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{
"id": "mp-753778",
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"structure_string": "Li4 Cr2 C4 O12\n1.0\n7.847524 0.000000 0.000000\n0.000000 5.253105 0.000000\n0.000000 3.036251 6.484588\nLi Cr C O\n4 2 4 12\ndirect\n0.928051 0.097243 0.270002 Li\n0.428051 0.902757 0.229998 Li\n0.571949 0.097243 0.770002 Li\n0.071949 0.902757 0.729998 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.271206 0.344646 0.349052 C\n0.771206 0.655354 0.150948 C\n0.228794 0.344646 0.849052 C\n0.728794 0.655354 0.650948 C\n0.126297 0.206364 0.408502 O\n0.894784 0.761426 0.215310 O\n0.394784 0.238574 0.284690 O\n0.626297 0.793636 0.091498 O\n0.284277 0.582260 0.358985 O\n0.784277 0.417740 0.141015 O\n0.215723 0.582260 0.858985 O\n0.715723 0.417740 0.641015 O\n0.373703 0.206364 0.908502 O\n0.605216 0.761426 0.715310 O\n0.105216 0.238574 0.784690 O\n0.873703 0.793636 0.591498 O\n",
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{
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"structure_string": "Sr2 La6 Mn7 Cu1 O24\n1.0\n5.504909 0.000000 0.000000\n-0.000335 5.594888 0.000000\n-0.271417 -0.003523 15.696778\nSr La Mn Cu O\n2 6 7 1 24\ndirect\n0.999995 0.499102 0.373604 Sr\n0.500011 0.998501 0.126413 Sr\n0.502253 0.000509 0.624901 La\n0.996936 0.504740 0.874990 La\n0.496739 0.001532 0.874013 La\n0.999784 0.499056 0.127917 La\n0.499857 0.999781 0.372107 La\n0.002725 0.497572 0.625910 La\n0.999069 0.998545 0.000107 Mn\n0.500293 0.499435 0.250003 Mn\n0.000679 0.001305 0.499890 Mn\n0.499300 0.501203 0.749965 Mn\n0.500807 0.499392 0.499196 Mn\n0.499287 0.500588 0.000859 Mn\n0.999666 0.999040 0.250089 Mn\n0.000152 0.001060 0.749933 Cu\n0.226713 0.725722 0.519199 O\n0.230778 0.268691 0.262165 O\n0.499934 0.563486 0.375996 O\n0.705366 0.221673 0.767023 O\n0.723759 0.776565 0.517214 O\n0.000546 0.935883 0.877847 O\n0.004156 0.066076 0.622376 O\n0.214847 0.714401 0.013933 O\n0.217983 0.297740 0.765464 O\n0.273833 0.225985 0.980933 O\n0.294719 0.779649 0.733198 O\n0.501730 0.451113 0.124498 O\n0.500174 0.565633 0.873825 O\n0.723561 0.223208 0.264806 O\n0.726305 0.772438 0.011638 O\n0.776623 0.723196 0.235218 O\n0.775940 0.276427 0.982701 O\n0.998546 0.950966 0.375851 O\n0.999798 0.063647 0.123802 O\n0.285511 0.214754 0.486081 O\n0.269229 0.768880 0.237974 O\n0.497486 0.435890 0.625810 O\n0.781909 0.703798 0.734260 O\n0.773001 0.272816 0.488288 O\n",
"nsites": 40,
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"elements": [
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],
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"volume_molar": 7.278518135241187,
"formula_full": "Sr2 La6 Mn7 Cu1 O24",
"formula_reduced": "Sr2La6Mn7CuO24",
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"energy": -332.78439179,
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"spacegroup": 1
},
{
"id": "mp-1195748",
"created_at": "2022-09-04T14:40:28.329318Z",
"structure_string": "Sc10 Si20 Ir8\n1.0\n12.405567 0.000000 0.000000\n0.000000 12.405567 0.000000\n0.000000 0.000000 4.100517\nSc Si Ir\n10 20 8\ndirect\n0.113951 0.613951 0.500000 Sc\n0.886049 0.386049 0.500000 Sc\n0.613951 0.886049 0.500000 Sc\n0.386049 0.113951 0.500000 Sc\n0.675244 0.175244 0.500000 Sc\n0.324756 0.824756 0.500000 Sc\n0.175244 0.324756 0.500000 Sc\n0.824756 0.675244 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.566085 0.066085 0.000000 Si\n0.433915 0.933915 0.000000 Si\n0.066085 0.433915 0.000000 Si\n0.933915 0.566085 0.000000 Si\n0.201629 0.164433 0.000000 Si\n0.798371 0.835567 0.000000 Si\n0.164433 0.798371 0.000000 Si\n0.701629 0.335567 0.000000 Si\n0.835567 0.201629 0.000000 Si\n0.298371 0.664433 0.000000 Si\n0.664433 0.701629 0.000000 Si\n0.335567 0.298371 0.000000 Si\n0.003648 0.151834 0.500000 Si\n0.996352 0.848166 0.500000 Si\n0.151834 0.996352 0.500000 Si\n0.503648 0.348166 0.500000 Si\n0.848166 0.003648 0.500000 Si\n0.496352 0.651834 0.500000 Si\n0.651834 0.503648 0.500000 Si\n0.348166 0.496352 0.500000 Si\n0.020920 0.246046 0.000000 Ir\n0.979080 0.753954 0.000000 Ir\n0.246046 0.979080 0.000000 Ir\n0.520920 0.253954 0.000000 Ir\n0.753954 0.020920 0.000000 Ir\n0.479080 0.746046 0.000000 Ir\n0.746046 0.520920 0.000000 Ir\n0.253954 0.479080 0.000000 Ir\n",
"nsites": 38,
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"elements": [
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"density": 6.70730339252736,
"density_atomic": 0.06021597776248455,
"volume": 631.0617449389747,
"volume_molar": 10.000901727036114,
"formula_full": "Sc10 Si20 Ir8",
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"formula_anonymous": "A4B5C10",
"energy": -273.66964284,
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"updated_at": "2021-11-28T01:34:57.775000Z",
"spacegroup": 127
},
{
"id": "mp-1290445",
"created_at": "2022-09-04T14:40:53.862265Z",
"structure_string": "Na2 Li1 Ni3 O6\n1.0\n4.206987 2.543509 15.377021\n-0.219870 1.784035 10.298866\n1.370819 -0.785333 10.250036\nNa Li Ni O\n2 1 3 6\ndirect\n0.004548 0.996202 0.997028 Na\n0.328867 0.003590 0.003095 Na\n0.666680 0.999816 0.000123 Li\n0.166632 0.500138 0.499934 Ni\n0.497594 0.505354 0.500819 Ni\n0.835671 0.494845 0.499138 Ni\n0.248582 0.265352 0.213785 O\n0.084669 0.734770 0.786117 O\n0.577487 0.267754 0.213943 O\n0.434292 0.713206 0.777928 O\n0.899011 0.286744 0.222188 O\n0.755968 0.732230 0.785903 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Li-Na-Ni-O",
"density": 4.587180987645602,
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"volume": 117.64751523115339,
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"formula_full": "Na2 Li1 Ni3 O6",
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},
{
"id": "mp-1518458",
"created_at": "2022-09-04T14:40:33.798662Z",
"structure_string": "Ba1 Sr1 Ce1 Ni1 O6\n1.0\n0.000000 -4.105825 -4.105825\n4.105825 0.000000 -4.105825\n4.105825 -4.105825 0.000000\nBa Sr Ce Ni O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.732122 0.267878 0.267878 O\n0.267878 0.732122 0.732122 O\n0.732122 0.267878 0.732122 O\n0.267878 0.732122 0.267878 O\n0.732122 0.732122 0.267878 O\n0.267878 0.267878 0.732122 O\n",
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],
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"formula_full": "Ba1 Sr1 Ce1 Ni1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-759794",
"created_at": "2022-09-04T14:40:37.207818Z",
"structure_string": "Na2 Mn2 O8\n1.0\n2.943243 -4.533412 0.000000\n2.943243 4.533412 0.000000\n0.000000 0.000000 7.046131\nNa Mn O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.361125 0.638875 0.750000 Mn\n0.638875 0.361125 0.250000 Mn\n0.309444 0.238810 0.250000 O\n0.238810 0.309444 0.750000 O\n0.259780 0.740220 0.562953 O\n0.740220 0.259780 0.062953 O\n0.740220 0.259780 0.437047 O\n0.259780 0.740220 0.937047 O\n0.761190 0.690556 0.250000 O\n0.690556 0.761190 0.750000 O\n",
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"volume": 188.0321095885361,
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{
"id": "mp-1228767",
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"structure_string": "Ca19 Co2 P14 O56\n1.0\n12.847232 -5.225823 0.000000\n12.847232 5.225823 0.000000\n10.721542 0.000000 8.798246\nCa Co P O\n19 2 14 56\ndirect\n0.956742 0.983387 0.548046 Ca\n0.548046 0.956742 0.983387 Ca\n0.983387 0.548046 0.956742 Ca\n0.068261 0.465098 0.445590 Ca\n0.445590 0.068261 0.465098 Ca\n0.465098 0.445590 0.068261 Ca\n0.346090 0.945515 0.912359 Ca\n0.912359 0.346090 0.945515 Ca\n0.945515 0.912359 0.346090 Ca\n0.406172 0.434921 0.854388 Ca\n0.854388 0.406172 0.434921 Ca\n0.434921 0.854388 0.406172 Ca\n0.661716 0.065820 0.077398 Ca\n0.077398 0.661716 0.065820 Ca\n0.065820 0.077398 0.661716 Ca\n0.578756 0.563730 0.163952 Ca\n0.163952 0.578756 0.563730 Ca\n0.563730 0.163952 0.578756 Ca\n0.690598 0.690598 0.690598 Ca\n0.503095 0.503095 0.503095 Co\n0.003579 0.003579 0.003579 Co\n0.327744 0.810735 0.772170 P\n0.772170 0.327744 0.810735 P\n0.810735 0.772170 0.327744 P\n0.275431 0.313631 0.821682 P\n0.821682 0.275431 0.313631 P\n0.313631 0.821682 0.275431 P\n0.767232 0.767232 0.767232 P\n0.267426 0.267426 0.267426 P\n0.188824 0.725397 0.686021 P\n0.686021 0.188824 0.725397 P\n0.725397 0.686021 0.188824 P\n0.184818 0.226689 0.689006 P\n0.689006 0.184818 0.226689 P\n0.226689 0.689006 0.184818 P\n0.426717 0.847019 0.752766 O\n0.752766 0.426717 0.847019 O\n0.847019 0.752766 0.426717 O\n0.260393 0.360538 0.905381 O\n0.905381 0.260393 0.360538 O\n0.360538 0.905381 0.260393 O\n0.153082 0.880109 0.872167 O\n0.872167 0.153082 0.880109 O\n0.880109 0.872167 0.153082 O\n0.372977 0.381503 0.644342 O\n0.644342 0.372977 0.381503 O\n0.381503 0.644342 0.372977 O\n0.132369 0.670892 0.856040 O\n0.856040 0.132369 0.670892 O\n0.670892 0.856040 0.132369 O\n0.355063 0.171775 0.630944 O\n0.630944 0.355063 0.171775 O\n0.171775 0.630944 0.355063 O\n0.365903 0.637780 0.617679 O\n0.617679 0.365903 0.637780 O\n0.637780 0.617679 0.365903 O\n0.117984 0.139051 0.866263 O\n0.866263 0.117984 0.139051 O\n0.139051 0.866263 0.117984 O\n0.807878 0.807878 0.807878 O\n0.309323 0.309323 0.309323 O\n0.751246 0.612574 0.889627 O\n0.889627 0.751246 0.612574 O\n0.612574 0.889627 0.751246 O\n0.396910 0.112415 0.257325 O\n0.257325 0.396910 0.112415 O\n0.112415 0.257325 0.396910 O\n0.149344 0.898133 0.592114 O\n0.592114 0.149344 0.898133 O\n0.898133 0.592114 0.149344 O\n0.089327 0.399628 0.647639 O\n0.647639 0.089327 0.399628 O\n0.399628 0.647639 0.089327 O\n0.339192 0.894727 0.610456 O\n0.610456 0.339192 0.894727 O\n0.894727 0.610456 0.339192 O\n0.111814 0.392616 0.838032 O\n0.838032 0.111814 0.392616 O\n0.392616 0.838032 0.111814 O\n0.384414 0.637044 0.847159 O\n0.847159 0.384414 0.637044 O\n0.637044 0.847159 0.384414 O\n0.351854 0.139498 0.876093 O\n0.876093 0.351854 0.139498 O\n0.139498 0.876093 0.351854 O\n0.112282 0.692485 0.674987 O\n0.674987 0.112282 0.692485 O\n0.692485 0.674987 0.112282 O\n0.173591 0.190465 0.615255 O\n0.615255 0.173591 0.190465 O\n0.190465 0.615255 0.173591 O\n",
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"formula_full": "Ca19 Co2 P14 O56",
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"spacegroup": 146
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{
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"created_at": "2022-09-04T14:40:52.500760Z",
"structure_string": "Li3 Fe3 F12\n1.0\n4.089936 -6.305796 0.000000\n4.089936 6.305796 0.000000\n-5.632236 0.000000 4.976802\nLi Fe F\n3 3 12\ndirect\n0.285131 0.018399 0.285131 Li\n0.285131 0.285131 0.018399 Li\n0.018399 0.285131 0.285131 Li\n0.926392 0.401172 0.926392 Fe\n0.926392 0.926392 0.401172 Fe\n0.401172 0.926392 0.926392 Fe\n0.969102 0.169472 0.692755 F\n0.692755 0.169472 0.969102 F\n0.969102 0.692755 0.169472 F\n0.184955 0.596515 0.596515 F\n0.425788 0.176218 0.176218 F\n0.596515 0.596515 0.184955 F\n0.176218 0.176218 0.425788 F\n0.176218 0.425788 0.176218 F\n0.596515 0.184955 0.596515 F\n0.692755 0.969102 0.169472 F\n0.169472 0.692755 0.969102 F\n0.169472 0.969102 0.692755 F\n",
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{
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