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{
"id": "mp-1227320",
"created_at": "2022-09-04T14:48:31.667074Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n2.040304 -5.783044 0.000000\n2.040304 5.783044 0.000000\n0.000000 0.000000 4.565803\nCa Ga Ag\n2 1 1\ndirect\n0.355613 0.644387 0.000000 Ca\n0.646661 0.353339 0.500000 Ca\n0.931546 0.068454 0.500000 Ga\n0.066180 0.933820 0.000000 Ag\n",
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{
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"structure_string": "Sb8 N4 O24\n1.0\n5.798110 0.000000 0.000000\n0.000000 10.330833 0.000000\n0.000000 3.809837 9.742762\nSb N O\n8 4 24\ndirect\n0.339031 0.814953 0.319654 Sb\n0.839031 0.185047 0.180346 Sb\n0.660969 0.185047 0.680346 Sb\n0.160969 0.814953 0.819654 Sb\n0.732823 0.895376 0.501397 Sb\n0.232823 0.104624 0.998603 Sb\n0.267177 0.104624 0.498603 Sb\n0.767177 0.895376 0.001397 Sb\n0.227682 0.577504 0.660215 N\n0.727682 0.422496 0.839785 N\n0.772318 0.422496 0.339785 N\n0.272318 0.577504 0.160215 N\n0.411328 0.964550 0.411799 O\n0.911328 0.035450 0.088201 O\n0.588672 0.035450 0.588201 O\n0.088672 0.964550 0.911799 O\n0.430160 0.963122 0.134344 O\n0.930160 0.036878 0.365656 O\n0.569840 0.036878 0.865656 O\n0.069840 0.963122 0.634344 O\n0.327165 0.213811 0.631149 O\n0.827165 0.786189 0.868851 O\n0.672835 0.786189 0.368851 O\n0.172835 0.213811 0.131149 O\n0.193959 0.709581 0.640935 O\n0.693959 0.290419 0.859065 O\n0.806041 0.290419 0.359065 O\n0.306041 0.709581 0.140935 O\n0.259016 0.549862 0.554576 O\n0.759016 0.450138 0.945424 O\n0.740984 0.450138 0.445424 O\n0.240984 0.549862 0.054576 O\n0.227750 0.489661 0.778140 O\n0.727750 0.510339 0.721860 O\n0.772250 0.510339 0.221860 O\n0.272250 0.489661 0.278140 O\n",
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"volume": 583.5846835471552,
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"formula_full": "Sb8 N4 O24",
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"updated_at": "2021-11-28T01:40:00.128000Z",
"spacegroup": 14
},
{
"id": "mp-1522925",
"created_at": "2022-09-04T14:48:30.951617Z",
"structure_string": "Ba1 Nd1 Ni4 O12\n1.0\n5.477850 0.000000 0.000000\n0.000000 5.477850 0.000000\n0.000000 0.000000 7.735895\nBa Nd Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.749174 Ni\n0.000000 0.500000 0.250826 Ni\n0.500000 0.000000 0.749174 Ni\n0.500000 0.000000 0.250826 Ni\n0.233062 0.233062 0.732410 O\n0.233062 0.233062 0.267590 O\n0.766938 0.766938 0.732410 O\n0.766938 0.766938 0.267590 O\n0.766938 0.233062 0.732410 O\n0.766938 0.233062 0.267590 O\n0.233062 0.766938 0.267590 O\n0.233062 0.766938 0.732410 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
"nsites": 18,
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"elements": [
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"Nd",
"Ni",
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],
"chemical_system": "Ba-Nd-Ni-O",
"density": 5.067073526934012,
"density_atomic": 0.07754283360089113,
"volume": 232.12976833739464,
"volume_molar": 7.766211886188787,
"formula_full": "Ba1 Nd1 Ni4 O12",
"formula_reduced": "BaNd(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -108.25416606,
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"updated_at": "2021-11-28T01:40:00.169000Z",
"spacegroup": 123
},
{
"id": "mp-1113281",
"created_at": "2022-09-04T14:48:31.648540Z",
"structure_string": "Cs2 Al1 In1 Br6\n1.0\n0.000000 5.718976 5.718976\n5.718976 0.000000 5.718976\n5.718976 5.718976 0.000000\nCs Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.777564 0.222436 0.222436 Br\n0.222436 0.222436 0.777564 Br\n0.222436 0.777564 0.777564 Br\n0.222436 0.777564 0.222436 Br\n0.777564 0.222436 0.777564 Br\n0.777564 0.777564 0.222436 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Al-Br-Cs-In",
"density": 3.937356718818858,
"density_atomic": 0.02673099854736038,
"volume": 374.0975101353808,
"volume_molar": 22.528678640007897,
"formula_full": "Cs2 Al1 In1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -34.4702974,
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"updated_at": "2021-11-28T01:40:00.204000Z",
"spacegroup": 225
},
{
"id": "mp-22390",
"created_at": "2022-09-04T14:48:19.221073Z",
"structure_string": "Sr4 Ru4 O12\n1.0\n5.614895 0.000000 0.000000\n0.000000 5.660346 0.000000\n0.000000 0.000000 7.928498\nSr Ru O\n4 4 12\ndirect\n0.476032 0.496454 0.250000 Sr\n0.976032 0.003546 0.250000 Sr\n0.523968 0.503546 0.750000 Sr\n0.023968 0.996454 0.750000 Sr\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.218212 0.218471 0.032198 O\n0.718212 0.281529 0.467802 O\n0.781788 0.781529 0.532198 O\n0.281788 0.718471 0.967802 O\n0.781788 0.781529 0.967802 O\n0.281788 0.718471 0.532198 O\n0.218212 0.218471 0.467802 O\n0.718212 0.281529 0.032198 O\n0.005475 0.561344 0.250000 O\n0.505475 0.938656 0.250000 O\n0.994525 0.438656 0.750000 O\n0.494525 0.061344 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 6.2389306234331565,
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"volume": 251.98549330042567,
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"formula_full": "Sr4 Ru4 O12",
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"energy": -147.05508732,
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},
{
"id": "mp-1246759",
"created_at": "2022-09-04T14:48:30.916855Z",
"structure_string": "La1 Mg2 Mn3 S8\n1.0\n6.543700 0.098844 3.937388\n2.275741 6.134566 3.935295\n0.139715 0.096118 7.632941\nLa Mg Mn S\n1 2 3 8\ndirect\n0.499968 0.500056 0.499942 La\n0.876045 0.876002 0.875790 Mg\n0.123962 0.124085 0.124164 Mg\n0.500204 0.499854 0.000385 Mn\n0.999967 0.500022 0.499965 Mn\n0.499951 0.999871 0.499969 Mn\n0.744062 0.744405 0.743904 S\n0.238346 0.238405 0.718670 S\n0.238122 0.718781 0.238457 S\n0.719155 0.238212 0.238464 S\n0.761800 0.281294 0.761472 S\n0.280873 0.761759 0.761504 S\n0.255914 0.255608 0.256064 S\n0.761637 0.761642 0.281252 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "La-Mg-Mn-S",
"density": 3.372804234730938,
"density_atomic": 0.04670464163361035,
"volume": 299.75607370735275,
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"formula_full": "La1 Mg2 Mn3 S8",
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"spacegroup": 166
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{
"id": "mp-1208085",
"created_at": "2022-09-04T14:48:31.214812Z",
"structure_string": "V2 Co4 P4 H6 N2 O18\n1.0\n6.238173 0.000000 0.000000\n0.000000 7.736010 0.000000\n0.000000 0.000000 9.849621\nV Co P H N O\n2 4 4 6 2 18\ndirect\n0.000000 0.204881 0.438443 V\n0.000000 0.795119 0.938443 V\n0.243888 0.501150 0.172594 Co\n0.756112 0.498850 0.672594 Co\n0.243888 0.498850 0.672594 Co\n0.756112 0.501150 0.172594 Co\n0.500000 0.329911 0.427096 P\n0.500000 0.670089 0.927096 P\n0.000000 0.169838 0.118475 P\n0.000000 0.830162 0.618475 P\n0.060223 0.705604 0.338752 H\n0.939777 0.294396 0.838752 H\n0.060223 0.294396 0.838752 H\n0.939777 0.705604 0.338752 H\n0.000000 0.389668 0.325518 H\n0.000000 0.610332 0.825519 H\n0.500000 0.990173 0.169373 N\n0.500000 0.009827 0.669373 N\n0.300528 0.214992 0.415219 O\n0.699472 0.785008 0.915219 O\n0.300528 0.785008 0.915219 O\n0.699472 0.214992 0.415219 O\n0.000000 0.089702 0.263117 O\n0.000000 0.910298 0.763117 O\n0.204033 0.277574 0.093775 O\n0.795967 0.722426 0.593775 O\n0.204033 0.722426 0.593775 O\n0.795967 0.277574 0.093775 O\n0.000000 0.013627 0.018497 O\n0.000000 0.986373 0.518497 O\n0.500000 0.590435 0.071051 O\n0.500000 0.409565 0.571051 O\n0.500000 0.469292 0.313211 O\n0.500000 0.530708 0.813211 O\n0.000000 0.647036 0.079238 O\n0.000000 0.352964 0.579238 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.7373352501797794,
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"volume": 475.32861179329956,
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"formula_full": "V2 Co4 P4 H6 N2 O18",
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"energy": -243.69870089,
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},
{
"id": "mp-1177915",
"created_at": "2022-09-04T14:48:31.293917Z",
"structure_string": "Li4 Mn6 P10 O36\n1.0\n0.000000 4.868154 0.000000\n-12.517676 2.434078 -0.137065\n-0.642297 0.000000 12.564312\nLi Mn P O\n4 6 10 36\ndirect\n0.511290 0.687825 0.864736 Li\n0.800885 0.687825 0.364736 Li\n0.199115 0.312175 0.635264 Li\n0.488710 0.312175 0.135264 Li\n0.170254 0.603643 0.620270 Mn\n0.226103 0.603643 0.120270 Mn\n0.773897 0.396357 0.879730 Mn\n0.829746 0.396357 0.379730 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.066543 0.863733 0.587680 P\n0.069725 0.863733 0.087680 P\n0.157260 0.549659 0.872188 P\n0.293080 0.549659 0.372188 P\n0.706920 0.450341 0.627812 P\n0.842740 0.450341 0.127812 P\n0.930275 0.136267 0.912320 P\n0.933457 0.136267 0.412320 P\n0.735280 0.000000 0.750000 P\n0.264720 0.000000 0.250000 P\n0.613666 0.938055 0.836177 O\n0.223077 0.911825 0.997291 O\n0.448280 0.938055 0.336177 O\n0.996523 0.924550 0.695406 O\n0.865099 0.911825 0.497291 O\n0.078927 0.924550 0.195406 O\n0.367970 0.869613 0.560018 O\n0.762417 0.869613 0.060018 O\n0.022672 0.750576 0.619025 O\n0.226751 0.750576 0.119025 O\n0.230266 0.618495 0.964105 O\n0.234648 0.616737 0.773850 O\n0.151239 0.618495 0.464105 O\n0.148615 0.616737 0.273850 O\n0.755093 0.565255 0.623833 O\n0.835695 0.546900 0.874362 O\n0.679652 0.565255 0.123833 O\n0.617405 0.546900 0.374362 O\n0.382595 0.453100 0.625638 O\n0.320348 0.434745 0.876167 O\n0.164305 0.453100 0.125638 O\n0.244907 0.434745 0.376167 O\n0.851385 0.383263 0.726150 O\n0.848761 0.381505 0.535895 O\n0.765352 0.383263 0.226150 O\n0.769734 0.381505 0.035895 O\n0.773249 0.249424 0.880975 O\n0.977328 0.249424 0.380975 O\n0.237583 0.130387 0.939982 O\n0.632030 0.130387 0.439982 O\n0.921073 0.075450 0.804594 O\n0.134901 0.088175 0.502709 O\n0.003477 0.075450 0.304594 O\n0.551720 0.061945 0.663823 O\n0.776923 0.088175 0.002709 O\n0.386334 0.061945 0.163823 O\n",
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"formula_full": "Li4 Mn6 P10 O36",
"formula_reduced": "Li2Mn3P5O18",
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{
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"structure_string": "Cs12 Pr4 Mo12 O48\n1.0\n6.549472 0.000000 0.000000\n0.000000 9.557229 0.000000\n0.000000 0.000000 26.509518\nCs Pr Mo O\n12 4 12 48\ndirect\n0.250000 0.524728 0.092169 Cs\n0.750000 0.475272 0.907831 Cs\n0.750000 0.975272 0.592169 Cs\n0.250000 0.024728 0.407831 Cs\n0.250000 0.603902 0.679941 Cs\n0.750000 0.396098 0.320059 Cs\n0.750000 0.896098 0.179941 Cs\n0.250000 0.103902 0.820059 Cs\n0.250000 0.688434 0.258996 Cs\n0.750000 0.311566 0.741004 Cs\n0.750000 0.811566 0.758996 Cs\n0.250000 0.188434 0.241004 Cs\n0.250000 0.818454 0.959283 Pr\n0.750000 0.181546 0.040717 Pr\n0.750000 0.681546 0.459283 Pr\n0.250000 0.318454 0.540717 Pr\n0.250000 0.615026 0.825521 Mo\n0.750000 0.384974 0.174479 Mo\n0.750000 0.884974 0.325521 Mo\n0.250000 0.115026 0.674479 Mo\n0.250000 0.753618 0.524333 Mo\n0.750000 0.246382 0.475667 Mo\n0.750000 0.746382 0.024333 Mo\n0.250000 0.253618 0.975667 Mo\n0.250000 0.980212 0.099747 Mo\n0.750000 0.019788 0.900253 Mo\n0.750000 0.519788 0.599747 Mo\n0.250000 0.480212 0.400253 Mo\n0.250000 0.778712 0.792270 O\n0.750000 0.221288 0.207730 O\n0.750000 0.721288 0.292270 O\n0.250000 0.278712 0.707730 O\n0.250000 0.841808 0.054015 O\n0.750000 0.158192 0.945985 O\n0.750000 0.658192 0.554015 O\n0.250000 0.341808 0.445985 O\n0.250000 0.646232 0.893397 O\n0.750000 0.353768 0.106603 O\n0.750000 0.853768 0.393397 O\n0.250000 0.146232 0.606603 O\n0.250000 0.801497 0.588478 O\n0.750000 0.198503 0.411522 O\n0.750000 0.698503 0.088478 O\n0.250000 0.301497 0.911522 O\n0.527529 0.677223 0.992411 O\n0.472471 0.322777 0.007589 O\n0.472471 0.822777 0.492411 O\n0.027529 0.322777 0.007589 O\n0.527529 0.177223 0.507589 O\n0.972471 0.677223 0.992411 O\n0.972471 0.177223 0.507589 O\n0.027529 0.822777 0.492411 O\n0.250000 0.565520 0.518570 O\n0.750000 0.434480 0.481430 O\n0.750000 0.934480 0.018570 O\n0.250000 0.065520 0.981430 O\n0.522253 0.914659 0.905563 O\n0.477747 0.085341 0.094437 O\n0.477747 0.585341 0.405563 O\n0.022253 0.085341 0.094437 O\n0.522253 0.414659 0.594437 O\n0.977747 0.914659 0.905563 O\n0.977747 0.414659 0.594437 O\n0.022253 0.585341 0.405563 O\n0.024819 0.521645 0.806649 O\n0.975181 0.478355 0.193351 O\n0.975181 0.978355 0.306649 O\n0.524819 0.478355 0.193351 O\n0.024819 0.021645 0.693351 O\n0.475181 0.521645 0.806649 O\n0.475181 0.021645 0.693351 O\n0.524819 0.978355 0.306649 O\n0.250000 0.903832 0.161312 O\n0.750000 0.096168 0.838688 O\n0.750000 0.596168 0.661312 O\n0.250000 0.403832 0.338688 O\n",
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"elements": [
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],
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"formula_full": "Cs12 Pr4 Mo12 O48",
"formula_reduced": "Cs3Pr(MoO4)3",
"formula_anonymous": "AB3C3D12",
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"updated_at": "2021-11-28T01:40:00.306000Z",
"spacegroup": 62
},
{
"id": "mp-768859",
"created_at": "2022-09-04T14:48:30.628836Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.442349 0.000000 0.000000\n0.000000 8.513575 0.000000\n0.000000 0.686564 10.067658\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.902985 0.617136 Li\n0.979902 0.752294 0.880742 Li\n0.520098 0.752294 0.880742 Li\n0.979306 0.738323 0.364042 Li\n0.520694 0.738323 0.364042 Li\n0.479306 0.261677 0.635958 Li\n0.020694 0.261677 0.635958 Li\n0.479902 0.247706 0.119258 Li\n0.020098 0.247706 0.119258 Li\n0.250000 0.097015 0.382864 Li\n0.250000 0.661345 0.607366 Mn\n0.250000 0.658810 0.101377 Mn\n0.750000 0.341190 0.898623 Mn\n0.750000 0.338655 0.392634 Mn\n0.750000 0.585746 0.638877 P\n0.750000 0.581611 0.136748 P\n0.250000 0.418389 0.863252 P\n0.250000 0.414254 0.361123 P\n0.250000 0.964187 0.639448 C\n0.250000 0.953517 0.146293 C\n0.750000 0.046483 0.853707 C\n0.750000 0.035813 0.360552 C\n0.250000 0.924090 0.516846 O\n0.750000 0.903851 0.814836 O\n0.250000 0.919830 0.025545 O\n0.250000 0.848010 0.732769 O\n0.750000 0.892829 0.331776 O\n0.250000 0.834988 0.240120 O\n0.936276 0.688036 0.585571 O\n0.563724 0.688036 0.585571 O\n0.940108 0.673580 0.079287 O\n0.559892 0.673580 0.079287 O\n0.250000 0.591464 0.905190 O\n0.750000 0.570216 0.792966 O\n0.250000 0.580661 0.413689 O\n0.750000 0.572777 0.291862 O\n0.250000 0.427223 0.708138 O\n0.750000 0.419339 0.586311 O\n0.250000 0.429784 0.207034 O\n0.750000 0.408536 0.094810 O\n0.059892 0.326420 0.920713 O\n0.440108 0.326420 0.920713 O\n0.436276 0.311964 0.414429 O\n0.063724 0.311964 0.414429 O\n0.750000 0.165012 0.759880 O\n0.250000 0.107171 0.668224 O\n0.750000 0.151990 0.267231 O\n0.750000 0.080170 0.974455 O\n0.250000 0.096149 0.185164 O\n0.750000 0.075910 0.483154 O\n",
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"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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{
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"structure_string": "Nd1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.283143 -4.283143\n4.283143 0.000000 -4.283143\n4.283143 -4.283143 -0.000000\nNd Eu Sb O\n1 2 1 6\ndirect\n0.000000 -0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732668 0.267332 0.267332 O\n0.267332 0.732668 0.732668 O\n0.732668 0.267332 0.732668 O\n0.267332 0.732668 0.267332 O\n0.732668 0.732668 0.267332 O\n0.267332 0.267332 0.732668 O\n",
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],
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"volume": 157.15120612786626,
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"formula_full": "Nd1 Eu2 Sb1 O6",
"formula_reduced": "NdEu2SbO6",
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{
"id": "mp-1225624",
"created_at": "2022-09-04T14:48:31.266068Z",
"structure_string": "Eu2 Mg1 Ga3\n1.0\n2.354877 5.471975 0.000000\n-2.354877 5.471975 0.000000\n0.000000 5.276825 5.543341\nEu Mg Ga\n2 1 3\ndirect\n0.953300 0.953300 0.798477 Eu\n0.045785 0.045785 0.201664 Eu\n0.336237 0.336237 0.597836 Mg\n0.669248 0.669248 0.397725 Ga\n0.654176 0.654176 0.788965 Ga\n0.341253 0.341253 0.215334 Ga\n",
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]
}