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{
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{
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{
"id": "mp-542734",
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"structure_string": "Rh4 O6\n1.0\n4.931536 -2.605075 0.000000\n4.931536 2.605075 0.000000\n3.555410 0.000000 4.297153\nRh O\n4 6\ndirect\n0.849435 0.849435 0.849435 Rh\n0.650565 0.650565 0.650565 Rh\n0.150565 0.150565 0.150565 Rh\n0.349435 0.349435 0.349435 Rh\n0.450403 0.049597 0.750000 O\n0.049597 0.750000 0.450403 O\n0.750000 0.450403 0.049597 O\n0.549597 0.950403 0.250000 O\n0.950403 0.250000 0.549597 O\n0.250000 0.549597 0.950403 O\n",
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"volume": 110.41123091031922,
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"formula_full": "Rh4 O6",
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},
{
"id": "mp-1212709",
"created_at": "2022-09-04T14:39:37.736945Z",
"structure_string": "Ga3 Ni30 P9\n1.0\n3.809522 -6.598286 0.000000\n3.809522 6.598286 0.000000\n0.000000 0.000000 9.421131\nGa Ni P\n3 30 9\ndirect\n0.333333 0.666667 0.360386 Ga\n0.666667 0.333333 0.639614 Ga\n0.000000 0.000000 0.000000 Ga\n0.339876 0.000000 0.500000 Ni\n0.660124 0.000000 0.500000 Ni\n0.000000 0.339876 0.500000 Ni\n0.000000 0.660124 0.500000 Ni\n0.660124 0.660124 0.500000 Ni\n0.339876 0.339876 0.500000 Ni\n0.000000 0.000000 0.380116 Ni\n0.000000 0.000000 0.619884 Ni\n0.814946 0.185054 0.067545 Ni\n0.185054 0.814946 0.932455 Ni\n0.814946 0.629892 0.067545 Ni\n0.185054 0.370108 0.932455 Ni\n0.370108 0.185054 0.067545 Ni\n0.629892 0.814946 0.932455 Ni\n0.333333 0.666667 0.101115 Ni\n0.666667 0.333333 0.898885 Ni\n0.505981 0.494019 0.243528 Ni\n0.494019 0.505981 0.756472 Ni\n0.505981 0.011961 0.243528 Ni\n0.494019 0.988039 0.756472 Ni\n0.988039 0.494019 0.243528 Ni\n0.011961 0.505981 0.756472 Ni\n0.333333 0.666667 0.610197 Ni\n0.666667 0.333333 0.389803 Ni\n0.135399 0.864601 0.199147 Ni\n0.864601 0.135399 0.800853 Ni\n0.135399 0.270797 0.199147 Ni\n0.864601 0.729203 0.800853 Ni\n0.729203 0.864601 0.199147 Ni\n0.270797 0.135399 0.800853 Ni\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.834568 0.165432 0.309096 P\n0.165432 0.834568 0.690904 P\n0.834568 0.669137 0.309096 P\n0.165432 0.330863 0.690904 P\n0.330863 0.165432 0.309096 P\n0.669137 0.834568 0.690904 P\n",
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"elements": [
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"volume": 473.6250457439279,
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"formula_full": "Ga3 Ni30 P9",
"formula_reduced": "GaNi10P3",
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},
{
"id": "mp-1025246",
"created_at": "2022-09-04T14:39:32.528066Z",
"structure_string": "Er2 B4 C1\n1.0\n-1.629533 3.279881 3.710646\n1.629533 -3.279881 3.710646\n1.629533 3.279881 -3.710646\nEr B C\n2 4 1\ndirect\n0.233752 0.733752 0.500000 Er\n0.766248 0.266248 0.500000 Er\n0.634366 0.500000 0.134366 B\n0.365634 0.500000 0.865634 B\n0.228224 0.000000 0.228224 B\n0.771776 0.000000 0.771776 B\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"formula_full": "Er2 B4 C1",
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},
{
"id": "mp-1281647",
"created_at": "2022-09-04T14:39:48.513888Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n-4.012968 -4.012925 0.000003\n2.006424 -2.006412 10.420631\n-4.012980 4.012937 0.000048\nBa La Mn O\n4 2 4 14\ndirect\n0.000000 0.362471 0.681242 Ba\n0.500000 0.362286 0.181151 Ba\n0.500000 0.637529 0.818759 Ba\n0.000001 0.637714 0.318849 Ba\n0.999999 0.000002 0.499998 La\n0.500002 0.999998 0.999998 La\n0.000001 0.815765 0.907901 Mn\n0.500000 0.184243 0.592103 Mn\n0.500000 0.811615 0.405833 Mn\n0.999999 0.188377 0.094164 Mn\n0.500001 0.995873 0.497925 O\n0.999999 0.004128 0.002077 O\n0.000000 0.629570 0.814836 O\n0.500001 0.627040 0.313567 O\n0.500000 0.370430 0.685165 O\n0.000000 0.372959 0.186432 O\n0.760052 0.827937 0.674213 O\n0.239933 0.827932 0.153772 O\n0.760061 0.827931 0.153774 O\n0.239950 0.827937 0.674210 O\n0.739948 0.172063 0.825786 O\n0.260064 0.172068 0.346229 O\n0.739937 0.172069 0.346224 O\n0.260051 0.172064 0.825792 O\n",
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],
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"density": 6.287741601809701,
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"formula_full": "Ba4 La2 Mn4 O14",
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"spacegroup": 63
},
{
"id": "mp-1048233",
"created_at": "2022-09-04T14:39:23.976052Z",
"structure_string": "Sr4 Y2 Ti4 O14\n1.0\n-2.637675 2.752274 12.807230\n2.637675 -2.752274 12.807230\n2.637675 2.752274 -12.807230\nSr Y Ti O\n4 2 4 14\ndirect\n0.821226 0.747293 0.936709 Sr\n0.189416 0.252707 0.073933 Sr\n0.689416 0.615483 0.936709 Sr\n0.321226 0.384517 0.073933 Sr\n0.516274 0.500000 0.016274 Y\n0.016274 0.000000 0.016274 Y\n0.438598 0.927946 0.522575 Ti\n0.594629 0.072054 0.510653 Ti\n0.094629 0.583976 0.522575 Ti\n0.938598 0.416024 0.510653 Ti\n0.009815 0.515338 0.025154 O\n0.509815 0.484662 0.494477 O\n0.211998 0.195284 0.515996 O\n0.320712 0.804716 0.016714 O\n0.820712 0.803999 0.515996 O\n0.711998 0.196001 0.016714 O\n0.707254 0.690561 0.517233 O\n0.826672 0.309439 0.016693 O\n0.326672 0.309979 0.517233 O\n0.207254 0.690021 0.016693 O\n0.871374 0.333138 0.499936 O\n0.166798 0.666862 0.538236 O\n0.666798 0.128562 0.499936 O\n0.371374 0.871438 0.538236 O\n",
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{
"id": "mp-1202008",
"created_at": "2022-09-04T14:39:40.723249Z",
"structure_string": "Cu2 Ag4 N8 O24\n1.0\n7.735578 0.000000 0.000000\n0.582095 8.346425 0.000000\n0.485232 3.596936 7.962937\nCu Ag N O\n2 4 8 24\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.930653 0.768415 0.001316 Ag\n0.069347 0.231585 0.998684 Ag\n0.544225 0.278722 0.538337 Ag\n0.455775 0.721278 0.461663 Ag\n0.720978 0.358261 0.822220 N\n0.279022 0.641739 0.177780 N\n0.591420 0.842361 0.791100 N\n0.408580 0.157639 0.208900 N\n0.197946 0.089973 0.705307 N\n0.802054 0.910027 0.294693 N\n0.894259 0.362151 0.316274 N\n0.105741 0.637849 0.683726 N\n0.716431 0.367760 0.966809 O\n0.283569 0.632240 0.033191 O\n0.590954 0.419136 0.730193 O\n0.409046 0.580864 0.269807 O\n0.852504 0.288670 0.781266 O\n0.147496 0.711330 0.218734 O\n0.640771 0.710711 0.931429 O\n0.359229 0.289289 0.068571 O\n0.672817 0.979100 0.745933 O\n0.327183 0.020900 0.254067 O\n0.469926 0.823094 0.714108 O\n0.530074 0.176906 0.285892 O\n0.064222 0.996101 0.721074 O\n0.935778 0.003899 0.278926 O\n0.256796 0.175514 0.558425 O\n0.743204 0.824486 0.441575 O\n0.259834 0.090401 0.833192 O\n0.740166 0.909599 0.166808 O\n0.849914 0.220769 0.448542 O\n0.150086 0.779231 0.551458 O\n0.030594 0.356368 0.235325 O\n0.969406 0.643632 0.764675 O\n0.794460 0.495908 0.280045 O\n0.205540 0.504092 0.719955 O\n",
"nsites": 38,
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"elements": [
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],
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"density_atomic": 0.07391235704820495,
"volume": 514.1224217111187,
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"formula_full": "Cu2 Ag4 N8 O24",
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"energy": -233.38549617,
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"spacegroup": 2
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{
"id": "mp-768397",
"created_at": "2022-09-04T14:39:41.238707Z",
"structure_string": "Li24 Ti5 Cr7 O36\n1.0\n5.069727 0.000000 0.000000\n-0.851179 9.752148 0.000000\n-2.521144 -1.899880 12.979256\nLi Ti Cr O\n24 5 7 36\ndirect\n0.170805 0.000153 0.831644 Li\n0.045456 0.999776 0.613902 Li\n0.997830 0.751282 0.249776 Li\n0.334246 0.750337 0.917665 Li\n0.048931 0.499026 0.112470 Li\n0.379848 0.500231 0.778998 Li\n0.170777 0.499358 0.333680 Li\n0.500296 0.500639 0.999735 Li\n0.283963 0.500821 0.554667 Li\n0.333172 0.250024 0.417478 Li\n0.508146 0.999717 0.498236 Li\n0.280653 0.999016 0.052621 Li\n0.614363 0.998395 0.719035 Li\n0.382698 0.998438 0.280212 Li\n0.719914 0.001753 0.948254 Li\n0.665517 0.749563 0.582930 Li\n0.709552 0.499297 0.445873 Li\n0.838984 0.500192 0.664686 Li\n0.623037 0.502034 0.222361 Li\n0.949117 0.499065 0.887151 Li\n0.666106 0.250275 0.082352 Li\n0.828425 0.999629 0.167644 Li\n0.000335 0.250065 0.750165 Li\n0.949740 0.000762 0.387733 Li\n0.107757 0.746720 0.472590 Ti\n0.221684 0.248430 0.191846 Ti\n0.444221 0.248915 0.640584 Ti\n0.778268 0.749580 0.806212 Ti\n0.777336 0.251327 0.306410 Ti\n0.110020 0.250314 0.968274 Cr\n0.225676 0.750853 0.695325 Cr\n0.559417 0.250916 0.864248 Cr\n0.446153 0.751575 0.134950 Cr\n0.550252 0.749498 0.358465 Cr\n0.889434 0.249927 0.527495 Cr\n0.893872 0.750826 0.030864 Cr\n0.000930 0.862580 0.931166 O\n0.073961 0.635083 0.784863 O\n0.004085 0.363180 0.430114 O\n0.141830 0.362329 0.643958 O\n0.258121 0.364876 0.883369 O\n0.332968 0.863028 0.597654 O\n0.068987 0.133600 0.284636 O\n0.183063 0.137442 0.522793 O\n0.409077 0.136069 0.949081 O\n0.135605 0.862129 0.141213 O\n0.270248 0.864511 0.380787 O\n0.472791 0.862601 0.810424 O\n0.335094 0.137311 0.739603 O\n0.197513 0.637190 0.026637 O\n0.399387 0.633259 0.451960 O\n0.521026 0.636837 0.690100 O\n0.337144 0.640234 0.238575 O\n0.667826 0.637162 0.906384 O\n0.332833 0.362238 0.093286 O\n0.666836 0.363117 0.764121 O\n0.476694 0.363866 0.310110 O\n0.603070 0.363942 0.547717 O\n0.802970 0.362623 0.974590 O\n0.664850 0.862107 0.258677 O\n0.522774 0.135763 0.189354 O\n0.737920 0.134224 0.619248 O\n0.864913 0.138037 0.859237 O\n0.592283 0.865370 0.049660 O\n0.806255 0.861795 0.474558 O\n0.929975 0.865730 0.715143 O\n0.663737 0.137622 0.406128 O\n0.742887 0.636021 0.116064 O\n0.852105 0.637567 0.355441 O\n0.997478 0.637643 0.572983 O\n0.929881 0.366802 0.215021 O\n0.996888 0.137385 0.068811 O\n",
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"formula_full": "Li24 Ti5 Cr7 O36",
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{
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"structure_string": "Er2 Mg1 Tl2 W4 O16\n1.0\n4.250396 5.213514 -3.515627\n4.482728 -5.439373 -3.566438\n0.150105 -0.038465 -7.506801\nEr Mg Tl W O\n2 1 2 4 16\ndirect\n0.232279 0.792689 0.738016 Er\n0.765106 0.209530 0.249515 Er\n0.009555 0.521352 0.609175 Mg\n0.756312 0.146327 0.780203 Tl\n0.253903 0.868300 0.173634 Tl\n0.309899 0.313349 0.697363 W\n0.708344 0.679855 0.302434 W\n0.678889 0.695897 0.808730 W\n0.300147 0.311527 0.204583 W\n0.377669 0.249709 0.950792 O\n0.623412 0.746642 0.071988 O\n0.772115 0.607599 0.559846 O\n0.223094 0.392558 0.445046 O\n0.642531 0.936944 0.623269 O\n0.353013 0.077074 0.382467 O\n0.027767 0.334393 0.887514 O\n0.965391 0.671806 0.106317 O\n0.397620 0.613359 0.555571 O\n0.616108 0.381053 0.445133 O\n0.358927 0.594624 0.969028 O\n0.619993 0.408528 0.044725 O\n0.251897 0.049398 0.791946 O\n0.742615 0.938888 0.226306 O\n0.975847 0.733026 0.696940 O\n0.029235 0.242241 0.304461 O\n",
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{
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"structure_string": "Sr2 Ga8 O14\n1.0\n4.659598 6.825281 0.000000\n-4.659598 6.825281 0.000000\n0.000000 1.541169 5.567032\nSr Ga O\n2 8 14\ndirect\n0.310955 0.689045 0.750000 Sr\n0.689045 0.310955 0.250000 Sr\n0.755670 0.581072 0.699896 Ga\n0.418928 0.244330 0.800104 Ga\n0.244330 0.418928 0.300104 Ga\n0.581072 0.755670 0.199896 Ga\n0.057352 0.181392 0.741332 Ga\n0.818608 0.942648 0.758668 Ga\n0.181392 0.057352 0.241332 Ga\n0.942648 0.818608 0.258668 Ga\n0.033852 0.966148 0.750000 O\n0.966148 0.033852 0.250000 O\n0.875401 0.363997 0.853525 O\n0.636003 0.124600 0.646475 O\n0.124599 0.636003 0.146475 O\n0.363997 0.875401 0.353525 O\n0.335649 0.431211 0.558586 O\n0.568789 0.664351 0.941414 O\n0.749591 0.873040 0.093127 O\n0.126960 0.250409 0.406873 O\n0.250409 0.126960 0.906873 O\n0.873040 0.749591 0.593127 O\n0.431211 0.335649 0.058586 O\n0.664351 0.568789 0.441414 O\n",
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"elements": [
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"density": 4.487923184039294,
"density_atomic": 0.06777796761605626,
"volume": 354.09736886702575,
"volume_molar": 8.885100825261961,
"formula_full": "Sr2 Ga8 O14",
"formula_reduced": "SrGa4O7",
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"updated_at": "2021-11-28T01:34:24.067000Z",
"spacegroup": 15
},
{
"id": "mp-1027292",
"created_at": "2022-09-04T14:39:05.298646Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610094 -2.788764 0.000000\n1.610094 2.788764 0.000000\n0.000000 0.000000 36.337649\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093923 Mo\n0.000000 0.000000 0.469671 Mo\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657553 W\n0.333333 0.666667 0.422591 Se\n0.333333 0.666667 0.516713 Se\n0.000000 0.000000 0.324754 S\n0.000000 0.000000 0.700534 S\n0.333333 0.666667 0.051086 S\n0.333333 0.666667 0.136749 S\n0.000000 0.000000 0.238808 S\n0.000000 0.000000 0.614568 S\n",
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"elements": [
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],
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"formula_full": "Mo2 W2 Se2 S6",
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}
]
}