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{
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"updated_at": "2021-11-28T01:35:37.398000Z",
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{
"id": "mp-685341",
"created_at": "2022-09-04T14:47:31.032234Z",
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{
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"updated_at": "2021-11-28T01:36:34.438000Z",
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},
{
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{
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0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 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"nelements": 4,
"elements": [
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"chemical_system": "Ba-Ir-O-Pd",
"density": 7.722684616047156,
"density_atomic": 0.06262048754956291,
"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
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"energy": -1193.2787080199998,
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"total_magnetization": 12.5443398,
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"updated_at": "2021-11-28T01:37:25.397000Z",
"spacegroup": 150
},
{
"id": "mp-720809",
"created_at": "2022-09-04T14:47:04.379012Z",
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0.083078 H\n0.701608 0.891299 0.416922 H\n0.891299 0.701608 0.916922 H\n0.298392 0.108701 0.583078 H\n0.013084 0.248778 0.033056 H\n0.751222 0.986916 0.466944 H\n0.986916 0.751222 0.966944 H\n0.248778 0.013084 0.533056 H\n0.265380 0.447919 0.989620 H\n0.552081 0.734620 0.510380 H\n0.734620 0.552081 0.010380 H\n0.447919 0.265380 0.489620 H\n0.225946 0.568111 0.039182 H\n0.431889 0.774054 0.460818 H\n0.774054 0.431889 0.960818 H\n0.568111 0.225946 0.539182 H\n0.828323 0.354667 0.224845 H\n0.645333 0.171677 0.275155 H\n0.171677 0.645333 0.775155 H\n0.354667 0.828323 0.724845 H\n0.736181 0.445640 0.150225 H\n0.554360 0.263819 0.349775 H\n0.263819 0.554360 0.849775 H\n0.445640 0.736181 0.650225 H\n0.747491 0.276778 0.159403 H\n0.723222 0.252509 0.340597 H\n0.252509 0.723222 0.840597 H\n0.276778 0.747491 0.659403 H\n0.428307 0.386870 0.248962 H\n0.613130 0.571693 0.251038 H\n0.571693 0.613130 0.751038 H\n0.386870 0.428307 0.748962 H\n0.518509 0.291882 0.175522 H\n0.708118 0.481491 0.324478 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O\n0.183469 0.553830 0.542301 O\n0.553830 0.183469 0.042301 O\n0.816531 0.446170 0.457699 O\n0.747461 0.749284 0.173590 O\n0.250716 0.252539 0.326410 O\n0.252539 0.250716 0.826410 O\n0.749284 0.747461 0.673590 O\n0.482546 0.786213 0.174450 O\n0.213787 0.517454 0.325550 O\n0.517454 0.213787 0.825550 O\n0.786213 0.482546 0.674450 O\n0.712867 0.788281 0.909386 O\n0.211719 0.287133 0.590614 O\n0.287133 0.211719 0.090614 O\n0.788281 0.712867 0.409386 O\n",
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"elements": [
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"H",
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"N",
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],
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"density": 2.607872086335122,
"density_atomic": 0.09116062602902027,
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"volume_molar": 6.606076573106133,
"formula_full": "Co2 Mo16 H72 C16 N4 O64",
"formula_reduced": "CoMo8H36C8(NO16)2",
"formula_anonymous": "AB2C8D8E32F36",
"energy": -1120.78498769,
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"formation_energy": null,
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"band_gap": 3.2691,
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"updated_at": "2021-11-28T01:37:56.719000Z",
"spacegroup": 15
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 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Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
"energy_per_atom": -6.881706854022989,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.3163417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-720810",
"created_at": "2022-09-04T14:40:02.519180Z",
"structure_string": "K30 H18 S24 N12 O90\n1.0\n-12.020186 0.000000 0.000000\n-3.977782 -13.597192 0.000000\n-3.649595 -0.043776 15.904566\nK H S N O\n30 18 24 12 90\ndirect\n0.595199 0.917520 0.158502 K\n0.404801 0.082480 0.841498 K\n0.780383 0.743661 0.485781 K\n0.219617 0.256339 0.514219 K\n0.929141 0.574222 0.827601 K\n0.070859 0.425778 0.172399 K\n0.864501 0.062845 0.074716 K\n0.135499 0.937155 0.925284 K\n0.030894 0.883008 0.419966 K\n0.969106 0.116992 0.580034 K\n0.182737 0.712004 0.754644 K\n0.817263 0.287996 0.245356 K\n0.352958 0.537668 0.091515 K\n0.647042 0.462332 0.908485 K\n0.520221 0.376058 0.415263 K\n0.479779 0.623942 0.584737 K\n0.696294 0.221020 0.739547 K\n0.303706 0.778980 0.260453 K\n0.012792 0.700389 0.063188 K\n0.987208 0.299611 0.936812 K\n0.171554 0.528281 0.399576 K\n0.828446 0.471719 0.600424 K\n0.275072 0.353538 0.744544 K\n0.724928 0.646462 0.255456 K\n0.431918 0.193395 0.074357 K\n0.568082 0.806605 0.925643 K\n0.585798 0.037633 0.396979 K\n0.414202 0.962367 0.603021 K\n0.842470 0.871092 0.727210 K\n0.157530 0.128908 0.272790 K\n0.916473 0.082423 0.830137 H\n0.083527 0.917577 0.169863 H\n0.752091 0.258275 0.493927 H\n0.247909 0.741725 0.506073 H\n0.579674 0.419109 0.163125 H\n0.420326 0.580891 0.836875 H\n0.731725 0.226197 0.956481 H\n0.268275 0.773803 0.043519 H\n0.909402 0.048335 0.292339 H\n0.090598 0.951665 0.707661 H\n0.579756 0.387769 0.629047 H\n0.420244 0.612231 0.370953 H\n0.719236 0.287365 0.036855 H\n0.280764 0.712635 0.963145 H\n0.882177 0.109571 0.374737 H\n0.117823 0.890429 0.625263 H\n0.559146 0.449539 0.711095 H\n0.440854 0.550461 0.288905 H\n0.825024 0.498173 0.064881 S\n0.174976 0.501827 0.935119 S\n0.991448 0.325432 0.400548 S\n0.008552 0.674568 0.599452 S\n0.158679 0.125545 0.735642 S\n0.841321 0.874455 0.264358 S\n0.326259 0.959873 0.070406 S\n0.673741 0.040127 0.929594 S\n0.497426 0.804784 0.402248 S\n0.502574 0.195216 0.597752 S\n0.663744 0.668050 0.731141 S\n0.336256 0.331950 0.268859 S\n0.577935 0.638199 0.096002 S\n0.422065 0.361801 0.903998 S\n0.753018 0.476104 0.415805 S\n0.246982 0.523896 0.584195 S\n0.953471 0.303386 0.739273 S\n0.046529 0.696614 0.260727 S\n0.117400 0.135275 0.076428 S\n0.882600 0.864725 0.923572 S\n0.268024 0.961196 0.435091 S\n0.731976 0.038804 0.564909 S\n0.412238 0.798539 0.768960 S\n0.587762 0.201461 0.231040 S\n0.674994 0.523174 0.117582 N\n0.325006 0.476826 0.882418 N\n0.839100 0.360558 0.446711 N\n0.160900 0.639442 0.553289 N\n0.007738 0.183488 0.778763 N\n0.992262 0.816512 0.221237 N\n0.175545 0.016773 0.116541 N\n0.824455 0.983227 0.883459 N\n0.347033 0.840349 0.455960 N\n0.652967 0.159651 0.544040 N\n0.515646 0.686338 0.788043 N\n0.484354 0.313662 0.211957 N\n0.626170 0.449853 0.097110 O\n0.373830 0.550147 0.902890 O\n0.786042 0.289170 0.427992 O\n0.213958 0.710830 0.572008 O\n0.938302 0.124402 0.761617 O\n0.061698 0.875598 0.238383 O\n0.104391 0.957445 0.102920 O\n0.895609 0.042555 0.897080 O\n0.285031 0.777575 0.434737 O\n0.714969 0.222425 0.565263 O\n0.469900 0.610319 0.769363 O\n0.530100 0.389681 0.230637 O\n0.878864 0.400195 0.096439 O\n0.121136 0.599805 0.903561 O\n0.034871 0.227127 0.435640 O\n0.965129 0.772873 0.564360 O\n0.176576 0.025726 0.770994 O\n0.823424 0.974274 0.229006 O\n0.344516 0.858279 0.101298 O\n0.655484 0.141721 0.898702 O\n0.532793 0.697699 0.414897 O\n0.467207 0.302301 0.585103 O\n0.724125 0.570908 0.760921 O\n0.275875 0.429092 0.239079 O\n0.867115 0.574932 0.093802 O\n0.132885 0.425068 0.906198 O\n0.037380 0.398899 0.429930 O\n0.962620 0.601101 0.570070 O\n0.222671 0.183306 0.768524 O\n0.777329 0.816694 0.231476 O\n0.391442 0.014615 0.105531 O\n0.608558 0.985385 0.894469 O\n0.554713 0.856231 0.448431 O\n0.445287 0.143769 0.551569 O\n0.700734 0.747711 0.760151 O\n0.299266 0.252289 0.239849 O\n0.832838 0.498369 0.973425 O\n0.167162 0.501631 0.026575 O\n0.005975 0.322610 0.308373 O\n0.994025 0.677390 0.691627 O\n0.179595 0.124448 0.643410 O\n0.820405 0.875552 0.356590 O\n0.344594 0.964671 0.978030 O\n0.655406 0.035329 0.021970 O\n0.507995 0.831962 0.312787 O\n0.492005 0.168038 0.687213 O\n0.667626 0.669631 0.640286 O\n0.332374 0.330369 0.359714 O\n0.472877 0.637936 0.161955 O\n0.527123 0.362064 0.838045 O\n0.640275 0.484166 0.475135 O\n0.359725 0.515834 0.524865 O\n0.830940 0.332951 0.787413 O\n0.169060 0.667049 0.212587 O\n0.000855 0.167810 0.132807 O\n0.999145 0.832190 0.867193 O\n0.159179 0.974241 0.500718 O\n0.840821 0.025759 0.499282 O\n0.310405 0.794442 0.836908 O\n0.689595 0.205558 0.163092 O\n0.633924 0.714620 0.107024 O\n0.366076 0.285380 0.892976 O\n0.813068 0.548766 0.428932 O\n0.186932 0.451234 0.571068 O\n0.027482 0.360703 0.760828 O\n0.972518 0.639297 0.239172 O\n0.198780 0.191662 0.085772 O\n0.801220 0.808338 0.914228 O\n0.341480 0.024648 0.445156 O\n0.658520 0.975352 0.554844 O\n0.463954 0.878554 0.777560 O\n0.536046 0.121446 0.222440 O\n0.557231 0.634598 0.010774 O\n0.442769 0.365402 0.989226 O\n0.745013 0.467751 0.327966 O\n0.254987 0.532249 0.672034 O\n0.961922 0.296352 0.648501 O\n0.038078 0.703648 0.351499 O\n0.109358 0.124247 0.989071 O\n0.890642 0.875753 0.010929 O\n0.244126 0.962626 0.350305 O\n0.755874 0.037374 0.649695 O\n0.387366 0.793899 0.685167 O\n0.612634 0.206101 0.314833 O\n0.231042 0.732762 0.018855 O\n0.768958 0.267238 0.981145 O\n0.936162 0.094804 0.320112 O\n0.063838 0.905196 0.679888 O\n0.614149 0.427477 0.658048 O\n0.385851 0.572523 0.341952 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "H-K-N-O-S",
"density": 2.2796819427951434,
"density_atomic": 0.06693711766371602,
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"volume_molar": 8.996713587600986,
"formula_full": "K30 H18 S24 N12 O90",
"formula_reduced": "K5H3S4N2O15",
"formula_anonymous": "A2B3C4D5E15",
"energy": -1032.88653652,
"energy_per_atom": -5.936129520229884,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -971.05653652,
"band_gap": 3.9074,
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"is_magnetic": false,
"total_magnetization": 0.0031367,
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"updated_at": "2021-11-28T01:34:45.976000Z",
"spacegroup": 2
},
{
"id": "mp-667344",
"created_at": "2022-09-04T14:47:46.987401Z",
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O\n0.659725 0.217758 0.767877 O\n0.853319 0.102090 0.983330 O\n0.462910 0.899029 0.022984 O\n0.203027 0.439826 0.583562 O\n0.348788 0.876311 0.409403 O\n0.407300 0.148172 0.288407 O\n0.711593 0.592700 0.851828 O\n0.053354 0.297107 0.184512 O\n0.852925 0.747732 0.996554 O\n0.022984 0.462910 0.899029 O\n0.926717 0.183193 0.070643 O\n0.416438 0.796973 0.560174 O\n0.840275 0.732123 0.282242 O\n0.907300 0.788407 0.648172 O\n0.750000 0.939348 0.560652 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
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],
"chemical_system": "Nb-O-P-Rb",
"density": 3.9277399214724156,
"density_atomic": 0.0631122194113936,
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"volume_molar": 9.541956876440997,
"formula_full": "Rb18 Nb30 P12 O114",
"formula_reduced": "Rb3Nb5P2O19",
"formula_anonymous": "A2B3C5D19",
"energy": -1458.60265089,
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"is_stable": null,
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"total_magnetization": 0.0112226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.283000Z",
"spacegroup": 167
},
{
"id": "mp-1215058",
"created_at": "2022-09-04T14:39:07.895609Z",
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"elements": [
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],
"chemical_system": "Ba-Ge-Na-O",
"density": 4.512254376921279,
"density_atomic": 0.07487815608213981,
"volume": 2323.7751716151442,
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"formula_full": "Ba6 Na12 Ge48 O108",
"formula_reduced": "BaNa2(Ge4O9)2",
"formula_anonymous": "AB2C8D18",
"energy": -1172.70909289,
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"band_gap": 3.0289,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:43.038000Z",
"spacegroup": 165
}
]
}