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{
"id": "mp-1196142",
"created_at": "2022-09-04T14:47:28.018211Z",
"structure_string": "Te8 N4 O24\n1.0\n5.366806 0.000000 0.000000\n0.000000 7.132323 0.000000\n0.000000 0.000000 14.816295\nTe N O\n8 4 24\ndirect\n0.250000 0.193360 0.629109 Te\n0.250000 0.693360 0.870891 Te\n0.750000 0.806640 0.370891 Te\n0.750000 0.306640 0.129109 Te\n0.250000 0.559832 0.247362 Te\n0.250000 0.059832 0.252638 Te\n0.750000 0.440168 0.752638 Te\n0.750000 0.940168 0.747362 Te\n0.250000 0.188862 0.960809 N\n0.250000 0.688862 0.539191 N\n0.750000 0.811138 0.039191 N\n0.750000 0.311138 0.460809 N\n0.250000 0.704218 0.991623 O\n0.250000 0.204218 0.508377 O\n0.750000 0.295782 0.008377 O\n0.750000 0.795782 0.491623 O\n0.250000 0.811543 0.195597 O\n0.250000 0.311543 0.304403 O\n0.750000 0.188457 0.804403 O\n0.750000 0.688457 0.695597 O\n0.004503 0.497129 0.843082 O\n0.495497 0.997129 0.656918 O\n0.504503 0.502871 0.156918 O\n0.995497 0.002871 0.343082 O\n0.995497 0.502871 0.156918 O\n0.504503 0.002871 0.343082 O\n0.495497 0.497129 0.843082 O\n0.004503 0.997129 0.656918 O\n0.006549 0.886305 0.837266 O\n0.493451 0.386305 0.662734 O\n0.506549 0.113695 0.162734 O\n0.993451 0.613695 0.337266 O\n0.993451 0.113695 0.162734 O\n0.506549 0.613695 0.337266 O\n0.493451 0.886305 0.837266 O\n0.006549 0.386305 0.662734 O\n",
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{
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"created_at": "2022-09-04T14:47:28.029602Z",
"structure_string": "Ca2 Mn8 O18\n1.0\n8.546989 0.000000 0.000000\n0.000000 8.546989 0.000000\n0.000000 0.000000 5.111654\nCa Mn O\n2 8 18\ndirect\n0.000000 0.500000 0.875675 Ca\n0.500000 0.000000 0.124325 Ca\n0.716756 0.410745 0.393917 Mn\n0.410745 0.283244 0.606083 Mn\n0.910745 0.783244 0.393917 Mn\n0.216756 0.910745 0.606083 Mn\n0.283244 0.589255 0.393917 Mn\n0.089255 0.216756 0.393917 Mn\n0.783244 0.089255 0.606083 Mn\n0.589255 0.716756 0.606083 Mn\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.571682 0.762472 0.930764 O\n0.737528 0.071682 0.930764 O\n0.262472 0.928318 0.930764 O\n0.428318 0.237528 0.930764 O\n0.928318 0.737528 0.069236 O\n0.762472 0.428318 0.069236 O\n0.237528 0.571682 0.069236 O\n0.071682 0.262472 0.069236 O\n0.208155 0.393744 0.530087 O\n0.106256 0.708155 0.530087 O\n0.893744 0.291845 0.530087 O\n0.791845 0.606256 0.530087 O\n0.708155 0.893744 0.469913 O\n0.393744 0.791845 0.469913 O\n0.606256 0.208155 0.469913 O\n0.291845 0.106256 0.469913 O\n",
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"formula_anonymous": "AB4C9",
"energy": -215.16616931,
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"spacegroup": 85
},
{
"id": "mp-1211725",
"created_at": "2022-09-04T14:47:28.556497Z",
"structure_string": "K2 Rb1 Nd1 V2 O8\n1.0\n3.076137 -5.328026 0.000000\n3.076137 5.328026 0.000000\n0.000000 0.000000 7.969118\nK Rb Nd V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.703607 K\n0.666667 0.333333 0.296393 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.248694 V\n0.666667 0.333333 0.751306 V\n0.333333 0.666667 0.037671 O\n0.666667 0.333333 0.962329 O\n0.177625 0.822375 0.325186 O\n0.822375 0.177625 0.674814 O\n0.177625 0.355250 0.325186 O\n0.822375 0.644750 0.674814 O\n0.644750 0.822375 0.325186 O\n0.355250 0.177625 0.674814 O\n",
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{
"id": "mp-1200912",
"created_at": "2022-09-04T14:47:28.575488Z",
"structure_string": "Zr24 Si8\n1.0\n11.043208 0.000000 0.000000\n0.000000 11.043208 0.000000\n0.000000 0.000000 5.451209\nZr Si\n24 8\ndirect\n0.917425 0.608045 0.535128 Zr\n0.082575 0.391955 0.535128 Zr\n0.891955 0.417425 0.035128 Zr\n0.108045 0.582575 0.035128 Zr\n0.582575 0.891955 0.964872 Zr\n0.417425 0.108045 0.964872 Zr\n0.608045 0.082575 0.464872 Zr\n0.391955 0.917425 0.464872 Zr\n0.861837 0.972385 0.721527 Zr\n0.138163 0.027615 0.721527 Zr\n0.527615 0.361837 0.221527 Zr\n0.472385 0.638163 0.221527 Zr\n0.638163 0.527615 0.778473 Zr\n0.361837 0.472385 0.778473 Zr\n0.972385 0.138163 0.278473 Zr\n0.027615 0.861837 0.278473 Zr\n0.821113 0.715596 0.010036 Zr\n0.178887 0.284404 0.010036 Zr\n0.784404 0.321113 0.510036 Zr\n0.215596 0.678887 0.510036 Zr\n0.678887 0.784404 0.489964 Zr\n0.321113 0.215596 0.489964 Zr\n0.715596 0.178887 0.989964 Zr\n0.284404 0.821113 0.989964 Zr\n0.794838 0.957695 0.212060 Si\n0.205162 0.042305 0.212060 Si\n0.542305 0.294838 0.712060 Si\n0.457695 0.705162 0.712060 Si\n0.705162 0.542305 0.287940 Si\n0.294838 0.457695 0.287940 Si\n0.957695 0.205162 0.787940 Si\n0.042305 0.794838 0.787940 Si\n",
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"chemical_system": "Si-Zr",
"density": 6.029951510287509,
"density_atomic": 0.048135627824958824,
"volume": 664.7882544788928,
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"formula_full": "Zr24 Si8",
"formula_reduced": "Zr3Si",
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"updated_at": "2021-11-28T01:38:10.606000Z",
"spacegroup": 86
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{
"id": "mp-758482",
"created_at": "2022-09-04T14:47:28.614571Z",
"structure_string": "V2 Bi24 O41\n1.0\n10.352137 0.000000 0.000000\n0.000000 10.355248 0.000000\n0.000000 0.000000 10.444119\nV Bi O\n2 24 41\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.977068 0.320501 0.179709 Bi\n0.977068 0.679499 0.820291 Bi\n0.819929 0.019830 0.330232 Bi\n0.819929 0.980170 0.669768 Bi\n0.835404 0.332779 0.518383 Bi\n0.835404 0.667221 0.481617 Bi\n0.679267 0.177609 0.024569 Bi\n0.679267 0.822391 0.975431 Bi\n0.676419 0.524689 0.177410 Bi\n0.676419 0.475311 0.822590 Bi\n0.526040 0.180562 0.678499 Bi\n0.526040 0.819438 0.321501 Bi\n0.473960 0.819438 0.678499 Bi\n0.473960 0.180562 0.321501 Bi\n0.323581 0.524689 0.822590 Bi\n0.323581 0.475311 0.177410 Bi\n0.320733 0.822391 0.024569 Bi\n0.320733 0.177609 0.975431 Bi\n0.164596 0.667221 0.518383 Bi\n0.164596 0.332779 0.481617 Bi\n0.180071 0.980170 0.330232 Bi\n0.180071 0.019830 0.669768 Bi\n0.022932 0.679499 0.179709 Bi\n0.022932 0.320501 0.820291 Bi\n0.996114 0.753561 0.368705 O\n0.996114 0.246439 0.631295 O\n0.902142 0.900869 0.095371 O\n0.902142 0.099131 0.904629 O\n0.867196 0.492568 0.241614 O\n0.867196 0.507432 0.758386 O\n0.800301 0.198944 0.199288 O\n0.800301 0.801056 0.800712 O\n0.756579 0.130869 0.496076 O\n0.756579 0.869131 0.503924 O\n0.747118 0.632172 0.007624 O\n0.747118 0.367828 0.992376 O\n0.701244 0.697473 0.298589 O\n0.701244 0.302527 0.701411 O\n0.631461 0.992411 0.253492 O\n0.631461 0.007589 0.746508 O\n0.596610 0.403319 0.400892 O\n0.596610 0.596681 0.599108 O\n0.507063 0.246793 0.131275 O\n0.507063 0.753207 0.868725 O\n0.492937 0.753207 0.131275 O\n0.492937 0.246793 0.868725 O\n0.403390 0.596681 0.400892 O\n0.403390 0.403319 0.599108 O\n0.368539 0.992411 0.746508 O\n0.368539 0.007589 0.253492 O\n0.298756 0.697473 0.701411 O\n0.298756 0.302527 0.298589 O\n0.252882 0.632172 0.992376 O\n0.252882 0.367828 0.007624 O\n0.243421 0.869131 0.496076 O\n0.243421 0.130869 0.503924 O\n0.199699 0.801056 0.199288 O\n0.199699 0.198944 0.800712 O\n0.132804 0.492568 0.758386 O\n0.132804 0.507432 0.241614 O\n0.097858 0.900869 0.904629 O\n0.097858 0.099131 0.095371 O\n0.003886 0.753561 0.631295 O\n0.003886 0.246439 0.368705 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1078231",
"created_at": "2022-09-04T14:47:28.621769Z",
"structure_string": "Sr2 Ga4 Rh4\n1.0\n0.000000 5.307939 6.794109\n2.913565 0.000000 6.794109\n2.913565 5.307939 0.000000\nSr Ga Rh\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.818776 0.181224 0.818776 Ga\n0.181224 0.818776 0.181224 Ga\n0.431224 0.068776 0.431224 Ga\n0.068776 0.431224 0.068776 Ga\n0.116097 0.116097 0.883903 Rh\n0.883903 0.883903 0.116097 Rh\n0.133903 0.133903 0.366097 Rh\n0.366097 0.366097 0.133903 Rh\n",
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{
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"structure_string": "U2 Si2 O14\n1.0\n7.171696 0.000000 0.000000\n0.000000 8.108263 3.537399\n0.000000 -8.108263 3.537399\nU Si O\n2 2 14\ndirect\n0.000000 0.803954 0.210023 U\n0.000000 0.210023 0.803954 U\n0.000000 0.403049 0.609594 Si\n0.000000 0.609594 0.403049 Si\n0.248826 0.204507 0.810434 O\n0.751174 0.810434 0.204507 O\n0.751174 0.204507 0.810434 O\n0.248826 0.810434 0.204507 O\n0.000000 0.516432 0.852076 O\n0.000000 0.852076 0.516432 O\n0.000000 0.161345 0.498781 O\n0.000000 0.498781 0.161345 O\n0.192645 0.459180 0.549552 O\n0.807355 0.549552 0.459180 O\n0.807355 0.459180 0.549552 O\n0.192645 0.549552 0.459180 O\n0.000000 0.048499 0.972898 O\n0.000000 0.972898 0.048499 O\n",
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{
"id": "mp-1245720",
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"structure_string": "Zn1 Pb2 N2\n1.0\n3.535065 -0.080206 -0.995022\n-1.836993 3.181765 0.000000\n-2.720201 -1.570509 10.791203\nZn Pb N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Zn\n0.706729 0.353365 0.186933 Pb\n0.293271 0.646635 0.813067 Pb\n0.397180 0.198590 0.698319 N\n0.602820 0.801410 0.301681 N\n",
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{
"id": "mp-1195831",
"created_at": "2022-09-04T14:47:28.034578Z",
"structure_string": "Li4 Ho16 Ge16\n1.0\n7.133471 0.000000 0.000000\n0.000000 7.727635 0.000000\n0.000000 0.000000 14.686288\nLi Ho Ge\n4 16 16\ndirect\n0.658641 0.973341 0.750000 Li\n0.158641 0.526659 0.750000 Li\n0.341359 0.026659 0.250000 Li\n0.841359 0.473341 0.250000 Li\n0.515085 0.313456 0.097511 Ho\n0.015085 0.186544 0.402489 Ho\n0.484915 0.686544 0.597511 Ho\n0.984915 0.813456 0.902489 Ho\n0.484915 0.686544 0.902489 Ho\n0.984915 0.813456 0.597511 Ho\n0.515085 0.313456 0.402489 Ho\n0.015085 0.186544 0.097511 Ho\n0.828809 0.323485 0.627993 Ho\n0.328809 0.176515 0.872007 Ho\n0.171191 0.676515 0.127993 Ho\n0.671191 0.823485 0.372007 Ho\n0.171191 0.676515 0.372007 Ho\n0.671191 0.823485 0.127993 Ho\n0.828809 0.323485 0.872007 Ho\n0.328809 0.176515 0.627993 Ho\n0.667244 0.034259 0.536522 Ge\n0.167244 0.465741 0.963478 Ge\n0.332756 0.965741 0.036522 Ge\n0.832756 0.534259 0.463478 Ge\n0.332756 0.965741 0.463478 Ge\n0.832756 0.534259 0.036522 Ge\n0.667244 0.034259 0.963478 Ge\n0.167244 0.465741 0.536522 Ge\n0.517534 0.413939 0.750000 Ge\n0.017534 0.086061 0.750000 Ge\n0.482466 0.586061 0.250000 Ge\n0.982466 0.913939 0.250000 Ge\n0.783483 0.636239 0.750000 Ge\n0.283483 0.863761 0.750000 Ge\n0.216517 0.363761 0.250000 Ge\n0.716517 0.136239 0.250000 Ge\n",
"nsites": 36,
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