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{
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{
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"structure_string": "V4 Zn3 P6 O24\n1.0\n6.442933 0.000000 0.000000\n-1.538138 7.839890 0.000000\n-3.013211 -3.214018 8.425805\nV Zn P O\n4 3 6 24\ndirect\n0.388387 0.459583 0.114120 V\n0.955698 0.284983 0.477173 V\n0.611613 0.540417 0.885880 V\n0.044302 0.715017 0.522827 V\n0.716169 0.188571 0.706702 Zn\n0.283831 0.811429 0.293298 Zn\n0.000000 0.000000 0.000000 Zn\n0.773518 0.854526 0.232371 P\n0.226482 0.145474 0.767629 P\n0.603362 0.770663 0.632951 P\n0.396638 0.229337 0.367049 P\n0.912643 0.407018 0.166174 P\n0.087357 0.592982 0.833826 P\n0.721245 0.966253 0.761545 O\n0.278755 0.033747 0.238455 O\n0.105890 0.788723 0.911918 O\n0.894110 0.211277 0.088082 O\n0.211432 0.946048 0.705675 O\n0.788568 0.053952 0.294325 O\n0.367449 0.760489 0.507556 O\n0.632551 0.239511 0.492444 O\n0.062770 0.543129 0.655813 O\n0.937230 0.456871 0.344187 O\n0.751904 0.721638 0.540175 O\n0.248096 0.278362 0.459825 O\n0.983192 0.816507 0.341202 O\n0.694588 0.458185 0.080522 O\n0.305412 0.541815 0.919478 O\n0.545488 0.734558 0.229477 O\n0.454512 0.265442 0.770523 O\n0.124025 0.537723 0.162956 O\n0.016808 0.183493 0.658798 O\n0.447508 0.360056 0.281466 O\n0.552492 0.639944 0.718534 O\n0.227565 0.200384 0.939254 O\n0.772435 0.799616 0.060746 O\n0.875975 0.462277 0.837044 O\n",
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{
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"structure_string": "Ba2 Eu1 Sb1 O6\n1.0\n0.000000 4.310597 4.310597\n4.310597 0.000000 4.310597\n4.310597 4.310597 0.000000\nBa Eu Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Sb\n0.765936 0.234064 0.765936 O\n0.234064 0.234064 0.765936 O\n0.765936 0.765936 0.234064 O\n0.765936 0.234064 0.234064 O\n0.234064 0.765936 0.234064 O\n0.234064 0.765936 0.765936 O\n",
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"formula_full": "Ba2 Eu1 Sb1 O6",
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"updated_at": "2021-11-28T01:38:29.067000Z",
"spacegroup": 225
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{
"id": "mp-1041598",
"created_at": "2022-09-04T14:48:07.649237Z",
"structure_string": "Fe2 W4 O16\n1.0\n5.862810 0.000000 0.000000\n0.000000 5.080135 0.000000\n0.000000 4.945635 9.463570\nFe W O\n2 4 16\ndirect\n0.341346 0.500000 0.750000 Fe\n0.658654 0.500000 0.250000 Fe\n0.172617 0.257177 0.494319 W\n0.172617 0.742823 0.005681 W\n0.827383 0.742823 0.505681 W\n0.827383 0.257177 0.994319 W\n0.336183 0.717548 0.863270 O\n0.336183 0.282452 0.636730 O\n0.663817 0.282452 0.136730 O\n0.663817 0.717548 0.363270 O\n0.891168 0.182972 0.394072 O\n0.891168 0.817028 0.105928 O\n0.108832 0.817028 0.605928 O\n0.108832 0.182972 0.894072 O\n0.597935 0.257053 0.880060 O\n0.597935 0.742947 0.619940 O\n0.402065 0.742947 0.119940 O\n0.402065 0.257053 0.380060 O\n0.895937 0.666715 0.891416 O\n0.104063 0.333285 0.108584 O\n0.895937 0.333285 0.608584 O\n0.104063 0.666715 0.391416 O\n",
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{
"id": "mp-1209852",
"created_at": "2022-09-04T14:48:07.693339Z",
"structure_string": "Nd3 As6 Pd9\n1.0\n0.000000 -4.154968 0.000000\n-7.991631 2.077483 2.602072\n0.002776 0.000000 -10.089344\nNd As Pd\n3 6 9\ndirect\n0.845187 0.690374 0.298974 Nd\n0.154813 0.309626 0.701026 Nd\n0.000000 0.000000 0.000000 Nd\n0.800817 0.601635 0.868330 As\n0.199183 0.398365 0.131670 As\n0.539176 0.078352 0.786080 As\n0.460824 0.921648 0.213920 As\n0.636003 0.272007 0.453895 As\n0.363997 0.727993 0.546105 As\n0.957091 0.914182 0.668678 Pd\n0.042909 0.085818 0.331322 Pd\n0.778904 0.557808 0.609223 Pd\n0.221096 0.442192 0.390777 Pd\n0.377845 0.755690 0.800940 Pd\n0.622155 0.244310 0.199060 Pd\n0.500000 0.000000 0.500000 Pd\n0.680279 0.360558 0.967187 Pd\n0.319721 0.639442 0.032813 Pd\n",
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"formula_full": "Nd3 As6 Pd9",
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{
"id": "mp-11151",
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"structure_string": "Na4 Pr4 Te8\n1.0\n0.000000 6.500350 6.500350\n6.500350 0.000000 6.500350\n6.500350 6.500350 0.000000\nNa Pr Te\n4 4 8\ndirect\n0.125000 0.625000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.625000 0.125000 0.125000 Na\n0.125000 0.125000 0.125000 Na\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.377831 0.866506 0.377831 Te\n0.872169 0.383494 0.872169 Te\n0.872169 0.872169 0.383494 Te\n0.872169 0.872169 0.872169 Te\n0.866506 0.377831 0.377831 Te\n0.377831 0.377831 0.866506 Te\n0.377831 0.377831 0.377831 Te\n0.383494 0.872169 0.872169 Te\n",
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{
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"structure_string": "Ti1 Cu2 Sn1\n1.0\n3.331637 0.000000 0.000000\n0.000000 3.331637 0.000000\n0.000000 0.000000 5.851736\nTi Cu Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.717979 Cu\n0.000000 0.000000 0.282021 Cu\n0.500000 0.500000 0.000000 Sn\n",
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{
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"structure_string": "Ca2 W4 O8\n1.0\n-3.184163 3.383196 4.551266\n3.184163 -3.383196 4.551266\n3.184163 3.383196 -4.551266\nCa W O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.605226 0.855226 0.750000 W\n0.394774 0.144774 0.250000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.239060 0.235666 0.496606 O\n0.208214 0.237733 0.970481 O\n0.239060 0.742454 0.003394 O\n0.767252 0.237733 0.529519 O\n0.232748 0.762267 0.470481 O\n0.791786 0.762267 0.029519 O\n0.760940 0.257546 0.996606 O\n0.760940 0.764334 0.503394 O\n",
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{
"id": "mp-768043",
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"structure_string": "Li8 Ti2 Mn8 Fe8 O36\n1.0\n2.906708 0.000000 0.000000\n0.000000 9.035782 0.000000\n0.000000 0.000000 24.557454\nLi Ti Mn Fe O\n8 2 8 8 36\ndirect\n0.000000 0.924697 0.995043 Li\n0.000000 0.950463 0.206554 Li\n0.000000 0.049537 0.706554 Li\n0.000000 0.075303 0.495043 Li\n0.000000 0.439825 0.519811 Li\n0.000000 0.441089 0.297881 Li\n0.000000 0.558911 0.797881 Li\n0.000000 0.560175 0.019811 Li\n0.000000 0.257851 0.398068 Ti\n0.000000 0.742149 0.898068 Ti\n0.000000 0.750318 0.500752 Mn\n0.000000 0.761043 0.105749 Mn\n0.500000 0.901589 0.806479 Mn\n0.500000 0.098411 0.306479 Mn\n0.000000 0.238957 0.605749 Mn\n0.000000 0.249682 0.000752 Mn\n0.500000 0.403915 0.691008 Mn\n0.500000 0.596085 0.191008 Mn\n0.000000 0.760883 0.307308 Fe\n0.500000 0.900895 0.585449 Fe\n0.500000 0.099105 0.085449 Fe\n0.000000 0.239117 0.807308 Fe\n0.000000 0.254937 0.188473 Fe\n0.500000 0.394506 0.914457 Fe\n0.500000 0.605494 0.414457 Fe\n0.000000 0.745063 0.688473 Fe\n0.000000 0.744181 0.422859 O\n0.000000 0.758429 0.579460 O\n0.500000 0.804875 0.942932 O\n0.500000 0.798443 0.159417 O\n0.500000 0.878016 0.663590 O\n0.000000 0.854553 0.757827 O\n0.500000 0.893344 0.504420 O\n0.500000 0.896036 0.279604 O\n0.000000 0.942130 0.855193 O\n0.000000 0.956367 0.079630 O\n0.000000 0.043633 0.579630 O\n0.000000 0.057870 0.355193 O\n0.500000 0.103964 0.779604 O\n0.500000 0.106656 0.004420 O\n0.000000 0.145447 0.257827 O\n0.500000 0.121984 0.163590 O\n0.500000 0.201557 0.659417 O\n0.500000 0.195125 0.442932 O\n0.000000 0.241571 0.079460 O\n0.000000 0.255819 0.922859 O\n0.500000 0.295802 0.558625 O\n0.500000 0.295427 0.339022 O\n0.500000 0.365108 0.836413 O\n0.000000 0.361725 0.740309 O\n0.500000 0.395869 0.996308 O\n0.500000 0.392950 0.212545 O\n0.000000 0.436001 0.640567 O\n0.000000 0.459257 0.414418 O\n0.000000 0.540743 0.914418 O\n0.000000 0.563999 0.140567 O\n0.500000 0.607050 0.712545 O\n0.500000 0.604131 0.496308 O\n0.000000 0.638275 0.240309 O\n0.500000 0.634892 0.336413 O\n0.500000 0.704573 0.839022 O\n0.500000 0.704198 0.058625 O\n",
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"spacegroup": 26
},
{
"id": "mp-1102046",
"created_at": "2022-09-04T14:48:07.570529Z",
"structure_string": "Mn2 In2 Cu8\n1.0\n4.968863 0.000000 0.000000\n-2.484431 4.310551 0.000000\n0.000000 0.000000 7.896760\nMn In Cu\n2 2 8\ndirect\n0.665959 0.331918 0.564158 Mn\n0.334041 0.668082 0.064158 Mn\n0.666816 0.333632 0.937455 In\n0.333184 0.666368 0.437455 In\n0.169736 0.339473 0.750337 Cu\n0.660341 0.830029 0.750621 Cu\n0.169688 0.830029 0.750621 Cu\n0.830264 0.660527 0.250337 Cu\n0.339659 0.169971 0.250621 Cu\n0.830312 0.169972 0.250621 Cu\n0.999886 0.999771 0.500707 Cu\n0.000114 0.000229 0.000707 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"In",
"Cu"
],
"chemical_system": "Cu-In-Mn",
"density": 8.324243682757682,
"density_atomic": 0.07094838214035383,
"volume": 169.13704918966252,
"volume_molar": 8.48805931625993,
"formula_full": "Mn2 In2 Cu8",
"formula_reduced": "MnInCu4",
"formula_anonymous": "ABC4",
"energy": -56.04169866,
"energy_per_atom": -4.670141555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.561000Z",
"spacegroup": 186
},
{
"id": "mp-1041643",
"created_at": "2022-09-04T14:48:07.575431Z",
"structure_string": "Al1 Sb1 W2 O8\n1.0\n4.473179 0.277273 -2.390984\n-0.730983 4.777855 -2.385621\n-0.167582 -0.149772 6.838279\nAl Sb W O\n1 1 2 8\ndirect\n0.628976 0.770438 0.055924 Al\n0.149468 0.301230 0.152049 Sb\n0.896430 0.400126 0.631571 W\n0.404803 0.988012 0.574934 W\n0.216848 0.673740 0.895880 O\n0.559769 0.597651 0.438732 O\n0.141441 0.118414 0.733633 O\n0.572554 0.049581 0.344091 O\n0.652536 0.928924 0.881579 O\n0.012027 0.713272 0.268624 O\n0.100635 0.255722 0.417136 O\n0.660512 0.381391 0.801944 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"W",
"O"
],
"chemical_system": "Al-O-Sb-W",
"density": 7.4377442100544675,
"density_atomic": 0.08340778239114821,
"volume": 143.8714668581516,
"volume_molar": 7.220118539728866,
"formula_full": "Al1 Sb1 W2 O8",
"formula_reduced": "AlSb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -99.32178661,
"energy_per_atom": -8.276815550833334,
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"energy_uncorrected": -84.94978661,
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"updated_at": "2021-11-28T01:38:32.693000Z",
"spacegroup": 1
},
{
"id": "mp-1183133",
"created_at": "2022-09-04T14:48:07.595227Z",
"structure_string": "Al1 Ir1 O3\n1.0\n3.664087 0.000000 0.000000\n0.000000 3.664087 0.000000\n0.000000 0.000000 3.664087\nAl Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Al-Ir-O",
"density": 9.019509478935857,
"density_atomic": 0.10164187626629342,
"volume": 49.1923229250551,
"volume_molar": 5.924861859321136,
"formula_full": "Al1 Ir1 O3",
"formula_reduced": "AlIrO3",
"formula_anonymous": "ABC3",
"energy": -33.43165328,
"energy_per_atom": -6.686330656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -31.37065328,
"band_gap": 0.0,
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"total_magnetization": 0.0371911,
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"updated_at": "2021-11-28T01:38:29.746000Z",
"spacegroup": 221
}
]
}