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{
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{
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{
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"structure_string": "Na8 Y4 H4 C8 O28\n1.0\n3.095454 8.855636 0.000000\n-3.095454 8.855636 0.000000\n0.000000 1.190394 11.424190\nNa Y H C O\n8 4 4 8 28\ndirect\n0.490946 0.287218 0.381600 Na\n0.712782 0.509054 0.118400 Na\n0.509054 0.712782 0.618400 Na\n0.287218 0.490946 0.881600 Na\n0.176435 0.355283 0.642322 Na\n0.644717 0.823565 0.857678 Na\n0.823565 0.644717 0.357678 Na\n0.355283 0.176435 0.142322 Na\n0.781446 0.097594 0.630947 Y\n0.902406 0.218554 0.869053 Y\n0.218554 0.902406 0.369053 Y\n0.097594 0.781446 0.130947 Y\n0.940749 0.260876 0.623531 H\n0.739124 0.059251 0.876469 H\n0.059251 0.739124 0.376469 H\n0.260876 0.940749 0.123531 H\n0.232667 0.638192 0.616262 C\n0.361808 0.767333 0.883738 C\n0.767333 0.361808 0.383738 C\n0.638192 0.232667 0.116262 C\n0.282516 0.133770 0.421671 C\n0.866230 0.717484 0.078329 C\n0.717484 0.866230 0.578329 C\n0.133770 0.282516 0.921671 C\n0.180692 0.805758 0.565535 O\n0.194242 0.819308 0.934465 O\n0.819308 0.194242 0.434465 O\n0.805758 0.180692 0.065535 O\n0.693010 0.094695 0.200101 O\n0.905305 0.306990 0.299899 O\n0.306990 0.905305 0.799899 O\n0.094695 0.693010 0.700101 O\n0.012774 0.383607 0.827053 O\n0.616393 0.987226 0.672947 O\n0.987226 0.616393 0.172947 O\n0.383607 0.012774 0.327053 O\n0.408516 0.431280 0.583190 O\n0.568720 0.591484 0.916810 O\n0.591484 0.568720 0.416810 O\n0.431280 0.408516 0.083190 O\n0.240802 0.297582 0.434021 O\n0.702418 0.759198 0.065979 O\n0.759198 0.702418 0.565979 O\n0.297582 0.240802 0.934021 O\n0.780960 0.919224 0.496295 O\n0.080776 0.219040 0.003705 O\n0.219040 0.080776 0.503705 O\n0.919224 0.780960 0.996295 O\n0.826266 0.298259 0.675530 O\n0.701741 0.173734 0.824470 O\n0.173734 0.701741 0.324470 O\n0.298259 0.826266 0.175530 O\n",
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{
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"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.325144 -0.119943 -0.276994\n-0.130433 6.839087 -0.037106\n-0.477265 -0.057634 10.969773\nMg Zn Se O\n1 4 8 20\ndirect\n0.941413 0.302635 0.615667 Mg\n0.752414 0.968235 0.911005 Zn\n0.346742 0.521285 0.562623 Zn\n0.235739 0.001109 0.046990 Zn\n0.781848 0.551492 0.412800 Zn\n0.972091 0.380467 0.874030 Se\n0.487098 0.145612 0.661735 Se\n0.983059 0.834977 0.669534 Se\n0.450265 0.615051 0.858496 Se\n0.937408 0.641333 0.148188 Se\n0.448121 0.883933 0.342837 Se\n0.015205 0.131140 0.340257 Se\n0.494103 0.380051 0.169289 Se\n0.839190 0.008385 0.588661 O\n0.212928 0.521802 0.934535 O\n0.243531 0.989996 0.425748 O\n0.678124 0.537502 0.084690 O\n0.256734 0.278824 0.666762 O\n0.612066 0.188351 0.805939 O\n0.823914 0.761021 0.781780 O\n0.355134 0.683291 0.716003 O\n0.862451 0.736358 0.282363 O\n0.318719 0.808806 0.208874 O\n0.129268 0.206940 0.216548 O\n0.659114 0.326972 0.296866 O\n0.044379 0.334475 0.437859 O\n0.501930 0.172740 0.083715 O\n0.941179 0.846171 0.058127 O\n0.474258 0.664915 0.426920 O\n0.959192 0.620062 0.571549 O\n0.455314 0.839508 0.934407 O\n0.037266 0.131994 0.913231 O\n0.614387 0.336416 0.583222 O\n",
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{
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"structure_string": "Ba2 Sr2 Pr2 V2 O12\n1.0\n5.966096 -0.013124 -0.026783\n-0.016323 5.961770 -0.035369\n-0.042023 -0.053555 8.425526\nBa Sr Pr V O\n2 2 2 2 12\ndirect\n0.503856 0.518571 0.249620 Ba\n0.496144 0.481429 0.750380 Ba\n0.994248 0.032579 0.254529 Sr\n0.005752 0.967421 0.745471 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.248610 0.196662 0.959657 O\n0.250206 0.697889 0.525221 O\n0.751390 0.803338 0.040343 O\n0.749794 0.302111 0.474779 O\n0.301961 0.749614 0.966899 O\n0.189753 0.240290 0.536463 O\n0.698039 0.250386 0.033101 O\n0.810247 0.759710 0.463537 O\n0.426141 0.000430 0.223709 O\n0.052755 0.470917 0.276158 O\n0.573859 -0.000430 0.776291 O\n0.947245 0.529083 0.723842 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.683123610505093,
"density_atomic": 0.06674155143394413,
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"formula_full": "Ba2 Sr2 Pr2 V2 O12",
"formula_reduced": "BaSrPrVO6",
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"updated_at": "2021-11-28T01:34:43.278000Z",
"spacegroup": 2
},
{
"id": "mp-1179353",
"created_at": "2022-09-04T14:39:22.596615Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.348909 5.196842 0.000000\n-4.348909 5.196842 0.000000\n0.000000 2.572928 11.151357\nSr H O\n2 32 20\ndirect\n0.961729 0.975055 0.733702 Sr\n0.975055 0.961729 0.233702 Sr\n0.742738 0.627401 0.663119 H\n0.873844 0.707501 0.544651 H\n0.066799 0.409056 0.647550 H\n0.127427 0.318601 0.527165 H\n0.392876 0.945287 0.590083 H\n0.390927 0.705221 0.636243 H\n0.539629 0.090918 0.688250 H\n0.597093 0.308370 0.642977 H\n0.090918 0.539629 0.188250 H\n0.308370 0.597093 0.142977 H\n0.705221 0.390927 0.136243 H\n0.945287 0.392876 0.090083 H\n0.627401 0.742738 0.163119 H\n0.707501 0.873844 0.044651 H\n0.409056 0.066799 0.147550 H\n0.318601 0.127427 0.027165 H\n0.330998 0.415095 0.324480 H\n0.009532 0.289386 0.377646 H\n0.983168 0.537712 0.390893 H\n0.728789 0.663479 0.397789 H\n0.650611 0.286091 0.357248 H\n0.714507 0.148808 0.474759 H\n0.353656 0.717738 0.347134 H\n0.277073 0.851126 0.449017 H\n0.717738 0.353656 0.847134 H\n0.851126 0.277073 0.949017 H\n0.286091 0.650611 0.857248 H\n0.148808 0.714507 0.974759 H\n0.289386 0.009532 0.877646 H\n0.415095 0.330998 0.824480 H\n0.663479 0.728789 0.897789 H\n0.537712 0.983168 0.890893 H\n0.527311 0.516505 0.680113 O\n0.516505 0.527311 0.180113 O\n0.466184 0.470093 0.311600 O\n0.470093 0.466184 0.811600 O\n0.867041 0.694597 0.634475 O\n0.124351 0.281450 0.616412 O\n0.303765 0.842516 0.605022 O\n0.643618 0.155957 0.632135 O\n0.155957 0.643618 0.132135 O\n0.842516 0.303765 0.105022 O\n0.694597 0.867041 0.134475 O\n0.281450 0.124351 0.116412 O\n0.101844 0.385276 0.380041 O\n0.862542 0.695123 0.399913 O\n0.759992 0.178725 0.387343 O\n0.279238 0.852969 0.362035 O\n0.852969 0.279238 0.862035 O\n0.178725 0.759992 0.887343 O\n0.385276 0.101844 0.880041 O\n0.695123 0.862542 0.899913 O\n",
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"elements": [
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],
"chemical_system": "H-O-Sr",
"density": 1.7377178366769366,
"density_atomic": 0.1071312596119608,
"volume": 504.0545606911832,
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"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
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"updated_at": "2021-11-28T01:34:34.671000Z",
"spacegroup": 9
},
{
"id": "mp-1023934",
"created_at": "2022-09-04T14:39:26.634275Z",
"structure_string": "Mo1 Se2\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 17.725712\nMo Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.094361 Se\n0.333333 0.666667 0.905639 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mo-Se",
"density": 2.4809439300963136,
"density_atomic": 0.017656102067916273,
"volume": 169.91292803248118,
"volume_molar": 34.10798565184504,
"formula_full": "Mo1 Se2",
"formula_reduced": "MoSe2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:37.061000Z",
"spacegroup": 187
}
]
}