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"results": [
{
"id": "mp-530985",
"created_at": "2022-09-04T14:48:12.275403Z",
"structure_string": "La20 Mn18 O60\n1.0\n7.361436 0.018082 8.220127\n-7.828775 9.151452 24.884011\n-0.047280 0.034026 18.178013\nLa Mn O\n20 18 60\ndirect\n0.008382 0.147362 0.245216 La\n0.015630 0.349764 0.245770 La\n0.000377 0.554239 0.243897 La\n0.498308 0.155873 0.247848 La\n0.980364 0.738963 0.276621 La\n0.501683 0.354449 0.230259 La\n0.996949 0.945227 0.271828 La\n0.984370 0.450236 0.754230 La\n0.519952 0.563622 0.219468 La\n0.500532 0.054503 0.743586 La\n0.991618 0.652638 0.754784 La\n0.499468 0.745498 0.256414 La\n0.480048 0.236377 0.780532 La\n0.479954 0.945758 0.261657 La\n0.498317 0.445551 0.769741 La\n0.019636 0.061037 0.723379 La\n0.501692 0.644127 0.752152 La\n0.999623 0.245761 0.756103 La\n0.520046 0.854242 0.738343 La\n0.003050 0.854773 0.728172 La\n0.998580 0.999778 0.001214 Mn\n0.003755 0.204977 0.990467 Mn\n0.000000 0.400000 -0.000000 Mn\n0.504316 0.000394 0.995810 Mn\n0.996245 0.595024 0.009533 Mn\n0.996246 0.097406 0.504407 Mn\n0.506968 0.203238 0.993319 Mn\n0.001420 0.800222 0.998787 Mn\n0.996439 0.299640 0.502673 Mn\n0.003561 0.500360 0.497327 Mn\n0.493032 0.596762 0.006682 Mn\n0.497697 0.095676 0.507491 Mn\n0.003755 0.702594 0.495593 Mn\n0.495684 0.799606 0.004191 Mn\n0.502810 0.300220 0.496977 Mn\n0.497190 0.499780 0.503023 Mn\n0.502303 0.704324 0.492509 Mn\n0.500000 0.900000 0.500000 Mn\n0.243810 0.076964 0.221862 O\n0.290121 0.189610 0.183284 O\n0.196623 0.246865 0.278517 O\n0.431321 0.017461 0.321735 O\n0.258327 0.384759 0.204888 O\n0.213485 0.466494 0.249197 O\n0.440165 0.213083 0.329105 O\n0.723954 0.073194 0.231298 O\n0.071288 0.177226 0.679213 O\n0.280780 0.593646 0.180676 O\n0.215565 0.005795 0.823049 O\n0.783832 0.192967 0.176961 O\n0.213132 0.662680 0.256039 O\n0.429230 0.422110 0.319677 O\n0.713812 0.263076 0.251741 O\n0.941813 0.040006 0.288310 O\n0.085615 0.380986 0.667199 O\n0.284599 0.138590 0.746319 O\n0.298398 0.798347 0.167106 O\n0.219149 0.208292 0.819152 O\n0.787152 0.393675 0.176033 O\n0.206538 0.860678 0.259170 O\n0.426447 0.623955 0.322367 O\n0.719024 0.465515 0.243814 O\n0.932031 0.224037 0.316720 O\n0.067969 0.575963 0.683280 O\n0.280976 0.334485 0.756186 O\n0.573553 0.176045 0.677633 O\n0.304698 0.990368 0.169148 O\n0.212848 0.406325 0.823967 O\n0.780851 0.591708 0.180848 O\n0.701602 0.001653 0.832894 O\n0.424190 0.817926 0.328166 O\n0.715401 0.661410 0.253681 O\n0.914385 0.419014 0.332801 O\n0.058187 0.759994 0.711690 O\n0.286188 0.536924 0.748259 O\n0.570770 0.377890 0.680323 O\n0.786868 0.137320 0.743961 O\n0.216168 0.607033 0.823039 O\n0.784435 0.794205 0.176951 O\n0.719220 0.206354 0.819324 O\n0.711348 0.865793 0.248668 O\n0.928712 0.622774 0.320787 O\n0.065967 0.977007 0.686689 O\n0.276046 0.726806 0.768702 O\n0.559835 0.586917 0.670895 O\n0.786515 0.333506 0.750803 O\n0.218883 0.811310 0.813502 O\n0.781117 0.988690 0.186498 O\n0.741673 0.415241 0.795112 O\n0.934033 0.822993 0.313311 O\n0.288652 0.934207 0.751332 O\n0.568679 0.782539 0.678265 O\n0.803377 0.553135 0.721483 O\n0.709879 0.610390 0.816716 O\n0.575810 0.982074 0.671834 O\n0.756190 0.723036 0.778138 O\n0.695302 0.809632 0.830852 O\n0.793462 0.939322 0.740830 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.421748535673824,
"density_atomic": 0.08017676159676854,
"volume": 1222.299305288352,
"volume_molar": 7.5110800686700685,
"formula_full": "La20 Mn18 O60",
"formula_reduced": "La10Mn9O30",
"formula_anonymous": "A9B10C30",
"energy": -853.0311016300001,
"energy_per_atom": -8.70439899622449,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -781.78710163,
"band_gap": 0.0319000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 65.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.259000Z",
"spacegroup": 2
},
{
"id": "mp-1217099",
"created_at": "2022-09-04T14:48:12.421824Z",
"structure_string": "Ti8 Al4 C1 N3\n1.0\n1.508516 -2.612826 0.000000\n1.508516 2.612826 0.000000\n0.000000 0.000000 27.311732\nTi Al C N\n8 4 1 3\ndirect\n0.666667 0.333333 0.457411 Ti\n0.666667 0.333333 0.957524 Ti\n0.333333 0.666667 0.542589 Ti\n0.333333 0.666667 0.042476 Ti\n0.333333 0.666667 0.708023 Ti\n0.333333 0.666667 0.207430 Ti\n0.666667 0.333333 0.291977 Ti\n0.666667 0.333333 0.792570 Ti\n0.666667 0.333333 0.625701 Al\n0.666667 0.333333 0.124967 Al\n0.333333 0.666667 0.374299 Al\n0.333333 0.666667 0.875033 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.749976 N\n0.000000 0.000000 0.250024 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ti",
"Al",
"C",
"N"
],
"chemical_system": "Al-C-N-Ti",
"density": 4.202625023494562,
"density_atomic": 0.07431565927174702,
"volume": 215.29782762867592,
"volume_molar": 8.103461395638147,
"formula_full": "Ti8 Al4 C1 N3",
"formula_reduced": "Ti8Al4CN3",
"formula_anonymous": "AB3C4D8",
"energy": -130.26507743,
"energy_per_atom": -8.141567339375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:42.496000Z",
"spacegroup": 164
},
{
"id": "mp-770988",
"created_at": "2022-09-04T14:48:12.497541Z",
"structure_string": "Na4 Co2 P2 C2 O14\n1.0\n6.441637 0.000000 0.000000\n0.000000 5.267138 0.000000\n0.000000 0.251667 8.963323\nNa Co P C O\n4 2 2 2 14\ndirect\n0.496902 0.237509 0.234485 Na\n0.003098 0.237509 0.234485 Na\n0.503098 0.762491 0.765515 Na\n0.996902 0.762491 0.765515 Na\n0.750000 0.783716 0.348627 Co\n0.250000 0.216284 0.651373 Co\n0.250000 0.711979 0.426614 P\n0.750000 0.288021 0.573386 P\n0.750000 0.722327 0.074596 C\n0.250000 0.277673 0.925404 C\n0.250000 0.312301 0.063266 O\n0.750000 0.946507 0.134259 O\n0.750000 0.533584 0.174277 O\n0.055259 0.796148 0.335028 O\n0.444741 0.796148 0.335028 O\n0.750000 0.156989 0.421641 O\n0.250000 0.416740 0.448808 O\n0.750000 0.583260 0.551192 O\n0.250000 0.843011 0.578359 O\n0.555259 0.203852 0.664972 O\n0.944741 0.203852 0.664972 O\n0.250000 0.466416 0.825723 O\n0.250000 0.053493 0.865741 O\n0.750000 0.687699 0.936734 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.8381390966122266,
"density_atomic": 0.07891712405101149,
"volume": 304.1165056203336,
"volume_molar": 7.630968351187417,
"formula_full": "Na4 Co2 P2 C2 O14",
"formula_reduced": "Na2CoPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -168.49138901,
"energy_per_atom": -7.020474542083334,
"energy_above_hull": null,
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"energy_uncorrected": -155.59738901,
"band_gap": 0.8388000000000001,
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"total_magnetization": 0.0002342,
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"updated_at": "2021-11-28T01:38:35.278000Z",
"spacegroup": 11
},
{
"id": "mp-2930",
"created_at": "2022-09-04T14:48:12.583689Z",
"structure_string": "Mn3 Zn1 C1\n1.0\n3.875537 0.000000 0.000000\n0.000000 3.875537 0.000000\n0.000000 0.000000 3.875537\nMn Zn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Zn",
"C"
],
"chemical_system": "C-Mn-Zn",
"density": 6.910162174070456,
"density_atomic": 0.08589627725016369,
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"formula_full": "Mn3 Zn1 C1",
"formula_reduced": "Mn3ZnC",
"formula_anonymous": "ABC3",
"energy": -38.13194235,
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"updated_at": "2021-11-28T01:38:42.604000Z",
"spacegroup": 221
},
{
"id": "mp-28273",
"created_at": "2022-09-04T14:48:12.250402Z",
"structure_string": "K24 Cu8 O16\n1.0\n8.673691 0.000000 0.000000\n0.000000 8.673691 0.000000\n0.000000 0.000000 13.496900\nK Cu O\n24 8 16\ndirect\n0.063933 0.465181 0.498662 K\n0.764959 0.345976 0.642678 K\n0.235041 0.654024 0.142678 K\n0.845976 0.735041 0.392678 K\n0.654024 0.235041 0.857322 K\n0.154024 0.264959 0.892678 K\n0.735041 0.845976 0.607322 K\n0.264959 0.154024 0.107322 K\n0.943675 0.943675 0.000000 K\n0.556325 0.443675 0.250000 K\n0.443675 0.556325 0.750000 K\n0.056325 0.056325 0.500000 K\n0.524362 0.524362 0.000000 K\n0.975638 0.024362 0.250000 K\n0.024362 0.975638 0.750000 K\n0.475638 0.475638 0.500000 K\n0.465181 0.063933 0.501338 K\n0.965181 0.436067 0.248662 K\n0.034819 0.563933 0.748662 K\n0.436067 0.965181 0.751338 K\n0.563933 0.034819 0.251338 K\n0.534819 0.936067 0.001338 K\n0.345976 0.764959 0.357322 K\n0.936067 0.534819 0.998662 K\n0.735719 0.736041 0.165742 Cu\n0.264281 0.263959 0.665742 Cu\n0.736041 0.735719 0.834258 Cu\n0.236041 0.764281 0.915742 Cu\n0.763959 0.235719 0.415742 Cu\n0.764281 0.236041 0.084258 Cu\n0.235719 0.763959 0.584258 Cu\n0.263959 0.264281 0.334258 Cu\n0.763001 0.025817 0.416823 O\n0.236999 0.974183 0.916823 O\n0.025817 0.763001 0.583177 O\n0.525817 0.736999 0.166823 O\n0.474183 0.263001 0.666823 O\n0.736999 0.525817 0.833177 O\n0.263001 0.474183 0.333177 O\n0.974183 0.236999 0.083177 O\n0.767329 0.445058 0.420211 O\n0.267329 0.054942 0.329789 O\n0.732671 0.945058 0.829789 O\n0.054942 0.267329 0.670211 O\n0.945058 0.732671 0.170211 O\n0.232671 0.554942 0.920211 O\n0.445058 0.767329 0.579789 O\n0.554942 0.232671 0.079789 O\n",
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"elements": [
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"Cu",
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"chemical_system": "Cu-K-O",
"density": 2.784516525557321,
"density_atomic": 0.047271492502330856,
"volume": 1015.4111380687467,
"volume_molar": 12.739476672337057,
"formula_full": "K24 Cu8 O16",
"formula_reduced": "K3CuO2",
"formula_anonymous": "AB2C3",
"energy": -200.9286155,
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"spacegroup": 92
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{
"id": "mp-1522133",
"created_at": "2022-09-04T14:48:12.260209Z",
"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
"nsites": 20,
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"elements": [
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"Nd",
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"density_atomic": 0.06345816292341656,
"volume": 315.1682790460964,
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"formula_full": "Ba2 Sr2 Nd2 Sb2 O12",
"formula_reduced": "BaSrNdSbO6",
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"updated_at": "2021-11-28T01:38:33.108000Z",
"spacegroup": 2
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{
"id": "mp-605843",
"created_at": "2022-09-04T14:48:12.261139Z",
"structure_string": "K4 C1 O4\n1.0\n4.063187 3.964860 0.000000\n-4.063187 3.964860 0.000000\n0.000000 3.611341 4.909944\nK C O\n4 1 4\ndirect\n0.613928 0.021300 0.321830 K\n0.297575 0.297575 0.885049 K\n0.699599 0.699599 0.912647 K\n0.021300 0.613928 0.321830 K\n0.125494 0.125494 0.600012 C\n0.192639 0.905074 0.774189 O\n0.905074 0.192639 0.774189 O\n0.353857 0.353857 0.422043 O\n0.055074 0.055074 0.431240 O\n",
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"formula_full": "K4 C1 O4",
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"formula_anonymous": "AB4C4",
"energy": -48.18875043,
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"spacegroup": 8
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{
"id": "mp-1216899",
"created_at": "2022-09-04T14:48:12.263368Z",
"structure_string": "Ti2 Cu2 Sn2 S8\n1.0\n-3.578660 3.732409 5.197341\n3.578660 -3.732409 5.197341\n3.578660 3.732409 -5.197341\nTi Cu Sn S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.380125 0.630125 0.750000 Cu\n0.619875 0.369875 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.234330 0.728210 0.993880 S\n0.234330 0.240450 0.506120 S\n0.229386 0.747258 0.482128 S\n0.765130 0.747258 0.017872 S\n0.765670 0.271790 0.006120 S\n0.765670 0.759550 0.493880 S\n0.770614 0.252742 0.517872 S\n0.234870 0.252742 0.982128 S\n",
"nsites": 14,
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"elements": [
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"S"
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"density": 4.2862314969041995,
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"volume": 277.6840087779369,
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"formula_full": "Ti2 Cu2 Sn2 S8",
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{
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],
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"formula_full": "Sr3 Li4 Si2 N6",
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"updated_at": "2021-11-28T01:38:35.434000Z",
"spacegroup": 12
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{
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"structure_string": "Nd4 Zr4 O12\n1.0\n-3.783361 3.783361 5.422088\n3.783361 -3.783361 5.422088\n3.783361 3.783361 -5.422088\nNd Zr O\n4 4 12\ndirect\n0.625293 0.866348 0.758945 Nd\n0.133652 0.374707 0.241055 Nd\n0.133652 0.892598 0.758945 Nd\n0.107402 0.866348 0.241055 Nd\n0.629559 0.374504 0.744945 Zr\n0.115386 0.370441 0.744945 Zr\n0.625496 0.370441 0.255055 Zr\n0.629559 0.884614 0.255055 Zr\n0.971377 0.471377 0.942754 O\n0.292508 0.707492 0.000000 O\n0.284407 0.284407 0.000000 O\n0.000000 0.000000 0.000000 O\n0.715593 0.715593 0.000000 O\n0.707492 0.707492 0.414984 O\n0.528623 0.471377 0.500000 O\n0.707492 0.292508 0.000000 O\n0.528623 0.028623 0.057246 O\n0.250000 0.750000 0.500000 O\n0.971377 0.028623 0.500000 O\n0.292508 0.292508 0.585016 O\n",
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"elements": [
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"volume": 310.4431765214905,
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"formula_full": "Nd4 Zr4 O12",
"formula_reduced": "NdZrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 119
},
{
"id": "mp-753409",
"created_at": "2022-09-04T14:48:12.269040Z",
"structure_string": "Li2 Fe1 Co1 O4\n1.0\n2.955797 0.000000 0.000000\n0.000000 5.107908 0.000000\n0.000000 1.747098 4.881827\nLi Fe Co O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Co\n0.000000 0.238562 0.272776 O\n0.500000 0.742716 0.268387 O\n0.500000 0.257284 0.731613 O\n0.000000 0.761438 0.727224 O\n",
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"elements": [
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],
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"density": 4.34045869171903,
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"volume": 73.70552695107256,
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"formula_full": "Li2 Fe1 Co1 O4",
"formula_reduced": "Li2FeCoO4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:38:34.877000Z",
"spacegroup": 10
},
{
"id": "mp-1522455",
"created_at": "2022-09-04T14:48:12.271266Z",
"structure_string": "Ba2 Sr2 Ce2 Hf2 O12\n1.0\n6.063665 -0.001390 -0.009869\n-0.002338 6.070832 -0.009323\n-0.014634 -0.013830 8.560227\nBa Sr Ce Hf O\n2 2 2 2 12\ndirect\n0.505110 0.520710 0.249835 Ba\n0.494890 0.479290 0.750165 Ba\n0.995442 0.029013 0.251647 Sr\n0.004558 0.970987 0.748353 Sr\n-0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.225951 0.206294 0.955582 O\n0.270758 0.712315 0.531670 O\n0.774049 0.793706 0.044418 O\n0.729242 0.287685 0.468330 O\n0.289175 0.728279 0.965689 O\n0.203263 0.222699 0.542197 O\n0.710825 0.271721 0.034311 O\n0.796737 0.777301 0.457803 O\n0.417268 0.995911 0.240213 O\n0.062102 0.466618 0.259502 O\n0.582732 0.004089 0.759787 O\n0.937898 0.533382 0.740498 O\n",
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]
}