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{
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"structure_string": "Na3 Rh1 N6 O12\n1.0\n6.426259 -0.009824 2.037804\n1.488718 6.251449 2.037804\n-0.012457 -0.009824 6.741609\nNa Rh N O\n3 1 6 12\ndirect\n0.267438 0.267439 0.267438 Na\n0.732561 0.732563 0.732561 Na\n0.500000 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 Rh\n0.203550 0.203551 0.825661 N\n0.796450 0.174340 0.796449 N\n0.825661 0.203551 0.203549 N\n0.174338 0.796451 0.796449 N\n0.796450 0.796451 0.174338 N\n0.203550 0.825662 0.203549 N\n0.912506 0.286401 0.286400 O\n0.087494 0.713600 0.713599 O\n0.713600 0.713600 0.087493 O\n0.713599 0.087495 0.713599 O\n0.243324 0.243325 0.625908 O\n0.625908 0.243325 0.243323 O\n0.374092 0.756677 0.756675 O\n0.756676 0.374093 0.756675 O\n0.756676 0.756677 0.374091 O\n0.286400 0.912506 0.286400 O\n0.286400 0.286401 0.912505 O\n0.243324 0.625909 0.243323 O\n",
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{
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"structure_string": "Na2 Cu6 F14\n1.0\n6.276287 0.018429 3.063452\n1.866530 6.014529 3.343231\n0.035894 0.037575 7.129726\nNa Cu F\n2 6 14\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.500001 Na\n-0.000000 -0.000000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.820985 0.972505 0.367672 F\n0.679016 0.632328 0.027495 F\n0.500152 0.885392 0.303371 F\n0.250000 0.889929 0.110071 F\n0.000151 0.303371 0.885393 F\n0.320984 0.367672 0.972506 F\n0.179015 0.027495 0.632328 F\n0.604295 0.625426 0.686694 F\n0.895705 0.313306 0.374573 F\n0.395705 0.374573 0.313306 F\n0.104295 0.686694 0.625427 F\n0.750000 0.110071 0.889929 F\n0.499848 0.114607 0.696629 F\n0.999849 0.696629 0.114607 F\n",
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{
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"structure_string": "Nb6 Te2 I14\n1.0\n3.851234 -6.670534 0.000000\n3.851234 6.670534 0.000000\n0.000000 0.000000 13.987104\nNb Te I\n6 2 14\ndirect\n0.867561 0.132438 0.249635 Nb\n0.735122 0.867561 0.749635 Nb\n0.132438 0.264876 0.749635 Nb\n0.867561 0.735122 0.249635 Nb\n0.264876 0.132438 0.249635 Nb\n0.132438 0.867561 0.749635 Nb\n0.000000 0.000000 0.100320 Te\n0.000000 0.000000 0.600320 Te\n0.498333 0.996666 0.138022 I\n0.501666 0.003333 0.638022 I\n0.996666 0.498333 0.638022 I\n0.498333 0.501666 0.138022 I\n0.830596 0.169403 0.881787 I\n0.661192 0.830596 0.381787 I\n0.169403 0.830596 0.381787 I\n0.830596 0.661192 0.881787 I\n0.338807 0.169403 0.881787 I\n0.003333 0.501666 0.138022 I\n0.333333 0.666666 0.856544 I\n0.666666 0.333333 0.356544 I\n0.169403 0.338807 0.381787 I\n0.501666 0.498333 0.638022 I\n",
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"structure_string": "Li2 V2 P4 O14\n1.0\n5.767814 -0.033580 0.012255\n0.776278 7.008988 0.015021\n2.821168 1.425049 6.378844\nLi V P O\n2 2 4 14\ndirect\n0.909813 0.349196 0.175245 Li\n0.090187 0.650804 0.824754 Li\n0.708310 0.193478 0.892368 V\n0.291690 0.806523 0.107632 V\n0.226377 0.189212 0.763325 P\n0.339010 0.352545 0.313007 P\n0.660990 0.647455 0.686993 P\n0.773623 0.810788 0.236675 P\n0.598841 0.741255 0.477707 O\n0.889531 0.737039 0.673903 O\n0.925673 0.643887 0.140051 O\n0.408334 0.691694 0.859830 O\n0.326930 0.574709 0.302242 O\n0.673070 0.425291 0.697758 O\n0.401159 0.258745 0.522293 O\n0.074327 0.356113 0.859949 O\n0.110469 0.262962 0.326097 O\n0.590375 0.916260 0.132542 O\n0.409625 0.083740 0.867458 O\n0.973469 0.953480 0.215310 O\n0.591666 0.308307 0.140170 O\n0.026531 0.046521 0.784690 O\n",
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"structure_string": "Tm4 Zr4 O14\n1.0\n-5.221053 5.221053 -0.000000\n5.221053 0.000000 5.221053\n5.221053 5.221053 -0.000000\nTm Zr O\n4 4 14\ndirect\n0.625000 0.750000 0.125000 Tm\n0.125000 0.250000 0.125000 Tm\n0.125000 0.750000 0.125000 Tm\n0.125000 0.250000 0.625000 Tm\n0.625000 0.250000 0.125000 Zr\n0.625000 0.250000 0.625000 Zr\n0.625000 0.750000 0.625000 Zr\n0.125000 0.750000 0.625000 Zr\n0.968379 0.936758 0.531620 O\n0.531620 0.063242 0.968379 O\n0.968379 0.500000 0.968379 O\n0.250000 0.500000 0.250000 O\n0.531620 0.500000 0.531620 O\n0.281621 0.000000 0.718379 O\n0.281621 0.000000 0.281621 O\n0.718379 0.000000 0.718379 O\n0.000000 0.000000 0.000000 O\n0.531620 0.500000 0.968379 O\n0.718379 0.436758 0.281621 O\n0.718379 0.000000 0.281621 O\n0.968379 0.500000 0.531620 O\n0.281621 0.563241 0.718379 O\n",
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"structure_string": "Li4 Ti6 O12\n1.0\n7.791292 -1.776316 -3.673533\n1.949210 4.911603 -0.105585\n1.949210 -3.132808 3.784244\nLi Ti O\n4 6 12\ndirect\n0.007680 0.290363 0.717580 Li\n0.507679 0.967580 0.040363 Li\n0.325655 0.615747 0.042975 Li\n0.825655 0.292975 0.365748 Li\n0.166668 0.177978 0.155348 Ti\n0.995821 0.735953 0.267527 Ti\n0.337511 0.065805 0.597383 Ti\n0.495821 0.517526 0.485954 Ti\n0.666668 0.405347 0.927978 Ti\n0.837511 0.847381 0.815805 Ti\n0.838563 0.078881 0.599844 O\n0.494769 0.733484 0.254453 O\n0.338564 0.849842 0.828881 O\n0.666666 0.184705 0.148628 O\n0.494536 0.282087 0.736785 O\n0.994769 0.504452 0.483485 O\n0.338797 0.301242 0.346548 O\n0.166667 0.398627 0.934705 O\n0.994536 -0.013215 0.032088 O\n0.666667 0.643036 0.690297 O\n0.166667 0.940296 0.393037 O\n0.838797 0.596548 0.051243 O\n",
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"structure_string": "Li6 Fe4 O12\n1.0\n4.798278 0.000000 0.000000\n0.000000 4.788004 0.000000\n0.000000 0.000000 8.085022\nLi Fe O\n6 4 12\ndirect\n0.000000 0.500000 0.773313 Li\n0.000000 0.500000 0.066122 Li\n0.000000 0.000000 0.719132 Li\n0.500000 0.500000 0.219132 Li\n0.500000 0.000000 0.273313 Li\n0.500000 0.000000 0.566122 Li\n0.000000 0.000000 0.103183 Fe\n0.500000 0.500000 0.603183 Fe\n0.000000 0.500000 0.409495 Fe\n0.500000 0.000000 0.909495 Fe\n0.179409 0.293978 0.582448 O\n0.320591 0.793978 0.082448 O\n0.327564 0.705781 0.429208 O\n0.351229 0.756648 0.753561 O\n0.648771 0.243351 0.753561 O\n0.851230 0.743350 0.253561 O\n0.679409 0.206022 0.082448 O\n0.820592 0.706021 0.582448 O\n0.827565 0.794218 0.929207 O\n0.172436 0.205781 0.929207 O\n0.672436 0.294218 0.429208 O\n0.148771 0.256649 0.253561 O\n",
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"created_at": "2022-09-04T14:37:09.744335Z",
"updated_at": "2022-09-04T14:37:09.744355Z",
"structure_string": "Er4 Zr4 O14\n1.0\n3.702437 -6.412809 0.000000\n3.702437 6.412809 -0.000000\n0.000000 -4.275205 6.046054\nEr Zr O\n4 4 14\ndirect\n0.000000 -0.000000 0.500000 Er\n0.500001 -0.000000 0.500000 Er\n0.500000 0.000000 -0.000000 Er\n0.500001 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 -0.000000 Zr\n0.907544 0.592457 0.342457 O\n0.657543 0.407543 0.092457 O\n0.657544 0.407543 0.657542 O\n0.907544 0.157543 0.907542 O\n0.907544 0.157543 0.342457 O\n0.092457 0.842457 0.092457 O\n0.092458 0.407543 0.657542 O\n0.342458 0.592457 0.342457 O\n0.342458 0.592457 0.907542 O\n0.657544 0.842458 0.092457 O\n0.375000 0.125000 0.375000 O\n0.342458 0.157543 0.907542 O\n0.092458 0.842457 0.657542 O\n0.625001 0.875000 0.625000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Er-O-Zr",
"density": 7.275542176839821,
"density_atomic": 0.07662750427820299,
"volume": 287.1031779937271,
"volume_molar": 7.858980684188905,
"formula_full": "Er4 Zr4 O14",
"formula_reduced": "Er2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.765153045454545,
"spacegroup": 227
}
]
}