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{
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"results": [
{
"id": "mp-1190606",
"created_at": "2022-09-04T14:47:59.952294Z",
"structure_string": "Nd6 Zn4 Pd13\n1.0\n-4.854052 4.854052 4.854052\n4.854052 -4.854052 4.854052\n4.854052 4.854052 -4.854052\nNd Zn Pd\n6 4 13\ndirect\n0.697216 0.697216 0.000000 Nd\n0.302784 0.000000 0.302784 Nd\n0.000000 0.302784 0.302784 Nd\n0.302784 0.302784 0.000000 Nd\n0.697216 0.000000 0.697216 Nd\n0.000000 0.697216 0.697216 Nd\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.331082 0.331082 0.662164 Pd\n0.668918 0.000000 0.331082 Pd\n0.000000 0.668918 0.331082 Pd\n0.668918 0.331082 0.000000 Pd\n0.331082 0.662164 0.331082 Pd\n0.000000 0.331082 0.668918 Pd\n0.331082 0.668918 0.000000 Pd\n0.331082 0.000000 0.668918 Pd\n0.662164 0.331082 0.331082 Pd\n0.668918 0.668918 0.337836 Pd\n0.668918 0.337836 0.668918 Pd\n0.337836 0.668918 0.668918 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 23,
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],
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"volume": 457.4812138746872,
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"formula_full": "Nd6 Zn4 Pd13",
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"formula_anonymous": "A4B6C13",
"energy": -119.3428362,
"energy_per_atom": -5.188818965217391,
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"updated_at": "2021-11-28T01:38:28.599000Z",
"spacegroup": 229
},
{
"id": "mp-1041163",
"created_at": "2022-09-04T14:48:08.454571Z",
"structure_string": "Ho2 Zn2 Fe4 O12\n1.0\n5.210537 0.000000 0.000000\n0.000000 5.446791 0.000000\n0.000000 0.000000 7.619791\nHo Zn Fe O\n2 2 4 12\ndirect\n0.016981 0.682043 0.000000 Ho\n0.516981 0.317957 0.500000 Ho\n0.490942 0.212134 0.000000 Zn\n0.990942 0.787866 0.500000 Zn\n0.000986 0.237847 0.750034 Fe\n0.000986 0.237847 0.249966 Fe\n0.500986 0.762153 0.250034 Fe\n0.500986 0.762153 0.749966 Fe\n0.107891 0.199256 0.500000 O\n0.195324 0.945047 0.811714 O\n0.195324 0.945047 0.188286 O\n0.309249 0.438598 0.810938 O\n0.309249 0.438598 0.189062 O\n0.371897 0.713727 0.500000 O\n0.607891 0.800744 0.000000 O\n0.695324 0.054953 0.311714 O\n0.695324 0.054953 0.688286 O\n0.809249 0.561402 0.689062 O\n0.809249 0.561402 0.310938 O\n0.871897 0.286273 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Ho-O-Zn",
"density": 6.72686094967423,
"density_atomic": 0.09248339007555291,
"volume": 216.25504843260288,
"volume_molar": 6.51159170860876,
"formula_full": "Ho2 Zn2 Fe4 O12",
"formula_reduced": "HoZn(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -147.57938029,
"energy_per_atom": -7.378969014499999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:28.599000Z",
"spacegroup": 31
},
{
"id": "mp-29567",
"created_at": "2022-09-04T14:47:58.874742Z",
"structure_string": "Cu4 Se8 Br4\n1.0\n4.995030 0.000000 0.000000\n0.000000 7.886653 0.000000\n0.000000 4.958412 11.598520\nCu Se Br\n4 8 4\ndirect\n0.362550 0.181128 0.751644 Cu\n0.862550 0.818872 0.748356 Cu\n0.637450 0.818872 0.248356 Cu\n0.137450 0.181128 0.251644 Cu\n0.965078 0.689491 0.163447 Se\n0.465078 0.310509 0.336553 Se\n0.034922 0.310509 0.836553 Se\n0.534922 0.689491 0.663447 Se\n0.195094 0.587573 0.832352 Se\n0.695094 0.412427 0.667648 Se\n0.804906 0.412427 0.167648 Se\n0.304906 0.587573 0.332352 Se\n0.388749 0.087650 0.116855 Br\n0.888749 0.912350 0.383145 Br\n0.611251 0.912350 0.883145 Br\n0.111251 0.087650 0.616855 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Se",
"Br"
],
"chemical_system": "Br-Cu-Se",
"density": 4.3810246552034116,
"density_atomic": 0.03501761576239555,
"volume": 456.9128894601088,
"volume_molar": 17.19746084616935,
"formula_full": "Cu4 Se8 Br4",
"formula_reduced": "CuSe2Br",
"formula_anonymous": "ABC2",
"energy": -60.25723613,
"energy_per_atom": -3.766077258125,
"energy_above_hull": null,
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"energy_uncorrected": -54.34523613,
"band_gap": 0.8486,
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"updated_at": "2021-11-28T01:38:28.601000Z",
"spacegroup": 14
},
{
"id": "mp-781079",
"created_at": "2022-09-04T14:47:59.592868Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.089673 0.000000 0.000000\n4.512819 7.927224 0.000000\n0.242238 0.185324 10.381339\nLi Mn B O\n9 12 12 36\ndirect\n0.615064 0.609402 0.093900 Li\n0.712896 0.729409 0.319592 Li\n0.748065 0.690862 0.850659 Li\n0.941319 0.947794 0.603323 Li\n0.035637 0.078113 0.354549 Li\n0.057549 0.042612 0.821606 Li\n0.286874 0.279402 0.585542 Li\n0.365782 0.401933 0.324833 Li\n0.402947 0.380302 0.841225 Li\n0.256861 0.963228 0.119439 Mn\n0.394432 0.727160 0.865286 Mn\n0.609889 0.905929 0.615288 Mn\n0.691263 0.399258 0.375366 Mn\n0.980352 0.599957 0.116362 Mn\n0.927081 0.313165 0.621711 Mn\n0.050417 0.740769 0.366669 Mn\n0.077706 0.365093 0.879568 Mn\n0.299767 0.610522 0.612164 Mn\n0.387019 0.056912 0.361037 Mn\n0.604005 0.265733 0.119676 Mn\n0.713000 0.038636 0.867128 Mn\n0.267918 0.960119 0.620792 B\n0.383793 0.729936 0.368985 B\n0.614665 0.929954 0.111527 B\n0.726846 0.381624 0.869070 B\n0.918176 0.300301 0.138727 B\n0.965975 0.599416 0.632079 B\n0.049649 0.404316 0.375425 B\n0.066572 0.717071 0.869322 B\n0.278348 0.622969 0.122318 B\n0.390779 0.050238 0.874365 B\n0.618501 0.254984 0.632923 B\n0.716773 0.053690 0.381999 B\n0.275313 0.900146 0.341006 O\n0.280721 0.988082 0.906256 O\n0.361212 0.708202 0.077824 O\n0.362442 0.791936 0.660828 O\n0.555513 0.658579 0.364855 O\n0.561581 0.933919 0.842908 O\n0.647725 0.948614 0.409412 O\n0.649585 0.550105 0.892641 O\n0.712697 0.758378 0.125403 O\n0.712972 0.323330 0.577727 O\n0.746076 0.384843 0.170566 O\n0.799030 0.673603 0.663616 O\n0.886074 0.993611 0.404616 O\n0.892479 0.296479 0.814278 O\n0.966556 0.562915 0.310979 O\n0.988616 0.627066 0.923668 O\n0.946293 0.342736 0.429517 O\n0.972096 0.887589 0.848770 O\n0.018917 0.136582 0.171365 O\n0.042903 0.684744 0.576946 O\n0.984782 0.390346 0.071987 O\n0.064738 0.422795 0.659921 O\n0.103083 0.719844 0.154121 O\n0.093394 0.046239 0.629328 O\n0.220725 0.317882 0.387898 O\n0.235957 0.623006 0.833824 O\n0.312551 0.626771 0.402702 O\n0.334680 0.218218 0.871667 O\n0.357217 0.452481 0.138795 O\n0.355441 0.041973 0.577332 O\n0.451409 0.017107 0.159421 O\n0.446870 0.350797 0.642298 O\n0.611239 0.217408 0.334536 O\n0.647451 0.287846 0.901405 O\n0.683313 0.025453 0.052561 O\n0.703485 0.084474 0.675588 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1687134085379864,
"density_atomic": 0.0922414938272301,
"volume": 748.0364544966952,
"volume_molar": 6.528667858826716,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.09331124,
"energy_per_atom": -8.059323351304348,
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"updated_at": "2021-11-28T01:38:28.602000Z",
"spacegroup": 1
},
{
"id": "mp-731726",
"created_at": "2022-09-04T14:48:04.309041Z",
"structure_string": "S8 N12 O32\n1.0\n5.853978 0.000000 0.000000\n0.000000 10.128945 0.000000\n0.000000 3.192108 15.365049\nS N O\n8 12 32\ndirect\n0.714640 0.712493 0.391075 S\n0.714640 0.287507 0.608925 S\n0.785233 0.789333 0.107762 S\n0.785233 0.210667 0.892238 S\n0.219953 0.709509 0.888177 S\n0.219953 0.290491 0.111823 S\n0.279384 0.790716 0.611941 S\n0.279384 0.209284 0.388059 S\n0.769831 0.595113 0.698020 N\n0.769831 0.404887 0.301980 N\n0.215701 0.899197 0.299972 N\n0.215701 0.100803 0.700028 N\n0.724071 0.905945 0.802141 N\n0.724071 0.094055 0.197859 N\n0.273501 0.602727 0.200542 N\n0.273501 0.397273 0.799458 N\n0.220214 0.500000 0.500000 N\n0.720931 0.500000 0.000000 N\n0.271110 0.000000 0.000000 N\n0.763186 0.000000 0.500000 N\n0.815624 0.645439 0.152695 O\n0.815624 0.354561 0.847305 O\n0.012400 0.667229 0.846498 O\n0.012400 0.332771 0.153502 O\n0.083894 0.872321 0.632533 O\n0.083894 0.127679 0.367467 O\n0.418974 0.629376 0.868699 O\n0.418974 0.370624 0.131301 O\n0.544844 0.629364 0.355519 O\n0.544844 0.370636 0.644481 O\n0.237425 0.646130 0.649167 O\n0.237425 0.353870 0.350833 O\n0.489412 0.831480 0.652406 O\n0.489412 0.168520 0.347594 O\n0.955948 0.872563 0.143561 O\n0.955948 0.127437 0.856439 O\n0.684333 0.855359 0.347136 O\n0.684333 0.144641 0.652864 O\n0.259520 0.854812 0.851561 O\n0.259520 0.145188 0.148439 O\n0.950037 0.669388 0.373816 O\n0.950037 0.330612 0.626184 O\n0.547640 0.830761 0.125456 O\n0.547640 0.169239 0.874544 O\n0.813049 0.806438 0.012082 O\n0.813049 0.193562 0.987918 O\n0.193727 0.684502 0.984037 O\n0.193727 0.315498 0.015963 O\n0.688170 0.694417 0.486361 O\n0.688170 0.305583 0.513639 O\n0.302570 0.814288 0.516070 O\n0.302570 0.185712 0.483930 O\n",
"nsites": 52,
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"elements": [
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"N",
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"density_atomic": 0.05707607436819133,
"volume": 911.0647600701102,
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"formula_full": "S8 N12 O32",
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"energy": -274.40704878,
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"spacegroup": 13
},
{
"id": "mp-1193380",
"created_at": "2022-09-04T14:48:10.031193Z",
"structure_string": "K8 Sn2 S8 O8\n1.0\n7.773337 0.000000 0.000000\n-2.826523 7.533281 0.000000\n-0.207794 -0.882896 11.837636\nK Sn S O\n8 2 8 8\ndirect\n0.202525 0.834915 0.471697 K\n0.797475 0.165085 0.528303 K\n0.597333 0.618946 0.349863 K\n0.402667 0.381054 0.650137 K\n0.421747 0.995326 0.833134 K\n0.578253 0.004674 0.166866 K\n0.043918 0.721388 0.105320 K\n0.956082 0.278612 0.894680 K\n0.812685 0.785955 0.716790 Sn\n0.187315 0.214045 0.283210 Sn\n0.744886 0.790368 0.923894 S\n0.255114 0.209632 0.076106 S\n0.549947 0.785293 0.606587 S\n0.450053 0.214707 0.393413 S\n0.887109 0.505422 0.701312 S\n0.112891 0.494578 0.298688 S\n0.079774 0.037366 0.687656 S\n0.920226 0.962634 0.312344 S\n0.271428 0.642633 0.927747 O\n0.728572 0.357367 0.072253 O\n0.634469 0.444052 0.119704 O\n0.365531 0.555948 0.880296 O\n0.298390 0.035517 0.043085 O\n0.701610 0.964483 0.956915 O\n0.289638 0.670457 0.277767 O\n0.710362 0.329543 0.722233 O\n",
"nsites": 26,
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"S",
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],
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"density": 2.239106398324874,
"density_atomic": 0.037507377780904044,
"volume": 693.196953193493,
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"formula_full": "K8 Sn2 S8 O8",
"formula_reduced": "K4Sn(SO)4",
"formula_anonymous": "AB4C4D4",
"energy": -113.99964694,
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},
{
"id": "mp-762240",
"created_at": "2022-09-04T14:48:10.331665Z",
"structure_string": "K8 Li8 Ti4 O16\n1.0\n8.527794 0.000000 0.000000\n0.000000 5.789772 0.000000\n0.000000 3.738237 10.746909\nK Li Ti O\n8 8 4 16\ndirect\n0.504373 0.683519 0.657788 K\n0.217196 0.278294 0.104753 K\n0.004373 0.316481 0.842212 K\n0.282804 0.278294 0.604753 K\n0.717196 0.721706 0.395247 K\n0.995627 0.683519 0.157788 K\n0.782804 0.721706 0.895247 K\n0.495627 0.316481 0.342212 K\n0.481304 0.376185 0.925843 Li\n0.981304 0.623815 0.574157 Li\n0.950608 0.107315 0.296283 Li\n0.450608 0.892685 0.203717 Li\n0.549392 0.107315 0.796283 Li\n0.049392 0.892685 0.703717 Li\n0.018696 0.376185 0.425843 Li\n0.518696 0.623815 0.074157 Li\n0.206136 0.880910 0.427394 Ti\n0.706136 0.119090 0.072606 Ti\n0.293864 0.880910 0.927394 Ti\n0.793864 0.119090 0.572606 Ti\n0.832441 0.790919 0.645574 O\n0.189941 0.779750 0.597330 O\n0.531444 0.264913 0.115738 O\n0.903035 0.194889 0.116094 O\n0.689941 0.220250 0.902670 O\n0.332441 0.209081 0.854426 O\n0.403035 0.805111 0.383906 O\n0.031444 0.735087 0.384262 O\n0.968556 0.264913 0.615738 O\n0.596965 0.194889 0.616094 O\n0.667559 0.790919 0.145574 O\n0.310059 0.779750 0.097330 O\n0.096965 0.805111 0.883906 O\n0.468556 0.735087 0.884262 O\n0.810059 0.220250 0.402670 O\n0.167559 0.209081 0.354426 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.552916346725156,
"density_atomic": 0.06784545615846523,
"volume": 530.6177014406911,
"volume_molar": 8.87626246617638,
"formula_full": "K8 Li8 Ti4 O16",
"formula_reduced": "K2Li2TiO4",
"formula_anonymous": "AB2C2D4",
"energy": -226.83746662,
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"spacegroup": 14
},
{
"id": "mp-1183555",
"created_at": "2022-09-04T14:48:05.511087Z",
"structure_string": "Ca1 Nd1 Ag2\n1.0\n0.000000 3.727408 3.727408\n3.727408 0.000000 3.727408\n3.727408 3.727408 0.000000\nCa Nd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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],
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"density": 6.413860728650156,
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"volume": 103.5740109035958,
"volume_molar": 15.593431818480719,
"formula_full": "Ca1 Nd1 Ag2",
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"updated_at": "2021-11-28T01:38:28.609000Z",
"spacegroup": 225
},
{
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{
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},
{
"id": "mp-1101283",
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"structure_string": "V8 O8 F8\n1.0\n4.678859 0.000000 0.000000\n-0.197589 5.634317 0.000000\n-0.148236 -1.205576 10.472575\nV O F\n8 8 8\ndirect\n0.486533 0.748839 0.738533 V\n0.500000 0.500000 0.000000 V\n0.513467 0.251161 0.261467 V\n0.500000 0.000000 0.500000 V\n0.982565 0.254952 0.762487 V\n0.017435 0.745048 0.237513 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.805408 0.265213 0.930661 O\n0.689854 0.521258 0.176804 O\n0.704526 0.274100 0.432552 O\n0.701182 0.017551 0.672917 O\n0.295474 0.725900 0.567448 O\n0.298818 0.982449 0.327083 O\n0.310146 0.478742 0.823196 O\n0.194592 0.734787 0.069339 O\n0.806422 0.769153 0.416373 F\n0.801419 0.528008 0.675495 F\n0.797486 0.024565 0.172876 F\n0.700517 0.776120 0.918493 F\n0.299483 0.223880 0.081507 F\n0.198581 0.471992 0.324505 F\n0.202514 0.975435 0.827124 F\n0.193578 0.230847 0.583627 F\n",
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"elements": [
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"spacegroup": 2
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{
"id": "mp-1195366",
"created_at": "2022-09-04T14:48:07.687196Z",
"structure_string": "Cu8 Pb16 Cl24 O16\n1.0\n-6.927805 6.927805 7.206688\n6.927805 -6.927805 7.206688\n6.927805 6.927805 -7.206688\nCu Pb Cl O\n8 16 24 16\ndirect\n0.908008 0.591992 0.000000 Cu\n0.408008 0.408008 0.316015 Cu\n0.841992 0.658008 0.500000 Cu\n0.341992 0.841992 0.183985 Cu\n0.091992 0.091992 0.683985 Cu\n0.591992 0.908008 0.000000 Cu\n0.658008 0.158008 0.816015 Cu\n0.158008 0.341992 0.500000 Cu\n0.076877 0.576090 0.318432 Pb\n0.576877 0.258445 0.500787 Pb\n0.826090 0.826877 0.818432 Pb\n0.326090 0.507658 0.999213 Pb\n0.673123 0.673910 0.181568 Pb\n0.173123 0.991555 0.999213 Pb\n0.923910 0.423123 0.681568 Pb\n0.423910 0.742342 0.500787 Pb\n0.757658 0.076090 0.499213 Pb\n0.257658 0.758445 0.681568 Pb\n0.508445 0.326877 0.000787 Pb\n0.008445 0.007658 0.181568 Pb\n0.992342 0.173910 0.000787 Pb\n0.492342 0.491555 0.818432 Pb\n0.241555 0.923123 0.499213 Pb\n0.741555 0.242342 0.318432 Pb\n0.856820 0.375000 0.981820 Cl\n0.356820 0.375000 0.481820 Cl\n0.625000 0.606820 0.481820 Cl\n0.125000 0.643180 0.018180 Cl\n0.893180 0.875000 0.518180 Cl\n0.393180 0.875000 0.018180 Cl\n0.625000 0.106820 0.981820 Cl\n0.125000 0.143180 0.518180 Cl\n0.954230 0.749057 0.204751 Cl\n0.454230 0.249479 0.205173 Cl\n0.999057 0.704230 0.704751 Cl\n0.499057 0.794306 0.294827 Cl\n0.795770 0.500943 0.295249 Cl\n0.295770 0.000521 0.294827 Cl\n0.750943 0.545770 0.795249 Cl\n0.250943 0.455694 0.205173 Cl\n0.044306 0.249057 0.794827 Cl\n0.544306 0.749479 0.795249 Cl\n0.499479 0.204230 0.705173 Cl\n0.999479 0.294306 0.295249 Cl\n0.705694 0.000943 0.705173 Cl\n0.205694 0.500521 0.704751 Cl\n0.250521 0.045770 0.794827 Cl\n0.750521 0.955694 0.204751 Cl\n0.103070 0.749264 0.499556 O\n0.603070 0.103515 0.353806 O\n0.999264 0.853070 0.999556 O\n0.499264 0.499708 0.146194 O\n0.646930 0.500736 0.000444 O\n0.146930 0.146485 0.146194 O\n0.750736 0.396930 0.500444 O\n0.250736 0.750292 0.353806 O\n0.749708 0.249264 0.646194 O\n0.249708 0.603515 0.500444 O\n0.353515 0.353070 0.853806 O\n0.853515 0.999708 0.000444 O\n0.000292 0.000736 0.853806 O\n0.500292 0.646485 0.999556 O\n0.396485 0.896930 0.646194 O\n0.896485 0.250292 0.499556 O\n",
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],
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]
}