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{
"id": "jvasp-23192",
"created_at": "2022-09-04T14:37:49.144277Z",
"updated_at": "2022-09-04T14:37:49.144298Z",
"structure_string": "Ho6 Mn6 O18\n1.0\n2.922899 -5.062611 0.000000\n2.922899 5.062611 -0.000000\n0.000000 -0.000000 11.904333\nHo Mn O\n6 6 18\ndirect\n0.333333 0.666667 0.771611 Ho\n0.666667 0.333333 0.271611 Ho\n0.333333 0.666667 0.271611 Ho\n0.666667 0.333333 0.771611 Ho\n0.000000 0.000000 0.218864 Ho\n0.000000 0.000000 0.718864 Ho\n0.336198 0.000000 0.000808 Mn\n0.000000 0.663802 0.500807 Mn\n0.336198 0.336198 0.500807 Mn\n0.000000 0.336198 0.000808 Mn\n0.663802 0.000000 0.500807 Mn\n0.663802 0.663802 0.000808 Mn\n0.632754 0.632754 0.160578 O\n0.701697 0.701697 0.840053 O\n0.298303 0.298303 0.340053 O\n0.000000 0.701697 0.340053 O\n0.298303 0.000000 0.840053 O\n0.632754 0.000000 0.660578 O\n0.000000 0.367246 0.160578 O\n0.367246 0.367246 0.660578 O\n0.333333 0.666667 0.485230 O\n0.367246 0.000000 0.160578 O\n0.000000 0.000000 0.520137 O\n0.000000 0.000000 0.020137 O\n0.666667 0.333333 0.985230 O\n0.000000 0.298303 0.840053 O\n0.666667 0.333333 0.485230 O\n0.333333 0.666667 0.985230 O\n0.000000 0.632754 0.660578 O\n0.701697 0.000000 0.340053 O\n",
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{
"id": "jvasp-22833",
"created_at": "2022-09-04T14:37:34.294527Z",
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"structure_string": "Rb4 Ti2 Si6 O18\n1.0\n3.465199 -6.001901 -0.000000\n3.465199 6.001901 0.000000\n0.000000 0.000000 10.084069\nRb Ti Si O\n4 2 6 18\ndirect\n0.666667 0.333333 0.558456 Rb\n0.333333 0.666667 0.058456 Rb\n0.333333 0.666667 0.441544 Rb\n0.666667 0.333333 0.941544 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.134291 0.757248 0.750000 Si\n0.757248 0.622957 0.250000 Si\n0.377043 0.134291 0.250000 Si\n0.242752 0.377043 0.750000 Si\n0.865709 0.242752 0.250000 Si\n0.622957 0.865709 0.750000 Si\n0.245385 0.030081 0.387293 O\n0.506515 0.589617 0.750000 O\n0.493485 0.410383 0.250000 O\n0.916897 0.506515 0.250000 O\n0.410383 0.916897 0.750000 O\n0.030082 0.784697 0.887293 O\n0.784697 0.754616 0.387293 O\n0.754616 0.969919 0.887293 O\n0.245385 0.030081 0.112707 O\n0.969919 0.215303 0.387293 O\n0.969919 0.215303 0.112707 O\n0.215303 0.245385 0.612707 O\n0.754616 0.969919 0.612707 O\n0.083103 0.493485 0.750000 O\n0.784697 0.754616 0.112707 O\n0.030082 0.784697 0.612707 O\n0.215303 0.245385 0.887293 O\n0.589617 0.083104 0.250000 O\n",
"nsites": 30,
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],
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"density_atomic": 0.07152180107962182,
"volume": 419.4525242254796,
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"formula_full": "Rb4 Ti2 Si6 O18",
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"formula_anonymous": "AB2C3D9",
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{
"id": "jvasp-22990",
"created_at": "2022-09-04T14:37:33.819075Z",
"updated_at": "2022-09-04T14:37:33.819102Z",
"structure_string": "Mg8 Nb4 O18\n1.0\n2.603262 -4.508982 -0.000000\n2.603262 4.508982 -0.000000\n-0.000000 -0.000000 14.139202\nMg Nb O\n8 4 18\ndirect\n0.333333 0.666667 0.516459 Mg\n0.666667 0.333333 0.983541 Mg\n0.666667 0.333333 0.483541 Mg\n0.333333 0.666667 0.016459 Mg\n0.333333 0.666667 0.308167 Mg\n0.666667 0.333333 0.191833 Mg\n0.666667 0.333333 0.691832 Mg\n0.333333 0.666667 0.808167 Mg\n0.000000 0.000000 0.858323 Nb\n0.000000 0.000000 0.641677 Nb\n0.000000 0.000000 0.141677 Nb\n0.000000 0.000000 0.358323 Nb\n0.708533 0.708533 0.750000 O\n-0.000000 0.708533 0.250000 O\n0.708533 -0.000000 0.250000 O\n0.291466 0.291466 0.250000 O\n0.320984 0.971476 0.415849 O\n0.028523 0.349509 0.415849 O\n0.650490 0.679015 0.415849 O\n0.971476 0.320984 0.084151 O\n0.028523 0.679015 0.915849 O\n0.679015 0.650490 0.084151 O\n0.679015 0.028523 0.584151 O\n0.971476 0.650490 0.584151 O\n0.349509 0.320985 0.584151 O\n0.291466 -0.000000 0.750000 O\n0.650490 0.971476 0.915849 O\n0.320985 0.349509 0.915849 O\n0.349509 0.028523 0.084151 O\n-0.000000 0.291466 0.750000 O\n",
"nsites": 30,
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{
"id": "jvasp-22977",
"created_at": "2022-09-04T14:37:33.415841Z",
"updated_at": "2022-09-04T14:37:33.415860Z",
"structure_string": "K4 Hg6 Ge4 S16\n1.0\n6.416210 -0.086616 -0.000000\n-0.990436 6.339896 0.000000\n-0.000000 -0.000000 19.368478\nK Hg Ge S\n4 6 4 16\ndirect\n0.049300 0.635212 0.618465 K\n0.635211 0.049300 0.381535 K\n0.549300 0.135211 0.881535 K\n0.135211 0.549301 0.118465 K\n0.486555 0.486556 0.500000 Hg\n0.117254 0.199701 0.743780 Hg\n0.199701 0.117254 0.256220 Hg\n0.617253 0.699701 0.756220 Hg\n0.699700 0.617254 0.243780 Hg\n0.986555 0.986556 0.000000 Hg\n0.554031 0.124109 0.632729 Ge\n0.124109 0.554032 0.367271 Ge\n0.054031 0.624109 0.867271 Ge\n0.624109 0.054031 0.132729 Ge\n0.276028 0.696170 0.272943 S\n0.780846 0.593889 0.367952 S\n0.776028 0.196169 0.227057 S\n0.722643 0.253994 0.534442 S\n0.253994 0.722644 0.465558 S\n0.222643 0.753995 0.965558 S\n0.753994 0.222643 0.034442 S\n0.212011 0.164957 0.621617 S\n0.164957 0.212011 0.378383 S\n0.712010 0.664957 0.878383 S\n0.664957 0.712011 0.121617 S\n0.093889 0.280846 0.867952 S\n0.280846 0.093889 0.132049 S\n0.593889 0.780846 0.632049 S\n0.196169 0.776029 0.772944 S\n0.696169 0.276028 0.727057 S\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.569548914514871,
"density_atomic": 0.038157676687037054,
"volume": 786.2113892849146,
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"formula_full": "K4 Hg6 Ge4 S16",
"formula_reduced": "K2Hg3(GeS4)2",
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},
{
"id": "jvasp-23927",
"created_at": "2022-09-04T14:37:42.505522Z",
"updated_at": "2022-09-04T14:37:42.505534Z",
"structure_string": "Ga8 Bi4 O18\n1.0\n5.980379 0.000000 0.000000\n0.000000 7.963963 0.000000\n0.000000 -0.000000 8.435411\nGa Bi O\n8 4 18\ndirect\n0.500000 0.148006 0.664763 Ga\n0.500000 0.851994 0.335237 Ga\n0.500000 0.648006 0.835237 Ga\n0.500000 0.351994 0.164763 Ga\n0.257514 0.500000 0.500000 Ga\n0.742486 0.000000 0.000000 Ga\n0.742486 0.500000 0.500000 Ga\n0.257514 0.000000 0.000000 Ga\n0.000000 0.170121 0.328428 Bi\n0.000000 0.829879 0.671572 Bi\n0.000000 0.670121 0.171572 Bi\n0.000000 0.329879 0.828428 Bi\n0.000000 0.349052 0.565764 O\n0.000000 0.650947 0.434236 O\n0.000000 0.849052 0.934236 O\n0.000000 0.150948 0.065764 O\n0.500000 0.632090 0.407506 O\n0.500000 0.367909 0.592494 O\n0.241505 0.372840 0.291396 O\n0.241505 0.627159 0.708604 O\n0.241505 0.872840 0.208604 O\n0.758496 0.127160 0.791396 O\n0.758496 0.627159 0.708604 O\n0.758496 0.372840 0.291396 O\n0.241505 0.127160 0.791396 O\n0.500000 0.132090 0.092494 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.758496 0.872840 0.208604 O\n0.500000 0.867909 0.907506 O\n",
"nsites": 30,
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"formula_full": "Ga8 Bi4 O18",
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},
{
"id": "jvasp-23225",
"created_at": "2022-09-04T14:37:41.387776Z",
"updated_at": "2022-09-04T14:37:41.387800Z",
"structure_string": "Y6 Mn6 O18\n1.0\n2.934808 -5.083236 -0.000000\n2.934808 5.083236 -0.000000\n0.000000 -0.000000 11.926896\nY Mn O\n6 6 18\ndirect\n0.666668 0.333333 0.231203 Y\n0.333333 0.666668 0.731203 Y\n0.666668 0.333333 0.731203 Y\n0.333333 0.666668 0.231203 Y\n0.000000 0.000000 0.782938 Y\n0.000000 0.000000 0.282938 Y\n0.336536 -0.000000 0.001411 Mn\n0.336536 0.336536 0.501411 Mn\n-0.000000 0.663465 0.501411 Mn\n0.663465 0.663465 0.001411 Mn\n0.663465 -0.000000 0.501411 Mn\n-0.000000 0.336536 0.001411 Mn\n-0.000000 0.366301 0.841896 O\n-0.000000 0.299468 0.161715 O\n-0.000000 0.700533 0.661715 O\n0.299468 0.299468 0.661715 O\n0.299468 -0.000000 0.161715 O\n0.633699 -0.000000 0.341896 O\n0.633699 0.633699 0.841896 O\n-0.000000 0.633699 0.341896 O\n0.666668 0.333333 0.515997 O\n0.366301 -0.000000 0.841896 O\n0.000000 0.000000 0.482600 O\n0.000000 0.000000 0.982600 O\n0.333333 0.666668 0.015997 O\n0.700533 0.700533 0.161715 O\n0.333333 0.666668 0.515997 O\n0.666668 0.333333 0.015997 O\n0.366301 0.366301 0.341896 O\n0.700533 -0.000000 0.661715 O\n",
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"density_atomic": 0.08430316103991133,
"volume": 355.8585423125144,
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"formula_full": "Y6 Mn6 O18",
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},
{
"id": "jvasp-25599",
"created_at": "2022-09-04T14:38:18.976590Z",
"updated_at": "2022-09-04T14:38:18.976603Z",
"structure_string": "Cd2 Au4 F24\n1.0\n6.836310 0.115850 -2.466632\n-2.281453 6.722074 -1.562537\n-0.276287 -0.376261 9.440600\nCd Au F\n2 4 24\ndirect\n0.485290 0.235290 0.250000 Cd\n0.514710 0.764710 0.750000 Cd\n0.394431 0.246939 0.646926 Au\n0.899988 0.252495 0.146926 Au\n0.605569 0.753061 0.353074 Au\n0.100012 0.747504 0.853074 Au\n0.750245 0.576517 0.431387 F\n0.816537 0.212221 0.316198 F\n0.354869 0.681141 0.931387 F\n0.396023 0.500339 0.183802 F\n0.945784 0.472182 0.720299 F\n0.603977 0.499660 0.816198 F\n0.054216 0.527818 0.279701 F\n0.251883 0.225485 0.779701 F\n0.026754 0.714009 0.022616 F\n0.748117 0.774515 0.220299 F\n0.734235 0.969372 0.012949 F\n0.183463 0.787779 0.683802 F\n0.265765 0.030627 -0.012949 F\n0.558946 0.087027 0.736403 F\n0.441053 0.912972 0.263597 F\n0.645131 0.318859 0.068613 F\n0.249754 0.423482 0.568613 F\n-0.026754 0.285991 0.977383 F\n0.191393 0.004138 0.477384 F\n0.543576 0.278714 0.512949 F\n0.149375 0.177456 0.236403 F\n0.850624 0.822543 0.763597 F\n0.456424 0.721285 0.487051 F\n0.808608 -0.004138 0.522617 F\n",
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"volume": 425.662563354192,
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},
{
"id": "jvasp-22894",
"created_at": "2022-09-04T14:38:19.543485Z",
"updated_at": "2022-09-04T14:38:19.543495Z",
"structure_string": "Rb4 Si6 Sn2 O18\n1.0\n3.517550 -6.092576 -0.000000\n3.517550 6.092576 -0.000000\n-0.000000 0.000000 10.177131\nRb Si Sn O\n4 6 2 18\ndirect\n0.333333 0.666667 0.940538 Rb\n0.666667 0.333333 0.440538 Rb\n0.333333 0.666667 0.559462 Rb\n0.666667 0.333333 0.059462 Rb\n0.134370 0.751749 0.250000 Si\n0.248251 0.382622 0.250000 Si\n0.382622 0.134370 0.750000 Si\n0.865630 0.248251 0.750000 Si\n0.617378 0.865629 0.250000 Si\n0.751749 0.617378 0.750000 Si\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.227447 0.255296 0.386181 O\n0.912473 0.506710 0.750000 O\n0.087527 0.493289 0.250000 O\n0.405762 0.912473 0.250000 O\n0.493289 0.405763 0.750000 O\n0.255296 0.027849 0.886181 O\n0.027849 0.772553 0.386181 O\n0.772553 0.744704 0.886181 O\n0.227447 0.255296 0.113819 O\n0.744704 0.972151 0.386181 O\n0.744704 0.972151 0.113819 O\n0.972151 0.227446 0.613819 O\n0.772553 0.744704 0.613819 O\n0.594238 0.087527 0.750000 O\n0.027849 0.772553 0.113819 O\n0.255296 0.027849 0.613819 O\n0.972151 0.227446 0.886181 O\n0.506711 0.594237 0.250000 O\n",
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],
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"formula_full": "Rb4 Si6 Sn2 O18",
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},
{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
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{
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"created_at": "2022-09-04T14:38:07.622715Z",
"updated_at": "2022-09-04T14:38:07.622746Z",
"structure_string": "Ni6 P24\n1.0\n4.840958 0.000000 0.009935\n0.000000 14.156597 0.000000\n-1.448458 0.000000 6.926654\nNi P\n6 24\ndirect\n-0.000000 0.500000 0.500000 Ni\n0.144155 0.329725 0.878050 Ni\n0.000000 0.000000 0.000000 Ni\n0.144156 0.170275 0.378051 Ni\n0.855844 0.829726 0.621949 Ni\n0.855845 0.670275 0.121950 Ni\n0.504580 0.283613 0.452639 P\n0.640761 0.892664 0.864342 P\n0.747210 0.115424 0.791312 P\n0.495420 0.783613 0.047361 P\n0.789270 0.448643 0.746229 P\n0.640762 0.607336 0.364342 P\n0.623003 0.554585 0.927758 P\n0.747210 0.384576 0.291312 P\n0.789270 0.051357 0.246229 P\n0.623003 0.945415 0.427758 P\n0.376997 0.445415 0.072242 P\n0.252790 0.884576 0.208688 P\n0.359239 0.107336 0.135658 P\n0.925329 0.227647 0.622915 P\n0.504580 0.216387 0.952639 P\n0.376997 0.054585 0.572242 P\n0.359238 0.392664 0.635658 P\n0.210730 0.551357 0.253771 P\n0.252790 0.615425 0.708688 P\n0.210730 0.948643 0.753771 P\n0.074671 0.772353 0.377085 P\n0.074671 0.727647 0.877085 P\n0.495420 0.716387 0.547361 P\n0.925329 0.272353 0.122915 P\n",
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"elements": [
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"chemical_system": "Ni-P",
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"formula_full": "Ni6 P24",
"formula_reduced": "NiP4",
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{
"id": "jvasp-31907",
"created_at": "2022-09-04T14:38:06.948513Z",
"updated_at": "2022-09-04T14:38:06.948538Z",
"structure_string": "Os2 Se4 Cl24\n1.0\n8.036220 0.023061 -2.712342\n-1.716603 7.850773 -2.712342\n-0.019690 -0.024533 12.049259\nOs Se Cl\n2 4 24\ndirect\n0.665006 0.665006 0.330011 Os\n0.415006 0.915006 0.830011 Os\n0.477798 0.036244 0.497417 Se\n0.786244 0.727797 0.997417 Se\n0.211173 0.269619 0.997417 Se\n0.019619 0.461173 0.497417 Se\n0.039725 0.861221 0.151482 Cl\n0.626552 0.788868 0.177843 Cl\n0.937551 0.627681 0.329960 Cl\n0.212820 0.028779 0.489653 Cl\n0.377681 0.187551 0.829960 Cl\n0.301724 0.951841 0.988672 Cl\n0.611221 0.289725 0.651482 Cl\n0.138976 0.801291 0.677843 Cl\n0.964962 0.136614 0.837189 Cl\n0.786830 0.936947 0.488672 Cl\n0.686947 0.036830 0.988672 Cl\n0.886614 0.214962 0.337189 Cl\n0.276833 0.460875 0.489653 Cl\n0.210876 0.526833 0.989653 Cl\n0.452279 0.642409 0.829961 Cl\n0.111757 0.290261 0.151482 Cl\n0.551291 0.388975 0.177843 Cl\n0.701842 0.551724 0.488672 Cl\n0.450574 0.122227 0.337189 Cl\n0.538868 0.876552 0.677843 Cl\n0.778779 0.462820 0.989653 Cl\n0.872227 0.700574 0.837189 Cl\n0.392409 0.702279 0.329960 Cl\n0.040261 0.361757 0.651482 Cl\n",
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],
"chemical_system": "Cl-Os-Se",
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"density_atomic": 0.0394942515862718,
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"formula_full": "Os2 Se4 Cl24",
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"formula_anonymous": "AB2C12",
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{
"id": "jvasp-88529",
"created_at": "2022-09-04T14:38:06.959814Z",
"updated_at": "2022-09-04T14:38:06.959844Z",
"structure_string": "Cr4 Hg4 H4 O18\n1.0\n5.148457 2.604528 -3.110551\n-5.148457 2.604528 3.110551\n-0.033731 0.000000 14.882498\nCr Hg H O\n4 4 4 18\ndirect\n0.758226 0.357150 0.599084 Cr\n0.357150 0.758226 0.900917 Cr\n0.241774 0.642850 0.400917 Cr\n0.642850 0.241774 0.099083 Cr\n0.968861 0.972572 0.624776 Hg\n0.972572 0.968861 0.875224 Hg\n0.031140 0.027429 0.375224 Hg\n0.027429 0.031139 0.124776 Hg\n0.591967 0.443190 0.290752 H\n0.443190 0.591967 0.209248 H\n0.408034 0.556810 0.709248 H\n0.556810 0.408034 0.790752 H\n0.729672 0.426678 0.986790 O\n0.426678 0.729672 0.513210 O\n0.270329 0.573323 0.013210 O\n0.573323 0.270329 0.486790 O\n0.274690 0.030876 0.074522 O\n0.030876 0.274690 0.425478 O\n0.725311 0.969125 0.925478 O\n0.969125 0.725310 0.574522 O\n0.017892 0.750228 0.336197 O\n0.457391 0.792197 0.329815 O\n0.207804 0.542610 0.829815 O\n0.542610 0.207804 0.670185 O\n0.750228 0.017892 0.163803 O\n0.599024 0.599024 0.750000 O\n0.249773 0.982108 0.836198 O\n0.982109 0.249773 0.663803 O\n0.792197 0.457391 0.170185 O\n0.400977 0.400976 0.250000 O\n",
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],
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"formula_full": "Cr4 Hg4 H4 O18",
"formula_reduced": "Cr2Hg2H2O9",
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]
}