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{
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"structure_string": "Li4 Cr4 P4 O20\n1.0\n9.581036 0.000000 0.000000\n0.000000 5.322795 0.000000\n0.000000 2.443352 7.031849\nLi Cr P O\n4 4 4 20\ndirect\n0.595163 0.447571 0.704289 Li\n0.095163 0.552429 0.795711 Li\n0.904837 0.447571 0.204289 Li\n0.404837 0.552429 0.295711 Li\n0.416097 0.001954 0.655796 Cr\n0.916097 0.998046 0.844204 Cr\n0.083903 0.001954 0.155796 Cr\n0.583903 0.998046 0.344204 Cr\n0.151600 0.157079 0.543875 P\n0.348400 0.157079 0.043875 P\n0.651600 0.842921 0.956125 P\n0.848400 0.842921 0.456125 P\n0.711234 0.680901 0.495023 O\n0.213463 0.877260 0.660393 O\n0.548756 0.203648 0.512404 O\n0.919596 0.822147 0.645559 O\n0.046462 0.256731 0.667177 O\n0.419596 0.177853 0.854441 O\n0.713463 0.122740 0.839607 O\n0.211234 0.319099 0.004977 O\n0.546462 0.743269 0.832823 O\n0.951244 0.203648 0.012404 O\n0.048756 0.796352 0.987596 O\n0.453538 0.256731 0.167177 O\n0.788766 0.680901 0.995023 O\n0.286537 0.877260 0.160393 O\n0.580404 0.822147 0.145559 O\n0.953538 0.743269 0.332823 O\n0.080404 0.177853 0.354441 O\n0.451244 0.796352 0.487596 O\n0.786537 0.122740 0.339607 O\n0.288766 0.319099 0.504977 O\n",
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{
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"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.029052 3.318053 -1.780177\n4.578368 -4.415687 -2.468214\n0.493659 -0.827690 -7.978234\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.437928 0.534826 0.519817 K\n0.191175 0.195139 0.041899 Li\n0.942915 0.551750 0.043742 Ni\n0.541119 0.908977 0.989895 Ni\n0.696196 0.698585 0.782828 H\n0.285585 0.324231 0.234983 H\n0.446927 0.508467 0.019729 H\n0.882441 0.917864 0.282904 Se\n0.113105 0.055234 0.713663 Se\n0.810038 0.764868 0.523944 O\n0.230701 0.200540 0.481571 O\n0.219534 0.875335 0.220834 O\n0.849745 0.218954 0.196763 O\n0.800752 0.132353 0.779733 O\n0.161118 0.779964 0.782946 O\n0.643443 0.651596 0.924313 O\n0.290944 0.405746 0.094384 O\n0.774873 0.747570 0.172488 O\n0.279225 0.125766 0.824563 O\n",
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{
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{
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{
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"structure_string": "Na32 Co8 O32\n1.0\n6.048442 0.000000 0.000000\n0.000000 10.072747 0.000000\n0.000000 0.336367 17.832274\nNa Co O\n32 8 32\ndirect\n0.088175 0.853961 0.856600 Na\n0.911825 0.853961 0.356600 Na\n0.612150 0.800197 0.142826 Na\n0.387850 0.800197 0.642826 Na\n0.687418 0.744393 0.789711 Na\n0.312582 0.744393 0.289711 Na\n0.161358 0.671605 0.502379 Na\n0.838642 0.671605 0.002379 Na\n0.902961 0.612652 0.235843 Na\n0.097039 0.612652 0.735843 Na\n0.376657 0.636754 0.918909 Na\n0.623343 0.636754 0.418909 Na\n0.180566 0.452172 0.057560 Na\n0.819434 0.452172 0.557560 Na\n0.378199 0.408384 0.254383 Na\n0.621801 0.408384 0.754383 Na\n0.657420 0.349332 0.003197 Na\n0.342580 0.349332 0.503197 Na\n0.144655 0.313474 0.676991 Na\n0.855345 0.313474 0.176991 Na\n0.690348 0.306158 0.372456 Na\n0.309652 0.306158 0.872456 Na\n0.163853 0.197869 0.366136 Na\n0.836147 0.197869 0.866136 Na\n0.663923 0.153225 0.674560 Na\n0.336077 0.153225 0.174560 Na\n0.835639 0.098285 0.507065 Na\n0.164361 0.098285 0.007065 Na\n0.192732 0.050806 0.746026 Na\n0.807268 0.050806 0.246026 Na\n0.336609 0.023541 0.546650 Na\n0.663391 0.023541 0.046650 Na\n0.067380 0.930729 0.133215 Co\n0.932620 0.930729 0.633215 Co\n0.579425 0.524969 0.124350 Co\n0.420575 0.524969 0.624350 Co\n0.090828 0.471107 0.376081 Co\n0.909172 0.471107 0.876081 Co\n0.559169 0.046389 0.374330 Co\n0.440831 0.046389 0.874330 Co\n0.356708 0.956369 0.115368 O\n0.643292 0.956369 0.615368 O\n0.983725 0.848526 0.220809 O\n0.016275 0.848526 0.720809 O\n0.081223 0.863551 0.556655 O\n0.918777 0.863551 0.056655 O\n0.485178 0.870943 0.870507 O\n0.514822 0.870943 0.370507 O\n0.003599 0.642562 0.376013 O\n0.996401 0.642562 0.876013 O\n0.476572 0.600300 0.040284 O\n0.523428 0.600300 0.540284 O\n0.484710 0.611497 0.709692 O\n0.515290 0.611497 0.209692 O\n0.874722 0.517663 0.115093 O\n0.125278 0.517663 0.615093 O\n0.611585 0.459616 0.881268 O\n0.388415 0.459616 0.381268 O\n0.001197 0.389822 0.290484 O\n0.998803 0.389822 0.790484 O\n0.021322 0.371020 0.952400 O\n0.978678 0.371020 0.452400 O\n0.523910 0.353500 0.630145 O\n0.476090 0.353500 0.130145 O\n0.036622 0.108172 0.633944 O\n0.963378 0.108172 0.133944 O\n0.460822 0.144469 0.452118 O\n0.539178 0.144469 0.952118 O\n0.521565 0.147369 0.792018 O\n0.478435 0.147369 0.292018 O\n0.858852 0.070214 0.376406 O\n0.141148 0.070214 0.876406 O\n",
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{
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"structure_string": "Ce1 O1 F1\n1.0\n0.000000 2.834084 2.834084\n2.834084 0.000000 2.834084\n2.834084 2.834084 0.000000\nCe O F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 F\n",
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{
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{
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"structure_string": "Na12 Fe8 Se16\n1.0\n6.975821 0.000000 0.000000\n0.000000 10.835175 0.000000\n0.000000 0.000000 11.261086\nNa Fe Se\n12 8 16\ndirect\n0.074572 0.250000 0.756401 Na\n0.574572 0.250000 0.743599 Na\n0.925428 0.750000 0.243599 Na\n0.425428 0.750000 0.256401 Na\n0.051081 0.418685 0.141018 Na\n0.551081 0.081315 0.358982 Na\n0.948919 0.918685 0.858982 Na\n0.448919 0.581315 0.641018 Na\n0.948919 0.581315 0.858982 Na\n0.448919 0.918685 0.641018 Na\n0.051081 0.081315 0.141018 Na\n0.551081 0.418685 0.358982 Na\n0.046321 0.372556 0.471195 Fe\n0.546321 0.127444 0.028805 Fe\n0.953679 0.872556 0.528805 Fe\n0.453679 0.627444 0.971195 Fe\n0.953679 0.627444 0.528805 Fe\n0.453679 0.872556 0.971195 Fe\n0.046321 0.127444 0.471195 Fe\n0.546321 0.372556 0.028805 Fe\n0.313218 0.250000 0.539106 Se\n0.813218 0.250000 0.960894 Se\n0.686782 0.750000 0.460894 Se\n0.186782 0.750000 0.039106 Se\n0.378917 0.250000 0.171132 Se\n0.878917 0.250000 0.328868 Se\n0.621083 0.750000 0.828868 Se\n0.121083 0.750000 0.671132 Se\n0.171950 0.554817 0.376938 Se\n0.671950 0.945183 0.123062 Se\n0.828050 0.054817 0.623062 Se\n0.328050 0.445183 0.876938 Se\n0.828050 0.445183 0.623062 Se\n0.328050 0.054817 0.876938 Se\n0.171950 0.945183 0.376938 Se\n0.671950 0.554817 0.123062 Se\n",
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{
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{
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"is_magnetic": true,
"total_magnetization": 25.9997831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.531000Z",
"spacegroup": 10
},
{
"id": "mp-29790",
"created_at": "2022-09-04T14:45:06.230652Z",
"structure_string": "U12 Te20\n1.0\n4.128720 0.000000 0.000000\n0.000000 14.093345 0.000000\n0.000000 0.000000 16.264737\nU Te\n12 20\ndirect\n0.250000 0.249826 0.880340 U\n0.750000 0.750174 0.119660 U\n0.750000 0.749826 0.619660 U\n0.250000 0.250174 0.380340 U\n0.250000 0.930790 0.860596 U\n0.750000 0.069210 0.139404 U\n0.750000 0.430790 0.639404 U\n0.250000 0.569210 0.360596 U\n0.250000 0.090258 0.626562 U\n0.750000 0.909742 0.373438 U\n0.750000 0.590258 0.873438 U\n0.250000 0.409742 0.126562 U\n0.250000 0.918995 0.075231 Te\n0.750000 0.081005 0.924769 Te\n0.750000 0.418995 0.424769 Te\n0.250000 0.581005 0.575231 Te\n0.250000 0.453762 0.784790 Te\n0.750000 0.546238 0.215210 Te\n0.750000 0.953762 0.715210 Te\n0.250000 0.046238 0.284790 Te\n0.250000 0.720933 0.764473 Te\n0.750000 0.279067 0.235527 Te\n0.750000 0.220933 0.735527 Te\n0.250000 0.779067 0.264473 Te\n0.250000 0.610287 0.024999 Te\n0.750000 0.389713 0.975001 Te\n0.750000 0.110287 0.475001 Te\n0.250000 0.889713 0.524999 Te\n0.250000 0.202623 0.067121 Te\n0.750000 0.797377 0.932879 Te\n0.750000 0.702623 0.432879 Te\n0.250000 0.297377 0.567121 Te\n",
"nsites": 32,
"nelements": 2,
"elements": [
"U",
"Te"
],
"chemical_system": "Te-U",
"density": 9.489363424479812,
"density_atomic": 0.03381219918326487,
"volume": 946.4039835610041,
"volume_molar": 17.810556265090916,
"formula_full": "U12 Te20",
"formula_reduced": "U3Te5",
"formula_anonymous": "A3B5",
"energy": -227.75731827,
"energy_per_atom": -7.1174161959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.31731827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.4105926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.979000Z",
"spacegroup": 62
},
{
"id": "mp-1079799",
"created_at": "2022-09-04T14:45:19.880802Z",
"structure_string": "Ba2 Mn2 Bi4\n1.0\n-2.381195 2.381195 11.844194\n2.381195 -2.381195 11.844194\n2.381195 2.381195 -11.844194\nBa Mn Bi\n2 2 4\ndirect\n0.880861 0.880861 0.000000 Ba\n0.119139 0.119139 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.683622 0.683622 0.000000 Bi\n0.316378 0.316378 0.000000 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mn",
"Bi"
],
"chemical_system": "Ba-Bi-Mn",
"density": 7.544218585246054,
"density_atomic": 0.029780676536412677,
"volume": 268.63056620686376,
"volume_molar": 20.221638526702915,
"formula_full": "Ba2 Mn2 Bi4",
"formula_reduced": "BaMnBi2",
"formula_anonymous": "ABC2",
"energy": -37.27199255,
"energy_per_atom": -4.65899906875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.27199255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4581315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.546000Z",
"spacegroup": 139
}
]
}