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{
"id": "mp-1041176",
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"structure_string": "Zn2 Cu6 P6 O26\n1.0\n6.125229 0.000000 0.000000\n0.000000 7.590595 0.000000\n0.000000 1.873173 9.901037\nZn Cu P O\n2 6 6 26\ndirect\n0.750000 0.359872 0.175546 Zn\n0.250000 0.640128 0.824454 Zn\n0.250000 0.649920 0.202493 Cu\n0.750000 0.350080 0.797507 Cu\n0.250000 0.235728 0.431883 Cu\n0.500000 0.000000 0.000000 Cu\n0.750000 0.764272 0.568117 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.790474 0.488656 P\n0.750000 0.209526 0.511344 P\n0.250000 0.262696 0.759564 P\n0.750000 0.737304 0.240436 P\n0.750000 0.679092 0.885623 P\n0.250000 0.320908 0.114377 P\n0.750000 0.620485 0.744161 O\n0.561143 0.249684 0.404591 O\n0.250000 0.202275 0.625589 O\n0.534724 0.784126 0.893746 O\n0.750000 0.353128 0.601228 O\n0.750000 0.118125 0.906250 O\n0.250000 0.646872 0.398772 O\n0.034724 0.215874 0.106254 O\n0.250000 0.975755 0.400632 O\n0.750000 0.024245 0.599368 O\n0.061795 0.388262 0.788787 O\n0.250000 0.881875 0.093750 O\n0.561795 0.611738 0.211213 O\n0.750000 0.491866 0.977092 O\n0.750000 0.797725 0.374411 O\n0.465276 0.215874 0.106254 O\n0.938857 0.249684 0.404591 O\n0.438857 0.750316 0.595409 O\n0.438205 0.388262 0.788787 O\n0.250000 0.379515 0.255839 O\n0.750000 0.910493 0.127833 O\n0.250000 0.089507 0.872167 O\n0.938205 0.611738 0.211213 O\n0.965276 0.784126 0.893746 O\n0.061143 0.750316 0.595409 O\n0.250000 0.508134 0.022908 O\n",
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{
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"structure_string": "Ca2 Sc2 Al2 Si2 O12\n1.0\n4.549155 5.015991 0.000000\n-4.549155 5.015991 0.000000\n0.000000 1.535755 5.305202\nCa Sc Al Si O\n2 2 2 2 12\ndirect\n0.307734 0.692266 0.500000 Ca\n0.687570 0.312430 0.000000 Ca\n0.902200 0.097800 0.500000 Sc\n0.097865 0.902135 0.000000 Sc\n0.803977 0.619798 0.480271 Al\n0.380202 0.196023 0.519729 Al\n0.202051 0.383510 0.016355 Si\n0.616490 0.797949 0.983645 Si\n0.986742 0.802399 0.380487 O\n0.197601 0.013258 0.619513 O\n0.031580 0.210715 0.103602 O\n0.789285 0.968420 0.896398 O\n0.886281 0.371919 0.588909 O\n0.628081 0.113719 0.411091 O\n0.112253 0.613557 0.925811 O\n0.386443 0.887747 0.074189 O\n0.662946 0.630616 0.235539 O\n0.369384 0.337054 0.764461 O\n0.327860 0.376545 0.245584 O\n0.623455 0.672140 0.754416 O\n",
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"formula_full": "Ca2 Sc2 Al2 Si2 O12",
"formula_reduced": "CaScAlSiO6",
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{
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"created_at": "2022-09-04T14:39:35.447245Z",
"structure_string": "Zn4 O8\n1.0\n5.342728 0.000000 0.000000\n0.000000 3.562447 0.000000\n0.000000 0.328862 7.096451\nZn O\n4 8\ndirect\n0.878425 0.252824 0.403421 Zn\n0.378425 0.747176 0.596579 Zn\n0.123908 0.743060 0.098006 Zn\n0.623908 0.256940 0.901994 Zn\n0.476399 0.839622 0.267183 O\n0.976399 0.160378 0.732817 O\n0.521348 0.186185 0.228337 O\n0.021348 0.813815 0.771663 O\n0.952322 0.251332 0.092434 O\n0.452322 0.748668 0.907566 O\n0.051051 0.745152 0.408267 O\n0.551051 0.254848 0.591733 O\n",
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"density": 4.790161309224454,
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{
"id": "mp-22536",
"created_at": "2022-09-04T14:39:35.460733Z",
"structure_string": "U12 S20\n1.0\n7.307577 0.000000 0.000000\n0.000000 7.828956 0.000000\n0.000000 0.000000 11.563307\nU S\n12 20\ndirect\n0.920837 0.750000 0.492896 U\n0.420837 0.250000 0.007104 U\n0.079163 0.250000 0.507104 U\n0.579163 0.750000 0.992896 U\n0.478281 0.998023 0.320395 U\n0.978281 0.001977 0.179605 U\n0.521719 0.498023 0.679605 U\n0.021719 0.501977 0.820395 U\n0.521719 0.001977 0.679605 U\n0.021719 0.998023 0.820395 U\n0.478281 0.501977 0.320395 U\n0.978281 0.498023 0.179605 U\n0.170112 0.750000 0.312688 S\n0.670112 0.250000 0.187312 S\n0.829888 0.250000 0.687312 S\n0.329888 0.750000 0.812688 S\n0.535379 0.750000 0.499866 S\n0.035379 0.250000 0.000134 S\n0.464621 0.250000 0.500134 S\n0.964621 0.750000 0.999866 S\n0.797037 0.750000 0.718456 S\n0.297037 0.250000 0.781544 S\n0.202963 0.250000 0.281544 S\n0.702963 0.750000 0.218456 S\n0.168751 0.547998 0.597923 S\n0.668751 0.452002 0.902077 S\n0.831249 0.047998 0.402077 S\n0.331249 0.952002 0.097923 S\n0.831249 0.452002 0.402077 S\n0.331249 0.547998 0.097923 S\n0.168751 0.952002 0.597923 S\n0.668751 0.047998 0.902077 S\n",
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"formula_full": "U12 S20",
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"energy": -274.42988280000003,
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{
"id": "mp-755420",
"created_at": "2022-09-04T14:39:35.464934Z",
"structure_string": "Sr2 Sm4 O8\n1.0\n1.735300 -5.770245 0.000000\n1.735300 5.770245 0.000000\n0.000000 0.000000 11.397196\nSr Sm O\n2 4 8\ndirect\n0.888112 0.111888 0.250000 Sr\n0.111888 0.888112 0.750000 Sr\n0.632690 0.367310 0.426308 Sm\n0.632690 0.367310 0.073692 Sm\n0.367310 0.632690 0.573692 Sm\n0.367310 0.632690 0.926308 Sm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.538418 0.461582 0.250000 O\n0.735911 0.264089 0.610545 O\n0.735911 0.264089 0.889455 O\n0.461582 0.538418 0.750000 O\n0.264089 0.735911 0.389455 O\n0.264089 0.735911 0.110545 O\n",
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"formula_full": "Sr2 Sm4 O8",
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{
"id": "mp-753933",
"created_at": "2022-09-04T14:39:35.468123Z",
"structure_string": "Li4 Sb1 Te2 W1 O12\n1.0\n5.269042 0.000000 0.000000\n0.000019 5.689425 0.000000\n-0.029850 -0.771115 7.700605\nLi Sb Te W O\n4 1 2 1 12\ndirect\n0.005034 0.578295 0.704471 Li\n0.495589 0.094007 0.209799 Li\n0.010663 0.551684 0.229407 Li\n0.491561 0.058091 0.716149 Li\n0.502107 0.507426 0.496468 Sb\n0.004814 0.006027 0.485818 Te\n0.494393 0.536480 0.993828 Te\n0.997081 0.008962 0.994679 W\n0.293358 0.800172 0.577769 O\n0.136507 0.963507 0.249022 O\n0.306553 0.124258 0.937962 O\n0.204097 0.301881 0.575554 O\n0.851545 0.282853 0.089097 O\n0.369388 0.471307 0.256692 O\n0.635805 0.507615 0.738825 O\n0.155434 0.669040 0.950624 O\n0.821354 0.682891 0.439125 O\n0.683294 0.823635 0.075432 O\n0.855837 0.989864 0.770335 O\n0.685587 0.184402 0.437746 O\n",
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"formula_full": "Li4 Sb1 Te2 W1 O12",
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{
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"structure_string": "Na1 Yb1 O2\n1.0\n5.602506 -1.701598 0.000000\n5.602506 1.701598 0.000000\n5.085695 0.000000 2.901589\nNa Yb O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Yb\n0.259056 0.259056 0.259056 O\n0.740944 0.740944 0.740944 O\n",
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{
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"structure_string": "Sr8 Nd2 Nb4 Al6 O30\n1.0\n22.674326 -2.764189 0.000000\n22.674326 2.764189 0.000000\n22.337349 0.000000 4.775842\nSr Nd Nb Al O\n8 2 4 6 30\ndirect\n0.047944 0.047944 0.047944 Sr\n0.449857 0.449857 0.449857 Sr\n0.749752 0.749752 0.749752 Sr\n0.850001 0.850001 0.850001 Sr\n0.149999 0.149999 0.149999 Sr\n0.250248 0.250248 0.250248 Sr\n0.550143 0.550143 0.550143 Sr\n0.952056 0.952056 0.952056 Sr\n0.652450 0.652450 0.652450 Nd\n0.347550 0.347550 0.347550 Nd\n0.399554 0.399554 0.399554 Nb\n0.799938 0.799938 0.799938 Nb\n0.200062 0.200062 0.200062 Nb\n0.600446 0.600446 0.600446 Nb\n0.698871 0.698871 0.698871 Al\n0.099669 0.099669 0.099669 Al\n0.500000 0.500000 0.500000 Al\n0.900331 0.900331 0.900331 Al\n0.301129 0.301129 0.301129 Al\n0.000000 0.000000 0.000000 Al\n0.246789 0.246789 0.756449 O\n0.551048 0.043340 0.551048 O\n0.043340 0.551048 0.551048 O\n0.756449 0.246789 0.246789 O\n0.953449 0.441692 0.953449 O\n0.646622 0.646622 0.157861 O\n0.246789 0.756449 0.246789 O\n0.551048 0.551048 0.043340 O\n0.441692 0.953449 0.953449 O\n0.157861 0.646622 0.646622 O\n0.353378 0.842139 0.353378 O\n0.046551 0.046551 0.558308 O\n0.953449 0.953449 0.441692 O\n0.646622 0.157861 0.646622 O\n0.842139 0.353378 0.353378 O\n0.558308 0.046551 0.046551 O\n0.753211 0.243551 0.753211 O\n0.448952 0.448952 0.956660 O\n0.353378 0.353378 0.842139 O\n0.046551 0.558308 0.046551 O\n0.243551 0.753211 0.753211 O\n0.956660 0.448952 0.448952 O\n0.154515 0.644561 0.154515 O\n0.845485 0.845485 0.355439 O\n0.448952 0.956660 0.448952 O\n0.753211 0.753211 0.243551 O\n0.644561 0.154515 0.154515 O\n0.355439 0.845485 0.845485 O\n0.154515 0.154515 0.644561 O\n0.845485 0.355439 0.845485 O\n",
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"formula_full": "Sr8 Nd2 Nb4 Al6 O30",
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{
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"structure_string": "Sr3 Pr10 Al12 Si18 N36 O18\n1.0\n9.559613 6.762519 0.000000\n-9.559613 6.762519 0.000000\n0.000000 6.746044 9.570612\nSr Pr Al Si N O\n3 10 12 18 36 18\ndirect\n0.999069 0.999069 0.000850 Sr\n0.000363 0.575351 0.679913 Sr\n0.575351 0.000363 0.679913 Sr\n0.674675 0.674675 0.748077 Pr\n0.575645 0.323865 0.998678 Pr\n0.675690 0.249531 0.329676 Pr\n0.750464 0.426204 0.578295 Pr\n0.324219 0.998517 0.424928 Pr\n0.998517 0.324219 0.424928 Pr\n0.426204 0.750464 0.578295 Pr\n0.323865 0.575645 0.998678 Pr\n0.249531 0.675690 0.329676 Pr\n0.423773 0.423773 0.251957 Pr\n0.162484 0.162484 0.590732 Al\n0.754212 0.754212 0.407829 Al\n0.408675 0.161824 0.837365 Al\n0.999546 0.837178 0.754125 Al\n0.752801 0.589950 0.246829 Al\n0.246374 0.000420 0.162721 Al\n0.837765 0.246484 0.999602 Al\n0.161824 0.408675 0.837365 Al\n0.000420 0.246374 0.162721 Al\n0.246484 0.837765 0.999602 Al\n0.589950 0.752801 0.246829 Al\n0.837178 0.999546 0.754125 Al\n0.300116 0.300116 0.999855 Si\n0.160603 0.160603 0.300935 Si\n0.461190 0.461190 0.699054 Si\n0.698816 0.698816 0.000337 Si\n0.460761 0.300546 0.538846 Si\n0.999898 0.839227 0.462192 Si\n0.698377 0.157963 0.840782 Si\n0.838803 0.537825 0.001448 Si\n0.999582 0.299951 0.699870 Si\n0.299951 0.999582 0.699870 Si\n0.000954 0.701542 0.299134 Si\n0.157963 0.698377 0.840782 Si\n0.000519 0.538801 0.161024 Si\n0.538801 0.000519 0.161024 Si\n0.300546 0.460761 0.538846 Si\n0.701542 0.000954 0.299134 Si\n0.537825 0.838803 0.001448 Si\n0.839227 0.999898 0.462192 Si\n0.477296 0.327246 0.672563 N\n0.311097 0.157206 0.999996 N\n0.694259 0.548605 0.001416 N\n0.000019 0.697350 0.448096 N\n0.448323 0.145702 0.549790 N\n0.149801 0.000362 0.327381 N\n0.305488 0.999756 0.844828 N\n0.672116 0.149902 0.000541 N\n0.852647 0.300546 0.696169 N\n0.157025 0.000290 0.688486 N\n0.847277 0.690744 0.308127 N\n0.849163 0.520245 0.152224 N\n0.997841 0.674224 0.855920 N\n0.145702 0.448323 0.549790 N\n0.999756 0.305488 0.844828 N\n0.844879 0.153758 0.155600 N\n0.004148 0.553403 0.302343 N\n0.300546 0.852647 0.696169 N\n0.149902 0.672116 0.000541 N\n0.153758 0.844879 0.155600 N\n0.553403 0.004148 0.302343 N\n0.157206 0.311097 0.999996 N\n0.000362 0.149801 0.327381 N\n0.327246 0.477296 0.672563 N\n0.697350 0.000019 0.448096 N\n0.000290 0.157025 0.688486 N\n0.690744 0.847277 0.308127 N\n0.304315 0.304315 0.145356 N\n0.448515 0.448515 0.854876 N\n0.520245 0.849163 0.152224 N\n0.674224 0.997841 0.855920 N\n0.548605 0.694259 0.001416 N\n0.850176 0.850176 0.476647 N\n0.326987 0.326987 0.523451 N\n0.687407 0.687407 0.154584 N\n0.842055 0.842055 0.847857 N\n0.188997 0.188997 0.421282 O\n0.609677 0.609677 0.576199 O\n0.576677 0.185881 0.814025 O\n0.498053 0.249867 0.251130 O\n0.734598 0.493892 0.754958 O\n0.000725 0.816731 0.608904 O\n0.608171 0.422545 0.389926 O\n0.811649 0.389462 0.000580 O\n0.390653 0.001676 0.187238 O\n0.266066 0.759364 0.487841 O\n0.759364 0.266066 0.487841 O\n0.001676 0.390653 0.187238 O\n0.185881 0.576677 0.814025 O\n0.422545 0.608171 0.389926 O\n0.389463 0.811649 0.000580 O\n0.249867 0.498053 0.251130 O\n0.493892 0.734598 0.754958 O\n0.816732 0.000725 0.608904 O\n",
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"elements": [
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],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
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"energy_uncorrected": -763.46301983,
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"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
"id": "mp-1215798",
"created_at": "2022-09-04T14:39:35.482830Z",
"structure_string": "Zn1 Cd4 Ga10 S20\n1.0\n5.560343 0.000000 0.000000\n-2.780151 5.897288 0.000000\n0.000881 -1.309622 24.518653\nZn Cd Ga S\n1 4 10 20\ndirect\n0.200285 0.399936 0.800024 Zn\n0.000130 0.000294 0.999845 Cd\n0.799987 0.599975 0.200000 Cd\n0.599983 0.200010 0.400001 Cd\n0.399697 0.799748 0.600136 Cd\n0.599892 0.202388 0.898703 Ga\n0.200000 0.400010 0.300000 Ga\n0.399979 0.799903 0.099877 Ga\n0.800030 0.597821 0.701369 Ga\n0.000059 0.999950 0.500047 Ga\n0.299230 0.599011 0.949075 Ga\n0.099956 0.199995 0.149995 Ga\n0.900002 0.800007 0.350005 Ga\n0.700093 0.400073 0.550036 Ga\n0.500583 0.000817 0.750910 Ga\n0.476989 0.489226 0.118711 S\n0.077158 0.689184 0.518686 S\n0.277003 0.089233 0.318717 S\n0.676450 0.890468 0.918401 S\n0.890881 0.293884 0.723532 S\n0.103899 0.672854 0.026152 S\n0.704377 0.873485 0.426632 S\n0.904358 0.273459 0.226620 S\n0.301373 0.092479 0.825134 S\n0.506122 0.472778 0.626990 S\n0.997539 0.503615 0.876956 S\n0.586085 0.711598 0.280861 S\n0.786226 0.111700 0.080860 S\n0.185656 0.911913 0.681177 S\n0.386015 0.311620 0.480860 S\n0.435346 0.326732 0.973588 S\n0.032569 0.525693 0.373809 S\n0.232561 0.925576 0.173753 S\n0.606959 0.708835 0.774628 S\n0.832527 0.125729 0.573913 S\n",
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"formula_full": "Zn1 Cd4 Ga10 S20",
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"updated_at": "2021-11-28T01:34:26.730000Z",
"spacegroup": 1
},
{
"id": "mp-1522546",
"created_at": "2022-09-04T14:39:35.547365Z",
"structure_string": "Ba2 Ca2 Sm2 Nb2 O12\n1.0\n5.938326 0.001453 0.026432\n0.005085 6.012664 -0.031495\n0.042308 -0.039937 8.477773\nBa Ca Sm Nb O\n2 2 2 2 12\ndirect\n0.994711 0.032273 0.250524 Ba\n0.005289 0.967727 0.749476 Ba\n0.508588 0.540744 0.253833 Ca\n0.491412 0.459256 0.746167 Ca\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193552 0.229441 0.960853 O\n0.318834 0.717932 0.556183 O\n0.806448 0.770559 0.039147 O\n0.681166 0.282068 0.443817 O\n0.274341 0.688534 0.938982 O\n0.225849 0.193393 0.528887 O\n0.725659 0.311466 0.061018 O\n0.774151 0.806607 0.471113 O\n0.434342 0.941460 0.267884 O\n0.107253 0.499676 0.231055 O\n0.565658 0.058540 0.732116 O\n0.892747 0.500324 0.768945 O\n",
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},
{
"id": "mp-1205685",
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"structure_string": "Ba2 Y1 Zr1 O6\n1.0\n0.000000 4.359716 4.359716\n4.359716 0.000000 4.359716\n4.359716 4.359716 0.000000\nBa Y Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zr\n0.757583 0.242417 0.242417 O\n0.242417 0.757583 0.757583 O\n0.242417 0.757583 0.242417 O\n0.757583 0.242417 0.757583 O\n0.242417 0.242417 0.757583 O\n0.757583 0.757583 0.242417 O\n",
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"formula_full": "Ba2 Y1 Zr1 O6",
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}
]
}