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{
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{
"id": "mp-1206536",
"created_at": "2022-09-04T14:39:38.566791Z",
"structure_string": "Ba2 In1 Sb1 O6\n1.0\n0.000000 4.197516 4.197516\n4.197516 0.000000 4.197516\n4.197516 4.197516 0.000000\nBa In Sb 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 In\n0.000000 0.000000 0.000000 Sb\n0.759934 0.240066 0.240066 O\n0.240066 0.759934 0.759934 O\n0.240066 0.759934 0.240066 O\n0.759934 0.240066 0.759934 O\n0.240066 0.240066 0.759934 O\n0.759934 0.759934 0.240066 O\n",
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{
"id": "mp-1227066",
"created_at": "2022-09-04T14:39:38.624628Z",
"structure_string": "Ce1 Pr3 Fe34\n1.0\n4.290576 4.849540 0.000000\n-4.290576 4.849540 0.000000\n0.000000 2.109669 12.770614\nCe Pr Fe\n1 3 34\ndirect\n0.342940 0.342940 0.671424 Ce\n0.342027 0.342027 0.171138 Pr\n0.657124 0.657124 0.828322 Pr\n0.657948 0.657949 0.329117 Pr\n0.097324 0.097324 0.548905 Fe\n0.096383 0.096383 0.047974 Fe\n0.903657 0.903657 0.951390 Fe\n0.903827 0.903827 0.452353 Fe\n0.999600 0.999600 0.749800 Fe\n0.000060 0.000060 0.250041 Fe\n0.999418 0.499966 0.500032 Fe\n0.000295 0.499853 0.999784 Fe\n0.499853 0.000295 0.999784 Fe\n0.499966 0.999418 0.500032 Fe\n0.709478 0.289276 0.500913 Fe\n0.712536 0.287955 0.999524 Fe\n0.288734 0.001477 0.854730 Fe\n0.288014 0.999491 0.356381 Fe\n0.000763 0.710497 0.644361 Fe\n0.000047 0.711878 0.144083 Fe\n0.710497 0.000763 0.644361 Fe\n0.711878 0.000047 0.144083 Fe\n0.001477 0.288734 0.854730 Fe\n0.999491 0.288014 0.356381 Fe\n0.287955 0.712536 0.999524 Fe\n0.289276 0.709478 0.500913 Fe\n0.657348 0.657348 0.577550 Fe\n0.659013 0.659013 0.076669 Fe\n0.657482 0.155013 0.828381 Fe\n0.658895 0.153183 0.329753 Fe\n0.155013 0.657482 0.828381 Fe\n0.153183 0.658895 0.329753 Fe\n0.341829 0.341829 0.922310 Fe\n0.340883 0.340883 0.424331 Fe\n0.341784 0.846370 0.670810 Fe\n0.341029 0.846601 0.170586 Fe\n0.846370 0.341784 0.670810 Fe\n0.846601 0.341029 0.170586 Fe\n",
"nsites": 38,
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"elements": [
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],
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"density": 7.6913607858335595,
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"volume": 531.4445025298018,
"volume_molar": 8.422193685164848,
"formula_full": "Ce1 Pr3 Fe34",
"formula_reduced": "CePr3Fe34",
"formula_anonymous": "AB3C34",
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"spacegroup": 8
},
{
"id": "mp-1105510",
"created_at": "2022-09-04T14:39:38.644779Z",
"structure_string": "Mn4 Cr2 Sb2 O12\n1.0\n5.306461 0.000676 -0.029397\n0.000719 5.456843 0.004658\n0.005970 0.006566 7.685541\nMn Cr Sb O\n4 2 2 12\ndirect\n0.987943 0.947565 0.252294 Mn\n0.012029 0.052397 0.747725 Mn\n0.488159 0.552032 0.752018 Mn\n0.511864 0.447977 0.247992 Mn\n0.000042 0.499956 0.499970 Cr\n0.499950 0.000008 0.999971 Cr\n0.499999 0.999988 0.499990 Sb\n0.999974 0.499994 0.000000 Sb\n0.189947 0.808527 0.561444 O\n0.689536 0.690659 0.061318 O\n0.810074 0.191457 0.438571 O\n0.310455 0.309398 0.938690 O\n0.187113 0.805460 0.933535 O\n0.686752 0.694403 0.433491 O\n0.812842 0.194543 0.066469 O\n0.313300 0.305586 0.566535 O\n0.620116 0.943075 0.748350 O\n0.120524 0.556872 0.248258 O\n0.379874 0.056958 0.251639 O\n0.879508 0.443143 0.751738 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.665204365680684,
"density_atomic": 0.0898685163203477,
"volume": 222.54734826941473,
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"formula_full": "Mn4 Cr2 Sb2 O12",
"formula_reduced": "Mn2CrSbO6",
"formula_anonymous": "ABC2D6",
"energy": -165.15345768999998,
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"updated_at": "2021-11-28T01:34:28.755000Z",
"spacegroup": 14
},
{
"id": "mp-1226292",
"created_at": "2022-09-04T14:39:38.648650Z",
"structure_string": "Cr4 Se3 S3\n1.0\n5.833658 -3.072910 0.000000\n5.833658 3.072910 0.000000\n4.214987 0.000000 5.070329\nCr Se S\n4 3 3\ndirect\n0.994019 0.994019 0.994019 Cr\n0.508944 0.508944 0.508944 Cr\n0.324585 0.324585 0.324585 Cr\n0.663731 0.663731 0.663731 Cr\n0.749437 0.411705 0.087299 Se\n0.411705 0.087299 0.749437 Se\n0.087299 0.749437 0.411705 Se\n0.263964 0.591053 0.905264 S\n0.591053 0.905264 0.263964 S\n0.905264 0.263964 0.591053 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cr-S-Se",
"density": 4.942391024944994,
"density_atomic": 0.055010179018172775,
"volume": 181.78453839782034,
"volume_molar": 10.94732078223299,
"formula_full": "Cr4 Se3 S3",
"formula_reduced": "Cr4(SeS)3",
"formula_anonymous": "A3B3C4",
"energy": -70.49789774999999,
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"updated_at": "2021-11-28T01:34:23.927000Z",
"spacegroup": 146
},
{
"id": "mp-1173027",
"created_at": "2022-09-04T14:39:40.045053Z",
"structure_string": "Al4 C1 O1\n1.0\n3.019380 0.000000 -1.141218\n-1.775647 4.231757 4.431827\n0.268078 -0.973856 5.274142\nAl C O\n4 1 1\ndirect\n0.372458 0.871698 0.001519 Al\n0.643274 0.870433 0.545683 Al\n0.297385 0.327080 0.940610 Al\n0.683686 0.456053 0.455265 Al\n0.656465 0.651544 0.009843 C\n0.346732 0.073192 0.547080 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-C-O",
"density": 2.8307240594058465,
"density_atomic": 0.07524270321965719,
"volume": 79.74195162133007,
"volume_molar": 8.003620952346,
"formula_full": "Al4 C1 O1",
"formula_reduced": "Al4CO",
"formula_anonymous": "ABC4",
"energy": -33.39034585,
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"updated_at": "2021-11-28T01:34:39.051000Z",
"spacegroup": 8
},
{
"id": "mp-755076",
"created_at": "2022-09-04T14:39:38.181228Z",
"structure_string": "Li10 Co6 Ni4 O20\n1.0\n5.145093 0.262199 -0.000627\n2.360866 2.526376 6.812258\n1.945854 -9.994701 0.289165\nLi Co Ni O\n10 6 4 20\ndirect\n0.000093 0.499236 0.500334 Li\n0.999908 0.500764 0.999663 Li\n0.795517 0.410410 0.251931 Li\n0.795177 0.410583 0.751346 Li\n0.204827 0.589427 0.748642 Li\n0.204464 0.589604 0.248074 Li\n0.604186 0.790041 0.746237 Li\n0.601942 0.791485 0.246847 Li\n0.398040 0.208529 0.253154 Li\n0.395812 0.209964 0.753764 Li\n0.000003 0.000004 0.249998 Co\n0.804232 0.884152 0.493440 Co\n0.195767 0.115837 0.006557 Co\n0.000012 0.000000 0.749999 Co\n0.801225 0.884589 0.994383 Co\n0.198795 0.115402 0.505603 Co\n0.406746 0.694881 0.499207 Ni\n0.402516 0.695375 0.998853 Ni\n0.597455 0.304646 0.501175 Ni\n0.593239 0.305164 0.000817 Ni\n0.196567 0.856220 0.886569 O\n0.198917 0.856326 0.388170 O\n0.801073 0.143682 0.111826 O\n0.803436 0.143778 0.613432 O\n0.397080 0.938598 0.615766 O\n0.397514 0.938908 0.116294 O\n0.602498 0.061066 0.383693 O\n0.602929 0.061394 0.884227 O\n0.589713 0.544556 0.612984 O\n0.587450 0.543653 0.111253 O\n0.412554 0.456324 0.388758 O\n0.410308 0.455397 0.887009 O\n0.006832 0.224649 0.368963 O\n0.006884 0.223739 0.867444 O\n0.993132 0.776273 0.632556 O\n0.993177 0.775342 0.131029 O\n0.795974 0.663313 0.381815 O\n0.799347 0.663552 0.880229 O\n0.200654 0.336444 0.619768 O\n0.204009 0.336693 0.118193 O\n",
"nsites": 40,
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"formula_full": "Li10 Co6 Ni4 O20",
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{
"id": "mp-1215658",
"created_at": "2022-09-04T14:39:38.290510Z",
"structure_string": "Zn1 Fe4 Co1 O8\n1.0\n5.241816 -3.026862 0.000000\n5.241816 3.026862 0.000000\n3.493968 0.000000 4.942744\nZn Fe Co O\n1 4 1 8\ndirect\n0.001156 0.001156 0.001156 Zn\n0.622867 0.622867 0.622867 Fe\n0.494337 0.001618 0.001618 Fe\n0.001618 0.001618 0.494337 Fe\n0.001618 0.494337 0.001618 Fe\n0.376906 0.376906 0.376906 Co\n0.230936 0.751396 0.751396 O\n0.751396 0.751396 0.230936 O\n0.751396 0.230936 0.751396 O\n0.756357 0.756357 0.756357 O\n0.778532 0.246097 0.246097 O\n0.246097 0.246097 0.778532 O\n0.246097 0.778532 0.246097 O\n0.240687 0.240687 0.240687 O\n",
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],
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"volume": 156.84566017464667,
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"formula_full": "Zn1 Fe4 Co1 O8",
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"spacegroup": 160
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{
"id": "mp-766603",
"created_at": "2022-09-04T14:39:38.369287Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.303279 0.000000 0.000000\n-0.057913 -9.028846 0.000000\n2.287118 4.489062 9.984669\nLi Fe B O\n5 8 8 24\ndirect\n0.164406 0.842712 0.658411 Li\n0.352085 0.703792 0.395098 Li\n0.601225 0.952075 0.920969 Li\n0.923740 0.574957 0.163213 Li\n0.671164 0.336707 0.656323 Li\n0.409980 0.737126 0.132609 Fe\n0.095313 0.765093 0.879194 Fe\n0.843739 0.873198 0.384577 Fe\n0.657117 0.654011 0.623736 Fe\n0.357347 0.344537 0.371936 Fe\n0.152232 0.156563 0.630728 Fe\n0.903413 0.219305 0.136540 Fe\n0.595219 0.271380 0.881829 Fe\n0.647382 0.986718 0.634035 B\n0.885785 0.888253 0.121860 B\n0.152424 0.484376 0.628709 B\n0.397604 0.400792 0.129087 B\n0.861531 0.519424 0.375655 B\n0.596175 0.603412 0.870857 B\n0.351858 0.021635 0.383083 B\n0.102105 0.104065 0.877071 B\n0.111808 0.856242 0.072601 O\n0.452229 0.870391 0.343303 O\n0.217650 0.960004 0.862729 O\n0.493362 0.853086 0.614308 O\n0.884948 0.968551 0.598746 O\n0.808757 0.786434 0.176270 O\n0.273727 0.535944 0.141301 O\n0.065998 0.644159 0.672752 O\n0.714681 0.717781 0.837007 O\n0.618787 0.529076 0.411856 O\n0.975641 0.649389 0.367525 O\n0.378510 0.646224 0.920421 O\n0.630460 0.372020 0.077645 O\n0.384890 0.461917 0.582704 O\n0.308106 0.289392 0.171362 O\n0.979692 0.374375 0.344969 O\n0.693120 0.458015 0.853740 O\n0.222920 0.218637 0.848971 O\n0.131698 0.038661 0.433831 O\n0.474321 0.150862 0.376607 O\n0.014075 0.364004 0.634421 O\n0.742024 0.008125 0.107622 O\n0.558372 0.144387 0.686282 O\n0.862923 0.128330 0.913473 O\n",
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{
"id": "mp-1026423",
"created_at": "2022-09-04T14:39:38.378269Z",
"structure_string": "Mg14 Ga1 Bi1\n1.0\n6.395744 0.000000 -0.000000\n-3.197872 5.538876 0.000000\n-0.000000 -0.000000 10.335076\nMg Ga Bi\n14 1 1\ndirect\n0.165862 0.832931 0.125000 Mg\n0.166095 0.833047 0.625000 Mg\n0.667069 0.334138 0.125000 Mg\n0.666953 0.333905 0.625000 Mg\n0.667069 0.832931 0.125000 Mg\n0.666953 0.833047 0.625000 Mg\n0.335434 0.164566 0.369679 Mg\n0.335434 0.164566 0.880321 Mg\n0.335434 0.670870 0.369679 Mg\n0.335434 0.670870 0.880321 Mg\n0.829130 0.164566 0.369679 Mg\n0.829130 0.164566 0.880321 Mg\n0.833333 0.666667 0.375760 Mg\n0.833333 0.666667 0.874240 Mg\n0.166667 0.333333 0.125000 Ga\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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{
"id": "mp-1216886",
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"structure_string": "Tm4 Co1 Sn8\n1.0\n0.000000 0.000000 4.410916\n4.403668 0.000000 0.000000\n0.000000 16.605102 0.000000\nTm Co Sn\n4 1 8\ndirect\n0.250000 0.000000 0.098491 Tm\n0.250000 0.500000 0.603323 Tm\n0.750000 0.500000 0.396730 Tm\n0.750000 0.000000 0.899306 Tm\n0.250000 0.000000 0.308383 Co\n0.250000 0.000000 0.455336 Sn\n0.250000 0.500000 0.936071 Sn\n0.750000 0.500000 0.062383 Sn\n0.750000 0.000000 0.574127 Sn\n0.250000 0.500000 0.236727 Sn\n0.250000 0.000000 0.748378 Sn\n0.750000 0.000000 0.238901 Sn\n0.750000 0.500000 0.752844 Sn\n",
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],
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"formula_reduced": "Tm4CoSn8",
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},
{
"id": "mp-1219022",
"created_at": "2022-09-04T14:39:38.410894Z",
"structure_string": "Sm1 Ti1 Fe11\n1.0\n0.000000 0.000000 4.711788\n-4.288989 4.256923 2.355894\n-4.288989 -4.256923 -2.355894\nSm Ti Fe\n1 1 11\ndirect\n0.004842 0.995158 0.004842 Sm\n0.632023 0.367977 0.632023 Ti\n0.499874 0.997930 0.499619 Fe\n0.001815 0.997930 0.499619 Fe\n0.499874 0.500381 0.002070 Fe\n0.001815 0.500381 0.002070 Fe\n0.730804 0.769196 0.230804 Fe\n0.274450 0.225550 0.774450 Fe\n0.499230 0.775522 0.773981 Fe\n0.499230 0.226019 0.224478 Fe\n0.354407 0.645593 0.354407 Fe\n0.000818 0.355897 0.357534 Fe\n0.000818 0.642466 0.644103 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Ti",
"Fe"
],
"chemical_system": "Fe-Sm-Ti",
"density": 7.84183611500002,
"density_atomic": 0.0755573796069669,
"volume": 172.05466981019168,
"volume_molar": 7.97028800009459,
"formula_full": "Sm1 Ti1 Fe11",
"formula_reduced": "SmTiFe11",
"formula_anonymous": "ABC11",
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"spacegroup": 44
},
{
"id": "mp-1190474",
"created_at": "2022-09-04T14:39:38.412357Z",
"structure_string": "Tb2 Cu1 Te2 S2 O14\n1.0\n5.019870 0.004603 1.437031\n-0.395289 7.082720 3.693622\n-0.027510 0.036643 8.256720\nTb Cu Te S O\n2 1 2 2 14\ndirect\n0.926087 0.748781 0.982212 Tb\n0.073913 0.251219 0.017788 Tb\n0.000000 0.000000 0.500000 Cu\n0.488385 0.729202 0.654264 Te\n0.511615 0.270798 0.345736 Te\n0.250794 0.747874 0.251025 S\n0.749206 0.252126 0.748975 S\n0.137343 0.587578 0.241931 O\n0.862657 0.412422 0.758069 O\n0.139136 0.748013 0.434211 O\n0.860864 0.251987 0.565789 O\n0.545389 0.737335 0.214791 O\n0.454611 0.262665 0.785209 O\n0.175155 0.921374 0.093174 O\n0.824845 0.078626 0.906826 O\n0.251241 0.561790 0.889839 O\n0.748759 0.438210 0.110161 O\n0.729382 0.812524 0.743419 O\n0.270618 0.187476 0.256581 O\n0.249258 0.927352 0.657480 O\n0.750742 0.072648 0.342520 O\n",
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"elements": [
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],
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"density_atomic": 0.07163409271770639,
"volume": 293.1565013708795,
"volume_molar": 8.406808171259854,
"formula_full": "Tb2 Cu1 Te2 S2 O14",
"formula_reduced": "Tb2CuTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
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"updated_at": "2021-11-28T01:34:26.134000Z",
"spacegroup": 2
}
]
}