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{
"id": "mp-554710",
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"structure_string": "Ag1 As1 C4 S8 N4 F6\n1.0\n8.723939 0.000000 0.000000\n0.000000 8.723939 0.000000\n0.000000 0.000000 6.665126\nAg As C S N F\n1 1 4 8 4 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 As\n0.899215 0.728677 0.664487 C\n0.100785 0.271323 0.664487 C\n0.728677 0.100785 0.335513 C\n0.271323 0.899215 0.335513 C\n0.362431 0.795432 0.510119 S\n0.968448 0.610209 0.268875 S\n0.204568 0.362431 0.489881 S\n0.637569 0.204568 0.510119 S\n0.389791 0.968448 0.731125 S\n0.795432 0.637569 0.489881 S\n0.031552 0.389791 0.268875 S\n0.610209 0.031552 0.731125 S\n0.964516 0.798014 0.788788 N\n0.035484 0.201986 0.788788 N\n0.201986 0.964516 0.211212 N\n0.798014 0.035484 0.211212 N\n0.500000 0.500000 0.732716 F\n0.500000 0.500000 0.267284 F\n0.322913 0.600632 0.000983 F\n0.600632 0.677087 0.999017 F\n0.677087 0.399368 0.000983 F\n0.399368 0.322913 0.999017 F\n",
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{
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"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.622300 0.256233 0.152279 Li\n0.004111 0.008581 0.996516 Mn\n0.493450 0.492823 0.504622 V\n0.087763 0.410586 0.231405 P\n0.900202 0.583838 0.773438 P\n0.301274 0.596175 0.342771 H\n0.691085 0.374374 0.662231 H\n0.423918 0.257191 0.718533 O\n0.902440 0.429946 0.380763 O\n0.075609 0.011545 0.646685 O\n0.562033 0.675503 0.071394 O\n0.970039 0.517025 0.135396 O\n0.982515 0.459112 0.886083 O\n0.431905 0.312597 0.930878 O\n0.945498 0.995641 0.346465 O\n0.108277 0.577118 0.618486 O\n0.571068 0.768078 0.277526 O\n",
"nsites": 17,
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"elements": [
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"volume": 178.76221359915536,
"volume_molar": 6.332536546254706,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -71.70679466,
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{
"id": "mp-1177389",
"created_at": "2022-09-04T14:45:06.992154Z",
"structure_string": "Li4 Mn3 Cr2 Sn1 P6 O24\n1.0\n8.620503 0.000000 0.000000\n4.091885 7.766609 0.000000\n4.212441 2.615009 7.399593\nLi Mn Cr Sn P O\n4 3 2 1 6 24\ndirect\n0.747237 0.149123 0.350223 Li\n0.296204 0.844484 0.641363 Li\n0.637229 0.307631 0.846391 Li\n0.859892 0.631731 0.318428 Li\n0.152924 0.150887 0.149682 Mn\n0.347254 0.353655 0.348522 Mn\n0.653333 0.657910 0.659651 Mn\n0.014600 0.997901 0.003674 Cr\n0.493795 0.499795 0.500351 Cr\n0.850121 0.846620 0.851198 Sn\n0.243968 0.556475 0.948991 P\n0.572744 0.955894 0.247246 P\n0.924127 0.243282 0.538598 P\n0.063563 0.741558 0.449892 P\n0.435642 0.049113 0.750716 P\n0.747535 0.437016 0.052869 P\n0.100737 0.282662 0.482791 O\n0.287569 0.537543 0.104391 O\n0.066839 0.903547 0.271845 O\n0.579520 0.093141 0.300934 O\n0.014430 0.803640 0.610269 O\n0.254900 0.593106 0.440576 O\n0.248661 0.070049 0.905225 O\n0.448523 0.231307 0.594219 O\n0.161594 0.416861 0.991397 O\n0.602350 0.423865 0.243477 O\n0.103571 0.766725 0.894442 O\n0.418592 0.032307 0.170348 O\n0.595697 0.983555 0.826248 O\n0.901224 0.248148 0.073930 O\n0.409104 0.562822 0.765538 O\n0.810782 0.601075 0.001097 O\n0.567877 0.767925 0.403825 O\n0.775864 0.903452 0.097014 O\n0.745435 0.416172 0.554341 O\n0.926987 0.173511 0.410782 O\n0.458113 0.905315 0.684127 O\n0.886568 0.106130 0.743984 O\n0.678615 0.467017 0.907508 O\n0.916282 0.664051 0.486900 O\n",
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"elements": [
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],
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"density": 3.301879995096932,
"density_atomic": 0.0807398818249103,
"volume": 495.4181142690128,
"volume_molar": 7.458694047954399,
"formula_full": "Li4 Mn3 Cr2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Cr2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -309.60151655,
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{
"id": "mp-1218607",
"created_at": "2022-09-04T14:39:17.698315Z",
"structure_string": "Sr4 Ce1 Nd3 Nb2 Cu4 O20\n1.0\n2.794874 -14.532938 0.000000\n2.794874 14.532938 0.000000\n0.000000 0.000000 5.590158\nSr Ce Nd Nb Cu O\n4 1 3 2 4 20\ndirect\n0.081074 0.918926 0.500000 Sr\n0.581895 0.418105 0.000000 Sr\n0.418310 0.581690 0.000000 Sr\n0.918308 0.081692 0.500000 Sr\n0.708091 0.291909 0.000000 Ce\n0.205035 0.794965 0.500000 Nd\n0.794224 0.205776 0.500000 Nd\n0.294219 0.705781 0.000000 Nd\n0.499954 0.500046 0.500000 Nb\n0.999954 0.000046 0.000000 Nb\n0.142791 0.857209 0.000000 Cu\n0.642692 0.357308 0.500000 Cu\n0.357559 0.642441 0.500000 Cu\n0.857647 0.142353 0.000000 Cu\n0.068368 0.931632 0.000000 O\n0.568444 0.431556 0.500000 O\n0.431871 0.568129 0.500000 O\n0.931785 0.068215 0.000000 O\n0.400215 0.104482 0.753048 O\n0.895518 0.599785 0.246952 O\n0.895518 0.599785 0.753048 O\n0.400215 0.104482 0.246952 O\n0.103152 0.397248 0.749637 O\n0.602752 0.896848 0.250363 O\n0.602752 0.896848 0.749637 O\n0.103152 0.397248 0.250363 O\n0.504634 0.007634 0.756104 O\n0.992366 0.495366 0.243896 O\n0.992366 0.495366 0.756104 O\n0.504634 0.007634 0.243896 O\n0.249941 0.249687 0.749881 O\n0.750313 0.750059 0.250119 O\n0.750313 0.750059 0.749881 O\n0.249941 0.249687 0.250119 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 6.155206562874519,
"density_atomic": 0.0748702328982948,
"volume": 454.11906286155505,
"volume_molar": 8.043437995151686,
"formula_full": "Sr4 Ce1 Nd3 Nb2 Cu4 O20",
"formula_reduced": "Sr4CeNd3Nb2(CuO5)4",
"formula_anonymous": "AB2C3D4E4F20",
"energy": -259.09817739,
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{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
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{
"id": "mp-772237",
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.531174 0.000000 0.000000\n0.000000 8.547314 0.000000\n0.000000 0.718795 10.050244\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001291 0.255496 0.627444 Na\n0.501291 0.744504 0.372556 Na\n0.262661 0.090490 0.877374 Li\n0.241643 0.088032 0.373424 Li\n0.477437 0.276172 0.620530 Li\n0.019654 0.273339 0.124553 Li\n0.478446 0.273250 0.124223 Li\n0.519654 0.726661 0.875447 Li\n0.978446 0.726750 0.875777 Li\n0.977437 0.723828 0.379470 Li\n0.741643 0.911968 0.626576 Li\n0.762661 0.909510 0.122626 Li\n0.751652 0.336622 0.896389 Fe\n0.743245 0.342806 0.390786 Fe\n0.243245 0.657194 0.609214 Fe\n0.251652 0.663378 0.103611 Fe\n0.256975 0.410859 0.858188 P\n0.243078 0.408888 0.354110 P\n0.743078 0.591112 0.645890 P\n0.756975 0.589141 0.141812 P\n0.747628 0.033934 0.858856 C\n0.758213 0.041141 0.353124 C\n0.258213 0.958859 0.646876 C\n0.247628 0.966066 0.141144 C\n0.282477 0.101321 0.678645 O\n0.245063 0.111962 0.168885 O\n0.754125 0.075114 0.979796 O\n0.755326 0.076396 0.476868 O\n0.743610 0.143005 0.760971 O\n0.735647 0.152737 0.258647 O\n0.065786 0.309944 0.902280 O\n0.438895 0.308844 0.916378 O\n0.057138 0.301210 0.394234 O\n0.430213 0.311590 0.410498 O\n0.270778 0.427532 0.703208 O\n0.728516 0.429125 0.588447 O\n0.256245 0.430172 0.198852 O\n0.754261 0.423286 0.090778 O\n0.254261 0.576714 0.909222 O\n0.756245 0.569828 0.801148 O\n0.228516 0.570875 0.411553 O\n0.770778 0.572468 0.296792 O\n0.557138 0.698790 0.605766 O\n0.930213 0.688410 0.589502 O\n0.565786 0.690056 0.097720 O\n0.938895 0.691156 0.083622 O\n0.235647 0.847263 0.741353 O\n0.243610 0.856995 0.239029 O\n0.255326 0.923604 0.523132 O\n0.254125 0.924886 0.020204 O\n0.745063 0.888038 0.831115 O\n0.782477 0.898679 0.321355 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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{
"id": "mp-721094",
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"structure_string": "Na5 Ca2 Ce3 Ti8 Nb2 O30\n1.0\n3.946288 -0.000008 -0.000130\n-0.000008 3.946015 -0.000953\n-0.001174 -0.008784 39.098715\nNa Ca Ce Ti Nb O\n5 2 3 8 2 30\ndirect\n0.999993 0.999981 0.000321 Na\n0.000012 0.000033 0.200250 Na\n0.000002 0.000024 0.400680 Na\n0.000004 0.999984 0.602897 Na\n0.000004 0.000019 0.901502 Na\n0.000004 0.000071 0.694119 Ca\n0.999996 0.000055 0.793224 Ca\n0.000081 0.999988 0.100387 Ce\n0.999991 0.999994 0.300259 Ce\n0.999998 0.999969 0.500615 Ce\n0.500030 0.499926 0.151263 Ti\n0.500022 0.500044 0.050712 Ti\n0.499987 0.499979 0.351347 Ti\n0.500011 0.500017 0.249500 Ti\n0.499997 0.499940 0.449709 Ti\n0.499985 0.499928 0.649278 Ti\n0.500000 0.500029 0.551504 Ti\n0.499992 0.499986 0.747796 Ti\n0.499999 0.500008 0.848990 Nb\n0.499998 0.500010 0.951138 Nb\n0.999991 0.500226 0.056198 O\n0.999978 0.499808 0.144784 O\n0.000012 0.500082 0.543978 O\n-0.000001 0.500011 0.950499 O\n0.500005 0.500044 0.002603 O\n0.499942 0.500032 0.100774 O\n0.500005 -0.000005 0.056164 O\n0.499997 0.499988 0.200055 O\n0.499965 0.000049 0.144820 O\n0.500004 0.499994 0.299943 O\n0.500022 0.999888 0.255087 O\n0.500001 0.499995 0.399727 O\n0.499976 0.000103 0.344519 O\n0.499995 0.999887 0.454808 O\n0.500005 0.000121 0.543979 O\n0.500000 0.499999 0.499694 O\n0.499999 0.499998 0.599165 O\n0.500002 0.999946 0.653187 O\n0.499994 0.999962 0.751408 O\n0.500006 0.500026 0.700259 O\n0.499997 0.000017 0.847373 O\n0.500005 0.499997 0.798721 O\n0.499997 0.500000 0.899886 O\n0.500001 0.000017 0.950496 O\n0.999993 0.500023 0.255089 O\n0.000008 0.499976 0.344516 O\n0.999989 0.499954 0.454811 O\n0.000002 0.499959 0.653187 O\n-0.000001 0.499929 0.751406 O\n-0.000000 0.499987 0.847373 O\n",
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"id": "mp-760258",
"created_at": "2022-09-04T14:45:15.726418Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.442401 0.000000 0.000000\n-2.657044 7.022899 0.000000\n-0.654856 -1.654658 14.371548\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.265835 0.868341 0.692713 Li\n0.065939 0.464319 0.641271 Li\n0.400444 0.797360 0.974639 Li\n0.599878 0.202692 0.025665 Li\n0.933331 0.536369 0.358570 Li\n0.733967 0.131140 0.307108 Li\n0.333774 0.334370 0.333601 V\n0.999631 0.999997 0.499455 V\n0.000207 0.999589 0.000202 V\n0.333700 0.333584 0.833838 Fe\n0.666527 0.666007 0.666232 Fe\n0.666584 0.666638 0.166759 Fe\n0.019418 0.380564 0.147927 P\n0.313368 0.953108 0.185729 P\n0.351812 0.714296 0.481337 P\n0.646616 0.286974 0.518557 P\n0.686859 0.046217 0.814490 P\n0.981931 0.619360 0.852240 P\n0.044840 0.986251 0.325688 H\n0.286211 0.345384 0.007556 H\n0.379438 0.320313 0.659727 H\n0.620822 0.679072 0.340873 H\n0.713517 0.654541 0.992332 H\n0.955554 0.013136 0.673162 H\n0.082836 0.827547 0.900739 O\n0.041573 0.838259 0.218691 O\n0.137270 0.792033 0.450081 O\n0.197162 0.540395 0.882931 O\n0.295453 0.957377 0.077822 O\n0.036371 0.374643 0.255764 O\n0.367987 0.709117 0.589018 O\n0.252122 0.506434 0.432296 O\n0.048702 0.093884 0.371900 O\n0.291408 0.495620 0.115094 O\n0.286166 0.238268 0.961683 O\n0.589543 0.837255 0.765858 O\n0.529755 0.874686 0.215024 O\n0.378584 0.428122 0.704682 O\n0.624243 0.828690 0.448890 O\n0.374381 0.172221 0.550586 O\n0.620082 0.572596 0.294727 O\n0.470212 0.124396 0.785270 O\n0.413744 0.161584 0.233883 O\n0.714262 0.761247 0.038553 O\n0.709275 0.504270 0.884868 O\n0.952200 0.904165 0.627919 O\n0.744082 0.495448 0.567764 O\n0.630770 0.292371 0.410668 O\n0.965238 0.624511 0.744619 O\n0.704438 0.042099 0.922476 O\n0.803775 0.459655 0.118500 O\n0.861457 0.209064 0.548451 O\n0.958609 0.162103 0.781851 O\n0.918092 0.172320 0.099725 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.125415490956709,
"density_atomic": 0.09830672986135809,
"volume": 549.3011523845433,
"volume_molar": 6.125868257944314,
"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -393.18820881,
"energy_per_atom": -7.281263126111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.71020881,
"band_gap": 1.646,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.525000Z",
"spacegroup": 1
}
]
}