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{
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{
"id": "mp-1047543",
"created_at": "2022-09-04T14:45:26.384280Z",
"structure_string": "Mg4 Bi8 O16\n1.0\n3.393294 0.000000 0.000000\n0.000000 11.163353 0.000000\n0.000000 0.000000 11.311828\nMg Bi O\n4 8 16\ndirect\n0.022670 0.857194 0.250000 Mg\n0.022670 0.642806 0.750000 Mg\n0.977330 0.357194 0.250000 Mg\n0.977330 0.142806 0.750000 Mg\n0.688851 0.618102 0.420523 Bi\n0.688851 0.881898 0.920523 Bi\n0.311149 0.381898 0.920523 Bi\n0.688851 0.881898 0.579477 Bi\n0.311149 0.381898 0.579477 Bi\n0.688851 0.618102 0.079477 Bi\n0.311149 0.118102 0.079477 Bi\n0.311149 0.118102 0.420523 Bi\n0.169392 0.473445 0.119351 O\n0.830608 0.526555 0.880649 O\n0.165188 0.750000 0.000000 O\n0.830608 0.973445 0.119351 O\n0.830608 0.973445 0.380649 O\n0.565882 0.757945 0.750000 O\n0.169392 0.026555 0.880649 O\n0.434118 0.257945 0.750000 O\n0.165188 0.750000 0.500000 O\n0.834812 0.250000 0.000000 O\n0.169392 0.473445 0.380649 O\n0.434118 0.242055 0.250000 O\n0.565882 0.742055 0.250000 O\n0.834812 0.250000 0.500000 O\n0.169392 0.026555 0.619351 O\n0.830608 0.526555 0.619351 O\n",
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"formula_full": "Mg4 Bi8 O16",
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{
"id": "mp-1217321",
"created_at": "2022-09-04T14:45:26.385317Z",
"structure_string": "Th2 Fe1 Si3\n1.0\n-2.032202 2.068119 7.065479\n2.032202 -2.068119 7.065479\n2.032202 2.068119 -7.065479\nTh Fe Si\n2 1 3\ndirect\n0.747757 0.247757 0.500000 Th\n0.004331 0.004331 0.000000 Th\n0.165443 0.665443 0.500000 Fe\n0.588198 0.588198 0.000000 Si\n0.326359 0.826359 0.500000 Si\n0.417912 0.417912 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Fe-Si-Th",
"density": 8.446362788028013,
"density_atomic": 0.050513475461512795,
"volume": 118.78018578570222,
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"formula_full": "Th2 Fe1 Si3",
"formula_reduced": "Th2FeSi3",
"formula_anonymous": "AB2C3",
"energy": -43.40089463,
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"updated_at": "2021-11-28T01:36:56.575000Z",
"spacegroup": 44
},
{
"id": "mp-1179721",
"created_at": "2022-09-04T14:45:26.399037Z",
"structure_string": "Rb8 P8 H16 O32\n1.0\n6.327644 0.000000 0.000000\n0.000000 9.672701 0.000000\n0.000000 4.686571 14.778288\nRb P H O\n8 8 16 32\ndirect\n0.741833 0.896937 0.881803 Rb\n0.241833 0.103063 0.618197 Rb\n0.258167 0.103063 0.118197 Rb\n0.758167 0.896937 0.381803 Rb\n0.736472 0.402440 0.383398 Rb\n0.236472 0.597560 0.116602 Rb\n0.263528 0.597560 0.616602 Rb\n0.763528 0.402440 0.883398 Rb\n0.266203 0.145501 0.870887 P\n0.766203 0.854499 0.629113 P\n0.733797 0.854499 0.129113 P\n0.233797 0.145501 0.370887 P\n0.240805 0.647708 0.371829 P\n0.740805 0.352292 0.128171 P\n0.759195 0.352292 0.628171 P\n0.259195 0.647708 0.871829 P\n0.232593 0.904752 0.932561 H\n0.732593 0.095248 0.567439 H\n0.767407 0.095248 0.067439 H\n0.267407 0.904752 0.432561 H\n0.224865 0.403639 0.430361 H\n0.724865 0.596361 0.069639 H\n0.775135 0.596361 0.569639 H\n0.275135 0.403639 0.930361 H\n0.013388 0.234969 0.765835 H\n0.513388 0.765031 0.734165 H\n0.986612 0.765031 0.234165 H\n0.486612 0.234969 0.265835 H\n0.477656 0.732517 0.259854 H\n0.977656 0.267483 0.240146 H\n0.522344 0.267483 0.740146 H\n0.022344 0.732517 0.759854 H\n0.251927 0.997730 0.950736 O\n0.751927 0.002270 0.549264 O\n0.327508 0.260812 0.914303 O\n0.827508 0.739188 0.585697 O\n0.416718 0.130552 0.796665 O\n0.916718 0.869448 0.703335 O\n0.029607 0.168719 0.832203 O\n0.529607 0.831281 0.667797 O\n0.748073 0.002270 0.049264 O\n0.248073 0.997730 0.450736 O\n0.672492 0.739188 0.085697 O\n0.172492 0.260812 0.414303 O\n0.583282 0.869448 0.203335 O\n0.083282 0.130552 0.296665 O\n0.970393 0.831281 0.167797 O\n0.470393 0.168719 0.332203 O\n0.254672 0.495569 0.448489 O\n0.754672 0.504431 0.051511 O\n0.307257 0.760363 0.416367 O\n0.807257 0.239637 0.083633 O\n0.414935 0.633776 0.299901 O\n0.914935 0.366224 0.200099 O\n0.021850 0.667775 0.327789 O\n0.521850 0.332225 0.172211 O\n0.745328 0.504431 0.551511 O\n0.245328 0.495569 0.948489 O\n0.692743 0.239637 0.583633 O\n0.192743 0.760363 0.916367 O\n0.585065 0.366224 0.700099 O\n0.085065 0.633776 0.799901 O\n0.978150 0.332225 0.672211 O\n0.478150 0.667775 0.827789 O\n",
"nsites": 64,
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"elements": [
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"H",
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],
"chemical_system": "H-O-P-Rb",
"density": 2.6796682302854937,
"density_atomic": 0.07075645200731064,
"volume": 904.5111531791821,
"volume_molar": 8.511083567867118,
"formula_full": "Rb8 P8 H16 O32",
"formula_reduced": "RbP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -403.69005909,
"energy_per_atom": -6.30765717328125,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.263000Z",
"spacegroup": 14
},
{
"id": "mp-1078005",
"created_at": "2022-09-04T14:45:26.407691Z",
"structure_string": "K1 Cu4 Sb2\n1.0\n9.120099 -2.156450 0.000000\n9.120099 2.156450 0.000000\n8.610206 0.000000 3.700114\nK Cu Sb\n1 4 2\ndirect\n0.000000 0.000000 0.000000 K\n0.857216 0.857216 0.857216 Cu\n0.142784 0.142784 0.142784 Cu\n0.548330 0.548330 0.548330 Cu\n0.451670 0.451670 0.451670 Cu\n0.757318 0.757318 0.757318 Sb\n0.242682 0.242682 0.242682 Sb\n",
"nsites": 7,
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"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-K-Sb",
"density": 6.124623823110998,
"density_atomic": 0.04809655760472507,
"volume": 145.54056149981741,
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"formula_full": "K1 Cu4 Sb2",
"formula_reduced": "K(Cu2Sb)2",
"formula_anonymous": "AB2C4",
"energy": -27.10120189,
"energy_per_atom": -3.8716002699999996,
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"updated_at": "2021-11-28T01:36:53.983000Z",
"spacegroup": 166
},
{
"id": "mp-567144",
"created_at": "2022-09-04T14:45:26.407873Z",
"structure_string": "Sb4\n1.0\n-4.107000 4.107000 2.028685\n4.107000 -4.107000 2.028685\n4.107000 4.107000 -2.028685\nSb\n4\ndirect\n0.650122 0.849878 0.500000 Sb\n0.150122 0.650122 0.800243 Sb\n0.349878 0.150122 0.500000 Sb\n0.849878 0.349878 0.199757 Sb\n",
"nsites": 4,
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"density": 5.908669698900873,
"density_atomic": 0.02922375217101227,
"volume": 136.87496309826,
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"formula_full": "Sb4",
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"spacegroup": 140
},
{
"id": "mp-12103",
"created_at": "2022-09-04T14:45:26.408289Z",
"structure_string": "N2\n1.0\n1.964502 -3.402617 0.000000\n1.964502 3.402617 0.000000\n0.000000 0.000000 6.393125\nN\n2\ndirect\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"volume": 85.46902198354636,
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"updated_at": "2021-11-28T01:37:00.588000Z",
"spacegroup": 194
},
{
"id": "mp-1225996",
"created_at": "2022-09-04T14:45:26.412999Z",
"structure_string": "Eu2 Gd2 Ti4 O14\n1.0\n-3.620276 3.652710 5.153139\n3.620276 -3.652710 5.153139\n3.620276 3.652710 -5.153139\nEu Gd Ti O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.126984 0.876984 0.250000 O\n0.873016 0.123016 0.750000 O\n0.423363 0.173363 0.250000 O\n0.825445 0.575445 0.250000 O\n0.425566 0.577770 0.251870 O\n0.825900 0.173696 0.248130 O\n0.425566 0.173696 0.847795 O\n0.825900 0.577770 0.652205 O\n0.576637 0.826637 0.750000 O\n0.174555 0.424555 0.750000 O\n0.574434 0.422230 0.748130 O\n0.174100 0.826304 0.751870 O\n0.574434 0.826304 0.152205 O\n0.174100 0.422230 0.347795 O\n",
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"formula_full": "Eu2 Gd2 Ti4 O14",
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{
"id": "mp-1223095",
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"structure_string": "La2 Ti3 Bi2 O12\n1.0\n0.000000 2.725377 16.679492\n2.721663 0.000000 16.679492\n2.721663 2.725377 0.000000\nLa Ti Bi O\n2 3 2 12\ndirect\n0.562338 0.570106 0.437662 La\n0.429894 0.437662 0.570106 La\n0.005151 0.994849 0.994849 Ti\n0.870836 0.871665 0.129164 Ti\n0.128335 0.129164 0.871665 Ti\n0.711552 0.711705 0.288448 Bi\n0.288295 0.288448 0.711705 Bi\n0.884502 0.883306 0.616013 O\n0.383987 0.383821 0.115498 O\n0.116694 0.115498 0.383821 O\n0.616179 0.616013 0.883306 O\n0.943465 0.938935 0.056535 O\n0.061065 0.056535 0.938935 O\n0.749939 0.750061 0.750061 O\n0.249939 0.250061 0.250061 O\n0.817372 0.817614 0.182628 O\n0.182386 0.182628 0.817614 O\n0.044354 0.955646 0.483281 O\n0.516719 0.483281 0.955646 O\n",
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"formula_full": "La2 Ti3 Bi2 O12",
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{
"id": "mp-1521103",
"created_at": "2022-09-04T14:45:26.457407Z",
"structure_string": "Ba4 Pr4 Eu4 Nb4 O24\n1.0\n8.673726 0.000000 0.000000\n0.000000 8.653532 0.000000\n0.000000 0.000000 8.584053\nBa Pr Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 -0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980391 0.205388 0.287943 O\n0.019609 0.794612 0.287943 O\n0.019609 0.205388 0.712057 O\n0.980391 0.794612 0.712057 O\n0.288657 0.980183 0.205807 O\n0.288657 0.019817 0.794193 O\n0.711343 0.019817 0.205807 O\n0.711343 0.980183 0.794193 O\n0.211977 0.282470 0.979870 O\n0.788023 0.282470 0.020130 O\n0.211977 0.717530 0.020130 O\n0.788023 0.717530 0.979870 O\n0.519609 0.294612 0.212057 O\n0.480391 0.705388 0.212057 O\n0.480391 0.294612 0.787943 O\n0.519609 0.705388 0.787943 O\n0.211343 0.519817 0.294193 O\n0.211343 0.480183 0.705807 O\n0.788657 0.480183 0.294193 O\n0.788657 0.519817 0.705807 O\n0.288023 0.217530 0.520130 O\n0.711977 0.217530 0.479870 O\n0.288023 0.782470 0.479870 O\n0.711977 0.782470 0.520130 O\n",
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{
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],
"chemical_system": "Na-O-Tb-V",
"density": 3.8827639601961135,
"density_atomic": 0.07151051225359639,
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"formula_full": "Na18 Tb6 V12 O48",
"formula_reduced": "Na3TbV2O8",
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"band_gap": 3.7172,
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"updated_at": "2021-11-28T01:36:56.034000Z",
"spacegroup": 9
},
{
"id": "mp-556766",
"created_at": "2022-09-04T14:45:26.429099Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n12.368961 0.000000 0.000000\n0.000000 5.235922 0.000000\n0.000000 2.646897 6.136507\nEr Mo O F\n4 4 16 4\ndirect\n0.050728 0.360572 0.800357 Er\n0.449272 0.360572 0.300357 Er\n0.949272 0.639428 0.199643 Er\n0.550728 0.639428 0.699643 Er\n0.143523 0.079593 0.369388 Mo\n0.356477 0.079593 0.869388 Mo\n0.643523 0.920407 0.130612 Mo\n0.856477 0.920407 0.630612 Mo\n0.935019 0.689200 0.537634 O\n0.847397 0.240108 0.405149 O\n0.721334 0.807187 0.704475 O\n0.435019 0.310800 0.962366 O\n0.347397 0.759892 0.094851 O\n0.064981 0.310800 0.462366 O\n0.221334 0.192813 0.795525 O\n0.564981 0.689200 0.037634 O\n0.778666 0.807187 0.204475 O\n0.931423 0.997790 0.838643 O\n0.568577 0.997790 0.338643 O\n0.431423 0.002210 0.661357 O\n0.152603 0.759892 0.594851 O\n0.068577 0.002210 0.161357 O\n0.278666 0.192813 0.295525 O\n0.652603 0.240108 0.905149 O\n0.402420 0.542610 0.536507 F\n0.902420 0.457390 0.963493 F\n0.097580 0.542610 0.036507 F\n0.597580 0.457390 0.463493 F\n",
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],
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"formula_full": "Er4 Mo4 O16 F4",
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"spacegroup": 14
},
{
"id": "mp-1028217",
"created_at": "2022-09-04T14:45:26.434189Z",
"structure_string": "Mg14 Al1 Si1\n1.0\n6.236886 -0.075256 0.000000\n-3.183617 5.514186 0.000000\n0.000000 0.000000 10.185408\nMg Al Si\n14 1 1\ndirect\n0.169138 0.334569 0.625000 Mg\n0.168363 0.834181 0.625000 Mg\n0.669662 0.333662 0.125000 Mg\n0.666119 0.333791 0.625000 Mg\n0.669662 0.836000 0.125000 Mg\n0.666119 0.832327 0.625000 Mg\n0.328712 0.163868 0.365945 Mg\n0.328712 0.163868 0.884055 Mg\n0.328712 0.664845 0.365945 Mg\n0.328712 0.664845 0.884055 Mg\n0.836624 0.168312 0.373978 Mg\n0.836624 0.168312 0.876022 Mg\n0.838316 0.669158 0.371134 Mg\n0.838316 0.669158 0.878866 Mg\n0.161042 0.330521 0.125000 Al\n0.165166 0.832583 0.125000 Si\n",
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],
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"formula_full": "Mg14 Al1 Si1",
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}
]
}