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{
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{
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{
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{
"id": "mp-569635",
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"structure_string": "Ba24 Zn4 In8 Cl80\n1.0\n10.328668 0.000000 0.000000\n0.000000 18.175427 0.000000\n0.000000 7.186254 18.635292\nBa Zn In Cl\n24 4 8 80\ndirect\n0.792124 0.735056 0.959914 Ba\n0.738268 0.990045 0.525559 Ba\n0.746564 0.939937 0.269308 Ba\n0.253436 0.060063 0.730692 Ba\n0.207876 0.264944 0.040086 Ba\n0.707876 0.235056 0.959914 Ba\n0.753436 0.439937 0.269308 Ba\n0.238268 0.509955 0.474441 Ba\n0.491896 0.249321 0.495662 Ba\n0.008104 0.749321 0.495662 Ba\n0.486561 0.821041 0.734621 Ba\n0.261732 0.009955 0.474441 Ba\n0.246564 0.560063 0.730692 Ba\n0.986561 0.678959 0.265379 Ba\n0.991896 0.250679 0.504338 Ba\n0.740708 0.088037 0.730491 Ba\n0.292124 0.764944 0.040086 Ba\n0.761732 0.490045 0.525559 Ba\n0.240708 0.411963 0.269509 Ba\n0.508104 0.750679 0.504338 Ba\n0.013439 0.321041 0.734621 Ba\n0.513439 0.178959 0.265379 Ba\n0.759292 0.588037 0.730491 Ba\n0.259292 0.911963 0.269509 Ba\n0.023436 0.576076 0.107339 Zn\n0.523436 0.923924 0.892661 Zn\n0.476564 0.076076 0.107339 Zn\n0.976564 0.423924 0.892661 Zn\n0.992022 0.842164 0.688256 In\n0.482473 0.585697 0.911780 In\n0.017527 0.085697 0.911780 In\n0.517527 0.414303 0.088220 In\n0.492022 0.657836 0.311744 In\n0.982473 0.914303 0.088220 In\n0.507978 0.342164 0.688256 In\n0.007978 0.157836 0.311744 In\n0.485629 0.680313 0.673395 Cl\n0.502984 0.502679 0.836410 Cl\n0.669700 0.123252 0.135666 Cl\n0.497016 0.497321 0.163590 Cl\n0.310310 0.669364 0.833492 Cl\n0.686390 0.884906 0.831790 Cl\n0.313610 0.115094 0.168210 Cl\n0.738886 0.308214 0.661931 Cl\n0.168679 0.824014 0.161083 Cl\n0.761114 0.808214 0.661931 Cl\n0.012931 0.213104 0.180774 Cl\n0.442908 0.211984 0.672520 Cl\n0.512931 0.286896 0.819226 Cl\n0.502255 0.326091 0.013361 Cl\n0.831321 0.175986 0.838917 Cl\n0.716945 0.596884 0.318267 Cl\n0.509064 0.056345 0.844903 Cl\n0.749425 0.368149 0.442027 Cl\n0.002984 0.997321 0.163590 Cl\n0.478902 0.892381 0.560726 Cl\n0.283055 0.403116 0.681733 Cl\n0.238886 0.191786 0.338069 Cl\n0.094100 0.018430 0.334084 Cl\n0.405900 0.518430 0.334084 Cl\n0.238580 0.347039 0.437749 Cl\n0.250575 0.631851 0.557973 Cl\n0.557092 0.788016 0.327480 Cl\n0.330300 0.876748 0.864334 Cl\n0.668679 0.675986 0.838917 Cl\n0.997745 0.826091 0.013361 Cl\n0.689690 0.330636 0.166508 Cl\n0.216945 0.903116 0.681733 Cl\n0.487069 0.713104 0.180774 Cl\n0.171095 0.993027 0.004148 Cl\n0.761420 0.652961 0.562251 Cl\n0.566586 0.853864 0.009132 Cl\n0.783055 0.096884 0.318267 Cl\n0.014371 0.180313 0.673395 Cl\n0.433414 0.146136 0.990868 Cl\n0.186390 0.615094 0.168210 Cl\n0.828905 0.006973 0.995852 Cl\n0.009064 0.443655 0.155097 Cl\n0.738580 0.152961 0.562251 Cl\n0.987069 0.786896 0.819226 Cl\n0.057092 0.711984 0.672520 Cl\n0.984454 0.102092 0.453695 Cl\n0.261420 0.847039 0.437749 Cl\n0.002255 0.173909 0.986639 Cl\n0.483277 0.993901 0.323944 Cl\n0.830300 0.623252 0.135666 Cl\n0.490936 0.943655 0.155097 Cl\n0.942908 0.288016 0.327480 Cl\n0.331321 0.324014 0.161083 Cl\n0.515546 0.602092 0.453695 Cl\n0.021098 0.392381 0.560726 Cl\n0.990936 0.556345 0.844903 Cl\n0.016723 0.493901 0.323944 Cl\n0.497745 0.673909 0.986639 Cl\n0.594100 0.481570 0.665916 Cl\n0.813610 0.384906 0.831790 Cl\n0.750575 0.868149 0.442027 Cl\n0.933414 0.353864 0.009132 Cl\n0.261114 0.691786 0.338069 Cl\n0.516723 0.006099 0.676056 Cl\n0.328905 0.493027 0.004148 Cl\n0.671095 0.506973 0.995852 Cl\n0.169700 0.376748 0.864334 Cl\n0.189690 0.169364 0.833492 Cl\n0.015546 0.897908 0.546305 Cl\n0.905900 0.981570 0.665916 Cl\n0.810310 0.830636 0.166508 Cl\n0.521098 0.107619 0.439274 Cl\n0.983277 0.506099 0.676056 Cl\n0.484454 0.397908 0.546305 Cl\n0.249425 0.131851 0.557973 Cl\n0.985629 0.819687 0.326605 Cl\n0.997016 0.002679 0.836410 Cl\n0.978902 0.607619 0.439274 Cl\n0.514371 0.319687 0.326605 Cl\n0.066586 0.646136 0.990868 Cl\n",
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{
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"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n0.000000 4.356163 4.356163\n4.356163 0.000000 4.356163\n4.356163 4.356163 0.000000\nBa Pr 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 Pr\n0.000000 0.000000 0.000000 Sb\n0.768551 0.231449 0.768551 O\n0.231449 0.231449 0.768551 O\n0.768551 0.768551 0.231449 O\n0.768551 0.231449 0.231449 O\n0.231449 0.768551 0.231449 O\n0.231449 0.768551 0.768551 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-O-Pr-Sb",
"density": 6.361046962561844,
"density_atomic": 0.060486386267935996,
"volume": 165.32645801822397,
"volume_molar": 9.956192015379754,
"formula_full": "Ba2 Pr1 Sb1 O6",
"formula_reduced": "Ba2PrSbO6",
"formula_anonymous": "ABC2D6",
"energy": -72.33027661,
"energy_per_atom": -7.2330276609999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.20827661,
"band_gap": 3.684,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.346000Z",
"spacegroup": 225
},
{
"id": "mp-1202192",
"created_at": "2022-09-04T14:40:58.123436Z",
"structure_string": "Na12 Sn8 Ge10 O44\n1.0\n6.529278 0.000000 0.000000\n-3.147774 9.907584 0.000000\n-1.855559 -1.073225 15.644009\nNa Sn Ge O\n12 8 10 44\ndirect\n0.381875 0.140513 0.454319 Na\n0.618125 0.859487 0.545681 Na\n0.115853 0.358438 0.754900 Na\n0.884147 0.641562 0.245100 Na\n0.179261 0.026377 0.264213 Na\n0.820739 0.973623 0.735787 Na\n0.271384 0.980502 0.053060 Na\n0.728616 0.019498 0.946940 Na\n0.264738 0.455164 0.552885 Na\n0.735262 0.544836 0.447115 Na\n0.620199 0.390486 0.051504 Na\n0.379801 0.609514 0.948496 Na\n0.734282 0.947743 0.341588 Sn\n0.265718 0.052257 0.658412 Sn\n0.152513 0.823639 0.845610 Sn\n0.847487 0.176361 0.154390 Sn\n0.273757 0.531150 0.159263 Sn\n0.726243 0.468850 0.840737 Sn\n0.908208 0.678039 0.660014 Sn\n0.091792 0.321961 0.339986 Sn\n0.330191 0.659612 0.367663 Ge\n0.669809 0.340388 0.632337 Ge\n0.697092 0.835315 0.133556 Ge\n0.302908 0.164685 0.866444 Ge\n0.093493 0.843691 0.483563 Ge\n0.906507 0.156309 0.516437 Ge\n0.950669 0.676608 0.018861 Ge\n0.049331 0.323392 0.981139 Ge\n0.422907 0.660237 0.731742 Ge\n0.577093 0.339763 0.268258 Ge\n0.822183 0.395517 0.344096 O\n0.177817 0.604483 0.655904 O\n0.362051 0.252365 0.325259 O\n0.637949 0.747635 0.674741 O\n0.888642 0.129424 0.285119 O\n0.111358 0.870576 0.714881 O\n0.823805 0.849500 0.240657 O\n0.176195 0.150500 0.759343 O\n0.541210 0.492467 0.229034 O\n0.458790 0.507533 0.770966 O\n0.070878 0.362074 0.210623 O\n0.929122 0.637926 0.789377 O\n0.588323 0.239488 0.176411 O\n0.411677 0.760512 0.823589 O\n0.989657 0.565142 0.097796 O\n0.010343 0.434858 0.902204 O\n0.475609 0.690060 0.104596 O\n0.524391 0.309940 0.895404 O\n0.906440 0.820674 0.071229 O\n0.093560 0.179326 0.928771 O\n0.822086 0.245233 0.032853 O\n0.177914 0.754767 0.967147 O\n0.283797 0.414406 0.051902 O\n0.716203 0.585594 0.948098 O\n0.353456 0.013792 0.900026 O\n0.646544 0.986208 0.099974 O\n0.761813 0.344374 0.741801 O\n0.238187 0.655626 0.258199 O\n0.966103 0.044421 0.591284 O\n0.033897 0.955579 0.408716 O\n0.404516 0.232632 0.601456 O\n0.595484 0.767368 0.398544 O\n0.681341 0.502253 0.597159 O\n0.318659 0.497747 0.402841 O\n0.863606 0.292722 0.577243 O\n0.136394 0.707278 0.422757 O\n0.888289 0.746891 0.539566 O\n0.111711 0.253109 0.460434 O\n0.677897 0.059752 0.444973 O\n0.322103 0.940248 0.555027 O\n0.443048 0.933573 0.271396 O\n0.556952 0.066427 0.728604 O\n0.106269 0.109119 0.131242 O\n0.893731 0.890881 0.868758 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
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"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Sn",
"density": 4.357976434909677,
"density_atomic": 0.0731224508637172,
"volume": 1012.0010903069748,
"volume_molar": 8.235693263651452,
"formula_full": "Na12 Sn8 Ge10 O44",
"formula_reduced": "Na6Sn4Ge5O22",
"formula_anonymous": "A4B5C6D22",
"energy": -462.74991431,
"energy_per_atom": -6.2533772204054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.52191431,
"band_gap": 0.7150999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0048185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.996000Z",
"spacegroup": 2
}
]
}