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{
"id": "mp-753714",
"created_at": "2022-09-04T14:41:00.144140Z",
"structure_string": "Li12 Cu4 S8\n1.0\n-4.593280 4.593280 4.593280\n4.593280 -4.593280 4.593280\n4.593280 4.593280 -4.593280\nLi Cu S\n12 4 8\ndirect\n0.865816 0.250000 0.115816 Li\n0.865816 0.115816 0.750000 Li\n0.634184 0.384184 0.250000 Li\n0.750000 0.384184 0.634184 Li\n0.750000 0.865816 0.115816 Li\n0.634184 0.750000 0.384184 Li\n0.384184 0.250000 0.634184 Li\n0.250000 0.634184 0.384184 Li\n0.250000 0.115816 0.865816 Li\n0.115816 0.865816 0.250000 Li\n0.384184 0.634184 0.750000 Li\n0.115816 0.750000 0.865816 Li\n0.500000 0.000000 0.250000 Cu\n0.250000 0.500000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.250000 0.500000 Cu\n0.980696 0.500000 0.000000 S\n0.519304 0.500000 0.000000 S\n0.500000 0.000000 0.519304 S\n0.500000 0.000000 0.980696 S\n0.519304 0.519304 0.519304 S\n0.980696 0.980696 0.980696 S\n0.000000 0.519304 0.500000 S\n0.000000 0.980696 0.500000 S\n",
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{
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{
"id": "mp-1221030",
"created_at": "2022-09-04T14:41:00.152165Z",
"structure_string": "Ni32 Sn24\n1.0\n5.213783 0.000000 0.000000\n0.000000 7.066098 0.000000\n0.000000 0.042638 24.578161\nNi Sn\n32 24\ndirect\n0.247381 0.742396 0.208316 Ni\n0.245115 0.738750 0.541344 Ni\n0.245453 0.739719 0.874872 Ni\n0.751565 0.242552 0.291940 Ni\n0.752128 0.233579 0.625243 Ni\n0.752572 0.233025 0.959135 Ni\n0.745745 0.261049 0.126597 Ni\n0.744379 0.260824 0.456227 Ni\n0.743261 0.264732 0.791438 Ni\n0.251984 0.758353 0.041591 Ni\n0.253040 0.759389 0.375143 Ni\n0.252536 0.759582 0.708241 Ni\n0.254255 0.261049 0.126597 Ni\n0.255621 0.260824 0.456227 Ni\n0.256739 0.264732 0.791438 Ni\n0.748016 0.758353 0.041591 Ni\n0.746960 0.759389 0.375143 Ni\n0.747464 0.759582 0.708241 Ni\n0.752619 0.742396 0.208316 Ni\n0.754885 0.738750 0.541344 Ni\n0.754547 0.739719 0.874872 Ni\n0.248435 0.242552 0.291940 Ni\n0.247872 0.233579 0.625243 Ni\n0.247428 0.233025 0.959135 Ni\n0.000000 0.904633 0.623030 Ni\n0.000000 0.904338 0.957006 Ni\n0.500000 0.588811 0.123758 Ni\n0.500000 0.587303 0.459392 Ni\n0.500000 0.590412 0.791349 Ni\n0.500000 0.086840 0.042839 Ni\n0.500000 0.086604 0.374266 Ni\n0.500000 0.086811 0.708737 Ni\n0.000000 0.091527 0.049141 Sn\n0.000000 0.083069 0.375379 Sn\n0.000000 0.092010 0.714597 Sn\n0.000000 0.584901 0.123981 Sn\n0.000000 0.585690 0.456246 Sn\n0.000000 0.588389 0.789859 Sn\n0.500000 0.901754 0.286432 Sn\n0.500000 0.898420 0.619545 Sn\n0.500000 0.898500 0.953541 Sn\n0.500000 0.406110 0.213586 Sn\n0.500000 0.398905 0.546695 Sn\n0.500000 0.401723 0.880411 Sn\n0.000000 0.085069 0.208744 Sn\n0.000000 0.096904 0.535128 Sn\n0.000000 0.097615 0.869535 Sn\n0.000000 0.583684 0.292534 Sn\n0.000000 0.552429 0.625828 Sn\n0.000000 0.551701 0.958940 Sn\n0.500000 0.940888 0.136558 Sn\n0.500000 0.940589 0.468348 Sn\n0.500000 0.942632 0.803020 Sn\n0.500000 0.437381 0.030931 Sn\n0.500000 0.441892 0.364675 Sn\n0.500000 0.438566 0.697793 Sn\n",
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{
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"created_at": "2022-09-04T14:41:00.163977Z",
"structure_string": "Cu4 N2 O12\n1.0\n5.870991 0.000000 0.000000\n0.000000 5.369425 0.000000\n0.000000 0.535379 7.099863\nCu N O\n4 2 12\ndirect\n0.732698 0.999571 0.002505 Cu\n0.232698 0.000429 0.997495 Cu\n0.983469 0.505577 0.001496 Cu\n0.483469 0.494423 0.998504 Cu\n0.501921 0.762817 0.418540 N\n0.001921 0.237183 0.581460 N\n0.984914 0.887967 0.129925 O\n0.484914 0.112033 0.870075 O\n0.728683 0.689856 0.897417 O\n0.228683 0.310144 0.102583 O\n0.619658 0.913577 0.498519 O\n0.119658 0.086423 0.501481 O\n0.495264 0.784758 0.235491 O\n0.995264 0.215242 0.764509 O\n0.739505 0.311195 0.102753 O\n0.239505 0.688805 0.897247 O\n0.890887 0.406513 0.496987 O\n0.390887 0.593487 0.503013 O\n",
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"elements": [
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"chemical_system": "Cu-N-O",
"density": 3.5181350608584863,
"density_atomic": 0.08042356885845545,
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"formula_full": "Cu4 N2 O12",
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{
"id": "mp-1216543",
"created_at": "2022-09-04T14:41:00.220087Z",
"structure_string": "Tl3 V1 Se2 S2\n1.0\n0.000000 5.496447 5.538302\n3.903990 0.000000 5.538302\n3.903990 5.496447 0.000000\nTl V Se S\n3 1 2 2\ndirect\n0.494594 0.005406 0.005406 Tl\n0.994594 0.505406 0.505406 Tl\n0.504700 0.495300 0.495300 Tl\n0.994154 0.005846 0.005846 V\n0.999031 0.661807 0.000969 Se\n0.338193 0.000969 0.661807 Se\n0.998146 0.001854 0.323411 S\n0.676589 0.323411 0.001854 S\n",
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{
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"created_at": "2022-09-04T14:41:00.227712Z",
"structure_string": "Nb1 Cr3 Ag2 S8\n1.0\n3.657563 6.224595 0.000000\n-3.657563 6.224595 0.000000\n0.000000 4.125289 6.000821\nNb Cr Ag S\n1 3 2 8\ndirect\n0.662952 0.337048 0.500000 Nb\n0.614279 0.385721 0.000000 Cr\n0.611679 0.886171 0.504617 Cr\n0.113829 0.388321 0.495383 Cr\n0.006678 0.728552 0.880264 Ag\n0.271448 0.993322 0.119736 Ag\n0.382467 0.150786 0.268128 S\n0.846561 0.133498 0.247232 S\n0.372495 0.151825 0.708266 S\n0.385683 0.581962 0.266243 S\n0.849214 0.617533 0.731872 S\n0.866502 0.153439 0.752768 S\n0.848175 0.627505 0.291734 S\n0.418038 0.614317 0.733757 S\n",
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{
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{
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"structure_string": "Cr6 O2\n1.0\n5.217991 0.000000 0.000000\n0.000000 5.217991 0.000000\n0.000000 0.000000 5.217991\nCr O\n6 2\ndirect\n0.000000 0.250000 0.500000 Cr\n0.500000 0.000000 0.250000 Cr\n0.500000 0.000000 0.750000 Cr\n0.000000 0.750000 0.500000 Cr\n0.250000 0.500000 0.000000 Cr\n0.750000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:13.296000Z",
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},
{
"id": "mp-1194240",
"created_at": "2022-09-04T14:41:00.240671Z",
"structure_string": "Sr4 Gd2 Cu4 Ru2 O16\n1.0\n5.472451 0.000000 0.000000\n0.000000 5.472451 0.000000\n0.000000 0.000000 11.740702\nSr Gd Cu Ru O\n4 2 4 2 16\ndirect\n0.500000 0.000000 0.810136 Sr\n0.000000 0.500000 0.189864 Sr\n0.500000 0.000000 0.189864 Sr\n0.000000 0.500000 0.810136 Sr\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.643021 Cu\n0.000000 0.000000 0.356979 Cu\n0.500000 0.500000 0.356979 Cu\n0.000000 0.000000 0.643021 Cu\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.832808 O\n0.000000 0.000000 0.167192 O\n0.500000 0.500000 0.167192 O\n0.000000 0.000000 0.832808 O\n0.817044 0.317044 0.000000 O\n0.182956 0.682956 0.000000 O\n0.317044 0.182956 0.000000 O\n0.682956 0.817044 0.000000 O\n0.749544 0.249544 0.373193 O\n0.250456 0.750456 0.373193 O\n0.249544 0.250456 0.626807 O\n0.750456 0.749544 0.626807 O\n0.250456 0.750456 0.626807 O\n0.749544 0.249544 0.626807 O\n0.750456 0.749544 0.373193 O\n0.249544 0.250456 0.373193 O\n",
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],
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"density": 6.5045618989713905,
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"formula_full": "Sr4 Gd2 Cu4 Ru2 O16",
"formula_reduced": "Sr2GdCu2RuO8",
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},
{
"id": "mp-569635",
"created_at": "2022-09-04T14:41:00.245162Z",
"structure_string": "Ba24 Zn4 In8 Cl80\n1.0\n10.328668 0.000000 0.000000\n0.000000 18.175427 0.000000\n0.000000 7.186254 18.635292\nBa Zn In Cl\n24 4 8 80\ndirect\n0.792124 0.735056 0.959914 Ba\n0.738268 0.990045 0.525559 Ba\n0.746564 0.939937 0.269308 Ba\n0.253436 0.060063 0.730692 Ba\n0.207876 0.264944 0.040086 Ba\n0.707876 0.235056 0.959914 Ba\n0.753436 0.439937 0.269308 Ba\n0.238268 0.509955 0.474441 Ba\n0.491896 0.249321 0.495662 Ba\n0.008104 0.749321 0.495662 Ba\n0.486561 0.821041 0.734621 Ba\n0.261732 0.009955 0.474441 Ba\n0.246564 0.560063 0.730692 Ba\n0.986561 0.678959 0.265379 Ba\n0.991896 0.250679 0.504338 Ba\n0.740708 0.088037 0.730491 Ba\n0.292124 0.764944 0.040086 Ba\n0.761732 0.490045 0.525559 Ba\n0.240708 0.411963 0.269509 Ba\n0.508104 0.750679 0.504338 Ba\n0.013439 0.321041 0.734621 Ba\n0.513439 0.178959 0.265379 Ba\n0.759292 0.588037 0.730491 Ba\n0.259292 0.911963 0.269509 Ba\n0.023436 0.576076 0.107339 Zn\n0.523436 0.923924 0.892661 Zn\n0.476564 0.076076 0.107339 Zn\n0.976564 0.423924 0.892661 Zn\n0.992022 0.842164 0.688256 In\n0.482473 0.585697 0.911780 In\n0.017527 0.085697 0.911780 In\n0.517527 0.414303 0.088220 In\n0.492022 0.657836 0.311744 In\n0.982473 0.914303 0.088220 In\n0.507978 0.342164 0.688256 In\n0.007978 0.157836 0.311744 In\n0.485629 0.680313 0.673395 Cl\n0.502984 0.502679 0.836410 Cl\n0.669700 0.123252 0.135666 Cl\n0.497016 0.497321 0.163590 Cl\n0.310310 0.669364 0.833492 Cl\n0.686390 0.884906 0.831790 Cl\n0.313610 0.115094 0.168210 Cl\n0.738886 0.308214 0.661931 Cl\n0.168679 0.824014 0.161083 Cl\n0.761114 0.808214 0.661931 Cl\n0.012931 0.213104 0.180774 Cl\n0.442908 0.211984 0.672520 Cl\n0.512931 0.286896 0.819226 Cl\n0.502255 0.326091 0.013361 Cl\n0.831321 0.175986 0.838917 Cl\n0.716945 0.596884 0.318267 Cl\n0.509064 0.056345 0.844903 Cl\n0.749425 0.368149 0.442027 Cl\n0.002984 0.997321 0.163590 Cl\n0.478902 0.892381 0.560726 Cl\n0.283055 0.403116 0.681733 Cl\n0.238886 0.191786 0.338069 Cl\n0.094100 0.018430 0.334084 Cl\n0.405900 0.518430 0.334084 Cl\n0.238580 0.347039 0.437749 Cl\n0.250575 0.631851 0.557973 Cl\n0.557092 0.788016 0.327480 Cl\n0.330300 0.876748 0.864334 Cl\n0.668679 0.675986 0.838917 Cl\n0.997745 0.826091 0.013361 Cl\n0.689690 0.330636 0.166508 Cl\n0.216945 0.903116 0.681733 Cl\n0.487069 0.713104 0.180774 Cl\n0.171095 0.993027 0.004148 Cl\n0.761420 0.652961 0.562251 Cl\n0.566586 0.853864 0.009132 Cl\n0.783055 0.096884 0.318267 Cl\n0.014371 0.180313 0.673395 Cl\n0.433414 0.146136 0.990868 Cl\n0.186390 0.615094 0.168210 Cl\n0.828905 0.006973 0.995852 Cl\n0.009064 0.443655 0.155097 Cl\n0.738580 0.152961 0.562251 Cl\n0.987069 0.786896 0.819226 Cl\n0.057092 0.711984 0.672520 Cl\n0.984454 0.102092 0.453695 Cl\n0.261420 0.847039 0.437749 Cl\n0.002255 0.173909 0.986639 Cl\n0.483277 0.993901 0.323944 Cl\n0.830300 0.623252 0.135666 Cl\n0.490936 0.943655 0.155097 Cl\n0.942908 0.288016 0.327480 Cl\n0.331321 0.324014 0.161083 Cl\n0.515546 0.602092 0.453695 Cl\n0.021098 0.392381 0.560726 Cl\n0.990936 0.556345 0.844903 Cl\n0.016723 0.493901 0.323944 Cl\n0.497745 0.673909 0.986639 Cl\n0.594100 0.481570 0.665916 Cl\n0.813610 0.384906 0.831790 Cl\n0.750575 0.868149 0.442027 Cl\n0.933414 0.353864 0.009132 Cl\n0.261114 0.691786 0.338069 Cl\n0.516723 0.006099 0.676056 Cl\n0.328905 0.493027 0.004148 Cl\n0.671095 0.506973 0.995852 Cl\n0.169700 0.376748 0.864334 Cl\n0.189690 0.169364 0.833492 Cl\n0.015546 0.897908 0.546305 Cl\n0.905900 0.981570 0.665916 Cl\n0.810310 0.830636 0.166508 Cl\n0.521098 0.107619 0.439274 Cl\n0.983277 0.506099 0.676056 Cl\n0.484454 0.397908 0.546305 Cl\n0.249425 0.131851 0.557973 Cl\n0.985629 0.819687 0.326605 Cl\n0.997016 0.002679 0.836410 Cl\n0.978902 0.607619 0.439274 Cl\n0.514371 0.319687 0.326605 Cl\n0.066586 0.646136 0.990868 Cl\n",
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"elements": [
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],
"chemical_system": "Ba-Cl-In-Zn",
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"volume": 3498.365187942195,
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"formula_full": "Ba24 Zn4 In8 Cl80",
"formula_reduced": "Ba6Zn(InCl10)2",
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"updated_at": "2021-11-28T01:35:10.972000Z",
"spacegroup": 14
}
]
}