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{
"id": "mp-1234089",
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"structure_string": "K2 Mg1 Nb2 P2 C2 O14\n1.0\n9.622433 0.334538 0.035631\n0.199267 6.771981 0.306346\n0.247916 0.248932 5.382988\nK Mg Nb P C O\n2 1 2 2 2 14\ndirect\n0.195570 0.475509 0.296919 K\n0.772369 0.927608 0.768841 K\n0.214911 0.978253 0.176245 Mg\n0.364590 0.775820 0.786156 Nb\n0.654100 0.271377 0.221401 Nb\n0.417590 0.271280 0.744918 P\n0.572199 0.771179 0.301928 P\n0.099067 0.775849 0.696689 C\n0.923122 0.202541 0.236124 C\n0.055382 0.163242 0.251661 O\n0.144503 0.794719 0.925930 O\n0.196946 0.818954 0.515859 O\n0.325722 0.096396 0.855870 O\n0.327763 0.466834 0.780131 O\n0.426061 0.795608 0.183759 O\n0.452502 0.251319 0.464358 O\n0.555433 0.759584 0.592306 O\n0.552437 0.266118 0.888701 O\n0.661684 0.948713 0.221074 O\n0.649061 0.577749 0.221198 O\n0.839712 0.212255 0.436168 O\n0.861803 0.237458 0.026956 O\n0.987473 0.709417 0.656809 O\n",
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"formula_full": "K2 Mg1 Nb2 P2 C2 O14",
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{
"id": "mp-254",
"created_at": "2022-09-04T14:48:10.783772Z",
"structure_string": "Nd6 F18\n1.0\n3.544094 -6.138551 0.000000\n3.544094 6.138551 0.000000\n0.000000 0.000000 7.276727\nNd F\n6 18\ndirect\n0.344250 0.344250 0.750000 Nd\n0.000000 0.655750 0.750000 Nd\n0.655750 0.000000 0.750000 Nd\n0.655750 0.655750 0.250000 Nd\n0.000000 0.344250 0.250000 Nd\n0.344250 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.816801 F\n0.666667 0.333333 0.683199 F\n0.666667 0.333333 0.183199 F\n0.333333 0.666667 0.316801 F\n0.308786 0.936589 0.580144 F\n0.063411 0.372197 0.580144 F\n0.627803 0.691214 0.580144 F\n0.372197 0.063411 0.919856 F\n0.691214 0.627803 0.919856 F\n0.936589 0.308786 0.919856 F\n0.691214 0.063411 0.419856 F\n0.936589 0.627803 0.419856 F\n0.372197 0.308786 0.419856 F\n0.627803 0.936589 0.080144 F\n0.308786 0.372197 0.080144 F\n0.063411 0.691214 0.080144 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Nd6 F18",
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"spacegroup": 165
},
{
"id": "mp-1105933",
"created_at": "2022-09-04T14:48:06.463363Z",
"structure_string": "La4 Cr4 Se12\n1.0\n4.006468 0.000000 0.000000\n0.000000 8.249370 0.000000\n0.000000 0.000000 13.840505\nLa Cr Se\n4 4 12\ndirect\n0.250000 0.095029 0.828865 La\n0.250000 0.595029 0.671135 La\n0.750000 0.904971 0.171135 La\n0.750000 0.404971 0.328865 La\n0.250000 0.339006 0.051977 Cr\n0.250000 0.839006 0.448023 Cr\n0.750000 0.660994 0.948023 Cr\n0.750000 0.160994 0.551977 Cr\n0.250000 0.191501 0.212209 Se\n0.250000 0.691501 0.287791 Se\n0.750000 0.808499 0.787791 Se\n0.750000 0.308499 0.712209 Se\n0.250000 0.340278 0.496425 Se\n0.250000 0.840278 0.003575 Se\n0.750000 0.659722 0.503575 Se\n0.750000 0.159722 0.996425 Se\n0.250000 0.487487 0.893789 Se\n0.250000 0.987487 0.606211 Se\n0.750000 0.512513 0.106211 Se\n0.750000 0.012513 0.393789 Se\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-La-Se",
"density": 6.211503881673184,
"density_atomic": 0.04372155481084564,
"volume": 457.44027371686167,
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"formula_full": "La4 Cr4 Se12",
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"spacegroup": 62
},
{
"id": "mp-1221122",
"created_at": "2022-09-04T14:48:11.692814Z",
"structure_string": "Na1 Bi1 S2\n1.0\n4.088437 0.000000 0.000000\n0.000000 4.088437 0.000000\n0.000000 0.000000 5.567726\nNa Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.283178432570117,
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"volume": 93.06630563244518,
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"formula_full": "Na1 Bi1 S2",
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"updated_at": "2021-11-28T01:38:28.342000Z",
"spacegroup": 123
},
{
"id": "mp-1335998",
"created_at": "2022-09-04T14:47:59.725745Z",
"structure_string": "Ir12 C32 O32\n1.0\n9.835263 0.000000 0.000000\n-4.814947 8.617750 0.000000\n-2.137509 -4.509437 15.098386\nIr C O\n12 32 32\ndirect\n0.414693 0.167211 0.749256 Ir\n0.517010 0.538431 0.214052 Ir\n0.251541 0.731448 0.285599 Ir\n0.417849 0.724760 0.121773 Ir\n0.585307 0.832789 0.250744 Ir\n0.348494 0.542705 0.378368 Ir\n0.651506 0.457295 0.621632 Ir\n0.748459 0.268552 0.714401 Ir\n0.582151 0.275240 0.878227 Ir\n0.182102 0.433130 0.250985 Ir\n0.482990 0.461569 0.785948 Ir\n0.817898 0.566870 0.749015 Ir\n0.500038 0.661061 0.739764 C\n0.286410 0.388132 0.873141 C\n0.368723 0.634067 0.476393 C\n0.996624 0.603599 0.794690 C\n0.533950 0.071384 0.822653 C\n0.901344 0.242320 0.760837 C\n0.631277 0.365933 0.523607 C\n0.393657 0.359852 0.677373 C\n0.238083 0.841364 0.373002 C\n0.100057 0.490130 0.371583 C\n0.797669 0.964219 0.170346 C\n0.499962 0.338939 0.260236 C\n0.606342 0.640148 0.322627 C\n0.761917 0.158636 0.626998 C\n0.098656 0.757680 0.239163 C\n0.103039 0.211567 0.293506 C\n0.633465 0.968427 0.328941 C\n0.270151 0.332159 0.446925 C\n0.366535 0.031573 0.671059 C\n0.899943 0.509870 0.628417 C\n0.275571 0.718643 0.053678 C\n0.713590 0.611868 0.126859 C\n0.202331 0.035781 0.829654 C\n0.466050 0.928616 0.177347 C\n0.729849 0.667841 0.553075 C\n0.003376 0.396401 0.205310 C\n0.389120 0.155846 0.976820 C\n0.896961 0.788433 0.706494 C\n0.610880 0.844154 0.023180 C\n0.641577 0.527624 0.871125 C\n0.724429 0.281357 0.946323 C\n0.358423 0.472376 0.128875 C\n0.293411 0.358068 0.644200 O\n0.058176 0.076274 0.317236 O\n0.941824 0.923726 0.682764 O\n0.029836 0.579447 0.573109 O\n0.185967 0.708996 0.013127 O\n0.389849 0.697117 0.533075 O\n0.706589 0.641932 0.355800 O\n0.773675 0.094341 0.573781 O\n0.495834 0.936856 0.854880 O\n0.074243 0.957855 0.879471 O\n0.894076 0.373185 0.180434 O\n0.504878 0.777491 0.709471 O\n0.610151 0.302883 0.466925 O\n0.833272 0.659647 0.071039 O\n0.215299 0.200894 0.486919 O\n0.337610 0.956168 0.620043 O\n0.105924 0.626815 0.819566 O\n0.226325 0.905659 0.426219 O\n0.784701 0.799106 0.513081 O\n0.504166 0.063144 0.145120 O\n0.662390 0.043832 0.379957 O\n0.657543 0.601108 0.926021 O\n0.270775 0.077298 0.034646 O\n0.729225 0.922702 0.965354 O\n0.342457 0.398892 0.073979 O\n0.970164 0.420553 0.426891 O\n0.166728 0.340353 0.928961 O\n0.814033 0.291004 0.986873 O\n0.009937 0.778365 0.209694 O\n0.925757 0.042145 0.120529 O\n0.495122 0.222509 0.290529 O\n0.990063 0.221635 0.790306 O\n",
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],
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"volume": 1279.7065503954975,
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"formula_full": "Ir12 C32 O32",
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"energy": -459.27669079,
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"spacegroup": 2
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{
"id": "mp-651997",
"created_at": "2022-09-04T14:48:08.668324Z",
"structure_string": "Fe12 Ge8 O32\n1.0\n8.471589 0.000000 0.000000\n0.000000 8.627237 0.000000\n0.000000 4.337333 8.272970\nFe Ge O\n12 8 32\ndirect\n0.883442 0.657400 0.636905 Fe\n0.359297 0.928151 0.109884 Fe\n0.114860 0.194892 0.127056 Fe\n0.383442 0.342600 0.863095 Fe\n0.116558 0.342600 0.363095 Fe\n0.640703 0.071849 0.890116 Fe\n0.614860 0.805108 0.372944 Fe\n0.140703 0.928151 0.609884 Fe\n0.616558 0.657400 0.136905 Fe\n0.885140 0.805108 0.872944 Fe\n0.385140 0.194892 0.627056 Fe\n0.859297 0.071849 0.390116 Fe\n0.248347 0.629330 0.988286 Ge\n0.748347 0.370670 0.511714 Ge\n0.751653 0.370670 0.011714 Ge\n0.251653 0.629330 0.488286 Ge\n0.480288 0.219988 0.266601 Ge\n0.519712 0.780012 0.733399 Ge\n0.980288 0.780012 0.233399 Ge\n0.019712 0.219988 0.766601 Ge\n0.621907 0.051856 0.364551 O\n0.650894 0.565996 0.385082 O\n0.849106 0.565996 0.885082 O\n0.878093 0.051856 0.864551 O\n0.108731 0.591600 0.360170 O\n0.627075 0.707169 0.615288 O\n0.902769 0.912970 0.627145 O\n0.097231 0.087030 0.372855 O\n0.119293 0.796902 0.860127 O\n0.349106 0.434004 0.614918 O\n0.880707 0.203098 0.139873 O\n0.608731 0.408400 0.139830 O\n0.372925 0.292831 0.384712 O\n0.872925 0.707169 0.115288 O\n0.368730 0.702976 0.098483 O\n0.131270 0.702976 0.598483 O\n0.402769 0.087030 0.872855 O\n0.631270 0.297024 0.901517 O\n0.380707 0.796902 0.360127 O\n0.378093 0.948144 0.635449 O\n0.139643 0.172940 0.631841 O\n0.639643 0.827060 0.868159 O\n0.868730 0.297024 0.401517 O\n0.860357 0.827060 0.368159 O\n0.121907 0.948144 0.135449 O\n0.150894 0.434004 0.114918 O\n0.619293 0.203098 0.639873 O\n0.891269 0.408400 0.639830 O\n0.127075 0.292831 0.884712 O\n0.360357 0.172940 0.131841 O\n0.597231 0.912970 0.127145 O\n0.391269 0.591600 0.860170 O\n",
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{
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"created_at": "2022-09-04T14:48:00.633117Z",
"structure_string": "Ti8 Zn2 O12\n1.0\n1.475290 -4.942255 0.000000\n1.475290 4.942255 0.000000\n0.000000 0.000000 15.101893\nTi Zn O\n8 2 12\ndirect\n0.146567 0.853433 0.039734 Ti\n0.598658 0.401342 0.629696 Ti\n0.853433 0.146567 0.960266 Ti\n0.401342 0.598658 0.370304 Ti\n0.146567 0.853433 0.460266 Ti\n0.853433 0.146567 0.539734 Ti\n0.401342 0.598658 0.129696 Ti\n0.598658 0.401342 0.870304 Ti\n0.343125 0.656875 0.750000 Zn\n0.656875 0.343125 0.250000 Zn\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.958242 0.041758 0.840641 O\n0.041758 0.958242 0.159359 O\n0.041758 0.958242 0.340641 O\n0.958242 0.041758 0.659359 O\n0.234101 0.765899 0.906127 O\n0.765899 0.234101 0.093873 O\n0.765899 0.234101 0.406127 O\n0.234101 0.765899 0.593873 O\n0.690435 0.309565 0.750000 O\n0.309565 0.690435 0.250000 O\n",
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{
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"structure_string": "Pr2 Cu4 Sn4\n1.0\n4.479843 0.000000 0.000000\n0.000000 4.479843 0.000000\n0.000000 0.000000 10.689287\nPr Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.237104 Pr\n0.500000 0.000000 0.762896 Pr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.635241 Cu\n0.500000 0.000000 0.364759 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.872443 Sn\n0.500000 0.000000 0.127557 Sn\n",
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{
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