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{
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{
"id": "mp-770834",
"created_at": "2022-09-04T14:39:35.716735Z",
"structure_string": "Li20 Fe4 O16\n1.0\n6.824551 0.000000 0.000000\n0.000000 5.535905 0.000000\n0.000000 3.134378 10.776929\nLi Fe O\n20 4 16\ndirect\n0.284943 0.617464 0.786226 Li\n0.529055 0.638893 0.578025 Li\n0.252552 0.320627 0.163006 Li\n0.478832 0.365729 0.936828 Li\n0.978832 0.634271 0.563172 Li\n0.971443 0.096086 0.297944 Li\n0.029055 0.361107 0.921975 Li\n0.784943 0.382536 0.713774 Li\n0.471443 0.903914 0.202056 Li\n0.752552 0.679373 0.336994 Li\n0.247448 0.320627 0.663006 Li\n0.528557 0.096086 0.797944 Li\n0.215057 0.617464 0.286226 Li\n0.970945 0.638893 0.078025 Li\n0.028557 0.903914 0.702056 Li\n0.021168 0.365729 0.436828 Li\n0.521168 0.634271 0.063172 Li\n0.747448 0.679373 0.836994 Li\n0.470945 0.361107 0.421975 Li\n0.715057 0.382536 0.213774 Li\n0.256327 0.890218 0.439357 Fe\n0.756327 0.109782 0.060643 Fe\n0.243673 0.890218 0.939357 Fe\n0.743673 0.109782 0.560643 Fe\n0.241223 0.729907 0.613934 O\n0.770829 0.758943 0.645754 O\n0.524757 0.256339 0.115040 O\n0.965713 0.271614 0.120156 O\n0.270829 0.241057 0.854246 O\n0.741223 0.270093 0.886066 O\n0.465713 0.728386 0.379844 O\n0.024757 0.743661 0.384960 O\n0.975243 0.256339 0.615040 O\n0.534287 0.271614 0.620156 O\n0.258777 0.729907 0.113934 O\n0.729171 0.758943 0.145754 O\n0.034287 0.728386 0.879844 O\n0.475243 0.743661 0.884960 O\n0.229171 0.241057 0.354246 O\n0.758777 0.270093 0.386066 O\n",
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"elements": [
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"volume": 407.1530889367036,
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"formula_full": "Li20 Fe4 O16",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:39:47.036423Z",
"structure_string": "Dy2 Sb2 Pd2\n1.0\n2.302081 -3.987322 0.000000\n2.302081 3.987322 0.000000\n0.000000 0.000000 7.427888\nDy Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.495759 Dy\n0.000000 0.000000 0.995759 Dy\n0.333333 0.666667 0.722659 Sb\n0.666667 0.333333 0.222659 Sb\n0.666667 0.333333 0.830603 Pd\n0.333333 0.666667 0.330603 Pd\n",
"nsites": 6,
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"density": 9.514873537111033,
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"volume": 136.36322122600956,
"volume_molar": 13.686641878500822,
"formula_full": "Dy2 Sb2 Pd2",
"formula_reduced": "DySbPd",
"formula_anonymous": "ABC",
"energy": -34.29132985,
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"updated_at": "2021-11-28T01:34:23.425000Z",
"spacegroup": 186
},
{
"id": "mp-770627",
"created_at": "2022-09-04T14:39:34.731178Z",
"structure_string": "Li4 Mn2 Fe2 O8\n1.0\n-3.019296 3.046186 4.138768\n3.019296 -3.046186 4.138768\n3.019296 3.046186 -4.138768\nLi Mn Fe O\n4 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.757746 0.762518 0.504772 O\n0.221337 0.235717 0.985620 O\n0.757746 0.252974 0.995228 O\n0.750098 0.235717 0.514380 O\n0.249902 0.764283 0.485620 O\n0.242254 0.747026 0.004772 O\n0.778663 0.764283 0.014380 O\n0.242254 0.237482 0.495228 O\n",
"nsites": 16,
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],
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"volume": 152.26257963798085,
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"formula_full": "Li4 Mn2 Fe2 O8",
"formula_reduced": "Li2MnFeO4",
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"energy": -114.82205734,
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"spacegroup": 74
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{
"id": "mp-542933",
"created_at": "2022-09-04T14:39:19.678009Z",
"structure_string": "Tb2 Mg4 Cu18\n1.0\n2.503092 -4.335483 0.000000\n2.503092 4.335483 0.000000\n0.000000 0.000000 16.153908\nTb Mg Cu\n2 4 18\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.333333 0.666667 0.532128 Mg\n0.666667 0.333333 0.032128 Mg\n0.666667 0.333333 0.467872 Mg\n0.333333 0.666667 0.967872 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.167908 0.335816 0.123193 Cu\n0.832092 0.167908 0.623193 Cu\n0.335816 0.167908 0.623193 Cu\n0.664184 0.832092 0.123193 Cu\n0.167908 0.832092 0.123193 Cu\n0.832092 0.664184 0.876807 Cu\n0.832092 0.167908 0.876807 Cu\n0.832092 0.664184 0.623193 Cu\n0.335816 0.167908 0.876807 Cu\n0.664184 0.832092 0.376807 Cu\n0.167908 0.335816 0.376807 Cu\n0.167908 0.832092 0.376807 Cu\n",
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"formula_full": "Tb2 Mg4 Cu18",
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"spacegroup": 194
},
{
"id": "mp-1205368",
"created_at": "2022-09-04T14:39:24.273353Z",
"structure_string": "Zn4 W4 O16\n1.0\n3.876119 -5.505280 0.000000\n3.876119 5.505280 0.000000\n0.000000 0.000000 5.394438\nZn W O\n4 4 16\ndirect\n0.109942 0.390058 0.750000 Zn\n0.390058 0.109942 0.250000 Zn\n0.890058 0.609942 0.250000 Zn\n0.609942 0.890058 0.750000 Zn\n0.891749 0.108251 0.265474 W\n0.108251 0.891749 0.734526 W\n0.608251 0.391749 0.765474 W\n0.391749 0.608251 0.234526 W\n0.420404 0.079596 0.750000 O\n0.079596 0.420404 0.250000 O\n0.579596 0.920404 0.250000 O\n0.920404 0.579596 0.750000 O\n0.779336 0.220664 0.535466 O\n0.220664 0.779336 0.464534 O\n0.720664 0.279336 0.035466 O\n0.279336 0.720664 0.964534 O\n0.348263 0.348263 0.000000 O\n0.848263 0.848263 0.500000 O\n0.651737 0.651737 0.000000 O\n0.151737 0.151737 0.500000 O\n0.920225 0.079775 0.883226 O\n0.079775 0.920225 0.116774 O\n0.579775 0.420225 0.383226 O\n0.420225 0.579775 0.616774 O\n",
"nsites": 24,
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"formula_full": "Zn4 W4 O16",
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{
"id": "mp-555976",
"created_at": "2022-09-04T14:39:05.417643Z",
"structure_string": "Na8 Ti4 Si4 O20\n1.0\n4.867547 0.000000 0.000000\n0.000000 9.238200 0.000000\n0.000000 0.000000 9.963006\nNa Ti Si O\n8 4 4 20\ndirect\n0.005160 0.251347 0.503837 Na\n0.006529 0.500000 0.753442 Na\n0.993471 0.500000 0.253442 Na\n0.405893 0.000000 0.005403 Na\n0.994840 0.251347 0.003837 Na\n0.994840 0.748653 0.003837 Na\n0.594107 0.000000 0.505403 Na\n0.005160 0.748653 0.503837 Na\n0.532858 0.500000 0.998907 Ti\n0.973678 0.000000 0.785144 Ti\n0.026322 0.000000 0.285144 Ti\n0.467142 0.500000 0.498907 Ti\n0.504411 0.749963 0.749365 Si\n0.495589 0.250037 0.249365 Si\n0.504411 0.250037 0.749365 Si\n0.495589 0.749963 0.249365 Si\n0.639221 0.647526 0.134017 O\n0.251242 0.147453 0.184048 O\n0.740527 0.149181 0.314676 O\n0.821770 0.500000 0.498102 O\n0.646711 0.353425 0.864199 O\n0.353289 0.353425 0.364199 O\n0.639221 0.352474 0.134017 O\n0.251242 0.852547 0.184048 O\n0.646711 0.646575 0.864199 O\n0.353289 0.646575 0.364199 O\n0.850769 0.000000 0.947118 O\n0.259473 0.850819 0.814676 O\n0.360779 0.647526 0.634017 O\n0.259473 0.149181 0.814676 O\n0.748758 0.147453 0.684048 O\n0.740527 0.850819 0.314676 O\n0.149231 0.000000 0.447118 O\n0.748758 0.852547 0.684048 O\n0.178230 0.500000 0.998102 O\n0.360779 0.352474 0.634017 O\n",
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],
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"density": 2.9937805366007146,
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"volume": 448.0102039685064,
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"formula_full": "Na8 Ti4 Si4 O20",
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{
"id": "mp-3564",
"created_at": "2022-09-04T14:39:23.215299Z",
"structure_string": "Ba6 Sc12 O24\n1.0\n2.938670 4.963328 0.000000\n-2.938670 4.963328 0.000000\n0.000000 0.013130 20.740125\nBa Sc O\n6 12 24\ndirect\n0.942266 0.726576 0.137617 Ba\n0.273424 0.057734 0.362383 Ba\n0.057734 0.273424 0.862383 Ba\n0.726576 0.942266 0.637617 Ba\n0.607382 0.392618 0.250000 Ba\n0.392618 0.607382 0.750000 Ba\n0.958176 0.715845 0.447304 Sc\n0.284155 0.041824 0.052696 Sc\n0.041824 0.284155 0.552696 Sc\n0.715845 0.958176 0.947304 Sc\n0.616597 0.386965 0.070596 Sc\n0.613035 0.383403 0.429404 Sc\n0.383403 0.613035 0.929404 Sc\n0.386965 0.616597 0.570596 Sc\n0.939720 0.723311 0.304696 Sc\n0.276689 0.060280 0.195304 Sc\n0.060280 0.276689 0.695304 Sc\n0.723311 0.939720 0.804696 Sc\n0.817411 0.522222 0.375371 O\n0.477778 0.182589 0.124629 O\n0.182589 0.477778 0.624629 O\n0.522222 0.817411 0.875371 O\n0.073151 0.926849 0.250000 O\n0.926849 0.073151 0.750000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.130298 0.396888 0.248537 O\n0.603112 0.869702 0.251463 O\n0.869702 0.603112 0.751463 O\n0.396888 0.130298 0.748537 O\n0.270438 0.594261 0.376396 O\n0.405739 0.729562 0.123604 O\n0.729562 0.405739 0.623604 O\n0.594261 0.270438 0.876396 O\n0.292638 0.402544 0.496653 O\n0.597456 0.707362 0.003347 O\n0.250142 0.964117 0.618939 O\n0.035883 0.749858 0.881061 O\n0.749858 0.035883 0.381061 O\n0.964117 0.250142 0.118939 O\n0.402544 0.292638 0.996653 O\n0.707362 0.597456 0.503347 O\n",
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{
"id": "mp-1178024",
"created_at": "2022-09-04T14:39:27.850188Z",
"structure_string": "Li4 Cr4 O14\n1.0\n3.806006 7.043944 0.000000\n-3.806006 7.043944 0.000000\n0.000000 1.260892 5.794968\nLi Cr O\n4 4 14\ndirect\n0.757037 0.895932 0.892927 Li\n0.895932 0.757037 0.392927 Li\n0.104068 0.242963 0.607073 Li\n0.242963 0.104068 0.107073 Li\n0.195959 0.575431 0.877688 Cr\n0.575431 0.195959 0.377688 Cr\n0.424569 0.804041 0.622312 Cr\n0.804041 0.424569 0.122312 Cr\n0.698626 0.090430 0.605908 O\n0.090430 0.698626 0.105908 O\n0.025821 0.676598 0.692966 O\n0.676598 0.025821 0.192966 O\n0.277080 0.338554 0.947989 O\n0.338554 0.277080 0.447989 O\n0.661446 0.722920 0.552011 O\n0.722920 0.661446 0.052011 O\n0.323402 0.974179 0.807034 O\n0.974179 0.323402 0.307034 O\n0.909570 0.301374 0.894092 O\n0.301374 0.909570 0.394092 O\n0.404112 0.595888 0.750000 O\n0.595888 0.404112 0.250000 O\n",
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{
"id": "mp-1214977",
"created_at": "2022-09-04T14:39:24.568867Z",
"structure_string": "Ag4 C16 Br8 O8\n1.0\n5.817869 0.000000 0.000000\n0.000000 9.827713 0.000000\n0.000000 6.794825 11.104688\nAg C Br O\n4 16 8 8\ndirect\n0.786770 0.578150 0.495994 Ag\n0.213230 0.421850 0.504006 Ag\n0.286770 0.421850 0.004006 Ag\n0.713230 0.578150 0.995994 Ag\n0.369911 0.877503 0.500706 C\n0.630089 0.122497 0.499294 C\n0.869911 0.122497 0.999294 C\n0.130089 0.877503 0.000706 C\n0.840662 0.962925 0.091935 C\n0.159338 0.037075 0.908065 C\n0.340662 0.037075 0.408065 C\n0.659338 0.962925 0.591935 C\n0.738344 0.255827 0.999784 C\n0.261656 0.744173 0.000216 C\n0.238344 0.744173 0.500216 C\n0.761656 0.255827 0.499784 C\n0.972416 0.842954 0.092825 C\n0.027584 0.157046 0.907175 C\n0.472416 0.157046 0.407175 C\n0.527584 0.842954 0.592825 C\n0.946675 0.628760 0.222714 Br\n0.053325 0.371240 0.777286 Br\n0.446675 0.371240 0.277286 Br\n0.553325 0.628760 0.722714 Br\n0.620580 0.910279 0.214592 Br\n0.379420 0.089721 0.785408 Br\n0.120580 0.089721 0.285408 Br\n0.879420 0.910279 0.714592 Br\n0.855201 0.345109 0.024594 O\n0.144799 0.654891 0.975406 O\n0.355201 0.654891 0.475406 O\n0.644799 0.345109 0.524594 O\n0.474198 0.734346 0.023425 O\n0.525802 0.265654 0.976575 O\n0.974198 0.265654 0.476575 O\n0.025802 0.734346 0.523425 O\n",
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{
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{
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{
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"structure_string": "Na2 Li4 Ru12 O24\n1.0\n0.026652 0.011363 5.624114\n-9.510457 0.002068 -0.066595\n4.755883 -8.212422 -2.723156\nNa Li Ru O\n2 4 12 24\ndirect\n0.752623 0.984894 0.001110 Na\n0.247377 0.015106 0.998890 Na\n0.964397 0.328914 0.664813 Li\n0.035603 0.671086 0.335187 Li\n0.473632 0.338648 0.668041 Li\n0.526368 0.661352 0.331959 Li\n0.826378 0.335361 0.358351 Ru\n0.173622 0.664639 0.641649 Ru\n0.281907 0.344749 0.361391 Ru\n0.718093 0.655251 0.638609 Ru\n0.860385 0.362670 0.018822 Ru\n0.139615 0.637330 0.981178 Ru\n0.406042 0.355944 0.020280 Ru\n0.593958 0.644056 0.979720 Ru\n0.523185 0.985420 0.340032 Ru\n0.476815 0.014580 0.659968 Ru\n0.067771 0.976032 0.340169 Ru\n0.932229 0.023968 0.659831 Ru\n0.180074 0.120168 0.594317 O\n0.819926 0.879832 0.405683 O\n0.665740 0.142577 0.593781 O\n0.334260 0.857423 0.406219 O\n0.421942 0.828073 0.098173 O\n0.578058 0.171927 0.901827 O\n0.928576 0.796502 0.097729 O\n0.071424 0.203498 0.902271 O\n0.744663 0.897333 0.722739 O\n0.255337 0.102667 0.277261 O\n0.216751 0.902563 0.698642 O\n0.783249 0.097437 0.301358 O\n0.479371 0.298224 0.202915 O\n0.520629 0.701776 0.797085 O\n0.959314 0.276386 0.174254 O\n0.040686 0.723614 0.825746 O\n0.143609 0.412704 0.551657 O\n0.856391 0.587296 0.448343 O\n0.637074 0.401117 0.525787 O\n0.362926 0.598883 0.474213 O\n0.313997 0.448601 0.863397 O\n0.686003 0.551399 0.136603 O\n0.808025 0.473784 0.874884 O\n0.191975 0.526216 0.125116 O\n",
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}