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{
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{
"id": "mp-1079609",
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"structure_string": "Bi1 B3 O6\n1.0\n4.376707 0.000000 0.000000\n1.535139 4.147531 0.000000\n1.467418 0.421821 6.514246\nBi B O\n1 3 6\ndirect\n0.925141 0.080602 0.021520 Bi\n0.624344 0.320228 0.548344 B\n0.222019 0.244390 0.346528 B\n0.717620 0.743176 0.738090 B\n0.310684 0.332732 0.503960 O\n0.593145 0.636385 0.605607 O\n0.711429 0.066845 0.721029 O\n0.901189 0.226821 0.364562 O\n0.402810 0.182972 0.151020 O\n0.826018 0.584449 0.915441 O\n",
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{
"id": "mp-40573",
"created_at": "2022-09-04T14:39:15.291312Z",
"structure_string": "Fe1 Cu2 H21 O10 F8\n1.0\n6.957652 0.000000 0.000000\n-0.666945 7.332473 0.000000\n-2.445846 -2.623137 7.350492\nFe Cu H O F\n1 2 21 10 8\ndirect\n0.000061 0.000484 0.001400 Fe\n0.385367 0.441773 0.767150 Cu\n0.616947 0.557884 0.235460 Cu\n0.142782 0.381618 0.946487 H\n0.193452 0.606777 0.987481 H\n0.033079 0.749337 0.473197 H\n0.090335 0.307367 0.407192 H\n0.220200 0.917861 0.344271 H\n0.354001 0.809948 0.836618 H\n0.339453 0.123928 0.831867 H\n0.329245 0.776036 0.436981 H\n0.358246 0.075709 0.637709 H\n0.565886 0.777150 0.788697 H\n0.433231 0.223363 0.214360 H\n0.518014 0.504942 0.512263 H\n0.641531 0.922999 0.360840 H\n0.682796 0.222960 0.568076 H\n0.657590 0.874902 0.166260 H\n0.644091 0.188850 0.164869 H\n0.783775 0.073306 0.653825 H\n0.915363 0.694630 0.595148 H\n0.974424 0.248785 0.528445 H\n0.806052 0.392706 0.014174 H\n0.855639 0.618167 0.055162 H\n0.091879 0.337511 0.532139 O\n0.253508 0.488499 0.959580 O\n0.251022 0.881871 0.454196 O\n0.432927 0.713951 0.789796 O\n0.412062 0.178374 0.763046 O\n0.585700 0.820498 0.235454 O\n0.566560 0.285561 0.213009 O\n0.755456 0.113767 0.546003 O\n0.745636 0.510905 0.042545 O\n0.912120 0.665558 0.469735 O\n0.209016 0.965922 0.883027 F\n0.036108 0.756870 0.052213 F\n0.219815 0.136716 0.232301 F\n0.456424 0.584475 0.408104 F\n0.573539 0.426265 0.613365 F\n0.780469 0.865055 0.770544 F\n0.963314 0.243861 0.950515 F\n0.790983 0.034960 0.118995 F\n",
"nsites": 42,
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"elements": [
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"H",
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"F"
],
"chemical_system": "Cu-F-Fe-H-O",
"density": 2.2852868487301468,
"density_atomic": 0.11200043405430309,
"volume": 374.99854669881387,
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"formula_full": "Fe1 Cu2 H21 O10 F8",
"formula_reduced": "FeCu2H21(O5F4)2",
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"updated_at": "2021-11-28T01:34:31.404000Z",
"spacegroup": 1
},
{
"id": "mp-734340",
"created_at": "2022-09-04T14:39:15.326454Z",
"structure_string": "Na9 Zr8 Si4 P8 O48\n1.0\n9.095027 0.000000 0.000000\n-4.505588 -8.202216 0.000000\n0.160036 5.160733 -14.969123\nNa Zr Si P O\n9 8 4 8 48\ndirect\n0.232545 0.483067 0.622364 Na\n0.179944 0.961626 0.772819 Na\n0.323642 0.112790 0.564485 Na\n0.726559 0.495302 0.123004 Na\n0.233702 0.452810 0.876264 Na\n0.576000 0.979179 0.518196 Na\n0.636764 0.012981 0.243881 Na\n0.842355 0.095495 0.063296 Na\n0.782107 0.518596 0.373592 Na\n0.784990 0.724628 0.917794 Zr\n0.484636 0.271352 0.828197 Zr\n0.278462 0.719689 0.416729 Zr\n0.992831 0.286031 0.326911 Zr\n0.027960 0.704390 0.674658 Zr\n0.737870 0.277134 0.587612 Zr\n0.522298 0.711321 0.168936 Zr\n0.263435 0.252711 0.102555 Zr\n0.029550 0.217398 0.766572 Si\n0.581256 0.530355 0.615997 Si\n0.566886 0.213432 0.311852 Si\n0.078111 0.518531 0.117462 Si\n0.505300 0.780347 0.978129 P\n0.007813 0.217711 0.526691 P\n0.926789 0.505470 0.873426 P\n0.480583 0.751150 0.727792 P\n0.015504 0.791718 0.477693 P\n0.503619 0.219312 0.020583 P\n0.434528 0.499256 0.377134 P\n0.983042 0.735177 0.232824 P\n0.472169 0.222922 0.939165 O\n0.916618 0.016192 0.842750 O\n0.746384 0.391023 0.848572 O\n0.226949 0.218576 0.789403 O\n0.561496 0.364691 0.598904 O\n0.466269 0.678446 0.530908 O\n0.490689 0.386944 0.703176 O\n0.446471 0.969110 0.886349 O\n0.152649 0.402637 0.520182 O\n0.837174 0.217373 0.527717 O\n0.910159 0.649262 0.881309 O\n0.674272 0.240424 0.683086 O\n0.652368 0.764550 0.966896 O\n0.355057 0.587014 0.005781 O\n0.062758 0.023608 0.613635 O\n0.985916 0.226704 0.446053 O\n0.028582 0.650857 0.792840 O\n0.408325 0.008867 0.342624 O\n0.023208 0.352746 0.955931 O\n0.260638 0.365911 0.361005 O\n0.735750 0.215751 0.300732 O\n0.058847 0.344744 0.106440 O\n0.580221 0.746865 0.812792 O\n0.302714 0.783972 0.709742 O\n0.775916 0.656892 0.627320 O\n0.959472 0.658246 0.031028 O\n0.566442 0.969340 0.639254 O\n0.989892 0.390241 0.204715 O\n0.081234 0.813758 0.554182 O\n0.963046 0.982228 0.389177 O\n0.652797 0.404685 0.008870 O\n0.338055 0.225422 0.020730 O\n0.037356 0.421690 0.747040 O\n0.407335 0.623182 0.393208 O\n0.178673 0.230446 0.189348 O\n0.163355 0.771327 0.469241 O\n0.861730 0.598563 0.501053 O\n0.561026 0.026989 0.107453 O\n0.960425 0.234492 0.674112 O\n0.531949 0.650010 0.296051 O\n0.541936 0.352900 0.460907 O\n0.065860 0.715883 0.324485 O\n0.803675 0.769641 0.209382 O\n0.272576 0.647270 0.129934 O\n0.084768 0.944722 0.155520 O\n0.577722 0.821570 0.048814 O\n0.525450 0.429232 0.237148 O\n0.473849 0.215520 0.174085 O\n",
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"density_atomic": 0.06895395380442403,
"volume": 1116.6872347653507,
"volume_molar": 8.73356845798975,
"formula_full": "Na9 Zr8 Si4 P8 O48",
"formula_reduced": "Na9Zr8Si4(PO6)8",
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{
"id": "mp-1373349",
"created_at": "2022-09-04T14:39:15.354073Z",
"structure_string": "V4 Zn4 O8\n1.0\n2.928999 0.000000 0.000000\n-1.171796 7.642032 0.000000\n-0.165280 -0.771380 9.516726\nV Zn O\n4 4 8\ndirect\n0.837589 0.160746 0.528048 V\n0.480671 0.440170 0.297499 V\n0.503270 0.518080 0.739653 V\n0.146785 0.802448 0.514406 V\n0.533067 0.862879 0.203190 Zn\n0.407475 0.060026 0.847861 Zn\n0.986192 0.823135 0.978980 Zn\n0.972705 0.311784 0.965297 Zn\n0.600742 0.700625 0.631449 O\n0.940671 0.376466 0.658444 O\n0.049726 0.594801 0.371636 O\n0.383874 0.259588 0.405589 O\n0.290627 0.044574 0.631647 O\n0.958047 0.388039 0.166655 O\n0.693479 0.919805 0.408319 O\n0.022690 0.576168 0.876942 O\n",
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"elements": [
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],
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"formula_full": "V4 Zn4 O8",
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"formula_anonymous": "ABC2",
"energy": -110.55038432,
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{
"id": "mp-1224969",
"created_at": "2022-09-04T14:39:15.374131Z",
"structure_string": "La6 Nb1 Ga11 O28\n1.0\n0.033690 -4.153522 -7.149391\n5.189155 -8.317567 0.003850\n-5.198701 -8.322269 0.012156\nLa Nb Ga O\n6 1 11 28\ndirect\n0.000280 0.288906 0.285756 La\n0.999250 0.785787 0.790545 La\n0.417463 0.002108 0.999817 La\n0.434088 0.505836 0.499414 La\n0.575895 0.711376 0.719602 La\n0.574399 0.212686 0.212208 La\n0.002241 0.499765 0.499741 Nb\n0.331488 0.936767 0.404958 Ga\n0.343243 0.425030 0.898031 Ga\n0.663412 0.068775 0.596733 Ga\n0.661844 0.572535 0.103587 Ga\n0.998447 0.875865 0.370827 Ga\n0.000299 0.369535 0.877575 Ga\n0.998467 0.997110 0.997486 Ga\n0.761096 0.769793 0.246168 Ga\n0.772970 0.229988 0.756640 Ga\n0.235574 0.129254 0.643560 Ga\n0.235188 0.638317 0.119859 Ga\n0.536663 0.930333 0.223828 O\n0.554458 0.413633 0.723992 O\n0.457030 0.991110 0.694781 O\n0.451351 0.502269 0.194303 O\n0.229972 0.346424 0.570185 O\n0.228406 0.847369 0.063000 O\n0.772703 0.681816 0.460549 O\n0.770395 0.180622 0.963480 O\n0.144203 0.008056 0.306298 O\n0.149263 0.502772 0.807508 O\n0.854169 0.880164 0.578230 O\n0.850232 0.380261 0.081172 O\n0.852907 0.966456 0.235464 O\n0.863548 0.491895 0.729204 O\n0.140957 0.660268 0.421940 O\n0.143749 0.160895 0.898264 O\n0.673929 0.241261 0.418501 O\n0.675005 0.740868 0.921348 O\n0.329689 0.758138 0.577652 O\n0.322215 0.256685 0.079246 O\n0.918728 0.315136 0.544843 O\n0.941980 0.792809 0.049337 O\n0.050893 0.026562 0.762074 O\n0.084457 0.504213 0.273291 O\n0.312732 0.120874 0.430551 O\n0.325296 0.610890 0.920209 O\n0.674279 0.080214 0.776253 O\n0.685150 0.591775 0.275189 O\n",
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"formula_full": "La6 Nb1 Ga11 O28",
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{
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"created_at": "2022-09-04T14:39:15.390801Z",
"structure_string": "Al2 H6 O6\n1.0\n4.959562 0.000000 0.000000\n-2.417044 4.545396 0.000000\n-0.787969 -1.787397 4.814397\nAl H O\n2 6 6\ndirect\n0.847873 0.688490 0.001744 Al\n0.170235 0.330839 0.999354 Al\n0.522117 0.879681 0.215734 H\n0.287918 0.178487 0.418437 H\n0.079215 0.554470 0.614811 H\n0.754065 0.319819 0.237705 H\n0.469778 0.118469 0.773450 H\n0.724544 0.844943 0.591891 H\n0.438268 0.294250 0.783811 O\n0.958406 0.478760 0.228222 O\n0.065336 0.548961 0.799861 O\n0.231287 0.094665 0.212788 O\n0.578105 0.722605 0.225130 O\n0.797952 0.928561 0.798263 O\n",
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"volume": 108.5317857931121,
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"formula_full": "Al2 H6 O6",
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{
"id": "mp-1101509",
"created_at": "2022-09-04T14:39:15.403102Z",
"structure_string": "Li1 Mo1 P2 O8\n1.0\n4.980686 0.000000 0.000000\n-2.451005 4.419103 0.000000\n-0.139231 -0.760184 8.449872\nLi Mo P O\n1 1 2 8\ndirect\n0.582257 0.694636 0.569330 Li\n0.976267 0.993553 0.008519 Mo\n0.310925 0.687431 0.213493 P\n0.643450 0.306358 0.801867 P\n0.601762 0.773032 0.110690 O\n0.343773 0.213688 0.898207 O\n0.209160 0.927541 0.181374 O\n0.056478 0.375445 0.136213 O\n0.584311 0.341881 0.633683 O\n0.733401 0.052482 0.820967 O\n0.901637 0.606387 0.889298 O\n0.389678 0.694292 0.383771 O\n",
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"formula_full": "Li1 Mo1 P2 O8",
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{
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"structure_string": "Li4 V4 O2 F12\n1.0\n-5.320810 0.000000 0.000000\n-0.492188 -6.884867 0.000000\n1.855830 2.715421 7.801023\nLi V O F\n4 4 2 12\ndirect\n0.669084 0.244576 0.898656 Li\n0.141092 0.010883 0.744550 Li\n0.866787 0.992042 0.266080 Li\n0.315617 0.745755 0.085611 Li\n0.730221 0.719056 0.823672 V\n0.175517 0.477591 0.667816 V\n0.835849 0.517144 0.331847 V\n0.286742 0.286154 0.196615 V\n0.062238 0.618192 0.877153 O\n0.168861 0.420565 0.410738 O\n0.365213 0.184439 0.963660 F\n0.549677 0.440749 0.782697 F\n0.082566 0.198085 0.623138 F\n0.349452 0.758665 0.707719 F\n0.825489 0.986231 0.817347 F\n0.799219 0.586804 0.578558 F\n0.171371 0.017864 0.182060 F\n0.665114 0.243418 0.297786 F\n0.920311 0.793316 0.371727 F\n0.452997 0.554465 0.219946 F\n0.926608 0.379525 0.096562 F\n0.639974 0.824480 0.056062 F\n",
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{
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"elements": [
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},
{
"id": "mp-1235479",
"created_at": "2022-09-04T14:39:15.507220Z",
"structure_string": "Li1 V4 Ge4 O16\n1.0\n4.379244 -0.011759 -0.342060\n-0.011915 4.730446 0.022330\n0.673841 0.052209 11.724411\nLi V Ge O\n1 4 4 16\ndirect\n0.583163 0.014584 0.536429 Li\n0.011754 0.720440 0.568733 V\n0.504564 0.752470 0.069401 V\n0.492165 0.257507 0.935793 V\n0.025414 0.263754 0.428540 V\n0.983412 0.764567 0.821560 Ge\n0.485725 0.269606 0.694104 Ge\n0.518484 0.747956 0.314603 Ge\n0.010565 0.248203 0.179866 Ge\n0.249303 0.085362 0.306404 O\n0.279846 0.579442 0.434357 O\n0.250552 0.079105 0.063300 O\n0.223987 0.094701 0.571370 O\n0.280536 0.583848 0.190864 O\n0.260567 0.088322 0.813367 O\n0.223319 0.585948 0.700396 O\n0.245851 0.581974 0.939104 O\n0.753709 0.426462 0.063467 O\n0.787923 0.415648 0.303986 O\n0.739436 0.919062 0.189548 O\n0.726241 0.424603 0.814229 O\n0.785964 0.901448 0.425206 O\n0.746150 0.929894 0.939178 O\n0.733764 0.402363 0.564615 O\n0.753855 0.918286 0.692690 O\n",
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{
"id": "mp-1097905",
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"structure_string": "Li12 Mn16 O32\n1.0\n5.724328 0.000000 0.000000\n0.029473 9.376677 0.000000\n0.007145 0.301310 12.278123\nLi Mn O\n12 16 32\ndirect\n0.739421 0.638672 0.550624 Li\n0.508066 0.542164 0.312266 Li\n0.976415 0.539668 0.313790 Li\n0.728878 0.113293 0.064438 Li\n0.239920 0.065502 0.794872 Li\n0.747779 0.032930 0.824092 Li\n0.240710 0.361421 0.449564 Li\n0.006358 0.458673 0.687650 Li\n0.474994 0.459617 0.686406 Li\n0.240822 0.967201 0.175661 Li\n0.731654 0.934021 0.205143 Li\n0.252830 0.886745 0.935706 Li\n0.489104 0.804835 0.395103 Mn\n0.993727 0.804079 0.395170 Mn\n0.492564 0.652032 0.835956 Mn\n0.993706 0.651149 0.838269 Mn\n0.991273 0.347324 0.164025 Mn\n0.492421 0.349703 0.161811 Mn\n0.989189 0.195321 0.605260 Mn\n0.493706 0.195731 0.604678 Mn\n0.242661 0.305027 0.898961 Mn\n0.744841 0.305653 0.886693 Mn\n0.242373 0.147941 0.329035 Mn\n0.740592 0.159304 0.335674 Mn\n0.240704 0.840771 0.664149 Mn\n0.742707 0.852236 0.670983 Mn\n0.240221 0.694289 0.113212 Mn\n0.739142 0.695041 0.101148 Mn\n0.243593 0.067411 0.639158 O\n0.740098 0.061560 0.650574 O\n0.240026 0.318672 0.065549 O\n0.750228 0.314898 0.060566 O\n0.250605 0.684743 0.939466 O\n0.740367 0.681034 0.934532 O\n0.239190 0.938473 0.349185 O\n0.742571 0.932455 0.360803 O\n0.990464 0.560533 0.149405 O\n0.492076 0.570025 0.149644 O\n0.978190 0.806815 0.567008 O\n0.501894 0.807036 0.568039 O\n0.477652 0.192846 0.432881 O\n0.001363 0.193167 0.431973 O\n0.493086 0.439006 0.850611 O\n0.994723 0.430652 0.850490 O\n0.495432 0.160886 0.888451 O\n0.994665 0.160498 0.884832 O\n0.986947 0.136240 0.216686 O\n0.500077 0.121688 0.223035 O\n0.989128 0.838190 0.114338 O\n0.488184 0.840403 0.111859 O\n0.486115 0.864818 0.783723 O\n0.999424 0.877602 0.776410 O\n0.242630 0.661816 0.380627 O\n0.741745 0.659498 0.392725 O\n0.242273 0.624429 0.730557 O\n0.739724 0.640932 0.719541 O\n0.240438 0.340427 0.607449 O\n0.741121 0.338114 0.619487 O\n0.238517 0.359166 0.280549 O\n0.740679 0.375685 0.269550 O\n",
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{
"id": "mp-775927",
"created_at": "2022-09-04T14:39:15.545264Z",
"structure_string": "Li8 V2 Te2 W4 O24\n1.0\n-5.554974 -3.005468 4.190816\n5.566328 -2.886536 4.287941\n0.725071 6.402820 4.365738\nLi V Te W O\n8 2 2 4 24\ndirect\n0.206965 0.787175 0.272464 Li\n0.707002 0.287130 0.272457 Li\n0.714177 0.776442 0.811772 Li\n0.214170 0.276446 0.811848 Li\n0.713995 0.289668 0.810207 Li\n0.213996 0.789660 0.810222 Li\n0.213344 0.299872 0.272957 Li\n0.713375 0.799900 0.273034 Li\n0.004110 0.009228 0.021434 V\n0.504232 0.509196 0.021750 V\n0.987000 0.513433 0.515872 Te\n0.486974 0.013462 0.515834 Te\n0.994957 0.002102 0.520665 W\n0.496320 0.997699 0.003209 W\n0.996455 0.497666 0.003242 W\n0.494895 0.502132 0.520655 W\n0.938282 0.756022 0.422321 O\n0.438204 0.256010 0.422314 O\n0.934213 0.933019 0.738931 O\n0.434118 0.433068 0.738805 O\n0.751074 0.946026 0.041598 O\n0.251164 0.446130 0.041539 O\n0.782059 0.068183 0.411299 O\n0.282009 0.568191 0.411281 O\n0.461864 0.751161 0.921863 O\n0.961777 0.251181 0.921829 O\n0.558573 0.073208 0.751913 O\n0.058642 0.573256 0.751991 O\n0.448458 0.911193 0.223110 O\n0.948461 0.411185 0.223095 O\n0.551651 0.241861 0.047938 O\n0.051684 0.741805 0.047998 O\n0.242393 0.909677 0.553501 O\n0.742355 0.409608 0.553475 O\n0.251728 0.036289 0.929379 O\n0.751728 0.536292 0.929415 O\n0.077464 0.047303 0.235589 O\n0.577597 0.547346 0.235837 O\n0.100054 0.221574 0.564887 O\n0.600082 0.721602 0.564872 O\n",
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"formula_full": "Li8 V2 Te2 W4 O24",
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}
]
}