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{
"id": "mp-1076888",
"created_at": "2022-09-04T14:40:55.444413Z",
"structure_string": "K12 Na20 V12 Mo20 O80\n1.0\n0.013154 0.038017 11.382636\n11.720642 -0.020804 0.013714\n-5.894265 14.922238 -5.645568\nK Na V Mo O\n12 20 12 20 80\ndirect\n0.304421 0.070769 0.113821 K\n0.306258 0.567453 0.114916 K\n0.803110 0.066425 0.112571 K\n0.802823 0.568800 0.112483 K\n0.198467 0.932266 0.392643 K\n0.187192 0.922657 0.876226 K\n0.686591 0.424624 0.876318 K\n0.059052 0.297033 0.113174 K\n0.055506 0.794174 0.111177 K\n0.551908 0.296456 0.112050 K\n0.556924 0.792978 0.114075 K\n0.935733 0.700838 0.876164 K\n0.306862 0.072134 0.610622 Na\n0.308390 0.571125 0.610172 Na\n0.805826 0.069322 0.607929 Na\n0.806122 0.570295 0.607025 Na\n0.203136 0.434719 0.400700 Na\n0.198139 0.429038 0.888284 Na\n0.695477 0.437283 0.401835 Na\n0.702585 0.931925 0.400404 Na\n0.697539 0.928845 0.887746 Na\n0.057041 0.288145 0.608717 Na\n0.056308 0.787909 0.607063 Na\n0.557552 0.287479 0.607215 Na\n0.557190 0.787656 0.607990 Na\n0.445251 0.216154 0.400022 Na\n0.446509 0.209102 0.888321 Na\n0.447094 0.714185 0.397795 Na\n0.448103 0.709492 0.889350 Na\n0.947389 0.215077 0.402335 Na\n0.947699 0.209277 0.888271 Na\n0.950915 0.718837 0.403668 Na\n0.100266 0.086639 0.744138 V\n0.105541 0.578192 0.743205 V\n0.601482 0.080726 0.744976 V\n0.604880 0.592668 0.258331 V\n0.599298 0.586279 0.744210 V\n0.362602 0.416004 0.258674 V\n0.352257 0.412132 0.748190 V\n0.361845 0.913954 0.255107 V\n0.354013 0.912916 0.744520 V\n0.852954 0.407037 0.740411 V\n0.856584 0.913446 0.258958 V\n0.848988 0.915397 0.744878 V\n0.999588 0.997756 0.993531 Mo\n0.007620 0.001375 0.502998 Mo\n0.999391 0.495712 0.991892 Mo\n0.011744 0.500655 0.503563 Mo\n0.499031 0.996041 0.991571 Mo\n0.508855 0.001269 0.502561 Mo\n0.498878 0.495616 0.993926 Mo\n0.508323 0.500864 0.502672 Mo\n0.249189 0.247079 0.992492 Mo\n0.261170 0.254973 0.506374 Mo\n0.250945 0.746355 0.994273 Mo\n0.261848 0.751273 0.504180 Mo\n0.750440 0.244707 0.992148 Mo\n0.759255 0.251685 0.501616 Mo\n0.749132 0.748379 0.994518 Mo\n0.757146 0.750546 0.501441 Mo\n0.103987 0.096421 0.258103 Mo\n0.102910 0.585810 0.256110 Mo\n0.608511 0.092818 0.258539 Mo\n0.849976 0.412432 0.259830 Mo\n0.124991 0.125005 0.491054 O\n0.117671 0.119116 0.981376 O\n0.126670 0.617261 0.486126 O\n0.120670 0.613038 0.980822 O\n0.623861 0.116743 0.481980 O\n0.617146 0.112033 0.975738 O\n0.625492 0.619230 0.486434 O\n0.617398 0.618788 0.984225 O\n0.127657 0.374841 0.998732 O\n0.146432 0.388354 0.524222 O\n0.129854 0.876755 0.004732 O\n0.141059 0.883221 0.520486 O\n0.628689 0.374484 0.004548 O\n0.642118 0.384457 0.518057 O\n0.626878 0.874957 0.999603 O\n0.641171 0.884144 0.517201 O\n0.379930 0.122916 0.492215 O\n0.370168 0.117471 0.980994 O\n0.377667 0.617901 0.489415 O\n0.368143 0.613748 0.979296 O\n0.874142 0.116381 0.484587 O\n0.867825 0.113758 0.977840 O\n0.874990 0.616504 0.484185 O\n0.869498 0.617724 0.985898 O\n0.377316 0.376579 0.000750 O\n0.394950 0.387128 0.522941 O\n0.381283 0.875495 0.003743 O\n0.396263 0.887159 0.524714 O\n0.881130 0.374824 0.003034 O\n0.894946 0.385860 0.521664 O\n0.877453 0.879943 0.004302 O\n0.890204 0.884355 0.517823 O\n0.071560 0.092046 0.138540 O\n0.077040 0.109975 0.642712 O\n0.075407 0.587394 0.139696 O\n0.087580 0.608746 0.644451 O\n0.576603 0.089116 0.139193 O\n0.585700 0.105315 0.644290 O\n0.571810 0.582448 0.145319 O\n0.578676 0.610467 0.643176 O\n0.448599 0.391688 0.359458 O\n0.432396 0.395865 0.852418 O\n0.439707 0.892886 0.358519 O\n0.428314 0.896826 0.849176 O\n0.957560 0.384061 0.362343 O\n0.928328 0.400270 0.848703 O\n0.942743 0.889740 0.359486 O\n0.930731 0.905945 0.850254 O\n0.325336 0.313055 0.144020 O\n0.335142 0.288718 0.646544 O\n0.331521 0.806422 0.143158 O\n0.336037 0.787155 0.644518 O\n0.826168 0.301569 0.140492 O\n0.830587 0.279259 0.640559 O\n0.822885 0.811154 0.145242 O\n0.831709 0.789798 0.643245 O\n0.205962 0.225567 0.364810 O\n0.183910 0.202099 0.850321 O\n0.213726 0.709346 0.364039 O\n0.182441 0.691444 0.850895 O\n0.707588 0.229066 0.361640 O\n0.686245 0.194636 0.850093 O\n0.691337 0.716541 0.358435 O\n0.680318 0.701924 0.851611 O\n0.445318 0.061016 0.268006 O\n0.438201 0.052235 0.746001 O\n0.449624 0.559336 0.267856 O\n0.438459 0.549349 0.747553 O\n0.943844 0.058231 0.269376 O\n0.937414 0.051934 0.745294 O\n0.941527 0.566258 0.270483 O\n0.939881 0.535528 0.732196 O\n0.207022 0.451171 0.269282 O\n0.187431 0.439325 0.745045 O\n0.203799 0.956563 0.254015 O\n0.188445 0.949351 0.734345 O\n0.687247 0.456413 0.269159 O\n0.690478 0.450673 0.733941 O\n0.700291 0.951104 0.268437 O\n0.683923 0.941176 0.743903 O\n",
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"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
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"density": 3.950632132576837,
"density_atomic": 0.07229212451585214,
"volume": 1991.9182201987137,
"volume_molar": 8.330286044753702,
"formula_full": "K12 Na20 V12 Mo20 O80",
"formula_reduced": "K3Na5V3(MoO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1055.48686229,
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"band_gap": 0.0575000000000001,
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"total_magnetization": 50.1603448,
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"updated_at": "2021-11-28T01:35:02.915000Z",
"spacegroup": 1
},
{
"id": "mp-1197486",
"created_at": "2022-09-04T14:46:33.566183Z",
"structure_string": "Zn12 H40 C40 O52\n1.0\n11.577149 0.000000 0.000000\n0.000000 10.157364 0.000000\n-11.283952 0.000000 15.298436\nZn H C O\n12 40 40 52\ndirect\n0.377010 0.921641 0.131843 Zn\n0.622990 0.421641 0.368157 Zn\n0.622990 0.078359 0.868157 Zn\n0.377010 0.578359 0.631843 Zn\n0.569137 0.112575 0.307414 Zn\n0.430863 0.612575 0.192586 Zn\n0.430863 0.887425 0.692586 Zn\n0.569137 0.387425 0.807414 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.499360 0.755668 0.365616 H\n0.500640 0.255668 0.134384 H\n0.500640 0.244332 0.634384 H\n0.499360 0.744332 0.865616 H\n0.794546 0.039947 0.265122 H\n0.205454 0.539947 0.234878 H\n0.205454 0.960053 0.734878 H\n0.794546 0.460053 0.765122 H\n0.493229 0.611571 0.049907 H\n0.506771 0.111571 0.450093 H\n0.506771 0.388429 0.950093 H\n0.493229 0.888429 0.549907 H\n0.248992 0.200480 0.228719 H\n0.751008 0.700480 0.271281 H\n0.751008 0.799520 0.771281 H\n0.248992 0.299520 0.728719 H\n0.239704 0.163454 0.929873 H\n0.760296 0.663454 0.570127 H\n0.760296 0.836546 0.070127 H\n0.239704 0.336546 0.429873 H\n0.015542 0.702989 0.007169 H\n0.984458 0.202989 0.492831 H\n0.984458 0.297011 0.992831 H\n0.015542 0.797011 0.507169 H\n0.174467 0.437718 0.956161 H\n0.825533 0.937718 0.543839 H\n0.825533 0.562282 0.043839 H\n0.174467 0.062282 0.456161 H\n0.100757 0.368137 0.793150 H\n0.899243 0.868137 0.706850 H\n0.899243 0.631863 0.206850 H\n0.100757 0.131863 0.293150 H\n0.076900 0.603740 0.715050 H\n0.923100 0.103740 0.784950 H\n0.923100 0.396260 0.284950 H\n0.076900 0.896260 0.215050 H\n0.139684 0.790812 0.839658 H\n0.860316 0.290812 0.660342 H\n0.860316 0.209188 0.160342 H\n0.139684 0.709188 0.339658 H\n0.152319 0.495088 0.901438 C\n0.847681 0.995088 0.598562 C\n0.847681 0.504912 0.098562 C\n0.152319 0.004912 0.401438 C\n0.116653 0.465688 0.820659 C\n0.883347 0.965688 0.679341 C\n0.883347 0.534312 0.179341 C\n0.116653 0.034312 0.320659 C\n0.104008 0.589032 0.779754 C\n0.895992 0.089032 0.720246 C\n0.895992 0.410968 0.220246 C\n0.104008 0.910968 0.279754 C\n0.132889 0.684518 0.838721 C\n0.867111 0.184518 0.661279 C\n0.867111 0.315482 0.161279 C\n0.132889 0.815482 0.338721 C\n0.495998 0.834047 0.324049 C\n0.504002 0.334047 0.175951 C\n0.504002 0.165953 0.675951 C\n0.495998 0.665953 0.824049 C\n0.685961 0.019528 0.204816 C\n0.314039 0.519528 0.295184 C\n0.314039 0.980472 0.795184 C\n0.685961 0.480472 0.704816 C\n0.480384 0.717701 0.056462 C\n0.519616 0.217701 0.443538 C\n0.519616 0.282299 0.943538 C\n0.480384 0.782299 0.556462 C\n0.230355 0.127877 0.179427 C\n0.769645 0.627877 0.320573 C\n0.769645 0.872123 0.820573 C\n0.230355 0.372123 0.679427 C\n0.228689 0.099740 0.972650 C\n0.771311 0.599740 0.527350 C\n0.771311 0.900260 0.027350 C\n0.228689 0.400260 0.472650 C\n0.130958 0.723317 0.056327 C\n0.869042 0.223317 0.443673 C\n0.869042 0.276683 0.943673 C\n0.130958 0.776683 0.556327 C\n0.162599 0.628782 0.913514 O\n0.837401 0.128782 0.586486 O\n0.837401 0.371218 0.086486 O\n0.162599 0.871218 0.413514 O\n0.439585 0.803093 0.244319 O\n0.560415 0.303093 0.255681 O\n0.560415 0.196907 0.755681 O\n0.439585 0.696907 0.744319 O\n0.546796 0.944552 0.359124 O\n0.453204 0.444552 0.140876 O\n0.453204 0.055448 0.640876 O\n0.546796 0.555448 0.859124 O\n0.585124 0.010475 0.214367 O\n0.414876 0.510475 0.285633 O\n0.414876 0.989525 0.785633 O\n0.585124 0.489525 0.714367 O\n0.672809 0.007089 0.134777 O\n0.327191 0.507089 0.365223 O\n0.327191 0.992911 0.865223 O\n0.672809 0.492911 0.634777 O\n0.459803 0.747481 0.114162 O\n0.540197 0.247481 0.385838 O\n0.540197 0.252519 0.885838 O\n0.459803 0.752519 0.614162 O\n0.488100 0.796133 0.008434 O\n0.511900 0.296133 0.491566 O\n0.511900 0.203867 0.991566 O\n0.488100 0.703867 0.508434 O\n0.344088 0.080375 0.192041 O\n0.655912 0.580375 0.307959 O\n0.655912 0.919625 0.807959 O\n0.344088 0.419625 0.692041 O\n0.102661 0.101339 0.118246 O\n0.897339 0.601339 0.381754 O\n0.897339 0.898661 0.881754 O\n0.102661 0.398661 0.618246 O\n0.337377 0.024834 0.024517 O\n0.662623 0.524834 0.475483 O\n0.662623 0.975166 0.975483 O\n0.337377 0.475166 0.524517 O\n0.115217 0.108055 0.966647 O\n0.884783 0.608055 0.533353 O\n0.884783 0.891945 0.033353 O\n0.115217 0.391945 0.466647 O\n0.167716 0.844915 0.062990 O\n0.832284 0.344915 0.437010 O\n0.832284 0.155085 0.937010 O\n0.167716 0.655085 0.562990 O\n0.211245 0.627462 0.099430 O\n0.788755 0.127462 0.400570 O\n0.788755 0.372538 0.900570 O\n0.211245 0.872538 0.599430 O\n",
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"elements": [
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"H",
"C",
"O"
],
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"density_atomic": 0.08004474385008978,
"volume": 1798.9938261241434,
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"formula_full": "Zn12 H40 C40 O52",
"formula_reduced": "Zn3H10C10O13",
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"energy": -927.30794369,
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"updated_at": "2021-11-28T01:37:36.085000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:34:29.742000Z",
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},
{
"id": "mp-1076891",
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{
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"nelements": 3,
"elements": [
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],
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"density": 4.165422458213977,
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"updated_at": "2021-11-28T01:36:05.134000Z",
"spacegroup": 29
},
{
"id": "mp-1247650",
"created_at": "2022-09-04T14:44:07.404053Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O80\n1.0\n11.029509 -0.029262 -0.158701\n-0.036767 15.442119 -0.003709\n-0.155288 0.002020 11.158396\nSr Ca Mn Cr O\n4 28 28 4 80\ndirect\n0.000769 0.111922 0.509895 Sr\n0.512662 0.376680 0.992779 Sr\n0.240916 0.389194 0.262999 Sr\n0.229814 0.121280 0.249279 Sr\n0.996643 0.111879 0.008325 Ca\n0.004958 0.612876 0.507183 Ca\n0.998466 0.612418 0.011302 Ca\n0.542900 0.129239 0.481236 Ca\n0.548450 0.127879 0.983138 Ca\n0.542800 0.629766 0.481767 Ca\n0.543451 0.628654 0.982560 Ca\n0.516261 0.372774 0.491632 Ca\n0.520132 0.872793 0.988011 Ca\n0.519425 0.874727 0.489302 Ca\n0.961742 0.385808 0.005598 Ca\n0.957767 0.387216 0.506298 Ca\n0.957542 0.879925 0.008085 Ca\n0.958938 0.882549 0.503304 Ca\n0.234193 0.396427 0.757214 Ca\n0.231778 0.890776 0.271482 Ca\n0.232595 0.891312 0.769867 Ca\n0.758416 0.381963 0.257167 Ca\n0.756918 0.372571 0.756763 Ca\n0.758495 0.872996 0.258759 Ca\n0.753806 0.873842 0.755388 Ca\n0.224684 0.115075 0.744718 Ca\n0.227383 0.619631 0.243310 Ca\n0.224521 0.621720 0.748337 Ca\n0.775741 0.116532 0.251085 Ca\n0.782232 0.121817 0.754454 Ca\n0.781386 0.624375 0.251882 Ca\n0.781536 0.622354 0.754713 Ca\n0.995106 0.993462 0.758964 Mn\n0.995456 0.498376 0.257169 Mn\n0.994121 0.497152 0.754450 Mn\n0.504551 0.987411 0.231578 Mn\n0.505711 0.989573 0.736848 Mn\n0.507748 0.496957 0.238219 Mn\n0.502553 0.492198 0.733895 Mn\n0.245509 0.996478 0.522296 Mn\n0.240533 0.503768 0.017418 Mn\n0.246063 0.504784 0.521430 Mn\n0.746483 0.000887 0.997477 Mn\n0.743755 0.001828 0.499422 Mn\n0.746972 0.503333 0.997983 Mn\n0.742831 0.503498 0.498940 Mn\n0.270561 0.247354 0.473061 Mn\n0.271922 0.744898 0.959834 Mn\n0.275024 0.742665 0.459209 Mn\n0.759516 0.248390 0.004575 Mn\n0.752167 0.248895 0.504650 Mn\n0.756569 0.746656 0.000791 Mn\n0.756392 0.746554 0.503438 Mn\n0.997804 0.254112 0.764838 Mn\n0.996345 0.752336 0.261963 Mn\n0.994855 0.752740 0.760049 Mn\n0.517660 0.251527 0.252763 Mn\n0.507312 0.248089 0.752404 Mn\n0.512815 0.746754 0.249336 Mn\n0.512068 0.746150 0.749386 Mn\n0.994842 0.996503 0.254630 Cr\n0.238412 0.995987 0.019007 Cr\n0.266709 0.241096 0.946561 Cr\n0.985505 0.253326 0.271796 Cr\n0.594283 0.251424 0.097694 O\n0.582765 0.254376 0.597146 O\n0.587583 0.754406 0.091062 O\n0.585703 0.755224 0.592380 O\n0.401038 0.199584 0.358046 O\n0.394746 0.181999 0.859961 O\n0.399960 0.679157 0.348021 O\n0.399996 0.683718 0.851411 O\n0.905580 0.237596 0.406615 O\n0.910399 0.236793 0.921006 O\n0.905800 0.733841 0.418723 O\n0.907272 0.733647 0.917864 O\n0.146217 0.252937 0.326156 O\n0.175095 0.255544 0.799766 O\n0.164659 0.751870 0.308819 O\n0.162283 0.754088 0.807744 O\n0.660230 0.226069 0.355135 O\n0.658627 0.229657 0.856147 O\n0.659851 0.727206 0.355932 O\n0.659510 0.725330 0.853479 O\n0.865277 0.276523 0.151034 O\n0.864082 0.272437 0.646748 O\n0.856292 0.771001 0.149875 O\n0.856280 0.773370 0.649597 O\n0.356846 0.512127 0.154044 O\n0.346898 0.513627 0.669225 O\n0.350314 0.006093 0.161229 O\n0.346474 0.003571 0.670480 O\n0.851919 0.484942 0.138039 O\n0.845332 0.481150 0.640608 O\n0.849845 0.978860 0.141736 O\n0.856473 0.983043 0.647891 O\n0.148213 0.005542 0.373198 O\n0.148562 0.008793 0.867045 O\n0.157268 0.512756 0.373044 O\n0.153842 0.508879 0.868765 O\n0.622572 0.025902 0.344330 O\n0.632908 0.024716 0.848903 O\n0.634422 0.527735 0.349437 O\n0.626625 0.522162 0.848757 O\n0.879508 0.012115 0.389515 O\n0.886582 0.014751 0.894851 O\n0.885273 0.518559 0.394099 O\n0.886719 0.518101 0.890610 O\n0.098010 0.475495 0.122462 O\n0.096564 0.473525 0.621208 O\n0.102699 0.970130 0.115807 O\n0.098977 0.970136 0.625767 O\n0.602320 0.500207 0.093801 O\n0.588475 0.496828 0.584731 O\n0.595020 0.995688 0.085130 O\n0.592590 0.996828 0.587717 O\n0.987734 0.378635 0.300526 O\n0.995634 0.375558 0.798483 O\n0.994965 0.873178 0.296349 O\n0.991358 0.874650 0.801084 O\n0.481723 0.376945 0.281136 O\n0.463455 0.373756 0.775924 O\n0.475415 0.871960 0.284638 O\n0.481800 0.870866 0.782412 O\n0.994958 0.128021 0.221529 O\n0.003172 0.127592 0.732640 O\n0.000469 0.627566 0.222070 O\n0.999507 0.628021 0.718330 O\n0.216482 0.138887 0.027562 O\n0.233000 0.128962 0.538029 O\n0.215714 0.633722 0.035565 O\n0.220279 0.633847 0.541229 O\n0.757618 0.125156 0.037918 O\n0.753105 0.124806 0.540717 O\n0.753523 0.625529 0.038872 O\n0.749504 0.625687 0.544575 O\n0.299493 0.377489 0.499786 O\n0.280541 0.360461 0.998065 O\n0.299585 0.875529 0.486352 O\n0.299499 0.877229 0.982436 O\n0.738119 0.378386 0.466312 O\n0.745637 0.377569 0.966718 O\n0.740865 0.874196 0.468603 O\n0.741824 0.872493 0.964614 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Ca28 Mn28 Cr4 O80",
"formula_reduced": "SrCa7Mn7CrO20",
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{
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"updated_at": "2021-11-28T01:37:27.330000Z",
"spacegroup": 61
},
{
"id": "mp-1076147",
"created_at": "2022-09-04T14:41:24.515910Z",
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{
"id": "mp-1076409",
"created_at": "2022-09-04T14:39:24.069657Z",
"structure_string": "Sr32 Mn4 Fe28 O80\n1.0\n-0.000973 0.000000 11.208160\n11.469633 0.000000 -0.001008\n-5.734330 15.843170 -5.603576\nSr Mn Fe O\n32 4 28 80\ndirect\n0.306366 0.063331 0.109157 Sr\n0.305932 0.061530 0.608881 Sr\n0.306356 0.563510 0.108827 Sr\n0.306494 0.559543 0.608288 Sr\n0.806163 0.063437 0.109206 Sr\n0.806438 0.063683 0.608810 Sr\n0.805851 0.563542 0.108775 Sr\n0.807059 0.561894 0.608406 Sr\n0.197137 0.436174 0.391015 Sr\n0.197133 0.437910 0.890495 Sr\n0.197205 0.936894 0.390955 Sr\n0.197624 0.937816 0.892077 Sr\n0.697166 0.436316 0.391067 Sr\n0.697997 0.438713 0.890352 Sr\n0.697258 0.936751 0.390972 Sr\n0.698874 0.938631 0.892542 Sr\n0.056286 0.295779 0.109028 Sr\n0.056638 0.297416 0.609505 Sr\n0.056099 0.795249 0.108933 Sr\n0.055547 0.795739 0.607923 Sr\n0.556250 0.295939 0.109045 Sr\n0.557646 0.298361 0.609648 Sr\n0.556122 0.795158 0.108985 Sr\n0.556331 0.796088 0.607458 Sr\n0.447075 0.204766 0.391225 Sr\n0.447051 0.202649 0.891119 Sr\n0.446957 0.704231 0.390794 Sr\n0.448206 0.701255 0.891712 Sr\n0.947529 0.204683 0.391173 Sr\n0.947627 0.204872 0.891190 Sr\n0.947209 0.704174 0.390843 Sr\n0.948653 0.703488 0.891594 Sr\n0.111453 0.595869 0.750000 Mn\n0.610410 0.598970 0.750000 Mn\n0.361962 0.404226 0.750000 Mn\n0.360894 0.902419 0.750000 Mn\n0.004490 0.000037 0.000375 Fe\n0.004028 0.000191 0.499612 Fe\n0.004093 0.499592 0.999493 Fe\n0.004416 0.500066 0.500792 Fe\n0.503762 0.000131 0.000013 Fe\n0.504066 0.000494 0.499859 Fe\n0.503246 0.499085 0.998600 Fe\n0.504346 0.500231 0.500997 Fe\n0.254416 0.250579 0.000388 Fe\n0.254647 0.250485 0.501400 Fe\n0.253624 0.749274 0.999208 Fe\n0.253750 0.750119 0.499987 Fe\n0.754206 0.250635 0.000141 Fe\n0.754600 0.250099 0.500507 Fe\n0.753350 0.749234 0.999003 Fe\n0.754115 0.749662 0.499625 Fe\n0.107755 0.090648 0.249913 Fe\n0.108741 0.087615 0.750000 Fe\n0.107785 0.590683 0.250034 Fe\n0.607751 0.090649 0.249966 Fe\n0.609450 0.090359 0.750000 Fe\n0.607842 0.590735 0.250087 Fe\n0.357784 0.409338 0.249997 Fe\n0.357802 0.909338 0.250029 Fe\n0.857772 0.409309 0.249971 Fe\n0.859551 0.411073 0.750000 Fe\n0.857787 0.909340 0.250003 Fe\n0.858409 0.909352 0.750000 Fe\n0.123742 0.120673 0.490560 O\n0.124074 0.121466 0.990805 O\n0.124001 0.621671 0.491210 O\n0.124169 0.621487 0.991907 O\n0.624281 0.121402 0.491074 O\n0.624823 0.122256 0.991359 O\n0.624140 0.622145 0.491654 O\n0.624937 0.622479 0.992579 O\n0.133119 0.378109 0.009006 O\n0.132330 0.377659 0.507492 O\n0.133105 0.879068 0.009385 O\n0.132527 0.878774 0.508462 O\n0.632956 0.377917 0.008614 O\n0.633162 0.377491 0.508254 O\n0.632535 0.879000 0.008589 O\n0.633318 0.878400 0.509178 O\n0.374342 0.119303 0.491386 O\n0.374065 0.120312 0.991538 O\n0.373947 0.620412 0.491411 O\n0.374839 0.620167 0.992508 O\n0.874113 0.119103 0.490994 O\n0.874140 0.119222 0.990822 O\n0.873721 0.619683 0.490615 O\n0.874908 0.619237 0.991746 O\n0.383182 0.380113 0.009440 O\n0.382358 0.379899 0.507421 O\n0.382791 0.880461 0.008790 O\n0.383464 0.880897 0.508641 O\n0.883207 0.380327 0.008926 O\n0.882263 0.379580 0.508093 O\n0.882486 0.880491 0.008346 O\n0.883268 0.880661 0.509195 O\n0.081082 0.095791 0.140101 O\n0.082236 0.095532 0.640996 O\n0.081644 0.595949 0.140699 O\n0.075234 0.585872 0.635086 O\n0.581299 0.095991 0.140344 O\n0.581644 0.096201 0.640428 O\n0.581923 0.596217 0.141049 O\n0.574300 0.586576 0.634984 O\n0.441098 0.404199 0.359343 O\n0.440975 0.413678 0.865536 O\n0.441214 0.904114 0.359695 O\n0.438685 0.913830 0.863823 O\n0.940766 0.403933 0.359213 O\n0.942480 0.404791 0.860046 O\n0.940765 0.903891 0.359578 O\n0.940658 0.903688 0.859541 O\n0.331187 0.294313 0.140422 O\n0.325439 0.298142 0.634464 O\n0.331553 0.794720 0.140787 O\n0.324863 0.800007 0.636177 O\n0.831519 0.294419 0.140305 O\n0.832435 0.294745 0.639954 O\n0.831756 0.794856 0.140657 O\n0.831116 0.794146 0.640459 O\n0.190874 0.205167 0.358951 O\n0.191240 0.204536 0.859004 O\n0.190955 0.705647 0.359656 O\n0.190148 0.700786 0.864914 O\n0.690945 0.205250 0.359301 O\n0.691216 0.205773 0.859572 O\n0.690981 0.705690 0.359899 O\n0.689316 0.701592 0.865016 O\n0.436539 0.059984 0.250053 O\n0.441133 0.055725 0.750000 O\n0.436484 0.559948 0.249988 O\n0.440139 0.564134 0.750000 O\n0.936496 0.059960 0.250012 O\n0.936458 0.060215 0.750000 O\n0.936486 0.559931 0.249947 O\n0.933710 0.563376 0.750000 O\n0.186530 0.440108 0.250030 O\n0.190449 0.442096 0.750000 O\n0.186492 0.940024 0.249917 O\n0.183637 0.935127 0.750000 O\n0.686574 0.440107 0.250083 O\n0.691486 0.441359 0.750000 O\n0.686500 0.940078 0.249970 O\n0.686441 0.938562 0.750000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Sr",
"density": 4.783594707635501,
"density_atomic": 0.07070279285304043,
"volume": 2036.6946507942305,
"volume_molar": 8.517542966820765,
"formula_full": "Sr32 Mn4 Fe28 O80",
"formula_reduced": "Sr8MnFe7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1067.01836831,
"energy_per_atom": -7.409849779930555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.21836831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6785464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.514000Z",
"spacegroup": 8
},
{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 4.002736137459675,
"density_atomic": 0.0816189682093287,
"volume": 1764.2957655465855,
"volume_molar": 7.378359334995483,
"formula_full": "Mn32 As16 H16 O80",
"formula_reduced": "Mn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -1086.1699127000002,
"energy_per_atom": -7.542846615972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -977.8339127,
"band_gap": 1.654,
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"is_magnetic": true,
"total_magnetization": 160.0501112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
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{
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}