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{
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"results": [
{
"id": "mp-725933",
"created_at": "2022-09-04T14:39:06.065088Z",
"structure_string": "Rb6 Se6 O24\n1.0\n4.695600 0.000000 0.000000\n-0.298810 7.743466 0.000000\n-0.786739 -1.076437 19.707713\nRb Se O\n6 6 24\ndirect\n0.689333 0.823910 0.092630 Rb\n0.310667 0.176090 0.907370 Rb\n0.300945 0.261427 0.251888 Rb\n0.699055 0.738573 0.748112 Rb\n0.867121 0.821026 0.410510 Rb\n0.132879 0.178974 0.589490 Rb\n0.837317 0.324560 0.090272 Se\n0.162683 0.675440 0.909728 Se\n0.298751 0.757412 0.251856 Se\n0.701249 0.242588 0.748144 Se\n0.745315 0.321657 0.422245 Se\n0.254685 0.678343 0.577755 Se\n0.745132 0.200383 0.152755 O\n0.254868 0.799617 0.847245 O\n0.925395 0.205423 0.022493 O\n0.074605 0.794577 0.977507 O\n0.110820 0.463065 0.119746 O\n0.889180 0.536935 0.880254 O\n0.564982 0.452164 0.066933 O\n0.435018 0.547836 0.933067 O\n0.419759 0.887522 0.317460 O\n0.580241 0.112478 0.682540 O\n0.188841 0.873130 0.188109 O\n0.811159 0.126870 0.811891 O\n0.036170 0.622990 0.278664 O\n0.963830 0.377010 0.721336 O\n0.558281 0.624983 0.224636 O\n0.441719 0.375017 0.775364 O\n0.537545 0.467521 0.391746 O\n0.462455 0.532479 0.608254 O\n0.925511 0.213506 0.365822 O\n0.074489 0.786494 0.634178 O\n0.054775 0.462172 0.469006 O\n0.945225 0.537828 0.530994 O\n0.622776 0.200355 0.481906 O\n0.377224 0.799645 0.518094 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "O-Rb-Se",
"density": 3.1760111841358127,
"density_atomic": 0.050238860685746366,
"volume": 716.5767596758782,
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"formula_full": "Rb6 Se6 O24",
"formula_reduced": "RbSeO4",
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"energy": -180.30693755,
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"updated_at": "2021-11-28T01:34:30.459000Z",
"spacegroup": 2
},
{
"id": "mp-1978268",
"created_at": "2022-09-04T14:39:06.060699Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087376223837956,
"density_atomic": 0.11204324037049754,
"volume": 428.40603182554,
"volume_molar": 5.374836304346753,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -314.44435319,
"energy_per_atom": -6.550924024791667,
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"energy_uncorrected": -281.45635319,
"band_gap": 0.3621000000000003,
"is_gap_direct": true,
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"total_magnetization": 12.0016207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.291000Z",
"spacegroup": 2
},
{
"id": "mp-1247603",
"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9456127968295296,
"density_atomic": 0.07633472841751171,
"volume": 471.6071013326793,
"volume_molar": 7.889123187891608,
"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -279.27768099,
"energy_per_atom": -7.757713360833334,
"energy_above_hull": null,
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"energy_uncorrected": -253.86168099,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.558000Z",
"spacegroup": 8
},
{
"id": "mp-1180514",
"created_at": "2022-09-04T14:39:06.058183Z",
"structure_string": "Li1 Ti1 S2 O2\n1.0\n1.783610 2.927295 0.000000\n-1.783610 2.927295 0.000000\n0.000000 0.736980 9.601308\nLi Ti S O\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.681950 0.681950 0.854176 S\n0.318050 0.318050 0.145824 S\n0.580189 0.580189 0.443878 O\n0.419811 0.419811 0.556122 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti",
"density": 2.4998701390821267,
"density_atomic": 0.059844530417270864,
"volume": 100.25978912633303,
"volume_molar": 10.06297604477825,
"formula_full": "Li1 Ti1 S2 O2",
"formula_reduced": "LiTi(SO)2",
"formula_anonymous": "ABC2D2",
"energy": -35.434940270000006,
"energy_per_atom": -5.905823378333334,
"energy_above_hull": null,
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"energy_uncorrected": -34.10694027,
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"updated_at": "2021-11-28T01:34:25.792000Z",
"spacegroup": 12
},
{
"id": "mp-1074455",
"created_at": "2022-09-04T14:39:06.054452Z",
"structure_string": "Mg8 Si6\n1.0\n4.849521 0.000000 0.000000\n-1.208814 7.404853 0.000000\n-1.306712 -1.101817 8.134447\nMg Si\n8 6\ndirect\n0.669346 0.473896 0.851508 Mg\n0.775440 0.031301 0.982681 Mg\n0.792356 0.024294 0.600714 Mg\n0.219026 0.022514 0.373118 Mg\n0.568963 0.742934 0.241714 Mg\n0.082254 0.417148 0.550382 Mg\n0.043641 0.420902 0.164744 Mg\n0.194795 0.742869 0.802756 Mg\n0.348279 0.080238 0.730722 Si\n0.137055 0.309910 0.856225 Si\n0.733044 0.156189 0.301078 Si\n0.638825 0.654560 0.584847 Si\n0.021700 0.758132 0.096549 Si\n0.525247 0.415102 0.363071 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.063270497730818,
"density_atomic": 0.047927493407184496,
"volume": 292.10791144569544,
"volume_molar": 12.565106855968521,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.15958948,
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"updated_at": "2021-11-28T01:34:25.794000Z",
"spacegroup": 1
},
{
"id": "mp-1077017",
"created_at": "2022-09-04T14:39:06.050518Z",
"structure_string": "Hf2 V4\n1.0\n-2.625408 2.625408 3.565635\n2.625408 -2.625408 3.565635\n2.625408 2.625408 -3.565635\nHf V\n2 4\ndirect\n0.500000 0.500000 0.000000 Hf\n0.250000 0.750000 0.500000 Hf\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hf-V",
"density": 9.47163160017764,
"density_atomic": 0.06103244471776393,
"volume": 98.30836742237948,
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"formula_full": "Hf2 V4",
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"energy": -56.04737833,
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"updated_at": "2021-11-28T01:34:25.714000Z",
"spacegroup": 141
},
{
"id": "mp-1349240",
"created_at": "2022-09-04T14:39:06.046774Z",
"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n-5.557385 0.000000 0.000000\n2.779578 4.843774 0.000000\n-0.069573 -3.085289 -22.839976\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.609866 0.940228 0.154084 Sr\n0.200912 0.652321 0.045484 La\n0.401411 0.551926 0.348562 La\n0.036310 0.224760 0.256007 La\n0.198060 0.156748 0.551570 La\n0.801830 0.844134 0.446953 La\n0.996661 0.757142 0.750798 La\n0.600985 0.445216 0.647435 La\n0.786946 0.361585 0.948976 La\n0.400024 0.046428 0.847826 La\n0.267102 0.619226 0.202825 Mg\n0.934629 0.283316 0.094853 Ga\n0.702099 0.899613 0.298580 Ga\n0.500431 0.499656 0.499522 Ga\n0.099760 0.199473 0.401854 Ga\n0.299675 0.100729 0.699687 Ga\n0.899258 0.800593 0.599377 Ga\n0.099823 0.700356 0.899086 Ga\n0.698744 0.400719 0.799160 Ga\n0.503646 0.995687 0.000984 Ga\n0.664803 0.681542 0.066217 O\n0.651681 0.215445 0.046246 O\n0.494104 0.290762 0.262863 O\n0.487242 0.789179 0.241738 O\n0.155058 0.218113 0.034031 O\n0.424590 0.992677 0.355609 O\n0.103452 0.393416 0.159070 O\n0.287084 0.900620 0.467343 O\n0.107124 0.904807 0.131090 O\n0.266865 0.412174 0.441231 O\n0.978890 0.826085 0.249755 O\n0.238251 0.584707 0.559471 O\n0.931806 0.991135 0.362174 O\n0.083782 0.499854 0.666935 O\n0.921779 0.499388 0.336413 O\n0.062948 0.013613 0.641528 O\n0.762397 0.419416 0.441721 O\n0.038182 0.185696 0.759799 O\n0.737215 0.584194 0.560032 O\n0.881324 0.099620 0.866122 O\n0.718634 0.098475 0.533470 O\n0.861289 0.613187 0.842265 O\n0.563512 0.014887 0.641134 O\n0.837544 0.792056 0.960248 O\n0.537515 0.184578 0.759358 O\n0.518091 0.700176 0.733627 O\n0.362348 0.615176 0.840188 O\n0.338124 0.787091 0.956966 O\n0.326111 0.301712 0.933210 O\n",
"nsites": 49,
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"elements": [
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"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.626687012320859,
"density_atomic": 0.07969775364466879,
"volume": 614.8228495682042,
"volume_molar": 7.55622396441639,
"formula_full": "Sr1 La9 Mg1 Ga9 O29",
"formula_reduced": "SrLa9MgGa9O29",
"formula_anonymous": "ABC9D9E29",
"energy": -189.50677936,
"energy_per_atom": -3.8674852930612245,
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"energy_uncorrected": -169.58377936,
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"updated_at": "2021-11-28T01:34:30.276000Z",
"spacegroup": 1
},
{
"id": "mp-1097440",
"created_at": "2022-09-04T14:39:06.043753Z",
"structure_string": "Ca1 Sc1 Rh2\n1.0\n-4.754107 5.927602 8.382780\n4.754107 -5.927602 8.382780\n4.754107 5.927602 -8.382780\nCa Sc Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sc\n0.000000 0.270543 0.270543 Rh\n0.000000 0.729457 0.729457 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.5111101673100065,
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"volume": 944.9221901408724,
"volume_molar": 142.26136090689545,
"formula_full": "Ca1 Sc1 Rh2",
"formula_reduced": "CaScRh2",
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"energy": -16.66854802,
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"updated_at": "2021-11-28T01:34:36.584000Z",
"spacegroup": 71
},
{
"id": "mp-554784",
"created_at": "2022-09-04T14:39:06.041628Z",
"structure_string": "V4 Ni2 P4 O20\n1.0\n7.417650 0.000000 0.000000\n0.000000 6.422647 0.000000\n0.000000 0.015710 7.390297\nV Ni P O\n4 2 4 20\ndirect\n0.279290 0.745024 0.834183 V\n0.779290 0.254976 0.665817 V\n0.720710 0.254976 0.165817 V\n0.220710 0.745024 0.334183 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.621969 0.749713 0.127739 P\n0.878031 0.749713 0.627739 P\n0.121969 0.250287 0.372261 P\n0.378031 0.250287 0.872261 P\n0.004970 0.778986 0.794578 O\n0.664219 0.227239 0.390488 O\n0.745786 0.938118 0.623990 O\n0.254214 0.061882 0.376010 O\n0.754214 0.938118 0.123990 O\n0.504970 0.221014 0.705422 O\n0.995030 0.221014 0.205422 O\n0.739559 0.554052 0.146252 O\n0.009564 0.254542 0.546448 O\n0.760441 0.554052 0.646252 O\n0.490436 0.254542 0.046448 O\n0.990436 0.745458 0.453552 O\n0.335781 0.772761 0.609512 O\n0.260441 0.445948 0.853748 O\n0.835781 0.227239 0.890488 O\n0.164219 0.772761 0.109512 O\n0.509564 0.745458 0.953552 O\n0.245786 0.061882 0.876010 O\n0.495030 0.778986 0.294578 O\n0.239559 0.445948 0.353748 O\n",
"nsites": 30,
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],
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"volume": 352.0807515308878,
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"formula_full": "V4 Ni2 P4 O20",
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},
{
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{
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"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 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H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
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{
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"structure_string": "Co6 O3 F9\n1.0\n3.239253 -3.398322 0.000000\n3.239253 3.398322 0.000000\n0.000000 0.000000 9.525228\nCo O F\n6 3 9\ndirect\n0.964332 0.964332 0.000000 Co\n0.026963 0.026963 0.331395 Co\n0.026963 0.026963 0.668605 Co\n0.497633 0.497633 0.165212 Co\n0.497633 0.497633 0.834788 Co\n0.485981 0.485981 0.500000 Co\n0.303897 0.303897 0.331312 O\n0.303897 0.303897 0.668688 O\n0.688935 0.688935 0.000000 O\n0.802197 0.189561 0.165995 F\n0.802197 0.189561 0.834005 F\n0.810817 0.201959 0.500000 F\n0.276035 0.276035 0.000000 F\n0.715718 0.715718 0.664431 F\n0.715718 0.715718 0.335569 F\n0.189561 0.802197 0.165995 F\n0.189561 0.802197 0.834005 F\n0.201959 0.810817 0.500000 F\n",
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]
}