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{
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{
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"structure_string": "Rb1 Mg14 Ni1\n1.0\n6.427193 0.000000 0.000000\n-3.213597 5.566112 -0.000000\n-0.000000 0.000000 10.613149\nRb Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.154020 0.827009 0.125000 Mg\n0.173714 0.836856 0.625000 Mg\n0.672991 0.345980 0.125000 Mg\n0.663144 0.326286 0.625000 Mg\n0.672991 0.827009 0.125000 Mg\n0.663144 0.836856 0.625000 Mg\n0.330046 0.169954 0.342738 Mg\n0.330046 0.169954 0.907262 Mg\n0.330046 0.660093 0.342738 Mg\n0.330046 0.660093 0.907262 Mg\n0.839907 0.169954 0.342738 Mg\n0.839907 0.169954 0.907262 Mg\n0.833333 0.666667 0.384262 Mg\n0.833333 0.666667 0.865738 Mg\n0.166667 0.333333 0.125000 Ni\n",
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{
"id": "mp-1112531",
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"structure_string": "Cs2 Rb1 Al1 Br6\n1.0\n0.000000 5.818070 5.818070\n5.818070 0.000000 5.818070\n5.818070 5.818070 0.000000\nCs Rb Al Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.782430 0.217570 0.217570 Br\n0.217570 0.217570 0.782430 Br\n0.217570 0.782430 0.782430 Br\n0.217570 0.782430 0.217570 Br\n0.782430 0.217570 0.782430 Br\n0.782430 0.782430 0.217570 Br\n",
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{
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"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.118030 0.000000 0.000000\n-3.499374 9.002823 0.000000\n-2.370035 -4.578528 9.129795\nLi Sb P O\n6 6 8 32\ndirect\n0.786454 0.203412 0.235640 Li\n0.329549 0.284541 0.148604 Li\n0.597815 0.641951 0.707890 Li\n0.402185 0.358049 0.292110 Li\n0.670451 0.715459 0.851396 Li\n0.213546 0.796588 0.764360 Li\n0.346407 0.587814 0.446124 Sb\n0.027222 0.271687 0.847391 Sb\n0.735315 0.320322 0.749931 Sb\n0.264685 0.679678 0.250069 Sb\n0.972778 0.728313 0.152609 Sb\n0.653593 0.412186 0.553876 Sb\n0.151350 0.866559 0.414992 P\n0.906507 0.098323 0.077904 P\n0.658347 0.328499 0.941465 P\n0.564384 0.745462 0.507256 P\n0.435616 0.254538 0.492744 P\n0.341653 0.671501 0.058535 P\n0.093493 0.901677 0.922096 P\n0.848650 0.133441 0.585008 P\n0.666194 0.923335 0.119740 O\n0.422143 0.021459 0.082786 O\n0.276502 0.530163 0.587801 O\n0.062775 0.720792 0.396761 O\n0.337511 0.881222 0.402213 O\n0.910552 0.927527 0.150768 O\n0.868041 0.668648 0.576517 O\n0.934410 0.456853 0.863821 O\n0.716756 0.706839 0.455242 O\n0.663691 0.388602 0.841548 O\n0.282101 0.129568 0.300858 O\n0.879880 0.199827 0.116240 O\n0.739318 0.021527 0.378617 O\n0.540983 0.356909 0.360566 O\n0.165034 0.321413 0.905833 O\n0.403977 0.568626 0.027842 O\n0.596023 0.431374 0.972158 O\n0.834966 0.678587 0.094167 O\n0.459017 0.643091 0.639434 O\n0.260682 0.978473 0.621383 O\n0.120120 0.800173 0.883760 O\n0.717899 0.870432 0.699142 O\n0.336309 0.611398 0.158452 O\n0.283244 0.293161 0.544758 O\n0.065590 0.543147 0.136179 O\n0.131959 0.331352 0.423483 O\n0.089448 0.072473 0.849232 O\n0.662489 0.118778 0.597787 O\n0.937225 0.279208 0.603239 O\n0.723498 0.469837 0.412199 O\n0.577857 0.978541 0.917214 O\n0.333806 0.076665 0.880260 O\n",
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"formula_full": "Li6 Sb6 P8 O32",
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{
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"structure_string": "V2 Cr2 O8\n1.0\n0.000011 -3.367048 4.761721\n3.086154 -1.517748 -4.644465\n3.086140 1.517723 4.644462\nV Cr O\n2 2 8\ndirect\n0.885860 0.135917 0.364198 V\n0.114118 0.864168 0.635945 V\n0.499787 0.999827 0.000192 Cr\n0.500213 0.500160 0.499772 Cr\n0.756555 0.225769 0.712656 O\n0.243493 0.212746 0.725803 O\n0.756931 0.787622 0.273797 O\n0.243123 0.773796 0.287556 O\n0.730629 0.252244 0.247752 O\n0.273849 0.252274 0.247768 O\n0.726152 0.747754 0.752288 O\n0.269290 0.747723 0.752274 O\n",
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{
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"structure_string": "Ti1 Cd1 Au2\n1.0\n-5.480397 6.379191 9.050273\n5.480397 -6.379191 9.050273\n5.480397 6.379191 -9.050273\nTi Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cd\n0.000000 0.230258 0.230258 Au\n0.000000 0.769742 0.769742 Au\n",
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{
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"structure_string": "Ba1 Mg6 Nb1 O8\n1.0\n9.136437 -0.000000 0.000000\n-0.000000 4.691423 0.000000\n0.000000 0.000000 4.691423\nBa Mg Nb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259388 -0.000000 0.500000 Mg\n0.740612 0.000000 0.500000 Mg\n0.259388 0.500000 0.000000 Mg\n0.740612 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.272219 0.000000 -0.000000 O\n0.727781 -0.000000 0.000000 O\n0.252697 0.500000 0.500000 O\n0.747303 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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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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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995993,
"is_theoretical": false,
"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,
"nelements": 4,
"elements": [
"Ba",
"Cr",
"As",
"O"
],
"chemical_system": "As-Ba-Cr-O",
"density": 3.590623653209218,
"density_atomic": 0.06356641196442893,
"volume": 440.4841980961344,
"volume_molar": 9.47377801246659,
"formula_full": "Ba2 Cr4 As2 O20",
"formula_reduced": "BaCr2AsO10",
"formula_anonymous": "ABC2D10",
"energy": -201.82117245,
"energy_per_atom": -7.207899016071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.08517245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.317000Z",
"spacegroup": 2
}
]
}