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{
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{
"id": "mp-753355",
"created_at": "2022-09-04T14:48:17.512872Z",
"structure_string": "Ce5 Y2 O13\n1.0\n22.327205 -1.915455 0.000000\n22.327205 1.915455 0.000000\n22.162878 0.000000 3.313593\nCe Y O\n5 2 13\ndirect\n0.572089 0.572089 0.572089 Ce\n0.857756 0.857756 0.857756 Ce\n0.143453 0.143453 0.143453 Ce\n0.429135 0.429135 0.429135 Ce\n0.715031 0.715031 0.715031 Ce\n0.001066 0.001066 0.001066 Y\n0.283736 0.283736 0.283736 Y\n0.607043 0.607043 0.607043 O\n0.969216 0.969216 0.969216 O\n0.892501 0.892501 0.892501 O\n0.535478 0.535478 0.535478 O\n0.249696 0.249696 0.249696 O\n0.178236 0.178236 0.178236 O\n0.821167 0.821167 0.821167 O\n0.749593 0.749593 0.749593 O\n0.106850 0.106850 0.106850 O\n0.463923 0.463923 0.463923 O\n0.035981 0.035981 0.035981 O\n0.392807 0.392807 0.392807 O\n0.673808 0.673808 0.673808 O\n",
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{
"id": "mp-997028",
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"structure_string": "Ag2 O4 F2\n1.0\n3.537258 -4.021607 0.000000\n3.537258 4.021607 0.000000\n0.000000 0.000000 4.408600\nAg O F\n2 4 2\ndirect\n0.281752 0.281752 0.000000 Ag\n0.718248 0.718248 0.500000 Ag\n0.968767 0.207950 0.711486 O\n0.031233 0.792050 0.211486 O\n0.792050 0.031233 0.788514 O\n0.207950 0.968767 0.288514 O\n0.621976 0.378024 0.250000 F\n0.378024 0.621976 0.750000 F\n",
"nsites": 8,
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"formula_full": "Ag2 O4 F2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:51.205000Z",
"spacegroup": 20
},
{
"id": "mp-1245203",
"created_at": "2022-09-04T14:48:17.528635Z",
"structure_string": "Sn30 O60\n1.0\n11.129205 -0.698663 0.250270\n-0.717352 10.955964 0.170645\n0.255401 0.158908 10.839975\nSn O\n30 60\ndirect\n0.960071 0.171242 0.173580 Sn\n0.391800 0.491690 0.891148 Sn\n0.933478 0.812808 0.724105 Sn\n0.432039 0.831905 0.729167 Sn\n0.023243 0.556639 0.829505 Sn\n0.717198 0.525022 0.621507 Sn\n0.417110 0.262141 0.710320 Sn\n0.682416 0.365844 0.198498 Sn\n0.028806 0.576069 0.502332 Sn\n0.545158 0.065388 0.205989 Sn\n0.813984 0.609986 0.027715 Sn\n0.337649 0.709340 0.272301 Sn\n0.248846 0.716588 0.998270 Sn\n0.562594 0.794565 0.017468 Sn\n0.414686 0.564933 0.570140 Sn\n0.215771 0.223698 0.973524 Sn\n0.990768 0.926642 0.035544 Sn\n0.150607 0.305162 0.672258 Sn\n0.889334 0.810725 0.295764 Sn\n0.709732 0.838256 0.529524 Sn\n0.241816 0.967663 0.217672 Sn\n0.273501 0.402453 0.224355 Sn\n0.911794 0.114878 0.808012 Sn\n0.599500 0.603900 0.305570 Sn\n0.214771 0.003822 0.766226 Sn\n0.226662 0.842622 0.509695 Sn\n0.012616 0.049100 0.489606 Sn\n0.628366 0.196618 0.507436 Sn\n0.687945 0.344434 0.859402 Sn\n0.887607 0.319281 0.419808 Sn\n0.709961 0.432690 0.017963 O\n0.199030 0.578252 0.885175 O\n0.330078 0.709204 0.624034 O\n0.526931 0.441089 0.241636 O\n0.861810 0.304338 0.226419 O\n0.599775 0.589028 0.505298 O\n0.189626 0.675626 0.434758 O\n0.906869 0.082626 0.004551 O\n0.550413 0.866610 0.578454 O\n0.412518 0.594158 0.385838 O\n0.323805 0.124110 0.868421 O\n0.838996 0.958623 0.724154 O\n0.504844 0.341080 0.864188 O\n0.033223 0.671986 0.666900 O\n0.326358 0.945247 0.630938 O\n0.953071 0.507589 0.998623 O\n0.272858 0.846245 0.850323 O\n0.059557 0.413248 0.432748 O\n0.953042 0.714206 0.422522 O\n0.055311 0.445044 0.686222 O\n0.113959 0.278705 0.117053 O\n0.343614 0.872848 0.354910 O\n0.081572 0.917900 0.617522 O\n0.617656 0.352977 0.644325 O\n0.761159 0.559093 0.217814 O\n0.794203 0.495231 0.782399 O\n0.002324 0.182277 0.360362 O\n0.155016 0.041841 0.071179 O\n0.855693 0.481681 0.514587 O\n0.693481 0.341311 0.388837 O\n0.278943 0.354284 0.810722 O\n0.801383 0.182383 0.532100 O\n0.102598 0.805681 0.209439 O\n0.628238 0.211737 0.115674 O\n0.246925 0.162466 0.643349 O\n0.675605 0.681649 0.960290 O\n0.513133 0.712740 0.193092 O\n0.545812 0.883853 0.854800 O\n0.334207 0.839640 0.117307 O\n0.417103 0.662443 0.961590 O\n0.042134 0.953744 0.848918 O\n0.618386 0.947379 0.103905 O\n0.768138 0.201834 0.823165 O\n0.949576 0.984301 0.215481 O\n0.006392 0.170445 0.627372 O\n0.865065 0.931555 0.452362 O\n0.330887 0.374226 0.039625 O\n0.780720 0.718847 0.642162 O\n0.149826 0.976198 0.392991 O\n0.488531 0.569533 0.738005 O\n0.937972 0.716168 0.883325 O\n0.077864 0.216221 0.844563 O\n0.245001 0.590363 0.163029 O\n0.089998 0.777845 0.077293 O\n0.336330 0.387317 0.580195 O\n0.707752 0.771197 0.354040 O\n0.374127 0.106110 0.205256 O\n0.860199 0.785702 0.111670 O\n0.498592 0.132160 0.631622 O\n0.601771 0.068601 0.376707 O\n",
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"elements": [
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"chemical_system": "O-Sn",
"density": 5.708276184701534,
"density_atomic": 0.06842873679527943,
"volume": 1315.2369050630884,
"volume_molar": 8.800601972262971,
"formula_full": "Sn30 O60",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -548.4229540399999,
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"updated_at": "2021-11-28T01:38:58.120000Z",
"spacegroup": 1
},
{
"id": "mp-542189",
"created_at": "2022-09-04T14:48:17.634630Z",
"structure_string": "Fe4 Mo8 S16\n1.0\n6.190053 -0.000710 1.711349\n3.024026 5.938763 1.109482\n0.016063 0.015262 11.962079\nFe Mo S\n4 8 16\ndirect\n0.299478 0.194268 0.950965 Fe\n0.553074 0.694053 0.450928 Fe\n0.054915 0.685319 0.451082 Fe\n0.810289 0.186105 0.951171 Fe\n0.661563 0.241977 0.211463 Mo\n0.886823 0.743117 0.710024 Mo\n0.703094 0.636906 0.192444 Mo\n0.470060 0.137548 0.690780 Mo\n0.225514 0.629312 0.191145 Mo\n0.952197 0.131199 0.689916 Mo\n0.135328 0.247382 0.212092 Mo\n0.403073 0.749185 0.710747 Mo\n0.596983 0.512666 0.051342 S\n0.840290 0.013210 0.549674 S\n0.765735 0.366217 0.352732 S\n0.515662 0.866911 0.851100 S\n0.797485 0.847500 0.314020 S\n0.041982 0.348280 0.811970 S\n0.564031 0.031905 0.089865 S\n0.315510 0.532166 0.587840 S\n0.288894 0.851336 0.316616 S\n0.542499 0.352491 0.815559 S\n0.072518 0.025998 0.087093 S\n0.814145 0.527335 0.585770 S\n0.086001 0.522258 0.055434 S\n0.335572 0.024075 0.554528 S\n0.276675 0.354462 0.347353 S\n0.020610 0.856624 0.846545 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.681251308086234,
"density_atomic": 0.06369750537238711,
"volume": 439.5776543572146,
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"formula_full": "Fe4 Mo8 S16",
"formula_reduced": "Fe(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -211.74757008,
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"updated_at": "2021-11-28T01:38:55.866000Z",
"spacegroup": 9
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{
"id": "mp-1182540",
"created_at": "2022-09-04T14:48:17.481044Z",
"structure_string": "Ba4 Mo12 O40\n1.0\n14.786794 0.000000 -2.816767\n0.000000 7.702575 0.000000\n-0.031753 0.000000 7.225654\nBa Mo O\n4 12 40\ndirect\n0.933720 0.248925 0.115961 Ba\n0.066280 0.748925 0.884039 Ba\n0.431414 0.004642 0.604858 Ba\n0.568585 0.504642 0.395142 Ba\n0.349247 0.747887 0.063115 Mo\n0.650753 0.247887 0.936885 Mo\n0.617010 0.736891 0.940937 Mo\n0.382990 0.236891 0.059063 Mo\n0.147285 0.009173 0.434650 Mo\n0.852715 0.509173 0.565350 Mo\n0.883793 0.020829 0.554831 Mo\n0.116207 0.520829 0.445169 Mo\n0.834743 0.748242 0.184330 Mo\n0.165257 0.248242 0.815670 Mo\n0.333588 0.504493 0.687697 Mo\n0.666412 0.004493 0.312303 Mo\n0.630750 0.494496 0.974465 O\n0.369250 0.994496 0.025535 O\n0.362030 0.499520 0.996452 O\n0.637970 0.999520 0.003548 O\n0.508242 0.749026 0.001308 O\n0.491758 0.249026 0.998692 O\n0.588492 0.231430 0.703552 O\n0.411508 0.731430 0.296448 O\n0.763084 0.253168 0.912925 O\n0.236916 0.753168 0.087075 O\n0.666640 0.240505 0.231646 O\n0.333360 0.740505 0.768354 O\n0.591836 0.763918 0.694728 O\n0.408164 0.263918 0.305272 O\n0.679490 0.763086 0.246439 O\n0.320510 0.263086 0.753561 O\n0.759276 0.741478 0.955938 O\n0.240724 0.241478 0.044062 O\n0.870150 0.261643 0.518453 O\n0.129850 0.761643 0.481547 O\n0.866111 0.754771 0.499011 O\n0.133889 0.254771 0.500989 O\n0.991933 0.009296 0.489161 O\n0.008067 0.509296 0.510839 O\n0.913039 0.514116 0.800495 O\n0.086961 0.014116 0.199505 O\n0.740034 0.505342 0.587140 O\n0.259966 0.005342 0.412860 O\n0.835904 0.514476 0.267203 O\n0.164097 0.014476 0.732797 O\n0.088482 0.494409 0.199447 O\n0.911518 0.994409 0.800553 O\n0.178807 0.489136 0.747452 O\n0.821193 0.989136 0.252548 O\n0.257896 0.513750 0.458699 O\n0.742104 0.013750 0.541301 O\n0.940437 0.759283 0.122673 O\n0.059563 0.259283 0.877327 O\n0.559131 0.995070 0.367189 O\n0.440869 0.495071 0.632811 O\n",
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"formula_full": "Ba4 Mo12 O40",
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{
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"created_at": "2022-09-04T14:48:17.491171Z",
"structure_string": "Zn2 W3 O8\n1.0\n2.955514 5.765287 0.000000\n-2.955514 5.765287 0.000000\n0.000000 1.671658 4.716180\nZn W O\n2 3 8\ndirect\n0.312990 0.312990 0.137861 Zn\n0.687010 0.687010 0.862139 Zn\n0.000000 0.000000 0.000000 W\n0.228531 0.771469 0.500000 W\n0.771469 0.228531 0.500000 W\n0.597324 0.597324 0.276781 O\n0.402676 0.402676 0.723219 O\n0.132449 0.132449 0.235304 O\n0.867551 0.867551 0.764696 O\n0.646563 0.134439 0.261512 O\n0.134439 0.646563 0.261512 O\n0.865561 0.353437 0.738488 O\n0.353437 0.865561 0.738488 O\n",
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"density": 8.372177159980708,
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"volume": 160.72162710494905,
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"formula_full": "Zn2 W3 O8",
"formula_reduced": "Zn2W3O8",
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"energy": -102.71462448,
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"spacegroup": 12
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{
"id": "mp-1028316",
"created_at": "2022-09-04T14:48:17.496147Z",
"structure_string": "Rb1 Mg14 V1\n1.0\n6.488168 -0.049907 0.000000\n-3.287305 5.693778 0.000000\n0.000000 0.000000 10.611186\nRb Mg V\n1 14 1\ndirect\n0.165958 0.832978 0.125000 Rb\n0.165619 0.332809 0.625000 Mg\n0.167805 0.833902 0.625000 Mg\n0.665045 0.334662 0.125000 Mg\n0.666534 0.331544 0.625000 Mg\n0.665045 0.830382 0.125000 Mg\n0.666534 0.834989 0.625000 Mg\n0.335310 0.180183 0.385014 Mg\n0.335310 0.180183 0.864986 Mg\n0.335310 0.655128 0.385014 Mg\n0.335310 0.655128 0.864986 Mg\n0.838406 0.169204 0.367335 Mg\n0.838406 0.169204 0.882665 Mg\n0.821588 0.660794 0.391257 Mg\n0.821588 0.660794 0.858743 Mg\n0.176234 0.338116 0.125000 V\n",
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"volume": 390.2595642410361,
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"spacegroup": 38
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{
"id": "mp-1216787",
"created_at": "2022-09-04T14:48:17.555543Z",
"structure_string": "Ti1 Nb2 Zn1 O8\n1.0\n5.802093 0.000000 0.000000\n0.000000 4.741418 0.000000\n0.000000 0.130208 5.031026\nTi Nb Zn O\n1 2 1 8\ndirect\n0.167975 0.500000 0.500000 Ti\n0.811794 0.500000 0.000000 Nb\n0.316505 0.000000 0.000000 Nb\n0.691047 0.000000 0.500000 Zn\n0.900026 0.291032 0.683308 O\n0.612101 0.225561 0.157400 O\n0.612101 0.774439 0.842600 O\n0.900026 0.708968 0.316692 O\n0.122227 0.735299 0.820688 O\n0.371985 0.758744 0.323057 O\n0.371985 0.241256 0.676943 O\n0.122227 0.264701 0.179312 O\n",
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"formula_full": "Ti1 Nb2 Zn1 O8",
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{
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