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{
"id": "mp-1177296",
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"structure_string": "Li8 Ti8 Fe10 O36\n1.0\n9.269583 0.023540 0.026970\n0.065885 25.112377 -0.030432\n0.008627 -0.003600 2.940518\nLi Ti Fe O\n8 8 10 36\ndirect\n0.201875 0.983052 0.999353 Li\n0.194824 0.180627 0.999458 Li\n0.310638 0.682192 0.999686 Li\n0.300029 0.493652 0.996610 Li\n0.693886 0.510021 0.002179 Li\n0.691499 0.319496 0.000933 Li\n0.801977 0.820395 0.005501 Li\n0.798071 0.012840 0.999541 Li\n0.995773 0.099031 0.000935 Ti\n0.162430 0.807467 0.502716 Ti\n0.332283 0.311076 0.501303 Ti\n0.508136 0.597888 0.000492 Ti\n0.490974 0.401324 0.000550 Ti\n0.669342 0.688650 0.499606 Ti\n0.838926 0.192395 0.501202 Ti\n0.004319 0.900066 0.003660 Ti\n0.000526 0.503140 0.000160 Fe\n0.988290 0.312374 0.000282 Fe\n0.158501 0.586123 0.500081 Fe\n0.347058 0.084511 0.495609 Fe\n0.506862 0.805554 0.997556 Fe\n0.500141 0.999002 0.985837 Fe\n0.494008 0.194259 0.001477 Fe\n0.655294 0.915423 0.506859 Fe\n0.840071 0.414935 0.500886 Fe\n0.011861 0.688464 0.999933 Fe\n0.974208 0.415474 0.003996 O\n0.012578 0.582176 0.001799 O\n0.067849 0.943801 0.510554 O\n0.039413 0.156061 0.497245 O\n0.149484 0.665705 0.499013 O\n0.106227 0.759663 0.003606 O\n0.147186 0.502126 0.499052 O\n0.128276 0.299060 0.499482 O\n0.188716 0.857841 0.005669 O\n0.194341 0.080626 0.997558 O\n0.310071 0.579267 0.999444 O\n0.308915 0.362038 0.002110 O\n0.366343 0.791061 0.500191 O\n0.360494 0.001245 0.490022 O\n0.383497 0.261944 0.999874 O\n0.366513 0.164768 0.501283 O\n0.466214 0.654304 0.501766 O\n0.440098 0.445298 0.501758 O\n0.489610 0.074694 0.993103 O\n0.512763 0.924171 0.971353 O\n0.569515 0.554025 0.498241 O\n0.535311 0.345028 0.497509 O\n0.631517 0.836713 0.496860 O\n0.617347 0.739142 0.000572 O\n0.640809 0.996562 0.488638 O\n0.632665 0.208850 0.500848 O\n0.693211 0.639366 0.998108 O\n0.700432 0.417717 0.996237 O\n0.803912 0.918797 0.026697 O\n0.811152 0.143434 0.000565 O\n0.872576 0.701989 0.500940 O\n0.846989 0.491818 0.501671 O\n0.891964 0.242361 0.000142 O\n0.851912 0.337609 0.499877 O\n0.959910 0.844550 0.512446 O\n0.930385 0.056763 0.499374 O\n",
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"formula_full": "Li8 Ti8 Fe10 O36",
"formula_reduced": "Li4Ti4Fe5O18",
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"updated_at": "2021-11-28T01:37:00.402000Z",
"spacegroup": 1
},
{
"id": "mp-1519547",
"created_at": "2022-09-04T14:45:17.654816Z",
"structure_string": "K1 Ca1 Nb1 W1 O6\n1.0\n-0.000000 -4.048697 -4.048697\n4.048697 0.000000 -4.048697\n4.048697 -4.048697 -0.000000\nK Ca Nb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.751101 0.248899 0.248899 O\n0.248899 0.751101 0.751101 O\n0.751101 0.248899 0.751101 O\n0.248899 0.751101 0.248899 O\n0.751101 0.751101 0.248899 O\n0.248899 0.248899 0.751101 O\n",
"nsites": 10,
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"elements": [
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"Nb",
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],
"chemical_system": "Ca-K-Nb-O-W",
"density": 5.653715515516518,
"density_atomic": 0.07533975034469118,
"volume": 132.7320565073342,
"volume_molar": 7.993311276514406,
"formula_full": "K1 Ca1 Nb1 W1 O6",
"formula_reduced": "KCaNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.17558705,
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"updated_at": "2021-11-28T01:36:58.639000Z",
"spacegroup": 216
},
{
"id": "mp-21084",
"created_at": "2022-09-04T14:45:17.657261Z",
"structure_string": "In6 Ga2 Pt1 O8\n1.0\n0.000000 5.082307 5.082307\n5.082307 0.000000 5.082307\n5.082307 5.082307 0.000000\nIn Ga Pt O\n6 2 1 8\ndirect\n0.746762 0.746762 0.253238 In\n0.746762 0.253238 0.746762 In\n0.253238 0.746762 0.253238 In\n0.746762 0.253238 0.253238 In\n0.253238 0.746762 0.746762 In\n0.253238 0.253238 0.746762 In\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Pt\n0.358666 0.924003 0.358666 O\n0.641334 0.641334 0.075997 O\n0.641334 0.641334 0.641334 O\n0.075997 0.641334 0.641334 O\n0.358666 0.358666 0.358666 O\n0.924003 0.358666 0.358666 O\n0.358666 0.358666 0.924003 O\n0.641334 0.075997 0.641334 O\n",
"nsites": 17,
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"elements": [
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"Pt",
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],
"chemical_system": "Ga-In-O-Pt",
"density": 7.282410625059173,
"density_atomic": 0.06474947324894625,
"volume": 262.5503984355064,
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"formula_full": "In6 Ga2 Pt1 O8",
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"spacegroup": 225
},
{
"id": "mp-1188022",
"created_at": "2022-09-04T14:45:17.660383Z",
"structure_string": "Zr1 Mn1 Rh2\n1.0\n0.000000 3.192859 3.192859\n3.192859 0.000000 3.192859\n3.192859 3.192859 0.000000\nZr Mn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"elements": [
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"density": 8.978200235252528,
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"volume": 65.09823531422059,
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"formula_full": "Zr1 Mn1 Rh2",
"formula_reduced": "ZrMnRh2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:02.732000Z",
"spacegroup": 225
},
{
"id": "mp-13096",
"created_at": "2022-09-04T14:45:17.677147Z",
"structure_string": "Y6 Al2 Ni16\n1.0\n2.530260 -4.382539 0.000000\n2.530260 4.382539 0.000000\n0.000000 0.000000 16.640320\nY Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.333333 0.666667 0.952284 Y\n0.666667 0.333333 0.452284 Y\n0.666667 0.333333 0.047716 Y\n0.333333 0.666667 0.547716 Y\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.323607 0.161803 0.619806 Ni\n0.676393 0.838197 0.119806 Ni\n0.161803 0.838197 0.119806 Ni\n0.838197 0.676393 0.880194 Ni\n0.838197 0.161803 0.880194 Ni\n0.838197 0.676393 0.619806 Ni\n0.323607 0.161803 0.880194 Ni\n0.676393 0.838197 0.380194 Ni\n0.161803 0.323607 0.380194 Ni\n0.161803 0.838197 0.380194 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.161803 0.323607 0.119806 Ni\n0.838197 0.161803 0.619806 Ni\n",
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"formula_full": "Y6 Al2 Ni16",
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"energy": -144.84013047,
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"spacegroup": 194
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{
"id": "mp-582794",
"created_at": "2022-09-04T14:45:17.687639Z",
"structure_string": "Nd12 Ti16 O48\n1.0\n5.467115 0.000000 0.000000\n0.000000 7.648200 0.000000\n0.000000 0.000000 22.401762\nNd Ti O\n12 16 48\ndirect\n0.557795 0.250000 0.703046 Nd\n0.057795 0.750000 0.796954 Nd\n0.425883 0.250000 0.324125 Nd\n0.454192 0.750000 0.027563 Nd\n0.045808 0.750000 0.527563 Nd\n0.545808 0.250000 0.972437 Nd\n0.442205 0.750000 0.296954 Nd\n0.074117 0.250000 0.824125 Nd\n0.925883 0.750000 0.175875 Nd\n0.954192 0.250000 0.472437 Nd\n0.942205 0.250000 0.203046 Nd\n0.574117 0.750000 0.675875 Nd\n0.441322 0.498829 0.176799 Ti\n0.558678 0.501171 0.823201 Ti\n0.452428 0.511584 0.439008 Ti\n0.547572 0.011584 0.560992 Ti\n0.047572 0.988416 0.939008 Ti\n0.941322 0.998829 0.323201 Ti\n0.047572 0.511584 0.939008 Ti\n0.952428 0.488416 0.060992 Ti\n0.058678 0.498829 0.676799 Ti\n0.058678 0.001171 0.676799 Ti\n0.547572 0.488416 0.560992 Ti\n0.941322 0.501171 0.323201 Ti\n0.452428 0.988416 0.439008 Ti\n0.558678 0.998829 0.823201 Ti\n0.441322 0.001171 0.176799 Ti\n0.952428 0.011584 0.060992 Ti\n0.364154 0.438517 0.886661 O\n0.295786 0.040416 0.763255 O\n0.364154 0.061483 0.886661 O\n0.795786 0.540416 0.736745 O\n0.160642 0.750000 0.938202 O\n0.204214 0.459584 0.263255 O\n0.247713 0.038387 0.012435 O\n0.121235 0.467589 0.141774 O\n0.839358 0.250000 0.061798 O\n0.996705 0.250000 0.685248 O\n0.135846 0.061483 0.386661 O\n0.704214 0.540416 0.236745 O\n0.650879 0.250000 0.806868 O\n0.252287 0.461613 0.512435 O\n0.747713 0.961613 0.487565 O\n0.752287 0.961613 0.987565 O\n0.121235 0.032411 0.141774 O\n0.752287 0.538387 0.987565 O\n0.864154 0.561483 0.613339 O\n0.878765 0.967589 0.858226 O\n0.864154 0.938517 0.613339 O\n0.621235 0.532411 0.358226 O\n0.496705 0.750000 0.814752 O\n0.635846 0.938517 0.113339 O\n0.660642 0.250000 0.561798 O\n0.252287 0.038387 0.512435 O\n0.795786 0.959584 0.736745 O\n0.378765 0.032411 0.641774 O\n0.467285 0.750000 0.569796 O\n0.349121 0.750000 0.193132 O\n0.635846 0.561483 0.113339 O\n0.003295 0.750000 0.314752 O\n0.295786 0.459584 0.763255 O\n0.032715 0.750000 0.069796 O\n0.150879 0.750000 0.693132 O\n0.532715 0.250000 0.430204 O\n0.747713 0.538387 0.487565 O\n0.967285 0.250000 0.930204 O\n0.247713 0.461613 0.012435 O\n0.204214 0.040416 0.263255 O\n0.378765 0.467589 0.641774 O\n0.135846 0.438517 0.386661 O\n0.849121 0.250000 0.306868 O\n0.878765 0.532411 0.858226 O\n0.503295 0.250000 0.185248 O\n0.704214 0.959584 0.236745 O\n0.339358 0.750000 0.438202 O\n0.621235 0.967589 0.358226 O\n",
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"volume": 936.6980678669177,
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"formula_full": "Nd12 Ti16 O48",
"formula_reduced": "Nd3Ti4O12",
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"energy": -700.1733208599999,
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"spacegroup": 62
},
{
"id": "mp-15217",
"created_at": "2022-09-04T14:45:17.700931Z",
"structure_string": "Rb4 Ta2 Ag2 S8\n1.0\n0.000000 6.983479 12.049813\n3.002820 0.000000 12.049813\n3.002820 6.983479 0.000000\nRb Ta Ag S\n4 2 2 8\ndirect\n0.429172 0.429172 0.070828 Rb\n0.820828 0.820828 0.179172 Rb\n0.070828 0.070828 0.429172 Rb\n0.179172 0.179172 0.820828 Rb\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.744254 0.366780 0.059632 S\n0.829333 0.059632 0.366780 S\n0.059632 0.829333 0.744254 S\n0.366780 0.744254 0.829333 S\n0.505746 0.883220 0.190368 S\n0.883220 0.505746 0.420667 S\n0.190368 0.420667 0.505746 S\n0.420667 0.190368 0.883220 S\n",
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"volume": 505.37230007102437,
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"formula_full": "Rb4 Ta2 Ag2 S8",
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{
"id": "mp-1104590",
"created_at": "2022-09-04T14:45:17.706411Z",
"structure_string": "Mn2 I4 O8\n1.0\n7.539815 0.000000 0.000000\n0.000000 6.166006 0.000000\n0.000000 3.204800 5.941415\nMn I O\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.939156 0.644073 0.607456 I\n0.439156 0.355927 0.892544 I\n0.060844 0.355927 0.392544 I\n0.560844 0.644073 0.107456 I\n0.559494 0.936789 0.794376 O\n0.059494 0.063211 0.705624 O\n0.440506 0.063211 0.205624 O\n0.940506 0.936789 0.294376 O\n0.413074 0.677700 0.611775 O\n0.913074 0.322300 0.888225 O\n0.586926 0.322300 0.388225 O\n0.086926 0.677700 0.111775 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:45:18.866492Z",
"structure_string": "Ba2 Re2 H18\n1.0\n10.061040 0.000000 0.000000\n0.000000 3.808862 0.000000\n0.000000 0.245801 5.235390\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.250000 0.565571 0.530503 Re\n0.750000 0.434429 0.469497 Re\n0.250000 0.607077 0.848884 H\n0.750000 0.392923 0.151116 H\n0.405255 0.496837 0.655519 H\n0.905255 0.503163 0.344481 H\n0.594745 0.503163 0.344481 H\n0.094745 0.496837 0.655519 H\n0.250000 0.132655 0.997950 H\n0.750000 0.867345 0.002050 H\n0.336868 0.944694 0.538351 H\n0.836868 0.055306 0.461649 H\n0.663132 0.055306 0.461649 H\n0.163132 0.944694 0.538351 H\n0.250000 0.013237 0.124030 H\n0.750000 0.986763 0.875970 H\n0.359682 0.520335 0.274533 H\n0.859682 0.479665 0.725467 H\n0.640318 0.479665 0.725467 H\n0.140318 0.520335 0.274533 H\n",
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