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{
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{
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{
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"structure_string": "Lu8 Zr6 O24\n1.0\n6.343683 0.000000 0.000000\n-1.039672 6.260690 0.000000\n-2.078036 -2.391251 12.284487\nLu Zr O\n8 6 24\ndirect\n0.391017 0.861857 0.096616 Lu\n0.312138 0.608981 0.819731 Lu\n0.305033 0.610842 0.319928 Lu\n0.859338 0.688541 0.445376 Lu\n0.687862 0.391019 0.180269 Lu\n0.140662 0.311459 0.554624 Lu\n0.608983 0.138143 0.903384 Lu\n0.694967 0.389158 0.680072 Lu\n0.995647 0.994354 0.248802 Zr\n0.387482 0.857202 0.594644 Zr\n0.004353 0.005646 0.751198 Zr\n0.856999 0.684632 0.943886 Zr\n0.143001 0.315368 0.056114 Zr\n0.612518 0.142798 0.405356 Zr\n0.320737 0.942144 0.786646 O\n0.047558 0.911723 0.088324 O\n0.321128 0.954628 0.294779 O\n0.067454 0.919047 0.591258 O\n0.584129 0.820285 0.962912 O\n0.920762 0.685027 0.785964 O\n0.173931 0.575830 0.965028 O\n0.571740 0.827559 0.463032 O\n0.921752 0.679331 0.277952 O\n0.410465 0.567422 0.159067 O\n0.182672 0.589657 0.467462 O\n0.589535 0.432578 0.840933 O\n0.424220 0.579934 0.659475 O\n0.826069 0.424170 0.034972 O\n0.575780 0.420066 0.340525 O\n0.079238 0.314973 0.214036 O\n0.415871 0.179715 0.037088 O\n0.817328 0.410343 0.532538 O\n0.078248 0.320669 0.722048 O\n0.428260 0.172441 0.536968 O\n0.952442 0.088277 0.911676 O\n0.679263 0.057856 0.213354 O\n0.932546 0.080953 0.408742 O\n0.678872 0.045372 0.705221 O\n",
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{
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"created_at": "2022-09-04T14:40:43.342391Z",
"structure_string": "Ni8 Sn4 P4\n1.0\n3.590225 0.000000 0.000000\n0.000000 5.093717 0.000000\n0.000000 0.000000 12.945690\nNi Sn P\n8 4 4\ndirect\n0.250000 0.499192 0.111670 Ni\n0.750000 0.500808 0.888330 Ni\n0.750000 0.999192 0.388330 Ni\n0.250000 0.000808 0.611670 Ni\n0.750000 0.513707 0.419458 Ni\n0.250000 0.486293 0.580542 Ni\n0.250000 0.013707 0.080542 Ni\n0.750000 0.986293 0.919458 Ni\n0.250000 0.282546 0.292856 Sn\n0.750000 0.717454 0.707144 Sn\n0.750000 0.782546 0.207144 Sn\n0.250000 0.217454 0.792856 Sn\n0.750000 0.283307 0.043566 P\n0.250000 0.716693 0.956434 P\n0.250000 0.783307 0.456434 P\n0.750000 0.216693 0.543566 P\n",
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"density": 7.492960217060391,
"density_atomic": 0.06758312981243003,
"volume": 236.74547249300738,
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"formula_full": "Ni8 Sn4 P4",
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"formula_anonymous": "ABC2",
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"spacegroup": 62
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{
"id": "mp-976064",
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"structure_string": "Ho6 Co1 Te2\n1.0\n4.186041 -7.250436 0.000000\n4.186041 7.250436 0.000000\n0.000000 0.000000 3.925285\nHo Co Te\n6 1 2\ndirect\n0.236174 0.000000 0.000000 Ho\n0.000000 0.236174 0.000000 Ho\n0.763826 0.763826 0.000000 Ho\n0.601620 0.000000 0.500000 Ho\n0.000000 0.601620 0.500000 Ho\n0.398380 0.398380 0.500000 Ho\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n",
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"density": 9.085796526900044,
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"formula_full": "Ho6 Co1 Te2",
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"spacegroup": 189
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{
"id": "mp-1220963",
"created_at": "2022-09-04T14:40:43.357767Z",
"structure_string": "Na1 Nd1 S2\n1.0\n4.123980 0.000000 0.000000\n0.000000 4.123980 0.000000\n0.000000 0.000000 5.602898\nNa Nd S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
"id": "mp-704504",
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"structure_string": "Yb4 Mn8 O20\n1.0\n5.846178 0.000000 0.000000\n0.000000 7.060213 0.000000\n0.000000 0.000000 8.462259\nYb Mn O\n4 8 20\ndirect\n0.000000 0.372765 0.670051 Yb\n0.000000 0.627235 0.329949 Yb\n0.000000 0.127235 0.170051 Yb\n0.000000 0.872765 0.829949 Yb\n0.754291 0.000000 0.500000 Mn\n0.754291 0.500000 0.000000 Mn\n0.500000 0.591093 0.652673 Mn\n0.245709 0.000000 0.500000 Mn\n0.500000 0.908907 0.152673 Mn\n0.245709 0.500000 0.000000 Mn\n0.500000 0.091093 0.847327 Mn\n0.500000 0.408907 0.347327 Mn\n0.247530 0.388940 0.206371 O\n0.287382 0.500000 0.500000 O\n0.500000 0.653366 0.087265 O\n0.000000 0.165030 0.444575 O\n0.000000 0.334970 0.944575 O\n0.752470 0.388940 0.206371 O\n0.712618 0.000000 0.000000 O\n0.247530 0.611060 0.793629 O\n0.000000 0.834970 0.555425 O\n0.712618 0.500000 0.500000 O\n0.752470 0.611060 0.793629 O\n0.287382 0.000000 0.000000 O\n0.752470 0.888940 0.293629 O\n0.247530 0.888940 0.293629 O\n0.500000 0.346634 0.912735 O\n0.752470 0.111060 0.706371 O\n0.000000 0.665030 0.055425 O\n0.247530 0.111060 0.706371 O\n0.500000 0.846634 0.587265 O\n0.500000 0.153366 0.412735 O\n",
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{
"id": "mp-1215940",
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"structure_string": "Y1 Ho3 C8\n1.0\n-3.667026 0.000000 0.000000\n0.000000 3.667026 0.000000\n0.000000 0.000000 -12.354377\nY Ho C\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.250023 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.749977 Ho\n0.000000 0.000000 0.197545 C\n0.500000 0.500000 0.447209 C\n0.000000 0.000000 0.696623 C\n0.500000 0.500000 0.947262 C\n0.500000 0.500000 0.052738 C\n0.000000 0.000000 0.303377 C\n0.500000 0.500000 0.552791 C\n0.000000 0.000000 0.802455 C\n",
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{
"id": "mp-836079",
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"structure_string": "Mn4 C20 O20\n1.0\n3.667629 9.024258 0.000000\n-3.667629 9.024258 0.000000\n0.000000 8.623388 11.736792\nMn C O\n4 20 20\ndirect\n0.301336 0.837399 0.778368 Mn\n0.162601 0.698664 0.721632 Mn\n0.698664 0.162601 0.221632 Mn\n0.837399 0.301336 0.278368 Mn\n0.392579 0.916417 0.807128 C\n0.083583 0.607421 0.692872 C\n0.607421 0.083583 0.192872 C\n0.916417 0.392579 0.307128 C\n0.306984 0.642030 0.916841 C\n0.357970 0.693016 0.583159 C\n0.693016 0.357970 0.083159 C\n0.642030 0.306984 0.416841 C\n0.270979 0.022918 0.635813 C\n0.977082 0.729021 0.864187 C\n0.729021 0.977082 0.364187 C\n0.022917 0.270979 0.135813 C\n0.029776 0.023585 0.842690 C\n0.976415 0.970224 0.657310 C\n0.970224 0.976415 0.157310 C\n0.023585 0.029776 0.342690 C\n0.563554 0.636363 0.712975 C\n0.363637 0.436446 0.787025 C\n0.436446 0.363637 0.287025 C\n0.636363 0.563554 0.212975 C\n0.451484 0.966568 0.825325 O\n0.033432 0.548516 0.674675 O\n0.548516 0.033432 0.174675 O\n0.966568 0.451484 0.325325 O\n0.308018 0.522247 0.004085 O\n0.477753 0.691982 0.495915 O\n0.691982 0.477753 0.995915 O\n0.522247 0.308018 0.504085 O\n0.249633 0.141928 0.547916 O\n0.858072 0.750367 0.952084 O\n0.750367 0.858072 0.452084 O\n0.141928 0.249633 0.047916 O\n0.862400 0.137537 0.887069 O\n0.862463 0.137600 0.612931 O\n0.137600 0.862463 0.112931 O\n0.137537 0.862400 0.387069 O\n0.726977 0.511565 0.672789 O\n0.488435 0.273023 0.827211 O\n0.273023 0.488435 0.327211 O\n0.511565 0.726977 0.172789 O\n",
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{
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"structure_string": "Sr2 La2 Sc2 O8\n1.0\n2.874661 -6.239673 0.000000\n2.874661 6.239673 0.000000\n0.000000 0.000000 5.890514\nSr La Sc O\n2 2 2 8\ndirect\n0.604966 0.395034 0.513223 Sr\n0.395034 0.604966 0.013223 Sr\n0.891491 0.108509 0.481881 La\n0.108509 0.891491 0.981881 La\n0.254471 0.745529 0.495898 Sc\n0.745529 0.254471 0.995898 Sc\n0.016338 0.475177 0.743419 O\n0.983662 0.524823 0.243419 O\n0.475177 0.016338 0.243419 O\n0.524823 0.983662 0.743419 O\n0.582944 0.417056 0.938462 O\n0.929518 0.070482 0.083698 O\n0.417056 0.582944 0.438462 O\n0.070482 0.929518 0.583698 O\n",
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{
"id": "mp-1194785",
"created_at": "2022-09-04T14:40:43.486048Z",
"structure_string": "Ba12 P12 Br4 O40\n1.0\n7.349176 0.000000 0.000000\n0.000000 11.461831 0.000000\n0.000000 0.000000 14.226631\nBa P Br O\n12 12 4 40\ndirect\n0.880050 0.742588 0.093875 Ba\n0.619950 0.257412 0.593875 Ba\n0.380050 0.757412 0.906125 Ba\n0.119950 0.242588 0.406125 Ba\n0.859970 0.253717 0.111359 Ba\n0.640030 0.746283 0.611359 Ba\n0.359970 0.246283 0.888641 Ba\n0.140030 0.753717 0.388641 Ba\n0.622017 0.993701 0.320386 Ba\n0.877983 0.006299 0.820386 Ba\n0.122017 0.506299 0.679614 Ba\n0.377983 0.493701 0.179614 Ba\n0.916521 0.503221 0.249417 P\n0.583479 0.496779 0.749417 P\n0.416521 0.996779 0.750583 P\n0.083479 0.003221 0.250583 P\n0.814501 0.510667 0.459073 P\n0.685499 0.489333 0.959073 P\n0.314501 0.989333 0.540927 P\n0.185499 0.010667 0.040927 P\n0.385427 0.519425 0.474461 P\n0.114573 0.480575 0.974461 P\n0.885427 0.980575 0.525539 P\n0.614573 0.019425 0.025539 P\n0.475301 0.764336 0.209452 Br\n0.024699 0.235664 0.709452 Br\n0.975301 0.735664 0.790548 Br\n0.524699 0.264336 0.290548 Br\n0.972955 0.890153 0.241437 O\n0.527045 0.109847 0.741437 O\n0.472955 0.609847 0.758563 O\n0.027045 0.390153 0.258563 O\n0.961574 0.110657 0.265469 O\n0.538426 0.889343 0.765469 O\n0.461574 0.389343 0.734531 O\n0.038426 0.610657 0.234531 O\n0.840162 0.101006 0.484462 O\n0.659838 0.898994 0.984462 O\n0.340162 0.398994 0.515538 O\n0.159838 0.601006 0.015538 O\n0.822687 0.879383 0.462165 O\n0.677313 0.120617 0.962165 O\n0.322687 0.620617 0.537835 O\n0.177313 0.379383 0.037835 O\n0.810318 0.529662 0.348622 O\n0.689682 0.470338 0.848622 O\n0.310318 0.970338 0.651378 O\n0.189682 0.029662 0.151378 O\n0.737180 0.505009 0.677735 O\n0.762820 0.494991 0.177735 O\n0.237180 0.994991 0.322265 O\n0.262820 0.005009 0.822265 O\n0.631050 0.612575 0.984835 O\n0.868950 0.387425 0.484835 O\n0.131050 0.887425 0.015165 O\n0.368950 0.112575 0.515165 O\n0.608356 0.534591 0.485359 O\n0.891644 0.465409 0.985359 O\n0.108356 0.965409 0.514641 O\n0.391644 0.034591 0.014641 O\n0.421597 0.891175 0.495461 O\n0.078403 0.108825 0.995461 O\n0.921597 0.608825 0.504539 O\n0.578403 0.391175 0.004539 O\n0.333147 0.537341 0.372302 O\n0.166853 0.462659 0.872302 O\n0.833147 0.962659 0.627698 O\n0.666853 0.037341 0.127698 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ba",
"P",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-P",
"density": 4.128138005429557,
"density_atomic": 0.05674324870196024,
"volume": 1198.380451517061,
"volume_molar": 10.612964357453082,
"formula_full": "Ba12 P12 Br4 O40",
"formula_reduced": "Ba3P3BrO10",
"formula_anonymous": "AB3C3D10",
"energy": -503.25380823,
"energy_per_atom": -7.4007912975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.63780823,
"band_gap": 5.0533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.456000Z",
"spacegroup": 19
},
{
"id": "mp-760016",
"created_at": "2022-09-04T14:40:43.560551Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.220982 0.000000 0.000000\n-2.539037 6.995660 0.000000\n-1.208742 -3.393520 9.882054\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.571986 0.644292 0.793627 Li\n0.428014 0.355708 0.206373 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.498998 0.045448 0.821637 P\n0.997190 0.446783 0.677340 P\n0.002810 0.553217 0.322660 P\n0.501002 0.954552 0.178363 P\n0.321412 0.317210 0.967519 H\n0.166560 0.174311 0.514879 H\n0.833440 0.825689 0.485121 H\n0.678588 0.682790 0.032481 H\n0.819250 0.690654 0.976625 O\n0.645173 0.279628 0.902938 O\n0.123849 0.483084 0.828808 O\n0.247917 0.956189 0.879681 O\n0.707325 0.943123 0.835852 O\n0.777480 0.540108 0.668841 O\n0.253944 0.551681 0.625292 O\n0.395248 0.019701 0.671999 O\n0.872788 0.216790 0.595660 O\n0.343688 0.201238 0.484104 O\n0.656312 0.798762 0.515896 O\n0.127212 0.783210 0.404340 O\n0.604752 0.980299 0.328001 O\n0.746056 0.448319 0.374708 O\n0.222520 0.459892 0.331159 O\n0.292675 0.056877 0.164148 O\n0.752083 0.043811 0.120319 O\n0.876151 0.516916 0.171192 O\n0.354827 0.720372 0.097062 O\n0.180750 0.309346 0.023375 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1071529124008914,
"density_atomic": 0.0941999786678069,
"volume": 360.9342643261085,
"volume_molar": 6.392932190820211,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.20343987,
"energy_per_atom": -7.388336466764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.55143987,
"band_gap": 1.0926,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0012445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.569000Z",
"spacegroup": 2
}
]
}