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{
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"results": [
{
"id": "mp-681439",
"created_at": "2022-09-04T14:43:22.159803Z",
"structure_string": "Li2 Zr4 P6 O24\n1.0\n4.516656 7.760797 0.000000\n-4.516656 7.760797 0.000000\n0.000000 5.173701 7.600904\nLi Zr P O\n2 4 6 24\ndirect\n0.371886 0.143663 0.279191 Li\n0.856337 0.628114 0.720809 Li\n0.856783 0.356297 0.179295 Zr\n0.643703 0.143217 0.820705 Zr\n0.355252 0.855857 0.681565 Zr\n0.144143 0.644748 0.318435 Zr\n0.539545 0.751690 0.998065 P\n0.248310 0.460455 0.001935 P\n0.962500 0.037500 0.000000 P\n0.037188 0.962812 0.500000 P\n0.747502 0.539389 0.501653 P\n0.460611 0.252498 0.498347 P\n0.493917 0.212042 0.664386 O\n0.875408 0.993175 0.666140 O\n0.719087 0.588035 0.002829 O\n0.714287 0.374391 0.665645 O\n0.377628 0.713983 0.160985 O\n0.561704 0.917762 0.982820 O\n0.082238 0.438296 0.017180 O\n0.411965 0.280913 0.997171 O\n0.789577 0.063242 0.980863 O\n0.006825 0.124592 0.333860 O\n0.055008 0.785303 0.492624 O\n0.787958 0.506083 0.335614 O\n0.216656 0.484210 0.172757 O\n0.936758 0.210423 0.019137 O\n0.997013 0.871939 0.163676 O\n0.214697 0.944992 0.507376 O\n0.580914 0.710962 0.521431 O\n0.908303 0.568216 0.496530 O\n0.431784 0.091697 0.503470 O\n0.625609 0.285713 0.334355 O\n0.286017 0.622372 0.839015 O\n0.289038 0.419086 0.478569 O\n0.128061 0.002987 0.836324 O\n0.515790 0.783344 0.827243 O\n",
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"formula_full": "Li2 Zr4 P6 O24",
"formula_reduced": "LiZr2(PO4)3",
"formula_anonymous": "AB2C3D12",
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"total_magnetization": 4.73e-05,
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"updated_at": "2021-11-28T01:36:15.460000Z",
"spacegroup": 5
},
{
"id": "mp-1047112",
"created_at": "2022-09-04T14:43:22.160527Z",
"structure_string": "Mg2 Ta1 W1 O6\n1.0\n5.014203 -2.649544 0.000000\n5.014203 2.649544 0.000000\n3.614163 0.000000 4.370370\nMg Ta W O\n2 1 1 6\ndirect\n0.772396 0.772396 0.772396 Mg\n0.276891 0.276891 0.276891 Mg\n0.481845 0.481845 0.481845 Ta\n0.981214 0.981214 0.981214 W\n0.577815 0.859679 0.213732 O\n0.386678 0.097039 0.683007 O\n0.683007 0.386678 0.097039 O\n0.097039 0.683007 0.386678 O\n0.859679 0.213732 0.577815 O\n0.213732 0.577815 0.859679 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"W",
"O"
],
"chemical_system": "Mg-O-Ta-W",
"density": 7.284200828030145,
"density_atomic": 0.08611498881704248,
"volume": 116.12380303788603,
"volume_molar": 6.993138874806653,
"formula_full": "Mg2 Ta1 W1 O6",
"formula_reduced": "Mg2TaWO6",
"formula_anonymous": "ABC2D6",
"energy": -85.69157336,
"energy_per_atom": -8.569157336,
"energy_above_hull": null,
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"band_gap": 2.6806,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.501000Z",
"spacegroup": 146
},
{
"id": "mp-1222301",
"created_at": "2022-09-04T14:43:22.221306Z",
"structure_string": "Li1 Ti1 O2\n1.0\n2.969748 0.000000 0.000000\n0.000000 2.969748 0.000000\n0.000000 0.000000 3.995777\nLi Ti O\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.090368211631783,
"density_atomic": 0.11350619140062128,
"volume": 35.24036839437206,
"volume_molar": 5.305561472629093,
"formula_full": "Li1 Ti1 O2",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
"energy": -31.49926652,
"energy_per_atom": -7.87481663,
"energy_above_hull": null,
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"energy_uncorrected": -30.12526652,
"band_gap": 0.0,
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"total_magnetization": 0.0011416,
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"updated_at": "2021-11-28T01:36:14.776000Z",
"spacegroup": 123
},
{
"id": "mp-1227302",
"created_at": "2022-09-04T14:43:22.160848Z",
"structure_string": "Ca4 Tb8 Mn12 O36\n1.0\n5.381970 0.000000 0.000000\n0.000000 7.586227 0.000000\n0.000000 0.000000 16.837939\nCa Tb Mn O\n4 8 12 36\ndirect\n0.486536 0.750000 0.852231 Ca\n0.013464 0.750000 0.352231 Ca\n0.513464 0.250000 0.147769 Ca\n0.986536 0.250000 0.647769 Ca\n0.482777 0.750000 0.187596 Tb\n0.485302 0.750000 0.520677 Tb\n0.017223 0.750000 0.687596 Tb\n0.014698 0.750000 0.020677 Tb\n0.517223 0.250000 0.812404 Tb\n0.514698 0.250000 0.479323 Tb\n0.985302 0.250000 0.979323 Tb\n0.982777 0.250000 0.312404 Tb\n0.001392 0.998728 0.833408 Mn\n0.998608 0.001272 0.166592 Mn\n0.000000 0.000000 0.500000 Mn\n0.501392 0.498728 0.666592 Mn\n0.500000 0.500000 0.000000 Mn\n0.498608 0.501272 0.333408 Mn\n0.001392 0.501272 0.833408 Mn\n0.998608 0.498728 0.166592 Mn\n0.000000 0.500000 0.500000 Mn\n0.501392 0.001272 0.666592 Mn\n0.500000 0.000000 0.000000 Mn\n0.498608 0.998728 0.333408 Mn\n0.196652 0.953845 0.935534 O\n0.208860 0.951851 0.264377 O\n0.207593 0.942986 0.599241 O\n0.291140 0.548149 0.764377 O\n0.292407 0.557014 0.099241 O\n0.303348 0.546155 0.435534 O\n0.791140 0.451851 0.735623 O\n0.803348 0.453845 0.064466 O\n0.792407 0.442986 0.400759 O\n0.707593 0.057014 0.900759 O\n0.708860 0.048149 0.235623 O\n0.696652 0.046155 0.564466 O\n0.791140 0.048149 0.735623 O\n0.803348 0.046155 0.064466 O\n0.792407 0.057014 0.400759 O\n0.707593 0.442986 0.900759 O\n0.708860 0.451851 0.235623 O\n0.696652 0.453845 0.564466 O\n0.196652 0.546155 0.935534 O\n0.208860 0.548149 0.264377 O\n0.207593 0.557014 0.599241 O\n0.291140 0.951851 0.764377 O\n0.292407 0.942986 0.099241 O\n0.303348 0.953845 0.435534 O\n0.600441 0.750000 0.990859 O\n0.591308 0.750000 0.321764 O\n0.603552 0.750000 0.655359 O\n0.908692 0.750000 0.821764 O\n0.896448 0.750000 0.155359 O\n0.899559 0.750000 0.490859 O\n0.408692 0.250000 0.678236 O\n0.399559 0.250000 0.009141 O\n0.396448 0.250000 0.344641 O\n0.103552 0.250000 0.844641 O\n0.091308 0.250000 0.178236 O\n0.100441 0.250000 0.509141 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Tb",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Tb",
"density": 6.441809692296964,
"density_atomic": 0.08727607606782453,
"volume": 687.4736205300113,
"volume_molar": 6.9001048526975906,
"formula_full": "Ca4 Tb8 Mn12 O36",
"formula_reduced": "CaTb2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -505.27681006000006,
"energy_per_atom": -8.421280167666668,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -460.52881006,
"band_gap": 0.0,
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"total_magnetization": 44.0003719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.517000Z",
"spacegroup": 62
},
{
"id": "mp-18167",
"created_at": "2022-09-04T14:43:22.163386Z",
"structure_string": "Ca12 Cd8\n1.0\n8.903995 0.000000 0.000000\n0.000000 8.903995 0.000000\n0.000000 0.000000 7.984716\nCa Cd\n12 8\ndirect\n0.146081 0.146081 0.000000 Ca\n0.646081 0.353919 0.500000 Ca\n0.353919 0.646081 0.500000 Ca\n0.853919 0.853919 0.000000 Ca\n0.197132 0.197132 0.500000 Ca\n0.697132 0.302868 0.000000 Ca\n0.302868 0.697132 0.000000 Ca\n0.802868 0.802868 0.500000 Ca\n0.500000 0.000000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.500000 0.250000 Ca\n0.375312 0.375312 0.802035 Cd\n0.875312 0.124688 0.302035 Cd\n0.124688 0.875312 0.302035 Cd\n0.624688 0.624688 0.802035 Cd\n0.375312 0.375312 0.197965 Cd\n0.875312 0.124688 0.697965 Cd\n0.124688 0.875312 0.697965 Cd\n0.624688 0.624688 0.197965 Cd\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ca",
"Cd"
],
"chemical_system": "Ca-Cd",
"density": 3.620506934488978,
"density_atomic": 0.03159371578755831,
"volume": 633.037282935743,
"volume_molar": 19.061198120834952,
"formula_full": "Ca12 Cd8",
"formula_reduced": "Ca3Cd2",
"formula_anonymous": "A2B3",
"energy": -37.21711249,
"energy_per_atom": -1.8608556244999999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.998000Z",
"spacegroup": 136
},
{
"id": "mp-8116",
"created_at": "2022-09-04T14:43:22.192803Z",
"structure_string": "K2 Mo6 S6\n1.0\n4.500523 -7.795134 0.000000\n4.500523 7.795134 0.000000\n0.000000 0.000000 4.455314\nK Mo S\n2 6 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.966378 0.814302 0.250000 Mo\n0.847924 0.033622 0.250000 Mo\n0.152076 0.966378 0.750000 Mo\n0.033622 0.185698 0.750000 Mo\n0.185698 0.152076 0.250000 Mo\n0.814302 0.847924 0.750000 Mo\n0.935469 0.652069 0.750000 S\n0.064531 0.347931 0.250000 S\n0.283400 0.935469 0.250000 S\n0.652069 0.716600 0.250000 S\n0.347931 0.283400 0.750000 S\n0.716600 0.064531 0.750000 S\n",
"nsites": 14,
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"elements": [
"K",
"Mo",
"S"
],
"chemical_system": "K-Mo-S",
"density": 4.49511582131855,
"density_atomic": 0.044785059114158664,
"volume": 312.6042541177297,
"volume_molar": 13.446763003369842,
"formula_full": "K2 Mo6 S6",
"formula_reduced": "K(MoS)3",
"formula_anonymous": "AB3C3",
"energy": -106.30319753,
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"updated_at": "2021-11-28T01:36:12.636000Z",
"spacegroup": 176
},
{
"id": "mp-1235004",
"created_at": "2022-09-04T14:43:22.193432Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.518282 0.041606 2.915552\n-0.039866 0.013100 -7.168322\n0.106383 -14.547960 0.028884\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.098024 0.441303 0.430448 Sm\n0.910555 0.575685 0.954031 Sm\n0.068093 0.100331 0.639202 Mg\n0.587411 0.777388 0.271642 Mo\n0.423092 0.218706 0.776109 Mo\n0.502334 0.748549 0.035670 I\n0.510154 0.262316 0.527769 I\n0.750988 0.291269 0.192654 I\n0.234311 0.684766 0.695000 I\n0.163139 0.954206 0.312191 I\n0.837005 0.055240 0.824847 I\n0.744910 0.855801 0.516331 I\n0.233731 0.137750 0.051058 I\n0.391916 0.693000 0.152080 O\n0.605565 0.295753 0.649227 O\n0.264444 0.627112 0.970010 O\n0.746477 0.400485 0.468219 O\n0.590782 0.538972 0.027866 O\n0.406688 0.462189 0.527949 O\n0.753185 0.031209 0.181117 O\n0.242616 0.953162 0.677288 O\n0.913029 0.405770 0.094930 O\n0.075903 0.559713 0.596545 O\n0.938729 0.380053 0.286268 O\n0.053801 0.605896 0.788119 O\n0.429954 0.987135 0.290144 O\n0.568419 0.014920 0.792839 O\n0.238630 0.191807 0.376600 O\n0.765835 0.814888 0.882454 O\n0.108179 0.775524 0.409626 O\n0.887594 0.232160 0.920287 O\n0.520875 0.913556 0.522679 O\n0.466211 0.088272 0.043869 O\n0.797333 0.863107 0.644821 O\n0.233765 0.183679 0.173721 O\n0.960912 0.120862 0.516991 O\n0.035955 0.876362 0.040601 O\n0.768776 0.925250 0.364303 O\n0.237512 0.085718 0.859853 O\n0.391866 0.601583 0.339198 O\n0.614605 0.411141 0.839016 O\n0.727360 0.642314 0.229486 O\n0.254892 0.326211 0.717184 O\n",
"nsites": 43,
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"elements": [
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"Mo",
"I",
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],
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"density": 4.903387142594179,
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"volume": 681.4082495650794,
"volume_molar": 9.543107892804922,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
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"energy": -257.12778755,
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"updated_at": "2021-11-28T01:36:05.777000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:43:22.201730Z",
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"elements": [
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],
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"density": 6.895580436812933,
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"volume_molar": 9.886075461310691,
"formula_full": "Hg40 N40 O60",
"formula_reduced": "Hg2N2O3",
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"energy": -686.38823644,
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"updated_at": "2021-11-28T01:36:10.448000Z",
"spacegroup": 96
},
{
"id": "mp-753835",
"created_at": "2022-09-04T14:43:22.209426Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-2.908030 2.907931 4.148909\n3.061302 -3.061309 4.349434\n6.204325 6.204227 -0.000079\nLi Mn O F\n4 8 12 4\ndirect\n0.970097 0.999578 0.021188 Li\n0.470109 0.999578 0.228810 Li\n0.529895 0.500422 0.521192 Li\n0.029902 0.500422 0.728813 Li\n0.747445 0.000386 0.635259 Mn\n0.252562 0.499618 0.114752 Mn\n0.000005 0.249995 0.375004 Mn\n0.999992 0.750005 0.375002 Mn\n0.752554 0.499610 0.135247 Mn\n0.247445 0.000388 0.614760 Mn\n0.499998 0.250002 0.875005 Mn\n0.499988 0.749997 0.874998 Mn\n0.799030 0.501511 0.382083 O\n0.200974 0.998488 0.367923 O\n0.299047 0.501509 0.867912 O\n0.700950 0.998487 0.882095 O\n0.506601 0.285545 0.101159 O\n0.004165 0.713771 0.148715 O\n0.504186 0.713757 0.101274 O\n0.993401 0.214456 0.601168 O\n0.006584 0.285539 0.148830 O\n0.493418 0.214462 0.648840 O\n0.495830 0.786231 0.648724 O\n0.995821 0.786245 0.601283 O\n0.720895 0.002780 0.370978 F\n0.279088 0.497258 0.379005 F\n0.220909 0.002741 0.879009 F\n0.779110 0.497221 0.870973 F\n",
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"F"
],
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"volume": 314.5462111259496,
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"formula_full": "Li4 Mn8 O12 F4",
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{
"id": "mp-559670",
"created_at": "2022-09-04T14:43:22.225043Z",
"structure_string": "K4 Ba4 Y4 Si8 O28\n1.0\n5.787333 0.000000 0.000000\n0.000000 9.885541 0.000000\n0.000000 6.538637 12.835347\nK Ba Y Si O\n4 4 4 8 28\ndirect\n0.763862 0.006501 0.361694 K\n0.263862 0.993499 0.138306 K\n0.736138 0.006501 0.861694 K\n0.236138 0.993499 0.638306 K\n0.269014 0.534850 0.328307 Ba\n0.230986 0.534850 0.828307 Ba\n0.730986 0.465150 0.671693 Ba\n0.769014 0.465150 0.171693 Ba\n0.240480 0.739482 0.021193 Y\n0.759520 0.260518 0.978807 Y\n0.259520 0.739482 0.521193 Y\n0.740480 0.260518 0.478807 Y\n0.228341 0.326480 0.621381 Si\n0.744969 0.828892 0.646093 Si\n0.255031 0.171108 0.353907 Si\n0.755031 0.828892 0.146093 Si\n0.771659 0.673520 0.378619 Si\n0.728341 0.673520 0.878619 Si\n0.244969 0.171108 0.853907 Si\n0.271659 0.326480 0.121381 Si\n0.999302 0.258132 0.849132 O\n0.242310 0.480353 0.637978 O\n0.464990 0.701106 0.907897 O\n0.760274 0.008786 0.064527 O\n0.742310 0.519647 0.862022 O\n0.535010 0.298894 0.092103 O\n0.500698 0.258132 0.349132 O\n0.796892 0.821852 0.763652 O\n0.580522 0.676759 0.460598 O\n0.260274 0.991214 0.435473 O\n0.703108 0.821852 0.263652 O\n0.499302 0.741868 0.650868 O\n0.296892 0.178148 0.736348 O\n0.080522 0.323241 0.039402 O\n0.461554 0.263529 0.873074 O\n0.961554 0.736471 0.626926 O\n0.035010 0.701106 0.407897 O\n0.964990 0.298894 0.592103 O\n0.919478 0.676759 0.960598 O\n0.538446 0.736471 0.126926 O\n0.203108 0.178148 0.236348 O\n0.038446 0.263529 0.373074 O\n0.000698 0.741868 0.150868 O\n0.419478 0.323241 0.539402 O\n0.257690 0.480353 0.137978 O\n0.757690 0.519647 0.362022 O\n0.739726 0.008786 0.564527 O\n0.239726 0.991214 0.935473 O\n",
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"formula_full": "K4 Ba4 Y4 Si8 O28",
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{
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"structure_string": "Cd28 Sn4 N24\n1.0\n12.074151 0.000000 0.000000\n0.000000 6.498511 0.000000\n0.000000 0.000000 12.149578\nCd Sn N\n28 4 24\ndirect\n0.028413 0.726503 0.996895 Cd\n0.471587 0.773497 0.496895 Cd\n0.528413 0.773497 0.003105 Cd\n0.971587 0.726503 0.503105 Cd\n0.971587 0.273497 0.003105 Cd\n0.528413 0.226503 0.503105 Cd\n0.471587 0.226503 0.996895 Cd\n0.028413 0.273497 0.496895 Cd\n0.224344 0.735890 0.680922 Cd\n0.275656 0.764110 0.180922 Cd\n0.724344 0.764110 0.319078 Cd\n0.775656 0.735890 0.819078 Cd\n0.775656 0.264110 0.319078 Cd\n0.724344 0.235890 0.819078 Cd\n0.275656 0.235890 0.680922 Cd\n0.224344 0.264110 0.180922 Cd\n0.272972 0.513868 0.939790 Cd\n0.227028 0.986132 0.439790 Cd\n0.772972 0.986132 0.060210 Cd\n0.727028 0.513868 0.560210 Cd\n0.727028 0.486132 0.060210 Cd\n0.772972 0.013868 0.560210 Cd\n0.227028 0.013868 0.939790 Cd\n0.272972 0.486132 0.439790 Cd\n0.000000 0.510022 0.750000 Cd\n0.500000 0.989978 0.250000 Cd\n0.000000 0.489978 0.250000 Cd\n0.500000 0.010022 0.750000 Cd\n0.000000 0.019782 0.750000 Sn\n0.500000 0.480218 0.250000 Sn\n0.000000 0.980218 0.250000 Sn\n0.500000 0.519782 0.750000 Sn\n0.107309 0.802844 0.826581 N\n0.392691 0.697156 0.326581 N\n0.607309 0.697156 0.173419 N\n0.892691 0.802844 0.673419 N\n0.892691 0.197156 0.173419 N\n0.607309 0.302844 0.673419 N\n0.392691 0.302844 0.826581 N\n0.107309 0.197156 0.326581 N\n0.153331 0.705210 0.511148 N\n0.346669 0.794790 0.011148 N\n0.653331 0.794790 0.488852 N\n0.846669 0.705210 0.988852 N\n0.846669 0.294790 0.488852 N\n0.653331 0.205210 0.988852 N\n0.346669 0.205210 0.511148 N\n0.153331 0.294790 0.011148 N\n0.406120 0.739553 0.665755 N\n0.093880 0.760447 0.165755 N\n0.906120 0.760447 0.334245 N\n0.593880 0.739553 0.834245 N\n0.593880 0.260447 0.334245 N\n0.906120 0.239553 0.834245 N\n0.093880 0.239553 0.665755 N\n0.406120 0.260447 0.165755 N\n",
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{
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"structure_string": "La8 Si8 P24\n1.0\n5.722235 0.000000 0.000000\n0.000000 5.801050 0.000000\n0.000000 0.000000 25.793792\nLa Si P\n8 8 24\ndirect\n0.002127 0.999855 0.591505 La\n0.002127 0.499855 0.908495 La\n0.997873 0.500145 0.091505 La\n0.497873 0.499855 0.408495 La\n0.997873 0.000145 0.408495 La\n0.502127 0.500145 0.591505 La\n0.502127 0.000145 0.908495 La\n0.497873 0.999855 0.091505 La\n0.919060 0.414927 0.707206 Si\n0.580940 0.414927 0.207206 Si\n0.919060 0.914927 0.792794 Si\n0.080940 0.085073 0.207206 Si\n0.419060 0.585073 0.792794 Si\n0.080940 0.585073 0.292794 Si\n0.419060 0.085073 0.707206 Si\n0.580940 0.914927 0.292794 Si\n0.251745 0.748496 0.000129 P\n0.026144 0.544267 0.786764 P\n0.526144 0.455733 0.713236 P\n0.026144 0.044267 0.713236 P\n0.495743 0.003596 0.373691 P\n0.495743 0.503596 0.126309 P\n0.248255 0.748496 0.500129 P\n0.748255 0.751504 0.500129 P\n0.473856 0.544267 0.286764 P\n0.504257 0.496404 0.873691 P\n0.748255 0.251504 0.999871 P\n0.995743 0.496404 0.373691 P\n0.004257 0.003596 0.873691 P\n0.526144 0.955733 0.786764 P\n0.973856 0.455733 0.213236 P\n0.751745 0.251504 0.499871 P\n0.504257 0.996404 0.626309 P\n0.004257 0.503596 0.626309 P\n0.473856 0.044267 0.213236 P\n0.973856 0.955733 0.286764 P\n0.995743 0.996404 0.126309 P\n0.248255 0.248496 0.999871 P\n0.251745 0.248496 0.499871 P\n0.751745 0.751504 0.000129 P\n",
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}
]
}