0.977688 0.891703 Fe\n0.494449 0.499434 0.945021 Fe\n0.238736 0.270197 0.082313 O\n0.235232 0.774952 0.078038 O\n0.750002 0.249991 0.027778 O\n0.739818 0.260139 0.085696 O\n0.750005 0.749989 0.027779 O\n0.247673 0.729232 0.139821 O\n0.712842 0.221785 0.144614 O\n0.250717 0.750029 0.194072 O\n0.753317 0.258932 0.194860 O\n0.770455 0.742876 0.136343 O\n0.249427 0.747129 0.249979 O\n0.249026 0.749774 0.305368 O\n0.749572 0.244273 0.250803 O\n0.751769 0.251164 0.305408 O\n0.749705 0.751880 0.249897 O\n0.255944 0.753977 0.360160 O\n0.245297 0.752035 0.416218 O\n0.753399 0.255579 0.360316 O\n0.752079 0.245751 0.416225 O\n0.749129 0.749966 0.360936 O\n0.249998 0.250006 0.527777 O\n0.268994 0.780928 0.468239 O\n0.250005 0.749999 0.527778 O\n0.781080 0.269611 0.468184 O\n0.750004 0.249999 0.527777 O\n0.230997 0.719091 0.587316 O\n0.744795 0.745129 0.474405 O\n0.718910 0.230404 0.587371 O\n0.254694 0.747959 0.639338 O\n0.747925 0.254247 0.639330 O\n0.755199 0.754878 0.581150 O\n0.244050 0.746024 0.695395 O\n0.746590 0.244427 0.695240 O\n0.250963 0.750232 0.750187 O\n0.750862 0.750033 0.694621 O\n0.748232 0.248841 0.750147 O\n0.250582 0.752887 0.805574 O\n0.249292 0.749963 0.861483 O\n0.750427 0.255729 0.804752 O\n0.746689 0.241069 0.860694 O\n0.750295 0.748126 0.805660 O\n0.261252 0.229805 0.973244 O\n0.252327 0.770759 0.915736 O\n0.787176 0.278221 0.910939 O\n0.264774 0.725052 0.977517 O\n0.760194 0.239846 0.969862 O\n0.729533 0.757115 0.919213 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-O-Sr",
"density": 4.905104760480328,
"density_atomic": 0.07353044008836887,
"volume": 1128.7842137249636,
"volume_molar": 8.189996894840549,
"formula_full": "Sr18 Fe18 O47",
"formula_reduced": "Sr18Fe18O47",
"formula_anonymous": "A18B18C47",
"energy": -602.63024391,
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"updated_at": "2021-11-28T01:37:25.265000Z",
"spacegroup": 2
},
{
"id": "mp-685363",
"created_at": "2022-09-04T14:45:13.557720Z",
"structure_string": "Cd18 Sn19 O56\n1.0\n5.621255 0.078811 3.362914\n1.933558 5.435129 3.384484\n0.300787 0.410351 46.535475\nCd Sn O\n18 19 56\ndirect\n0.126879 0.115076 0.305190 Cd\n0.500205 0.501770 0.213124 Cd\n0.150455 0.111588 0.441454 Cd\n0.867068 0.877428 0.126047 Cd\n0.500558 0.500329 0.356973 Cd\n0.128262 0.115353 0.590510 Cd\n0.853666 0.890807 0.271995 Cd\n0.499881 0.499895 0.500044 Cd\n0.149995 0.111095 0.727338 Cd\n0.871489 0.884767 0.409543 Cd\n0.500067 0.499906 0.642857 Cd\n0.130180 0.115842 0.875690 Cd\n0.849907 0.888843 0.558379 Cd\n0.500041 0.500053 0.785697 Cd\n0.871982 0.884620 0.695158 Cd\n0.490875 0.491908 0.930405 Cd\n0.848981 0.886758 0.844798 Cd\n0.877788 0.882644 0.979502 Cd\n0.013248 0.498827 0.070479 Sn\n0.500552 0.009795 0.070596 Sn\n0.000621 0.504219 0.214042 Sn\n0.499172 0.497372 0.070616 Sn\n0.500173 0.003098 0.213957 Sn\n0.491047 0.487318 0.145200 Sn\n0.475544 0.501736 0.288287 Sn\n-0.000406 0.499938 0.500058 Sn\n0.500041 -0.000248 0.500040 Sn\n0.500921 0.000597 0.356912 Sn\n0.524505 0.498182 0.425742 Sn\n0.476197 0.501099 0.574087 Sn\n-0.000026 0.499341 0.785712 Sn\n0.523655 0.499159 0.711653 Sn\n0.499823 0.000165 0.642882 Sn\n0.500019 0.000326 0.785601 Sn\n0.478446 0.501694 0.859702 Sn\n0.535358 0.500675 0.996331 Sn\n0.496437 0.001140 0.928418 Sn\n0.262864 0.263971 0.041013 O\n0.267959 0.262445 0.100670 O\n0.266779 0.691243 0.040333 O\n0.702402 0.260973 0.040349 O\n0.300939 0.730206 0.104302 O\n0.257870 0.265738 0.181618 O\n0.732104 0.728731 0.044754 O\n0.253095 0.252051 0.243204 O\n0.251987 0.700572 0.177205 O\n0.730148 0.302939 0.104310 O\n0.732717 0.730190 0.104760 O\n0.706889 0.246135 0.177176 O\n0.300013 0.245440 0.318440 O\n0.292043 0.758063 0.248182 O\n0.292072 0.233461 0.385162 O\n0.307243 0.725977 0.315280 O\n0.743575 0.315080 0.248272 O\n0.744557 0.752360 0.183985 O\n0.749488 0.747854 0.244485 O\n0.715755 0.250270 0.319024 O\n0.285042 0.751500 0.394556 O\n0.250528 0.254742 0.468919 O\n0.258328 0.689498 0.464740 O\n0.254558 0.250335 0.528741 O\n0.694742 0.275228 0.398417 O\n0.709421 0.768617 0.328205 O\n0.701925 0.756107 0.395251 O\n0.712478 0.244091 0.464989 O\n0.298955 0.243970 0.604511 O\n0.287825 0.756397 0.534876 O\n0.742176 0.310897 0.535096 O\n0.291544 0.233559 0.671095 O\n0.305797 0.725709 0.601450 O\n0.745634 0.749901 0.471136 O\n0.749830 0.745624 0.530925 O\n0.715819 0.249032 0.605179 O\n0.250234 0.254311 0.754699 O\n0.284186 0.751001 0.680543 O\n0.255272 0.250314 0.814336 O\n0.694199 0.273844 0.684281 O\n0.257648 0.689190 0.750626 O\n0.708667 0.766320 0.614590 O\n0.701076 0.756173 0.681213 O\n0.712360 0.243677 0.750768 O\n0.297820 0.247019 0.889741 O\n0.287096 0.756770 0.820730 O\n0.302871 0.724346 0.887691 O\n0.745364 0.749823 0.756933 O\n0.298084 0.222717 0.957446 O\n0.742657 0.309708 0.820735 O\n0.718931 0.248412 0.890240 O\n0.748832 0.745114 0.816823 O\n0.285453 0.742602 0.967979 O\n0.707041 0.268200 0.970480 O\n0.697388 0.763397 0.901216 O\n0.706114 0.755043 0.966156 O\n",
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"volume": 1404.1157437326208,
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"formula_full": "Cd18 Sn19 O56",
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"formula_anonymous": "A18B19C56",
"energy": -530.72078409,
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"updated_at": "2021-11-28T01:36:58.644000Z",
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},
{
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{
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