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{
"id": "mp-32385",
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"structure_string": "Ni7 P6 O24\n1.0\n8.720137 -0.237886 -1.407516\n2.853780 8.243381 1.407516\n0.060564 -0.087560 6.530855\nNi P O\n7 6 24\ndirect\n0.644235 0.970760 0.190135 Ni\n0.622151 0.613540 0.003391 Ni\n0.364417 0.020658 0.816427 Ni\n0.386460 0.377849 0.003391 Ni\n0.004333 0.995667 0.003358 Ni\n0.979342 0.635583 0.816427 Ni\n0.029241 0.355765 0.190135 Ni\n0.109293 0.284271 0.728743 P\n0.292887 0.100674 0.277845 P\n0.306973 0.693027 0.017780 P\n0.701612 0.298387 0.988944 P\n0.715728 0.890706 0.728743 P\n0.899326 0.707113 0.277845 P\n0.355613 0.016688 0.508423 O\n0.897815 0.881366 0.791004 O\n0.025320 0.346953 0.498147 O\n0.715542 0.720217 0.231874 O\n0.790140 0.394460 0.123202 O\n0.728732 0.706968 0.774698 O\n0.890000 0.889184 0.215533 O\n0.118633 0.102186 0.791004 O\n0.020182 0.392456 0.865438 O\n0.110816 0.110000 0.215533 O\n0.983312 0.644387 0.508423 O\n0.293032 0.271268 0.774698 O\n0.218431 0.596973 0.883494 O\n0.279782 0.284458 0.231874 O\n0.607544 0.979818 0.865438 O\n0.194989 0.805011 0.120229 O\n0.403026 0.781569 0.883494 O\n0.445961 0.554039 0.168778 O\n0.988362 0.598908 0.141118 O\n0.653047 0.974680 0.498147 O\n0.562605 0.437395 0.837987 O\n0.605541 0.209859 0.123202 O\n0.813623 0.186377 0.886526 O\n0.401093 0.011638 0.141118 O\n",
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{
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"structure_string": "Sr2 H32 O20\n1.0\n6.262166 0.000000 0.000000\n0.080921 6.473311 0.000000\n0.009311 0.125864 11.325900\nSr H O\n2 32 20\ndirect\n0.002804 0.011083 0.747746 Sr\n0.993903 0.998053 0.242890 Sr\n0.727437 0.383715 0.645507 H\n0.858200 0.310381 0.530956 H\n0.279213 0.620695 0.656363 H\n0.098628 0.671539 0.560325 H\n0.402210 0.284707 0.650728 H\n0.317673 0.151158 0.542264 H\n0.554030 0.961007 0.624780 H\n0.612127 0.719583 0.641586 H\n0.278450 0.383628 0.150423 H\n0.038764 0.456009 0.128531 H\n0.733104 0.612671 0.140913 H\n0.867334 0.689790 0.027902 H\n0.557732 0.039929 0.117762 H\n0.626476 0.274509 0.136160 H\n0.394231 0.734814 0.145957 H\n0.321429 0.863346 0.030700 H\n0.265391 0.627652 0.370123 H\n0.019855 0.572798 0.378272 H\n0.701511 0.422230 0.330449 H\n0.043634 0.307827 0.377331 H\n0.613929 0.734524 0.354717 H\n0.678448 0.864843 0.468258 H\n0.441793 0.034546 0.374247 H\n0.401843 0.271945 0.352616 H\n0.968744 0.560214 0.869002 H\n0.724399 0.620122 0.854983 H\n0.279943 0.396778 0.854075 H\n0.144345 0.314317 0.964608 H\n0.456156 0.966311 0.872341 H\n0.392435 0.727917 0.857839 H\n0.694563 0.145187 0.954924 H\n0.609546 0.282380 0.846399 H\n0.500197 0.505578 0.686984 O\n0.517468 0.493976 0.184214 O\n0.545051 0.485760 0.314508 O\n0.502529 0.506702 0.818913 O\n0.852999 0.298369 0.619122 O\n0.144758 0.705523 0.640238 O\n0.344516 0.143370 0.627976 O\n0.672025 0.857229 0.613065 O\n0.134571 0.330669 0.126919 O\n0.873460 0.677091 0.117281 O\n0.682718 0.134381 0.111263 O\n0.335851 0.872236 0.119947 O\n0.123424 0.690486 0.379620 O\n0.890266 0.330288 0.381113 O\n0.660015 0.874353 0.378555 O\n0.324485 0.142840 0.374318 O\n0.867223 0.678463 0.881206 O\n0.137477 0.332942 0.877757 O\n0.335231 0.868148 0.884494 O\n0.668626 0.138963 0.868458 O\n",
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{
"id": "mp-864669",
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"structure_string": "Nb1 Ge1 Ru2\n1.0\n0.000000 3.113675 3.113675\n3.113675 0.000000 3.113675\n3.113675 3.113675 0.000000\nNb Ge Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"created_at": "2022-09-04T14:48:09.104635Z",
"structure_string": "Mg3 Ru1\n1.0\n-2.032537 2.032537 4.248025\n2.032537 -2.032537 4.248025\n2.032537 2.032537 -4.248025\nMg Ru\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.749999 0.249999 0.500000 Mg\n0.249999 0.749999 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Cs20 Si4 As12\n1.0\n6.128944 0.000000 0.000000\n0.000000 14.754555 0.000000\n0.000000 0.000000 16.206908\nCs Si As\n20 4 12\ndirect\n0.750000 0.644715 0.952231 Cs\n0.250000 0.777452 0.704672 Cs\n0.750000 0.935363 0.048708 Cs\n0.750000 0.949519 0.345942 Cs\n0.250000 0.355285 0.047769 Cs\n0.250000 0.855285 0.452231 Cs\n0.750000 0.144715 0.547769 Cs\n0.750000 0.435363 0.451292 Cs\n0.250000 0.050481 0.654058 Cs\n0.250000 0.277452 0.795328 Cs\n0.750000 0.380491 0.686542 Cs\n0.250000 0.564637 0.548708 Cs\n0.750000 0.222548 0.295328 Cs\n0.750000 0.722548 0.204672 Cs\n0.750000 0.449519 0.154058 Cs\n0.250000 0.064637 0.951292 Cs\n0.250000 0.619509 0.313458 Cs\n0.750000 0.880491 0.813458 Cs\n0.250000 0.550481 0.845942 Cs\n0.250000 0.119509 0.186542 Cs\n0.750000 0.739847 0.566060 Si\n0.750000 0.239847 0.933940 Si\n0.250000 0.260153 0.433940 Si\n0.250000 0.760153 0.066060 Si\n0.750000 0.395527 0.911775 As\n0.250000 0.863750 0.174192 As\n0.750000 0.636250 0.674192 As\n0.750000 0.692616 0.429544 As\n0.750000 0.895527 0.588225 As\n0.250000 0.604473 0.088225 As\n0.250000 0.807384 0.929544 As\n0.250000 0.307384 0.570456 As\n0.750000 0.136250 0.825808 As\n0.250000 0.104473 0.411775 As\n0.250000 0.363750 0.325808 As\n0.750000 0.192616 0.070456 As\n",
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{
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{
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{
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{
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{
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{
"id": "mp-1226109",
"created_at": "2022-09-04T14:48:09.159906Z",
"structure_string": "Cr4 Re8 O24\n1.0\n-4.792371 4.792124 -0.000364\n-4.792398 -4.792151 -0.000410\n-4.791700 0.000027 8.493577\nCr Re O\n4 8 24\ndirect\n0.416687 0.916661 0.166651 Cr\n0.166650 0.166685 0.666656 Cr\n0.916688 0.416659 0.166650 Cr\n0.666666 0.666688 0.666643 Cr\n0.242825 0.742864 0.514253 Re\n0.742823 0.242866 0.514251 Re\n0.090892 0.590916 0.818238 Re\n0.590902 0.090917 0.818224 Re\n0.492856 0.492826 0.014243 Re\n0.992860 0.992834 0.014231 Re\n0.340924 0.340906 0.318244 Re\n0.840924 0.840910 0.318234 Re\n0.696814 0.916666 0.166839 O\n0.196826 0.416675 0.166835 O\n0.136386 0.916532 0.166818 O\n0.636372 0.416520 0.166820 O\n0.166530 0.886415 0.666794 O\n0.666533 0.386388 0.666823 O\n0.166670 0.446803 0.666810 O\n0.666649 0.946798 0.666837 O\n0.548806 0.752297 0.495226 O\n0.048803 0.252298 0.495241 O\n0.376951 0.580751 0.838434 O\n0.876930 0.080749 0.838431 O\n0.956022 0.752432 0.495179 O\n0.455993 0.252420 0.495197 O\n0.784696 0.580802 0.838368 O\n0.284718 0.080804 0.838365 O\n0.330788 0.034653 0.338389 O\n0.830794 0.534702 0.338373 O\n0.002448 0.706026 0.995176 O\n0.502454 0.206000 0.995167 O\n0.002324 0.298810 0.995225 O\n0.502323 0.798841 0.995214 O\n0.330733 0.626960 0.338471 O\n0.830742 0.126932 0.338451 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cr",
"Re",
"O"
],
"chemical_system": "Cr-O-Re",
"density": 8.859933593281914,
"density_atomic": 0.09227438649842268,
"volume": 390.14076783501974,
"volume_molar": 6.5263406114360265,
"formula_full": "Cr4 Re8 O24",
"formula_reduced": "Cr(ReO3)2",
"formula_anonymous": "AB2C6",
"energy": -329.54081503,
"energy_per_atom": -9.153911528611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.05681503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0018847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.583000Z",
"spacegroup": 136
},
{
"id": "mp-1106300",
"created_at": "2022-09-04T14:48:09.160788Z",
"structure_string": "Nd12 Ru4\n1.0\n6.508551 0.000000 0.000000\n0.000000 7.424923 0.000000\n0.000000 0.000000 9.737277\nNd Ru\n12 4\ndirect\n0.326355 0.675385 0.067828 Nd\n0.173645 0.175385 0.432172 Nd\n0.673645 0.324615 0.567828 Nd\n0.826355 0.824615 0.932172 Nd\n0.673645 0.324615 0.932172 Nd\n0.826355 0.824615 0.567828 Nd\n0.326355 0.675385 0.432172 Nd\n0.173645 0.175385 0.067828 Nd\n0.856982 0.539915 0.250000 Nd\n0.643018 0.039915 0.250000 Nd\n0.143018 0.460085 0.750000 Nd\n0.356982 0.960085 0.750000 Nd\n0.050016 0.885872 0.250000 Ru\n0.449984 0.385872 0.250000 Ru\n0.949984 0.114128 0.750000 Ru\n0.550016 0.614128 0.750000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nd",
"Ru"
],
"chemical_system": "Nd-Ru",
"density": 7.534780631191786,
"density_atomic": 0.03400213532693343,
"volume": 470.5586824521059,
"volume_molar": 17.711066384792023,
"formula_full": "Nd12 Ru4",
"formula_reduced": "Nd3Ru",
"formula_anonymous": "AB3",
"energy": -97.43085143,
"energy_per_atom": -6.089428214375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.43085143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.918000Z",
"spacegroup": 62
}
]
}