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{
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"results": [
{
"id": "mp-757225",
"created_at": "2022-09-04T14:42:03.975935Z",
"structure_string": "Li6 Ti2 Cr6 O16\n1.0\n0.004091 -3.078685 5.020270\n-1.714135 -6.717133 -7.571724\n5.229119 -1.531848 2.510275\nLi Ti Cr O\n6 2 6 16\ndirect\n0.750106 0.249990 0.749991 Li\n0.250108 0.749982 0.249986 Li\n0.499966 0.000116 0.499939 Li\n0.999971 0.500115 0.999927 Li\n0.499778 0.499852 0.000015 Li\n0.999781 0.999848 0.500002 Li\n0.999455 0.000021 0.999989 Ti\n0.499419 0.500023 0.499987 Ti\n0.998858 0.500004 0.500007 Cr\n0.250370 0.750530 0.750998 Cr\n0.250827 0.249490 0.249079 Cr\n0.498895 0.000004 0.000005 Cr\n0.750433 0.250536 0.251012 Cr\n0.750868 0.749479 0.749053 Cr\n0.109172 0.373465 0.157560 O\n0.609183 0.873465 0.657570 O\n0.393285 0.126539 0.342436 O\n0.893275 0.626534 0.842441 O\n0.887462 0.125050 0.350646 O\n0.387465 0.625051 0.850646 O\n0.613038 0.374951 0.149360 O\n0.113031 0.874952 0.649360 O\n0.637806 0.382314 0.599688 O\n0.137821 0.882322 0.099695 O\n0.144460 0.382017 0.597741 O\n0.644475 0.882014 0.097739 O\n0.355179 0.117685 0.900302 O\n0.855180 0.617686 0.400288 O\n0.860177 0.117985 0.902262 O\n0.360156 0.617983 0.402273 O\n",
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],
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"formula_full": "Li6 Ti2 Cr6 O16",
"formula_reduced": "Li3TiCr3O8",
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"energy": -241.90738389,
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"updated_at": "2021-11-28T01:35:34.540000Z",
"spacegroup": 12
},
{
"id": "mp-850993",
"created_at": "2022-09-04T14:42:05.176986Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n4.829186 -8.364396 0.000000\n4.829186 8.364396 0.000000\n0.000000 0.000000 6.209399\nLi Mn P O\n2 8 6 24\ndirect\n0.333333 0.666667 0.028041 Li\n0.666667 0.333333 0.528041 Li\n0.963919 0.696491 0.249222 Mn\n0.333333 0.666667 0.492463 Mn\n0.303509 0.267428 0.249222 Mn\n0.732572 0.036081 0.249222 Mn\n0.267428 0.963919 0.749222 Mn\n0.696491 0.732572 0.749222 Mn\n0.666667 0.333333 0.992463 Mn\n0.036081 0.303509 0.749222 Mn\n0.018965 0.630395 0.749851 P\n0.611430 0.981035 0.749851 P\n0.369605 0.388570 0.749851 P\n0.630395 0.611430 0.249851 P\n0.388570 0.018965 0.249851 P\n0.981035 0.369605 0.249851 P\n0.066741 0.748820 0.554903 O\n0.070911 0.747379 0.945732 O\n0.131058 0.555606 0.740448 O\n0.343832 0.843042 0.253034 O\n0.156958 0.500790 0.253034 O\n0.424549 0.868942 0.740448 O\n0.252621 0.323532 0.945732 O\n0.251180 0.317921 0.554903 O\n0.499210 0.656168 0.253034 O\n0.444394 0.575451 0.740448 O\n0.676468 0.929089 0.945732 O\n0.682079 0.933259 0.554903 O\n0.323532 0.070911 0.445732 O\n0.317921 0.066741 0.054903 O\n0.555606 0.424549 0.240448 O\n0.500790 0.343832 0.753034 O\n0.748820 0.682079 0.054903 O\n0.747379 0.676468 0.445732 O\n0.575451 0.131058 0.240448 O\n0.843042 0.499210 0.753034 O\n0.656168 0.156958 0.753034 O\n0.868942 0.444394 0.240448 O\n0.933259 0.251180 0.054903 O\n0.929089 0.252621 0.445732 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3870976327318965,
"density_atomic": 0.07973920651558233,
"volume": 501.6352901904454,
"volume_molar": 7.552295819275773,
"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.96215087,
"energy_per_atom": -8.22405377175,
"energy_above_hull": null,
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"energy_uncorrected": -299.13015087,
"band_gap": 2.7473000000000005,
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"updated_at": "2021-11-28T01:35:36.289000Z",
"spacegroup": 173
},
{
"id": "mp-1304790",
"created_at": "2022-09-04T14:42:04.000753Z",
"structure_string": "Li4 Fe2 Co6 O16\n1.0\n-2.916375 1.704183 4.728668\n-0.006334 3.342252 -4.708860\n-5.925684 -6.793051 -4.792990\nLi Fe Co O\n4 2 6 16\ndirect\n0.880556 0.446840 0.317205 Li\n0.868805 0.935893 0.815863 Li\n0.131197 0.064107 0.184138 Li\n0.119443 0.553159 0.682794 Li\n0.503039 0.752844 0.250523 Fe\n0.496949 0.247152 0.749475 Fe\n0.500002 0.999998 0.500000 Co\n0.500002 0.500000 0.499999 Co\n0.999997 0.999997 0.499998 Co\n0.500003 0.500000 0.000000 Co\n0.500003 0.000003 0.999999 Co\n0.999999 0.499998 0.999999 Co\n0.266579 0.136123 0.398498 O\n0.274429 0.636740 0.895214 O\n0.725579 0.363263 0.104789 O\n0.733422 0.863872 0.601503 O\n0.749523 0.103903 0.395933 O\n0.727272 0.596049 0.886607 O\n0.757713 0.661299 0.386154 O\n0.722993 0.125876 0.885505 O\n0.290230 0.660988 0.384438 O\n0.290185 0.144582 0.893788 O\n0.709817 0.855423 0.106214 O\n0.709771 0.339007 0.615564 O\n0.277002 0.874126 0.114493 O\n0.242287 0.338706 0.613842 O\n0.272728 0.403953 0.113396 O\n0.250477 0.896097 0.604069 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.420697898450106,
"density_atomic": 0.09951594942746479,
"volume": 281.3619340526781,
"volume_molar": 6.051432754896661,
"formula_full": "Li4 Fe2 Co6 O16",
"formula_reduced": "Li2FeCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -189.7935877,
"energy_per_atom": -6.778342417857142,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.551000Z",
"spacegroup": 15
},
{
"id": "mp-1235651",
"created_at": "2022-09-04T14:41:58.742235Z",
"structure_string": "Li1 Nd2 H6 O6\n1.0\n6.701780 0.147744 0.000000\n-3.172676 6.929233 0.000000\n0.000000 0.000000 3.585751\nLi Nd H O\n1 2 6 6\ndirect\n0.398622 0.030561 0.250000 Li\n0.300871 0.603604 0.250000 Nd\n0.709740 0.390039 0.750000 Nd\n0.922367 0.729047 0.250000 H\n0.810709 0.112689 0.250000 H\n0.255034 0.224513 0.250000 H\n0.080923 0.267914 0.750000 H\n0.166267 0.863939 0.750000 H\n0.691442 0.777683 0.750000 H\n0.924201 0.600183 0.250000 O\n0.703358 0.171033 0.250000 O\n0.409067 0.316827 0.250000 O\n0.088662 0.399950 0.750000 O\n0.308803 0.853182 0.750000 O\n0.573685 0.648837 0.750000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Nd",
"H",
"O"
],
"chemical_system": "H-Li-Nd-O",
"density": 3.9240558700558887,
"density_atomic": 0.08918134909733075,
"volume": 168.19660334616938,
"volume_molar": 6.752690804696794,
"formula_full": "Li1 Nd2 H6 O6",
"formula_reduced": "LiNd2(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -92.0872424,
"energy_per_atom": -6.139149493333333,
"energy_above_hull": null,
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"total_magnetization": 4.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.685000Z",
"spacegroup": 6
},
{
"id": "mp-1223223",
"created_at": "2022-09-04T14:42:04.083379Z",
"structure_string": "La2 Br1 Cl1 O2\n1.0\n4.143079 0.000000 0.000000\n0.000000 4.143079 0.000000\n0.000000 0.000000 7.305438\nLa Br Cl O\n2 1 1 2\ndirect\n0.000000 0.000000 0.161994 La\n0.500000 0.500000 0.830482 La\n0.500000 0.500000 0.370952 Br\n0.000000 0.000000 0.641386 Cl\n0.500000 0.000000 0.997593 O\n0.000000 0.500000 0.997593 O\n",
"nsites": 6,
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"elements": [
"La",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-La-O",
"density": 5.630094601859433,
"density_atomic": 0.04784742408998961,
"volume": 125.39860011513741,
"volume_molar": 12.586133683338495,
"formula_full": "La2 Br1 Cl1 O2",
"formula_reduced": "La2BrClO2",
"formula_anonymous": "ABC2D2",
"energy": -44.26972582,
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"band_gap": 3.865100000000001,
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"updated_at": "2021-11-28T01:35:41.021000Z",
"spacegroup": 99
},
{
"id": "mp-893545",
"created_at": "2022-09-04T14:42:04.095514Z",
"structure_string": "Li4 Fe2 Ni3 O10\n1.0\n5.081889 0.000000 0.000000\n-0.816123 4.975626 0.000000\n-1.725618 -2.759555 7.051849\nLi Fe Ni O\n4 2 3 10\ndirect\n0.403645 0.098273 0.413030 Li\n0.834537 0.735739 0.782599 Li\n0.165463 0.264261 0.217401 Li\n0.596355 0.901727 0.586970 Li\n0.728892 0.323320 0.687028 Fe\n0.271108 0.676680 0.312972 Fe\n0.000000 0.500000 0.000000 Ni\n0.895667 0.096381 0.902210 Ni\n0.104333 0.903619 0.097790 Ni\n0.332485 0.375389 0.863071 O\n0.005371 0.196545 0.553058 O\n0.422254 0.810602 0.953839 O\n0.097783 0.549070 0.680075 O\n0.785952 0.023615 0.218679 O\n0.214048 0.976385 0.781321 O\n0.902217 0.450930 0.319925 O\n0.577746 0.189398 0.046161 O\n0.994629 0.803455 0.446942 O\n0.667515 0.624611 0.136929 O\n",
"nsites": 19,
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"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.428426761516972,
"density_atomic": 0.10655594703658437,
"volume": 178.31008525011407,
"volume_molar": 5.651623327914669,
"formula_full": "Li4 Fe2 Ni3 O10",
"formula_reduced": "Li4Fe2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -69.57726915,
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"updated_at": "2021-11-28T01:35:29.832000Z",
"spacegroup": 2
},
{
"id": "mp-558998",
"created_at": "2022-09-04T14:42:05.182767Z",
"structure_string": "K8 Cu4 Si16 O40\n1.0\n8.376632 0.000000 0.000000\n0.000000 11.202409 0.000000\n0.000000 4.096308 10.666791\nK Cu Si O\n8 4 16 40\ndirect\n0.250000 0.582613 0.913795 K\n0.750000 0.941649 0.442780 K\n0.750000 0.022902 0.044634 K\n0.250000 0.977098 0.955366 K\n0.750000 0.417387 0.086205 K\n0.250000 0.466411 0.529220 K\n0.250000 0.058351 0.557220 K\n0.750000 0.533589 0.470780 K\n0.497378 0.211392 0.712525 Cu\n0.502622 0.788608 0.287475 Cu\n0.002622 0.211392 0.712525 Cu\n0.997378 0.788608 0.287475 Cu\n0.934336 0.484614 0.750626 Si\n0.443147 0.096346 0.238960 Si\n0.440597 0.750923 0.589420 Si\n0.565664 0.484614 0.750626 Si\n0.559403 0.249077 0.410580 Si\n0.940787 0.728585 0.036270 Si\n0.559213 0.728585 0.036270 Si\n0.059213 0.271415 0.963730 Si\n0.065664 0.515386 0.249374 Si\n0.940597 0.249077 0.410580 Si\n0.943147 0.903654 0.761040 Si\n0.434336 0.515386 0.249374 Si\n0.059403 0.750923 0.589420 Si\n0.440787 0.271415 0.963730 Si\n0.056853 0.096346 0.238960 Si\n0.556853 0.903654 0.761040 Si\n0.998232 0.216832 0.111183 O\n0.001768 0.783168 0.888817 O\n0.458982 0.029816 0.748121 O\n0.053328 0.610744 0.706709 O\n0.250000 0.079150 0.229414 O\n0.532899 0.748823 0.468360 O\n0.967101 0.748823 0.468360 O\n0.979169 0.858145 0.640949 O\n0.501768 0.216832 0.111183 O\n0.041018 0.029816 0.748121 O\n0.032899 0.251177 0.531640 O\n0.014623 0.174310 0.894679 O\n0.946672 0.389256 0.293291 O\n0.970396 0.394945 0.671934 O\n0.529604 0.394945 0.671934 O\n0.531389 0.412646 0.903257 O\n0.750000 0.691963 0.038507 O\n0.470396 0.605055 0.328066 O\n0.029604 0.605055 0.328066 O\n0.020831 0.141855 0.359051 O\n0.250000 0.460299 0.264707 O\n0.520831 0.858145 0.640949 O\n0.541018 0.970184 0.251879 O\n0.446672 0.610744 0.706709 O\n0.467101 0.251177 0.531640 O\n0.968611 0.412646 0.903257 O\n0.985377 0.825690 0.105321 O\n0.750000 0.920850 0.770586 O\n0.250000 0.789531 0.567237 O\n0.468611 0.587354 0.096743 O\n0.750000 0.539701 0.735293 O\n0.498232 0.783168 0.888817 O\n0.958982 0.970184 0.251879 O\n0.485377 0.174310 0.894679 O\n0.514623 0.825690 0.105321 O\n0.250000 0.308037 0.961493 O\n0.479169 0.141855 0.359051 O\n0.553328 0.389256 0.293291 O\n0.031389 0.587354 0.096743 O\n0.750000 0.210469 0.432763 O\n",
"nsites": 68,
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],
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"density": 2.7477500726160606,
"density_atomic": 0.06793510729057556,
"volume": 1000.9552161174469,
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"formula_full": "K8 Cu4 Si16 O40",
"formula_reduced": "K2Cu(Si2O5)2",
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"updated_at": "2021-11-28T01:35:40.875000Z",
"spacegroup": 11
},
{
"id": "mp-1218739",
"created_at": "2022-09-04T14:42:04.799076Z",
"structure_string": "Sr2 Nb1 Ga1 O6\n1.0\n0.000000 4.000204 4.000204\n4.000204 0.000000 4.000204\n4.000204 4.000204 0.000000\nSr Nb Ga O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.749216 0.250784 0.250784 O\n0.250784 0.749216 0.749216 O\n0.250784 0.250784 0.749216 O\n0.749216 0.749216 0.250784 O\n0.250784 0.749216 0.250784 O\n0.749216 0.250784 0.749216 O\n",
"nsites": 10,
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"elements": [
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"Ga",
"O"
],
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"volume": 128.019584998801,
"volume_molar": 7.709519608995641,
"formula_full": "Sr2 Nb1 Ga1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -76.73891677,
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{
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{
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{
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"structure_string": "Li12 Mn8 V12 O48\n1.0\n9.196894 0.000000 0.000000\n0.000000 8.826421 0.000000\n0.000000 8.216287 12.649940\nLi Mn V O\n12 8 12 48\ndirect\n0.910461 0.377487 0.696725 Li\n0.487553 0.716780 0.342255 Li\n0.223595 0.998059 0.180355 Li\n0.723595 0.001941 0.319645 Li\n0.410461 0.622513 0.803275 Li\n0.987553 0.283220 0.157745 Li\n0.012447 0.716780 0.842255 Li\n0.589539 0.377487 0.196725 Li\n0.276405 0.998059 0.680355 Li\n0.776405 0.001941 0.819645 Li\n0.512447 0.283220 0.657745 Li\n0.089539 0.622513 0.303275 Li\n0.972240 0.354487 0.893918 Mn\n0.472240 0.645513 0.606082 Mn\n0.033252 0.871285 0.382163 Mn\n0.533252 0.128715 0.117837 Mn\n0.466748 0.871285 0.882163 Mn\n0.966748 0.128715 0.617837 Mn\n0.527760 0.354487 0.393918 Mn\n0.027760 0.645513 0.106082 Mn\n0.750138 0.554584 0.489308 V\n0.622075 0.261284 0.857286 V\n0.885575 0.964468 0.147760 V\n0.122075 0.738716 0.642714 V\n0.385575 0.035532 0.352240 V\n0.250138 0.445416 0.010692 V\n0.749862 0.554584 0.989308 V\n0.614425 0.964468 0.647760 V\n0.877925 0.261284 0.357286 V\n0.114425 0.035532 0.852240 V\n0.377925 0.738716 0.142714 V\n0.249862 0.445416 0.510692 V\n0.123936 0.610248 0.441254 O\n0.103751 0.167085 0.904196 O\n0.345467 0.462199 0.606423 O\n0.417917 0.870836 0.194186 O\n0.630378 0.517714 0.590061 O\n0.814941 0.282487 0.840273 O\n0.581026 0.148198 0.990116 O\n0.012982 0.870599 0.253644 O\n0.712338 0.981226 0.190804 O\n0.829953 0.768990 0.426920 O\n0.531065 0.462019 0.785425 O\n0.031065 0.537981 0.714575 O\n0.947782 0.182697 0.064281 O\n0.447782 0.817303 0.435719 O\n0.329953 0.231010 0.073080 O\n0.212338 0.018774 0.309196 O\n0.081026 0.851802 0.509884 O\n0.512982 0.129401 0.246356 O\n0.314941 0.717513 0.659727 O\n0.130378 0.482286 0.909939 O\n0.845467 0.537801 0.893577 O\n0.603751 0.832915 0.595804 O\n0.917917 0.129164 0.305814 O\n0.623936 0.389752 0.058746 O\n0.376064 0.610248 0.941254 O\n0.082083 0.870836 0.694186 O\n0.396249 0.167085 0.404196 O\n0.154533 0.462199 0.106423 O\n0.869622 0.517714 0.090061 O\n0.685059 0.282487 0.340273 O\n0.487018 0.870599 0.753644 O\n0.918974 0.148198 0.490116 O\n0.787662 0.981226 0.690804 O\n0.670047 0.768990 0.926920 O\n0.552218 0.182697 0.564281 O\n0.052218 0.817303 0.935719 O\n0.968935 0.462019 0.285425 O\n0.468935 0.537981 0.214575 O\n0.170047 0.231010 0.573080 O\n0.287662 0.018774 0.809196 O\n0.987018 0.129401 0.746356 O\n0.418974 0.851802 0.009884 O\n0.185059 0.717513 0.159727 O\n0.369622 0.482286 0.409939 O\n0.582083 0.129164 0.805814 O\n0.654533 0.537801 0.393577 O\n0.896249 0.832915 0.095804 O\n0.876064 0.389752 0.558746 O\n",
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{
"id": "mp-1175432",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.887157 0.000000 0.000000\n-0.322532 5.886739 0.000000\n-0.128184 -0.109775 8.090316\nLi Mn Co O\n9 2 5 16\ndirect\n0.254780 0.754153 0.741915 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.255223 0.246441 0.743278 Li\n0.745220 0.245847 0.258085 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.744777 0.753559 0.256722 Li\n0.500000 0.000000 0.500000 Li\n0.744836 0.756347 0.746804 Mn\n0.255164 0.243653 0.253196 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.744798 0.253915 0.746402 Co\n0.255202 0.746085 0.253598 Co\n0.000000 0.500000 0.000000 Co\n0.996421 0.984486 0.759047 O\n0.744004 0.739266 0.512782 O\n0.234008 0.735400 0.015383 O\n0.968113 0.513344 0.761100 O\n0.498303 0.477727 0.259461 O\n0.238016 0.235320 0.007711 O\n0.727294 0.270098 0.518432 O\n0.466446 0.006597 0.248434 O\n0.501697 0.522273 0.740539 O\n0.255996 0.260734 0.487218 O\n0.765992 0.264600 0.984617 O\n0.533554 0.993403 0.751566 O\n0.003579 0.015514 0.240953 O\n0.761984 0.764680 0.992289 O\n0.272706 0.729902 0.481568 O\n0.031887 0.486656 0.238900 O\n",
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}