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{
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{
"id": "mp-558159",
"created_at": "2022-09-04T14:42:23.764422Z",
"structure_string": "Ba4 Ti8 O20\n1.0\n3.945251 0.000000 0.000000\n0.000000 10.523003 0.000000\n0.000000 0.000000 11.009399\nBa Ti O\n4 8 20\ndirect\n0.250000 0.050941 0.178164 Ba\n0.750000 0.449059 0.678164 Ba\n0.250000 0.550941 0.321836 Ba\n0.750000 0.949059 0.821836 Ba\n0.750000 0.235714 0.397708 Ti\n0.750000 0.852067 0.407338 Ti\n0.250000 0.147933 0.592662 Ti\n0.750000 0.352067 0.092662 Ti\n0.750000 0.735714 0.102292 Ti\n0.250000 0.264286 0.897708 Ti\n0.250000 0.764286 0.602292 Ti\n0.250000 0.647933 0.907338 Ti\n0.750000 0.234212 0.220591 O\n0.250000 0.324561 0.068962 O\n0.750000 0.300653 0.916782 O\n0.750000 0.507359 0.149904 O\n0.250000 0.492641 0.850096 O\n0.250000 0.699347 0.083218 O\n0.250000 0.992641 0.649904 O\n0.250000 0.265788 0.720591 O\n0.750000 0.800653 0.583218 O\n0.250000 0.599650 0.575723 O\n0.750000 0.734212 0.279409 O\n0.250000 0.824561 0.431038 O\n0.750000 0.675439 0.931038 O\n0.750000 0.900350 0.075723 O\n0.750000 0.400350 0.424277 O\n0.750000 0.175439 0.568962 O\n0.250000 0.199347 0.416782 O\n0.750000 0.007359 0.350096 O\n0.250000 0.099650 0.924277 O\n0.250000 0.765788 0.779409 O\n",
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{
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"structure_string": "Ir1\n1.0\n0.000000 1.937864 1.937864\n1.937864 0.000000 1.937864\n1.937864 1.937864 0.000000\nIr\n1\ndirect\n0.000000 0.000000 0.000000 Ir\n",
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"updated_at": "2021-11-28T01:34:58.648000Z",
"spacegroup": 225
},
{
"id": "mp-1206127",
"created_at": "2022-09-04T14:45:22.499774Z",
"structure_string": "Ce1 Ru3 C1\n1.0\n4.185891 0.000000 0.000000\n0.000000 4.185891 0.000000\n0.000000 0.000000 4.185891\nCe Ru C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Ce1 Ru3 C1",
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"spacegroup": 221
},
{
"id": "mp-1202079",
"created_at": "2022-09-04T14:45:28.596525Z",
"structure_string": "Ti42 Mn50\n1.0\n7.221511 -11.645023 0.000000\n7.221511 11.645023 0.000000\n-11.556634 0.000000 7.362133\nTi Mn\n42 50\ndirect\n0.554510 0.945490 0.250000 Ti\n0.250000 0.554510 0.945490 Ti\n0.945490 0.250000 0.554510 Ti\n0.750000 0.445490 0.054510 Ti\n0.054510 0.750000 0.445490 Ti\n0.445490 0.054510 0.750000 Ti\n0.450744 0.226104 0.684392 Ti\n0.684392 0.450744 0.226104 Ti\n0.226104 0.684392 0.450744 Ti\n0.184392 0.726104 0.950744 Ti\n0.950744 0.184392 0.726104 Ti\n0.726104 0.950744 0.184392 Ti\n0.549256 0.773896 0.315608 Ti\n0.315608 0.549256 0.773896 Ti\n0.773896 0.315608 0.549256 Ti\n0.815608 0.273896 0.049256 Ti\n0.049256 0.815608 0.273896 Ti\n0.273896 0.049256 0.815608 Ti\n0.319110 0.434086 0.548787 Ti\n0.548787 0.319110 0.434086 Ti\n0.434086 0.548787 0.319110 Ti\n0.048787 0.934086 0.819110 Ti\n0.819110 0.048787 0.934086 Ti\n0.934086 0.819110 0.048787 Ti\n0.680890 0.565914 0.451213 Ti\n0.451213 0.680890 0.565914 Ti\n0.565914 0.451213 0.680890 Ti\n0.951213 0.065914 0.180890 Ti\n0.180890 0.951213 0.065914 Ti\n0.065914 0.180890 0.951213 Ti\n0.938818 0.457038 0.361971 Ti\n0.361971 0.938818 0.457038 Ti\n0.457038 0.361971 0.938818 Ti\n0.861971 0.957038 0.438818 Ti\n0.438818 0.861971 0.957038 Ti\n0.957038 0.438818 0.861971 Ti\n0.061182 0.542962 0.638029 Ti\n0.638029 0.061182 0.542962 Ti\n0.542962 0.638029 0.061182 Ti\n0.138029 0.042962 0.561182 Ti\n0.561182 0.138029 0.042962 Ti\n0.042962 0.561182 0.138029 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.188655 0.311345 0.250000 Mn\n0.250000 0.188655 0.311345 Mn\n0.311345 0.250000 0.188655 Mn\n0.750000 0.811345 0.688655 Mn\n0.688655 0.750000 0.811345 Mn\n0.811345 0.688655 0.750000 Mn\n0.805676 0.694324 0.250000 Mn\n0.250000 0.805676 0.694324 Mn\n0.694324 0.250000 0.805676 Mn\n0.750000 0.194324 0.305676 Mn\n0.305676 0.750000 0.194324 Mn\n0.194324 0.305676 0.750000 Mn\n0.193170 0.132404 0.428529 Mn\n0.428529 0.193170 0.132404 Mn\n0.132404 0.428529 0.193170 Mn\n0.928529 0.632404 0.693170 Mn\n0.693170 0.928529 0.632404 Mn\n0.632404 0.693170 0.928529 Mn\n0.806830 0.867596 0.571471 Mn\n0.571471 0.806830 0.867596 Mn\n0.867596 0.571471 0.806830 Mn\n0.071471 0.367596 0.306830 Mn\n0.306830 0.071471 0.367596 Mn\n0.367596 0.306830 0.071471 Mn\n0.019075 0.311415 0.427537 Mn\n0.427537 0.019075 0.311415 Mn\n0.311415 0.427537 0.019075 Mn\n0.927537 0.811415 0.519075 Mn\n0.519075 0.927537 0.811415 Mn\n0.811415 0.519075 0.927537 Mn\n0.980925 0.688585 0.572463 Mn\n0.572463 0.980925 0.688585 Mn\n0.688585 0.572463 0.980925 Mn\n0.072463 0.188585 0.480925 Mn\n0.480925 0.072463 0.188585 Mn\n0.188585 0.480925 0.072463 Mn\n0.265113 0.619027 0.615708 Mn\n0.615708 0.265113 0.619027 Mn\n0.619027 0.615708 0.265113 Mn\n0.115708 0.119027 0.765113 Mn\n0.765113 0.115708 0.119027 Mn\n0.119027 0.765113 0.115708 Mn\n0.734887 0.380973 0.384292 Mn\n0.384292 0.734887 0.380973 Mn\n0.380973 0.384292 0.734887 Mn\n0.884292 0.880973 0.234887 Mn\n0.234887 0.884292 0.880973 Mn\n0.880973 0.234887 0.884292 Mn\n",
"nsites": 92,
"nelements": 2,
"elements": [
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"chemical_system": "Mn-Ti",
"density": 6.37982899337374,
"density_atomic": 0.07429947499751513,
"volume": 1238.2321678999326,
"volume_molar": 8.105226531144943,
"formula_full": "Ti42 Mn50",
"formula_reduced": "Ti21Mn25",
"formula_anonymous": "A21B25",
"energy": -813.16263299,
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"updated_at": "2021-11-28T01:36:56.489000Z",
"spacegroup": 167
},
{
"id": "mp-1233325",
"created_at": "2022-09-04T14:47:57.376105Z",
"structure_string": "Ca1 Er4 Zr4 O14\n1.0\n2.911646 0.000000 2.066121\n-0.473522 7.795728 13.068017\n-0.473522 0.000000 13.068017\nCa Er Zr O\n1 4 4 14\ndirect\n0.197791 0.500000 0.648156 Ca\n0.949644 0.208051 0.069366 Er\n0.976237 0.000000 0.512329 Er\n0.949644 0.791949 0.485467 Er\n0.113057 0.500000 0.442379 Er\n0.019723 0.000000 0.989419 Zr\n0.030973 0.500000 0.985762 Zr\n0.009657 0.227498 0.517369 Zr\n0.009657 0.772502 0.972365 Zr\n0.268231 0.000000 0.115228 O\n0.203643 0.242098 0.157273 O\n0.236855 0.000000 0.631632 O\n0.336532 0.500000 0.082159 O\n0.229609 0.229293 0.655478 O\n0.229609 0.770707 0.114065 O\n0.703871 0.258476 0.389770 O\n0.770603 0.000000 0.864489 O\n0.824465 0.500000 0.337274 O\n0.740986 0.311779 0.815815 O\n0.740986 0.688221 0.439373 O\n0.203643 0.757902 0.641468 O\n0.818571 0.500000 0.841225 O\n0.703871 0.741524 0.906722 O\n",
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"formula_full": "Ca1 Er4 Zr4 O14",
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"spacegroup": 25
},
{
"id": "mp-1190625",
"created_at": "2022-09-04T14:40:43.534524Z",
"structure_string": "Li2 Ti6 O13\n1.0\n1.894725 7.767502 0.000000\n-1.894725 7.767502 0.000000\n0.000000 1.537733 9.104042\nLi Ti O\n2 6 13\ndirect\n0.949986 0.949986 0.753753 Li\n0.050014 0.050014 0.246247 Li\n0.114844 0.114844 0.904504 Ti\n0.885156 0.885156 0.095496 Ti\n0.167919 0.167919 0.564655 Ti\n0.832081 0.832081 0.435345 Ti\n0.230750 0.230750 0.228020 Ti\n0.769250 0.769250 0.771980 Ti\n0.000000 0.000000 0.000000 O\n0.237953 0.237953 0.758077 O\n0.762047 0.762047 0.241923 O\n0.073753 0.073753 0.711141 O\n0.926247 0.926247 0.288859 O\n0.296167 0.296167 0.426947 O\n0.703833 0.703833 0.573053 O\n0.130655 0.130655 0.387206 O\n0.869345 0.869345 0.612794 O\n0.354556 0.354556 0.112210 O\n0.645444 0.645444 0.887790 O\n0.160949 0.160949 0.093311 O\n0.839051 0.839051 0.906689 O\n",
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},
{
"id": "mp-1206269",
"created_at": "2022-09-04T14:47:25.914918Z",
"structure_string": "Er2 Si2 Os4 C2\n1.0\n1.917275 -5.576081 0.000000\n1.917275 5.576081 0.000000\n0.000000 0.000000 7.117474\nEr Si Os C\n2 2 4 2\ndirect\n0.546424 0.453576 0.250000 Er\n0.453576 0.546424 0.750000 Er\n0.268338 0.731662 0.250000 Si\n0.731662 0.268338 0.750000 Si\n0.835385 0.164615 0.057884 Os\n0.164615 0.835385 0.942116 Os\n0.164615 0.835385 0.557884 Os\n0.835385 0.164615 0.442116 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Er2 Si2 Os4 C2",
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{
"id": "mp-1197605",
"created_at": "2022-09-04T14:45:00.624619Z",
"structure_string": "Y10 Mn13 C18\n1.0\n-5.049092 5.049092 5.049092\n5.049092 -5.049092 5.049092\n5.049092 5.049092 -5.049092\nY Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Y\n0.750000 0.500000 0.250000 Y\n0.250000 0.750000 0.500000 Y\n0.250000 0.500000 0.750000 Y\n0.500000 0.250000 0.750000 Y\n0.750000 0.250000 0.500000 Y\n0.408613 0.000000 0.000000 Y\n0.000000 0.408613 0.000000 Y\n0.000000 0.000000 0.408613 Y\n0.591387 0.591387 0.591387 Y\n0.000000 0.000000 0.000000 Mn\n0.666254 0.819809 0.000000 Mn\n0.846445 0.180191 0.180191 Mn\n0.666254 0.000000 0.819809 Mn\n0.819809 0.666254 0.000000 Mn\n0.000000 0.666254 0.819809 Mn\n0.180191 0.846445 0.180191 Mn\n0.180191 0.180191 0.846445 Mn\n0.000000 0.819809 0.666254 Mn\n0.819809 0.000000 0.666254 Mn\n0.333746 0.333746 0.153555 Mn\n0.153555 0.333746 0.333746 Mn\n0.333746 0.153555 0.333746 Mn\n0.703316 0.217991 0.000000 C\n0.485324 0.782009 0.782009 C\n0.703316 0.000000 0.217991 C\n0.217991 0.703316 0.000000 C\n0.000000 0.703316 0.217991 C\n0.782009 0.485324 0.782009 C\n0.782009 0.782009 0.485324 C\n0.000000 0.217991 0.703316 C\n0.217991 0.000000 0.703316 C\n0.296684 0.296684 0.514676 C\n0.514676 0.296684 0.296684 C\n0.296684 0.514676 0.296684 C\n0.568817 0.568817 0.000000 C\n0.000000 0.431183 0.431183 C\n0.568817 0.000000 0.568817 C\n0.000000 0.568817 0.568817 C\n0.431183 0.000000 0.431183 C\n0.431183 0.431183 0.000000 C\n",
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"formula_full": "Y10 Mn13 C18",
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},
{
"id": "mp-1096901",
"created_at": "2022-09-04T14:43:39.472452Z",
"structure_string": "Cr4 N8\n1.0\n0.614331 -5.507617 -0.133041\n5.427397 -0.221115 -2.636208\n-0.020839 -0.016565 6.840026\nCr N\n4 8\ndirect\n0.794555 0.124305 0.636622 Cr\n0.957560 0.675526 0.205234 Cr\n0.300936 0.313520 0.990517 Cr\n0.726098 0.166603 0.208790 Cr\n0.987284 0.242679 0.887654 N\n0.266585 0.644095 0.154567 N\n0.518358 0.207562 0.780196 N\n0.827920 0.856678 0.071072 N\n0.885792 0.807822 0.481207 N\n0.890973 0.343401 0.091126 N\n0.413688 0.199973 0.171064 N\n0.777632 0.290356 0.485572 N\n",
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