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{
"id": "mp-28745",
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"structure_string": "Nb8 Te24 I4\n1.0\n14.285499 0.000000 0.000000\n0.000000 9.383068 0.000000\n0.000000 3.819458 9.050882\nNb Te I\n8 24 4\ndirect\n0.992033 0.824559 0.629667 Nb\n0.492033 0.175441 0.870333 Nb\n0.007967 0.175441 0.370333 Nb\n0.507967 0.824559 0.129667 Nb\n0.975459 0.475781 0.869213 Nb\n0.475459 0.524219 0.630787 Nb\n0.024541 0.524219 0.130787 Nb\n0.524541 0.475781 0.369213 Nb\n0.903393 0.757025 0.910571 Te\n0.403393 0.242975 0.589429 Te\n0.096607 0.242975 0.089429 Te\n0.596607 0.757025 0.410571 Te\n0.816383 0.626200 0.729195 Te\n0.316383 0.373800 0.770805 Te\n0.183617 0.373800 0.270805 Te\n0.683617 0.626200 0.229195 Te\n0.841384 0.044646 0.527776 Te\n0.341384 0.955354 0.972224 Te\n0.158616 0.955354 0.472224 Te\n0.658616 0.044646 0.027776 Te\n0.916555 0.916617 0.338913 Te\n0.416555 0.083383 0.161087 Te\n0.083445 0.083383 0.661087 Te\n0.583445 0.916617 0.838913 Te\n0.063250 0.546120 0.590679 Te\n0.563250 0.453880 0.909321 Te\n0.936750 0.453880 0.409321 Te\n0.436750 0.546120 0.090679 Te\n0.134658 0.650281 0.856281 Te\n0.634658 0.349719 0.643719 Te\n0.865342 0.349719 0.143719 Te\n0.365342 0.650281 0.356281 Te\n0.920495 0.188304 0.848520 I\n0.420495 0.811696 0.651480 I\n0.079505 0.811696 0.151480 I\n0.579505 0.188304 0.348520 I\n",
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{
"id": "mp-863021",
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"structure_string": "Ba2 Sc2 O5\n1.0\n4.186563 0.000000 0.000000\n0.000000 4.186563 0.000000\n0.000000 0.000000 8.307154\nBa Sc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.261341 Sc\n0.500000 0.500000 0.738659 Sc\n0.500000 0.000000 0.220696 O\n0.500000 0.000000 0.779304 O\n0.000000 0.500000 0.220696 O\n0.000000 0.500000 0.779304 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"density": 5.070078885554129,
"density_atomic": 0.061812311708943336,
"volume": 145.60206132361543,
"volume_molar": 9.742623424855157,
"formula_full": "Ba2 Sc2 O5",
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"formula_anonymous": "A2B2C5",
"energy": -72.56528121000001,
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"spacegroup": 123
},
{
"id": "mp-1186242",
"created_at": "2022-09-04T14:40:23.548450Z",
"structure_string": "Nd2 Hg1 Pb1\n1.0\n0.000000 3.883310 3.883310\n3.883310 0.000000 3.883310\n3.883310 3.883310 0.000000\nNd Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 117.12137951453737,
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"spacegroup": 225
},
{
"id": "mp-532160",
"created_at": "2022-09-04T14:40:23.540662Z",
"structure_string": "Ca56 Mn4 P44\n1.0\n-7.659125 7.665348 10.234634\n7.659125 -7.665348 10.234634\n7.659125 7.665348 -10.234634\nCa Mn P\n56 4 44\ndirect\n0.500000 0.351783 0.851783 Ca\n0.645467 0.623438 0.114669 Ca\n0.877923 0.840483 0.379207 Ca\n0.585738 0.500770 0.771470 Ca\n0.729358 0.372626 0.096564 Ca\n0.461275 0.340483 0.462560 Ca\n0.366773 0.268456 0.147657 Ca\n0.867135 0.723407 0.096760 Ca\n0.695666 0.274391 0.779345 Ca\n0.144547 0.995654 0.647852 Ca\n0.969992 0.493317 0.114550 Ca\n0.120799 0.768456 0.401683 Ca\n0.855453 0.503305 0.851107 Ca\n0.414262 0.185732 0.915032 Ca\n0.774104 0.498692 0.583819 Ca\n0.304334 0.083679 0.578725 Ca\n0.997760 0.729762 0.910388 Ca\n0.232033 0.133479 0.352095 Ca\n0.879201 0.280884 0.647657 Ca\n0.781384 0.633479 0.401446 Ca\n0.002240 0.912628 0.732002 Ca\n0.159262 0.038195 0.038499 Ca\n0.270700 0.685732 0.271470 Ca\n0.122077 0.501285 0.962560 Ca\n0.000000 0.647984 0.647984 Ca\n0.491231 0.969203 0.614669 Ca\n0.276062 0.872626 0.143268 Ca\n0.000303 0.379236 0.538499 Ca\n0.508769 0.123438 0.477971 Ca\n0.218616 0.620062 0.852095 Ca\n0.999697 0.538195 0.378933 Ca\n0.500000 0.851783 0.351783 Ca\n0.378767 0.993317 0.023325 Ca\n0.225896 0.809716 0.724589 Ca\n0.354533 0.469203 0.977971 Ca\n0.504954 0.583679 0.279345 Ca\n0.723938 0.867205 0.596564 Ca\n0.626647 0.223407 0.356272 Ca\n0.270642 0.367205 0.643268 Ca\n0.495046 0.774391 0.078725 Ca\n0.180626 0.412628 0.410388 Ca\n0.729300 0.000770 0.415032 Ca\n0.085127 0.309716 0.083819 Ca\n0.652198 0.003305 0.147852 Ca\n0.373353 0.729625 0.596760 Ca\n0.538725 0.001285 0.879207 Ca\n0.347802 0.495654 0.351107 Ca\n0.819374 0.229762 0.232002 Ca\n0.633227 0.780884 0.901683 Ca\n0.132865 0.229625 0.856272 Ca\n0.030008 0.144559 0.523325 Ca\n0.767967 0.120062 0.901446 Ca\n0.914873 0.998692 0.224589 Ca\n0.621233 0.644559 0.614550 Ca\n0.840738 0.879236 0.878933 Ca\n0.000000 0.147984 0.147984 Ca\n0.625696 0.373990 0.249666 Mn\n0.124324 0.873990 0.248294 Mn\n0.875676 0.123970 0.749666 Mn\n0.374304 0.623970 0.748294 Mn\n0.553592 0.432423 0.111604 P\n0.426039 0.269575 0.603913 P\n0.746312 0.496248 0.991877 P\n0.855363 0.605689 0.210917 P\n0.768952 0.668833 0.845684 P\n0.557642 0.443136 0.378875 P\n0.064261 0.943136 0.385494 P\n0.253688 0.245565 0.749936 P\n0.678192 0.335161 0.607307 P\n0.053759 0.942097 0.120116 P\n0.831715 0.728639 0.654349 P\n0.321808 0.929115 0.656969 P\n0.058698 0.678407 0.109015 P\n0.935739 0.321233 0.878875 P\n0.987938 0.513438 0.750312 P\n0.821980 0.442097 0.388338 P\n0.320819 0.932423 0.378831 P\n0.573961 0.177874 0.843536 P\n0.168285 0.822634 0.896923 P\n0.272146 0.429115 0.107307 P\n0.012062 0.762373 0.525500 P\n0.495629 0.745565 0.491877 P\n0.394773 0.105689 0.250326 P\n0.231048 0.076733 0.899881 P\n0.144637 0.355554 0.750326 P\n0.334338 0.677874 0.103913 P\n0.925711 0.322634 0.154349 P\n0.178020 0.566357 0.620116 P\n0.679181 0.058012 0.611604 P\n0.504371 0.996248 0.249936 P\n0.569392 0.178407 0.119709 P\n0.442358 0.821233 0.885494 P\n0.176852 0.576733 0.345684 P\n0.665662 0.769575 0.343536 P\n0.446408 0.558012 0.878831 P\n0.823148 0.168833 0.399881 P\n0.236873 0.262373 0.250312 P\n0.430608 0.550317 0.609015 P\n0.941302 0.050317 0.619709 P\n0.727854 0.835161 0.156969 P\n0.763127 0.013438 0.025500 P\n0.605227 0.855554 0.710917 P\n0.074289 0.228639 0.396923 P\n0.946241 0.066357 0.888338 P\n",
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"volume": 2403.495655777625,
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"formula_full": "Ca56 Mn4 P44",
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"formula_anonymous": "AB11C14",
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{
"id": "mp-1210526",
"created_at": "2022-09-04T14:40:23.533105Z",
"structure_string": "Na4 Ho2 Nb10 O30\n1.0\n12.650702 0.000000 0.000000\n0.000000 12.650702 0.000000\n0.000000 0.000000 3.936604\nNa Ho Nb O\n4 2 10 30\ndirect\n0.673106 0.173106 0.500000 Na\n0.326894 0.826894 0.500000 Na\n0.173106 0.326894 0.500000 Na\n0.826894 0.673106 0.500000 Na\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.211912 0.078363 0.000000 Nb\n0.788088 0.921637 0.000000 Nb\n0.078363 0.788088 0.000000 Nb\n0.711912 0.421637 0.000000 Nb\n0.921637 0.211912 0.000000 Nb\n0.288088 0.578363 0.000000 Nb\n0.578363 0.711912 0.000000 Nb\n0.421637 0.288088 0.000000 Nb\n0.186705 0.081521 0.500000 O\n0.813295 0.918479 0.500000 O\n0.081521 0.813295 0.500000 O\n0.686705 0.418479 0.500000 O\n0.918479 0.186705 0.500000 O\n0.313295 0.581521 0.500000 O\n0.581521 0.686705 0.500000 O\n0.418479 0.313295 0.500000 O\n0.224788 0.724788 0.000000 O\n0.775212 0.275212 0.000000 O\n0.724788 0.775212 0.000000 O\n0.275212 0.224788 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.055917 0.129905 0.000000 O\n0.944083 0.870095 0.000000 O\n0.129905 0.944083 0.000000 O\n0.555917 0.370095 0.000000 O\n0.870095 0.055917 0.000000 O\n0.444083 0.629905 0.000000 O\n0.629905 0.555917 0.000000 O\n0.370095 0.444083 0.000000 O\n0.340751 0.997631 0.000000 O\n0.659249 0.002369 0.000000 O\n0.997631 0.659249 0.000000 O\n0.840751 0.502369 0.000000 O\n0.002369 0.340751 0.000000 O\n0.159249 0.497631 0.000000 O\n0.497631 0.840751 0.000000 O\n0.502369 0.159249 0.000000 O\n",
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{
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{
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"structure_string": "Tl4 Br12\n1.0\n6.816239 0.000000 0.000000\n0.000000 10.924777 0.000000\n0.000000 0.000000 13.827353\nTl Br\n4 12\ndirect\n0.667912 0.250000 0.748424 Tl\n0.832088 0.250000 0.248424 Tl\n0.332088 0.750000 0.251576 Tl\n0.167912 0.750000 0.751576 Tl\n0.830515 0.250000 0.583227 Br\n0.669485 0.250000 0.083227 Br\n0.169485 0.750000 0.416773 Br\n0.330515 0.750000 0.916773 Br\n0.576302 0.445417 0.837665 Br\n0.923698 0.054583 0.337665 Br\n0.423698 0.945417 0.162335 Br\n0.076302 0.554583 0.662335 Br\n0.423698 0.554583 0.162335 Br\n0.076302 0.945417 0.662335 Br\n0.576302 0.054583 0.837665 Br\n0.923698 0.445417 0.337665 Br\n",
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{
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{
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"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n-6.490541 0.000000 0.000000\n0.066256 8.536936 0.000000\n-0.006675 -0.898355 -9.917559\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.743337 0.896414 0.389766 Li\n0.745751 0.903765 0.879349 Li\n0.513968 0.724018 0.131982 Li\n0.986546 0.725529 0.611732 Li\n0.515354 0.724336 0.612483 Li\n0.253153 0.653755 0.399898 Li\n0.472503 0.280846 0.377100 Li\n0.028553 0.280768 0.376718 Li\n0.475544 0.274982 0.872276 Li\n0.021276 0.273437 0.873730 Li\n0.250796 0.097988 0.118521 Li\n0.251021 0.098520 0.614272 Li\n0.001771 0.733470 0.140184 Fe\n0.253355 0.662004 0.885769 Fe\n0.749551 0.335303 0.105774 Fe\n0.750423 0.334115 0.604808 Fe\n0.750628 0.590995 0.361569 P\n0.748671 0.588009 0.860792 P\n0.250088 0.409960 0.141930 P\n0.249878 0.413980 0.640933 P\n0.243949 0.962885 0.350274 C\n0.248451 0.964961 0.851203 C\n0.750863 0.036546 0.150637 C\n0.750135 0.035641 0.649928 C\n0.250094 0.929002 0.472213 O\n0.752477 0.890631 0.184037 O\n0.246816 0.931146 0.975687 O\n0.236165 0.849622 0.250479 O\n0.750741 0.890084 0.678338 O\n0.250460 0.849468 0.756057 O\n0.941263 0.691164 0.408225 O\n0.561047 0.689424 0.408919 O\n0.937322 0.688819 0.920326 O\n0.564379 0.691415 0.915370 O\n0.250797 0.576303 0.088175 O\n0.755331 0.571770 0.200677 O\n0.250448 0.579597 0.593630 O\n0.754291 0.573261 0.704203 O\n0.251049 0.427506 0.296859 O\n0.750226 0.423246 0.409154 O\n0.248236 0.425824 0.799235 O\n0.747294 0.422099 0.909860 O\n0.062756 0.309137 0.085462 O\n0.436923 0.311998 0.083525 O\n0.436187 0.310950 0.588190 O\n0.063588 0.310368 0.586771 O\n0.748954 0.150655 0.245188 O\n0.249635 0.107945 0.318308 O\n0.749718 0.149193 0.747206 O\n0.749759 0.066335 0.026189 O\n0.249123 0.108829 0.819571 O\n0.749359 0.071980 0.526522 O\n",
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"formula_full": "Li12 Fe4 P4 C4 O28",
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{
"id": "mp-567407",
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"structure_string": "Dy20 C8 Br36\n1.0\n16.596801 0.000000 0.000000\n0.000000 10.177365 0.000000\n0.000000 7.092321 11.503354\nDy C Br\n20 8 36\ndirect\n0.539795 0.660744 0.965710 Dy\n0.442171 0.857305 0.688138 Dy\n0.185239 0.714032 0.444210 Dy\n0.555058 0.507706 0.737697 Dy\n0.838311 0.486858 0.720885 Dy\n0.314761 0.714032 0.944210 Dy\n0.960205 0.660744 0.465710 Dy\n0.944942 0.507706 0.237697 Dy\n0.661689 0.486858 0.220885 Dy\n0.057829 0.857305 0.188138 Dy\n0.444942 0.492294 0.262303 Dy\n0.460205 0.339256 0.034290 Dy\n0.039795 0.339256 0.534290 Dy\n0.942171 0.142695 0.811862 Dy\n0.814761 0.285968 0.555790 Dy\n0.557829 0.142695 0.311862 Dy\n0.161689 0.513142 0.279115 Dy\n0.338311 0.513142 0.779115 Dy\n0.685239 0.285968 0.055790 Dy\n0.055058 0.492294 0.762303 Dy\n0.030417 0.572962 0.330960 C\n0.469583 0.572962 0.830960 C\n0.969583 0.427038 0.669040 C\n0.530417 0.427038 0.169040 C\n0.912147 0.371566 0.619750 C\n0.412147 0.628434 0.880250 C\n0.587853 0.371566 0.119750 C\n0.087853 0.628434 0.380250 C\n0.067951 0.797991 0.558136 Br\n0.193865 0.598829 0.858075 Br\n0.178137 0.004543 0.247528 Br\n0.931857 0.589519 0.845195 Br\n0.568143 0.589519 0.345195 Br\n0.567951 0.202009 0.941864 Br\n0.327597 0.220296 0.967878 Br\n0.817733 0.197579 0.936960 Br\n0.198804 0.422144 0.670272 Br\n0.063153 0.036577 0.735188 Br\n0.057179 0.182023 0.958241 Br\n0.557179 0.817977 0.541759 Br\n0.317733 0.802421 0.563040 Br\n0.698804 0.577856 0.829728 Br\n0.821863 0.995457 0.752472 Br\n0.172403 0.220296 0.467878 Br\n0.678137 0.995457 0.252472 Br\n0.827597 0.779704 0.532122 Br\n0.932049 0.202009 0.441864 Br\n0.563153 0.963423 0.764812 Br\n0.068143 0.410481 0.154805 Br\n0.306135 0.598829 0.358075 Br\n0.301196 0.422144 0.170272 Br\n0.801196 0.577856 0.329728 Br\n0.432049 0.797991 0.058136 Br\n0.936847 0.963423 0.264812 Br\n0.436847 0.036577 0.235188 Br\n0.806135 0.401171 0.141925 Br\n0.321863 0.004543 0.747528 Br\n0.442821 0.182023 0.458241 Br\n0.182267 0.802421 0.063040 Br\n0.682267 0.197579 0.436960 Br\n0.693865 0.401171 0.641925 Br\n0.942821 0.817977 0.041759 Br\n0.672403 0.779704 0.032122 Br\n0.431857 0.410481 0.654805 Br\n",
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{
"id": "mp-849670",
"created_at": "2022-09-04T14:40:23.513826Z",
"structure_string": "Na16 Ni2 O12\n1.0\n3.162730 -5.478009 0.000000\n3.162730 5.478009 0.000000\n0.000000 0.000000 12.819845\nNa Ni O\n16 2 12\ndirect\n0.000000 0.709589 0.772060 Na\n0.000000 0.617843 0.119842 Na\n0.000000 0.382157 0.619842 Na\n0.000000 0.290411 0.272060 Na\n0.333333 0.666667 0.415509 Na\n0.333333 0.666667 0.915509 Na\n0.290411 0.290411 0.772060 Na\n0.382157 0.382157 0.119842 Na\n0.617843 0.617843 0.619842 Na\n0.290411 0.000000 0.272060 Na\n0.709589 0.709589 0.272060 Na\n0.382157 0.000000 0.619842 Na\n0.666667 0.333333 0.915509 Na\n0.666667 0.333333 0.415509 Na\n0.617843 0.000000 0.119842 Na\n0.709589 0.000000 0.772060 Na\n0.000000 0.000000 0.995378 Ni\n0.000000 0.000000 0.495378 Ni\n0.000000 0.719661 0.950902 O\n0.000000 0.280339 0.450902 O\n0.333333 0.666667 0.220781 O\n0.000000 0.000000 0.148698 O\n0.000000 0.000000 0.648698 O\n0.333333 0.666667 0.720781 O\n0.280339 0.280339 0.950902 O\n0.280339 0.000000 0.450902 O\n0.719661 0.719661 0.450902 O\n0.666667 0.333333 0.720781 O\n0.666667 0.333333 0.220781 O\n0.719661 0.000000 0.950902 O\n",
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]
}