HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=72",
"results": [
{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
"structure_string": "Mo8 H104 C32 N8 O20 F24\n1.0\n11.005946 0.000000 0.000000\n0.000000 12.140280 0.000000\n0.000000 0.000000 14.092098\nMo H C N O F\n8 104 32 8 20 24\ndirect\n0.453995 0.253764 0.782867 Mo\n0.046005 0.753764 0.782867 Mo\n0.073799 0.245463 0.718241 Mo\n0.573799 0.245463 0.281759 Mo\n0.926201 0.745463 0.281759 Mo\n0.953995 0.253764 0.217133 Mo\n0.426201 0.745463 0.718241 Mo\n0.546005 0.753764 0.217133 Mo\n0.911486 0.116968 0.526636 H\n0.144253 0.049566 0.340076 H\n0.626136 0.485359 0.261474 H\n0.278894 0.370799 0.146716 H\n0.379643 0.120364 0.069243 H\n0.386399 0.515597 0.936349 H\n0.785406 0.388283 0.444746 H\n0.627900 0.476276 0.064164 H\n0.891983 0.621142 0.973865 H\n0.237728 0.615589 0.157634 H\n0.625111 0.368944 0.555867 H\n0.395568 0.475691 0.149614 H\n0.897293 0.009822 0.438368 H\n0.113601 0.015597 0.936349 H\n0.614230 0.382621 0.964702 H\n0.221106 0.870799 0.146716 H\n0.372100 0.976276 0.935836 H\n0.097710 0.472520 0.355430 H\n0.608249 0.875503 0.944882 H\n0.730868 0.386043 0.651759 H\n0.266170 0.865049 0.950542 H\n0.895568 0.475691 0.850386 H\n0.898178 0.414606 0.534238 H\n0.877148 0.010338 0.845713 H\n0.391751 0.375503 0.055118 H\n0.351734 0.648461 0.434856 H\n0.727448 0.120357 0.061260 H\n0.127176 0.012436 0.560711 H\n0.203190 0.626425 0.563560 H\n0.122852 0.510338 0.154287 H\n0.851734 0.648461 0.565144 H\n0.269132 0.886043 0.348241 H\n0.766170 0.865049 0.049458 H\n0.622852 0.510338 0.845713 H\n0.233830 0.365049 0.950542 H\n0.402290 0.972520 0.355430 H\n0.126136 0.485359 0.738526 H\n0.613601 0.015597 0.063651 H\n0.714594 0.888283 0.444746 H\n0.108249 0.875503 0.055118 H\n0.588514 0.616968 0.526636 H\n0.648266 0.148461 0.565144 H\n0.873864 0.985359 0.261474 H\n0.373864 0.985359 0.738526 H\n0.620357 0.620364 0.930757 H\n0.597710 0.472520 0.644570 H\n0.737728 0.615589 0.842366 H\n0.885770 0.882621 0.964702 H\n0.902290 0.972520 0.644570 H\n0.377148 0.010338 0.154287 H\n0.355747 0.549566 0.340076 H\n0.252950 0.418118 0.754545 H\n0.285406 0.388283 0.555254 H\n0.385770 0.882621 0.035298 H\n0.120357 0.620364 0.069243 H\n0.102707 0.509822 0.561632 H\n0.747050 0.918118 0.245455 H\n0.127900 0.476276 0.935836 H\n0.230868 0.386043 0.348241 H\n0.104432 0.975691 0.149614 H\n0.148266 0.148461 0.434856 H\n0.627176 0.012436 0.439289 H\n0.273550 0.139756 0.353795 H\n0.601822 0.914606 0.534238 H\n0.773550 0.139756 0.646205 H\n0.101822 0.914606 0.465762 H\n0.125111 0.368944 0.444133 H\n0.272552 0.620357 0.938740 H\n0.398178 0.414606 0.465762 H\n0.088514 0.616968 0.473364 H\n0.604432 0.975691 0.850386 H\n0.226450 0.639756 0.353795 H\n0.726450 0.639756 0.646205 H\n0.874889 0.868944 0.555867 H\n0.397293 0.009822 0.561632 H\n0.855747 0.549566 0.659924 H\n0.602707 0.509822 0.438368 H\n0.108017 0.121142 0.026135 H\n0.703190 0.626425 0.436440 H\n0.374889 0.868944 0.444133 H\n0.752950 0.418118 0.245455 H\n0.733830 0.365049 0.049458 H\n0.772552 0.620357 0.061260 H\n0.872100 0.976276 0.064164 H\n0.762272 0.115589 0.842366 H\n0.247050 0.918118 0.754545 H\n0.796810 0.126425 0.436440 H\n0.296810 0.126425 0.563560 H\n0.886399 0.515597 0.063651 H\n0.644253 0.049566 0.659924 H\n0.372824 0.512436 0.560711 H\n0.608017 0.121142 0.973865 H\n0.227448 0.120357 0.938740 H\n0.411486 0.116968 0.473364 H\n0.214594 0.888283 0.555254 H\n0.891751 0.375503 0.944882 H\n0.721106 0.870799 0.853284 H\n0.262272 0.115589 0.157634 H\n0.872824 0.512436 0.439289 H\n0.114230 0.382621 0.035298 H\n0.879643 0.120364 0.930757 H\n0.769132 0.886043 0.651759 H\n0.391983 0.621142 0.026135 H\n0.778894 0.370799 0.853284 H\n0.167460 0.428272 0.395860 C\n0.832531 0.569471 0.017510 C\n0.151147 0.570380 0.518394 C\n0.667469 0.069471 0.017510 C\n0.830891 0.451881 0.486737 C\n0.162713 0.924830 0.104327 C\n0.297397 0.592982 0.390695 C\n0.178740 0.566288 0.111557 C\n0.167469 0.069471 0.982490 C\n0.169109 0.951881 0.513263 C\n0.332540 0.928272 0.395860 C\n0.323350 0.925227 0.987219 C\n0.702603 0.092982 0.609305 C\n0.832540 0.928272 0.604140 C\n0.678740 0.566288 0.888443 C\n0.651147 0.570380 0.481606 C\n0.848853 0.070380 0.481606 C\n0.321260 0.066288 0.111557 C\n0.332531 0.569471 0.982490 C\n0.823350 0.925227 0.012781 C\n0.662713 0.924830 0.895673 C\n0.669109 0.951881 0.486737 C\n0.330891 0.451881 0.513263 C\n0.202603 0.092982 0.390695 C\n0.348853 0.070380 0.518394 C\n0.337287 0.424830 0.104327 C\n0.676650 0.425227 0.012781 C\n0.176650 0.425227 0.987219 C\n0.797397 0.592982 0.609305 C\n0.837287 0.424830 0.895673 C\n0.667460 0.428272 0.604140 C\n0.821260 0.066288 0.888443 C\n0.743483 0.998017 0.953621 N\n0.256517 0.498017 0.046379 N\n0.737174 0.510264 0.545763 N\n0.243483 0.998017 0.046379 N\n0.262826 0.010264 0.454237 N\n0.762826 0.010264 0.545763 N\n0.237174 0.510264 0.454237 N\n0.756517 0.498017 0.953621 N\n0.971145 0.609493 0.291788 O\n0.391759 0.769226 0.197495 O\n0.442392 0.318592 0.307132 O\n0.557608 0.818592 0.692868 O\n0.102481 0.887623 0.797335 O\n0.830005 0.914682 0.273139 O\n0.528855 0.109493 0.291788 O\n0.108241 0.269226 0.197495 O\n0.471145 0.609493 0.708212 O\n0.608241 0.269226 0.802505 O\n0.057608 0.818592 0.307132 O\n0.330005 0.914682 0.726861 O\n0.897519 0.387623 0.202665 O\n0.602481 0.887623 0.202665 O\n0.942392 0.318592 0.692868 O\n0.891759 0.769226 0.802505 O\n0.669995 0.414682 0.273139 O\n0.397519 0.387623 0.797335 O\n0.169995 0.414682 0.726861 O\n0.028855 0.109493 0.708212 O\n0.142948 0.254171 0.590341 F\n0.242177 0.708417 0.753908 F\n0.062028 0.257199 0.855581 F\n0.038335 0.586062 0.762376 F\n0.089860 0.707858 0.911660 F\n0.757823 0.208417 0.246092 F\n0.857052 0.754171 0.409659 F\n0.461665 0.086062 0.762376 F\n0.742177 0.708417 0.246092 F\n0.457148 0.255744 0.645530 F\n0.589860 0.707858 0.088340 F\n0.910140 0.207858 0.088340 F\n0.437972 0.757199 0.855581 F\n0.257823 0.208417 0.753908 F\n0.357052 0.754171 0.590341 F\n0.642948 0.254171 0.409659 F\n0.961665 0.086062 0.237624 F\n0.957148 0.255744 0.354470 F\n0.410140 0.207858 0.911660 F\n0.542852 0.755744 0.354470 F\n0.562028 0.257199 0.144419 F\n0.937972 0.757199 0.144419 F\n0.538335 0.586062 0.237624 F\n0.042852 0.755744 0.645530 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mo-N-O",
"density": 1.8913947515491305,
"density_atomic": 0.10409367361987978,
"volume": 1882.9194242460471,
"volume_molar": 5.7853090880346185,
"formula_full": "Mo8 H104 C32 N8 O20 F24",
"formula_reduced": "Mo2H26C8N2O5F6",
"formula_anonymous": "A2B2C5D6E8F26",
"energy": -1111.35157296,
"energy_per_atom": -5.670161086530613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.01957296,
"band_gap": 3.8239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.549000Z",
"spacegroup": 29
},
{
"id": "mp-1217955",
"created_at": "2022-09-04T14:41:07.018793Z",
"structure_string": "Ta11 Co104 B30\n1.0\n-0.000000 0.000000 -10.506877\n10.516653 -5.258005 -5.253439\n-5.257872 -10.515100 5.253439\nTa Co B\n11 104 30\ndirect\n0.250014 0.500000 0.500000 Ta\n0.849949 0.700074 0.900026 Ta\n0.449914 0.900109 0.299931 Ta\n0.050092 0.099891 0.700069 Ta\n0.649997 0.299926 0.099974 Ta\n0.150051 0.299926 0.099974 Ta\n0.749986 0.500000 0.500000 Ta\n0.350003 0.700074 0.900026 Ta\n0.949908 0.900109 0.299931 Ta\n0.550086 0.099891 0.700069 Ta\n0.000000 -0.000000 0.000000 Ta\n0.861233 0.069381 0.791848 Co\n0.464568 0.267991 0.197127 Co\n0.064711 0.467777 0.597199 Co\n0.664877 0.667228 0.996981 Co\n0.266557 0.866615 0.399730 Co\n0.267940 0.535030 0.732384 Co\n0.866543 0.733523 0.133445 Co\n0.467685 0.935194 0.532641 Co\n0.069450 0.138939 0.930662 Co\n0.667426 0.335466 0.332669 Co\n0.935010 0.532628 0.064854 Co\n0.535637 0.732349 0.464972 Co\n0.138789 0.930648 0.861087 Co\n0.733156 0.133439 0.266412 Co\n0.334665 0.332742 0.664600 Co\n0.930641 0.208141 0.069424 Co\n0.532472 0.402838 0.467783 Co\n0.133238 0.600158 0.866633 Co\n0.732629 0.802745 0.268003 Co\n0.332129 0.003067 0.667326 Co\n0.929414 0.535030 0.732384 Co\n0.533379 0.733523 0.133445 Co\n0.129762 0.935194 0.532641 Co\n0.722273 0.138939 0.930662 Co\n0.329777 0.335466 0.332669 Co\n0.464363 0.267651 0.535028 Co\n0.064990 0.467372 0.935146 Co\n0.665335 0.667258 0.335400 Co\n0.266844 0.866561 0.733588 Co\n0.861211 0.069352 0.138913 Co\n0.467528 0.597162 0.532217 Co\n0.069359 0.791859 0.930576 Co\n0.667871 0.996933 0.332674 Co\n0.267371 0.197255 0.731997 Co\n0.866762 0.399842 0.133367 Co\n0.133457 0.266477 0.866555 Co\n0.732060 0.464970 0.267616 Co\n0.332574 0.664534 0.667331 Co\n0.930550 0.861061 0.069338 Co\n0.532315 0.064806 0.467359 Co\n0.597215 0.532628 0.064854 Co\n0.196986 0.732349 0.464972 Co\n0.791650 0.930648 0.861087 Co\n0.399817 0.133439 0.266412 Co\n0.997193 0.332742 0.664600 Co\n0.535432 0.732009 0.802873 Co\n0.138767 0.930619 0.208152 Co\n0.733443 0.133385 0.600270 Co\n0.335123 0.332772 0.003019 Co\n0.935289 0.532223 0.402801 Co\n0.466621 0.266477 0.866555 Co\n0.070586 0.464970 0.267616 Co\n0.670223 0.664534 0.667331 Co\n0.277727 0.861061 0.069338 Co\n0.870239 0.064806 0.467359 Co\n0.803014 0.267651 0.535028 Co\n0.402785 0.467372 0.935146 Co\n0.002807 0.667258 0.335400 Co\n0.600183 0.866561 0.733588 Co\n0.208350 0.069352 0.138913 Co\n0.676584 0.353716 0.939511 Co\n0.276730 0.553526 0.339419 Co\n0.876823 0.753269 0.739358 Co\n0.477203 0.953480 0.139501 Co\n0.076847 0.153397 0.539382 Co\n0.862548 0.260649 0.753250 Co\n0.462556 0.460598 0.153409 Co\n0.062695 0.660581 0.553551 Co\n0.662324 0.860474 0.953446 Co\n0.262874 0.060530 0.353728 Co\n0.769746 0.539402 0.846591 Co\n0.369947 0.739351 0.246750 Co\n0.969676 0.939470 0.646272 Co\n0.569351 0.139526 0.046554 Co\n0.169725 0.339419 0.446449 Co\n0.490836 0.446474 0.660581 Co\n0.090789 0.646284 0.060489 Co\n0.690862 0.846603 0.460618 Co\n0.291182 0.046520 0.860499 Co\n0.890734 0.246731 0.260642 Co\n0.723270 0.446474 0.660581 Co\n0.323416 0.646284 0.060489 Co\n0.923153 0.846603 0.460618 Co\n0.522797 0.046520 0.860499 Co\n0.123177 0.246731 0.260642 Co\n0.537444 0.539402 0.846591 Co\n0.137452 0.739351 0.246750 Co\n0.737126 0.939470 0.646272 Co\n0.337676 0.139526 0.046554 Co\n0.937305 0.339419 0.446449 Co\n0.630053 0.260649 0.753250 Co\n0.230254 0.460598 0.153409 Co\n0.830275 0.660581 0.553551 Co\n0.430649 0.860474 0.953446 Co\n0.030324 0.060530 0.353728 Co\n0.909211 0.353716 0.939511 Co\n0.509164 0.553526 0.339419 Co\n0.109266 0.753269 0.739358 Co\n0.708818 0.953480 0.139501 Co\n0.309138 0.153397 0.539382 Co\n0.599932 0.200226 0.400089 Co\n0.199795 0.400102 0.799693 Co\n0.800205 0.599898 0.200307 Co\n0.400068 0.799774 0.599911 Co\n0.473802 0.400354 0.799816 B\n0.074340 0.599646 0.200184 B\n0.674006 0.799810 0.599722 B\n0.270846 -0.000000 0.000000 B\n0.874095 0.200190 0.400278 B\n0.744993 0.490716 0.980703 B\n0.345577 0.689967 0.381121 B\n0.945854 0.891693 0.783401 B\n0.545238 0.090423 0.180898 B\n0.145196 0.290374 0.580765 B\n0.837533 0.216620 0.891686 B\n0.435551 0.419234 0.290336 B\n0.035557 0.618902 0.690016 B\n0.635596 0.819173 0.090365 B\n0.235711 0.019243 0.490664 B\n0.925660 0.400354 0.799816 B\n0.526198 0.599646 0.200184 B\n0.125905 0.799810 0.599722 B\n0.729154 -0.000000 0.000000 B\n0.325994 0.200190 0.400278 B\n0.654423 0.310033 0.618879 B\n0.255007 0.509284 0.019297 B\n0.854804 0.709626 0.419235 B\n0.454762 0.909577 0.819102 B\n0.054146 0.108307 0.216599 B\n0.564449 0.580766 0.709664 B\n0.162467 0.783380 0.108314 B\n0.764289 0.980757 0.509336 B\n0.364404 0.180827 0.909635 B\n0.964443 0.381098 0.309984 B\n",
"nsites": 145,
"nelements": 3,
"elements": [
"Ta",
"Co",
"B"
],
"chemical_system": "B-Co-Ta",
"density": 9.654124045219035,
"density_atomic": 0.09983742716700038,
"volume": 1452.3611446582568,
"volume_molar": 6.031947067232238,
"formula_full": "Ta11 Co104 B30",
"formula_reduced": "Ta11(Co52B15)2",
"formula_anonymous": "A11B30C104",
"energy": -1111.30540572,
"energy_per_atom": -7.6641752118620685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.30540572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 86.5177038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.004000Z",
"spacegroup": 87
},
{
"id": "mp-1076750",
"created_at": "2022-09-04T14:40:07.915534Z",
"structure_string": "Sr12 Ca20 Mn28 Fe4 O80\n1.0\n-0.008281 -0.002307 10.991548\n11.156856 0.001853 -0.008538\n-5.571307 15.628240 -5.494796\nSr Ca Mn Fe O\n12 20 28 4 80\ndirect\n0.309333 0.559600 0.609569 Sr\n0.806148 0.057653 0.607894 Sr\n0.808527 0.558849 0.610217 Sr\n0.196635 0.438585 0.386971 Sr\n0.200537 0.442164 0.892507 Sr\n0.695826 0.936968 0.386167 Sr\n0.059464 0.299192 0.608901 Sr\n0.058850 0.801306 0.609732 Sr\n0.559084 0.300372 0.610516 Sr\n0.450140 0.200516 0.889997 Sr\n0.946445 0.197516 0.386307 Sr\n0.949075 0.200302 0.891287 Sr\n0.306317 0.064583 0.108419 Ca\n0.306720 0.059687 0.603612 Ca\n0.305065 0.567218 0.108914 Ca\n0.803306 0.062220 0.104915 Ca\n0.807443 0.562685 0.108399 Ca\n0.201910 0.935936 0.391872 Ca\n0.200514 0.939328 0.896874 Ca\n0.700083 0.437216 0.392110 Ca\n0.701007 0.438097 0.896669 Ca\n0.699973 0.937447 0.894283 Ca\n0.055797 0.291978 0.107076 Ca\n0.055457 0.793202 0.107058 Ca\n0.556126 0.294034 0.108044 Ca\n0.555539 0.792169 0.105904 Ca\n0.558532 0.794459 0.605163 Ca\n0.451295 0.205819 0.392220 Ca\n0.447995 0.706069 0.392853 Ca\n0.451327 0.709261 0.896084 Ca\n0.950371 0.704771 0.392199 Ca\n0.949930 0.709695 0.897527 Ca\n0.004967 0.998309 0.497869 Mn\n0.002570 0.499900 0.497278 Mn\n0.503173 0.998694 0.498319 Mn\n0.507658 0.501553 0.002799 Mn\n0.502993 0.498836 0.496299 Mn\n0.258279 0.252177 0.003501 Mn\n0.254105 0.246831 0.496859 Mn\n0.257697 0.753208 0.002437 Mn\n0.255120 0.751127 0.498202 Mn\n0.756980 0.251887 0.002960 Mn\n0.752168 0.249004 0.497009 Mn\n0.751893 0.746261 0.495873 Mn\n0.110579 0.090389 0.246186 Mn\n0.116500 0.091065 0.752490 Mn\n0.110497 0.599530 0.248242 Mn\n0.114244 0.603616 0.754727 Mn\n0.604105 0.096709 0.245930 Mn\n0.607973 0.092266 0.749327 Mn\n0.605890 0.591574 0.248158 Mn\n0.613434 0.605427 0.754971 Mn\n0.359118 0.404279 0.247086 Mn\n0.367913 0.406085 0.752869 Mn\n0.355067 0.902099 0.248652 Mn\n0.364993 0.901355 0.750617 Mn\n0.853213 0.407464 0.247746 Mn\n0.860235 0.411400 0.756364 Mn\n0.860380 0.897890 0.244507 Mn\n0.857049 0.899044 0.751491 Mn\n0.007239 0.000401 0.002641 Fe\n0.007452 0.502814 0.003896 Fe\n0.506471 0.001513 0.002152 Fe\n0.756219 0.749625 0.001195 Fe\n0.128333 0.118155 0.491806 O\n0.130376 0.123106 0.994751 O\n0.121950 0.624837 0.489765 O\n0.126295 0.628351 0.991568 O\n0.619846 0.121511 0.488560 O\n0.630528 0.122970 0.994010 O\n0.621751 0.618721 0.487413 O\n0.623995 0.618970 0.990980 O\n0.139904 0.380330 0.016261 O\n0.130773 0.376173 0.503853 O\n0.137126 0.879809 0.011288 O\n0.134094 0.878092 0.502779 O\n0.640436 0.380186 0.015153 O\n0.628949 0.375448 0.500589 O\n0.634303 0.878640 0.013092 O\n0.626612 0.871471 0.503740 O\n0.371732 0.115994 0.488046 O\n0.373156 0.120101 0.991712 O\n0.378623 0.625423 0.492310 O\n0.378126 0.627871 0.994534 O\n0.875336 0.120913 0.494080 O\n0.874748 0.119046 0.994151 O\n0.871752 0.617784 0.487434 O\n0.872191 0.615743 0.987255 O\n0.388062 0.386215 0.016241 O\n0.381720 0.375544 0.502155 O\n0.384065 0.883430 0.012599 O\n0.384182 0.881647 0.510750 O\n0.885498 0.381300 0.014482 O\n0.877762 0.378289 0.501670 O\n0.887878 0.882710 0.014152 O\n0.880862 0.873494 0.501348 O\n0.088310 0.093041 0.134688 O\n0.081698 0.076383 0.636017 O\n0.080663 0.598943 0.130773 O\n0.070612 0.583956 0.636553 O\n0.576003 0.095679 0.132502 O\n0.575648 0.081808 0.631367 O\n0.581263 0.594054 0.135664 O\n0.574829 0.587052 0.637182 O\n0.437247 0.409524 0.360792 O\n0.447021 0.414274 0.869590 O\n0.435231 0.907014 0.364441 O\n0.453751 0.912416 0.867560 O\n0.935921 0.414487 0.360354 O\n0.946451 0.411883 0.869159 O\n0.939708 0.912121 0.360500 O\n0.945677 0.910754 0.868330 O\n0.336871 0.290491 0.136042 O\n0.328271 0.297977 0.635550 O\n0.329093 0.792616 0.132670 O\n0.322771 0.798250 0.633327 O\n0.829075 0.292655 0.135466 O\n0.822590 0.310597 0.639466 O\n0.831443 0.783818 0.132466 O\n0.817876 0.800846 0.634172 O\n0.188452 0.194376 0.361066 O\n0.192054 0.204683 0.867082 O\n0.199027 0.707027 0.368898 O\n0.203630 0.712534 0.871101 O\n0.685924 0.198644 0.361182 O\n0.690442 0.209204 0.868275 O\n0.690027 0.695976 0.361572 O\n0.698922 0.715506 0.868982 O\n0.426211 0.071480 0.249353 O\n0.422949 0.065743 0.742831 O\n0.426582 0.576496 0.249148 O\n0.438892 0.579997 0.759145 O\n0.928641 0.062994 0.238786 O\n0.936866 0.059167 0.749877 O\n0.923234 0.570917 0.249422 O\n0.937433 0.578648 0.761388 O\n0.179275 0.424242 0.240322 O\n0.189535 0.440092 0.751317 O\n0.173119 0.920629 0.247585 O\n0.188895 0.927766 0.760144 O\n0.670279 0.420894 0.248231 O\n0.684348 0.437681 0.760295 O\n0.680052 0.929632 0.240027 O\n0.677277 0.921526 0.751895 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240937685528422,
"density_atomic": 0.07513777371720268,
"volume": 1916.4794600113553,
"volume_molar": 8.014797966553592,
"formula_full": "Sr12 Ca20 Mn28 Fe4 O80",
"formula_reduced": "Sr3Ca5Mn7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1110.1856637,
"energy_per_atom": -7.709622664583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.4976637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.7042457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.385000Z",
"spacegroup": 1
},
{
"id": "mp-1247665",
"created_at": "2022-09-04T14:48:22.262510Z",
"structure_string": "Sr12 Ca20 Mn32 O80\n1.0\n11.206355 -0.027349 -0.110679\n-0.035626 15.571196 -0.048932\n-0.108614 -0.032129 11.194855\nSr Ca Mn O\n12 20 32 80\ndirect\n0.004632 0.115358 0.499645 Sr\n0.002909 0.116033 0.001002 Sr\n0.004060 0.618177 0.501353 Sr\n0.511694 0.375468 0.994787 Sr\n0.513130 0.375792 0.495026 Sr\n0.511801 0.875217 0.992640 Sr\n0.234512 0.386097 0.259563 Sr\n0.235722 0.385707 0.757927 Sr\n0.235223 0.883263 0.264112 Sr\n0.233844 0.117685 0.251983 Sr\n0.232353 0.119111 0.753113 Sr\n0.230714 0.621267 0.247207 Sr\n0.001594 0.610982 0.004509 Ca\n0.544377 0.129497 0.484446 Ca\n0.545451 0.129306 0.984590 Ca\n0.544037 0.629650 0.487476 Ca\n0.546365 0.629625 0.985564 Ca\n0.513666 0.873326 0.496997 Ca\n0.957179 0.384231 0.001349 Ca\n0.958365 0.385256 0.499511 Ca\n0.958516 0.883899 0.001721 Ca\n0.957518 0.883559 0.499395 Ca\n0.222286 0.889741 0.766431 Ca\n0.764502 0.375677 0.257408 Ca\n0.761822 0.375795 0.755764 Ca\n0.763075 0.876582 0.256420 Ca\n0.754143 0.873742 0.754067 Ca\n0.231387 0.619211 0.748134 Ca\n0.779119 0.120576 0.251381 Ca\n0.778670 0.120594 0.753919 Ca\n0.778165 0.620246 0.251060 Ca\n0.781702 0.619886 0.755885 Ca\n0.994277 0.995141 0.251514 Mn\n0.991776 0.994126 0.751283 Mn\n0.993333 0.497032 0.250067 Mn\n0.995642 0.496587 0.753050 Mn\n0.511348 0.990030 0.235787 Mn\n0.506076 0.988585 0.734343 Mn\n0.507552 0.494068 0.233374 Mn\n0.508173 0.495800 0.737775 Mn\n0.244315 0.997156 0.016784 Mn\n0.246781 0.995680 0.522320 Mn\n0.240176 0.501885 0.013991 Mn\n0.244227 0.501549 0.521789 Mn\n0.746869 0.001921 0.997201 Mn\n0.743348 0.001301 0.497640 Mn\n0.747135 0.503032 0.998525 Mn\n0.746140 0.503965 0.499054 Mn\n0.265534 0.246518 0.970225 Mn\n0.267281 0.245956 0.470914 Mn\n0.264969 0.743297 0.956268 Mn\n0.268043 0.745428 0.474367 Mn\n0.755316 0.248066 0.003138 Mn\n0.755206 0.247440 0.504121 Mn\n0.759834 0.747228 0.002188 Mn\n0.753007 0.748741 0.505151 Mn\n0.990554 0.252336 0.261455 Mn\n0.989785 0.252560 0.760904 Mn\n0.988644 0.751736 0.260384 Mn\n0.994330 0.751242 0.761356 Mn\n0.519270 0.251511 0.255871 Mn\n0.518451 0.251418 0.755335 Mn\n0.520150 0.750473 0.259771 Mn\n0.516180 0.746150 0.752409 Mn\n0.593431 0.250832 0.102536 O\n0.593128 0.250364 0.601750 O\n0.588547 0.752312 0.105090 O\n0.590508 0.755522 0.595759 O\n0.404647 0.204269 0.361923 O\n0.404358 0.204652 0.863001 O\n0.403645 0.701990 0.361790 O\n0.402388 0.689124 0.856827 O\n0.893913 0.239605 0.408297 O\n0.894346 0.239917 0.907809 O\n0.891180 0.740287 0.407885 O\n0.907252 0.734018 0.915666 O\n0.146156 0.248306 0.334466 O\n0.144598 0.248842 0.834411 O\n0.141820 0.746392 0.340431 O\n0.161831 0.751354 0.802612 O\n0.656976 0.224977 0.357465 O\n0.656898 0.224948 0.857969 O\n0.655338 0.721180 0.355320 O\n0.660167 0.726503 0.857986 O\n0.860794 0.273144 0.143706 O\n0.860602 0.273467 0.644029 O\n0.857524 0.774529 0.146260 O\n0.859603 0.773197 0.645264 O\n0.359865 0.512364 0.146847 O\n0.355299 0.512475 0.662460 O\n0.361903 0.002495 0.154233 O\n0.350507 0.000698 0.667962 O\n0.850012 0.481281 0.137571 O\n0.855733 0.483031 0.644726 O\n0.852826 0.981888 0.135929 O\n0.848641 0.979837 0.637398 O\n0.153386 0.003528 0.376324 O\n0.148225 0.004590 0.873063 O\n0.154264 0.507976 0.373154 O\n0.148943 0.510131 0.864320 O\n0.627548 0.028431 0.349091 O\n0.623845 0.025243 0.849983 O\n0.621925 0.524736 0.354824 O\n0.629482 0.525618 0.855078 O\n0.880294 0.010414 0.386341 O\n0.880213 0.011989 0.885553 O\n0.881231 0.513083 0.385488 O\n0.886678 0.515066 0.891667 O\n0.096236 0.477523 0.116886 O\n0.096313 0.474984 0.619005 O\n0.100617 0.975502 0.121237 O\n0.098285 0.971626 0.621400 O\n0.604936 0.501054 0.094239 O\n0.603824 0.501635 0.596199 O\n0.603793 0.999948 0.093655 O\n0.594151 0.996450 0.586732 O\n0.993186 0.375307 0.288886 O\n0.992315 0.376424 0.791800 O\n0.993507 0.874044 0.289299 O\n0.995521 0.873021 0.793652 O\n0.475051 0.373336 0.269899 O\n0.479655 0.373413 0.769253 O\n0.483116 0.874091 0.287886 O\n0.484065 0.870448 0.774287 O\n0.997552 0.126981 0.227787 O\n0.996525 0.126895 0.725865 O\n0.994827 0.627943 0.218543 O\n0.998849 0.626371 0.726428 O\n0.235714 0.128084 0.031107 O\n0.238740 0.127406 0.533124 O\n0.214708 0.631971 0.028286 O\n0.231245 0.630277 0.541257 O\n0.755689 0.125308 0.037738 O\n0.752795 0.124260 0.540857 O\n0.755096 0.626375 0.040305 O\n0.753875 0.627770 0.542068 O\n0.286469 0.374967 0.499941 O\n0.283468 0.375539 0.993609 O\n0.297998 0.873545 0.493544 O\n0.283658 0.872310 0.985065 O\n0.741879 0.375377 0.468754 O\n0.741395 0.376165 0.965580 O\n0.735547 0.875429 0.465512 O\n0.743625 0.874561 0.964800 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.158026440178511,
"density_atomic": 0.07372345704515895,
"volume": 1953.2453546202191,
"volume_molar": 8.168554489124359,
"formula_full": "Sr12 Ca20 Mn32 O80",
"formula_reduced": "Sr3Ca5Mn8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1110.1757420600002,
"energy_per_atom": -7.709553764305557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.83974206,
"band_gap": 0.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.892000Z",
"spacegroup": 1
},
{
"id": "mp-1183021",
"created_at": "2022-09-04T14:47:30.128094Z",
"structure_string": "Al22 P24 O96\n1.0\n7.115225 4.107977 14.243106\n-7.115148 4.108003 14.243060\n0.000061 -8.215900 14.243060\nAl P O\n22 24 96\ndirect\n0.749961 0.123494 0.376547 Al\n0.123495 0.376547 0.749961 Al\n0.376546 0.749962 0.123495 Al\n0.249961 0.876547 0.623494 Al\n0.876546 0.623495 0.249962 Al\n0.623495 0.249961 0.876547 Al\n0.805146 0.465789 0.136128 Al\n0.465788 0.136128 0.805147 Al\n0.136129 0.805145 0.465788 Al\n0.305146 0.636128 0.965789 Al\n0.636129 0.965788 0.305145 Al\n0.965788 0.305147 0.636128 Al\n0.194806 0.534266 0.863866 Al\n0.534266 0.863866 0.194806 Al\n0.863866 0.194807 0.534265 Al\n0.694806 0.363866 0.034266 Al\n0.363866 0.034265 0.694807 Al\n0.034266 0.694806 0.363866 Al\n0.114061 0.114085 0.114091 Al\n0.614061 0.614091 0.614085 Al\n0.885927 0.885902 0.885895 Al\n0.385927 0.385895 0.385902 Al\n0.903261 0.238771 0.296610 P\n0.238767 0.296603 0.903271 P\n0.296603 0.903269 0.238767 P\n0.403261 0.796610 0.738771 P\n0.796603 0.738767 0.403269 P\n0.738767 0.403271 0.796603 P\n0.096642 0.761261 0.703519 P\n0.761260 0.703508 0.096650 P\n0.703527 0.096633 0.761264 P\n0.596642 0.203519 0.261261 P\n0.203527 0.261264 0.596633 P\n0.261260 0.596650 0.203508 P\n0.933227 0.328984 0.985799 P\n0.328978 0.985801 0.933233 P\n0.985796 0.933230 0.328986 P\n0.433227 0.485799 0.828984 P\n0.485796 0.828986 0.433230 P\n0.828978 0.433233 0.485801 P\n0.066696 0.671131 0.014125 P\n0.671147 0.014116 0.066684 P\n0.014121 0.066683 0.671144 P\n0.566696 0.514125 0.171131 P\n0.514121 0.171144 0.566683 P\n0.171147 0.566684 0.514116 P\n0.813964 0.208938 0.324833 O\n0.208937 0.324832 0.813963 O\n0.324833 0.813965 0.208936 O\n0.313964 0.824833 0.708938 O\n0.824833 0.708936 0.313965 O\n0.708937 0.313963 0.824832 O\n0.186026 0.791073 0.675159 O\n0.791074 0.675162 0.186024 O\n0.675158 0.186027 0.791077 O\n0.686026 0.175159 0.291073 O\n0.175158 0.291077 0.686027 O\n0.291074 0.686024 0.175162 O\n0.860366 0.369279 0.242770 O\n0.369276 0.242765 0.860371 O\n0.242768 0.860369 0.369276 O\n0.360366 0.742770 0.869279 O\n0.742768 0.869276 0.360369 O\n0.869276 0.360371 0.742765 O\n0.139668 0.630772 0.757169 O\n0.630776 0.757173 0.139663 O\n0.757170 0.139668 0.630773 O\n0.639668 0.257169 0.130772 O\n0.257170 0.130773 0.639668 O\n0.130776 0.639663 0.257173 O\n0.018634 0.188056 0.215042 O\n0.188049 0.215040 0.018639 O\n0.215038 0.018637 0.188050 O\n0.518634 0.715042 0.688056 O\n0.715038 0.688050 0.518637 O\n0.688049 0.518639 0.715040 O\n0.981460 0.811880 0.784931 O\n0.811897 0.784947 0.981436 O\n0.784934 0.981459 0.811888 O\n0.481460 0.284931 0.311880 O\n0.284934 0.311888 0.481459 O\n0.311897 0.481436 0.284947 O\n0.915210 0.194802 0.404299 O\n0.194802 0.404296 0.915211 O\n0.404297 0.915212 0.194801 O\n0.415210 0.904300 0.694802 O\n0.904297 0.694801 0.415212 O\n0.694802 0.415211 0.904296 O\n0.084804 0.805190 0.595707 O\n0.805190 0.595711 0.084801 O\n0.595708 0.084802 0.805191 O\n0.584804 0.095707 0.305190 O\n0.095708 0.305191 0.584802 O\n0.305190 0.584801 0.095711 O\n0.891210 0.414646 0.029085 O\n0.414646 0.029087 0.891208 O\n0.029085 0.891207 0.414646 O\n0.391210 0.529085 0.914646 O\n0.529085 0.914646 0.391207 O\n0.914646 0.391208 0.529087 O\n0.108797 0.585371 0.970929 O\n0.585371 0.970929 0.108796 O\n0.970928 0.108798 0.585369 O\n0.608797 0.470929 0.085371 O\n0.470928 0.085369 0.608798 O\n0.085371 0.608796 0.470929 O\n0.015428 0.213560 0.036250 O\n0.213556 0.036255 0.015433 O\n0.036249 0.015430 0.213558 O\n0.515428 0.536250 0.713560 O\n0.536250 0.713558 0.515430 O\n0.713556 0.515433 0.536255 O\n0.984607 0.786392 0.963774 O\n0.786385 0.963773 0.984610 O\n0.963781 0.984613 0.786380 O\n0.484607 0.463774 0.286392 O\n0.463781 0.286380 0.484613 O\n0.286385 0.484610 0.463773 O\n0.989529 0.379868 0.856223 O\n0.379864 0.856227 0.989530 O\n0.856225 0.989528 0.379868 O\n0.489529 0.356223 0.879868 O\n0.356225 0.879868 0.489528 O\n0.879864 0.489530 0.356227 O\n0.010525 0.620122 0.143751 O\n0.620125 0.143749 0.010522 O\n0.143751 0.010527 0.620121 O\n0.510525 0.643751 0.120122 O\n0.643751 0.120121 0.510527 O\n0.120125 0.510522 0.643749 O\n0.832581 0.313338 0.017526 O\n0.313335 0.017528 0.832582 O\n0.017527 0.832579 0.313339 O\n0.332581 0.517526 0.813338 O\n0.517527 0.813339 0.332579 O\n0.813335 0.332582 0.517528 O\n0.167423 0.686653 0.982466 O\n0.686652 0.982465 0.167422 O\n0.982465 0.167428 0.686651 O\n0.667423 0.482466 0.186653 O\n0.482465 0.186651 0.667428 O\n0.186652 0.667422 0.482465 O\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9098652493883668,
"density_atomic": 0.056848691914215876,
"volume": 2497.8587056018214,
"volume_molar": 10.59327938290533,
"formula_full": "Al22 P24 O96",
"formula_reduced": "Al11(PO4)12",
"formula_anonymous": "A11B12C48",
"energy": -1110.13038104,
"energy_per_atom": -7.817819584788732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.17838104,
"band_gap": 0.062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.9773862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.069000Z",
"spacegroup": 167
},
{
"id": "mp-1197923",
"created_at": "2022-09-04T14:42:12.144870Z",
"structure_string": "C122 O4\n1.0\n9.938222 0.000000 0.000000\n0.000000 9.924281 0.000000\n0.000000 9.837151 14.887414\nC O\n122 4\ndirect\n0.155415 0.057997 0.527540 C\n0.344585 0.057997 0.027540 C\n0.844585 0.942003 0.472460 C\n0.655415 0.942003 0.972460 C\n0.155036 0.086433 0.441528 C\n0.344964 0.086433 0.941528 C\n0.844964 0.913567 0.558472 C\n0.655036 0.913567 0.058472 C\n0.220425 0.171850 0.542815 C\n0.279575 0.171850 0.042815 C\n0.779575 0.828150 0.457185 C\n0.720425 0.828150 0.957185 C\n0.178633 0.954037 0.430346 C\n0.321367 0.954037 0.930346 C\n0.821367 0.045963 0.569654 C\n0.678633 0.045963 0.069654 C\n0.179432 0.896055 0.605701 C\n0.320568 0.896055 0.105701 C\n0.820568 0.103945 0.394299 C\n0.679432 0.103945 0.894299 C\n0.282340 0.339417 0.381961 C\n0.217660 0.339417 0.881961 C\n0.717660 0.660583 0.618039 C\n0.782340 0.660583 0.118039 C\n0.219428 0.229748 0.367351 C\n0.280572 0.229748 0.867351 C\n0.780572 0.770252 0.632649 C\n0.719428 0.770252 0.132649 C\n0.282941 0.309789 0.471299 C\n0.217059 0.309789 0.971299 C\n0.717059 0.690211 0.528701 C\n0.782941 0.690211 0.028701 C\n0.201598 0.798018 0.505577 C\n0.298402 0.798018 0.005577 C\n0.798402 0.201982 0.494423 C\n0.701598 0.201982 0.994423 C\n0.202181 0.768573 0.594874 C\n0.297819 0.768573 0.094874 C\n0.797819 0.231427 0.405126 C\n0.702181 0.231427 0.905126 C\n0.513564 0.011346 0.695546 C\n0.986436 0.011346 0.195546 C\n0.486436 0.988654 0.304454 C\n0.013564 0.988654 0.804454 C\n0.489155 0.847218 0.733029 C\n0.010845 0.847218 0.233029 C\n0.510845 0.152782 0.266971 C\n0.989155 0.152782 0.766971 C\n0.409612 0.130053 0.643287 C\n0.090388 0.130053 0.143287 C\n0.590388 0.869947 0.356713 C\n0.909612 0.869947 0.856713 C\n0.592716 0.746822 0.729932 C\n0.907284 0.746822 0.229932 C\n0.407284 0.253178 0.270068 C\n0.092716 0.253178 0.770068 C\n0.642535 0.081351 0.653447 C\n0.857465 0.081351 0.153447 C\n0.357465 0.918649 0.346553 C\n0.142535 0.918649 0.846553 C\n0.259555 0.909722 0.669321 C\n0.240445 0.909722 0.169321 C\n0.740445 0.090278 0.330679 C\n0.759555 0.090278 0.830679 C\n0.359685 0.795296 0.719782 C\n0.140315 0.795296 0.219782 C\n0.640315 0.204704 0.280218 C\n0.859685 0.204704 0.780218 C\n0.284967 0.080209 0.630374 C\n0.215033 0.080209 0.130374 C\n0.715033 0.919791 0.369626 C\n0.784967 0.919791 0.869626 C\n0.716920 0.814023 0.689698 C\n0.783080 0.814023 0.189698 C\n0.283080 0.185977 0.310302 C\n0.216920 0.185977 0.810302 C\n0.742168 0.984607 0.650637 C\n0.757832 0.984607 0.150637 C\n0.257832 0.015393 0.349363 C\n0.242168 0.015393 0.849363 C\n0.491755 0.422701 0.403681 C\n0.008245 0.422701 0.903681 C\n0.508245 0.577299 0.596319 C\n0.991755 0.577299 0.096319 C\n0.630466 0.393934 0.409775 C\n0.869534 0.393934 0.909775 C\n0.369534 0.606066 0.590225 C\n0.130466 0.606066 0.090225 C\n0.412344 0.361154 0.484729 C\n0.087656 0.361154 0.984729 C\n0.587656 0.638846 0.515271 C\n0.912344 0.638846 0.015271 C\n0.693983 0.349964 0.352874 C\n0.806017 0.349964 0.852874 C\n0.306017 0.650036 0.647126 C\n0.193983 0.650036 0.147126 C\n0.411465 0.409127 0.340195 C\n0.088535 0.409127 0.840195 C\n0.588535 0.590873 0.659805 C\n0.911465 0.590873 0.159805 C\n0.618389 0.243022 0.575359 C\n0.881611 0.243022 0.075359 C\n0.381611 0.756978 0.424641 C\n0.118389 0.756978 0.924641 C\n0.694998 0.302506 0.497322 C\n0.805002 0.302506 0.997322 C\n0.305002 0.697494 0.502678 C\n0.194998 0.697494 0.002678 C\n0.474417 0.273046 0.569014 C\n0.025583 0.273046 0.069014 C\n0.525583 0.726954 0.430986 C\n0.974417 0.726954 0.930986 C\n0.616661 0.336953 0.291561 C\n0.883339 0.336953 0.791561 C\n0.383339 0.663047 0.708439 C\n0.116661 0.663047 0.208439 C\n0.472748 0.367012 0.285211 C\n0.027252 0.367012 0.785211 C\n0.527252 0.632988 0.714789 C\n0.972748 0.632988 0.214789 C\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.508538 0.467428 0.073838 O\n0.991462 0.467428 0.573838 O\n0.491462 0.532572 0.926162 O\n0.008538 0.532572 0.426162 O\n",
"nsites": 126,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.7294803255737479,
"density_atomic": 0.0858111126243609,
"volume": 1468.341292246919,
"volume_molar": 7.017903131453368,
"formula_full": "C122 O4",
"formula_reduced": "C61O2",
"formula_anonymous": "A2B61",
"energy": -1110.07524076,
"energy_per_atom": -8.810120958412698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1107.32724076,
"band_gap": 1.2642000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0823621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.438000Z",
"spacegroup": 14
},
{
"id": "mp-1204652",
"created_at": "2022-09-04T14:44:24.641573Z",
"structure_string": "B12 H120 C36 N18 Cl30\n1.0\n-5.183547 -8.978167 -0.000000\n-5.183547 8.978167 0.000000\n-0.000000 0.000000 -31.329622\nB H C N Cl\n12 120 36 18 30\ndirect\n0.300788 0.612677 0.437486 B\n0.387323 0.688111 0.770820 B\n0.311889 0.699212 0.104153 B\n0.699211 0.311889 0.229180 B\n0.688111 0.387322 0.562514 B\n0.612678 0.300789 0.895847 B\n0.395479 0.716118 0.391540 B\n0.283882 0.679360 0.724874 B\n0.320640 0.604521 0.058207 B\n0.604519 0.320638 0.275127 B\n0.679362 0.283881 0.608461 B\n0.716119 0.395481 0.941794 B\n0.165566 0.920019 0.439944 H\n0.079981 0.245547 0.773278 H\n0.754453 0.834434 0.106611 H\n0.834441 0.754466 0.226723 H\n0.245534 0.079975 0.560057 H\n0.920025 0.165559 0.893390 H\n0.069342 0.824261 0.393903 H\n0.175739 0.245081 0.727237 H\n0.754919 0.930658 0.060570 H\n0.930657 0.754917 0.272763 H\n0.245083 0.175741 0.606097 H\n0.824259 0.069343 0.939430 H\n0.560202 0.821752 0.516972 H\n0.178248 0.738450 0.850306 H\n0.261550 0.439798 0.183639 H\n0.439797 0.261550 0.149694 H\n0.738450 0.178246 0.483028 H\n0.821754 0.560203 0.816361 H\n0.578756 0.857796 0.460174 H\n0.142204 0.720960 0.793508 H\n0.279040 0.421244 0.126841 H\n0.421242 0.279041 0.206492 H\n0.720959 0.142201 0.539826 H\n0.857799 0.578758 0.873159 H\n0.577710 0.697836 0.480423 H\n0.302164 0.879875 0.813757 H\n0.120125 0.422290 0.147090 H\n0.422292 0.120128 0.186244 H\n0.879872 0.302164 0.519578 H\n0.697836 0.577708 0.852911 H\n0.262693 0.531982 0.528045 H\n0.468018 0.730711 0.861379 H\n0.269289 0.737307 0.194712 H\n0.737303 0.269286 0.138621 H\n0.730714 0.468017 0.471955 H\n0.531983 0.262697 0.805288 H\n0.178530 0.640336 0.514857 H\n0.359664 0.538194 0.848191 H\n0.461806 0.821470 0.181524 H\n0.821471 0.461804 0.151808 H\n0.538196 0.359666 0.485142 H\n0.640334 0.178529 0.818475 H\n0.348174 0.721771 0.545497 H\n0.278229 0.626403 0.878831 H\n0.373597 0.651826 0.212164 H\n0.651825 0.373595 0.121169 H\n0.626405 0.278230 0.454503 H\n0.721770 0.348175 0.787836 H\n0.322522 0.454002 0.329779 H\n0.545998 0.868520 0.663113 H\n0.131480 0.677478 0.996446 H\n0.677480 0.131478 0.336887 H\n0.868522 0.546002 0.670221 H\n0.453998 0.322520 0.003554 H\n0.159097 0.461852 0.316434 H\n0.538148 0.697245 0.649768 H\n0.302755 0.840903 0.983101 H\n0.840904 0.302754 0.350231 H\n0.697246 0.538150 0.683565 H\n0.461850 0.159096 0.016898 H\n0.192354 0.428315 0.370926 H\n0.571685 0.764040 0.704260 H\n0.235960 0.807646 0.037593 H\n0.807645 0.235960 0.295739 H\n0.764040 0.571685 0.629073 H\n0.428315 0.192355 0.962407 H\n0.440586 0.713195 0.291269 H\n0.286805 0.727391 0.624603 H\n0.272609 0.559414 0.957936 H\n0.559416 0.272610 0.375398 H\n0.727390 0.286807 0.708732 H\n0.713193 0.440584 0.042065 H\n0.411922 0.852785 0.316621 H\n0.147215 0.559136 0.649955 H\n0.440864 0.588078 0.983288 H\n0.588080 0.440863 0.350046 H\n0.559137 0.147216 0.683380 H\n0.852784 0.411920 0.016713 H\n0.260672 0.697733 0.290006 H\n0.302267 0.562939 0.623340 H\n0.437061 0.739328 0.956673 H\n0.739332 0.437063 0.376660 H\n0.562937 0.302268 0.709994 H\n0.697732 0.260668 0.043327 H\n0.956725 0.910474 0.470081 H\n0.089526 0.046251 0.803415 H\n0.953749 0.043275 0.136748 H\n0.043278 0.953751 0.196587 H\n0.046249 0.089527 0.529921 H\n0.910473 0.956722 0.863254 H\n0.910097 0.727874 0.454120 H\n0.272126 0.182223 0.787454 H\n0.817777 0.089903 0.120787 H\n0.089909 0.817781 0.212547 H\n0.182219 0.272128 0.545881 H\n0.727872 0.910091 0.879214 H\n0.851617 0.832113 0.421632 H\n0.167887 0.019504 0.754966 H\n0.980496 0.148383 0.088299 H\n0.148393 0.980503 0.245035 H\n0.019497 0.167890 0.578369 H\n0.832110 0.851607 0.911702 H\n0.018925 0.036410 0.383052 H\n0.963590 0.982515 0.716386 H\n0.017485 0.981075 0.049719 H\n0.981080 0.017494 0.283616 H\n0.982506 0.963585 0.616950 H\n0.036415 0.018920 0.950283 H\n0.195618 0.059262 0.369128 H\n0.940738 0.136356 0.702462 H\n0.863644 0.804382 0.035795 H\n0.804387 0.863648 0.297539 H\n0.136352 0.940739 0.630873 H\n0.059261 0.195613 0.964206 H\n0.174928 0.136271 0.418423 H\n0.863729 0.038656 0.751757 H\n0.961344 0.825072 0.085090 H\n0.825077 0.961342 0.248244 H\n0.038658 0.863734 0.581578 H\n0.136266 0.174923 0.914911 H\n0.530961 0.771926 0.485070 C\n0.228074 0.759035 0.818404 C\n0.240965 0.469039 0.151737 C\n0.469039 0.240967 0.181596 C\n0.759033 0.228071 0.514930 C\n0.771929 0.530961 0.848263 C\n0.285219 0.645136 0.519483 C\n0.354864 0.640083 0.852817 C\n0.359917 0.714781 0.186150 C\n0.714781 0.359918 0.147183 C\n0.640082 0.354863 0.480517 C\n0.645137 0.285219 0.813850 C\n0.243233 0.488477 0.341300 C\n0.511523 0.754756 0.674634 C\n0.245244 0.756767 0.007967 C\n0.756767 0.245243 0.325366 C\n0.754757 0.511525 0.658700 C\n0.488475 0.243233 0.992033 C\n0.361370 0.734261 0.309421 C\n0.265739 0.627109 0.642755 C\n0.372891 0.638630 0.976088 C\n0.638631 0.372891 0.357245 C\n0.627109 0.265741 0.690579 C\n0.734259 0.361369 0.023912 C\n0.939609 0.838847 0.442425 C\n0.161153 0.100762 0.775759 C\n0.899238 0.060391 0.109092 C\n0.060398 0.899243 0.224242 C\n0.100757 0.161155 0.557576 C\n0.838845 0.939602 0.890909 C\n0.120809 0.043748 0.395810 C\n0.956252 0.077061 0.729144 C\n0.922939 0.879191 0.062477 C\n0.879197 0.922944 0.270858 C\n0.077056 0.956253 0.604192 C\n0.043747 0.120803 0.937525 C\n0.371068 0.687209 0.480547 N\n0.312791 0.683859 0.813881 N\n0.316141 0.628932 0.147214 N\n0.628932 0.316144 0.186119 N\n0.683856 0.312788 0.519453 N\n0.687212 0.371068 0.852786 N\n0.323115 0.647426 0.348255 N\n0.352574 0.675689 0.681589 N\n0.324311 0.676885 0.014922 N\n0.676884 0.324309 0.318411 N\n0.675691 0.352575 0.651745 N\n0.647425 0.323116 0.985078 N\n0.080864 0.901124 0.417853 N\n0.098876 0.179740 0.751187 N\n0.820260 0.919136 0.084520 N\n0.919144 0.820265 0.248816 N\n0.179735 0.098879 0.582150 N\n0.901121 0.080856 0.915483 N\n0.312198 0.433350 0.443009 Cl\n0.566650 0.878847 0.776343 Cl\n0.121153 0.687802 0.109676 Cl\n0.687799 0.121153 0.223656 Cl\n0.878847 0.566646 0.556990 Cl\n0.433354 0.312201 0.890323 Cl\n0.099941 0.559933 0.436143 Cl\n0.440067 0.540007 0.769477 Cl\n0.459993 0.900059 0.102810 Cl\n0.900059 0.459991 0.230524 Cl\n0.540009 0.440068 0.563858 Cl\n0.559932 0.099941 0.897191 Cl\n0.584380 0.725351 0.383113 Cl\n0.274649 0.859029 0.716447 Cl\n0.140971 0.415620 0.049780 Cl\n0.415621 0.140964 0.283554 Cl\n0.859036 0.274657 0.616888 Cl\n0.725343 0.584379 0.950221 Cl\n0.430359 0.911210 0.395509 Cl\n0.088790 0.519149 0.728843 Cl\n0.480851 0.569641 0.062176 Cl\n0.569632 0.480845 0.271160 Cl\n0.519155 0.088788 0.604494 Cl\n0.911212 0.430368 0.937827 Cl\n0.276427 0.999985 0.500002 Cl\n0.000015 0.276442 0.833336 Cl\n0.723558 0.723573 0.166669 Cl\n0.000007 0.718091 0.333340 Cl\n0.281909 0.281915 0.666674 Cl\n0.718085 0.999993 0.000007 Cl\n",
"nsites": 216,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N",
"density": 1.1381889167842298,
"density_atomic": 0.07407196748229888,
"volume": 2916.0829304502804,
"volume_molar": 8.130121238428185,
"formula_full": "B12 H120 C36 N18 Cl30",
"formula_reduced": "B2H20C6N3Cl5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1109.85747096,
"energy_per_atom": -5.138229032222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1084.93947096,
"band_gap": 0.4334,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0119228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.711000Z",
"spacegroup": 152
},
{
"id": "mp-1099945",
"created_at": "2022-09-04T14:42:57.835683Z",
"structure_string": "K16 Na16 W32 O80\n1.0\n0.003136 0.019559 11.645137\n11.759202 0.024042 0.003512\n-5.849072 15.493078 -5.798095\nK Na W O\n16 16 32 80\ndirect\n0.305188 0.067430 0.108703 K\n0.302131 0.560161 0.106473 K\n0.805442 0.062662 0.110152 K\n0.803684 0.561170 0.108086 K\n0.201591 0.934757 0.393449 K\n0.191635 0.927724 0.881598 K\n0.702886 0.437674 0.397008 K\n0.691919 0.428075 0.883847 K\n0.701292 0.933705 0.394329 K\n0.058446 0.293382 0.109775 K\n0.053071 0.791115 0.105546 K\n0.553769 0.291002 0.108010 K\n0.553374 0.794138 0.104959 K\n0.452472 0.713150 0.395364 K\n0.439427 0.706186 0.881700 K\n0.940873 0.703858 0.881308 K\n0.299449 0.070869 0.604436 Na\n0.301638 0.563472 0.600530 Na\n0.803624 0.066970 0.603931 Na\n0.798384 0.568413 0.601824 Na\n0.204038 0.439624 0.406134 Na\n0.198672 0.434838 0.896826 Na\n0.697039 0.934207 0.895406 Na\n0.052089 0.282748 0.604071 Na\n0.050599 0.786975 0.600892 Na\n0.551102 0.285675 0.602889 Na\n0.553229 0.785871 0.602722 Na\n0.456365 0.216267 0.408392 Na\n0.448382 0.210614 0.896360 Na\n0.953568 0.218645 0.406466 Na\n0.946914 0.211314 0.895743 Na\n0.951053 0.717513 0.403994 Na\n0.005679 0.998201 0.995914 W\n0.015907 0.002094 0.504080 W\n0.002483 0.495456 0.994807 W\n0.014961 0.502429 0.502269 W\n0.503553 0.997736 0.993793 W\n0.514604 0.006078 0.506405 W\n0.504609 0.495674 0.994829 W\n0.515914 0.501652 0.506608 W\n0.254690 0.249195 0.995513 W\n0.264668 0.254621 0.505735 W\n0.252717 0.744315 0.992915 W\n0.264591 0.749632 0.503681 W\n0.755531 0.243880 0.993501 W\n0.768339 0.251981 0.506202 W\n0.753028 0.747652 0.993957 W\n0.765031 0.752973 0.506146 W\n0.099236 0.108965 0.259841 W\n0.087733 0.098071 0.748009 W\n0.096002 0.592990 0.256470 W\n0.087437 0.581899 0.737934 W\n0.597212 0.101680 0.257705 W\n0.584758 0.088339 0.746590 W\n0.598071 0.592166 0.250081 W\n0.587110 0.588443 0.742586 W\n0.346806 0.404073 0.260089 W\n0.336273 0.400279 0.748384 W\n0.348178 0.912453 0.248984 W\n0.336212 0.907943 0.738973 W\n0.855408 0.404511 0.252501 W\n0.841306 0.399371 0.743367 W\n0.852222 0.908535 0.251177 W\n0.833832 0.911885 0.746089 W\n0.130315 0.124557 0.490229 O\n0.123185 0.121329 0.985254 O\n0.128691 0.615985 0.483175 O\n0.122809 0.612939 0.982723 O\n0.633035 0.125531 0.494703 O\n0.623159 0.115221 0.981005 O\n0.632212 0.622360 0.493528 O\n0.622782 0.617783 0.984605 O\n0.131463 0.376396 0.002392 O\n0.148326 0.388118 0.522146 O\n0.133962 0.875136 0.005264 O\n0.146244 0.880981 0.519693 O\n0.632728 0.373253 0.004363 O\n0.648457 0.384612 0.523434 O\n0.633691 0.877554 0.003008 O\n0.648823 0.887878 0.525466 O\n0.382060 0.122988 0.489174 O\n0.374151 0.118920 0.982318 O\n0.380929 0.616616 0.492649 O\n0.371111 0.612756 0.983189 O\n0.883687 0.119928 0.488187 O\n0.874098 0.115242 0.982364 O\n0.884237 0.622501 0.491752 O\n0.872509 0.616193 0.985106 O\n0.382641 0.377036 0.002848 O\n0.397882 0.385603 0.521277 O\n0.381891 0.877184 0.004263 O\n0.399049 0.890547 0.526221 O\n0.885071 0.375722 0.005726 O\n0.900172 0.385867 0.521693 O\n0.880799 0.878042 0.003357 O\n0.897918 0.886111 0.521400 O\n0.073420 0.081670 0.137610 O\n0.092148 0.105999 0.639153 O\n0.069977 0.583195 0.139773 O\n0.091708 0.612539 0.638425 O\n0.571332 0.079804 0.136057 O\n0.586860 0.110155 0.642337 O\n0.574359 0.588841 0.134818 O\n0.595377 0.612454 0.640286 O\n0.447050 0.391477 0.367759 O\n0.439536 0.393813 0.857393 O\n0.448417 0.916578 0.365106 O\n0.440800 0.914552 0.854181 O\n0.954501 0.394428 0.364804 O\n0.935455 0.398487 0.856739 O\n0.947714 0.899501 0.364972 O\n0.943400 0.912865 0.857574 O\n0.324850 0.309054 0.138729 O\n0.339226 0.282117 0.640187 O\n0.325245 0.797909 0.137670 O\n0.337446 0.776139 0.639376 O\n0.830133 0.296520 0.136867 O\n0.851107 0.276719 0.640201 O\n0.828645 0.798468 0.137793 O\n0.838012 0.785825 0.642793 O\n0.201262 0.226852 0.367417 O\n0.189293 0.212115 0.857485 O\n0.207427 0.705464 0.366448 O\n0.186809 0.690481 0.854273 O\n0.704989 0.210519 0.367686 O\n0.701214 0.195927 0.855800 O\n0.699550 0.701220 0.366678 O\n0.681829 0.705770 0.855438 O\n0.443869 0.078328 0.273346 O\n0.418687 0.069881 0.750402 O\n0.440415 0.544304 0.250564 O\n0.418718 0.539205 0.730145 O\n0.947931 0.073533 0.276087 O\n0.923166 0.065518 0.749942 O\n0.939730 0.569610 0.270187 O\n0.918126 0.542227 0.727785 O\n0.192280 0.450186 0.273158 O\n0.172114 0.432249 0.751272 O\n0.187744 0.956590 0.247396 O\n0.166937 0.939735 0.728551 O\n0.696721 0.451023 0.253984 O\n0.672681 0.435313 0.731679 O\n0.691755 0.954593 0.248110 O\n0.666504 0.933986 0.746994 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Na",
"W",
"O"
],
"chemical_system": "K-Na-O-W",
"density": 6.374871359105882,
"density_atomic": 0.06777893873157365,
"volume": 2124.5537728214695,
"volume_molar": 8.884973522305522,
"formula_full": "K16 Na16 W32 O80",
"formula_reduced": "KNaW2O5",
"formula_anonymous": "ABC2D5",
"energy": -1109.35530437,
"energy_per_atom": -7.703856280347223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.37930437,
"band_gap": 0.3776000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9999519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.759000Z",
"spacegroup": 1
},
{
"id": "mp-1076163",
"created_at": "2022-09-04T14:39:46.028983Z",
"structure_string": "Sr16 Ca16 Mn28 Fe4 O80\n1.0\n-0.008200 -0.009132 10.991612\n11.122315 0.002637 -0.008376\n-5.552790 15.878424 -5.504274\nSr Ca Mn Fe O\n16 16 28 4 80\ndirect\n0.309017 0.559749 0.610644 Sr\n0.807055 0.056769 0.608240 Sr\n0.809793 0.558583 0.610965 Sr\n0.195991 0.439735 0.386864 Sr\n0.200271 0.442766 0.892584 Sr\n0.697073 0.439796 0.387189 Sr\n0.697877 0.938465 0.386362 Sr\n0.700974 0.940499 0.893065 Sr\n0.059971 0.299536 0.609620 Sr\n0.060068 0.802061 0.609507 Sr\n0.559432 0.301507 0.610575 Sr\n0.558763 0.801011 0.609413 Sr\n0.446523 0.197280 0.386968 Sr\n0.450127 0.200542 0.890307 Sr\n0.947600 0.196026 0.386518 Sr\n0.949441 0.200126 0.891741 Sr\n0.305276 0.064631 0.106486 Ca\n0.306638 0.057975 0.603343 Ca\n0.307386 0.564129 0.108030 Ca\n0.804000 0.062917 0.105445 Ca\n0.806630 0.562608 0.107822 Ca\n0.201108 0.936818 0.391965 Ca\n0.202339 0.938919 0.897399 Ca\n0.702425 0.440359 0.897786 Ca\n0.055484 0.291959 0.106650 Ca\n0.055598 0.792814 0.106500 Ca\n0.554437 0.293207 0.105628 Ca\n0.554853 0.792084 0.104896 Ca\n0.448823 0.704387 0.392668 Ca\n0.450675 0.707466 0.896527 Ca\n0.950851 0.704873 0.392279 Ca\n0.951801 0.707914 0.898261 Ca\n0.004747 0.998274 0.497797 Mn\n0.002630 0.499879 0.498048 Mn\n0.502259 0.998449 0.497598 Mn\n0.507095 0.501731 0.002626 Mn\n0.502126 0.499267 0.497446 Mn\n0.257768 0.252235 0.003415 Mn\n0.253155 0.247953 0.498142 Mn\n0.257272 0.752394 0.002890 Mn\n0.252605 0.749330 0.496988 Mn\n0.757595 0.253974 0.004859 Mn\n0.752936 0.249272 0.498484 Mn\n0.752764 0.747704 0.496413 Mn\n0.106564 0.088734 0.244713 Mn\n0.116291 0.093539 0.752666 Mn\n0.107670 0.600214 0.246170 Mn\n0.113944 0.603647 0.754896 Mn\n0.605208 0.089680 0.242675 Mn\n0.607748 0.098842 0.749891 Mn\n0.605530 0.594231 0.245545 Mn\n0.612886 0.597606 0.756964 Mn\n0.355487 0.407539 0.245822 Mn\n0.366110 0.406067 0.753939 Mn\n0.352754 0.897749 0.245751 Mn\n0.360059 0.903011 0.753107 Mn\n0.856747 0.408193 0.246686 Mn\n0.861507 0.411469 0.757861 Mn\n0.859896 0.895294 0.243414 Mn\n0.866973 0.900882 0.752977 Mn\n0.008605 0.000910 0.003781 Fe\n0.007107 0.501683 0.003615 Fe\n0.506041 0.001348 0.002946 Fe\n0.756619 0.749256 0.002149 Fe\n0.127938 0.118188 0.492779 O\n0.129940 0.122051 0.994405 O\n0.120813 0.623730 0.489574 O\n0.126477 0.627806 0.993354 O\n0.624322 0.122011 0.493876 O\n0.629507 0.127412 0.997316 O\n0.622055 0.623332 0.491250 O\n0.624185 0.618793 0.991376 O\n0.139210 0.380148 0.015915 O\n0.129798 0.376381 0.503837 O\n0.137013 0.878809 0.011849 O\n0.131679 0.877057 0.500646 O\n0.639608 0.382761 0.015605 O\n0.628896 0.376448 0.502166 O\n0.633240 0.877560 0.013013 O\n0.626101 0.872208 0.499186 O\n0.371152 0.116111 0.491533 O\n0.373083 0.120740 0.992968 O\n0.375521 0.623595 0.491898 O\n0.378120 0.626465 0.993697 O\n0.877018 0.121274 0.495740 O\n0.878249 0.122887 0.997220 O\n0.875548 0.622299 0.491582 O\n0.874551 0.616797 0.990031 O\n0.387871 0.386268 0.015567 O\n0.379100 0.376760 0.503064 O\n0.383275 0.882920 0.013408 O\n0.378500 0.879409 0.504108 O\n0.884465 0.381701 0.013722 O\n0.879099 0.376981 0.502558 O\n0.888451 0.882148 0.014277 O\n0.880664 0.874210 0.500503 O\n0.088207 0.091296 0.134476 O\n0.084976 0.075839 0.638012 O\n0.078450 0.595078 0.132172 O\n0.071734 0.583022 0.637793 O\n0.578705 0.093517 0.132117 O\n0.574014 0.079142 0.634454 O\n0.578369 0.596949 0.134919 O\n0.575573 0.580507 0.641247 O\n0.431794 0.417654 0.359212 O\n0.445141 0.414670 0.868248 O\n0.433376 0.912675 0.360557 O\n0.446666 0.914896 0.869444 O\n0.933285 0.417081 0.359942 O\n0.946457 0.414342 0.870744 O\n0.938308 0.913581 0.358948 O\n0.948303 0.911691 0.869509 O\n0.337403 0.292849 0.137869 O\n0.329230 0.300287 0.639155 O\n0.326861 0.788427 0.133294 O\n0.319742 0.802915 0.637979 O\n0.836029 0.294471 0.137736 O\n0.825657 0.312977 0.642664 O\n0.832623 0.784101 0.132250 O\n0.824453 0.805400 0.637148 O\n0.182081 0.190625 0.358648 O\n0.192786 0.204428 0.864951 O\n0.190995 0.699026 0.360715 O\n0.201543 0.710524 0.870257 O\n0.682970 0.186034 0.357787 O\n0.685869 0.207136 0.865062 O\n0.691474 0.689821 0.359684 O\n0.699026 0.704670 0.869586 O\n0.426938 0.059239 0.239795 O\n0.428131 0.065542 0.743907 O\n0.427628 0.578125 0.248378 O\n0.437857 0.580330 0.760099 O\n0.927544 0.062243 0.238174 O\n0.941668 0.065667 0.750908 O\n0.928717 0.576286 0.248519 O\n0.938323 0.578639 0.762040 O\n0.176226 0.428224 0.239624 O\n0.190350 0.439162 0.752040 O\n0.175404 0.919347 0.247028 O\n0.187110 0.928176 0.760670 O\n0.675153 0.425108 0.239045 O\n0.684861 0.431294 0.760845 O\n0.681163 0.923739 0.238585 O\n0.692378 0.940119 0.753224 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.3505626016456445,
"density_atomic": 0.07419726697305304,
"volume": 1940.7722935711083,
"volume_molar": 8.116391621523096,
"formula_full": "Sr16 Ca16 Mn28 Fe4 O80",
"formula_reduced": "Sr4Ca4Mn7FeO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1108.68111948,
"energy_per_atom": -7.699174440833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.99311948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.550264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.578000Z",
"spacegroup": 1
},
{
"id": "mp-13500",
"created_at": "2022-09-04T14:46:56.365572Z",
"structure_string": "Sm24 Si16 B8 O80\n1.0\n7.079356 0.000000 0.000000\n0.000000 9.788578 0.000000\n0.000000 0.000000 23.109672\nSm Si B O\n24 16 8 80\ndirect\n0.136029 0.989737 0.928233 Sm\n0.363971 0.989737 0.428233 Sm\n0.636029 0.510263 0.928233 Sm\n0.136029 0.489737 0.571767 Sm\n0.863971 0.010263 0.071767 Sm\n0.636029 0.010263 0.571767 Sm\n0.363971 0.489737 0.071767 Sm\n0.863971 0.510263 0.428233 Sm\n0.092518 0.767819 0.182477 Sm\n0.592518 0.232181 0.317523 Sm\n0.407482 0.267819 0.817523 Sm\n0.907482 0.732181 0.682477 Sm\n0.907482 0.232181 0.817523 Sm\n0.407482 0.767819 0.682477 Sm\n0.592518 0.732181 0.182477 Sm\n0.092518 0.267819 0.317523 Sm\n0.818304 0.366185 0.164176 Sm\n0.318304 0.633815 0.335824 Sm\n0.681696 0.866185 0.835824 Sm\n0.181696 0.133815 0.664176 Sm\n0.181696 0.633815 0.835824 Sm\n0.681696 0.366185 0.664176 Sm\n0.318304 0.133815 0.164176 Sm\n0.818304 0.866185 0.335824 Sm\n0.812266 0.061600 0.220674 Si\n0.312266 0.938400 0.279326 Si\n0.687734 0.561600 0.779326 Si\n0.187734 0.438400 0.720674 Si\n0.187734 0.938400 0.779326 Si\n0.687734 0.061600 0.720674 Si\n0.312266 0.438400 0.220674 Si\n0.812266 0.561600 0.279326 Si\n0.856457 0.622990 0.078753 Si\n0.356457 0.377010 0.421247 Si\n0.643543 0.122990 0.921247 Si\n0.143543 0.877010 0.578753 Si\n0.143543 0.377010 0.921247 Si\n0.643543 0.622990 0.578753 Si\n0.356457 0.877010 0.078753 Si\n0.856457 0.122990 0.421247 Si\n0.664798 0.758233 0.471843 B\n0.664798 0.258233 0.028157 B\n0.164798 0.741767 0.471843 B\n0.835202 0.758233 0.971843 B\n0.335202 0.241767 0.528157 B\n0.335202 0.741767 0.971843 B\n0.835202 0.258233 0.528157 B\n0.164798 0.241767 0.028157 B\n0.793890 0.893875 0.221744 O\n0.248565 0.759305 0.418925 O\n0.751435 0.740695 0.918925 O\n0.251435 0.259305 0.581075 O\n0.251435 0.759305 0.918925 O\n0.751435 0.240695 0.581075 O\n0.248565 0.259305 0.081075 O\n0.748565 0.740695 0.418925 O\n0.963548 0.109173 0.171459 O\n0.463548 0.890827 0.328541 O\n0.536452 0.609173 0.828541 O\n0.036452 0.390827 0.671459 O\n0.036452 0.890827 0.828541 O\n0.536452 0.109173 0.671459 O\n0.463548 0.390827 0.171459 O\n0.963548 0.609173 0.328541 O\n0.622987 0.156409 0.210849 O\n0.122987 0.843591 0.289151 O\n0.877013 0.656409 0.789151 O\n0.377013 0.343591 0.710849 O\n0.377013 0.843591 0.789151 O\n0.877013 0.156409 0.710849 O\n0.122987 0.343591 0.210849 O\n0.584324 0.374961 0.008979 O\n0.671206 0.548088 0.107389 O\n0.171206 0.451912 0.392611 O\n0.828794 0.048088 0.892611 O\n0.328794 0.951912 0.607389 O\n0.328794 0.451912 0.892611 O\n0.828794 0.548088 0.607389 O\n0.171206 0.951912 0.107389 O\n0.671206 0.048088 0.392611 O\n0.039110 0.535017 0.099840 O\n0.039110 0.035017 0.400160 O\n0.539110 0.964983 0.099840 O\n0.460890 0.535017 0.599840 O\n0.960890 0.464983 0.900160 O\n0.960890 0.964983 0.599840 O\n0.460890 0.035017 0.900160 O\n0.539110 0.464983 0.400160 O\n0.867136 0.598325 0.211420 O\n0.367136 0.401675 0.288580 O\n0.632864 0.098325 0.788580 O\n0.132864 0.901675 0.711420 O\n0.132864 0.401675 0.788580 O\n0.632864 0.598325 0.711420 O\n0.367136 0.901675 0.211420 O\n0.867136 0.098325 0.288580 O\n0.853382 0.774934 0.110379 O\n0.353382 0.225066 0.389621 O\n0.646618 0.274934 0.889621 O\n0.146618 0.725066 0.610379 O\n0.146618 0.225066 0.889621 O\n0.646618 0.774934 0.610379 O\n0.353382 0.725066 0.110379 O\n0.853382 0.274934 0.389621 O\n0.748565 0.240695 0.081075 O\n0.293890 0.106125 0.278256 O\n0.706110 0.393875 0.778256 O\n0.206110 0.606125 0.721744 O\n0.206110 0.106125 0.778256 O\n0.706110 0.893875 0.721744 O\n0.293890 0.606125 0.221744 O\n0.793890 0.393875 0.278256 O\n0.167167 0.861463 0.507441 O\n0.667167 0.138537 0.992559 O\n0.332833 0.361463 0.492559 O\n0.832833 0.638537 0.007441 O\n0.832833 0.138537 0.492559 O\n0.332833 0.861463 0.007441 O\n0.667167 0.638537 0.507441 O\n0.167167 0.361463 0.992559 O\n0.584324 0.874961 0.491021 O\n0.084324 0.125039 0.008979 O\n0.915676 0.374961 0.508979 O\n0.415676 0.625039 0.991021 O\n0.415676 0.125039 0.508979 O\n0.915676 0.874961 0.991021 O\n0.084324 0.625039 0.491021 O\n0.622987 0.656409 0.289151 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Sm",
"Si",
"B",
"O"
],
"chemical_system": "B-O-Si-Sm",
"density": 5.6246759671893365,
"density_atomic": 0.07992871483301431,
"volume": 1601.4269748664844,
"volume_molar": 7.534389577739806,
"formula_full": "Sm24 Si16 B8 O80",
"formula_reduced": "Sm3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1107.87379759,
"energy_per_atom": -8.655264043671876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.91379759,
"band_gap": 4.8153,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.992000Z",
"spacegroup": 61
},
{
"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-1196034",
"created_at": "2022-09-04T14:41:31.690040Z",
"structure_string": "Pr24 Si16 B8 O80\n1.0\n7.222115 0.000000 0.000000\n0.000000 9.940718 0.000000\n0.000000 0.000000 23.363591\nPr Si B O\n24 16 8 80\ndirect\n0.639932 0.008180 0.071511 Pr\n0.860068 0.508180 0.928489 Pr\n0.139932 0.991820 0.428489 Pr\n0.360068 0.491820 0.571511 Pr\n0.360068 0.991820 0.928489 Pr\n0.139932 0.491820 0.071511 Pr\n0.860068 0.008180 0.571511 Pr\n0.639932 0.508180 0.428489 Pr\n0.674536 0.365597 0.163036 Pr\n0.825464 0.865597 0.836964 Pr\n0.174536 0.634403 0.336964 Pr\n0.325464 0.134403 0.663036 Pr\n0.325464 0.634403 0.836964 Pr\n0.174536 0.134403 0.163036 Pr\n0.825464 0.365597 0.663036 Pr\n0.674536 0.865597 0.336964 Pr\n0.905029 0.232270 0.317864 Pr\n0.594971 0.732270 0.682136 Pr\n0.405029 0.767730 0.182136 Pr\n0.094971 0.267730 0.817864 Pr\n0.094971 0.767730 0.682136 Pr\n0.405029 0.267730 0.317864 Pr\n0.594971 0.232270 0.817864 Pr\n0.905029 0.732270 0.182136 Pr\n0.642092 0.122897 0.421415 Si\n0.857908 0.622897 0.578585 Si\n0.142092 0.877103 0.078585 Si\n0.357908 0.377103 0.921415 Si\n0.357908 0.877103 0.578585 Si\n0.142092 0.377103 0.421415 Si\n0.857908 0.122897 0.921415 Si\n0.642092 0.622897 0.078585 Si\n0.682619 0.062055 0.220676 Si\n0.817381 0.562055 0.779324 Si\n0.182619 0.937945 0.279324 Si\n0.317381 0.437945 0.720676 Si\n0.317381 0.937945 0.779324 Si\n0.182619 0.437945 0.220676 Si\n0.817381 0.062055 0.720676 Si\n0.682619 0.562055 0.279324 Si\n0.649275 0.253423 0.527803 B\n0.850725 0.753423 0.472197 B\n0.149275 0.746577 0.972197 B\n0.350725 0.246577 0.027803 B\n0.350725 0.746577 0.472197 B\n0.149275 0.246577 0.527803 B\n0.850725 0.253423 0.027803 B\n0.649275 0.753423 0.972197 B\n0.729751 0.236906 0.580615 O\n0.770249 0.736906 0.419385 O\n0.229751 0.763094 0.919385 O\n0.270249 0.263094 0.080615 O\n0.270249 0.763094 0.419385 O\n0.229751 0.263094 0.580615 O\n0.770249 0.236906 0.080615 O\n0.729751 0.736906 0.919385 O\n0.572154 0.368835 0.508477 O\n0.927846 0.868835 0.491523 O\n0.072154 0.631165 0.991523 O\n0.427846 0.131165 0.008477 O\n0.427846 0.631165 0.491523 O\n0.072154 0.131165 0.508477 O\n0.927846 0.368835 0.008477 O\n0.572154 0.868835 0.991523 O\n0.653340 0.135528 0.492284 O\n0.846660 0.635528 0.507716 O\n0.153340 0.864472 0.007716 O\n0.346660 0.364472 0.992284 O\n0.346660 0.864472 0.507716 O\n0.153340 0.364472 0.492284 O\n0.846660 0.135528 0.992284 O\n0.653340 0.635528 0.007716 O\n0.825454 0.048039 0.394660 O\n0.674546 0.548039 0.605340 O\n0.325454 0.951961 0.105340 O\n0.174546 0.451961 0.894660 O\n0.174546 0.951961 0.605340 O\n0.325454 0.451961 0.394660 O\n0.674546 0.048039 0.894660 O\n0.825454 0.548039 0.105340 O\n0.647313 0.273313 0.390984 O\n0.852687 0.773313 0.609016 O\n0.147313 0.726687 0.109016 O\n0.352687 0.226687 0.890984 O\n0.352687 0.726687 0.609016 O\n0.147313 0.226687 0.390984 O\n0.852687 0.273313 0.890984 O\n0.647313 0.773313 0.109016 O\n0.464136 0.037635 0.398109 O\n0.035864 0.537635 0.601891 O\n0.964136 0.962365 0.101891 O\n0.535864 0.462365 0.898109 O\n0.535864 0.962365 0.601891 O\n0.964136 0.462365 0.398109 O\n0.035864 0.037635 0.898109 O\n0.464136 0.537635 0.101891 O\n0.701093 0.896685 0.221070 O\n0.798907 0.396685 0.778930 O\n0.201093 0.103315 0.278930 O\n0.298907 0.603315 0.721070 O\n0.298907 0.103315 0.778930 O\n0.201093 0.603315 0.221070 O\n0.798907 0.896685 0.721070 O\n0.701093 0.396685 0.278930 O\n0.629372 0.098629 0.287850 O\n0.870628 0.598629 0.712150 O\n0.129372 0.901371 0.212150 O\n0.370628 0.401371 0.787850 O\n0.370628 0.901371 0.712150 O\n0.129372 0.401371 0.287850 O\n0.870628 0.098629 0.787850 O\n0.629372 0.598629 0.212150 O\n0.534021 0.108187 0.171629 O\n0.965979 0.608187 0.828371 O\n0.034021 0.891813 0.328371 O\n0.465979 0.391813 0.671629 O\n0.465979 0.891813 0.828371 O\n0.034021 0.391813 0.171629 O\n0.965979 0.108187 0.671629 O\n0.534021 0.608187 0.328371 O\n0.869028 0.155095 0.210895 O\n0.630972 0.655095 0.789105 O\n0.369028 0.844905 0.289105 O\n0.130972 0.344905 0.710895 O\n0.130972 0.844905 0.789105 O\n0.369028 0.344905 0.210895 O\n0.630972 0.155095 0.710895 O\n0.869028 0.655095 0.289105 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Pr",
"Si",
"B",
"O"
],
"chemical_system": "B-O-Pr-Si",
"density": 5.145522730255607,
"density_atomic": 0.07631118917729449,
"volume": 1677.3424890892006,
"volume_molar": 7.891556696893696,
"formula_full": "Pr24 Si16 B8 O80",
"formula_reduced": "Pr3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1107.23552286,
"energy_per_atom": -8.65027752234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.27552286,
"band_gap": 4.7116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0728392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.188000Z",
"spacegroup": 61
}
]
}