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{
"count": 146323,
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"results": [
{
"id": "mp-776982",
"created_at": "2022-09-04T14:41:59.758422Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.084601 0.000000 0.000000\n4.535008 7.900333 0.000000\n0.288190 0.216832 10.414704\nLi Mn B O\n9 12 12 36\ndirect\n0.613980 0.611337 0.110353 Li\n0.723100 0.714391 0.332406 Li\n0.059787 0.045485 0.830859 Li\n0.745972 0.696064 0.849372 Li\n0.933634 0.954945 0.078234 Li\n0.283110 0.283551 0.581335 Li\n0.936589 0.965716 0.581870 Li\n0.359347 0.404945 0.328810 Li\n0.400801 0.378181 0.830497 Li\n0.259136 0.966298 0.120010 Mn\n0.399275 0.723135 0.868204 Mn\n0.723673 0.360564 0.369968 Mn\n0.609971 0.915774 0.622939 Mn\n0.935600 0.305395 0.620874 Mn\n0.981358 0.594133 0.121686 Mn\n0.073317 0.367371 0.877109 Mn\n0.382962 0.042078 0.367449 Mn\n0.053258 0.752633 0.368045 Mn\n0.297476 0.613091 0.612961 Mn\n0.579882 0.283788 0.110990 Mn\n0.716419 0.045639 0.864776 Mn\n0.270535 0.951813 0.618199 B\n0.400661 0.710783 0.366285 B\n0.725432 0.386653 0.878691 B\n0.919508 0.285272 0.127991 B\n0.616654 0.935258 0.134584 B\n0.053107 0.400364 0.368698 B\n0.969212 0.607543 0.633804 B\n0.392908 0.048432 0.873248 B\n0.070140 0.716255 0.881332 B\n0.267091 0.630795 0.124734 B\n0.706441 0.061194 0.378454 B\n0.615659 0.257215 0.615906 B\n0.359560 0.706822 0.084815 O\n0.297345 0.884641 0.337670 O\n0.373200 0.786279 0.659413 O\n0.286263 0.983472 0.909004 O\n0.707906 0.327269 0.556008 O\n0.572576 0.627760 0.359322 O\n0.751990 0.372313 0.179146 O\n0.654682 0.555448 0.905916 O\n0.889861 0.295381 0.826957 O\n0.000837 0.115561 0.115370 O\n0.560806 0.935419 0.835790 O\n0.707845 0.762181 0.142246 O\n0.632535 0.960093 0.407020 O\n0.098630 0.039162 0.637641 O\n0.944306 0.345688 0.414737 O\n0.800641 0.682336 0.664822 O\n0.994519 0.379324 0.083948 O\n0.979571 0.565404 0.312156 O\n0.070682 0.433838 0.663658 O\n0.989493 0.624835 0.930574 O\n0.355839 0.034349 0.560015 O\n0.875483 0.999424 0.392268 O\n0.225106 0.305688 0.384091 O\n0.039744 0.699630 0.576418 O\n0.332682 0.218348 0.873960 O\n0.445566 0.027183 0.181316 O\n0.981095 0.890024 0.884898 O\n0.088819 0.735069 0.150501 O\n0.234800 0.624030 0.834457 O\n0.332839 0.461291 0.143353 O\n0.444126 0.353058 0.636488 O\n0.313679 0.624160 0.402759 O\n0.688335 0.027089 0.080497 O\n0.601660 0.231574 0.338722 O\n0.705038 0.088552 0.657173 O\n0.632830 0.303491 0.906210 O\n",
"nsites": 69,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1710824828935094,
"density_atomic": 0.0923104577660175,
"volume": 747.4776062198357,
"volume_molar": 6.52379037623725,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.18246115,
"energy_per_atom": -8.060615378985506,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -511.43446115,
"band_gap": 0.4278000000000002,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:33.778000Z",
"spacegroup": 1
},
{
"id": "mp-781079",
"created_at": "2022-09-04T14:47:59.592868Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.089673 0.000000 0.000000\n4.512819 7.927224 0.000000\n0.242238 0.185324 10.381339\nLi Mn B O\n9 12 12 36\ndirect\n0.615064 0.609402 0.093900 Li\n0.712896 0.729409 0.319592 Li\n0.748065 0.690862 0.850659 Li\n0.941319 0.947794 0.603323 Li\n0.035637 0.078113 0.354549 Li\n0.057549 0.042612 0.821606 Li\n0.286874 0.279402 0.585542 Li\n0.365782 0.401933 0.324833 Li\n0.402947 0.380302 0.841225 Li\n0.256861 0.963228 0.119439 Mn\n0.394432 0.727160 0.865286 Mn\n0.609889 0.905929 0.615288 Mn\n0.691263 0.399258 0.375366 Mn\n0.980352 0.599957 0.116362 Mn\n0.927081 0.313165 0.621711 Mn\n0.050417 0.740769 0.366669 Mn\n0.077706 0.365093 0.879568 Mn\n0.299767 0.610522 0.612164 Mn\n0.387019 0.056912 0.361037 Mn\n0.604005 0.265733 0.119676 Mn\n0.713000 0.038636 0.867128 Mn\n0.267918 0.960119 0.620792 B\n0.383793 0.729936 0.368985 B\n0.614665 0.929954 0.111527 B\n0.726846 0.381624 0.869070 B\n0.918176 0.300301 0.138727 B\n0.965975 0.599416 0.632079 B\n0.049649 0.404316 0.375425 B\n0.066572 0.717071 0.869322 B\n0.278348 0.622969 0.122318 B\n0.390779 0.050238 0.874365 B\n0.618501 0.254984 0.632923 B\n0.716773 0.053690 0.381999 B\n0.275313 0.900146 0.341006 O\n0.280721 0.988082 0.906256 O\n0.361212 0.708202 0.077824 O\n0.362442 0.791936 0.660828 O\n0.555513 0.658579 0.364855 O\n0.561581 0.933919 0.842908 O\n0.647725 0.948614 0.409412 O\n0.649585 0.550105 0.892641 O\n0.712697 0.758378 0.125403 O\n0.712972 0.323330 0.577727 O\n0.746076 0.384843 0.170566 O\n0.799030 0.673603 0.663616 O\n0.886074 0.993611 0.404616 O\n0.892479 0.296479 0.814278 O\n0.966556 0.562915 0.310979 O\n0.988616 0.627066 0.923668 O\n0.946293 0.342736 0.429517 O\n0.972096 0.887589 0.848770 O\n0.018917 0.136582 0.171365 O\n0.042903 0.684744 0.576946 O\n0.984782 0.390346 0.071987 O\n0.064738 0.422795 0.659921 O\n0.103083 0.719844 0.154121 O\n0.093394 0.046239 0.629328 O\n0.220725 0.317882 0.387898 O\n0.235957 0.623006 0.833824 O\n0.312551 0.626771 0.402702 O\n0.334680 0.218218 0.871667 O\n0.357217 0.452481 0.138795 O\n0.355441 0.041973 0.577332 O\n0.451409 0.017107 0.159421 O\n0.446870 0.350797 0.642298 O\n0.611239 0.217408 0.334536 O\n0.647451 0.287846 0.901405 O\n0.683313 0.025453 0.052561 O\n0.703485 0.084474 0.675588 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density": 3.1687134085379864,
"density_atomic": 0.0922414938272301,
"volume": 748.0364544966952,
"volume_molar": 6.528667858826716,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.09331124,
"energy_per_atom": -8.059323351304348,
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"updated_at": "2021-11-28T01:38:28.602000Z",
"spacegroup": 1
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
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"O"
],
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"density": 4.970491887384362,
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"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
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"updated_at": "2021-11-28T01:36:59.193000Z",
"spacegroup": 1
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{
"id": "mp-1216484",
"created_at": "2022-09-04T14:47:19.104185Z",
"structure_string": "Y4 Fe29 Si5\n1.0\n4.209842 2.431401 4.145299\n-4.203542 2.383103 4.166621\n-0.077464 -9.669542 8.335001\nY Fe Si\n4 29 5\ndirect\n0.653684 0.654979 0.326220 Y\n0.659477 0.650373 0.826640 Y\n0.340523 0.349627 0.173360 Y\n0.346316 0.345021 0.673780 Y\n0.309518 0.694393 0.998967 Fe\n0.300041 0.700126 0.499767 Fe\n0.690538 0.003179 0.151751 Fe\n0.699727 0.999813 0.651223 Fe\n0.998951 0.296537 0.351446 Fe\n0.000849 0.289999 0.855219 Fe\n0.300273 0.000187 0.348777 Fe\n0.309462 0.996821 0.848249 Fe\n0.999151 0.710001 0.144781 Fe\n0.001049 0.703463 0.648554 Fe\n0.699959 0.299874 0.500233 Fe\n0.690482 0.305607 0.001033 Fe\n0.339247 0.339095 0.421831 Fe\n0.336243 0.335301 0.924960 Fe\n0.335530 0.849501 0.167540 Fe\n0.340293 0.844793 0.669518 Fe\n0.835914 0.344409 0.171090 Fe\n0.844807 0.339345 0.670703 Fe\n0.663757 0.664699 0.075040 Fe\n0.660753 0.660905 0.578169 Fe\n0.659707 0.155207 0.330482 Fe\n0.664470 0.150499 0.832460 Fe\n0.155193 0.660655 0.329297 Fe\n0.164086 0.655591 0.828910 Fe\n0.998200 0.001366 0.249685 Fe\n0.001800 0.998634 0.750315 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.898844 0.898517 0.449344 Si\n0.924371 0.889207 0.944717 Si\n0.075629 0.110793 0.055283 Si\n0.101156 0.101483 0.550656 Si\n",
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"formula_full": "Y4 Fe29 Si5",
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"energy": -302.65786666,
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},
{
"id": "mp-28366",
"created_at": "2022-09-04T14:46:42.684311Z",
"structure_string": "Gd8 B20\n1.0\n7.149886 0.000000 0.000000\n0.000000 7.149482 0.000000\n0.000000 1.563377 7.004958\nGd B\n8 20\ndirect\n0.315554 0.758504 0.255562 Gd\n0.815554 0.241496 0.244438 Gd\n0.684446 0.241496 0.744438 Gd\n0.184446 0.758504 0.755562 Gd\n0.691401 0.766922 0.628452 Gd\n0.191401 0.233078 0.871548 Gd\n0.308599 0.233078 0.371548 Gd\n0.808599 0.766922 0.128452 Gd\n0.501715 0.315168 0.039194 B\n0.001715 0.684832 0.460806 B\n0.498285 0.684832 0.960806 B\n0.998285 0.315168 0.539194 B\n0.491684 0.923200 0.928964 B\n0.991684 0.076800 0.571036 B\n0.508316 0.076800 0.071036 B\n0.008316 0.923200 0.428964 B\n0.326640 0.496998 0.040005 B\n0.826640 0.503002 0.459995 B\n0.673360 0.503002 0.959995 B\n0.173360 0.496998 0.540005 B\n0.910116 0.499849 0.909976 B\n0.410116 0.500151 0.590024 B\n0.089884 0.500151 0.090024 B\n0.589884 0.499849 0.409976 B\n0.961162 0.496918 0.673894 B\n0.461162 0.503082 0.826106 B\n0.038838 0.503082 0.326106 B\n0.538838 0.496918 0.173894 B\n",
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"created_at": "2022-09-04T14:45:30.294106Z",
"structure_string": "Ce8 N24 O104\n1.0\n11.766752 0.000000 0.000000\n0.000000 12.955015 0.000000\n0.000000 0.000000 13.482635\nCe N O\n8 24 104\ndirect\n0.664128 0.215627 0.381024 Ce\n0.164128 0.284373 0.618976 Ce\n0.335872 0.715627 0.118976 Ce\n0.835872 0.784373 0.881024 Ce\n0.335872 0.784373 0.618976 Ce\n0.835872 0.715627 0.381024 Ce\n0.664128 0.284373 0.881024 Ce\n0.164128 0.215627 0.118976 Ce\n0.532460 0.015156 0.362562 N\n0.032460 0.484844 0.637438 N\n0.467540 0.515156 0.137438 N\n0.967540 0.984844 0.862562 N\n0.467540 0.984844 0.637438 N\n0.967540 0.515156 0.362562 N\n0.532460 0.484844 0.862562 N\n0.032460 0.015156 0.137438 N\n0.630819 0.203331 0.136025 N\n0.130819 0.296669 0.863975 N\n0.369181 0.703331 0.363975 N\n0.869181 0.796669 0.636025 N\n0.369181 0.796669 0.863975 N\n0.869181 0.703331 0.136025 N\n0.630819 0.296669 0.636025 N\n0.130819 0.203331 0.363975 N\n0.504976 0.407205 0.383053 N\n0.004976 0.092795 0.616947 N\n0.495024 0.907205 0.116947 N\n0.995024 0.592795 0.883053 N\n0.495024 0.592795 0.616947 N\n0.995024 0.907205 0.383053 N\n0.504976 0.092795 0.883053 N\n0.004976 0.407205 0.116947 N\n0.470685 0.941527 0.343873 O\n0.970685 0.558473 0.656127 O\n0.529315 0.441527 0.156127 O\n0.029315 0.058473 0.843873 O\n0.529315 0.058473 0.656127 O\n0.029315 0.441527 0.343873 O\n0.470685 0.558473 0.843873 O\n0.970685 0.941527 0.156127 O\n0.636139 0.020383 0.333718 O\n0.136139 0.479617 0.666282 O\n0.363861 0.520383 0.166282 O\n0.863861 0.979617 0.833718 O\n0.363861 0.979617 0.666282 O\n0.863861 0.520383 0.333718 O\n0.636139 0.479617 0.833718 O\n0.136139 0.020383 0.166282 O\n0.496418 0.093649 0.412032 O\n0.996418 0.406351 0.587968 O\n0.503582 0.593649 0.087968 O\n0.003582 0.906351 0.912032 O\n0.503582 0.906351 0.587968 O\n0.003582 0.593649 0.412032 O\n0.496418 0.406351 0.912032 O\n0.996418 0.093649 0.087968 O\n0.731505 0.175866 0.147988 O\n0.231505 0.324134 0.852012 O\n0.268495 0.675866 0.352012 O\n0.768495 0.824134 0.647988 O\n0.268495 0.824134 0.852012 O\n0.768495 0.675866 0.147988 O\n0.731505 0.324134 0.647988 O\n0.231505 0.175866 0.352012 O\n0.590810 0.224419 0.051803 O\n0.090810 0.275581 0.948197 O\n0.409190 0.724419 0.448197 O\n0.909190 0.775581 0.551803 O\n0.409190 0.775581 0.948197 O\n0.909190 0.724419 0.051803 O\n0.590810 0.275581 0.551803 O\n0.090810 0.224419 0.448197 O\n0.565566 0.210599 0.211031 O\n0.065566 0.289401 0.788969 O\n0.434434 0.710599 0.288969 O\n0.934434 0.789401 0.711031 O\n0.434434 0.789401 0.788969 O\n0.934434 0.710599 0.211031 O\n0.565566 0.289401 0.711031 O\n0.065566 0.210599 0.288969 O\n0.470785 0.314020 0.373874 O\n0.970785 0.185980 0.626126 O\n0.529215 0.814020 0.126126 O\n0.029215 0.685980 0.873874 O\n0.529215 0.685980 0.626126 O\n0.029215 0.814020 0.373874 O\n0.470785 0.185980 0.873874 O\n0.970785 0.314020 0.126126 O\n0.611567 0.422322 0.378415 O\n0.111567 0.077678 0.621585 O\n0.388433 0.922322 0.121585 O\n0.888433 0.577678 0.878415 O\n0.388433 0.577678 0.621585 O\n0.888433 0.922322 0.378415 O\n0.611567 0.077678 0.878415 O\n0.111567 0.422322 0.121585 O\n0.436817 0.477962 0.396693 O\n0.936817 0.022038 0.603307 O\n0.563183 0.977962 0.103307 O\n0.063183 0.522038 0.896693 O\n0.563183 0.522038 0.603307 O\n0.063183 0.977962 0.396693 O\n0.436817 0.022038 0.896693 O\n0.936817 0.477962 0.103307 O\n0.743319 0.102446 0.487786 O\n0.243319 0.397554 0.512214 O\n0.256681 0.602446 0.012214 O\n0.756681 0.897554 0.987786 O\n0.256681 0.897554 0.512214 O\n0.756681 0.602446 0.487786 O\n0.743319 0.397554 0.987786 O\n0.243319 0.102446 0.012214 O\n0.836221 0.142306 0.354917 O\n0.336221 0.357694 0.645083 O\n0.163779 0.642306 0.145083 O\n0.663779 0.857694 0.854917 O\n0.163779 0.857694 0.645083 O\n0.663779 0.642306 0.354917 O\n0.836221 0.357694 0.854917 O\n0.336221 0.142306 0.145083 O\n0.817437 0.288997 0.442270 O\n0.317437 0.211003 0.557730 O\n0.182563 0.788997 0.057730 O\n0.682563 0.711003 0.942270 O\n0.182563 0.711003 0.557730 O\n0.682563 0.788997 0.442270 O\n0.817437 0.211003 0.942270 O\n0.317437 0.288997 0.057730 O\n0.776765 0.317715 0.287098 O\n0.276765 0.182285 0.712902 O\n0.223235 0.817715 0.212902 O\n0.723235 0.682285 0.787098 O\n0.223235 0.682285 0.712902 O\n0.723235 0.817715 0.287098 O\n0.776765 0.182285 0.787098 O\n0.276765 0.317715 0.212902 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Ce",
"N",
"O"
],
"chemical_system": "Ce-N-O",
"density": 2.521606073414096,
"density_atomic": 0.06617129140606104,
"volume": 2055.271963266277,
"volume_molar": 9.100836075640494,
"formula_full": "Ce8 N24 O104",
"formula_reduced": "CeN3O13",
"formula_anonymous": "AB3C13",
"energy": -866.96482287,
"energy_per_atom": -6.374741344632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.5168228700002,
"band_gap": 0.0331999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.3511524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.465000Z",
"spacegroup": 61
}
]
}