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{
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"results": [
{
"id": "mp-5951",
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"structure_string": "Ce1 Mn1 Ni4\n1.0\n0.000000 3.467053 3.467053\n3.467053 0.000000 3.467053\n3.467053 3.467053 0.000000\nCe Mn Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Mn\n0.623795 0.623795 0.128614 Ni\n0.623795 0.128614 0.623795 Ni\n0.128614 0.623795 0.623795 Ni\n0.623795 0.623795 0.623795 Ni\n",
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"formula_full": "Ce1 Mn1 Ni4",
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{
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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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"elements": [
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"volume": 684.4860621491619,
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"formula_full": "Li8 Ti8 Fe10 O36",
"formula_reduced": "Li4Ti4Fe5O18",
"formula_anonymous": "A4B4C5D18",
"energy": -491.39042088,
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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",
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"O"
],
"chemical_system": "Ca-K-Nb-O-W",
"density": 5.653715515516518,
"density_atomic": 0.07533975034469118,
"volume": 132.7320565073342,
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"formula_full": "K1 Ca1 Nb1 W1 O6",
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"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:36:58.639000Z",
"spacegroup": 216
},
{
"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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"spacegroup": 225
},
{
"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",
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"energy": -700.1733208599999,
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{
"id": "mp-1104590",
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"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",
"nsites": 14,
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"volume": 276.21961862211504,
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"formula_full": "Mn2 I4 O8",
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"spacegroup": 14
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{
"id": "mp-1650552",
"created_at": "2022-09-04T14:45:17.667989Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-0.151379 -0.000543 5.231370\n-4.741690 8.572573 -2.139605\n-9.638354 -0.002181 0.954007\nLi Mn Co O\n14 8 2 24\ndirect\n0.833325 0.166676 0.166686 Li\n0.333323 0.166676 0.666683 Li\n0.566840 0.666655 0.919241 Li\n0.099827 0.666671 0.414073 Li\n0.083341 0.166830 0.416616 Li\n0.583244 0.166508 0.916757 Li\n0.412176 0.325931 0.086466 Li\n0.913983 0.325935 0.587518 Li\n0.254469 0.007437 0.246887 Li\n0.752671 0.007420 0.745830 Li\n0.005136 0.499760 0.999251 Li\n0.494900 0.499853 0.500788 Li\n0.171749 0.833488 0.832539 Li\n0.661552 0.833574 0.334054 Li\n0.000070 0.999992 0.999999 Mn\n0.499851 0.999501 0.500228 Mn\n0.666589 0.333333 0.333351 Mn\n0.166817 0.333828 0.833114 Mn\n0.248208 0.496927 0.251628 Mn\n0.748143 0.496189 0.751768 Mn\n0.418462 0.836398 0.081696 Mn\n0.918551 0.837149 0.581549 Mn\n0.833348 0.666661 0.166659 Co\n0.333342 0.666672 0.666665 Co\n0.480747 0.167028 0.298802 O\n0.980303 0.166211 0.799167 O\n0.185914 0.166310 0.034550 O\n0.686362 0.167125 0.534188 O\n0.217072 0.666614 0.052795 O\n0.683446 0.666666 0.563568 O\n0.983218 0.666661 0.769775 O\n0.449621 0.666710 0.280515 O\n0.014615 0.340119 0.223754 O\n0.513775 0.339878 0.723735 O\n0.341319 0.993216 0.897145 O\n0.840699 0.993306 0.397116 O\n0.825976 0.340023 0.936206 O\n0.325343 0.340116 0.436187 O\n0.152892 0.993441 0.609592 O\n0.652075 0.993193 0.109583 O\n0.646869 0.500843 0.132122 O\n0.141579 0.498750 0.632616 O\n0.812661 0.832457 0.966100 O\n0.309424 0.834469 0.464789 O\n0.357238 0.498866 0.868534 O\n0.854005 0.500858 0.367231 O\n0.525114 0.834595 0.700693 O\n0.019822 0.832480 0.201194 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
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{
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"structure_string": "U2 P3\n1.0\n8.250859 0.000000 0.000000\n0.000000 8.250859 0.000000\n0.000000 0.000000 31.371657\nU P\n2 3\ndirect\n0.500000 0.500000 0.284012 U\n0.500000 0.500000 0.715988 U\n0.500000 0.500000 0.641843 P\n0.500000 0.500000 0.358157 P\n0.500000 0.500000 0.000000 P\n",
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{
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"structure_string": "Ba2 Lu1 Sb1 O6\n1.0\n0.000000 4.702391 4.702391\n4.702391 0.000000 4.702391\n4.702391 4.702391 0.000000\nBa Lu Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
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}