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{
"id": "mp-569051",
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"structure_string": "Mg4 H8\n1.0\n4.650326 0.000000 0.000000\n0.000000 4.769075 0.000000\n0.000000 0.000000 4.893208\nMg H\n4 8\ndirect\n0.734233 0.751911 0.969498 Mg\n0.265767 0.751911 0.469498 Mg\n0.734233 0.251911 0.530502 Mg\n0.265767 0.251911 0.030502 Mg\n0.557704 0.030182 0.241218 H\n0.098909 0.356307 0.383840 H\n0.557704 0.530182 0.258782 H\n0.901091 0.856307 0.616160 H\n0.098909 0.856307 0.116160 H\n0.442296 0.530182 0.758782 H\n0.442296 0.030182 0.741218 H\n0.901091 0.356307 0.883840 H\n",
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{
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"structure_string": "Sc2 Co1 Ni1\n1.0\n0.000000 3.134762 3.134762\n3.134762 0.000000 3.134762\n3.134762 3.134762 0.000000\nSc Co Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "mp-1178131",
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"structure_string": "Li8 Cu12 F44\n1.0\n17.534074 0.000000 5.096015\n0.000000 7.336444 0.000000\n-2.115238 0.000000 5.889413\nLi Cu F\n8 12 44\ndirect\n0.072446 0.750000 0.143722 Li\n0.125726 0.250000 0.241525 Li\n0.373224 0.750000 0.759167 Li\n0.426916 0.250000 0.861022 Li\n0.573084 0.750000 0.138978 Li\n0.626776 0.250000 0.240833 Li\n0.874274 0.750000 0.758475 Li\n0.927554 0.250000 0.856278 Li\n0.061041 0.501063 0.678622 Cu\n0.061041 0.998937 0.678622 Cu\n0.249238 0.500258 0.513008 Cu\n0.249238 0.999742 0.513008 Cu\n0.436532 0.497777 0.333534 Cu\n0.436532 0.002223 0.333534 Cu\n0.563468 0.997777 0.666466 Cu\n0.563468 0.502223 0.666466 Cu\n0.750762 0.000258 0.486992 Cu\n0.750762 0.499742 0.486992 Cu\n0.938959 0.001063 0.321378 Cu\n0.938959 0.498937 0.321378 Cu\n0.032196 0.250000 0.747200 F\n0.074503 0.958246 0.971267 F\n0.074503 0.541754 0.971267 F\n0.078217 0.750000 0.599168 F\n0.047236 0.050569 0.367846 F\n0.047236 0.449431 0.367846 F\n0.162309 0.050928 0.662671 F\n0.162309 0.449072 0.662671 F\n0.220856 0.750000 0.469178 F\n0.198539 0.056106 0.263404 F\n0.198539 0.443894 0.263404 F\n0.276796 0.250000 0.557836 F\n0.300426 0.556844 0.761171 F\n0.300426 0.943156 0.761171 F\n0.336668 0.556206 0.365809 F\n0.336668 0.943794 0.365809 F\n0.455958 0.556165 0.640723 F\n0.455958 0.943835 0.640723 F\n0.416958 0.250000 0.425973 F\n0.421262 0.047055 0.043339 F\n0.421262 0.452945 0.043339 F\n0.466023 0.750000 0.256001 F\n0.533977 0.250000 0.743999 F\n0.578738 0.547055 0.956661 F\n0.578738 0.952945 0.956661 F\n0.583042 0.750000 0.574027 F\n0.544042 0.056165 0.359277 F\n0.544042 0.443835 0.359277 F\n0.663331 0.056206 0.634191 F\n0.663331 0.443794 0.634191 F\n0.699574 0.056844 0.238829 F\n0.699574 0.443156 0.238829 F\n0.723204 0.750000 0.442164 F\n0.801461 0.556106 0.736596 F\n0.801461 0.943894 0.736596 F\n0.779144 0.250000 0.530822 F\n0.837691 0.550928 0.337329 F\n0.837691 0.949072 0.337329 F\n0.952764 0.550569 0.632154 F\n0.952764 0.949431 0.632154 F\n0.921783 0.250000 0.400832 F\n0.925497 0.041754 0.028733 F\n0.925497 0.458246 0.028733 F\n0.967804 0.750000 0.252800 F\n",
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],
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"volume": 836.6824665335716,
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"formula_full": "Li8 Cu12 F44",
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"energy": -277.09017891,
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"updated_at": "2021-11-28T01:34:25.946000Z",
"spacegroup": 11
},
{
"id": "mp-1046189",
"created_at": "2022-09-04T14:39:16.790676Z",
"structure_string": "Sr4 Ti2 Cu4 O14\n1.0\n-2.577260 2.638442 12.621982\n2.577260 -2.638442 12.621982\n2.577260 2.638442 -12.621982\nSr Ti Cu O\n4 2 4 14\ndirect\n0.632588 0.624304 0.969510 Sr\n0.367412 0.336922 0.991716 Sr\n0.154794 0.124304 0.991716 Sr\n0.845206 0.836922 0.969510 Sr\n0.179199 0.795139 0.474339 Ti\n0.820801 0.295139 0.615940 Ti\n0.562742 0.038333 0.480576 Cu\n0.437258 0.917835 0.475591 Cu\n0.057756 0.538333 0.475591 Cu\n0.942244 0.417835 0.480576 Cu\n0.849146 0.659872 0.009018 O\n0.150854 0.159872 0.810726 O\n0.325679 0.303298 0.479211 O\n0.674321 0.153532 0.977620 O\n0.324087 0.803298 0.977620 O\n0.675913 0.653532 0.479211 O\n0.827570 0.805241 0.478393 O\n0.172430 0.650824 0.977671 O\n0.826848 0.305241 0.977671 O\n0.173152 0.150824 0.478393 O\n0.230878 0.642120 0.501431 O\n0.769122 0.270554 0.411242 O\n0.640689 0.142120 0.411242 O\n0.359311 0.770554 0.501431 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-O-Sr-Ti",
"density": 4.471063266822778,
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"volume": 343.31543795163884,
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"formula_full": "Sr4 Ti2 Cu4 O14",
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},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
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"spacegroup": 198
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{
"id": "mp-1219433",
"created_at": "2022-09-04T14:39:24.569479Z",
"structure_string": "Si32 O64 F2\n1.0\n18.349432 0.000000 0.000000\n0.000000 7.588469 0.000000\n0.000000 2.315642 14.034779\nSi O F\n32 64 2\ndirect\n0.664351 0.944019 0.160064 Si\n0.164351 0.055981 0.839936 Si\n0.336434 0.054250 0.339852 Si\n0.836434 0.945750 0.660148 Si\n0.502809 0.396266 0.106964 Si\n0.002809 0.603734 0.893036 Si\n0.496691 0.603446 0.393540 Si\n0.996691 0.396554 0.606460 Si\n0.661044 0.320164 0.043096 Si\n0.161044 0.679836 0.956904 Si\n0.337401 0.678618 0.459596 Si\n0.837401 0.321382 0.540404 Si\n0.849656 0.679315 0.976175 Si\n0.349656 0.320685 0.023825 Si\n0.150259 0.320782 0.519893 Si\n0.650259 0.679218 0.480107 Si\n0.730411 0.426130 0.354531 Si\n0.230411 0.573870 0.645469 Si\n0.255111 0.582775 0.131019 Si\n0.755111 0.417225 0.868981 Si\n0.649988 0.056165 0.365296 Si\n0.149988 0.943835 0.634704 Si\n0.350428 0.939451 0.135647 Si\n0.850428 0.060549 0.864353 Si\n0.755696 0.584052 0.151993 Si\n0.255696 0.415948 0.848007 Si\n0.246195 0.414654 0.347821 Si\n0.746195 0.585346 0.652179 Si\n0.507939 0.777324 0.174104 Si\n0.007939 0.222676 0.825896 Si\n0.492596 0.223233 0.326000 Si\n0.992596 0.776767 0.674000 Si\n0.717259 0.777519 0.150903 O\n0.217259 0.222481 0.849097 O\n0.283772 0.221305 0.349564 O\n0.783772 0.778695 0.650436 O\n0.780932 0.490332 0.258644 O\n0.280932 0.509668 0.741356 O\n0.229681 0.512572 0.240251 O\n0.729681 0.487428 0.759749 O\n0.674407 0.997123 0.265648 O\n0.174407 0.002877 0.734352 O\n0.325307 0.000937 0.235093 O\n0.825307 0.999063 0.764907 O\n0.573746 0.337902 0.052177 O\n0.073746 0.662098 0.947823 O\n0.425393 0.659976 0.450395 O\n0.925393 0.340024 0.549605 O\n0.709031 0.584673 0.417798 O\n0.209031 0.415327 0.582202 O\n0.299448 0.423238 0.092948 O\n0.799448 0.576762 0.907052 O\n0.933907 0.628675 0.960737 O\n0.433907 0.371325 0.039263 O\n0.066736 0.373906 0.539186 O\n0.566736 0.626094 0.460814 O\n0.681184 0.370739 0.930658 O\n0.181184 0.629261 0.069342 O\n0.309405 0.626493 0.570616 O\n0.809405 0.373507 0.429384 O\n0.686846 0.114923 0.080842 O\n0.186846 0.885077 0.919158 O\n0.313452 0.883831 0.420045 O\n0.813452 0.116169 0.579955 O\n0.504908 0.730141 0.290357 O\n0.004908 0.269859 0.709643 O\n0.493582 0.270481 0.210595 O\n0.993582 0.729519 0.789405 O\n0.702929 0.216335 0.388008 O\n0.202929 0.783665 0.611992 O\n0.304704 0.762395 0.121747 O\n0.804704 0.237605 0.878253 O\n0.579667 0.896521 0.142377 O\n0.079667 0.103479 0.857623 O\n0.420789 0.103330 0.357842 O\n0.920789 0.896670 0.642158 O\n0.661922 0.893470 0.453391 O\n0.161922 0.106530 0.546609 O\n0.336048 0.105142 0.049611 O\n0.836048 0.894858 0.950389 O\n0.509625 0.601976 0.123093 O\n0.009625 0.398024 0.876907 O\n0.488556 0.398081 0.377765 O\n0.988556 0.601919 0.622235 O\n0.701439 0.456113 0.102947 O\n0.201439 0.543887 0.897053 O\n0.300731 0.543061 0.396174 O\n0.800731 0.456939 0.603826 O\n0.564073 0.106803 0.363585 O\n0.064073 0.893197 0.636415 O\n0.436763 0.894457 0.137290 O\n0.936763 0.105543 0.862710 O\n0.829577 0.615227 0.087637 O\n0.329577 0.384773 0.912363 O\n0.170097 0.386684 0.407977 O\n0.670097 0.613316 0.592023 O\n0.649777 0.469394 0.291783 F\n0.149777 0.530606 0.708217 F\n",
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{
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