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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12150",
"results": [
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
"energy_per_atom": -7.776444155750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.57506492,
"band_gap": 0.3636999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
"energy_per_atom": -7.916482262564104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.73523296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
},
{
"id": "mp-1256499",
"created_at": "2022-09-04T14:42:37.432955Z",
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{
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"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
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"elements": [
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"Fe",
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"updated_at": "2021-11-28T01:37:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-1100141",
"created_at": "2022-09-04T14:45:16.315677Z",
"structure_string": "K20 Na12 Ta28 Nb4 O80\n1.0\n0.024989 -0.014356 11.499808\n11.388732 -0.015458 0.024525\n-5.727691 15.865280 -5.781568\nK Na Ta Nb O\n20 12 28 4 80\ndirect\n0.308336 0.064861 0.121159 K\n0.305943 0.565829 0.123003 K\n0.810584 0.058464 0.121495 K\n0.803851 0.554872 0.119672 K\n0.813722 0.567913 0.625181 K\n0.191972 0.944914 0.381126 K\n0.185822 0.930812 0.872033 K\n0.689754 0.438249 0.380450 K\n0.675689 0.429553 0.872657 K\n0.689146 0.936433 0.377679 K\n0.688133 0.932453 0.887757 K\n0.054895 0.313370 0.121151 K\n0.061504 0.812799 0.119957 K\n0.558658 0.308843 0.122229 K\n0.560865 0.808059 0.122346 K\n0.437718 0.193446 0.380145 K\n0.434412 0.694421 0.377236 K\n0.441946 0.700812 0.877994 K\n0.937274 0.687289 0.381722 K\n0.937594 0.692142 0.875558 K\n0.294424 0.069869 0.606882 Na\n0.313085 0.570315 0.614235 Na\n0.804776 0.068675 0.611135 Na\n0.188264 0.437042 0.384638 Na\n0.188743 0.433469 0.894166 Na\n0.042654 0.288649 0.604864 Na\n0.063484 0.803085 0.613453 Na\n0.556806 0.304566 0.612200 Na\n0.547078 0.788585 0.604470 Na\n0.437921 0.206721 0.894510 Na\n0.944655 0.198347 0.384637 Na\n0.940450 0.204906 0.889199 Na\n0.996848 0.001626 0.999615 Ta\n0.998980 0.002045 0.500572 Ta\n0.995238 0.500042 0.998168 Ta\n0.003806 0.503790 0.507228 Ta\n0.496326 0.999841 0.998385 Ta\n0.500053 0.002945 0.503061 Ta\n0.494559 0.499102 0.997318 Ta\n0.499685 0.502306 0.501106 Ta\n0.246349 0.251041 0.999486 Ta\n0.250917 0.256316 0.504989 Ta\n0.245658 0.747053 0.995074 Ta\n0.250588 0.752752 0.502626 Ta\n0.746754 0.248565 0.000545 Ta\n0.750328 0.251675 0.501060 Ta\n0.747642 0.746727 0.999118 Ta\n0.749757 0.753288 0.502315 Ta\n0.119510 0.129467 0.253089 Ta\n0.099139 0.109235 0.748233 Ta\n0.102811 0.625471 0.251043 Ta\n0.640886 0.111541 0.250862 Ta\n0.588016 0.076388 0.748083 Ta\n0.623488 0.606129 0.250056 Ta\n0.357688 0.392015 0.251400 Ta\n0.372923 0.895907 0.249437 Ta\n0.878737 0.374425 0.254773 Ta\n0.873647 0.382386 0.748724 Ta\n0.892991 0.874297 0.250673 Ta\n0.843833 0.899444 0.748416 Ta\n0.149173 0.564895 0.749257 Nb\n0.618582 0.611657 0.747925 Nb\n0.343530 0.411523 0.748916 Nb\n0.386287 0.924425 0.748216 Nb\n0.120271 0.126250 0.497211 O\n0.117261 0.123513 0.992010 O\n0.127947 0.627854 0.503356 O\n0.120310 0.621485 0.994970 O\n0.625195 0.127416 0.503922 O\n0.619478 0.125676 0.997711 O\n0.622360 0.627489 0.498097 O\n0.620348 0.622595 0.997168 O\n0.121371 0.375610 0.999849 O\n0.126827 0.380168 0.507422 O\n0.121691 0.875252 0.996489 O\n0.130308 0.884261 0.513433 O\n0.617448 0.370790 0.996071 O\n0.625472 0.377397 0.505726 O\n0.623118 0.876029 0.002896 O\n0.626780 0.881200 0.507218 O\n0.375118 0.129484 0.504025 O\n0.369111 0.125101 0.994928 O\n0.369597 0.623577 0.495710 O\n0.368859 0.623032 0.998062 O\n0.871635 0.123342 0.493083 O\n0.870195 0.124150 0.996358 O\n0.877802 0.629405 0.503522 O\n0.871197 0.621660 0.997595 O\n0.370090 0.375014 0.999603 O\n0.376304 0.381694 0.508969 O\n0.372969 0.876213 0.999097 O\n0.377315 0.879708 0.505440 O\n0.869440 0.370974 0.997087 O\n0.879164 0.376978 0.505832 O\n0.875962 0.876028 0.003004 O\n0.878954 0.882410 0.508900 O\n0.062160 0.073383 0.127127 O\n0.058172 0.092627 0.630325 O\n0.058094 0.571597 0.128368 O\n0.073488 0.576216 0.634056 O\n0.563843 0.070686 0.128416 O\n0.560910 0.076146 0.634837 O\n0.560476 0.566467 0.127391 O\n0.560898 0.579078 0.624929 O\n0.431570 0.428455 0.372356 O\n0.424178 0.432942 0.870695 O\n0.436429 0.937302 0.375593 O\n0.438400 0.941906 0.869937 O\n0.940544 0.428174 0.376567 O\n0.932114 0.426923 0.871875 O\n0.940616 0.924054 0.375183 O\n0.920768 0.937833 0.869207 O\n0.307101 0.310058 0.126381 O\n0.304717 0.303559 0.629487 O\n0.311016 0.813187 0.127362 O\n0.327430 0.811238 0.630377 O\n0.810583 0.305926 0.125909 O\n0.820988 0.299144 0.625395 O\n0.816204 0.803494 0.129792 O\n0.809673 0.813227 0.629105 O\n0.184668 0.203170 0.375762 O\n0.180766 0.202820 0.867147 O\n0.179489 0.700274 0.374887 O\n0.189921 0.684501 0.867480 O\n0.684357 0.194783 0.372850 O\n0.675349 0.174985 0.864193 O\n0.686307 0.693070 0.374046 O\n0.688801 0.687570 0.874139 O\n0.501959 0.005853 0.251811 O\n0.422472 0.104436 0.749050 O\n0.497951 0.493387 0.250725 O\n0.480912 0.508524 0.745528 O\n0.000786 0.005839 0.253029 O\n0.994612 0.983807 0.748240 O\n0.994734 0.498671 0.251889 O\n0.978978 0.508039 0.750295 O\n0.237769 0.503279 0.253498 O\n0.169971 0.388321 0.748435 O\n0.246588 0.006120 0.252506 O\n0.222966 0.996447 0.742167 O\n0.749629 0.495239 0.251020 O\n0.720104 0.451648 0.739564 O\n0.760752 0.000158 0.254026 O\n0.677005 0.925598 0.737580 O\n",
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],
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"formula_full": "K20 Na12 Ta28 Nb4 O80",
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},
{
"id": "mp-555791",
"created_at": "2022-09-04T14:48:15.036095Z",
"structure_string": "Si48 O96\n1.0\n-10.266919 10.266919 10.266919\n10.266919 -10.266919 10.266919\n10.266919 10.266919 -10.266919\nSi O\n48 96\ndirect\n0.652487 0.896189 0.401597 Si\n0.749110 0.347513 0.243702 Si\n0.243702 0.347513 0.749110 Si\n0.103811 0.347513 0.598403 Si\n0.756298 0.505409 0.103811 Si\n0.494591 0.243702 0.896189 Si\n0.505409 0.103811 0.756298 Si\n0.505409 0.401597 0.749110 Si\n0.401597 0.505409 0.749110 Si\n0.505409 0.756298 0.103811 Si\n0.749110 0.505409 0.401597 Si\n0.505409 0.749110 0.401597 Si\n0.598403 0.494591 0.250890 Si\n0.250890 0.494591 0.598403 Si\n0.347513 0.598403 0.103811 Si\n0.347513 0.749110 0.243702 Si\n0.103811 0.505409 0.756298 Si\n0.598403 0.103811 0.347513 Si\n0.896189 0.401597 0.652487 Si\n0.347513 0.103811 0.598403 Si\n0.896189 0.243702 0.494591 Si\n0.749110 0.243702 0.347513 Si\n0.896189 0.652487 0.401597 Si\n0.652487 0.250890 0.756298 Si\n0.243702 0.749110 0.347513 Si\n0.401597 0.749110 0.505409 Si\n0.401597 0.652487 0.896189 Si\n0.250890 0.652487 0.756298 Si\n0.347513 0.243702 0.749110 Si\n0.401597 0.896189 0.652487 Si\n0.243702 0.896189 0.494591 Si\n0.494591 0.896189 0.243702 Si\n0.896189 0.494591 0.243702 Si\n0.494591 0.598403 0.250890 Si\n0.756298 0.652487 0.250890 Si\n0.250890 0.598403 0.494591 Si\n0.749110 0.401597 0.505409 Si\n0.598403 0.250890 0.494591 Si\n0.250890 0.756298 0.652487 Si\n0.243702 0.494591 0.896189 Si\n0.494591 0.250890 0.598403 Si\n0.652487 0.401597 0.896189 Si\n0.756298 0.250890 0.652487 Si\n0.756298 0.103811 0.505409 Si\n0.598403 0.347513 0.103811 Si\n0.103811 0.598403 0.347513 Si\n0.652487 0.756298 0.250890 Si\n0.103811 0.756298 0.505409 Si\n0.514323 0.245677 0.514323 O\n0.835287 0.393214 0.228501 O\n0.755886 0.327795 0.428091 O\n0.349160 0.849160 0.698321 O\n0.428091 0.100296 0.672205 O\n0.571909 0.244114 0.672205 O\n0.327795 0.571909 0.899704 O\n0.164713 0.557927 0.393214 O\n0.500000 0.650840 0.349160 O\n0.244114 0.672205 0.571909 O\n0.349160 0.698321 0.849160 O\n0.500000 0.150840 0.849160 O\n0.268646 0.754323 0.268646 O\n0.835287 0.228501 0.393214 O\n0.000000 0.514323 0.268646 O\n0.731354 0.731354 0.245677 O\n0.571909 0.899704 0.327795 O\n0.442073 0.835287 0.606786 O\n0.500000 0.849160 0.150840 O\n0.327795 0.755886 0.428091 O\n0.731354 0.485677 0.000000 O\n0.349160 0.650840 0.500000 O\n0.393214 0.557927 0.164713 O\n0.228501 0.835287 0.393214 O\n0.899704 0.571909 0.327795 O\n0.268646 0.000000 0.514323 O\n0.835287 0.442073 0.606786 O\n0.428091 0.755886 0.327795 O\n0.849160 0.349160 0.698321 O\n0.849160 0.150840 0.500000 O\n0.244114 0.571909 0.672205 O\n0.485677 0.485677 0.754323 O\n0.849160 0.698321 0.349160 O\n0.100296 0.428091 0.672205 O\n0.349160 0.500000 0.650840 O\n0.268646 0.268646 0.754323 O\n0.650840 0.150840 0.301679 O\n0.835287 0.606786 0.442073 O\n0.428091 0.327795 0.755886 O\n0.754323 0.485677 0.485677 O\n0.000000 0.268646 0.514323 O\n0.606786 0.442073 0.835287 O\n0.606786 0.771499 0.164713 O\n0.672205 0.428091 0.100296 O\n0.771499 0.164713 0.606786 O\n0.500000 0.349160 0.650840 O\n0.268646 0.514323 0.000000 O\n0.100296 0.672205 0.428091 O\n0.514323 0.268646 0.000000 O\n0.485677 0.754323 0.485677 O\n0.698321 0.349160 0.849160 O\n0.606786 0.164713 0.771499 O\n0.771499 0.606786 0.164713 O\n0.150840 0.500000 0.849160 O\n0.557927 0.164713 0.393214 O\n0.485677 0.731354 0.000000 O\n0.393214 0.835287 0.228501 O\n0.650840 0.500000 0.349160 O\n0.571909 0.672205 0.244114 O\n0.150840 0.301679 0.650840 O\n0.442073 0.606786 0.835287 O\n0.301679 0.150840 0.650840 O\n0.514323 0.514323 0.245677 O\n0.301679 0.650840 0.150840 O\n0.571909 0.327795 0.899704 O\n0.327795 0.899704 0.571909 O\n0.164713 0.771499 0.606786 O\n0.164713 0.393214 0.557927 O\n0.731354 0.245677 0.731354 O\n0.849160 0.500000 0.150840 O\n0.606786 0.835287 0.442073 O\n0.393214 0.164713 0.557927 O\n0.731354 0.000000 0.485677 O\n0.557927 0.393214 0.164713 O\n0.672205 0.244114 0.571909 O\n0.755886 0.428091 0.327795 O\n0.428091 0.672205 0.100296 O\n0.698321 0.849160 0.349160 O\n0.327795 0.428091 0.755886 O\n0.650840 0.349160 0.500000 O\n0.000000 0.731354 0.485677 O\n0.245677 0.731354 0.731354 O\n0.164713 0.606786 0.771499 O\n0.754323 0.268646 0.268646 O\n0.000000 0.485677 0.731354 O\n0.393214 0.228501 0.835287 O\n0.899704 0.327795 0.571909 O\n0.672205 0.100296 0.428091 O\n0.650840 0.301679 0.150840 O\n0.228501 0.393214 0.835287 O\n0.150840 0.849160 0.500000 O\n0.245677 0.514323 0.514323 O\n0.485677 0.000000 0.731354 O\n0.150840 0.650840 0.301679 O\n0.514323 0.000000 0.268646 O\n0.672205 0.571909 0.244114 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.1062949814317262,
"density_atomic": 0.033264583772628344,
"volume": 4328.928357687431,
"volume_molar": 18.10376104857593,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1200.04148665,
"energy_per_atom": -8.333621435069444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.08948665,
"band_gap": 5.7384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.694000Z",
"spacegroup": 229
}
]
}