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{
"id": "mp-1094536",
"created_at": "2022-09-04T14:47:17.895945Z",
"structure_string": "Mg4 Sb2\n1.0\n1.656865 6.048886 0.000000\n-1.656865 6.048886 0.000000\n0.000000 1.307526 7.290851\nMg Sb\n4 2\ndirect\n0.002146 0.002146 0.003847 Mg\n0.348081 0.348081 0.332477 Mg\n0.651537 0.651537 0.658525 Mg\n0.276430 0.276430 0.944468 Mg\n0.639458 0.639458 0.250897 Sb\n0.915681 0.915681 0.643118 Sb\n",
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{
"id": "mp-1189214",
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"structure_string": "Y4 Mn2 Cr2 O12\n1.0\n5.334847 0.000168 -0.000018\n0.000179 5.716074 -0.061309\n-0.000013 0.023556 7.623998\nY Mn Cr O\n4 2 2 12\ndirect\n0.519013 0.073313 0.250168 Y\n0.480984 0.926695 0.749829 Y\n0.019039 0.426712 0.749826 Y\n0.980963 0.573277 0.250177 Y\n0.499999 0.500000 0.500000 Mn\n0.999999 0.000000 0.500000 Mn\n0.999999 0.999990 0.999998 Cr\n0.500002 0.500015 0.000003 Cr\n0.807668 0.302989 0.057846 O\n0.192334 0.697010 0.942155 O\n0.307701 0.197044 0.942120 O\n0.692302 0.802958 0.057882 O\n0.203606 0.679503 0.556712 O\n0.796393 0.320497 0.443285 O\n0.703588 0.820390 0.443268 O\n0.296412 0.179608 0.556728 O\n0.384729 0.458852 0.249626 O\n0.615271 0.541151 0.750376 O\n0.884970 0.040807 0.750368 O\n0.115029 0.959189 0.249632 O\n",
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"elements": [
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"formula_full": "Y4 Mn2 Cr2 O12",
"formula_reduced": "Y2MnCrO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:00.302000Z",
"spacegroup": 14
},
{
"id": "mp-1193143",
"created_at": "2022-09-04T14:47:17.601957Z",
"structure_string": "Ba2 Cr4 As2 O20\n1.0\n-7.495642 0.174473 1.338841\n0.638818 -7.325888 3.690820\n-0.116216 -0.184365 8.156035\nBa Cr As O\n2 4 2 20\ndirect\n0.251879 0.718352 0.860635 Ba\n0.748121 0.281648 0.139365 Ba\n0.408926 0.807732 0.283433 Cr\n0.591074 0.192268 0.716567 Cr\n0.217517 0.259462 0.383155 Cr\n0.782483 0.740538 0.616845 Cr\n0.166551 0.274169 0.769882 As\n0.833449 0.725831 0.230118 As\n0.072472 0.393632 0.875265 O\n0.927528 0.606368 0.124735 O\n0.106491 0.037422 0.877851 O\n0.893509 0.962578 0.122149 O\n0.401670 0.312861 0.745641 O\n0.598330 0.687139 0.254359 O\n0.143798 0.366630 0.532528 O\n0.856202 0.633370 0.467472 O\n0.324676 0.734308 0.509522 O\n0.675324 0.265692 0.490478 O\n0.256073 0.762022 0.191403 O\n0.743927 0.237978 0.808597 O\n0.471011 0.030338 0.177354 O\n0.528989 0.969662 0.822646 O\n0.360631 0.406984 0.186161 O\n0.639369 0.593016 0.813839 O\n0.046891 0.189877 0.329345 O\n0.953109 0.810123 0.670655 O\n0.317918 0.085349 0.509301 O\n0.682082 0.914651 0.490699 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"As",
"O"
],
"chemical_system": "As-Ba-Cr-O",
"density": 3.590623653209218,
"density_atomic": 0.06356641196442893,
"volume": 440.4841980961344,
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"formula_full": "Ba2 Cr4 As2 O20",
"formula_reduced": "BaCr2AsO10",
"formula_anonymous": "ABC2D10",
"energy": -201.82117245,
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"updated_at": "2021-11-28T01:38:02.317000Z",
"spacegroup": 2
},
{
"id": "mp-17297",
"created_at": "2022-09-04T14:47:17.617021Z",
"structure_string": "Na6 Ge3 F18\n1.0\n4.616162 -7.995426 0.000000\n4.616162 7.995426 0.000000\n0.000000 0.000000 5.190439\nNa Ge F\n6 3 18\ndirect\n0.625016 0.625016 0.000000 Na\n0.000000 0.374984 0.000000 Na\n0.374984 0.000000 0.000000 Na\n0.290312 0.290312 0.500000 Na\n0.000000 0.709688 0.500000 Na\n0.709688 0.000000 0.500000 Na\n0.666667 0.333333 0.504774 Ge\n0.333333 0.666667 0.495226 Ge\n0.000000 0.000000 0.000000 Ge\n0.086374 0.188449 0.200647 F\n0.811551 0.897925 0.200647 F\n0.102075 0.913626 0.200647 F\n0.897925 0.811551 0.799353 F\n0.913626 0.102075 0.799353 F\n0.188449 0.086374 0.799353 F\n0.553259 0.406776 0.707613 F\n0.593224 0.146483 0.707613 F\n0.853517 0.446741 0.707613 F\n0.478733 0.224827 0.302607 F\n0.775173 0.253906 0.302607 F\n0.746094 0.521267 0.302607 F\n0.253906 0.775173 0.697393 F\n0.521267 0.746094 0.697393 F\n0.224827 0.478733 0.697393 F\n0.406776 0.553259 0.292387 F\n0.446741 0.853517 0.292387 F\n0.146483 0.593224 0.292387 F\n",
"nsites": 27,
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"elements": [
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"Ge",
"F"
],
"chemical_system": "F-Ge-Na",
"density": 3.024418722251741,
"density_atomic": 0.07047044718050754,
"volume": 383.1393311701352,
"volume_molar": 8.545625862958556,
"formula_full": "Na6 Ge3 F18",
"formula_reduced": "Na2GeF6",
"formula_anonymous": "AB2C6",
"energy": -136.95371565,
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"updated_at": "2021-11-28T01:38:00.219000Z",
"spacegroup": 150
},
{
"id": "mp-766808",
"created_at": "2022-09-04T14:47:17.620806Z",
"structure_string": "Li4 Mn8 O13 F3\n1.0\n5.992011 0.000000 0.000000\n2.993944 5.293456 0.000000\n2.478760 1.863576 9.859422\nLi Mn O F\n4 8 13 3\ndirect\n0.783222 0.836358 0.060954 Li\n0.729806 0.657745 0.443222 Li\n0.264826 0.341203 0.557478 Li\n0.231187 0.159071 0.944233 Li\n0.243427 0.260003 0.246955 Mn\n0.999913 0.994020 0.500563 Mn\n0.243862 0.745624 0.245923 Mn\n0.485117 0.511091 0.002752 Mn\n0.247797 0.751505 0.750394 Mn\n0.748548 0.248880 0.250021 Mn\n0.747944 0.251426 0.751463 Mn\n0.747985 0.750267 0.751232 Mn\n0.119977 0.650297 0.134074 O\n0.586312 0.177943 0.134347 O\n0.141578 0.098191 0.148867 O\n0.087119 0.104566 0.634527 O\n0.579415 0.619534 0.135641 O\n0.086482 0.673166 0.634929 O\n0.356224 0.401077 0.353337 O\n0.654119 0.595797 0.646208 O\n0.912055 0.317970 0.367883 O\n0.919177 0.878546 0.366669 O\n0.407037 0.398619 0.865823 O\n0.842147 0.906310 0.854713 O\n0.409530 0.830087 0.864681 O\n0.392240 0.844605 0.372598 F\n0.602924 0.136609 0.613389 F\n0.893381 0.366515 0.886838 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.888199451879108,
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"volume": 312.7255500168345,
"volume_molar": 6.725990290892135,
"formula_full": "Li4 Mn8 O13 F3",
"formula_reduced": "Li4Mn8O13F3",
"formula_anonymous": "A3B4C8D13",
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"updated_at": "2021-11-28T01:38:06.478000Z",
"spacegroup": 1
},
{
"id": "mp-1104020",
"created_at": "2022-09-04T14:47:17.643427Z",
"structure_string": "Cs2 U2 Au2 Se6\n1.0\n4.228339 0.000000 0.000000\n-2.114170 8.143383 0.000000\n0.000000 0.000000 10.774867\nCs U Au Se\n2 2 2 6\ndirect\n0.747329 0.494658 0.250000 Cs\n0.252671 0.505342 0.750000 Cs\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.458061 0.916122 0.250000 Au\n0.541939 0.083878 0.750000 Au\n0.060851 0.121702 0.250000 Se\n0.939149 0.878298 0.750000 Se\n0.382879 0.765759 0.459889 Se\n0.617121 0.234241 0.540111 Se\n0.382879 0.765759 0.040111 Se\n0.617121 0.234241 0.959889 Se\n",
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"chemical_system": "Au-Cs-Se-U",
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"formula_full": "Cs2 U2 Au2 Se6",
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"spacegroup": 63
},
{
"id": "mp-1097520",
"created_at": "2022-09-04T14:47:17.645725Z",
"structure_string": "Ba1 Li2 Ca1\n1.0\n-6.840243 7.282377 9.661468\n6.840243 -7.282377 9.661468\n6.840243 7.282377 -9.661468\nBa Li Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.236024 0.000000 0.236024 Li\n0.763976 0.000000 0.763976 Li\n0.000000 0.000000 0.000000 Ca\n",
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"formula_full": "Ba1 Li2 Ca1",
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{
"id": "mp-631578",
"created_at": "2022-09-04T14:47:17.645813Z",
"structure_string": "Be1 Sb1 As2\n1.0\n0.000000 3.380334 3.380334\n3.380334 0.000000 3.380334\n3.380334 3.380334 0.000000\nBe Sb As\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 As\n0.250000 0.250000 0.250000 As\n",
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{
"id": "mp-556425",
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"structure_string": "Sb16 F64\n1.0\n12.255957 0.000000 0.000000\n0.000000 9.607517 0.000000\n0.000000 3.436190 11.309347\nSb F\n16 64\ndirect\n0.578666 0.240145 0.558518 Sb\n0.078666 0.759855 0.941482 Sb\n0.659123 0.772380 0.045225 Sb\n0.908670 0.201298 0.707666 Sb\n0.921334 0.240145 0.058518 Sb\n0.847404 0.384795 0.351380 Sb\n0.840877 0.772380 0.545225 Sb\n0.340877 0.227620 0.954775 Sb\n0.591330 0.201298 0.207666 Sb\n0.347404 0.615205 0.148620 Sb\n0.421334 0.759855 0.441482 Sb\n0.408670 0.798702 0.792334 Sb\n0.159123 0.227620 0.454775 Sb\n0.652596 0.384795 0.851380 Sb\n0.152596 0.615205 0.648620 Sb\n0.091330 0.798702 0.292334 Sb\n0.415577 0.647931 0.326333 F\n0.684405 0.625596 0.968922 F\n0.793205 0.137778 0.131794 F\n0.888088 0.341217 0.541296 F\n0.458161 0.354490 0.488167 F\n0.080380 0.857733 0.062844 F\n0.118637 0.087154 0.377846 F\n0.815595 0.625596 0.468922 F\n0.580380 0.142267 0.437156 F\n0.021726 0.331399 0.728002 F\n0.679338 0.383132 0.459098 F\n0.478274 0.331399 0.228002 F\n0.320662 0.616868 0.540902 F\n0.658749 0.177152 0.898297 F\n0.381363 0.087154 0.877846 F\n0.056356 0.139686 0.582388 F\n0.492207 0.092783 0.661096 F\n0.775730 0.887378 0.963376 F\n0.507793 0.907217 0.338904 F\n0.275730 0.112622 0.536624 F\n0.841251 0.177152 0.398297 F\n0.584423 0.352069 0.673667 F\n0.943644 0.860314 0.417612 F\n0.300146 0.655882 0.755172 F\n0.007793 0.092783 0.161096 F\n0.179338 0.616868 0.040902 F\n0.158749 0.822848 0.601703 F\n0.967327 0.652058 0.628230 F\n0.224270 0.112622 0.036624 F\n0.724270 0.887378 0.463376 F\n0.706795 0.137778 0.631794 F\n0.618637 0.912846 0.122154 F\n0.745542 0.669352 0.177258 F\n0.419620 0.857733 0.562844 F\n0.521726 0.668601 0.771998 F\n0.293205 0.862222 0.368206 F\n0.919620 0.142267 0.937156 F\n0.111912 0.658783 0.458704 F\n0.881363 0.912846 0.622154 F\n0.978274 0.668601 0.271998 F\n0.315595 0.374404 0.031078 F\n0.341251 0.822848 0.101703 F\n0.541839 0.645510 0.511833 F\n0.041839 0.354490 0.988167 F\n0.184405 0.374404 0.531078 F\n0.820662 0.383132 0.959098 F\n0.556356 0.860314 0.917612 F\n0.254458 0.330648 0.822742 F\n0.245542 0.330648 0.322742 F\n0.699854 0.344118 0.244828 F\n0.611912 0.341217 0.041296 F\n0.992207 0.907217 0.838904 F\n0.467327 0.347942 0.871770 F\n0.958161 0.645510 0.011833 F\n0.532673 0.652058 0.128230 F\n0.754458 0.669352 0.677258 F\n0.443644 0.139686 0.082388 F\n0.800146 0.344118 0.744828 F\n0.032673 0.347942 0.371770 F\n0.915577 0.352069 0.173667 F\n0.388088 0.658783 0.958704 F\n0.084423 0.647931 0.826333 F\n0.206795 0.862222 0.868206 F\n0.199854 0.655882 0.255172 F\n",
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{
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{
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{
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}