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{
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{
"id": "mp-555582",
"created_at": "2022-09-04T14:42:39.953799Z",
"structure_string": "C24 Se2 F20\n1.0\n7.630529 0.000000 0.000000\n0.000000 9.460973 0.000000\n0.000000 2.723767 9.244474\nC Se F\n24 2 20\ndirect\n0.336905 0.453012 0.701282 C\n0.306088 0.545302 0.788455 C\n0.635050 0.434260 0.169640 C\n0.450211 0.927938 0.886483 C\n0.200755 0.377696 0.655923 C\n0.570514 0.095024 0.617426 C\n0.682011 0.993479 0.709089 C\n0.530499 0.600222 0.300765 C\n0.806088 0.454698 0.211545 C\n0.122263 0.089209 0.155454 C\n0.622263 0.910791 0.844546 C\n0.182011 0.006521 0.290911 C\n0.700755 0.622304 0.344077 C\n0.898148 0.885216 0.342584 C\n0.839791 0.972574 0.208036 C\n0.398148 0.114784 0.657416 C\n0.996671 0.492679 0.785685 C\n0.030499 0.399778 0.699235 C\n0.339791 0.027426 0.791964 C\n0.836905 0.546988 0.298718 C\n0.135050 0.565740 0.830360 C\n0.496671 0.507321 0.214315 C\n0.070514 0.904976 0.382574 C\n0.950211 0.072062 0.113517 C\n0.244942 0.255427 0.529811 Se\n0.744942 0.744573 0.470189 Se\n0.672763 0.962051 0.165918 F\n0.847372 0.974340 0.667869 F\n0.003885 0.561415 0.339807 F\n0.603459 0.342850 0.088126 F\n0.831819 0.512589 0.826692 F\n0.890786 0.153163 0.983719 F\n0.940053 0.382725 0.169905 F\n0.103459 0.657150 0.911874 F\n0.347372 0.025660 0.332131 F\n0.893047 0.331903 0.657224 F\n0.390786 0.846837 0.016281 F\n0.172763 0.037949 0.834082 F\n0.229604 0.186886 0.066715 F\n0.440053 0.617275 0.830095 F\n0.503885 0.438585 0.660193 F\n0.393047 0.668097 0.342776 F\n0.634414 0.174108 0.487978 F\n0.134414 0.825892 0.512022 F\n0.729604 0.813114 0.933285 F\n0.331819 0.487411 0.173308 F\n",
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"elements": [
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"F"
],
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"density": 2.0555717906674458,
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"formula_full": "C24 Se2 F20",
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"formula_anonymous": "AB10C12",
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"updated_at": "2021-11-28T01:35:51.989000Z",
"spacegroup": 4
},
{
"id": "mp-1214875",
"created_at": "2022-09-04T14:42:39.957159Z",
"structure_string": "Al4 Ga4 Br16\n1.0\n7.640176 0.000000 0.000000\n0.000000 10.187198 0.000000\n0.000000 0.000000 10.334890\nAl Ga Br\n4 4 16\ndirect\n0.323154 0.250000 0.250000 Al\n0.676846 0.750000 0.750000 Al\n0.176846 0.750000 0.250000 Al\n0.823154 0.250000 0.750000 Al\n0.250000 0.000000 0.678446 Ga\n0.750000 0.000000 0.321554 Ga\n0.250000 0.500000 0.821554 Ga\n0.750000 0.500000 0.178446 Ga\n0.157276 0.181243 0.551656 Br\n0.842724 0.818757 0.448344 Br\n0.342724 0.818757 0.551656 Br\n0.342724 0.681243 0.948344 Br\n0.657276 0.181243 0.448344 Br\n0.657276 0.318757 0.051656 Br\n0.157276 0.318757 0.948344 Br\n0.842724 0.681243 0.051656 Br\n0.996489 0.044047 0.185702 Br\n0.003511 0.955953 0.814298 Br\n0.503511 0.955953 0.185702 Br\n0.503511 0.544047 0.314298 Br\n0.496489 0.044047 0.814298 Br\n0.496489 0.455953 0.685702 Br\n0.996489 0.455953 0.314298 Br\n0.003511 0.544047 0.685702 Br\n",
"nsites": 24,
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"elements": [
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"Ga",
"Br"
],
"chemical_system": "Al-Br-Ga",
"density": 3.4377394390966205,
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"volume": 804.3850103484508,
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"formula_full": "Al4 Ga4 Br16",
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"updated_at": "2021-11-28T01:35:55.984000Z",
"spacegroup": 52
},
{
"id": "mp-1101365",
"created_at": "2022-09-04T14:42:39.962690Z",
"structure_string": "V9 P16 O56\n1.0\n10.825968 -0.175427 0.189207\n-3.129693 9.309188 0.198629\n5.130200 3.133837 11.452693\nV P O\n9 16 56\ndirect\n0.060215 0.054701 0.186733 V\n0.205883 0.809645 0.572928 V\n0.437533 0.446209 0.298714 V\n0.292932 0.699908 0.932324 V\n0.500000 0.500000 0.500000 V\n0.707068 0.300092 0.067676 V\n0.562467 0.553791 0.701286 V\n0.794117 0.190355 0.427072 V\n0.939785 0.945299 0.813267 V\n0.052375 0.731486 0.171034 P\n0.089860 0.273170 0.370903 P\n0.265626 0.958757 0.770179 P\n0.192073 0.140930 0.524204 P\n0.451451 0.764809 0.341448 P\n0.231092 0.538236 0.729102 P\n0.406525 0.218321 0.132619 P\n0.685324 0.627634 0.014752 P\n0.314676 0.372366 0.985248 P\n0.593475 0.781679 0.867381 P\n0.768908 0.461764 0.270898 P\n0.548549 0.235191 0.658552 P\n0.807927 0.859070 0.475796 P\n0.734374 0.041243 0.229821 P\n0.910140 0.726831 0.629097 P\n0.947625 0.268514 0.828966 P\n0.076906 0.894632 0.120454 O\n0.127039 0.679579 0.056597 O\n0.091731 0.694360 0.262923 O\n0.047820 0.705048 0.542496 O\n0.030797 0.203105 0.289905 O\n0.177482 0.221639 0.037928 O\n0.278942 0.506509 0.009150 O\n0.108595 0.944638 0.837585 O\n0.238717 0.410241 0.309849 O\n0.105351 0.146919 0.448156 O\n0.405281 0.762123 0.249766 O\n0.181224 0.607754 0.651564 O\n0.405989 0.357791 0.054714 O\n0.085705 0.107895 0.653718 O\n0.251427 0.091398 0.194644 O\n0.377593 0.827911 0.442396 O\n0.283634 0.886864 0.666954 O\n0.124438 0.363453 0.789495 O\n0.232603 0.610319 0.826116 O\n0.439976 0.604244 0.399723 O\n0.585706 0.598585 0.147079 O\n0.325737 0.301041 0.472946 O\n0.242348 0.015892 0.494810 O\n0.323361 0.895889 0.844940 O\n0.535840 0.183852 0.050892 O\n0.463918 0.284307 0.216083 O\n0.629148 0.865500 0.292763 O\n0.388253 0.539830 0.653806 O\n0.611747 0.460170 0.346194 O\n0.370852 0.134500 0.707237 O\n0.536082 0.715693 0.783917 O\n0.464160 0.816148 0.949108 O\n0.676639 0.104111 0.155060 O\n0.757652 0.984108 0.505190 O\n0.674263 0.698959 0.527054 O\n0.414294 0.401415 0.852921 O\n0.560024 0.395756 0.600277 O\n0.767397 0.389681 0.173884 O\n0.875562 0.636547 0.210505 O\n0.716366 0.113136 0.333046 O\n0.622407 0.172089 0.557604 O\n0.748573 0.908602 0.805356 O\n0.914295 0.892105 0.346282 O\n0.594011 0.642209 0.945286 O\n0.818776 0.392246 0.348436 O\n0.594719 0.237877 0.750234 O\n0.894649 0.853081 0.551844 O\n0.761283 0.589759 0.690151 O\n0.891405 0.055362 0.162415 O\n0.721058 0.493491 0.990850 O\n0.822518 0.778361 0.962072 O\n0.969203 0.796895 0.710095 O\n0.952180 0.294952 0.457504 O\n0.908269 0.305640 0.737077 O\n0.872961 0.320421 0.943403 O\n0.923094 0.105368 0.879546 O\n",
"nsites": 81,
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],
"chemical_system": "O-P-V",
"density": 2.718331814915941,
"density_atomic": 0.07167404985268923,
"volume": 1130.1161322190985,
"volume_molar": 8.402121510333558,
"formula_full": "V9 P16 O56",
"formula_reduced": "V9(P2O7)8",
"formula_anonymous": "A9B16C56",
"energy": -654.1336583900002,
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"updated_at": "2021-11-28T01:35:50.533000Z",
"spacegroup": 2
},
{
"id": "mp-772551",
"created_at": "2022-09-04T14:42:39.952253Z",
"structure_string": "Na4 Ni2 As2 C2 O14\n1.0\n6.711995 0.000000 0.000000\n0.000000 5.281031 0.000000\n0.000000 0.385786 9.109035\nNa Ni As C O\n4 2 2 2 14\ndirect\n0.504737 0.767242 0.767146 Na\n0.995263 0.767242 0.767146 Na\n0.495263 0.232758 0.232854 Na\n0.004737 0.232758 0.232854 Na\n0.250000 0.214409 0.652667 Ni\n0.750000 0.785591 0.347333 Ni\n0.750000 0.290463 0.573073 As\n0.250000 0.709537 0.426927 As\n0.250000 0.280541 0.922268 C\n0.750000 0.719459 0.077732 C\n0.750000 0.712581 0.939927 O\n0.250000 0.063017 0.858019 O\n0.250000 0.476670 0.833072 O\n0.950013 0.208667 0.682298 O\n0.549987 0.208667 0.682298 O\n0.250000 0.845739 0.594058 O\n0.750000 0.620877 0.543667 O\n0.250000 0.379123 0.456333 O\n0.750000 0.154261 0.405942 O\n0.450013 0.791333 0.317702 O\n0.049987 0.791333 0.317702 O\n0.750000 0.523330 0.166928 O\n0.750000 0.936983 0.141981 O\n0.250000 0.287419 0.060073 O\n",
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"volume": 322.88116527016945,
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"formula_full": "Na4 Ni2 As2 C2 O14",
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"energy": -156.27068647,
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{
"id": "mp-1044930",
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"structure_string": "Mg6 Sn12 O24\n1.0\n3.271814 5.878737 0.000000\n-3.271814 5.878737 0.000000\n0.000000 0.119660 15.760851\nMg Sn O\n6 12 24\ndirect\n0.165348 0.165348 0.042785 Mg\n0.489440 0.489440 0.379461 Mg\n0.830987 0.830987 0.331905 Mg\n0.818226 0.818226 0.716422 Mg\n0.503199 0.503199 0.002654 Mg\n0.515954 0.515954 0.618892 Mg\n0.664698 0.664698 0.166096 Sn\n0.170944 0.657917 0.165566 Sn\n0.004902 0.004902 0.499678 Sn\n0.657917 0.170944 0.165566 Sn\n0.515648 0.001317 0.499139 Sn\n0.170454 0.170454 0.667215 Sn\n0.163230 0.163230 0.288811 Sn\n0.335508 0.335508 0.837238 Sn\n0.001317 0.515648 0.499139 Sn\n0.827312 0.332945 0.835266 Sn\n0.332945 0.827312 0.835266 Sn\n0.837317 0.837317 0.947655 Sn\n0.341566 0.341566 0.077648 O\n0.515506 0.515506 0.248155 O\n0.811650 0.357304 0.088839 O\n0.357304 0.811650 0.088839 O\n0.689932 0.689932 0.421255 O\n0.971886 0.543729 0.240233 O\n0.813390 0.813390 0.583764 O\n0.543729 0.971886 0.240233 O\n0.833383 0.833383 0.096463 O\n0.142014 0.642173 0.410342 O\n0.642173 0.142014 0.410342 O\n0.966654 0.966654 0.240725 O\n0.995132 0.995132 0.768165 O\n0.365868 0.840441 0.568168 O\n0.840441 0.365868 0.568168 O\n0.146329 0.146329 0.910454 O\n0.181779 0.181779 0.439471 O\n0.494040 0.960317 0.762127 O\n0.960317 0.494040 0.762127 O\n0.339386 0.339386 0.571774 O\n0.676367 0.214216 0.920737 O\n0.214216 0.676367 0.920737 O\n0.512120 0.512120 0.752424 O\n0.631069 0.631069 0.909806 O\n",
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{
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"structure_string": "Ce4 Cu4\n1.0\n4.199662 0.000000 0.000000\n0.000000 6.148626 0.000000\n0.000000 0.000000 7.044317\nCe Cu\n4 4\ndirect\n0.750000 0.353699 0.332479 Ce\n0.250000 0.853699 0.167521 Ce\n0.250000 0.646301 0.667521 Ce\n0.750000 0.146301 0.832479 Ce\n0.250000 0.105051 0.540656 Cu\n0.750000 0.894949 0.459344 Cu\n0.250000 0.394949 0.040656 Cu\n0.750000 0.605051 0.959344 Cu\n",
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"formula_full": "Ce4 Cu4",
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{
"id": "mp-1176729",
"created_at": "2022-09-04T14:42:40.224583Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n2.544219 5.411231 0.000000\n-2.544219 5.411231 0.000000\n0.000000 2.611929 6.602507\nLi Fe O F\n2 4 4 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.787153 0.830177 0.869688 Fe\n0.830177 0.787153 0.369688 Fe\n0.169823 0.212847 0.630312 Fe\n0.212847 0.169823 0.130312 Fe\n0.975637 0.626891 0.634541 O\n0.626891 0.975637 0.134541 O\n0.373109 0.024363 0.865459 O\n0.024363 0.373109 0.365459 O\n0.170290 0.829710 0.250000 F\n0.553107 0.190120 0.453449 F\n0.190120 0.553107 0.953449 F\n0.809880 0.446893 0.046551 F\n0.446893 0.809880 0.546551 F\n0.829710 0.170290 0.750000 F\n",
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{
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"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.828530 4.892461\n3.585889 0.000000 4.892461\n3.585889 3.828530 0.000000\nGa H O\n4 4 8\ndirect\n0.327310 0.676743 0.055003 Ga\n0.937114 0.072808 0.670637 Ga\n0.185506 0.320962 0.920812 Ga\n0.571399 0.926910 0.320396 Ga\n0.715868 0.491288 0.214434 H\n0.747652 0.534158 0.681894 H\n0.038232 0.668998 0.529270 H\n0.569858 0.217493 0.497899 H\n0.267145 0.998865 0.730747 O\n0.000865 0.726516 0.008379 O\n0.244355 0.983669 0.248438 O\n0.519571 0.246540 0.991064 O\n0.758616 0.486343 0.012053 O\n0.753051 0.491315 0.502725 O\n0.248516 0.504629 0.487115 O\n0.742390 0.998696 0.500422 O\n",
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{
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"structure_string": "La1 Mg14 Sb1\n1.0\n6.488891 0.000000 0.000000\n-3.244445 5.619543 -0.000000\n0.000000 -0.000000 10.743906\nLa Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.174125 0.837062 0.125000 Mg\n0.163941 0.831970 0.625000 Mg\n0.662938 0.325875 0.125000 Mg\n0.668030 0.336059 0.625000 Mg\n0.662938 0.837062 0.125000 Mg\n0.668030 0.831970 0.625000 Mg\n0.333790 0.166210 0.378127 Mg\n0.333790 0.166210 0.871873 Mg\n0.333790 0.667580 0.378127 Mg\n0.333790 0.667580 0.871873 Mg\n0.832420 0.166210 0.378127 Mg\n0.832420 0.166210 0.871873 Mg\n0.833333 0.666667 0.369840 Mg\n0.833333 0.666667 0.880160 Mg\n0.166667 0.333333 0.625000 Sb\n",
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{
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"structure_string": "Mn6 P6 O24\n1.0\n5.184402 -7.163889 0.000000\n5.184402 7.163889 0.000000\n-4.714774 0.000000 7.481326\nMn P O\n6 6 24\ndirect\n0.536657 0.756093 0.958787 Mn\n0.958787 0.536657 0.756093 Mn\n0.067782 0.476987 0.251531 Mn\n0.251531 0.067782 0.476987 Mn\n0.756093 0.958787 0.536657 Mn\n0.476987 0.251531 0.067782 Mn\n0.609646 0.210282 0.424360 P\n0.720773 0.119151 0.911366 P\n0.911366 0.720773 0.119151 P\n0.119151 0.911366 0.720773 P\n0.424360 0.609646 0.210282 P\n0.210282 0.424360 0.609646 P\n0.714065 0.353945 0.622562 O\n0.374024 0.409127 0.119402 O\n0.391739 0.674396 0.062758 O\n0.205890 0.927032 0.594205 O\n0.679844 0.040838 0.714179 O\n0.027837 0.917278 0.260960 O\n0.119402 0.374024 0.409127 O\n0.040838 0.714179 0.679844 O\n0.917278 0.260960 0.027837 O\n0.353945 0.622562 0.714065 O\n0.927032 0.594205 0.205890 O\n0.974910 0.684710 0.973782 O\n0.293968 0.300683 0.640739 O\n0.062758 0.391739 0.674396 O\n0.714179 0.679844 0.040838 O\n0.300683 0.640739 0.293968 O\n0.640739 0.293968 0.300683 O\n0.260960 0.027837 0.917278 O\n0.594205 0.205890 0.927032 O\n0.622562 0.714065 0.353945 O\n0.409127 0.119402 0.374024 O\n0.973782 0.974910 0.684710 O\n0.674396 0.062758 0.391739 O\n0.684710 0.973782 0.974910 O\n",
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}