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{
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{
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{
"id": "mp-1239224",
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"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.586541 0.000000 -0.027769\n0.000000 3.556520 0.000000\n-0.052836 0.000000 13.070204\nZr Cr Cu S\n4 4 4 16\ndirect\n0.387000 0.750000 0.569281 Zr\n0.841057 0.750000 0.341856 Zr\n0.347614 0.750000 0.159549 Zr\n0.662842 0.250000 0.841362 Zr\n0.113261 0.250000 0.058316 Cr\n0.893924 0.750000 0.939964 Cr\n0.608574 0.250000 0.439037 Cr\n0.148954 0.250000 0.664319 Cr\n0.069833 0.750000 0.467547 Cu\n0.908428 0.250000 0.519813 Cu\n0.396463 0.250000 0.978643 Cu\n0.601734 0.750000 0.019821 Cu\n0.009704 0.750000 0.631275 S\n0.000535 0.250000 0.359096 S\n0.504902 0.250000 0.126511 S\n0.502660 0.750000 0.867472 S\n0.019693 0.250000 0.893984 S\n0.986777 0.750000 0.104388 S\n0.481897 0.750000 0.384405 S\n0.535963 0.250000 0.616639 S\n0.217953 0.250000 0.226805 S\n0.792068 0.750000 0.773221 S\n0.265531 0.750000 0.728156 S\n0.707680 0.250000 0.276136 S\n0.248025 0.750000 0.991831 S\n0.759431 0.250000 0.008881 S\n0.241961 0.250000 0.503583 S\n0.745535 0.750000 0.508107 S\n",
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"spacegroup": 6
},
{
"id": "mp-1239122",
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"structure_string": "Zr1 Cr1 Cu1 S4\n1.0\n1.793693 6.540429 0.000000\n-1.793693 6.540429 0.000000\n0.000000 2.782777 5.404699\nZr Cr Cu S\n1 1 1 4\ndirect\n0.759113 0.759113 0.218861 Zr\n0.241585 0.241585 0.774388 Cr\n0.501275 0.501275 0.490470 Cu\n0.385179 0.385179 0.933772 S\n0.619045 0.619045 0.041730 S\n0.861026 0.861026 0.501737 S\n0.132777 0.132777 0.539042 S\n",
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"formula_full": "Zr1 Cr1 Cu1 S4",
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{
"id": "mp-1246393",
"created_at": "2022-09-04T14:39:59.058858Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n7.037186 0.000000 0.000000\n0.000000 7.083518 0.000000\n0.000000 0.000000 12.132924\nZr Cr Cu S\n4 4 4 16\ndirect\n0.992066 0.750000 0.319971 Zr\n0.007934 0.250000 0.680029 Zr\n0.507934 0.250000 0.819971 Zr\n0.492066 0.750000 0.180029 Zr\n0.135658 0.250000 0.931196 Cr\n0.864341 0.750000 0.068804 Cr\n0.364341 0.750000 0.431196 Cr\n0.635659 0.250000 0.568804 Cr\n0.214814 0.250000 0.399667 Cu\n0.785186 0.750000 0.600333 Cu\n0.285186 0.750000 0.899667 Cu\n0.714814 0.250000 0.100333 Cu\n0.212545 0.480360 0.806925 S\n0.787455 0.519640 0.193075 S\n0.287455 0.519640 0.306925 S\n0.712545 0.480360 0.693075 S\n0.712545 0.019640 0.693075 S\n0.287455 0.980360 0.306925 S\n0.787455 0.980360 0.193075 S\n0.212545 0.019640 0.806925 S\n0.905972 0.250000 0.472473 S\n0.094028 0.750000 0.527527 S\n0.594028 0.750000 0.972473 S\n0.405972 0.250000 0.027527 S\n0.177082 0.750000 0.078452 S\n0.822918 0.250000 0.921548 S\n0.322918 0.250000 0.578452 S\n0.677082 0.750000 0.421548 S\n",
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},
{
"id": "mp-1215284",
"created_at": "2022-09-04T14:40:57.394220Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.607522 3.626252 5.091313\n3.607522 -3.626252 5.091313\n3.607522 3.626252 -5.091313\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.627699 0.377699 0.250000 Cu\n0.372301 0.622301 0.750000 Cu\n0.239752 0.239438 0.000314 S\n0.739124 0.239438 0.499686 S\n0.747850 0.227014 0.979164 S\n0.747850 0.768686 0.520836 S\n0.760248 0.760562 0.999686 S\n0.260876 0.760562 0.500314 S\n0.252150 0.772986 0.020836 S\n0.252150 0.231314 0.479164 S\n",
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{
"id": "mp-1239275",
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"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n3.582813 0.000000 0.000000\n0.000000 6.058640 0.000000\n0.000000 0.044846 11.694199\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.017857 0.244617 Zr\n0.000000 0.982143 0.755383 Zr\n0.500000 0.511954 0.742375 Cr\n0.500000 0.488046 0.257625 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.182430 0.117096 S\n0.500000 0.817570 0.882904 S\n0.000000 0.656056 0.623235 S\n0.000000 0.343944 0.376765 S\n0.000000 0.643838 0.138544 S\n0.000000 0.356162 0.861456 S\n0.500000 0.174092 0.626490 S\n0.500000 0.825908 0.373510 S\n",
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},
{
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"structure_string": "Zr8 Cr8 Cu8 S32\n1.0\n11.760433 0.000000 0.000000\n0.000000 7.059517 0.000000\n0.000000 0.000000 12.452601\nZr Cr Cu S\n8 8 8 32\ndirect\n0.094383 0.905006 0.684408 Zr\n0.905617 0.094994 0.184408 Zr\n0.405617 0.905006 0.184408 Zr\n0.594383 0.094994 0.684408 Zr\n0.113381 0.390570 0.337021 Zr\n0.886619 0.609430 0.837021 Zr\n0.386619 0.390570 0.837021 Zr\n0.613381 0.609430 0.337021 Zr\n0.161826 0.630010 0.950583 Cr\n0.838174 0.369990 0.450583 Cr\n0.338174 0.630010 0.450583 Cr\n0.661826 0.369990 0.950583 Cr\n0.155441 0.130165 0.960901 Cr\n0.844559 0.869835 0.460902 Cr\n0.344559 0.130165 0.460902 Cr\n0.655441 0.869835 0.960901 Cr\n0.108169 0.370412 0.684613 Cu\n0.891831 0.629588 0.184613 Cu\n0.391831 0.370412 0.184613 Cu\n0.608169 0.629588 0.684613 Cu\n0.127278 0.889609 0.307737 Cu\n0.872722 0.110391 0.807737 Cu\n0.372722 0.889609 0.807737 Cu\n0.627278 0.110391 0.307737 Cu\n0.031260 0.876164 0.888694 S\n0.968740 0.123836 0.388694 S\n0.468740 0.876164 0.388694 S\n0.531260 0.123836 0.888694 S\n0.027274 0.369905 0.149165 S\n0.972726 0.630095 0.649165 S\n0.472726 0.369905 0.649165 S\n0.527274 0.630095 0.149165 S\n0.035495 0.384526 0.894392 S\n0.964505 0.615474 0.394392 S\n0.464505 0.384526 0.394392 S\n0.535495 0.615474 0.894392 S\n0.037300 0.848156 0.143818 S\n0.962700 0.151844 0.643818 S\n0.462700 0.848156 0.643818 S\n0.537300 0.151844 0.143818 S\n0.214926 0.882681 0.510540 S\n0.785074 0.117319 0.010540 S\n0.285074 0.882681 0.010540 S\n0.714926 0.117319 0.510540 S\n0.221615 0.376080 0.519512 S\n0.778385 0.623920 0.019512 S\n0.278384 0.376080 0.019512 S\n0.721615 0.623920 0.519512 S\n0.237604 0.131119 0.786606 S\n0.762396 0.868881 0.286606 S\n0.262396 0.131119 0.286606 S\n0.737604 0.868881 0.786606 S\n0.241968 0.632670 0.779009 S\n0.758032 0.367330 0.279009 S\n0.258032 0.632670 0.279009 S\n0.741968 0.367330 0.779009 S\n",
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{
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},
{
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{
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"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n3.567859 0.000000 0.000000\n0.000000 11.246141 0.000000\n0.000000 0.000000 12.846097\nZr Cr Cu S\n4 4 4 16\ndirect\n0.000000 0.800389 0.115986 Zr\n0.500000 0.199611 0.615986 Zr\n0.000000 0.832718 0.583524 Zr\n0.500000 0.167282 0.083524 Zr\n0.500000 0.688599 0.884651 Cr\n0.000000 0.311401 0.384651 Cr\n0.500000 0.652038 0.408723 Cr\n0.000000 0.347962 0.908723 Cr\n0.500000 0.469721 0.673895 Cu\n0.000000 0.985753 0.359248 Cu\n0.000000 0.530279 0.173895 Cu\n0.500000 0.014247 0.859248 Cu\n0.000000 0.684620 0.289717 S\n0.500000 0.775038 0.710458 S\n0.500000 0.315380 0.789717 S\n0.000000 0.224962 0.210458 S\n0.500000 0.645505 0.066688 S\n0.000000 0.838871 0.920537 S\n0.000000 0.354495 0.566688 S\n0.500000 0.161129 0.420537 S\n0.000000 0.618648 0.529483 S\n0.500000 0.872173 0.438538 S\n0.500000 0.381352 0.029483 S\n0.000000 0.127827 0.938538 S\n0.000000 0.553222 0.841109 S\n0.500000 0.951983 0.177443 S\n0.500000 0.446778 0.341109 S\n0.000000 0.048017 0.677443 S\n",
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"elements": [
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],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.317231392973292,
"density_atomic": 0.0543219844832164,
"volume": 515.4450866693028,
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"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:09.818000Z",
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},
{
"id": "mp-726391",
"created_at": "2022-09-04T14:39:59.307842Z",
"structure_string": "Zr2 Cr2 Cu4 P6 O24\n1.0\n8.844923 0.000000 0.000000\n4.350577 7.728568 0.000000\n4.325846 2.625864 7.344553\nZr Cr Cu P O\n2 2 4 6 24\ndirect\n0.862295 0.425466 0.854947 Zr\n0.141685 0.579100 0.145102 Zr\n0.643032 0.074321 0.643572 Cr\n0.356309 0.925993 0.355384 Cr\n0.214988 0.106486 0.728974 Cu\n0.610756 0.480064 0.352204 Cu\n0.385413 0.520699 0.647581 Cu\n0.858567 0.976528 0.115325 Cu\n0.539152 0.239223 0.261269 P\n0.260535 0.241366 0.964930 P\n0.967447 0.237876 0.530369 P\n0.033077 0.763805 0.465407 P\n0.737341 0.761597 0.037112 P\n0.456270 0.757814 0.741295 P\n0.473378 0.945145 0.692834 O\n0.867932 0.929704 0.501284 O\n0.723483 0.237586 0.094126 O\n0.687691 0.929639 0.880026 O\n0.384744 0.417251 0.205754 O\n0.569763 0.250376 0.413950 O\n0.097139 0.245224 0.936771 O\n0.418633 0.254824 0.775382 O\n0.004590 0.582634 0.622432 O\n0.779274 0.242224 0.559380 O\n0.051949 0.759109 0.283269 O\n0.799622 0.578230 0.007574 O\n0.205716 0.421802 0.995073 O\n0.961415 0.241250 0.710112 O\n0.218856 0.757190 0.447301 O\n0.995356 0.417833 0.374622 O\n0.579715 0.745882 0.224914 O\n0.900164 0.763904 0.063029 O\n0.432837 0.747713 0.584449 O\n0.625271 0.594643 0.785919 O\n0.309018 0.069665 0.120269 O\n0.282376 0.745225 0.908687 O\n0.128732 0.068854 0.496881 O\n0.505077 0.064956 0.313091 O\n",
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"formula_full": "Zr2 Cr2 Cu4 P6 O24",
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"updated_at": "2021-11-28T01:34:43.222000Z",
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}
]
}