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{
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"results": [
{
"id": "mp-764248",
"created_at": "2022-09-04T14:47:01.883162Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n8.225189 0.000000 0.000000\n0.000000 7.147603 0.000000\n0.000000 3.549062 9.064481\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.637335 0.676669 0.499651 Li\n0.137335 0.323331 0.500349 Li\n0.637328 0.675771 0.001167 Li\n0.137328 0.324229 0.998833 Li\n0.000684 0.729183 0.493325 V\n0.500684 0.270817 0.506675 V\n0.999929 0.727610 0.993550 Cr\n0.499929 0.272390 0.006450 Cr\n0.215403 0.913434 0.687904 P\n0.320221 0.521402 0.689714 P\n0.820221 0.478598 0.310286 P\n0.216869 0.914930 0.185220 P\n0.715403 0.086566 0.312096 P\n0.319398 0.523109 0.187986 P\n0.819398 0.476891 0.812014 P\n0.716869 0.085070 0.814780 P\n0.347655 0.753152 0.670863 O\n0.065030 0.916797 0.592955 O\n0.820334 0.605469 0.646871 O\n0.156012 0.505036 0.621345 O\n0.462848 0.481795 0.602260 O\n0.677568 0.146519 0.651536 O\n0.303216 0.114631 0.627325 O\n0.803216 0.885369 0.372675 O\n0.177568 0.853481 0.348464 O\n0.962848 0.518205 0.397740 O\n0.656012 0.494964 0.378655 O\n0.320334 0.394531 0.353129 O\n0.565030 0.083203 0.407045 O\n0.847655 0.246848 0.329137 O\n0.348775 0.753673 0.170115 O\n0.066531 0.917288 0.091616 O\n0.821871 0.606761 0.145378 O\n0.153795 0.509581 0.119107 O\n0.461744 0.481609 0.101798 O\n0.675420 0.147412 0.149443 O\n0.306454 0.116500 0.125682 O\n0.806454 0.883500 0.874318 O\n0.175420 0.852588 0.850557 O\n0.961744 0.518391 0.898202 O\n0.653795 0.490419 0.880893 O\n0.321871 0.393239 0.854622 O\n0.566531 0.082712 0.908384 O\n0.848775 0.246327 0.829885 O\n",
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"V",
"Cr",
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"O"
],
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"volume": 532.904332999769,
"volume_molar": 7.293692965769369,
"formula_full": "Li4 V2 Cr2 P8 O28",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -346.01434856000003,
"energy_per_atom": -7.863962467272728,
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"updated_at": "2021-11-28T01:37:47.650000Z",
"spacegroup": 4
},
{
"id": "mp-777651",
"created_at": "2022-09-04T14:47:02.708179Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n11.050142 0.000000 0.000000\n0.000000 5.221812 0.000000\n0.000000 0.081509 6.128358\nLi Co Si O\n6 4 4 16\ndirect\n0.830228 0.549488 0.743494 Li\n0.330228 0.450512 0.256506 Li\n0.169489 0.953910 0.241161 Li\n0.670781 0.055280 0.243607 Li\n0.669489 0.046090 0.758839 Li\n0.170781 0.944720 0.756393 Li\n0.576441 0.439953 0.499486 Co\n0.076441 0.560047 0.500514 Co\n0.421979 0.077819 0.985782 Co\n0.921979 0.922181 0.014218 Co\n0.916826 0.063082 0.504795 Si\n0.416826 0.936918 0.495205 Si\n0.579920 0.564318 0.004356 Si\n0.079920 0.435682 0.995644 Si\n0.842290 0.955801 0.722588 O\n0.342258 0.005100 0.716593 O\n0.930102 0.379613 0.527760 O\n0.556904 0.062406 0.504352 O\n0.056904 0.937594 0.495648 O\n0.430102 0.620387 0.472240 O\n0.842258 0.994900 0.283407 O\n0.342290 0.044199 0.277412 O\n0.156312 0.536232 0.217947 O\n0.653765 0.456222 0.225024 O\n0.444217 0.443600 0.003562 O\n0.944217 0.556400 0.996438 O\n0.577232 0.882449 0.001639 O\n0.077232 0.117551 0.998361 O\n0.656312 0.463768 0.782053 O\n0.153765 0.543778 0.774976 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0321744573798095,
"density_atomic": 0.08483753400798247,
"volume": 353.6170676198257,
"volume_molar": 7.098439187816762,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -212.40253223,
"energy_per_atom": -7.080084407666666,
"energy_above_hull": null,
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"energy_uncorrected": -194.85853223,
"band_gap": 0.022,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.663000Z",
"spacegroup": 4
},
{
"id": "mp-1214400",
"created_at": "2022-09-04T14:47:02.436269Z",
"structure_string": "Ca2 As2 N2 O22\n1.0\n-5.857153 0.000000 0.295126\n0.147107 0.000000 -7.084383\n0.000000 -10.962607 0.000000\nCa As N O\n2 2 2 22\ndirect\n0.631426 0.669708 0.499030 Ca\n0.368574 0.330292 0.999030 Ca\n0.822690 0.825898 0.873515 As\n0.177310 0.174102 0.373515 As\n0.774414 0.773148 0.212595 N\n0.225586 0.226852 0.712595 N\n0.353304 0.748822 0.870494 O\n0.646696 0.251178 0.370494 O\n0.167860 0.677781 0.541782 O\n0.832140 0.322219 0.041782 O\n0.737277 0.948426 0.730718 O\n0.262723 0.051574 0.230718 O\n0.516086 0.835762 0.938909 O\n0.483914 0.164238 0.438909 O\n0.071222 0.826173 0.564161 O\n0.928778 0.173827 0.064161 O\n0.564244 0.862985 0.661998 O\n0.435756 0.137015 0.161998 O\n0.560416 0.480892 0.835623 O\n0.439584 0.519108 0.335623 O\n0.876919 0.723949 0.121887 O\n0.123081 0.276051 0.621887 O\n0.777137 0.572053 0.829310 O\n0.222863 0.427947 0.329310 O\n0.763162 0.424191 0.596015 O\n0.236838 0.575809 0.096015 O\n0.851862 0.767060 0.318561 O\n0.148138 0.232940 0.818561 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"As",
"N",
"O"
],
"chemical_system": "As-Ca-N-O",
"density": 2.2291058672681507,
"density_atomic": 0.0616183721779976,
"volume": 454.40992694704954,
"volume_molar": 9.77328765291589,
"formula_full": "Ca2 As2 N2 O22",
"formula_reduced": "CaAsNO11",
"formula_anonymous": "ABCD11",
"energy": -148.71280165,
"energy_per_atom": -5.311171487499999,
"energy_above_hull": null,
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"energy_uncorrected": -145.17080165,
"band_gap": 0.2057,
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"is_magnetic": true,
"total_magnetization": 12.0048526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.676000Z",
"spacegroup": 4
},
{
"id": "mp-721075",
"created_at": "2022-09-04T14:47:03.374080Z",
"structure_string": "Ga4 P6 H22 O26\n1.0\n10.145150 0.000000 0.000000\n0.000000 7.776109 0.000000\n0.000000 2.989157 7.622184\nGa P H O\n4 6 22 26\ndirect\n0.849501 0.065192 0.974903 Ga\n0.349501 0.934808 0.025097 Ga\n0.577728 0.589154 0.624007 Ga\n0.077728 0.410846 0.375993 Ga\n0.877001 0.457195 0.655462 P\n0.377001 0.542805 0.344538 P\n0.575269 0.250619 0.006779 P\n0.075269 0.749381 0.993221 P\n0.130006 0.222811 0.078832 P\n0.630006 0.777189 0.921168 P\n0.891832 0.526682 0.790014 H\n0.391832 0.473318 0.209986 H\n0.543674 0.379737 0.084496 H\n0.043674 0.620263 0.915504 H\n0.178731 0.345695 0.917115 H\n0.678731 0.654305 0.082885 H\n0.907416 0.763337 0.246163 H\n0.407416 0.236663 0.753837 H\n0.268394 0.164754 0.696762 H\n0.768394 0.835246 0.303238 H\n0.529332 0.887567 0.331897 H\n0.029332 0.112433 0.668103 H\n0.613455 0.957904 0.461153 H\n0.113455 0.042096 0.538847 H\n0.319964 0.732349 0.601425 H\n0.819964 0.267651 0.398575 H\n0.397084 0.719699 0.776504 H\n0.897084 0.280301 0.223496 H\n0.688631 0.110836 0.632943 H\n0.188631 0.889164 0.367057 H\n0.610878 0.262506 0.485994 H\n0.110878 0.737494 0.514006 H\n0.869055 0.245170 0.735132 O\n0.369055 0.754830 0.264868 O\n0.980200 0.201502 0.063039 O\n0.480200 0.798498 0.936961 O\n0.720825 0.206108 0.053977 O\n0.220825 0.793892 0.946023 O\n0.705499 0.959473 0.877659 O\n0.205499 0.040527 0.122341 O\n0.983398 0.916327 0.909403 O\n0.483398 0.083673 0.090597 O\n0.843352 0.866697 0.221749 O\n0.343352 0.133303 0.778251 O\n0.752752 0.544019 0.550575 O\n0.252752 0.455981 0.449425 O\n0.547641 0.342419 0.807697 O\n0.047641 0.657581 0.192303 O\n0.158371 0.310533 0.215392 O\n0.658371 0.689467 0.784608 O\n0.502241 0.483059 0.459982 O\n0.002241 0.516941 0.540018 O\n0.599292 0.850739 0.422752 O\n0.099292 0.149261 0.577248 O\n0.393458 0.668568 0.681799 O\n0.893458 0.331432 0.318201 O\n0.669320 0.155512 0.505386 O\n0.169320 0.844488 0.494614 O\n",
"nsites": 58,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Ga-H-O-P",
"density": 2.4933626893316956,
"density_atomic": 0.09645566795860515,
"volume": 601.3125120328983,
"volume_molar": 6.243428600364324,
"formula_full": "Ga4 P6 H22 O26",
"formula_reduced": "Ga2P3H11O13",
"formula_anonymous": "A2B3C11D13",
"energy": -347.50804816000004,
"energy_per_atom": -5.991518071724139,
"energy_above_hull": null,
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"energy_uncorrected": -329.64604816,
"band_gap": 5.234,
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"updated_at": "2021-11-28T01:37:52.760000Z",
"spacegroup": 4
},
{
"id": "mp-754920",
"created_at": "2022-09-04T14:47:03.239586Z",
"structure_string": "Ba4 Y4 F20\n1.0\n9.805623 0.000000 0.000000\n0.000000 5.624526 0.000000\n0.000000 0.412149 8.333762\nBa Y F\n4 4 20\ndirect\n0.568413 0.000693 0.743195 Ba\n0.300517 0.498130 0.005857 Ba\n0.800517 0.501870 0.994143 Ba\n0.068413 0.999307 0.256805 Ba\n0.061751 0.004521 0.738033 Y\n0.317683 0.467787 0.540846 Y\n0.817683 0.532213 0.459154 Y\n0.561751 0.995479 0.261967 Y\n0.688293 0.856207 0.490334 F\n0.596158 0.189040 0.019711 F\n0.345370 0.099721 0.181092 F\n0.482719 0.229030 0.473975 F\n0.289481 0.174154 0.780782 F\n0.939661 0.239936 0.568562 F\n0.697064 0.317658 0.295918 F\n0.720666 0.424529 0.690090 F\n0.955806 0.436909 0.253382 F\n0.034916 0.282457 0.919581 F\n0.534916 0.717543 0.080419 F\n0.455806 0.563091 0.746618 F\n0.220666 0.575471 0.309910 F\n0.197064 0.682342 0.704082 F\n0.439661 0.760064 0.431438 F\n0.789481 0.825846 0.219218 F\n0.982719 0.770970 0.526025 F\n0.845370 0.900279 0.818908 F\n0.096158 0.810960 0.980289 F\n0.188293 0.143793 0.509666 F\n",
"nsites": 28,
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"elements": [
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"Y",
"F"
],
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"density": 4.642116457455133,
"density_atomic": 0.06091942806986097,
"volume": 459.62348773022387,
"volume_molar": 9.885419070405504,
"formula_full": "Ba4 Y4 F20",
"formula_reduced": "BaYF5",
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"energy": -191.66356272,
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{
"id": "mp-625238",
"created_at": "2022-09-04T14:47:04.558861Z",
"structure_string": "Re4 H8 O18\n1.0\n9.126373 0.000000 0.000000\n0.000000 4.969677 0.000000\n0.000000 2.030040 8.546176\nRe H O\n4 8 18\ndirect\n0.763323 0.132608 0.885205 Re\n0.263323 0.867392 0.114795 Re\n0.760129 0.560171 0.446082 Re\n0.260129 0.439829 0.553918 Re\n0.417202 0.448567 0.101744 H\n0.917202 0.551433 0.898256 H\n0.590838 0.717502 0.812770 H\n0.523493 0.021444 0.710831 H\n0.090838 0.282498 0.187230 H\n0.023493 0.978556 0.289169 H\n0.464262 0.019039 0.286333 H\n0.964262 0.980961 0.713667 H\n0.782470 0.357301 0.641964 O\n0.282470 0.642699 0.358036 O\n0.750487 0.346087 0.316627 O\n0.250487 0.653913 0.683373 O\n0.739233 0.888276 0.056820 O\n0.239233 0.111724 0.943180 O\n0.622364 0.371192 0.885333 O\n0.122364 0.628808 0.114667 O\n0.413538 0.656416 0.060298 O\n0.913538 0.343584 0.939702 O\n0.599804 0.756108 0.429894 O\n0.099804 0.243892 0.570106 O\n0.411402 0.219221 0.599868 O\n0.911402 0.780779 0.400132 O\n0.608765 0.919134 0.771546 O\n0.108765 0.080866 0.228454 O\n0.404791 0.103894 0.193554 O\n0.904791 0.896106 0.806446 O\n",
"nsites": 30,
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"elements": [
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"H",
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],
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"density": 4.459147637436403,
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"volume": 387.61288922571293,
"volume_molar": 7.780864597691768,
"formula_full": "Re4 H8 O18",
"formula_reduced": "Re2H4O9",
"formula_anonymous": "A2B4C9",
"energy": -217.24258411,
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"updated_at": "2021-11-28T01:37:54.145000Z",
"spacegroup": 4
},
{
"id": "mp-1199879",
"created_at": "2022-09-04T14:47:04.571599Z",
"structure_string": "Hg2 C12 N24 Cl6\n1.0\n7.176172 0.000000 0.000000\n0.000000 9.823765 0.000000\n0.000000 2.135413 12.239738\nHg C N Cl\n2 12 24 6\ndirect\n0.737057 0.007653 0.245373 Hg\n0.237057 0.992347 0.754627 Hg\n0.328556 0.376255 0.422155 C\n0.828556 0.623745 0.577845 C\n0.314965 0.376836 0.237976 C\n0.814965 0.623164 0.762024 C\n0.377963 0.577051 0.302193 C\n0.877963 0.422949 0.697807 C\n0.885122 0.592248 0.172323 C\n0.385122 0.407752 0.827677 C\n0.821627 0.392365 0.291388 C\n0.321627 0.607635 0.708612 C\n0.813895 0.394558 0.106655 C\n0.313895 0.605442 0.893345 C\n0.781456 0.321996 0.208648 N\n0.281456 0.678004 0.791352 N\n0.367000 0.513524 0.408561 N\n0.867000 0.486476 0.591439 N\n0.362597 0.512840 0.213385 N\n0.862597 0.487160 0.786615 N\n0.410431 0.714786 0.282534 N\n0.910431 0.285214 0.717466 N\n0.876920 0.526960 0.278295 N\n0.376920 0.473040 0.721705 N\n0.292838 0.303203 0.340622 N\n0.792838 0.696797 0.659378 N\n0.801906 0.322405 0.394654 N\n0.301906 0.677595 0.605346 N\n0.863837 0.530195 0.083339 N\n0.363837 0.469805 0.916661 N\n0.791900 0.325247 0.022170 N\n0.291900 0.674753 0.977830 N\n0.321435 0.305695 0.525976 N\n0.821435 0.694305 0.474024 N\n0.282883 0.309215 0.153480 N\n0.782883 0.690785 0.846520 N\n0.919121 0.730073 0.154810 N\n0.419121 0.269927 0.845190 N\n0.562081 0.012658 0.082892 Cl\n0.062081 0.987342 0.917108 Cl\n0.563146 0.009382 0.416279 Cl\n0.063146 0.990618 0.583721 Cl\n0.063566 0.007688 0.286174 Cl\n0.563566 0.992312 0.713826 Cl\n",
"nsites": 44,
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"elements": [
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"C",
"N",
"Cl"
],
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"volume": 862.8651442684193,
"volume_molar": 11.809762172004838,
"formula_full": "Hg2 C12 N24 Cl6",
"formula_reduced": "HgC6(N4Cl)3",
"formula_anonymous": "AB3C6D12",
"energy": -288.58987541,
"energy_per_atom": -6.558860804772727,
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"updated_at": "2021-11-28T01:37:56.562000Z",
"spacegroup": 4
},
{
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{
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"structure_string": "Li8 Mn10 Fe4 O24\n1.0\n9.218558 0.000000 0.000000\n0.000000 5.153962 0.000000\n0.000000 2.199776 9.796962\nLi Mn Fe O\n8 10 4 24\ndirect\n0.914137 0.003112 0.738336 Li\n0.931029 0.495441 0.258105 Li\n0.580387 0.761188 0.507320 Li\n0.580681 0.504437 0.263817 Li\n0.414137 0.996888 0.261664 Li\n0.431029 0.504559 0.741895 Li\n0.080387 0.238812 0.492680 Li\n0.080681 0.495563 0.736183 Li\n0.915734 0.257574 0.993104 Mn\n0.923430 0.745656 0.489794 Mn\n0.746724 0.000145 0.258526 Mn\n0.580294 0.240559 0.009492 Mn\n0.748138 0.512729 0.742860 Mn\n0.423430 0.254344 0.510206 Mn\n0.415734 0.742426 0.006896 Mn\n0.246724 0.999855 0.741474 Mn\n0.248138 0.487271 0.257140 Mn\n0.080294 0.759441 0.990508 Mn\n0.744979 0.234707 0.515191 Fe\n0.745365 0.755526 0.994703 Fe\n0.245365 0.244474 0.005297 Fe\n0.244979 0.765293 0.484809 Fe\n0.887566 0.114315 0.379304 O\n0.921399 0.881668 0.094444 O\n0.764722 0.161203 0.878151 O\n0.760119 0.869283 0.625104 O\n0.903952 0.608754 0.867882 O\n0.912351 0.382832 0.606473 O\n0.581109 0.148391 0.399468 O\n0.769667 0.643365 0.372357 O\n0.595693 0.891852 0.136866 O\n0.734567 0.347708 0.127362 O\n0.569859 0.604882 0.901578 O\n0.421399 0.118332 0.905556 O\n0.602463 0.398214 0.625901 O\n0.387566 0.885685 0.620696 O\n0.260119 0.130717 0.374896 O\n0.412351 0.617168 0.393527 O\n0.264722 0.838797 0.121849 O\n0.403952 0.391246 0.132118 O\n0.095693 0.108148 0.863134 O\n0.234567 0.652292 0.872638 O\n0.269667 0.356635 0.627643 O\n0.081109 0.851609 0.600532 O\n0.102463 0.601786 0.374099 O\n0.069859 0.395118 0.098422 O\n",
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{
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{
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"structure_string": "Li2 Sb2 P8 O24\n1.0\n9.057517 0.000000 0.000000\n0.000000 7.023803 0.000000\n0.000000 0.536401 7.507907\nLi Sb P O\n2 2 8 24\ndirect\n0.981535 0.795125 0.803598 Li\n0.481535 0.204875 0.196402 Li\n0.627178 0.748793 0.280682 Sb\n0.127178 0.251207 0.719318 Sb\n0.634625 0.996504 0.579149 P\n0.434787 0.892161 0.882965 P\n0.265868 0.614141 0.409311 P\n0.618842 0.551250 0.913379 P\n0.118842 0.448750 0.086621 P\n0.765868 0.385859 0.590689 P\n0.934787 0.107839 0.117035 P\n0.134625 0.003496 0.420851 P\n0.056397 0.982406 0.235239 O\n0.472706 0.923480 0.076095 O\n0.032327 0.974720 0.581540 O\n0.285348 0.947488 0.815912 O\n0.253536 0.840612 0.411013 O\n0.715093 0.808463 0.568326 O\n0.473626 0.676370 0.839401 O\n0.741609 0.686465 0.952269 O\n0.216553 0.529830 0.588349 O\n0.149959 0.566778 0.259859 O\n0.068828 0.585262 0.938932 O\n0.424475 0.583716 0.353110 O\n0.924475 0.416284 0.646890 O\n0.568828 0.414738 0.061068 O\n0.649959 0.433222 0.740141 O\n0.716553 0.470170 0.411651 O\n0.241609 0.313535 0.047731 O\n0.973626 0.323630 0.160599 O\n0.215093 0.191537 0.431674 O\n0.753536 0.159388 0.588987 O\n0.785348 0.052512 0.184088 O\n0.532327 0.025280 0.418460 O\n0.972706 0.076520 0.923905 O\n0.556397 0.017594 0.764761 O\n",
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{
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"structure_string": "Lu2 H2 O4\n1.0\n3.566611 0.000000 0.000000\n0.000000 4.246580 0.000000\n0.000000 1.948974 5.484329\nLu H O\n2 2 4\ndirect\n0.766974 0.666371 0.187443 Lu\n0.266974 0.333629 0.812557 Lu\n0.827321 0.019601 0.591915 H\n0.327321 0.980399 0.408085 H\n0.767974 0.231522 0.055472 O\n0.267974 0.768478 0.944528 O\n0.762893 0.252829 0.564771 O\n0.262893 0.747171 0.435229 O\n",
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]
}