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{
"id": "mp-1204674",
"created_at": "2022-09-04T14:39:06.936934Z",
"structure_string": "Ni18 Te10 Pb12 O60\n1.0\n5.219565 -9.040551 0.000000\n5.219565 9.040551 0.000000\n0.000000 0.000000 13.712753\nNi Te Pb O\n18 10 12 60\ndirect\n0.666667 0.333333 0.111662 Ni\n0.333333 0.666667 0.888338 Ni\n0.333333 0.666667 0.611662 Ni\n0.666667 0.333333 0.388338 Ni\n0.168551 0.337103 0.250000 Ni\n0.662897 0.831449 0.250000 Ni\n0.168551 0.831449 0.250000 Ni\n0.337103 0.168551 0.750000 Ni\n0.831449 0.662897 0.750000 Ni\n0.831449 0.168551 0.750000 Ni\n0.497092 0.994183 0.250000 Ni\n0.005817 0.502908 0.250000 Ni\n0.497092 0.502908 0.250000 Ni\n0.994183 0.497092 0.750000 Ni\n0.502908 0.005817 0.750000 Ni\n0.502908 0.497092 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.666667 0.333333 0.901254 Te\n0.333333 0.666667 0.098746 Te\n0.333333 0.666667 0.401254 Te\n0.666667 0.333333 0.598746 Te\n0.334913 0.167456 0.250000 Te\n0.832544 0.167456 0.250000 Te\n0.832544 0.665087 0.250000 Te\n0.167456 0.334913 0.750000 Te\n0.167456 0.832544 0.750000 Te\n0.665087 0.832544 0.750000 Te\n0.736441 0.736441 0.000000 Pb\n0.263559 0.000000 0.000000 Pb\n0.000000 0.263559 0.000000 Pb\n0.263559 0.263559 0.500000 Pb\n0.736441 0.000000 0.500000 Pb\n0.000000 0.736441 0.500000 Pb\n0.000000 0.612946 0.000000 Pb\n0.387054 0.387054 0.000000 Pb\n0.612946 0.000000 0.000000 Pb\n0.000000 0.387054 0.500000 Pb\n0.612946 0.612946 0.500000 Pb\n0.387054 0.000000 0.500000 Pb\n0.335355 0.327449 0.328125 O\n0.672551 0.007907 0.328125 O\n0.992093 0.664645 0.328125 O\n0.327449 0.335355 0.671875 O\n0.007907 0.672551 0.671875 O\n0.664645 0.992093 0.671875 O\n0.664645 0.672551 0.828125 O\n0.327449 0.992093 0.828125 O\n0.007907 0.335355 0.828125 O\n0.672551 0.664645 0.171875 O\n0.992093 0.327449 0.171875 O\n0.335355 0.007907 0.171875 O\n0.178321 0.167216 0.170928 O\n0.832784 0.011105 0.170928 O\n0.988895 0.821679 0.170928 O\n0.167216 0.178321 0.829072 O\n0.011105 0.832784 0.829072 O\n0.821679 0.988895 0.829072 O\n0.821679 0.832784 0.670928 O\n0.167216 0.988895 0.670928 O\n0.011105 0.178321 0.670928 O\n0.832784 0.821679 0.329072 O\n0.988895 0.167216 0.329072 O\n0.178321 0.011105 0.329072 O\n0.484220 0.156959 0.330659 O\n0.843041 0.327260 0.330659 O\n0.672740 0.515780 0.330659 O\n0.156959 0.484220 0.669341 O\n0.327260 0.843041 0.669341 O\n0.515780 0.672740 0.669341 O\n0.515780 0.843041 0.830659 O\n0.156959 0.672740 0.830659 O\n0.327260 0.484220 0.830659 O\n0.843041 0.515780 0.169341 O\n0.672740 0.156959 0.169341 O\n0.484220 0.327260 0.169341 O\n0.170087 0.500657 0.336696 O\n0.499343 0.669430 0.336696 O\n0.330570 0.829913 0.336696 O\n0.500657 0.170087 0.663304 O\n0.669430 0.499343 0.663304 O\n0.829913 0.330570 0.663304 O\n0.829913 0.499343 0.836696 O\n0.500657 0.330570 0.836696 O\n0.669430 0.170087 0.836696 O\n0.499343 0.829913 0.163304 O\n0.330570 0.500657 0.163304 O\n0.170087 0.669430 0.163304 O\n0.653711 0.473962 0.997380 O\n0.526038 0.179749 0.997380 O\n0.820251 0.346289 0.997380 O\n0.473962 0.653711 0.002620 O\n0.179749 0.526038 0.002620 O\n0.346289 0.820251 0.002620 O\n0.346289 0.526038 0.497380 O\n0.473962 0.820251 0.497380 O\n0.179749 0.653711 0.497380 O\n0.526038 0.346289 0.502620 O\n0.820251 0.473962 0.502620 O\n0.653711 0.179749 0.502620 O\n",
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"elements": [
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"Te",
"Pb",
"O"
],
"chemical_system": "Ni-O-Pb-Te",
"density": 7.41491707868675,
"density_atomic": 0.077270930162675,
"volume": 1294.1477446883907,
"volume_molar": 7.79353988275003,
"formula_full": "Ni18 Te10 Pb12 O60",
"formula_reduced": "Ni9Te5(PbO5)6",
"formula_anonymous": "A5B6C9D30",
"energy": -624.19045403,
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"updated_at": "2021-11-28T01:34:25.208000Z",
"spacegroup": 182
},
{
"id": "mp-1245116",
"created_at": "2022-09-04T14:45:24.328559Z",
"structure_string": "Sn30 O60\n1.0\n11.269817 -0.157150 -0.302109\n-0.160855 10.680249 0.020305\n-0.297937 0.022450 10.547450\nSn O\n30 60\ndirect\n0.846711 0.095646 0.161023 Sn\n0.495190 0.575100 0.950201 Sn\n0.955759 0.824669 0.655578 Sn\n0.486664 0.874464 0.720565 Sn\n0.036131 0.651414 0.899820 Sn\n0.756715 0.545131 0.733849 Sn\n0.413017 0.352989 0.701573 Sn\n0.489101 0.245206 0.096168 Sn\n0.110067 0.591248 0.454955 Sn\n0.457479 0.972878 0.334121 Sn\n0.890110 0.401954 0.027073 Sn\n0.201007 0.599874 0.158793 Sn\n0.283872 0.771999 0.917807 Sn\n0.595455 0.897805 0.058549 Sn\n0.494896 0.554789 0.498583 Sn\n0.222461 0.362834 0.956594 Sn\n0.010491 0.921843 0.006437 Sn\n0.137491 0.297970 0.582495 Sn\n0.913807 0.654820 0.217002 Sn\n0.692846 0.772192 0.476537 Sn\n0.095705 0.149598 0.304166 Sn\n0.286890 0.355136 0.338177 Sn\n0.952565 0.174377 0.837591 Sn\n0.637009 0.563498 0.221234 Sn\n0.288850 0.092477 0.838825 Sn\n0.195004 0.932978 0.530691 Sn\n0.875111 0.091048 0.542407 Sn\n0.579450 0.257856 0.438768 Sn\n0.651363 0.141458 0.818137 Sn\n0.809966 0.429782 0.467748 Sn\n0.809891 0.286958 0.884489 O\n0.155492 0.735166 0.779880 O\n0.389033 0.531635 0.635752 O\n0.533611 0.441592 0.097797 O\n0.885143 0.276673 0.171428 O\n0.527440 0.649153 0.340348 O\n0.260090 0.548067 0.359976 O\n0.044136 0.308247 0.953007 O\n0.547446 0.750887 0.593721 O\n0.461363 0.396448 0.372413 O\n0.323745 0.206361 0.004966 O\n0.878764 0.051467 0.971951 O\n0.615569 0.155175 0.013407 O\n0.087927 0.765885 0.531953 O\n0.316774 0.954994 0.677387 O\n0.887836 0.544256 0.882209 O\n0.365443 0.941434 0.915440 O\n0.103236 0.330182 0.381745 O\n0.093227 0.695364 0.284024 O\n0.116565 0.483719 0.607774 O\n0.264918 0.183373 0.258455 O\n0.302184 0.896927 0.389409 O\n0.040330 0.985162 0.627167 O\n0.860644 0.430027 0.648369 O\n0.789169 0.527949 0.127253 O\n0.615714 0.513798 0.830090 O\n0.924108 0.105051 0.358236 O\n0.137948 0.779008 0.033535 O\n0.939431 0.535875 0.387943 O\n0.677801 0.561257 0.535613 O\n0.384007 0.431311 0.881005 O\n0.758171 0.231122 0.484948 O\n0.017275 0.537968 0.107108 O\n0.518268 0.162568 0.277004 O\n0.451979 0.182323 0.785303 O\n0.682306 0.401799 0.330416 O\n0.599964 0.698595 0.067096 O\n0.609848 0.938452 0.863889 O\n0.449877 0.938849 0.146755 O\n0.435222 0.721437 0.833066 O\n0.106722 0.051982 0.886804 O\n0.727986 0.961628 0.174123 O\n0.817910 0.077850 0.725672 O\n0.029739 0.033619 0.166664 O\n0.986921 0.224074 0.645938 O\n0.833228 0.901603 0.517873 O\n0.177058 0.544432 0.943276 O\n0.815386 0.706650 0.649531 O\n0.160340 0.110418 0.481331 O\n0.568727 0.345881 0.608943 O\n0.945581 0.814007 0.848154 O\n0.223062 0.268356 0.768872 O\n0.256977 0.417967 0.147012 O\n0.352213 0.666118 0.068491 O\n0.309179 0.301381 0.537137 O\n0.763385 0.689356 0.317541 O\n0.498271 0.086755 0.516494 O\n0.905316 0.793079 0.091942 O\n0.573246 0.026969 0.616847 O\n0.613306 0.903670 0.374211 O\n",
"nsites": 90,
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"elements": [
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],
"chemical_system": "O-Sn",
"density": 5.919493884523696,
"density_atomic": 0.0709607376866117,
"volume": 1268.3069953059476,
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"formula_full": "Sn30 O60",
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"updated_at": "2021-11-28T01:37:07.643000Z",
"spacegroup": 1
},
{
"id": "mp-1327669",
"created_at": "2022-09-04T14:47:04.709244Z",
"structure_string": "Mg6 Ta12 Cu6 O42\n1.0\n8.314306 0.000000 0.000000\n0.000000 10.787560 0.000000\n0.000000 1.063286 10.771545\nMg Ta Cu O\n6 12 6 42\ndirect\n0.441031 0.573470 0.870436 Mg\n0.947113 0.750000 0.500000 Mg\n0.441031 0.926530 0.129564 Mg\n0.052887 0.250000 0.500000 Mg\n0.558969 0.426530 0.129564 Mg\n0.558969 0.073470 0.870436 Mg\n0.207818 0.290322 0.826962 Ta\n0.751941 0.373074 0.835343 Ta\n0.248059 0.873074 0.835343 Ta\n0.792182 0.790322 0.826962 Ta\n0.291879 0.972302 0.510094 Ta\n0.751941 0.126926 0.164657 Ta\n0.708121 0.472302 0.510094 Ta\n0.248059 0.626926 0.164657 Ta\n0.291879 0.527698 0.489906 Ta\n0.708121 0.027698 0.489906 Ta\n0.792182 0.709678 0.173038 Ta\n0.207818 0.209678 0.173038 Ta\n0.909137 0.419208 0.210213 Cu\n0.090863 0.580792 0.789787 Cu\n0.413320 0.250000 0.500000 Cu\n0.909137 0.080792 0.789787 Cu\n0.586680 0.750000 0.500000 Cu\n0.090863 0.919208 0.210213 Cu\n0.727427 0.962505 0.794797 O\n0.748820 0.300982 0.154731 O\n0.841963 0.750000 0.000000 O\n0.890070 0.114566 0.508386 O\n0.392121 0.563303 0.057318 O\n0.936056 0.706217 0.727590 O\n0.333814 0.942842 0.684385 O\n0.109930 0.614566 0.508386 O\n0.757666 0.859516 0.547781 O\n0.392121 0.936697 0.942682 O\n0.757666 0.640484 0.452219 O\n0.460144 0.891477 0.437177 O\n0.961914 0.068798 0.157313 O\n0.063944 0.206217 0.727590 O\n0.666186 0.057158 0.315615 O\n0.333814 0.557158 0.315615 O\n0.936056 0.793783 0.272410 O\n0.607879 0.436697 0.942682 O\n0.272573 0.462505 0.794797 O\n0.539856 0.108523 0.562823 O\n0.395590 0.294507 0.181251 O\n0.242334 0.140484 0.452219 O\n0.038086 0.568798 0.157313 O\n0.242334 0.359516 0.547781 O\n0.890070 0.385434 0.491614 O\n0.539856 0.391477 0.437177 O\n0.109930 0.885434 0.491614 O\n0.604410 0.794507 0.181251 O\n0.604410 0.705493 0.818749 O\n0.038086 0.931202 0.842687 O\n0.063944 0.293783 0.272410 O\n0.727427 0.537495 0.205203 O\n0.158037 0.250000 0.000000 O\n0.251180 0.800982 0.154731 O\n0.607879 0.063303 0.057318 O\n0.961914 0.431202 0.842687 O\n0.272573 0.037495 0.205203 O\n0.748820 0.199018 0.845269 O\n0.460144 0.608523 0.562823 O\n0.666186 0.442842 0.684385 O\n0.251180 0.699018 0.845269 O\n0.395590 0.205493 0.818749 O\n",
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"volume": 966.1114486659046,
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"formula_full": "Mg6 Ta12 Cu6 O42",
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"updated_at": "2021-11-28T01:37:51.213000Z",
"spacegroup": 13
},
{
"id": "mp-26095",
"created_at": "2022-09-04T14:41:56.562403Z",
"structure_string": "Li8 Mn4 P16 O48\n1.0\n9.391034 0.000000 0.000000\n0.000000 9.573164 0.000000\n0.000000 0.000000 10.344897\nLi Mn P O\n8 4 16 48\ndirect\n0.099295 0.005969 0.181836 Li\n0.400705 0.005969 0.181836 Li\n0.599295 0.494031 0.681836 Li\n0.900705 0.494031 0.681836 Li\n0.099295 0.505969 0.318164 Li\n0.400705 0.505969 0.318164 Li\n0.599295 0.994031 0.818164 Li\n0.900705 0.994031 0.818164 Li\n0.250000 0.011220 0.800789 Mn\n0.750000 0.488780 0.300789 Mn\n0.250000 0.511220 0.699211 Mn\n0.750000 0.988780 0.199211 Mn\n0.750000 0.198067 0.605467 P\n0.536527 0.209926 0.389440 P\n0.963473 0.209926 0.389440 P\n0.250000 0.228294 0.518294 P\n0.750000 0.271706 0.018294 P\n0.036527 0.290074 0.889440 P\n0.463473 0.290074 0.889440 P\n0.250000 0.301933 0.105467 P\n0.750000 0.698067 0.894533 P\n0.536527 0.709926 0.110560 P\n0.963473 0.709926 0.110560 P\n0.250000 0.728294 0.981706 P\n0.750000 0.771706 0.481706 P\n0.036527 0.790074 0.610560 P\n0.463473 0.790074 0.610560 P\n0.250000 0.801933 0.394533 P\n0.750000 0.100706 0.718853 O\n0.569477 0.115276 0.276906 O\n0.930523 0.115276 0.276906 O\n0.750000 0.114755 0.026386 O\n0.059291 0.134676 0.875432 O\n0.440709 0.134676 0.875432 O\n0.616084 0.152576 0.516801 O\n0.883916 0.152576 0.516801 O\n0.250000 0.147099 0.126985 O\n0.250000 0.142977 0.638198 O\n0.124257 0.175643 0.424410 O\n0.375743 0.175643 0.424410 O\n0.624257 0.324357 0.924410 O\n0.875743 0.324357 0.924410 O\n0.750000 0.357023 0.138198 O\n0.750000 0.352901 0.626985 O\n0.116084 0.347424 0.016801 O\n0.383916 0.347424 0.016801 O\n0.559291 0.365324 0.375432 O\n0.940709 0.365324 0.375432 O\n0.250000 0.385245 0.526386 O\n0.069477 0.384724 0.776906 O\n0.430523 0.384724 0.776906 O\n0.250000 0.399294 0.218853 O\n0.750000 0.600706 0.781147 O\n0.569477 0.615276 0.223094 O\n0.930523 0.615276 0.223094 O\n0.750000 0.614755 0.473614 O\n0.059291 0.634676 0.624568 O\n0.440709 0.634676 0.624568 O\n0.616084 0.652576 0.983199 O\n0.883916 0.652576 0.983199 O\n0.250000 0.647099 0.373015 O\n0.250000 0.642977 0.861802 O\n0.124257 0.675643 0.075590 O\n0.375743 0.675643 0.075590 O\n0.624257 0.824357 0.575590 O\n0.875743 0.824357 0.575590 O\n0.750000 0.857023 0.361802 O\n0.750000 0.852901 0.873015 O\n0.116084 0.847424 0.483199 O\n0.383916 0.847424 0.483199 O\n0.559291 0.865324 0.124568 O\n0.940709 0.865324 0.124568 O\n0.250000 0.885245 0.973614 O\n0.069477 0.884724 0.723094 O\n0.430523 0.884724 0.723094 O\n0.250000 0.899294 0.281147 O\n",
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"volume": 930.0259846901666,
"volume_molar": 7.369404460870774,
"formula_full": "Li8 Mn4 P16 O48",
"formula_reduced": "Li2Mn(PO3)4",
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"energy": -577.14331841,
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"updated_at": "2021-11-28T01:35:30.364000Z",
"spacegroup": 62
},
{
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