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{
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{
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{
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"formula_full": "Na3 Ti1 O6",
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{
"id": "mp-759553",
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"structure_string": "As12 H48 C16 S20 N4\n1.0\n9.764013 0.000000 0.000000\n-0.416647 10.666291 0.000000\n-2.215946 -0.426684 14.147737\nAs H C S N\n12 48 16 20 4\ndirect\n0.062347 0.967004 0.623479 As\n0.183886 0.758491 0.810402 As\n0.170877 0.273835 0.704471 As\n0.186477 0.596022 0.017711 As\n0.394590 0.483382 0.864720 As\n0.402915 0.068681 0.574936 As\n0.597085 0.931319 0.425064 As\n0.605410 0.516618 0.135280 As\n0.813523 0.403978 0.982289 As\n0.829123 0.726165 0.295529 As\n0.816114 0.241509 0.189598 As\n0.937653 0.032996 0.376521 As\n0.040961 0.517688 0.377254 H\n0.099167 0.640297 0.464649 H\n0.278989 0.981175 0.990090 H\n0.157029 0.483047 0.482503 H\n0.135449 0.680377 0.267837 H\n0.115855 0.046676 0.146488 H\n0.207609 0.777433 0.369390 H\n0.363776 0.134497 0.988938 H\n0.197839 0.461829 0.261359 H\n0.205486 0.905860 0.129233 H\n0.243061 0.994962 0.239708 H\n0.286334 0.391119 0.365112 H\n0.184612 0.120983 0.001619 H\n0.237829 0.248398 0.153644 H\n0.319228 0.719918 0.290881 H\n0.360424 0.704278 0.491859 H\n0.461311 0.934507 0.886748 H\n0.382975 0.539749 0.507363 H\n0.380978 0.495031 0.298227 H\n0.505228 0.976596 0.774837 H\n0.374355 0.198651 0.242993 H\n0.467504 0.621856 0.421373 H\n0.549289 0.084279 0.874671 H\n0.584291 0.740233 0.866012 H\n0.415709 0.259767 0.133988 H\n0.450711 0.915721 0.125329 H\n0.532496 0.378144 0.578627 H\n0.625645 0.801349 0.757007 H\n0.494772 0.023404 0.225163 H\n0.619022 0.504969 0.701773 H\n0.617025 0.460251 0.492637 H\n0.538689 0.065493 0.113252 H\n0.639576 0.295722 0.508141 H\n0.680772 0.280082 0.709119 H\n0.762171 0.751602 0.846356 H\n0.815388 0.879017 0.998381 H\n0.713666 0.608881 0.634888 H\n0.756939 0.005038 0.760292 H\n0.794514 0.094140 0.870767 H\n0.802161 0.538171 0.738641 H\n0.636224 0.865503 0.011062 H\n0.792391 0.222567 0.630610 H\n0.884145 0.953324 0.853512 H\n0.864551 0.319623 0.732163 H\n0.842971 0.516953 0.517497 H\n0.721011 0.018825 0.009910 H\n0.900833 0.359703 0.535351 H\n0.959039 0.482312 0.622746 H\n0.127539 0.554382 0.430024 C\n0.225838 0.698922 0.322633 C\n0.214205 0.999876 0.162940 C\n0.281021 0.474931 0.322085 C\n0.375289 0.614789 0.456386 C\n0.285271 0.078272 0.018259 C\n0.338869 0.205699 0.166812 C\n0.537810 0.985282 0.851455 C\n0.462190 0.014718 0.148545 C\n0.661131 0.794301 0.833188 C\n0.714729 0.921728 0.981741 C\n0.624711 0.385211 0.543614 C\n0.718979 0.525069 0.677915 C\n0.785795 0.000124 0.837060 C\n0.774162 0.301078 0.677367 C\n0.872461 0.445618 0.569976 C\n0.026629 0.674367 0.896788 S\n0.001213 0.217059 0.309996 S\n0.120933 0.078487 0.764601 S\n0.225620 0.406619 0.943716 S\n0.185249 0.217492 0.556107 S\n0.266374 0.585208 0.740361 S\n0.271451 0.891022 0.601156 S\n0.372127 0.707881 0.997015 S\n0.401439 0.303822 0.771385 S\n0.394709 0.077288 0.418346 S\n0.605291 0.922712 0.581654 S\n0.598561 0.696178 0.228615 S\n0.627873 0.292119 0.002985 S\n0.728549 0.108978 0.398844 S\n0.733626 0.414792 0.259639 S\n0.814751 0.782508 0.443893 S\n0.774380 0.593381 0.056284 S\n0.879067 0.921513 0.235399 S\n0.998787 0.782941 0.690004 S\n0.973371 0.325633 0.103212 S\n0.251177 0.585202 0.382089 N\n0.325072 0.074925 0.123950 N\n0.674928 0.925075 0.876050 N\n0.748823 0.414798 0.617911 N\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.001912 0.000000 0.000000\n1.079483 5.111815 0.000000\n0.539975 1.208471 11.260258\nLi Mn Co O\n9 2 5 16\ndirect\n0.248648 0.433520 0.061725 Li\n0.753363 0.576812 0.928297 Li\n0.253829 0.689835 0.804533 Li\n0.238181 0.183147 0.325107 Li\n0.754138 0.308938 0.192269 Li\n0.232978 0.926065 0.566768 Li\n0.751034 0.067858 0.441337 Li\n0.762882 0.813363 0.681523 Li\n0.002841 0.500073 0.500536 Li\n0.002020 0.998736 0.001470 Mn\n0.498379 0.867628 0.129967 Mn\n0.504756 0.134434 0.868204 Co\n0.001746 0.256034 0.745192 Co\n0.486732 0.389516 0.616377 Co\n0.507365 0.622297 0.377140 Co\n0.997005 0.732809 0.257424 Co\n0.140263 0.083156 0.146845 O\n0.625895 0.172950 0.042079 O\n0.140166 0.330821 0.895721 O\n0.138021 0.829442 0.389263 O\n0.624550 0.932904 0.280909 O\n0.149276 0.590132 0.652707 O\n0.603070 0.711630 0.516700 O\n0.646831 0.444482 0.781850 O\n0.370733 0.785946 0.981567 O\n0.861265 0.911128 0.858060 O\n0.361601 0.056061 0.717783 O\n0.372959 0.568603 0.221707 O\n0.859486 0.661288 0.109714 O\n0.398206 0.322482 0.457361 O\n0.846699 0.426220 0.344152 O\n0.865085 0.171690 0.605713 O\n",
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{
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"structure_string": "Cs1 Mn2 P6 O18\n1.0\n0.036826 0.000000 -6.393071\n-4.903079 -6.834011 2.103962\n-4.903079 6.834011 2.103962\nCs Mn P O\n1 2 6 18\ndirect\n0.534625 0.945217 0.945217 Cs\n0.002401 0.775352 0.225587 Mn\n0.002401 0.225587 0.775352 Mn\n0.099176 0.406427 0.185394 P\n0.099176 0.185394 0.406427 P\n0.899948 0.593399 0.814051 P\n0.899948 0.814051 0.593399 P\n0.499577 0.713969 0.285158 P\n0.499577 0.285158 0.713969 P\n0.101546 0.349204 0.349204 O\n0.898206 0.649840 0.649840 O\n0.365928 0.517923 0.237214 O\n0.365928 0.237214 0.517923 O\n0.633453 0.481561 0.762333 O\n0.633453 0.762333 0.481561 O\n0.952050 0.517127 0.179002 O\n0.952050 0.179002 0.517127 O\n0.050549 0.485566 0.821798 O\n0.050549 0.821798 0.485566 O\n0.046788 0.256425 0.035622 O\n0.046788 0.035622 0.256425 O\n0.948077 0.743728 0.962223 O\n0.948077 0.962223 0.743728 O\n0.661735 0.734874 0.185654 O\n0.661735 0.185654 0.734874 O\n0.339279 0.264495 0.814658 O\n0.339279 0.814658 0.264495 O\n",
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{
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"structure_string": "Li2 Ca1 Al1\n1.0\n0.000000 3.486686 3.486686\n3.486686 0.000000 3.486686\n3.486686 3.486686 0.000000\nLi Ca Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Al\n",
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{
"id": "mp-1579322",
"created_at": "2022-09-04T14:44:28.235516Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.878012 0.000751 -0.523293\n0.000411 5.892763 -0.000047\n-0.243120 -0.000053 4.943920\nCr Sb P O\n2 2 4 16\ndirect\n0.201763 0.749589 0.427760 Cr\n0.798228 0.250249 0.572168 Cr\n0.266258 0.249931 0.955106 Sb\n0.733781 0.750165 0.044873 Sb\n0.072390 0.249877 0.381402 P\n0.377691 0.750013 0.880466 P\n0.622310 0.250045 0.119555 P\n0.927580 0.750093 0.618607 P\n0.067975 0.750028 0.672099 O\n0.108763 0.250044 0.691589 O\n0.131563 0.040389 0.244695 O\n0.131471 0.459442 0.244569 O\n0.311487 0.952793 0.701041 O\n0.311540 0.547111 0.701055 O\n0.331387 0.749868 0.163041 O\n0.485116 0.250032 0.122187 O\n0.514893 0.750014 0.877902 O\n0.668606 0.249950 0.836987 O\n0.688508 0.047218 0.298999 O\n0.688505 0.452847 0.298963 O\n0.868500 0.540544 0.755389 O\n0.868452 0.959672 0.755312 O\n0.891233 0.750042 0.308390 O\n0.931998 0.250042 0.327845 O\n",
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"elements": [
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],
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"formula_full": "Cr2 Sb2 P4 O16",
"formula_reduced": "CrSb(PO4)2",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:36:39.636000Z",
"spacegroup": 11
},
{
"id": "mp-1400342",
"created_at": "2022-09-04T14:44:28.240466Z",
"structure_string": "Zn2 Co3 O8\n1.0\n2.832718 5.073123 0.000000\n-2.832718 5.073123 0.000000\n0.000000 1.639516 4.535412\nZn Co O\n2 3 8\ndirect\n0.718392 0.718392 0.343057 Zn\n0.281608 0.281608 0.656943 Zn\n0.000000 0.000000 0.500000 Co\n0.743687 0.256313 0.000000 Co\n0.256313 0.743687 0.000000 Co\n0.396462 0.396462 0.932004 O\n0.603538 0.603538 0.067996 O\n0.896174 0.896174 0.914743 O\n0.103826 0.103826 0.085257 O\n0.336297 0.886245 0.600044 O\n0.886245 0.336297 0.600044 O\n0.113755 0.663703 0.399956 O\n0.663703 0.113755 0.399956 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.549121580755377,
"density_atomic": 0.09972817635454453,
"volume": 130.35433390242275,
"volume_molar": 6.03855498028023,
"formula_full": "Zn2 Co3 O8",
"formula_reduced": "Zn2Co3O8",
"formula_anonymous": "A2B3C8",
"energy": -80.13135024,
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"energy_uncorrected": -69.72135024,
"band_gap": 0.4801999999999999,
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"updated_at": "2021-11-28T01:36:42.824000Z",
"spacegroup": 12
},
{
"id": "mp-1208985",
"created_at": "2022-09-04T14:44:28.241668Z",
"structure_string": "Sm4 Se8 O32\n1.0\n6.597124 0.000000 0.000000\n0.000000 7.156704 0.000000\n0.000000 0.000000 16.156061\nSm Se O\n4 8 32\ndirect\n0.118023 0.404372 0.223602 Sm\n0.381977 0.595628 0.723602 Sm\n0.881977 0.904372 0.276398 Sm\n0.618023 0.095628 0.776398 Sm\n0.143887 0.115684 0.716746 Se\n0.356113 0.884316 0.216746 Se\n0.856113 0.615684 0.783254 Se\n0.643887 0.384316 0.283254 Se\n0.135059 0.222250 0.442491 Se\n0.364941 0.777750 0.942491 Se\n0.864941 0.722250 0.057509 Se\n0.635059 0.277750 0.557509 Se\n0.192346 0.073617 0.229700 O\n0.307654 0.926383 0.729700 O\n0.807654 0.573617 0.270300 O\n0.692346 0.426383 0.770300 O\n0.469920 0.408885 0.206620 O\n0.030080 0.591115 0.706620 O\n0.530080 0.908885 0.293380 O\n0.969920 0.091115 0.793380 O\n0.996528 0.293203 0.525290 O\n0.503472 0.706797 0.025290 O\n0.003472 0.793203 0.974710 O\n0.496528 0.206797 0.474710 O\n0.185057 0.722212 0.259293 O\n0.314943 0.277788 0.759293 O\n0.814943 0.222212 0.240707 O\n0.685057 0.777788 0.740707 O\n0.998036 0.545170 0.100712 O\n0.501964 0.454830 0.600712 O\n0.001964 0.045170 0.399288 O\n0.498036 0.954830 0.899288 O\n0.123469 0.178581 0.039195 O\n0.376531 0.821419 0.539195 O\n0.876531 0.678581 0.460805 O\n0.623469 0.321419 0.960805 O\n0.158112 0.392083 0.370578 O\n0.341888 0.607917 0.870578 O\n0.841888 0.892083 0.129422 O\n0.658112 0.107917 0.629422 O\n0.610633 0.235124 0.026478 O\n0.889367 0.764876 0.526478 O\n0.389367 0.735124 0.473522 O\n0.110633 0.264876 0.973522 O\n",
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"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "O-Se-Sm",
"density": 3.7989749369988166,
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"volume": 762.7868310824331,
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"formula_full": "Sm4 Se8 O32",
"formula_reduced": "Sm(SeO4)2",
"formula_anonymous": "AB2C8",
"energy": -263.90894892,
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"updated_at": "2021-11-28T01:36:37.351000Z",
"spacegroup": 19
}
]
}