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{
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"results": [
{
"id": "mp-685296",
"created_at": "2022-09-04T14:47:20.961091Z",
"structure_string": "Sm10 Mo72 Se96\n1.0\n6.804622 0.002268 0.172295\n0.007624 57.127073 58.221428\n-0.001892 0.000339 9.703252\nSm Mo Se\n10 72 96\ndirect\n0.000000 0.083333 0.000004 Sm\n0.999864 0.249821 0.001278 Sm\n0.999722 0.333307 0.000216 Sm\n0.000064 0.416681 0.999890 Sm\n-0.000001 0.500001 0.999988 Sm\n0.000015 0.583339 -0.000039 Sm\n0.999989 0.666661 0.000035 Sm\n0.999918 0.749978 0.000160 Sm\n0.000304 0.833366 0.999737 Sm\n0.000125 0.916845 0.998723 Sm\n0.232799 0.072060 0.559494 Mo\n0.234659 0.155424 0.557066 Mo\n0.232886 0.238484 0.559976 Mo\n0.233926 0.321880 0.559957 Mo\n0.234492 0.405284 0.559852 Mo\n0.234354 0.488596 0.559974 Mo\n0.234297 0.571927 0.560013 Mo\n0.234214 0.655277 0.559848 Mo\n0.234946 0.738630 0.559763 Mo\n0.234107 0.821909 0.560055 Mo\n0.424088 0.026841 0.233323 Mo\n0.233360 0.905443 0.559849 Mo\n0.422662 0.110435 0.235733 Mo\n0.444508 0.015681 0.577828 Mo\n0.234559 0.988809 0.556838 Mo\n0.424337 0.193493 0.233315 Mo\n0.439272 0.099209 0.575207 Mo\n0.423704 0.277094 0.234677 Mo\n0.444336 0.182289 0.578287 Mo\n0.423413 0.360412 0.234826 Mo\n0.440456 0.265767 0.576982 Mo\n0.423292 0.443753 0.234786 Mo\n0.440549 0.349028 0.576626 Mo\n0.423278 0.527103 0.234796 Mo\n0.440139 0.432388 0.577014 Mo\n0.423305 0.610445 0.234672 Mo\n0.440120 0.515725 0.576816 Mo\n0.423324 0.693766 0.234742 Mo\n0.560694 0.067451 0.424823 Mo\n0.440099 0.599066 0.576814 Mo\n0.423207 0.777068 0.235277 Mo\n0.555466 0.150985 0.422269 Mo\n0.440202 0.682418 0.576783 Mo\n0.577277 0.056233 0.764263 Mo\n0.423336 0.860425 0.234860 Mo\n0.561665 0.234088 0.424907 Mo\n0.440200 0.765723 0.576735 Mo\n0.575857 0.139832 0.766544 Mo\n0.422194 0.943887 0.234882 Mo\n0.559704 0.317630 0.423565 Mo\n0.440201 0.849025 0.576547 Mo\n0.577852 0.222781 0.765411 Mo\n0.559836 0.400917 0.423224 Mo\n0.438321 0.932559 0.574943 Mo\n0.576605 0.306233 0.765178 Mo\n0.559845 0.484271 0.423192 Mo\n0.576804 0.389561 0.765174 Mo\n0.559875 0.567596 0.423218 Mo\n0.576672 0.472905 0.765185 Mo\n0.559987 0.650935 0.423085 Mo\n0.576676 0.556223 0.765291 Mo\n0.559813 0.734307 0.423002 Mo\n0.576792 0.639551 0.765349 Mo\n0.559417 0.817633 0.423391 Mo\n0.576655 0.722944 0.764810 Mo\n0.559497 0.900917 0.422916 Mo\n0.576619 0.806266 0.765045 Mo\n0.765459 0.011237 0.442972 Mo\n0.555657 0.984372 0.421733 Mo\n0.576222 0.889590 0.765252 Mo\n0.767227 0.094604 0.440553 Mo\n0.575652 0.973164 0.766718 Mo\n0.765408 0.177849 0.443228 Mo\n0.766663 0.261239 0.440066 Mo\n0.766012 0.344747 0.440032 Mo\n0.765527 0.428052 0.440120 Mo\n0.765692 0.511398 0.440090 Mo\n0.765755 0.594734 0.440025 Mo\n0.765631 0.678081 0.439937 Mo\n0.764981 0.761374 0.440212 Mo\n0.766080 0.844770 0.440118 Mo\n0.766959 0.928208 0.440016 Mo\n0.122757 0.031719 0.376178 Se\n0.123697 0.114726 0.374908 Se\n0.122900 0.198381 0.376219 Se\n0.123062 0.281907 0.373838 Se\n0.122262 0.365179 0.373260 Se\n0.122254 0.448531 0.373446 Se\n0.235283 0.000102 0.235040 Se\n0.122219 0.531850 0.373476 Se\n0.240044 0.083148 0.240632 Se\n0.122210 0.615196 0.373418 Se\n0.234987 0.166817 0.234842 Se\n0.122139 0.698544 0.373326 Se\n0.241926 0.062253 0.877536 Se\n0.239853 0.249912 0.240006 Se\n0.122463 0.781855 0.373436 Se\n0.249453 0.145688 0.875884 Se\n0.238921 0.333336 0.239959 Se\n0.122186 0.865176 0.373320 Se\n0.241872 0.229027 0.876519 Se\n0.239622 0.416641 0.239634 Se\n0.122987 0.948077 0.373967 Se\n0.243820 0.312343 0.877736 Se\n0.239535 0.499979 0.239701 Se\n0.244294 0.395739 0.877778 Se\n0.239576 0.583314 0.239635 Se\n0.244312 0.479058 0.877723 Se\n0.239429 0.666653 0.239591 Se\n0.244348 0.562381 0.877828 Se\n0.376155 0.031053 0.750829 Se\n0.239766 0.749975 0.239709 Se\n0.244229 0.645726 0.877807 Se\n0.373999 0.113828 0.757300 Se\n0.239372 0.833273 0.240103 Se\n0.244349 0.729077 0.877754 Se\n0.375255 0.197693 0.751244 Se\n0.239756 0.916549 0.240301 Se\n0.244255 0.812350 0.877672 Se\n0.373362 0.280472 0.756693 Se\n0.244021 0.895635 0.878668 Se\n0.373370 0.363845 0.755759 Se\n0.249730 0.979041 0.875847 Se\n0.373342 0.447201 0.755865 Se\n0.373387 0.530521 0.755895 Se\n0.373430 0.613851 0.755932 Se\n0.373452 0.697213 0.755682 Se\n0.373216 0.780534 0.755836 Se\n0.374075 0.863790 0.755993 Se\n0.373855 0.947202 0.756964 Se\n0.626003 0.052841 0.242686 Se\n0.623832 0.135614 0.249185 Se\n0.626151 0.219465 0.242993 Se\n0.625922 0.302878 0.244028 Se\n0.626701 0.386134 0.244057 Se\n0.626568 0.469475 0.244194 Se\n0.626556 0.552799 0.244177 Se\n0.750563 0.020976 0.124105 Se\n0.626633 0.636145 0.244071 Se\n0.758076 0.104415 0.122444 Se\n0.626758 0.719477 0.244153 Se\n0.750240 0.187627 0.124160 Se\n0.759946 0.083516 0.759385 Se\n0.626589 0.802798 0.244402 Se\n0.756089 0.271039 0.121251 Se\n0.764704 0.166567 0.764936 Se\n0.626639 0.886198 0.243318 Se\n0.755815 0.354315 0.122371 Se\n0.760264 0.250117 0.759767 Se\n0.624802 0.968968 0.248714 Se\n0.755759 0.437600 0.122164 Se\n0.760671 0.333390 0.759881 Se\n0.755679 0.520943 0.122259 Se\n0.760322 0.416688 0.760404 Se\n0.755671 0.604280 0.122213 Se\n0.760480 0.500018 0.760316 Se\n0.755679 0.687613 0.122177 Se\n0.876337 0.051937 0.625111 Se\n0.760459 0.583352 0.760350 Se\n0.755562 0.770912 0.122332 Se\n0.877258 0.134948 0.623837 Se\n0.760511 0.666691 0.760399 Se\n0.756160 0.854313 0.122295 Se\n0.877147 0.218597 0.625891 Se\n0.760267 0.750025 0.760340 Se\n0.758085 0.937649 0.123486 Se\n0.877795 0.301488 0.626721 Se\n0.761122 0.833324 0.760082 Se\n0.877732 0.384794 0.626556 Se\n0.760130 0.916765 0.759847 Se\n0.877808 0.468140 0.626577 Se\n0.765043 0.999852 0.765158 Se\n0.877783 0.551471 0.626580 Se\n0.877815 0.634809 0.626516 Se\n0.877604 0.718148 0.626581 Se\n0.877744 0.801477 0.626830 Se\n0.876978 0.884764 0.626186 Se\n0.877085 0.968290 0.623758 Se\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sm",
"density": 7.040228415152669,
"density_atomic": 0.04719218456473573,
"volume": 3771.8109818762273,
"volume_molar": 12.760885760096883,
"formula_full": "Sm10 Mo72 Se96",
"formula_reduced": "Sm5(Mo3Se4)12",
"formula_anonymous": "A5B36C48",
"energy": -1329.5418382199998,
"energy_per_atom": -7.46933616977528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.22983822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2354916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.977000Z",
"spacegroup": 2
},
{
"id": "mp-1229316",
"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 O\n0.446914 0.628940 0.195648 O\n0.946920 0.629091 0.695414 O\n0.181793 0.357049 0.195727 O\n0.681739 0.357376 0.695634 O\n0.175679 0.622597 0.195549 O\n0.675697 0.622724 0.695486 O\n0.307672 0.634723 0.311281 O\n0.807667 0.635043 0.811074 O\n0.326915 0.381168 0.311260 O\n0.826838 0.381151 0.811189 O\n0.054174 0.361603 0.311416 O\n0.554104 0.361631 0.811239 O\n0.805904 0.882872 0.062151 O\n0.304315 0.880675 0.561671 O\n0.071425 0.127479 0.063285 O\n0.577429 0.132246 0.561946 O\n0.058663 0.866028 0.062736 O\n0.558631 0.866041 0.562542 O\n0.532701 0.865709 0.326511 O\n0.032287 0.865792 0.826488 O\n0.333572 0.141634 0.327140 O\n0.833643 0.141787 0.827100 O\n0.807418 0.339428 0.327066 O\n0.306859 0.339475 0.826617 O\n0.560693 0.645687 0.079762 O\n0.058000 0.641039 0.577029 O\n0.078802 0.356174 0.080392 O\n0.584610 0.359109 0.579651 O\n0.285170 0.844678 0.077614 O\n0.784926 0.844461 0.577714 O\n0.772661 0.607213 0.011666 O\n0.266548 0.603974 0.512878 O\n0.835982 0.216124 0.012394 O\n0.336344 0.216351 0.512533 O\n0.383097 0.149944 0.012631 O\n0.882229 0.147157 0.513458 O\n0.632291 0.721700 0.263671 O\n0.132383 0.721526 0.763472 O\n0.088752 0.103956 0.264247 O\n0.589615 0.103982 0.763827 O\n0.015225 0.646982 0.264050 O\n0.515085 0.647106 0.763908 O\n0.281155 0.853611 0.321114 O\n0.781428 0.855095 0.820303 O\n0.573738 0.397908 0.320419 O\n0.073685 0.397882 0.820359 O\n0.824864 0.106454 0.321197 O\n0.324984 0.106654 0.821136 O\n0.576039 0.900880 0.071896 O\n0.074471 0.896871 0.571286 O\n0.314958 0.342198 0.075375 O\n0.825194 0.351513 0.571689 O\n0.032756 0.612858 0.074984 O\n0.532636 0.612851 0.574763 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Ca",
"In",
"P",
"Pb",
"O"
],
"chemical_system": "Ca-In-O-P-Pb",
"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
"formula_anonymous": "A3B4C28D33E112",
"energy": -1361.61110505,
"energy_per_atom": -7.564506139166667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1284.66710505,
"band_gap": 4.0556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
"structure_string": "Ba4 Mn36 V24 O104\n1.0\n12.951741 0.000000 0.000000\n0.000000 12.951741 0.000000\n0.000000 0.000000 12.951741\nBa Mn V O\n4 36 24 104\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.321206 0.821206 0.678794 Mn\n0.678794 0.321206 0.821206 Mn\n0.178794 0.178794 0.178794 Mn\n0.821206 0.678794 0.321206 Mn\n0.678794 0.178794 0.321206 Mn\n0.321206 0.678794 0.178794 Mn\n0.821206 0.821206 0.821206 Mn\n0.178794 0.321206 0.678794 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.309126 0.000802 0.839602 Mn\n0.690874 0.500802 0.660398 Mn\n0.190874 0.999198 0.339602 Mn\n0.809126 0.499198 0.160398 Mn\n0.839602 0.309126 0.000802 Mn\n0.660398 0.690874 0.500802 Mn\n0.339602 0.190874 0.999198 Mn\n0.160398 0.809126 0.499198 Mn\n0.000802 0.839602 0.309126 Mn\n0.500802 0.660398 0.690874 Mn\n0.999198 0.339602 0.190874 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"nelements": 4,
"elements": [
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"updated_at": "2021-11-28T01:35:35.795000Z",
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},
{
"id": "mp-685447",
"created_at": "2022-09-04T14:43:05.225353Z",
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"elements": [
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],
"chemical_system": "Mo-Pr-Se",
"density": 6.928617333986503,
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"formula_full": "Pr10 Mo72 Se96",
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"updated_at": "2021-11-28T01:36:07.560000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:45:15.512507Z",
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{
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{
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"elements": [
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"chemical_system": "B-Ca-H-O-Sr",
"density": 1.963793965895021,
"density_atomic": 0.07939614756827601,
"volume": 2367.8730739212638,
"volume_molar": 7.5849281664722,
"formula_full": "Sr4 Ca4 B56 H20 O104",
"formula_reduced": "SrCaB14H5O26",
"formula_anonymous": "ABC5D14E26",
"energy": -1360.12645578,
"energy_per_atom": -7.234715190319149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1288.67845578,
"band_gap": 0.0096999999999998,
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"total_magnetization": 42.9517493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 14
},
{
"id": "mp-1197451",
"created_at": "2022-09-04T14:41:36.981547Z",
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"elements": [
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