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{
"id": "mp-1018156",
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"structure_string": "Hf2 Cd1\n1.0\n-1.640673 1.640673 6.135992\n1.640673 -1.640673 6.135992\n1.640673 1.640673 -6.135992\nHf Cd\n2 1\ndirect\n0.668548 0.668548 0.000000 Hf\n0.331452 0.331452 0.000000 Hf\n0.000000 0.000000 0.000000 Cd\n",
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{
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"formula_full": "Sc4 Ge19 Rh6",
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"updated_at": "2021-11-28T01:38:28.244000Z",
"spacegroup": 197
},
{
"id": "mp-10142",
"created_at": "2022-09-04T14:48:07.099490Z",
"structure_string": "Ta3 B4\n1.0\n-1.572998 1.655081 7.034996\n1.572998 -1.655081 7.034996\n1.572998 1.655081 -7.034996\nTa B\n3 4\ndirect\n0.000000 0.500000 0.500000 Ta\n0.185262 0.185262 0.000000 Ta\n0.814738 0.814738 0.000000 Ta\n0.366523 0.366523 0.000000 B\n0.633477 0.633477 0.000000 B\n0.435759 0.935759 0.500000 B\n0.564241 0.064241 0.500000 B\n",
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"elements": [
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"updated_at": "2021-11-28T01:38:28.244000Z",
"spacegroup": 71
},
{
"id": "mp-1184843",
"created_at": "2022-09-04T14:48:10.139147Z",
"structure_string": "Ho1 Pa1 Tc2\n1.0\n0.000000 3.421419 3.421419\n3.421419 0.000000 3.421419\n3.421419 3.421419 0.000000\nHo Pa Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
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"updated_at": "2021-11-28T01:38:28.245000Z",
"spacegroup": 225
},
{
"id": "mp-1175490",
"created_at": "2022-09-04T14:48:11.156617Z",
"structure_string": "Li7 Mn5 O12\n1.0\n1.497833 -2.594323 0.000000\n1.497833 2.594323 0.000000\n0.000000 0.000000 29.530081\nLi Mn O\n7 5 12\ndirect\n0.666667 0.333333 0.075147 Li\n0.000000 0.000000 0.250336 Li\n0.333333 0.666667 0.416573 Li\n0.666667 0.333333 0.583427 Li\n0.000000 0.000000 0.749664 Li\n0.333333 0.666667 0.924853 Li\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.833173 Mn\n0.333333 0.666667 0.166827 Mn\n0.666667 0.333333 0.333317 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.666683 Mn\n0.666667 0.333333 0.204820 O\n0.000000 0.000000 0.371222 O\n0.333333 0.666667 0.537754 O\n0.666667 0.333333 0.704681 O\n0.000000 0.000000 0.866788 O\n0.333333 0.666667 0.042928 O\n0.666667 0.333333 0.957072 O\n0.000000 0.000000 0.133212 O\n0.333333 0.666667 0.295319 O\n0.666667 0.333333 0.462246 O\n0.000000 0.000000 0.628778 O\n0.333333 0.666667 0.795180 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.728223175711599,
"density_atomic": 0.10457531158699178,
"volume": 229.4996747873461,
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"formula_full": "Li7 Mn5 O12",
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"formula_anonymous": "A5B7C12",
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"updated_at": "2021-11-28T01:38:28.253000Z",
"spacegroup": 164
},
{
"id": "mp-1096223",
"created_at": "2022-09-04T14:48:10.440688Z",
"structure_string": "Ti1 Be1 Cu2\n1.0\n-7.967434 0.000000 -4.600000\n-7.799430 0.040588 4.309009\n-5.274755 7.181448 -0.063857\nTi Be Cu\n1 1 2\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Be\n0.771684 0.000000 0.000000 Cu\n0.228316 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Cu-Ti",
"density": 0.6070502072424695,
"density_atomic": 0.007948509669660478,
"volume": 503.2389927470342,
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"formula_full": "Ti1 Be1 Cu2",
"formula_reduced": "TiBeCu2",
"formula_anonymous": "ABC2",
"energy": -10.19049662,
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"updated_at": "2021-11-28T01:38:28.256000Z",
"spacegroup": 71
},
{
"id": "mp-1246712",
"created_at": "2022-09-04T14:48:10.477534Z",
"structure_string": "Si16 Ge16 N32\n1.0\n4.897403 0.000000 0.000000\n0.000000 10.853138 0.000000\n0.000000 0.000000 14.675672\nSi Ge N\n16 16 32\ndirect\n0.687984 0.989544 0.188866 Si\n0.187984 0.510456 0.811134 Si\n0.312016 0.489544 0.311134 Si\n0.812016 0.010456 0.688866 Si\n0.312016 0.010456 0.811134 Si\n0.812016 0.489544 0.188866 Si\n0.687984 0.510456 0.688866 Si\n0.187984 0.989544 0.311134 Si\n0.834876 0.249139 0.061126 Si\n0.334876 0.250861 0.938874 Si\n0.165124 0.749139 0.438874 Si\n0.665124 0.750861 0.561126 Si\n0.165124 0.750861 0.938874 Si\n0.665124 0.749139 0.061126 Si\n0.834876 0.250861 0.561126 Si\n0.334876 0.249139 0.438874 Si\n0.683784 0.961089 0.426008 Ge\n0.183784 0.538911 0.573992 Ge\n0.316216 0.461089 0.073992 Ge\n0.816216 0.038911 0.926008 Ge\n0.316216 0.038911 0.573992 Ge\n0.816216 0.461089 0.426008 Ge\n0.683784 0.538911 0.926008 Ge\n0.183784 0.961089 0.073992 Ge\n0.918405 0.232676 0.319174 Ge\n0.418405 0.267324 0.680826 Ge\n0.081595 0.732676 0.180826 Ge\n0.581595 0.767324 0.819174 Ge\n0.081595 0.767324 0.680826 Ge\n0.581595 0.732676 0.319174 Ge\n0.918405 0.267324 0.819174 Ge\n0.418405 0.232676 0.180826 Ge\n0.661799 0.478183 0.296461 N\n0.161799 0.021817 0.703539 N\n0.338201 0.978183 0.203539 N\n0.838201 0.521817 0.796461 N\n0.338201 0.521817 0.703539 N\n0.838201 0.978183 0.296461 N\n0.661799 0.021817 0.796461 N\n0.161799 0.478183 0.203539 N\n0.687963 0.272125 0.450716 N\n0.187963 0.227875 0.549284 N\n0.312037 0.772125 0.049284 N\n0.812037 0.727875 0.950716 N\n0.312037 0.727875 0.549284 N\n0.812037 0.772125 0.450716 N\n0.687963 0.227875 0.950716 N\n0.187963 0.272125 0.049284 N\n0.669328 0.371996 0.119900 N\n0.169328 0.128004 0.880100 N\n0.330672 0.871996 0.380100 N\n0.830672 0.628004 0.619900 N\n0.330672 0.628004 0.880100 N\n0.830672 0.871996 0.119900 N\n0.669328 0.128004 0.619900 N\n0.169328 0.371996 0.380100 N\n0.727165 0.128837 0.130139 N\n0.227165 0.371163 0.869861 N\n0.272835 0.628837 0.369861 N\n0.772835 0.871163 0.630139 N\n0.272835 0.871163 0.869861 N\n0.772835 0.628837 0.130139 N\n0.727165 0.371163 0.630139 N\n0.227165 0.128837 0.369861 N\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Ge-N-Si",
"density": 4.38490015911989,
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"volume": 780.0441153360939,
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"formula_full": "Si16 Ge16 N32",
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"energy": -465.23861378,
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"spacegroup": 61
},
{
"id": "mp-530985",
"created_at": "2022-09-04T14:48:12.275403Z",
"structure_string": "La20 Mn18 O60\n1.0\n7.361436 0.018082 8.220127\n-7.828775 9.151452 24.884011\n-0.047280 0.034026 18.178013\nLa Mn O\n20 18 60\ndirect\n0.008382 0.147362 0.245216 La\n0.015630 0.349764 0.245770 La\n0.000377 0.554239 0.243897 La\n0.498308 0.155873 0.247848 La\n0.980364 0.738963 0.276621 La\n0.501683 0.354449 0.230259 La\n0.996949 0.945227 0.271828 La\n0.984370 0.450236 0.754230 La\n0.519952 0.563622 0.219468 La\n0.500532 0.054503 0.743586 La\n0.991618 0.652638 0.754784 La\n0.499468 0.745498 0.256414 La\n0.480048 0.236377 0.780532 La\n0.479954 0.945758 0.261657 La\n0.498317 0.445551 0.769741 La\n0.019636 0.061037 0.723379 La\n0.501692 0.644127 0.752152 La\n0.999623 0.245761 0.756103 La\n0.520046 0.854242 0.738343 La\n0.003050 0.854773 0.728172 La\n0.998580 0.999778 0.001214 Mn\n0.003755 0.204977 0.990467 Mn\n0.000000 0.400000 -0.000000 Mn\n0.504316 0.000394 0.995810 Mn\n0.996245 0.595024 0.009533 Mn\n0.996246 0.097406 0.504407 Mn\n0.506968 0.203238 0.993319 Mn\n0.001420 0.800222 0.998787 Mn\n0.996439 0.299640 0.502673 Mn\n0.003561 0.500360 0.497327 Mn\n0.493032 0.596762 0.006682 Mn\n0.497697 0.095676 0.507491 Mn\n0.003755 0.702594 0.495593 Mn\n0.495684 0.799606 0.004191 Mn\n0.502810 0.300220 0.496977 Mn\n0.497190 0.499780 0.503023 Mn\n0.502303 0.704324 0.492509 Mn\n0.500000 0.900000 0.500000 Mn\n0.243810 0.076964 0.221862 O\n0.290121 0.189610 0.183284 O\n0.196623 0.246865 0.278517 O\n0.431321 0.017461 0.321735 O\n0.258327 0.384759 0.204888 O\n0.213485 0.466494 0.249197 O\n0.440165 0.213083 0.329105 O\n0.723954 0.073194 0.231298 O\n0.071288 0.177226 0.679213 O\n0.280780 0.593646 0.180676 O\n0.215565 0.005795 0.823049 O\n0.783832 0.192967 0.176961 O\n0.213132 0.662680 0.256039 O\n0.429230 0.422110 0.319677 O\n0.713812 0.263076 0.251741 O\n0.941813 0.040006 0.288310 O\n0.085615 0.380986 0.667199 O\n0.284599 0.138590 0.746319 O\n0.298398 0.798347 0.167106 O\n0.219149 0.208292 0.819152 O\n0.787152 0.393675 0.176033 O\n0.206538 0.860678 0.259170 O\n0.426447 0.623955 0.322367 O\n0.719024 0.465515 0.243814 O\n0.932031 0.224037 0.316720 O\n0.067969 0.575963 0.683280 O\n0.280976 0.334485 0.756186 O\n0.573553 0.176045 0.677633 O\n0.304698 0.990368 0.169148 O\n0.212848 0.406325 0.823967 O\n0.780851 0.591708 0.180848 O\n0.701602 0.001653 0.832894 O\n0.424190 0.817926 0.328166 O\n0.715401 0.661410 0.253681 O\n0.914385 0.419014 0.332801 O\n0.058187 0.759994 0.711690 O\n0.286188 0.536924 0.748259 O\n0.570770 0.377890 0.680323 O\n0.786868 0.137320 0.743961 O\n0.216168 0.607033 0.823039 O\n0.784435 0.794205 0.176951 O\n0.719220 0.206354 0.819324 O\n0.711348 0.865793 0.248668 O\n0.928712 0.622774 0.320787 O\n0.065967 0.977007 0.686689 O\n0.276046 0.726806 0.768702 O\n0.559835 0.586917 0.670895 O\n0.786515 0.333506 0.750803 O\n0.218883 0.811310 0.813502 O\n0.781117 0.988690 0.186498 O\n0.741673 0.415241 0.795112 O\n0.934033 0.822993 0.313311 O\n0.288652 0.934207 0.751332 O\n0.568679 0.782539 0.678265 O\n0.803377 0.553135 0.721483 O\n0.709879 0.610390 0.816716 O\n0.575810 0.982074 0.671834 O\n0.756190 0.723036 0.778138 O\n0.695302 0.809632 0.830852 O\n0.793462 0.939322 0.740830 O\n",
"nsites": 98,
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"elements": [
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],
"chemical_system": "La-Mn-O",
"density": 6.421748535673824,
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"volume": 1222.299305288352,
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"formula_full": "La20 Mn18 O60",
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"spacegroup": 2
},
{
"id": "mp-1188027",
"created_at": "2022-09-04T14:48:04.855676Z",
"structure_string": "Zr3 Mn1\n1.0\n4.373220 0.000000 0.000000\n0.000000 4.373220 0.000000\n0.000000 0.000000 4.373220\nZr Mn\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n",
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{
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"formula_full": "Yb2 In4 Au2",
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{
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"structure_string": "Ac2 Zn1 Si1\n1.0\n0.000000 3.870578 3.870578\n3.870578 0.000000 3.870578\n3.870578 3.870578 0.000000\nAc Zn Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n",
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},
{
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"created_at": "2022-09-04T14:48:06.744831Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n3.003184 -5.201667 0.000000\n3.003184 5.201667 0.000000\n0.000000 0.000000 9.778898\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.902844 Li\n0.000000 0.000000 0.988602 Li\n0.000000 0.000000 0.488602 Li\n0.666667 0.333333 0.402844 Li\n0.170257 0.829743 0.213245 Fe\n0.170257 0.340515 0.213245 Fe\n0.659485 0.829743 0.213245 Fe\n0.340515 0.170257 0.713245 Fe\n0.829743 0.659485 0.713245 Fe\n0.829743 0.170257 0.713245 Fe\n0.333333 0.666667 0.486241 Sb\n0.666667 0.333333 0.986241 Sb\n0.167739 0.832261 0.595282 O\n0.036679 0.518340 0.347077 O\n0.333333 0.666667 0.106999 O\n0.000000 0.000000 0.302402 O\n0.000000 0.000000 0.802402 O\n0.167739 0.335478 0.595282 O\n0.481660 0.963321 0.347077 O\n0.481660 0.518340 0.347077 O\n0.335478 0.167739 0.095282 O\n0.664522 0.832261 0.595282 O\n0.518340 0.481660 0.847077 O\n0.518340 0.036679 0.847077 O\n0.666667 0.333333 0.606999 O\n0.832261 0.664522 0.095282 O\n0.963321 0.481660 0.847077 O\n0.832261 0.167739 0.095282 O\n",
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],
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"formula_full": "Li4 Fe6 Sb2 O16",
"formula_reduced": "Li2Fe3SbO8",
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"updated_at": "2021-11-28T01:38:28.266000Z",
"spacegroup": 186
}
]
}