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{
"id": "mp-756433",
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"structure_string": "Li5 Co7 O12\n1.0\n4.363894 2.506427 0.000000\n-4.363894 2.506427 0.000000\n0.000000 1.606831 9.518007\nLi Co O\n5 7 12\ndirect\n0.834149 0.663707 0.759082 Li\n0.668712 0.836415 0.241184 Li\n0.336293 0.165851 0.240918 Li\n0.163585 0.331288 0.758816 Li\n0.082490 0.917510 0.000000 Li\n0.919011 0.080989 0.500000 Co\n0.004039 0.514180 0.241042 Co\n0.749319 0.250681 0.000000 Co\n0.485820 0.995961 0.758958 Co\n0.580403 0.419597 0.500000 Co\n0.417169 0.582831 0.000000 Co\n0.251331 0.748669 0.500000 Co\n0.048648 0.241629 0.116073 O\n0.758371 0.951352 0.883927 O\n0.884906 0.390358 0.614133 O\n0.609642 0.115094 0.385867 O\n0.699927 0.523194 0.116155 O\n0.476806 0.300073 0.883845 O\n0.521850 0.705253 0.616448 O\n0.294747 0.478150 0.383552 O\n0.398014 0.873344 0.112499 O\n0.126656 0.601986 0.887501 O\n0.219947 0.031835 0.618300 O\n0.968165 0.780053 0.381700 O\n",
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{
"id": "mp-570828",
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"structure_string": "Al8 Hg16 Sb8 Cl32\n1.0\n8.980275 0.000000 0.000000\n0.000000 12.470183 0.000000\n0.000000 0.000000 18.045404\nAl Hg Sb Cl\n8 16 8 32\ndirect\n0.167254 0.989199 0.122053 Al\n0.838378 0.709130 0.633980 Al\n0.332746 0.989199 0.622053 Al\n0.667254 0.489199 0.377947 Al\n0.338378 0.209130 0.866020 Al\n0.661622 0.709130 0.133980 Al\n0.161622 0.209130 0.366020 Al\n0.832746 0.489199 0.877947 Al\n0.420306 0.333883 0.124197 Hg\n0.755035 0.100286 0.493138 Hg\n0.920788 0.361893 0.121151 Hg\n0.255035 0.600286 0.006862 Hg\n0.579694 0.833883 0.875803 Hg\n0.079694 0.333883 0.624197 Hg\n0.796346 0.096335 0.743939 Hg\n0.244965 0.600286 0.506862 Hg\n0.579212 0.361893 0.621151 Hg\n0.296346 0.596335 0.756061 Hg\n0.703654 0.096335 0.243939 Hg\n0.920306 0.833883 0.375803 Hg\n0.203654 0.596335 0.256061 Hg\n0.744965 0.100286 0.993138 Hg\n0.420788 0.861893 0.378849 Hg\n0.079212 0.861893 0.878849 Hg\n0.815909 0.221202 0.618297 Sb\n0.684091 0.221202 0.118297 Sb\n0.184091 0.721202 0.381703 Sb\n0.314554 0.475244 0.628660 Sb\n0.685446 0.975244 0.371340 Sb\n0.315909 0.721202 0.881703 Sb\n0.185446 0.475244 0.128660 Sb\n0.814554 0.975244 0.871340 Sb\n0.310460 0.337357 0.945561 Cl\n0.125970 0.847284 0.055862 Cl\n0.141178 0.192474 0.799671 Cl\n0.573332 0.627368 0.434687 Cl\n0.073332 0.127368 0.065313 Cl\n0.474033 0.748504 0.204632 Cl\n0.942710 0.468640 0.772812 Cl\n0.598937 0.516629 0.864936 Cl\n0.885867 0.562522 0.574027 Cl\n0.189540 0.337357 0.445561 Cl\n0.442710 0.968640 0.727188 Cl\n0.426668 0.127368 0.565313 Cl\n0.625970 0.347284 0.444138 Cl\n0.098937 0.016629 0.635064 Cl\n0.641178 0.692474 0.700329 Cl\n0.858822 0.692474 0.200329 Cl\n0.874030 0.347284 0.944138 Cl\n0.614133 0.562522 0.074027 Cl\n0.401063 0.016629 0.135064 Cl\n0.374030 0.847284 0.555862 Cl\n0.901063 0.516629 0.364936 Cl\n0.557290 0.468640 0.272812 Cl\n0.057290 0.968640 0.227188 Cl\n0.358822 0.192474 0.299671 Cl\n0.525967 0.248504 0.795368 Cl\n0.926668 0.627368 0.934687 Cl\n0.810460 0.837357 0.554439 Cl\n0.114133 0.062522 0.425973 Cl\n0.385867 0.062522 0.925973 Cl\n0.689540 0.837357 0.054439 Cl\n0.974033 0.248504 0.295368 Cl\n0.025967 0.748504 0.704632 Cl\n",
"nsites": 64,
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"elements": [
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"Cl"
],
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"density": 4.547250139468499,
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"volume": 2020.8267050064117,
"volume_molar": 19.015160732993138,
"formula_full": "Al8 Hg16 Sb8 Cl32",
"formula_reduced": "AlHg2SbCl4",
"formula_anonymous": "ABC2D4",
"energy": -209.46433828,
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"spacegroup": 33
},
{
"id": "mp-1097884",
"created_at": "2022-09-04T14:48:27.257242Z",
"structure_string": "Be1 F2\n1.0\n2.298649 -3.678562 0.000000\n2.298649 3.678562 0.000000\n0.000000 0.000000 2.395898\nBe F\n1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.852054 0.147946 0.500000 F\n0.147946 0.852054 0.500000 F\n",
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"density": 1.9265529149656253,
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"volume_molar": 8.133523181669,
"formula_full": "Be1 F2",
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"updated_at": "2021-11-28T01:39:14.012000Z",
"spacegroup": 65
},
{
"id": "mp-1077938",
"created_at": "2022-09-04T14:48:27.258209Z",
"structure_string": "Pr2 Cr1 Se4\n1.0\n2.088472 7.225943 0.000000\n-2.088472 7.225943 0.000000\n0.000000 3.788840 6.427157\nPr Cr Se\n2 1 4\ndirect\n0.281365 0.281365 0.712218 Pr\n0.718635 0.718635 0.287782 Pr\n0.000000 0.000000 0.000000 Cr\n0.374188 0.374188 0.994620 Se\n0.625812 0.625812 0.005380 Se\n0.107580 0.107580 0.600045 Se\n0.892420 0.892420 0.399955 Se\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Cr-Pr-Se",
"density": 5.56105746891861,
"density_atomic": 0.03608493663631804,
"volume": 193.98676158280352,
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"formula_full": "Pr2 Cr1 Se4",
"formula_reduced": "Pr2CrSe4",
"formula_anonymous": "AB2C4",
"energy": -44.39656291,
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"updated_at": "2021-11-28T01:39:16.446000Z",
"spacegroup": 12
},
{
"id": "mp-765498",
"created_at": "2022-09-04T14:48:27.270309Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n0.000150 0.001312 5.176179\n7.136640 -0.001629 0.000207\n-0.001861 8.165281 0.002054\nLi V O F\n4 4 4 12\ndirect\n0.452936 0.173719 0.137755 Li\n0.453082 0.326251 0.637656 Li\n0.547180 0.673678 0.138030 Li\n0.547067 0.826320 0.637958 Li\n0.043092 0.494087 0.957476 V\n0.043236 0.005941 0.457292 V\n0.957086 0.994085 0.957803 V\n0.956958 0.505951 0.457604 V\n0.154221 0.041845 0.270564 O\n0.154109 0.458121 0.770798 O\n0.845339 0.542003 0.271172 O\n0.845436 0.958017 0.771324 O\n0.316669 0.065171 0.607184 F\n0.316736 0.434803 0.107220 F\n0.683152 0.565113 0.607538 F\n0.683047 0.934935 0.107550 F\n0.288719 0.099669 0.939567 F\n0.288657 0.400336 0.439485 F\n0.711411 0.599590 0.939878 F\n0.711499 0.900363 0.439781 F\n0.849185 0.243836 0.506585 F\n0.849164 0.256150 0.006622 F\n0.150997 0.744003 0.506558 F\n0.151024 0.756010 0.006591 F\n",
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"elements": [
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],
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"volume": 301.62974070393295,
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"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
"energy": -156.60187651,
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"updated_at": "2021-11-28T01:39:17.743000Z",
"spacegroup": 29
},
{
"id": "mp-1245862",
"created_at": "2022-09-04T14:48:27.320976Z",
"structure_string": "Li6 Mn3 N6\n1.0\n6.410227 0.786204 0.143281\n10.148863 6.052297 0.000000\n0.171304 -0.287252 4.919503\nLi Mn N\n6 3 6\ndirect\n0.681818 0.974535 0.812805 Li\n0.681818 0.343647 0.812805 Li\n0.318182 0.025465 0.187195 Li\n0.318182 0.656353 0.187195 Li\n0.186496 0.906752 0.719506 Li\n0.813504 0.093248 0.280494 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.405516 0.500000 Mn\n0.000000 0.594484 0.500000 Mn\n0.615009 0.835040 0.794188 N\n0.615009 0.549950 0.794188 N\n0.384991 0.164960 0.205812 N\n0.384991 0.450050 0.205812 N\n0.534464 0.732768 0.336660 N\n0.465536 0.267232 0.663340 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.193757544087159,
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"volume": 151.04063112773434,
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"formula_full": "Li6 Mn3 N6",
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{
"id": "mp-1211456",
"created_at": "2022-09-04T14:48:27.132121Z",
"structure_string": "La8 Zr4 Cu4 O24\n1.0\n7.922406 0.000000 0.000000\n0.000000 7.903870 0.000000\n0.000000 0.325720 8.685617\nLa Zr Cu O\n8 4 4 24\ndirect\n0.750000 0.284868 0.728538 La\n0.250000 0.715132 0.271462 La\n0.750000 0.796582 0.740733 La\n0.250000 0.203418 0.259267 La\n0.750000 0.283255 0.294219 La\n0.250000 0.716745 0.705781 La\n0.750000 0.769043 0.306865 La\n0.250000 0.230957 0.693135 La\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.750000 0.028669 0.468471 O\n0.250000 0.971331 0.531529 O\n0.750000 0.529206 0.911963 O\n0.250000 0.470794 0.088037 O\n0.968138 0.750521 0.546893 O\n0.031862 0.249479 0.453107 O\n0.468138 0.249479 0.453107 O\n0.531862 0.750521 0.546893 O\n0.750000 0.472089 0.510774 O\n0.250000 0.527911 0.489226 O\n0.443212 0.942119 0.232234 O\n0.556788 0.057881 0.767766 O\n0.943212 0.057881 0.767766 O\n0.056788 0.942119 0.232234 O\n0.946813 0.566229 0.227173 O\n0.053187 0.433771 0.772827 O\n0.446813 0.433771 0.772827 O\n0.553187 0.566229 0.227173 O\n0.750000 0.914297 0.036342 O\n0.250000 0.085703 0.963658 O\n0.946483 0.248104 0.077070 O\n0.053517 0.751896 0.922930 O\n0.446483 0.751896 0.922930 O\n0.553517 0.248104 0.077070 O\n",
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"volume": 543.8730739615534,
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"formula_full": "La8 Zr4 Cu4 O24",
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"energy": -339.21382959,
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{
"id": "mp-9909",
"created_at": "2022-09-04T14:48:27.135663Z",
"structure_string": "Ba10 Sb6\n1.0\n5.067710 -8.777531 0.000000\n5.067710 8.777531 0.000000\n0.000000 0.000000 7.910811\nBa Sb\n10 6\ndirect\n0.000000 0.255787 0.750000 Ba\n0.000000 0.744213 0.250000 Ba\n0.255787 0.255787 0.250000 Ba\n0.255787 0.000000 0.750000 Ba\n0.744213 0.744213 0.750000 Ba\n0.744213 0.000000 0.250000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.608882 0.000000 0.750000 Sb\n0.608882 0.608882 0.250000 Sb\n0.000000 0.391118 0.250000 Sb\n0.000000 0.608882 0.750000 Sb\n0.391118 0.391118 0.750000 Sb\n0.391118 0.000000 0.250000 Sb\n",
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"formula_full": "Ba10 Sb6",
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{
"id": "mp-1227906",
"created_at": "2022-09-04T14:48:27.144698Z",
"structure_string": "Ba1 La1 Mn1 Sn1 O6\n1.0\n-5.698357 -0.000051 -0.000087\n-0.000086 0.073532 -5.713897\n-2.849259 -4.211697 -2.804075\nBa La Mn Sn O\n1 1 1 1 6\ndirect\n0.752314 0.255850 0.495383 Ba\n0.246817 0.727135 0.506385 La\n0.504204 0.509290 0.991594 Mn\n0.000189 0.999145 0.999629 Sn\n0.761200 0.806993 0.477594 O\n0.235712 0.136470 0.528578 O\n0.283204 0.317759 0.915864 O\n0.230117 0.714797 0.084549 O\n0.800919 0.317766 0.915868 O\n0.685324 0.714794 0.084556 O\n",
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{
"id": "mp-558830",
"created_at": "2022-09-04T14:48:27.146057Z",
"structure_string": "Zn2 Te2 Mo2 O12\n1.0\n5.101379 0.000000 0.000000\n0.000000 5.352422 0.000000\n0.000000 0.000000 9.205844\nZn Te Mo O\n2 2 2 12\ndirect\n0.500000 0.500000 0.524929 Zn\n0.000000 0.000000 0.475071 Zn\n0.000000 0.500000 0.259981 Te\n0.500000 0.000000 0.740019 Te\n0.000000 0.500000 0.806981 Mo\n0.500000 0.000000 0.193019 Mo\n0.220560 0.326008 0.396860 O\n0.779440 0.673992 0.396860 O\n0.737190 0.679376 0.705863 O\n0.279440 0.826008 0.603140 O\n0.656902 0.787573 0.079829 O\n0.843098 0.287573 0.920171 O\n0.262810 0.320624 0.705863 O\n0.720560 0.173992 0.603140 O\n0.237190 0.820624 0.294137 O\n0.762810 0.179376 0.294137 O\n0.156902 0.712427 0.920171 O\n0.343098 0.212427 0.079829 O\n",
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],
"chemical_system": "Mo-O-Te-Zn",
"density": 5.0860037855715925,
"density_atomic": 0.07160955200885796,
"volume": 251.3631142081916,
"volume_molar": 8.409689197964921,
"formula_full": "Zn2 Te2 Mo2 O12",
"formula_reduced": "ZnTeMoO6",
"formula_anonymous": "ABCD6",
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"updated_at": "2021-11-28T01:39:49.551000Z",
"spacegroup": 18
},
{
"id": "mp-1282881",
"created_at": "2022-09-04T14:48:27.147610Z",
"structure_string": "Li2 Co8 O16\n1.0\n5.700366 0.002842 -0.001188\n-2.850399 1.640906 5.018178\n-0.004905 -9.783875 -0.022615\nLi Co O\n2 8 16\ndirect\n0.750943 0.001290 0.251494 Li\n0.249962 0.998734 0.748563 Li\n0.499725 0.500009 0.999999 Co\n0.752162 0.503865 0.751212 Co\n0.748680 0.495870 0.248718 Co\n0.500176 0.500038 0.499994 Co\n0.999633 0.500007 0.999994 Co\n0.001283 0.499955 0.500020 Co\n0.247521 0.496010 0.248281 Co\n0.251143 0.504235 0.751743 Co\n0.906759 0.313313 0.636626 O\n0.404613 0.310225 0.136812 O\n0.594495 0.689808 0.863212 O\n0.093952 0.686560 0.363322 O\n0.096314 0.694551 0.866609 O\n0.594953 0.688077 0.361775 O\n0.137538 0.299482 0.378970 O\n0.653606 0.309858 0.882879 O\n0.337141 0.701900 0.621958 O\n0.844059 0.690234 0.117142 O\n0.154313 0.307919 0.882443 O\n0.664730 0.300759 0.378558 O\n0.346557 0.691990 0.117532 O\n0.861754 0.697946 0.620606 O\n0.406057 0.311990 0.638186 O\n0.901933 0.305376 0.133351 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.402363254853799,
"density_atomic": 0.09298093023189086,
"volume": 279.62723039183413,
"volume_molar": 6.47674823749452,
"formula_full": "Li2 Co8 O16",
"formula_reduced": "Li(CoO2)4",
"formula_anonymous": "AB4C8",
"energy": -173.66641432,
"energy_per_atom": -6.679477473846154,
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"updated_at": "2021-11-28T01:39:39.299000Z",
"spacegroup": 12
},
{
"id": "mp-1222845",
"created_at": "2022-09-04T14:48:25.214209Z",
"structure_string": "Li2 Ti4 Ni1 P4 O20\n1.0\n6.453449 0.000000 0.000000\n-0.089893 7.333549 0.000000\n-0.015858 -0.022654 7.478465\nLi Ti Ni P O\n2 4 1 4 20\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.261221 0.728379 0.840034 Ti\n0.755333 0.214595 0.669625 Ti\n0.738779 0.271621 0.159966 Ti\n0.244667 0.785405 0.330375 Ti\n0.500000 0.500000 0.500000 Ni\n0.751393 0.624550 0.873083 P\n0.246132 0.126486 0.624254 P\n0.248607 0.375450 0.126917 P\n0.753868 0.873514 0.375746 P\n0.557072 0.747784 0.369514 O\n0.441910 0.255884 0.129198 O\n0.442928 0.252216 0.630486 O\n0.558090 0.744116 0.870802 O\n0.753872 0.506844 0.042729 O\n0.249578 0.017158 0.447142 O\n0.246128 0.493156 0.957271 O\n0.750422 0.982842 0.552858 O\n0.264425 0.646689 0.615369 O\n0.768032 0.159841 0.890545 O\n0.735575 0.353311 0.384631 O\n0.231968 0.840159 0.109455 O\n0.945546 0.747432 0.863534 O\n0.057080 0.254455 0.622374 O\n0.054454 0.252568 0.136466 O\n0.942920 0.745545 0.377626 O\n0.743457 0.497655 0.700891 O\n0.238680 0.999021 0.786691 O\n0.256543 0.502345 0.299109 O\n0.761320 0.000979 0.213309 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
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"Ti",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Ti",
"density": 3.3213809422709732,
"density_atomic": 0.08758770520243829,
"volume": 353.9309533039006,
"volume_molar": 6.875554903603472,
"formula_full": "Li2 Ti4 Ni1 P4 O20",
"formula_reduced": "Li2Ti4Ni(PO5)4",
"formula_anonymous": "AB2C4D4E20",
"energy": -253.47165395,
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"energy_uncorrected": -237.19065395,
"band_gap": 2.9379,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.918000Z",
"spacegroup": 2
}
]
}