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{
"count": 146323,
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"results": [
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
"energy_per_atom": -8.008140446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"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",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"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,
"energy_per_atom": -7.32976987701389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.08686229,
"band_gap": 0.0575000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.1603448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.915000Z",
"spacegroup": 1
},
{
"id": "mp-1246972",
"created_at": "2022-09-04T14:39:39.470276Z",
"structure_string": "Sr32 Mn32 O79\n1.0\n-5.730657 -9.925788 -0.000000\n-5.237628 9.641138 -0.000000\n0.000000 -0.000000 -18.872553\nSr Mn O\n32 32 79\ndirect\n0.999939 0.999878 0.005799 Sr\n0.000007 0.000014 0.497186 Sr\n0.001260 0.502443 0.000247 Sr\n0.000125 0.500077 0.498754 Sr\n0.498018 0.996036 0.019766 Sr\n0.499805 -0.000391 0.497193 Sr\n0.501183 0.502443 0.000247 Sr\n0.499952 0.500077 0.498754 Sr\n0.000007 0.000014 0.252814 Sr\n0.999939 0.999878 0.744201 Sr\n0.000125 0.500077 0.251246 Sr\n0.001260 0.502443 0.749753 Sr\n0.499805 -0.000391 0.252807 Sr\n0.498018 0.996036 0.730234 Sr\n0.499952 0.500077 0.251246 Sr\n0.501183 0.502443 0.749753 Sr\n0.341459 0.183294 0.375000 Sr\n0.324678 0.179962 0.875000 Sr\n0.340540 0.681081 0.375000 Sr\n0.346092 0.692184 0.875000 Sr\n0.841833 0.183294 0.375000 Sr\n0.855282 0.179962 0.875000 Sr\n0.840982 0.681965 0.375000 Sr\n0.844993 0.689987 0.875000 Sr\n0.158520 0.317039 0.124840 Sr\n0.158520 0.317039 0.625160 Sr\n0.155534 0.815660 0.125491 Sr\n0.155534 0.815660 0.624509 Sr\n0.660810 0.321619 0.126453 Sr\n0.660810 0.321619 0.623547 Sr\n0.660127 0.815660 0.125491 Sr\n0.660127 0.815660 0.624509 Sr\n0.340197 0.178748 0.189464 Mn\n0.339061 0.176376 0.693020 Mn\n0.338215 0.676431 0.191358 Mn\n0.336914 0.673829 0.691027 Mn\n0.838550 0.178748 0.189464 Mn\n0.837314 0.176376 0.693020 Mn\n0.839358 0.678717 0.190763 Mn\n0.837877 0.675755 0.691867 Mn\n0.161267 0.322534 0.441328 Mn\n0.162831 0.325660 0.941316 Mn\n0.161362 0.822510 0.441007 Mn\n0.164670 0.825970 0.941057 Mn\n0.661280 0.322558 0.441136 Mn\n0.662812 0.325622 0.941963 Mn\n0.661148 0.822510 0.441007 Mn\n0.661301 0.825970 0.941057 Mn\n0.339061 0.176376 0.056980 Mn\n0.340197 0.178748 0.560536 Mn\n0.336914 0.673829 0.058973 Mn\n0.338215 0.676431 0.558642 Mn\n0.837314 0.176376 0.056980 Mn\n0.838550 0.178748 0.560536 Mn\n0.837877 0.675755 0.058133 Mn\n0.839358 0.678717 0.559237 Mn\n0.161267 0.322534 0.308672 Mn\n0.162831 0.325660 0.808684 Mn\n0.161362 0.822510 0.308993 Mn\n0.164670 0.825970 0.808943 Mn\n0.661280 0.322558 0.308864 Mn\n0.662812 0.325622 0.808037 Mn\n0.661148 0.822510 0.308993 Mn\n0.661301 0.825970 0.808943 Mn\n0.097190 0.415614 0.375000 O\n0.099007 0.416614 0.875000 O\n0.097884 0.914844 0.375000 O\n0.098616 0.914834 0.875000 O\n0.597787 0.414929 0.375000 O\n0.590530 0.402082 0.875000 O\n0.597499 0.914616 0.375000 O\n0.601914 0.925152 0.875000 O\n0.429030 0.347385 0.121975 O\n0.429030 0.347385 0.628025 O\n0.422525 0.845051 0.125856 O\n0.422525 0.845051 0.624144 O\n0.918355 0.347385 0.121975 O\n0.918355 0.347385 0.628025 O\n0.923992 0.847983 0.124843 O\n0.923992 0.847983 0.625157 O\n0.318424 0.415614 0.375000 O\n0.317607 0.416614 0.875000 O\n0.317117 0.914616 0.375000 O\n0.323238 0.925152 0.875000 O\n0.817142 0.414929 0.375000 O\n0.811552 0.402082 0.875000 O\n0.816960 0.914844 0.375000 O\n0.816218 0.914834 0.875000 O\n0.403145 0.084739 0.122714 O\n0.403145 0.084739 0.627286 O\n0.401271 0.583342 0.125335 O\n0.401271 0.583342 0.624665 O\n0.901865 0.085918 0.122588 O\n0.901865 0.085918 0.627413 O\n0.902217 0.585690 0.125367 O\n0.902217 0.585690 0.624633 O\n0.076296 0.152592 0.375000 O\n0.077454 0.154907 0.875000 O\n0.076066 0.652729 0.375000 O\n0.079567 0.655265 0.875000 O\n0.576298 0.152596 0.375000 O\n0.576663 0.652729 0.375000 O\n0.575697 0.655265 0.875000 O\n0.184053 0.085918 0.122588 O\n0.184053 0.085918 0.627413 O\n0.182071 0.583342 0.125335 O\n0.182071 0.583342 0.624665 O\n0.681594 0.084739 0.122714 O\n0.681594 0.084739 0.627286 O\n0.683472 0.585690 0.125367 O\n0.683472 0.585690 0.624633 O\n0.250995 0.251280 0.999253 O\n0.250516 0.249858 0.501395 O\n0.249615 0.749680 0.000727 O\n0.249946 0.750227 0.499996 O\n0.739045 0.232216 0.992920 O\n0.749600 0.249733 0.500548 O\n0.749785 0.751042 0.999919 O\n0.750661 0.751467 0.500146 O\n0.999342 0.249858 0.501395 O\n0.000285 0.251280 0.999253 O\n0.000805 0.751467 0.500146 O\n0.001257 0.751042 0.999919 O\n0.500133 0.249733 0.500548 O\n0.493171 0.232216 0.992920 O\n0.500281 0.750227 0.499996 O\n0.500066 0.749680 0.000727 O\n0.250516 0.249858 0.248605 O\n0.250995 0.251280 0.750747 O\n0.249946 0.750227 0.250004 O\n0.249615 0.749680 0.749273 O\n0.749600 0.249733 0.249452 O\n0.739045 0.232216 0.757080 O\n0.750661 0.751467 0.249854 O\n0.749785 0.751042 0.750081 O\n0.999342 0.249858 0.248605 O\n0.000285 0.251280 0.750747 O\n0.000805 0.751467 0.249854 O\n0.001257 0.751042 0.750081 O\n0.500133 0.249733 0.249452 O\n0.493171 0.232216 0.757080 O\n0.500281 0.750227 0.250004 O\n0.500066 0.749680 0.749273 O\n",
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"elements": [
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"chemical_system": "Mn-O-Sr",
"density": 4.779995801380489,
"density_atomic": 0.07065747857449912,
"volume": 2023.8480467318839,
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"formula_full": "Sr32 Mn32 O79",
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"updated_at": "2021-11-28T01:34:36.233000Z",
"spacegroup": 38
},
{
"id": "mp-850007",
"created_at": "2022-09-04T14:43:52.988048Z",
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"elements": [
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"P",
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],
"chemical_system": "Li-O-P-V",
"density": 3.001515920351889,
"density_atomic": 0.08224097071381997,
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"formula_full": "Li7 V16 P24 O96",
"formula_reduced": "Li7V16(PO4)24",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:35:48.270000Z",
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{
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"structure_string": "Mo8 P9 H56 N12 Cl1 O56\n1.0\n9.821786 0.000000 0.000000\n0.000000 9.821786 0.000000\n0.000000 0.000000 14.841888\nMo P H N Cl O\n8 9 56 12 1 56\ndirect\n0.143910 0.370486 0.837553 Mo\n0.648174 0.123750 0.806592 Mo\n0.629514 0.143910 0.162447 Mo\n0.351826 0.876250 0.806592 Mo\n0.856090 0.629514 0.837553 Mo\n0.370486 0.856090 0.162447 Mo\n0.123750 0.351826 0.193408 Mo\n0.876250 0.648174 0.193408 Mo\n0.648238 0.822441 0.691404 P\n0.649568 0.858837 0.300086 P\n0.350432 0.141163 0.300086 P\n0.822441 0.351762 0.308596 P\n0.141163 0.649568 0.699914 P\n0.351762 0.177559 0.691404 P\n0.500000 0.500000 0.500000 P\n0.858837 0.350432 0.699914 P\n0.177559 0.648238 0.308596 P\n0.585532 0.512392 0.201868 H\n0.086564 0.998715 0.703415 H\n0.689407 0.046538 0.588348 H\n0.326738 0.665177 0.418608 H\n0.633298 0.893609 0.051994 H\n0.489956 0.585425 0.281696 H\n0.001285 0.086564 0.296585 H\n0.510044 0.414575 0.281696 H\n0.487608 0.585532 0.798132 H\n0.310593 0.953462 0.588348 H\n0.240456 0.123225 0.974954 H\n0.366702 0.106391 0.051994 H\n0.106391 0.633298 0.948006 H\n0.111859 0.220979 0.498846 H\n0.334823 0.326738 0.581392 H\n0.687373 0.735651 0.021641 H\n0.001897 0.085508 0.783483 H\n0.512392 0.414468 0.798132 H\n0.046538 0.310593 0.411652 H\n0.673262 0.334823 0.418608 H\n0.646083 0.011066 0.479578 H\n0.011066 0.353917 0.520422 H\n0.876775 0.240456 0.025046 H\n0.312627 0.264349 0.021641 H\n0.759544 0.876775 0.974954 H\n0.998103 0.914492 0.783483 H\n0.988934 0.646083 0.520422 H\n0.953462 0.689407 0.411652 H\n0.414468 0.487608 0.201868 H\n0.400729 0.168151 0.949540 H\n0.893609 0.366702 0.948006 H\n0.888141 0.779021 0.498846 H\n0.779021 0.111859 0.501154 H\n0.569207 0.750320 0.421092 H\n0.264349 0.687373 0.978359 H\n0.830444 0.619762 0.477079 H\n0.750320 0.430793 0.578908 H\n0.619762 0.169556 0.522921 H\n0.913436 0.001285 0.703415 H\n0.380238 0.830444 0.522921 H\n0.831849 0.400729 0.050460 H\n0.168151 0.599271 0.050460 H\n0.353917 0.988934 0.479578 H\n0.085508 0.998103 0.216517 H\n0.430793 0.249680 0.421092 H\n0.665177 0.673262 0.581392 H\n0.998715 0.913436 0.296585 H\n0.220979 0.888141 0.501154 H\n0.169556 0.380238 0.477079 H\n0.249680 0.569207 0.578908 H\n0.599271 0.831849 0.949540 H\n0.914492 0.001897 0.216517 H\n0.123225 0.759544 0.025046 H\n0.585425 0.510044 0.718304 H\n0.414575 0.489956 0.718304 H\n0.735651 0.312627 0.978359 H\n0.165478 0.670888 0.000060 N\n0.914350 0.682176 0.477186 N\n0.000000 0.000000 0.257114 N\n0.500000 0.500000 0.241987 N\n0.085650 0.317824 0.477186 N\n0.500000 0.500000 0.758013 N\n0.317824 0.914350 0.522814 N\n0.670888 0.834522 0.999940 N\n0.834522 0.329112 0.000060 N\n0.000000 0.000000 0.742886 N\n0.329112 0.165478 0.999940 N\n0.682176 0.085650 0.522814 N\n0.000000 0.000000 0.500000 Cl\n0.010195 0.331310 0.714860 O\n0.596735 0.269018 0.866458 O\n0.790712 0.467238 0.751055 O\n0.783962 0.781913 0.276284 O\n0.493099 0.812767 0.697155 O\n0.742493 0.580268 0.921462 O\n0.781913 0.216038 0.723716 O\n0.370322 0.472552 0.558276 O\n0.948355 0.765486 0.119794 O\n0.000000 0.500000 0.872271 O\n0.693219 0.773189 0.594699 O\n0.257507 0.419732 0.921462 O\n0.269826 0.714649 0.236317 O\n0.209288 0.532762 0.751055 O\n0.224285 0.929683 0.115869 O\n0.580268 0.257507 0.078538 O\n0.629678 0.527448 0.558276 O\n0.668690 0.010195 0.285140 O\n0.070317 0.224285 0.884131 O\n0.775715 0.070317 0.115869 O\n0.765486 0.051645 0.880206 O\n0.376030 0.162699 0.405261 O\n0.331310 0.989805 0.285140 O\n0.030696 0.702636 0.301680 O\n0.218087 0.783962 0.723716 O\n0.216038 0.218087 0.276284 O\n0.623970 0.837301 0.405261 O\n0.969304 0.297364 0.301680 O\n0.234514 0.948355 0.880206 O\n0.527448 0.370322 0.441724 O\n0.051645 0.234514 0.119794 O\n0.472552 0.629678 0.441724 O\n0.285351 0.269826 0.763683 O\n0.837301 0.376030 0.594739 O\n0.226811 0.693219 0.405301 O\n0.500000 0.000000 0.835242 O\n0.419732 0.742493 0.078538 O\n0.000000 0.500000 0.164758 O\n0.730982 0.596735 0.133542 O\n0.989805 0.668690 0.714860 O\n0.812767 0.506901 0.302845 O\n0.506901 0.187233 0.697155 O\n0.306781 0.226811 0.594699 O\n0.929683 0.775715 0.884131 O\n0.269018 0.403265 0.133542 O\n0.730174 0.285351 0.236317 O\n0.500000 0.000000 0.127729 O\n0.162699 0.623970 0.594739 O\n0.187233 0.493099 0.302845 O\n0.532762 0.790712 0.248945 O\n0.297364 0.030696 0.698320 O\n0.773189 0.306781 0.405301 O\n0.714649 0.730174 0.763683 O\n0.702636 0.969304 0.698320 O\n0.467238 0.209288 0.248945 O\n0.403265 0.730982 0.866458 O\n",
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"formula_full": "Mo8 P9 H56 N12 Cl1 O56",
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{
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"id": "mp-1197586",
"created_at": "2022-09-04T14:45:08.850964Z",
"structure_string": "Ho26 Zn116\n1.0\n0.000000 0.000000 -13.974474\n-7.151433 -12.386740 0.000000\n-7.151433 12.386740 -0.000000\nHo Zn\n26 116\ndirect\n0.500000 0.000000 0.000000 Ho\n-0.000000 0.000000 0.000000 Ho\n0.750000 0.455823 0.911645 Ho\n0.750000 0.455822 0.544178 Ho\n0.750000 0.088355 0.544177 Ho\n0.250000 0.544177 0.088355 Ho\n0.250000 0.544178 0.455822 Ho\n0.250000 0.911645 0.455823 Ho\n0.750000 0.128036 0.256066 Ho\n0.750000 0.128040 0.871960 Ho\n0.750000 0.743934 0.871964 Ho\n0.250000 0.871964 0.743934 Ho\n0.250000 0.871960 0.128040 Ho\n0.250000 0.256066 0.128036 Ho\n0.552109 0.794182 0.588364 Ho\n0.552107 0.794185 0.205815 Ho\n0.552109 0.411636 0.205818 Ho\n0.447891 0.205818 0.411636 Ho\n0.447893 0.205815 0.794185 Ho\n0.447891 0.588364 0.794182 Ho\n0.052109 0.205818 0.411636 Ho\n0.052107 0.205815 0.794185 Ho\n0.052109 0.588364 0.794182 Ho\n0.947891 0.794182 0.588364 Ho\n0.947893 0.794185 0.205815 Ho\n0.947891 0.411636 0.205818 Ho\n0.750000 0.000002 0.999999 Zn\n0.250000 0.999999 0.000002 Zn\n0.250000 0.666674 0.333326 Zn\n0.750000 0.333326 0.666674 Zn\n0.596051 0.666676 0.333324 Zn\n0.403949 0.333324 0.666676 Zn\n0.096051 0.333324 0.666676 Zn\n0.903949 0.666676 0.333324 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n-0.000000 0.500000 0.000000 Zn\n-0.000000 0.500000 0.500000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.750000 0.730393 0.460785 Zn\n0.750000 0.730397 0.269603 Zn\n0.750000 0.539215 0.269607 Zn\n0.250000 0.269607 0.539215 Zn\n0.250000 0.269603 0.730397 Zn\n0.250000 0.460785 0.730393 Zn\n0.499999 0.798838 0.999998 Zn\n0.500000 0.201162 0.201162 Zn\n0.500001 0.999998 0.798838 Zn\n0.500001 0.201162 0.000002 Zn\n0.499999 0.000002 0.201162 Zn\n0.500000 0.798838 0.798838 Zn\n0.999999 0.201162 0.000002 Zn\n-0.000000 0.798838 0.798838 Zn\n0.000001 0.000002 0.201162 Zn\n0.000001 0.798838 0.999998 Zn\n0.999999 0.999998 0.798838 Zn\n-0.000000 0.201162 0.201162 Zn\n0.750000 0.915696 0.634574 Zn\n0.750000 0.718876 0.084300 Zn\n0.750000 0.365424 0.281121 Zn\n0.750000 0.718879 0.634576 Zn\n0.750000 0.365426 0.084304 Zn\n0.750000 0.915700 0.281124 Zn\n0.250000 0.084304 0.365426 Zn\n0.250000 0.281124 0.915700 Zn\n0.250000 0.634576 0.718879 Zn\n0.250000 0.281121 0.365424 Zn\n0.250000 0.634574 0.915696 Zn\n0.250000 0.084300 0.718876 Zn\n0.656832 0.905017 0.810034 Zn\n0.656832 0.905018 0.094982 Zn\n0.656832 0.189966 0.094983 Zn\n0.343168 0.094983 0.189966 Zn\n0.343168 0.094982 0.905018 Zn\n0.343168 0.810034 0.905017 Zn\n0.156832 0.094983 0.189966 Zn\n0.156832 0.094982 0.905018 Zn\n0.156832 0.810034 0.905017 Zn\n0.843168 0.905017 0.810034 Zn\n0.843168 0.905018 0.094982 Zn\n0.843168 0.189966 0.094983 Zn\n0.141858 0.436760 0.873522 Zn\n0.141853 0.436754 0.563246 Zn\n0.141858 0.126478 0.563240 Zn\n0.858142 0.563240 0.126478 Zn\n0.858147 0.563246 0.436754 Zn\n0.858142 0.873522 0.436760 Zn\n0.641858 0.563240 0.126478 Zn\n0.641853 0.563246 0.436754 Zn\n0.641858 0.873522 0.436760 Zn\n0.358142 0.436760 0.873522 Zn\n0.358147 0.436754 0.563246 Zn\n0.358142 0.126478 0.563240 Zn\n0.551006 0.398649 0.797297 Zn\n0.550995 0.398647 0.601353 Zn\n0.551006 0.202703 0.601351 Zn\n0.448994 0.601351 0.202703 Zn\n0.449005 0.601353 0.398647 Zn\n0.448994 0.797297 0.398649 Zn\n0.051006 0.601351 0.202703 Zn\n0.050995 0.601353 0.398647 Zn\n0.051006 0.797297 0.398649 Zn\n0.948994 0.398649 0.797297 Zn\n0.949005 0.398647 0.601353 Zn\n0.948994 0.202703 0.601351 Zn\n0.157099 0.764228 0.528452 Zn\n0.157095 0.764229 0.235771 Zn\n0.157099 0.471548 0.235772 Zn\n0.842901 0.235772 0.471548 Zn\n0.842905 0.235771 0.764229 Zn\n0.842901 0.528452 0.764228 Zn\n0.657099 0.235772 0.471548 Zn\n0.657095 0.235771 0.764229 Zn\n0.657099 0.528452 0.764228 Zn\n0.342901 0.764228 0.528452 Zn\n0.342905 0.764229 0.235771 Zn\n0.342901 0.471548 0.235772 Zn\n0.602571 0.634329 0.963774 Zn\n0.602573 0.329445 0.365671 Zn\n0.602572 0.036224 0.670553 Zn\n0.602572 0.329447 0.963776 Zn\n0.602571 0.036226 0.365671 Zn\n0.602573 0.634329 0.670555 Zn\n0.397429 0.365671 0.036226 Zn\n0.397427 0.670555 0.634329 Zn\n0.397428 0.963776 0.329447 Zn\n0.397428 0.670553 0.036224 Zn\n0.397429 0.963774 0.634329 Zn\n0.397427 0.365671 0.329445 Zn\n0.102571 0.365671 0.036226 Zn\n0.102573 0.670555 0.634329 Zn\n0.102572 0.963776 0.329447 Zn\n0.102572 0.670553 0.036224 Zn\n0.102571 0.963774 0.634329 Zn\n0.102573 0.365671 0.329445 Zn\n0.897429 0.634329 0.963774 Zn\n0.897427 0.329445 0.365671 Zn\n0.897428 0.036224 0.670553 Zn\n0.897428 0.329447 0.963776 Zn\n0.897429 0.036226 0.365671 Zn\n0.897427 0.634329 0.670555 Zn\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Ho",
"Zn"
],
"chemical_system": "Ho-Zn",
"density": 7.965082506909298,
"density_atomic": 0.05735519792030818,
"volume": 2475.8000172416982,
"volume_molar": 10.499729716506996,
"formula_full": "Ho26 Zn116",
"formula_reduced": "Ho13Zn58",
"formula_anonymous": "A13B58",
"energy": -310.90401379,
"energy_per_atom": -2.1894648858450707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.90401379,
"band_gap": 0.0285999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.806000Z",
"spacegroup": 194
}
]
}