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{
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{
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{
"id": "mp-1080636",
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"structure_string": "Ce24 Se48\n1.0\n6.667404 11.548283 10.769790\n-13.334808 -0.000000 10.769790\n6.667404 -11.548283 10.769790\nCe Se\n24 48\ndirect\n0.815288 0.004713 0.770600 Ce\n0.004713 0.770600 0.815288 Ce\n0.770600 0.815288 0.004713 Ce\n0.184712 0.995287 0.229400 Ce\n0.995287 0.229400 0.184712 Ce\n0.229400 0.184712 0.995287 Ce\n0.636596 0.326456 0.826951 Ce\n0.326456 0.826951 0.636596 Ce\n0.826951 0.636596 0.326456 Ce\n0.363404 0.673544 0.173049 Ce\n0.673544 0.173049 0.363404 Ce\n0.173049 0.363404 0.673544 Ce\n0.573252 0.114210 0.641423 Ce\n0.114210 0.641423 0.573252 Ce\n0.641423 0.573252 0.114210 Ce\n0.426748 0.885790 0.358577 Ce\n0.885790 0.358577 0.426748 Ce\n0.358577 0.426748 0.885790 Ce\n0.906049 0.292631 0.722491 Ce\n0.292631 0.722491 0.906049 Ce\n0.722491 0.906049 0.292631 Ce\n0.093951 0.707369 0.277509 Ce\n0.707369 0.277509 0.093951 Ce\n0.277509 0.093951 0.707369 Ce\n0.872436 0.145746 0.782897 Se\n0.145746 0.782897 0.872436 Se\n0.782897 0.872436 0.145746 Se\n0.127564 0.854254 0.217103 Se\n0.854254 0.217103 0.127564 Se\n0.217103 0.127564 0.854254 Se\n0.585609 0.245144 0.715551 Se\n0.245144 0.715551 0.585609 Se\n0.715551 0.585609 0.245144 Se\n0.414391 0.754856 0.284449 Se\n0.754856 0.284449 0.414391 Se\n0.284449 0.414391 0.754856 Se\n0.094126 0.262239 0.054624 Se\n0.262239 0.054624 0.094126 Se\n0.054624 0.094126 0.262239 Se\n0.905874 0.737761 0.945376 Se\n0.737761 0.945376 0.905874 Se\n0.945376 0.905874 0.737761 Se\n0.662054 0.228969 0.959422 Se\n0.228969 0.959422 0.662054 Se\n0.959422 0.662054 0.228969 Se\n0.337946 0.771031 0.040578 Se\n0.771031 0.040578 0.337946 Se\n0.040578 0.337946 0.771031 Se\n0.560885 0.145897 0.483956 Se\n0.145897 0.483956 0.560885 Se\n0.483956 0.560885 0.145897 Se\n0.439115 0.854103 0.516044 Se\n0.854103 0.516044 0.439115 Se\n0.516044 0.439115 0.854103 Se\n0.944042 0.296647 0.564371 Se\n0.296647 0.564371 0.944042 Se\n0.564371 0.944042 0.296647 Se\n0.055958 0.703353 0.435629 Se\n0.703353 0.435629 0.055958 Se\n0.435629 0.055958 0.703353 Se\n0.705895 0.016054 0.663237 Se\n0.016054 0.663237 0.705895 Se\n0.663237 0.705895 0.016054 Se\n0.294105 0.983946 0.336763 Se\n0.983946 0.336763 0.294105 Se\n0.336763 0.294105 0.983946 Se\n0.774118 0.385998 0.765446 Se\n0.385998 0.765446 0.774118 Se\n0.765446 0.774118 0.385998 Se\n0.225882 0.614002 0.234554 Se\n0.614002 0.234554 0.225882 Se\n0.234554 0.225882 0.614002 Se\n",
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{
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{
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"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.081755\n7.940722 0.077569 0.000000\n0.095373 9.430016 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.153001 0.870388 Mg\n0.250000 0.661579 0.305630 Cd\n0.250000 0.120497 0.193832 Cd\n0.750000 0.419377 0.629415 Cd\n0.750000 0.770774 0.809088 Cd\n0.485280 0.501741 0.003924 Cu\n0.993975 0.011670 0.510108 Cu\n0.014720 0.501741 0.003924 Cu\n0.506025 0.011670 0.510108 Cu\n0.250000 0.616255 0.632925 As\n0.250000 0.129601 0.858321 As\n0.750000 0.359976 0.324426 As\n0.750000 0.867649 0.160029 As\n0.250000 0.760387 0.026032 H\n0.250000 0.252108 0.460717 H\n0.750000 0.317556 0.056966 H\n0.750000 0.768583 0.521996 H\n0.517750 0.341137 0.222164 O\n0.985320 0.875961 0.263011 O\n0.015984 0.576122 0.738952 O\n0.485938 0.128618 0.753644 O\n0.484016 0.576122 0.738952 O\n0.014062 0.128618 0.753644 O\n0.982250 0.341137 0.222164 O\n0.514680 0.875961 0.263011 O\n0.250000 0.480369 0.492648 O\n0.250000 0.964349 0.978104 O\n0.750000 0.549338 0.412484 O\n0.750000 0.037606 0.047109 O\n0.250000 0.818507 0.560262 O\n0.250000 0.305377 0.966270 O\n0.750000 0.209180 0.469897 O\n0.750000 0.695235 0.040072 O\n0.250000 0.642889 0.066747 O\n0.250000 0.130223 0.439562 O\n0.750000 0.373029 0.961126 O\n0.750000 0.868912 0.582348 O\n",
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"structure_string": "Lu3 In3 Ni3\n1.0\n3.704900 -6.417074 0.000000\n3.704900 6.417074 0.000000\n0.000000 0.000000 3.676006\nLu In Ni\n3 3 3\ndirect\n0.589952 0.000000 0.000000 Lu\n0.000000 0.589952 0.000000 Lu\n0.410048 0.410048 0.000000 Lu\n0.257209 0.000000 0.500000 In\n0.000000 0.257209 0.500000 In\n0.742791 0.742791 0.500000 In\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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"In",
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],
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"density": 9.931765828984942,
"density_atomic": 0.05148998489275775,
"volume": 174.79127288044478,
"volume_molar": 11.695751654506768,
"formula_full": "Lu3 In3 Ni3",
"formula_reduced": "LuInNi",
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"updated_at": "2021-11-28T01:35:02.867000Z",
"spacegroup": 189
},
{
"id": "mp-768200",
"created_at": "2022-09-04T14:40:39.015035Z",
"structure_string": "Li4 Ho2 P2 C2 O14\n1.0\n6.774727 0.000000 0.000000\n0.000000 4.922174 0.000000\n0.000000 0.435060 8.978860\nLi Ho P C O\n4 2 2 2 14\ndirect\n0.983628 0.792261 0.793516 Li\n0.516372 0.792261 0.793516 Li\n0.483628 0.207739 0.206484 Li\n0.016372 0.207739 0.206484 Li\n0.250000 0.253503 0.640039 Ho\n0.750000 0.746497 0.359961 Ho\n0.750000 0.277354 0.590165 P\n0.250000 0.722646 0.409835 P\n0.250000 0.260683 0.943301 C\n0.750000 0.739317 0.056699 C\n0.750000 0.720778 0.916528 O\n0.250000 0.026895 0.878816 O\n0.250000 0.478626 0.851183 O\n0.935161 0.146297 0.663154 O\n0.564839 0.146297 0.663154 O\n0.250000 0.764427 0.582743 O\n0.750000 0.591228 0.602963 O\n0.250000 0.408772 0.397037 O\n0.750000 0.235573 0.417257 O\n0.435161 0.853703 0.336846 O\n0.064839 0.853703 0.336846 O\n0.750000 0.521374 0.148817 O\n0.750000 0.973105 0.121184 O\n0.250000 0.279222 0.083472 O\n",
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"elements": [
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"density_atomic": 0.08015696783982379,
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"formula_full": "Li4 Ho2 P2 C2 O14",
"formula_reduced": "Li2HoPCO7",
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"updated_at": "2021-11-28T01:35:07.702000Z",
"spacegroup": 11
},
{
"id": "mp-561352",
"created_at": "2022-09-04T14:40:35.877360Z",
"structure_string": "Ba2 Na4 Ti4 Si8 O28\n1.0\n-4.108444 5.268529 7.030110\n4.108444 -5.268529 7.030110\n4.108444 5.268529 -7.030110\nBa Na Ti Si O\n2 4 4 8 28\ndirect\n0.001389 0.728313 0.226924 Ba\n0.998611 0.225534 0.726924 Ba\n0.000000 0.978350 0.978350 Na\n0.593231 0.812151 0.718921 Na\n0.406769 0.125690 0.218921 Na\n0.500000 0.978350 0.478350 Na\n0.217682 0.171803 0.454122 Ti\n0.782318 0.236440 0.954122 Ti\n0.780861 0.737038 0.456177 Ti\n0.219139 0.675316 0.956177 Ti\n0.616118 0.432362 0.758322 Si\n0.826198 0.537422 0.653209 Si\n0.173802 0.827011 0.711224 Si\n0.174039 0.432362 0.316244 Si\n0.615788 0.827011 0.153209 Si\n0.383882 0.142204 0.816244 Si\n0.384212 0.537422 0.211224 Si\n0.825961 0.142204 0.258322 Si\n0.183169 0.266298 0.317417 O\n0.216413 0.463379 0.746966 O\n0.448882 0.266298 0.583129 O\n0.551118 0.134248 0.817417 O\n0.184870 0.831028 0.884886 O\n0.815130 0.700017 0.646159 O\n0.661750 0.487012 0.647863 O\n0.796617 0.041134 0.744518 O\n0.821271 0.341992 0.448766 O\n0.019330 0.878947 0.621652 O\n0.606774 0.627495 0.948766 O\n0.980670 0.602322 0.859617 O\n0.242705 0.602322 0.121652 O\n0.446142 0.831028 0.146159 O\n0.240438 0.092327 0.612561 O\n0.979767 0.092327 0.351889 O\n0.660851 0.986113 0.147863 O\n0.178729 0.627495 0.520721 O\n0.393226 0.341992 0.020721 O\n0.020233 0.372122 0.112561 O\n0.816831 0.134248 0.083129 O\n0.783587 0.530554 0.246966 O\n0.759562 0.372122 0.851889 O\n0.757295 0.878947 0.359617 O\n0.553858 0.700017 0.384886 O\n0.338250 0.986113 0.825262 O\n0.339149 0.487012 0.325262 O\n0.203383 0.947901 0.244518 O\n",
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"O"
],
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"density": 3.3576040149768267,
"density_atomic": 0.07557340208075664,
"volume": 608.6797568123911,
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"formula_full": "Ba2 Na4 Ti4 Si8 O28",
"formula_reduced": "BaNa2Ti2(Si2O7)2",
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"energy": -370.80401366,
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"updated_at": "2021-11-28T01:35:02.705000Z",
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}
]
}