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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=88",
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"results": [
{
"id": "mp-1099831",
"created_at": "2022-09-04T14:42:08.393571Z",
"structure_string": "Ca28 Mg4 Mn28 Fe4 O80\n1.0\n-0.050432 -0.051929 10.889665\n11.137501 0.002312 -0.051249\n-5.539756 14.984944 -5.491960\nCa Mg Mn Fe O\n28 4 28 4 80\ndirect\n0.306705 0.063543 0.607827 Ca\n0.307374 0.562668 0.605693 Ca\n0.806651 0.063229 0.608591 Ca\n0.804658 0.563401 0.108787 Ca\n0.807157 0.563207 0.606900 Ca\n0.194663 0.432995 0.389112 Ca\n0.199810 0.438197 0.894179 Ca\n0.195442 0.936510 0.387600 Ca\n0.201623 0.938634 0.897198 Ca\n0.694836 0.435434 0.390864 Ca\n0.697350 0.435899 0.892769 Ca\n0.694591 0.935550 0.390179 Ca\n0.699909 0.935024 0.896045 Ca\n0.054845 0.293395 0.110572 Ca\n0.055481 0.292735 0.607776 Ca\n0.054810 0.791914 0.606415 Ca\n0.555936 0.293100 0.109453 Ca\n0.555398 0.292994 0.607415 Ca\n0.552339 0.791258 0.108829 Ca\n0.556262 0.790698 0.605529 Ca\n0.446893 0.203640 0.386184 Ca\n0.451748 0.204558 0.890910 Ca\n0.445711 0.707559 0.387321 Ca\n0.450982 0.707175 0.892074 Ca\n0.948632 0.204128 0.387917 Ca\n0.947863 0.203528 0.891479 Ca\n0.948062 0.708570 0.390947 Ca\n0.952763 0.706968 0.896847 Ca\n0.285098 0.074452 0.115330 Mg\n0.287963 0.570979 0.110659 Mg\n0.781131 0.075892 0.112934 Mg\n0.030527 0.790064 0.113377 Mg\n0.006420 0.999730 0.498557 Mn\n0.005618 0.496793 0.498271 Mn\n0.504915 0.999503 0.497519 Mn\n0.506615 0.499433 0.001816 Mn\n0.504565 0.496258 0.496575 Mn\n0.263083 0.253397 0.005384 Mn\n0.255737 0.247061 0.498554 Mn\n0.261021 0.750053 0.006019 Mn\n0.255906 0.749896 0.499210 Mn\n0.760333 0.246796 0.001681 Mn\n0.755168 0.247757 0.499122 Mn\n0.753786 0.749153 0.498318 Mn\n0.099063 0.090174 0.242657 Mn\n0.112653 0.092696 0.752669 Mn\n0.108524 0.603896 0.248922 Mn\n0.108330 0.600685 0.752011 Mn\n0.600168 0.095932 0.246285 Mn\n0.612275 0.088545 0.750109 Mn\n0.596939 0.594164 0.245012 Mn\n0.609237 0.599350 0.749925 Mn\n0.355330 0.406702 0.243432 Mn\n0.360032 0.408023 0.750419 Mn\n0.346901 0.901394 0.239575 Mn\n0.355931 0.899209 0.750021 Mn\n0.859128 0.404485 0.247570 Mn\n0.861809 0.406946 0.751399 Mn\n0.858025 0.913451 0.246970 Mn\n0.859467 0.898094 0.751842 Mn\n0.010148 0.999868 0.005886 Fe\n0.009658 0.499413 0.001658 Fe\n0.505098 0.002357 0.003204 Fe\n0.760506 0.751794 0.005825 Fe\n0.122889 0.117552 0.482469 O\n0.130510 0.121750 0.987260 O\n0.123503 0.618695 0.485266 O\n0.132087 0.618131 0.987159 O\n0.620854 0.116571 0.480707 O\n0.628610 0.116485 0.984069 O\n0.623013 0.619139 0.486689 O\n0.624141 0.616886 0.987945 O\n0.155804 0.391179 0.032911 O\n0.139321 0.378437 0.514963 O\n0.148878 0.883834 0.028244 O\n0.137639 0.878683 0.513608 O\n0.640645 0.374857 0.017550 O\n0.638628 0.380144 0.515450 O\n0.645230 0.887203 0.020270 O\n0.636091 0.879626 0.512108 O\n0.370564 0.115040 0.480982 O\n0.378411 0.124182 0.983139 O\n0.372404 0.615777 0.484651 O\n0.375971 0.620296 0.979535 O\n0.870402 0.116061 0.481158 O\n0.877117 0.114405 0.985188 O\n0.872078 0.616963 0.485264 O\n0.876418 0.614083 0.984409 O\n0.391120 0.399377 0.029777 O\n0.383143 0.378639 0.508064 O\n0.386394 0.891806 0.022637 O\n0.387283 0.882806 0.513683 O\n0.893275 0.383441 0.022544 O\n0.884450 0.380626 0.511483 O\n0.901619 0.884411 0.026769 O\n0.884594 0.881172 0.510463 O\n0.108657 0.107479 0.138248 O\n0.080742 0.096770 0.629757 O\n0.091595 0.616575 0.136696 O\n0.077352 0.593920 0.632631 O\n0.604185 0.102988 0.137154 O\n0.581440 0.096559 0.628314 O\n0.594558 0.598121 0.134414 O\n0.573967 0.591261 0.630262 O\n0.451465 0.403338 0.367073 O\n0.450440 0.400186 0.871824 O\n0.441161 0.903771 0.365730 O\n0.443168 0.902937 0.867504 O\n0.950964 0.401037 0.369706 O\n0.960782 0.395859 0.870968 O\n0.950593 0.904372 0.368277 O\n0.951967 0.902296 0.869813 O\n0.340714 0.261398 0.130955 O\n0.333569 0.281854 0.629241 O\n0.346289 0.758893 0.129774 O\n0.327252 0.786883 0.631551 O\n0.831737 0.265105 0.129892 O\n0.831044 0.280817 0.628956 O\n0.850747 0.774944 0.136277 O\n0.828476 0.788115 0.632530 O\n0.184974 0.205316 0.363395 O\n0.203470 0.224493 0.875308 O\n0.196381 0.714764 0.367561 O\n0.194206 0.717850 0.870791 O\n0.683455 0.212261 0.365155 O\n0.706191 0.219922 0.871682 O\n0.682188 0.709888 0.363692 O\n0.696673 0.712885 0.867513 O\n0.409635 0.076901 0.235895 O\n0.422202 0.063918 0.750012 O\n0.409308 0.581607 0.236179 O\n0.425095 0.582827 0.749772 O\n0.910738 0.084403 0.235070 O\n0.922431 0.063014 0.750933 O\n0.929089 0.578365 0.249893 O\n0.924651 0.583307 0.751161 O\n0.171383 0.437443 0.249455 O\n0.172505 0.436519 0.750701 O\n0.152670 0.920363 0.235474 O\n0.173737 0.915806 0.751085 O\n0.671890 0.437560 0.250025 O\n0.672647 0.435060 0.750971 O\n0.670050 0.937559 0.249263 O\n0.674885 0.913328 0.750923 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-Mn-O",
"density": 3.899799706872318,
"density_atomic": 0.07936774372448607,
"volume": 1814.3390909520585,
"volume_molar": 7.587642633391486,
"formula_full": "Ca28 Mg4 Mn28 Fe4 O80",
"formula_reduced": "Ca7MgMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1107.71358447,
"energy_per_atom": -7.6924554477083324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.02558447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 129.5616817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
},
{
"id": "mp-1076208",
"created_at": "2022-09-04T14:41:30.991493Z",
"structure_string": "K20 Na12 Nb16 W16 O80\n1.0\n0.012775 0.004834 11.576309\n11.842421 -0.003957 0.013834\n-5.933302 15.586605 -5.789011\nK Na Nb W O\n20 12 16 16 80\ndirect\n0.302545 0.065001 0.110223 K\n0.305054 0.565066 0.107196 K\n0.798474 0.059256 0.103032 K\n0.808412 0.563335 0.115942 K\n0.819154 0.575495 0.619301 K\n0.206077 0.934669 0.397254 K\n0.193749 0.927707 0.878051 K\n0.697414 0.439951 0.389991 K\n0.685150 0.425733 0.887270 K\n0.695698 0.933811 0.386504 K\n0.691734 0.922054 0.876496 K\n0.048295 0.287049 0.105418 K\n0.059002 0.790484 0.106446 K\n0.553568 0.301518 0.114560 K\n0.559577 0.797445 0.114411 K\n0.445347 0.207325 0.390659 K\n0.455921 0.714186 0.397600 K\n0.448010 0.701235 0.880213 K\n0.949113 0.700913 0.388111 K\n0.943327 0.699622 0.878393 K\n0.296493 0.077718 0.605142 Na\n0.310691 0.568111 0.609703 Na\n0.801080 0.073985 0.601237 Na\n0.208773 0.436466 0.409271 Na\n0.194528 0.424769 0.894290 Na\n0.044754 0.278372 0.605436 Na\n0.061620 0.792672 0.608728 Na\n0.545159 0.278321 0.596747 Na\n0.561510 0.793798 0.610146 Na\n0.442030 0.217589 0.896191 Na\n0.955669 0.221722 0.408829 Na\n0.942884 0.218684 0.895647 Na\n0.091682 0.084723 0.254006 Nb\n0.083693 0.086267 0.745880 Nb\n0.142191 0.575629 0.254513 Nb\n0.130465 0.566475 0.747112 Nb\n0.619167 0.099411 0.250584 Nb\n0.581712 0.080875 0.745988 Nb\n0.605419 0.595333 0.252646 Nb\n0.624027 0.566963 0.743841 Nb\n0.340281 0.420241 0.254769 Nb\n0.336584 0.412008 0.746106 Nb\n0.360198 0.907851 0.251354 Nb\n0.371211 0.927346 0.744822 Nb\n0.875756 0.401387 0.253123 Nb\n0.837487 0.408846 0.745384 Nb\n0.893010 0.929815 0.253602 Nb\n0.876101 0.935467 0.747538 Nb\n0.998945 0.995185 0.994105 W\n0.006869 0.001725 0.502976 W\n0.999114 0.496115 0.995386 W\n0.011290 0.502716 0.506013 W\n0.499027 0.997908 0.994518 W\n0.509332 0.004972 0.508488 W\n0.498213 0.497774 0.996325 W\n0.510670 0.505820 0.507185 W\n0.246564 0.246387 0.995027 W\n0.255665 0.252621 0.504324 W\n0.251501 0.746058 0.993811 W\n0.262416 0.752702 0.507576 W\n0.746602 0.243851 0.995041 W\n0.757510 0.253555 0.504369 W\n0.752706 0.746280 0.997490 W\n0.762225 0.756222 0.507498 W\n0.123368 0.123950 0.492660 O\n0.118191 0.118595 0.987795 O\n0.131904 0.619269 0.493315 O\n0.119991 0.611284 0.981101 O\n0.628382 0.125508 0.497607 O\n0.616671 0.117624 0.985331 O\n0.631314 0.628782 0.500588 O\n0.624195 0.620808 0.993556 O\n0.122523 0.371452 0.997126 O\n0.139697 0.383810 0.515201 O\n0.128216 0.874578 0.000880 O\n0.141843 0.884496 0.520315 O\n0.625150 0.373013 0.005384 O\n0.638385 0.384764 0.518846 O\n0.629355 0.874706 0.003579 O\n0.644862 0.889886 0.523850 O\n0.377211 0.124167 0.497744 O\n0.369952 0.120163 0.985904 O\n0.379385 0.622533 0.498112 O\n0.369745 0.617202 0.985998 O\n0.875595 0.120342 0.487712 O\n0.868260 0.114622 0.981981 O\n0.883570 0.624889 0.496745 O\n0.872985 0.618509 0.991925 O\n0.373142 0.374387 0.999262 O\n0.388304 0.387021 0.518577 O\n0.379355 0.877415 0.003519 O\n0.393526 0.885393 0.523664 O\n0.877893 0.374405 0.004710 O\n0.893515 0.381076 0.517255 O\n0.877647 0.872944 0.999954 O\n0.888648 0.884325 0.514076 O\n0.060750 0.073721 0.138383 O\n0.062406 0.098735 0.637315 O\n0.088853 0.579686 0.141221 O\n0.092034 0.600545 0.644508 O\n0.568324 0.083940 0.131972 O\n0.567469 0.103242 0.642256 O\n0.565305 0.574970 0.133856 O\n0.591744 0.609051 0.645821 O\n0.434864 0.421459 0.367033 O\n0.427796 0.413904 0.858007 O\n0.441055 0.923440 0.369409 O\n0.434767 0.912519 0.853129 O\n0.942921 0.399060 0.366825 O\n0.915377 0.408189 0.858061 O\n0.952596 0.906543 0.359732 O\n0.938523 0.913410 0.853892 O\n0.309022 0.311649 0.139588 O\n0.315220 0.289911 0.638953 O\n0.317317 0.807177 0.132463 O\n0.337705 0.789174 0.644143 O\n0.824060 0.293380 0.136897 O\n0.828837 0.290324 0.638995 O\n0.840284 0.809009 0.142333 O\n0.850690 0.804998 0.644960 O\n0.188612 0.200294 0.363458 O\n0.176677 0.194433 0.857490 O\n0.202171 0.700368 0.363985 O\n0.193354 0.692358 0.853945 O\n0.688027 0.206926 0.367285 O\n0.672250 0.187994 0.858172 O\n0.685442 0.699204 0.370813 O\n0.685310 0.683963 0.855979 O\n0.461758 0.041962 0.251105 O\n0.408942 0.094188 0.747198 O\n0.444309 0.554194 0.253404 O\n0.451800 0.528437 0.736017 O\n0.927601 0.104190 0.264833 O\n0.910954 0.101073 0.747709 O\n0.976329 0.530933 0.252870 O\n0.964784 0.524904 0.746694 O\n0.174691 0.412767 0.265179 O\n0.165390 0.400329 0.747514 O\n0.199692 0.949351 0.253624 O\n0.197387 0.957321 0.735126 O\n0.740784 0.492319 0.254878 O\n0.658913 0.397686 0.731259 O\n0.727219 0.975570 0.251115 O\n0.700463 0.956692 0.736479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 5.257636520759389,
"density_atomic": 0.06738897044823346,
"volume": 2136.84819700009,
"volume_molar": 8.936389322976911,
"formula_full": "K20 Na12 Nb16 W16 O80",
"formula_reduced": "K5Na3Nb4(WO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1122.79581768,
"energy_per_atom": -7.797193178333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -996.82781768,
"band_gap": 0.3384999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0306407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.237000Z",
"spacegroup": 1
},
{
"id": "mp-1099672",
"created_at": "2022-09-04T14:40:34.745003Z",
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{
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{
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{
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"created_at": "2022-09-04T14:41:08.537999Z",
"structure_string": "Al32 Pb36 O84\n1.0\n13.470318 0.000000 0.000000\n0.000000 13.470318 0.000000\n0.000000 0.000000 13.470318\nAl Pb O\n32 36 84\ndirect\n0.218380 0.454585 0.106960 Al\n0.106960 0.218380 0.454585 Al\n0.454585 0.106960 0.218380 Al\n0.045415 0.893040 0.718380 Al\n0.606960 0.281620 0.545415 Al\n0.545415 0.606960 0.281620 Al\n0.393040 0.781620 0.954585 Al\n0.893040 0.718380 0.045415 Al\n0.954585 0.393040 0.781620 Al\n0.718380 0.045415 0.893040 Al\n0.781620 0.954585 0.393040 Al\n0.281620 0.545415 0.606960 Al\n0.781620 0.545415 0.893040 Al\n0.893040 0.781620 0.545415 Al\n0.545415 0.893040 0.781620 Al\n0.954585 0.106960 0.281620 Al\n0.393040 0.718380 0.454585 Al\n0.454585 0.393040 0.718380 Al\n0.606960 0.218380 0.045415 Al\n0.106960 0.281620 0.954585 Al\n0.045415 0.606960 0.218380 Al\n0.281620 0.954585 0.106960 Al\n0.218380 0.045415 0.606960 Al\n0.718380 0.454585 0.393040 Al\n0.074541 0.074541 0.074541 Al\n0.425459 0.925459 0.574541 Al\n0.574541 0.425459 0.925459 Al\n0.925459 0.574541 0.425459 Al\n0.925459 0.925459 0.925459 Al\n0.574541 0.074541 0.425459 Al\n0.425459 0.574541 0.074541 Al\n0.074541 0.425459 0.574541 Al\n0.265371 0.956824 0.376549 Pb\n0.376549 0.265371 0.956824 Pb\n0.956824 0.376549 0.265371 Pb\n0.543176 0.623451 0.765371 Pb\n0.876549 0.234629 0.043176 Pb\n0.043176 0.876549 0.234629 Pb\n0.123451 0.734629 0.456824 Pb\n0.623451 0.765371 0.543176 Pb\n0.456824 0.123451 0.734629 Pb\n0.765371 0.543176 0.623451 Pb\n0.734629 0.456824 0.123451 Pb\n0.234629 0.043176 0.876549 Pb\n0.734629 0.043176 0.623451 Pb\n0.623451 0.734629 0.043176 Pb\n0.043176 0.623451 0.734629 Pb\n0.456824 0.376549 0.234629 Pb\n0.123451 0.765371 0.956824 Pb\n0.956824 0.123451 0.765371 Pb\n0.876549 0.265371 0.543176 Pb\n0.376549 0.234629 0.456824 Pb\n0.543176 0.876549 0.265371 Pb\n0.234629 0.456824 0.376549 Pb\n0.265371 0.543176 0.876549 Pb\n0.765371 0.956824 0.123451 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.224482 0.224482 0.224482 Pb\n0.275518 0.775518 0.724482 Pb\n0.724482 0.275518 0.775518 Pb\n0.775518 0.724482 0.275518 Pb\n0.775518 0.775518 0.775518 Pb\n0.724482 0.224482 0.275518 Pb\n0.275518 0.724482 0.224482 Pb\n0.224482 0.275518 0.724482 Pb\n0.047171 0.054074 0.203064 O\n0.203064 0.047171 0.054074 O\n0.054074 0.203064 0.047171 O\n0.445926 0.796936 0.547171 O\n0.703064 0.452829 0.945926 O\n0.945926 0.703064 0.452829 O\n0.296936 0.952829 0.554074 O\n0.796936 0.547171 0.445926 O\n0.554074 0.296936 0.952829 O\n0.547171 0.445926 0.796936 O\n0.952829 0.554074 0.296936 O\n0.452829 0.945926 0.703064 O\n0.952829 0.945926 0.796936 O\n0.796936 0.952829 0.945926 O\n0.945926 0.796936 0.952829 O\n0.554074 0.203064 0.452829 O\n0.296936 0.547171 0.054074 O\n0.054074 0.296936 0.547171 O\n0.703064 0.047171 0.445926 O\n0.203064 0.452829 0.554074 O\n0.445926 0.703064 0.047171 O\n0.452829 0.554074 0.203064 O\n0.047171 0.445926 0.703064 O\n0.547171 0.054074 0.296936 O\n0.711809 0.621029 0.809562 O\n0.809562 0.711809 0.621029 O\n0.621029 0.809562 0.711809 O\n0.878971 0.190438 0.211809 O\n0.309562 0.788191 0.378971 O\n0.378971 0.309562 0.788191 O\n0.690438 0.288191 0.121029 O\n0.190438 0.211809 0.878971 O\n0.121029 0.690438 0.288191 O\n0.211809 0.878971 0.190438 O\n0.288191 0.121029 0.690438 O\n0.788191 0.378971 0.309562 O\n0.288191 0.378971 0.190438 O\n0.190438 0.288191 0.378971 O\n0.378971 0.190438 0.288191 O\n0.121029 0.809562 0.788191 O\n0.690438 0.211809 0.621029 O\n0.621029 0.690438 0.211809 O\n0.309562 0.711809 0.878971 O\n0.809562 0.788191 0.121029 O\n0.878971 0.309562 0.711809 O\n0.788191 0.121029 0.809562 O\n0.711809 0.878971 0.309562 O\n0.211809 0.621029 0.690438 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.384841 0.493346 0.669615 O\n0.669615 0.384841 0.493346 O\n0.493346 0.669615 0.384841 O\n0.006654 0.330385 0.884841 O\n0.169615 0.115159 0.506654 O\n0.506654 0.169615 0.115159 O\n0.830385 0.615159 0.993346 O\n0.330385 0.884841 0.006654 O\n0.993346 0.830385 0.615159 O\n0.884841 0.006654 0.330385 O\n0.615159 0.993346 0.830385 O\n0.115159 0.506654 0.169615 O\n0.615159 0.506654 0.330385 O\n0.330385 0.615159 0.506654 O\n0.506654 0.330385 0.615159 O\n0.993346 0.669615 0.115159 O\n0.830385 0.884841 0.493346 O\n0.493346 0.830385 0.884841 O\n0.169615 0.384841 0.006654 O\n0.669615 0.115159 0.993346 O\n0.006654 0.169615 0.384841 O\n0.115159 0.993346 0.669615 O\n0.384841 0.006654 0.169615 O\n0.884841 0.493346 0.830385 O\n0.392198 0.392198 0.392198 O\n0.107802 0.607802 0.892198 O\n0.892198 0.107802 0.607802 O\n0.607802 0.892198 0.107802 O\n0.607802 0.607802 0.607802 O\n0.892198 0.392198 0.107802 O\n0.107802 0.892198 0.392198 O\n0.392198 0.107802 0.892198 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Al",
"Pb",
"O"
],
"chemical_system": "Al-O-Pb",
"density": 6.567308998631525,
"density_atomic": 0.06218849441252551,
"volume": 2444.182021705053,
"volume_molar": 9.683689590637632,
"formula_full": "Al32 Pb36 O84",
"formula_reduced": "Al8(Pb3O7)3",
"formula_anonymous": "A8B9C21",
"energy": -1052.35535999,
"energy_per_atom": -6.9233905262499995,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -994.64735999,
"band_gap": 2.8716,
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"total_magnetization": 0.0026254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.061000Z",
"spacegroup": 205
},
{
"id": "mp-1214998",
"created_at": "2022-09-04T14:40:05.121381Z",
"structure_string": "Co2 H80 C20 Br4 N40 O20\n1.0\n0.000000 -7.271390 0.000000\n-9.798596 0.000000 1.064449\n0.122209 0.000000 -23.911388\nCo H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.626110 0.315359 0.948549 H\n0.373890 0.684641 0.051451 H\n0.126110 0.684641 0.551451 H\n0.873890 0.315359 0.448549 H\n0.635653 0.562350 0.927467 H\n0.364347 0.437650 0.072533 H\n0.135653 0.437650 0.572533 H\n0.864347 0.562350 0.427467 H\n0.692102 0.267282 0.852977 H\n0.307898 0.732718 0.147023 H\n0.192102 0.732718 0.647023 H\n0.807898 0.267282 0.352977 H\n0.436038 0.860844 0.833738 H\n0.563962 0.139156 0.166262 H\n0.936038 0.139156 0.666262 H\n0.063962 0.860844 0.333738 H\n0.547990 0.869108 0.743991 H\n0.452010 0.130892 0.256009 H\n0.047990 0.130892 0.756009 H\n0.952010 0.869108 0.243991 H\n0.844155 0.609488 0.500315 H\n0.155845 0.390512 0.499685 H\n0.344155 0.390512 0.999685 H\n0.655845 0.609488 0.000315 H\n0.986075 0.713141 0.758595 H\n0.013925 0.286859 0.241405 H\n0.486075 0.286859 0.741405 H\n0.513925 0.713141 0.258595 H\n0.484187 0.567632 0.617788 H\n0.515813 0.432368 0.382212 H\n0.984187 0.432368 0.882212 H\n0.015813 0.567632 0.117788 H\n0.106204 0.868810 0.760720 H\n0.893796 0.131190 0.239280 H\n0.606204 0.131190 0.739280 H\n0.393796 0.868810 0.260720 H\n0.568715 0.635568 0.558510 H\n0.431285 0.364432 0.441490 H\n0.068715 0.364432 0.941490 H\n0.931285 0.635568 0.058510 H\n0.914685 0.907120 0.626785 H\n0.085315 0.092880 0.373215 H\n0.414685 0.092880 0.873215 H\n0.585315 0.907120 0.126785 H\n0.898533 0.847440 0.893628 H\n0.101467 0.152560 0.106372 H\n0.398533 0.152560 0.606372 H\n0.601467 0.847440 0.393628 H\n0.741172 0.226972 0.998218 H\n0.258828 0.773028 0.001782 H\n0.241172 0.773028 0.501782 H\n0.758828 0.226972 0.498218 H\n0.663391 0.713874 0.751267 H\n0.336609 0.286126 0.248733 H\n0.163391 0.286126 0.748733 H\n0.836609 0.713874 0.251267 H\n0.297590 0.888118 0.669246 H\n0.702410 0.111882 0.330754 H\n0.797590 0.111882 0.830754 H\n0.202410 0.888118 0.169246 H\n0.781677 0.866542 0.565832 H\n0.218323 0.133458 0.434168 H\n0.281677 0.133458 0.934168 H\n0.718323 0.866542 0.065832 H\n0.796676 0.691696 0.865557 H\n0.203324 0.308304 0.134443 H\n0.296676 0.308304 0.634443 H\n0.703324 0.691696 0.365557 H\n0.681508 0.494903 0.682137 H\n0.318492 0.505097 0.317863 H\n0.181508 0.505097 0.817863 H\n0.818492 0.494903 0.182137 H\n0.917790 0.501533 0.672503 H\n0.082210 0.498467 0.327497 H\n0.417790 0.498467 0.827497 H\n0.582210 0.501533 0.172503 H\n0.326060 0.735748 0.867785 H\n0.673940 0.264252 0.132215 H\n0.826060 0.264252 0.632215 H\n0.173940 0.735748 0.367785 H\n0.291154 0.930682 0.906202 C\n0.708846 0.069318 0.093798 C\n0.791154 0.069318 0.593798 C\n0.208846 0.930682 0.406202 C\n0.767295 0.559355 0.607378 C\n0.232705 0.440645 0.392622 C\n0.267295 0.440645 0.892622 C\n0.732705 0.559355 0.107378 C\n0.789704 0.736894 0.952199 C\n0.210296 0.263106 0.047801 C\n0.289704 0.263106 0.547801 C\n0.710296 0.736894 0.452199 C\n0.289075 0.841810 0.583536 C\n0.710924 0.158190 0.416464 C\n0.789076 0.158190 0.916464 C\n0.210924 0.841810 0.083536 C\n0.827108 0.887142 0.754559 C\n0.172892 0.112858 0.245441 C\n0.327108 0.112858 0.745441 C\n0.672892 0.887142 0.254559 C\n0.770796 0.485536 0.799629 Br\n0.229204 0.514464 0.200371 Br\n0.270796 0.514464 0.700371 Br\n0.729204 0.485536 0.299629 Br\n0.824367 0.936337 0.598219 N\n0.175633 0.063663 0.401781 N\n0.324367 0.063663 0.901781 N\n0.675633 0.936337 0.098219 N\n0.243199 0.823315 0.637135 N\n0.756801 0.176685 0.362865 N\n0.743199 0.176685 0.862865 N\n0.256801 0.823315 0.137135 N\n0.828670 0.760766 0.899289 N\n0.171330 0.239234 0.100711 N\n0.328670 0.239234 0.600711 N\n0.671330 0.760766 0.399289 N\n0.359847 0.835585 0.866464 N\n0.640154 0.164415 0.133536 N\n0.859846 0.164415 0.633536 N\n0.140153 0.835585 0.366464 N\n0.690492 0.624654 0.959962 N\n0.309508 0.375346 0.040038 N\n0.190492 0.375346 0.540038 N\n0.809508 0.624654 0.459962 N\n0.666225 0.817170 0.751067 N\n0.333775 0.182830 0.248933 N\n0.166225 0.182830 0.748933 N\n0.833775 0.817170 0.251067 N\n0.984470 0.816719 0.760119 N\n0.015530 0.183281 0.239881 N\n0.484470 0.183281 0.739881 N\n0.515530 0.816719 0.260119 N\n0.730882 0.253228 0.958031 N\n0.269118 0.746772 0.041969 N\n0.230882 0.746772 0.541969 N\n0.769118 0.253228 0.458031 N\n0.789208 0.494879 0.654862 N\n0.210792 0.505121 0.345138 N\n0.289208 0.505121 0.845138 N\n0.710792 0.494879 0.154862 N\n0.592656 0.584954 0.592547 N\n0.407344 0.415046 0.407453 N\n0.092656 0.415046 0.907453 N\n0.907344 0.584954 0.092547 N\n0.329924 0.983791 0.746440 O\n0.670076 0.016209 0.253560 O\n0.829924 0.016209 0.753560 O\n0.170076 0.983791 0.246440 O\n0.196073 0.892234 0.946330 O\n0.803927 0.107766 0.053670 O\n0.696073 0.107766 0.553670 O\n0.303927 0.892234 0.446330 O\n0.904873 0.587510 0.578451 O\n0.095127 0.412490 0.421549 O\n0.404873 0.412490 0.921549 O\n0.595127 0.587510 0.078451 O\n0.843989 0.815628 0.995373 O\n0.156011 0.184372 0.004627 O\n0.343989 0.184372 0.504627 O\n0.656011 0.815628 0.495373 O\n0.383859 0.944933 0.574301 O\n0.616141 0.055067 0.425699 O\n0.883859 0.055067 0.925699 O\n0.116141 0.944933 0.074301 O\n",
"nsites": 166,
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"elements": [
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"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.5979893276174357,
"density_atomic": 0.09749070336592648,
"volume": 1702.726457690302,
"volume_molar": 6.177143616859747,
"formula_full": "Co2 H80 C20 Br4 N40 O20",
"formula_reduced": "CoH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1028.17725006,
"energy_per_atom": -6.193838855783133,
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"energy_uncorrected": -994.58525006,
"band_gap": 3.218,
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"is_magnetic": true,
"total_magnetization": 6.0057672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.068000Z",
"spacegroup": 14
},
{
"id": "mp-1077691",
"created_at": "2022-09-04T14:47:12.382227Z",
"structure_string": "Sr4 Ca28 Mn24 Fe8 O80\n1.0\n-0.000198 0.008476 10.935962\n11.141621 0.007980 -0.000181\n-5.559743 15.355280 -5.456095\nSr Ca Mn Fe O\n4 28 24 8 80\ndirect\n0.308340 0.560723 0.609854 Sr\n0.057784 0.297894 0.610783 Sr\n0.559786 0.299122 0.611132 Sr\n0.447684 0.200381 0.889485 Sr\n0.304627 0.064186 0.107879 Ca\n0.302245 0.060205 0.603913 Ca\n0.305556 0.565633 0.108497 Ca\n0.806022 0.063818 0.107673 Ca\n0.806225 0.061418 0.606414 Ca\n0.806936 0.564581 0.108326 Ca\n0.807354 0.563124 0.605988 Ca\n0.199379 0.435492 0.391576 Ca\n0.197319 0.437451 0.895178 Ca\n0.198026 0.936003 0.391766 Ca\n0.198293 0.935810 0.893320 Ca\n0.698307 0.435692 0.392638 Ca\n0.699693 0.438266 0.895356 Ca\n0.699682 0.936580 0.392079 Ca\n0.700088 0.938209 0.893421 Ca\n0.056183 0.294115 0.108235 Ca\n0.055543 0.792874 0.107575 Ca\n0.055476 0.794837 0.606075 Ca\n0.556127 0.293731 0.108396 Ca\n0.556333 0.794279 0.108557 Ca\n0.556550 0.794699 0.606362 Ca\n0.448079 0.207204 0.391573 Ca\n0.449856 0.706239 0.392599 Ca\n0.449352 0.707057 0.894765 Ca\n0.948247 0.205879 0.391692 Ca\n0.950596 0.206014 0.892228 Ca\n0.948857 0.706071 0.392325 Ca\n0.947736 0.707237 0.892993 Ca\n0.005353 0.999346 0.499200 Mn\n0.003366 0.499697 0.497537 Mn\n0.505207 0.498849 0.497066 Mn\n0.256007 0.250968 0.001585 Mn\n0.253056 0.247737 0.496086 Mn\n0.254564 0.749500 0.498052 Mn\n0.754349 0.248385 0.498466 Mn\n0.755266 0.749871 0.499197 Mn\n0.109594 0.095663 0.249474 Mn\n0.107883 0.093071 0.751058 Mn\n0.110091 0.597690 0.250760 Mn\n0.107881 0.601781 0.751510 Mn\n0.609596 0.096425 0.250940 Mn\n0.613140 0.093720 0.748633 Mn\n0.609258 0.597625 0.251303 Mn\n0.616492 0.602709 0.752421 Mn\n0.359001 0.404289 0.248813 Mn\n0.362568 0.405759 0.752575 Mn\n0.359235 0.902157 0.250367 Mn\n0.357130 0.902059 0.747818 Mn\n0.859071 0.403579 0.249213 Mn\n0.863208 0.403883 0.751033 Mn\n0.861198 0.902857 0.251012 Mn\n0.859355 0.900376 0.748846 Mn\n0.006386 0.002400 0.001466 Fe\n0.005368 0.498108 0.999176 Fe\n0.505451 0.000732 0.001755 Fe\n0.504637 0.998366 0.498001 Fe\n0.505750 0.500590 0.001969 Fe\n0.255009 0.750615 0.000607 Fe\n0.756617 0.250397 0.001134 Fe\n0.756454 0.751037 0.001320 Fe\n0.122592 0.116350 0.484324 O\n0.124772 0.122499 0.987364 O\n0.122727 0.623093 0.486186 O\n0.123849 0.621019 0.989162 O\n0.622821 0.118197 0.484982 O\n0.627073 0.119008 0.992300 O\n0.623891 0.621542 0.487921 O\n0.624507 0.621751 0.989696 O\n0.139577 0.379660 0.015793 O\n0.131626 0.374110 0.503709 O\n0.135467 0.880763 0.012164 O\n0.134821 0.878918 0.509628 O\n0.636735 0.381929 0.014797 O\n0.636451 0.380726 0.508829 O\n0.634833 0.879055 0.012500 O\n0.636021 0.877648 0.510375 O\n0.371359 0.115917 0.487795 O\n0.370994 0.118217 0.990965 O\n0.374454 0.618749 0.486247 O\n0.373899 0.618198 0.989775 O\n0.871150 0.115246 0.485253 O\n0.874169 0.117141 0.986399 O\n0.871652 0.620573 0.487465 O\n0.873967 0.617822 0.988023 O\n0.384779 0.382876 0.015300 O\n0.382881 0.378102 0.505320 O\n0.385819 0.882353 0.012406 O\n0.384414 0.879893 0.509850 O\n0.886382 0.383172 0.012770 O\n0.878671 0.380196 0.507545 O\n0.886378 0.883765 0.013269 O\n0.885259 0.881270 0.511454 O\n0.082496 0.098746 0.133395 O\n0.079575 0.085780 0.629977 O\n0.082681 0.595590 0.136125 O\n0.073294 0.590499 0.633980 O\n0.580905 0.095946 0.137144 O\n0.583020 0.084763 0.632303 O\n0.580876 0.597012 0.137143 O\n0.577326 0.590167 0.632945 O\n0.448988 0.405624 0.366796 O\n0.448273 0.409745 0.866431 O\n0.445164 0.904668 0.365543 O\n0.443864 0.909349 0.863868 O\n0.941545 0.406859 0.363778 O\n0.954309 0.400746 0.867997 O\n0.944389 0.905563 0.367510 O\n0.947450 0.905052 0.863677 O\n0.327453 0.285283 0.130038 O\n0.322133 0.294778 0.633231 O\n0.329757 0.790760 0.135233 O\n0.326380 0.794366 0.631353 O\n0.832254 0.289362 0.135582 O\n0.821779 0.285075 0.629156 O\n0.832894 0.788993 0.135820 O\n0.827309 0.789271 0.631885 O\n0.197523 0.210537 0.366965 O\n0.194865 0.215392 0.871774 O\n0.194675 0.710023 0.366506 O\n0.195342 0.713501 0.866592 O\n0.694712 0.208967 0.366409 O\n0.691286 0.208059 0.863948 O\n0.695677 0.710555 0.367487 O\n0.700193 0.715663 0.866232 O\n0.427252 0.072515 0.250161 O\n0.428940 0.063843 0.741229 O\n0.429765 0.576584 0.250340 O\n0.436198 0.573887 0.757644 O\n0.925018 0.069832 0.250095 O\n0.919865 0.068054 0.749292 O\n0.925080 0.574070 0.250313 O\n0.928300 0.578107 0.749649 O\n0.173054 0.430907 0.250144 O\n0.186349 0.439085 0.758376 O\n0.178884 0.923539 0.249862 O\n0.179209 0.919607 0.750045 O\n0.677715 0.427218 0.250219 O\n0.683778 0.441189 0.759133 O\n0.674462 0.927750 0.250210 O\n0.675932 0.922292 0.749853 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.007646230429964,
"density_atomic": 0.0769249474423865,
"volume": 1871.9544801489772,
"volume_molar": 7.828592622062338,
"formula_full": "Sr4 Ca28 Mn24 Fe8 O80",
"formula_reduced": "SrCa7Mn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1106.78858789,
"energy_per_atom": -7.686031860347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.74858789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6127763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.269000Z",
"spacegroup": 1
}
]
}