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{
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{
"id": "mp-531650",
"created_at": "2022-09-04T14:48:24.339638Z",
"structure_string": "Li7 Mn16 O32\n1.0\n11.748992 -0.151813 19.904522\n5.748167 4.742718 3.352967\n0.094568 -0.150391 10.008518\nLi Mn O\n7 16 32\ndirect\n0.059949 0.130092 0.753277 Li\n0.187390 0.875221 0.250000 Li\n0.315380 0.122686 0.746546 Li\n0.437374 0.875253 0.250000 Li\n0.563226 0.123558 0.746723 Li\n0.811926 0.122703 0.753454 Li\n0.937374 0.875253 0.250000 Li\n0.124509 0.000992 0.001008 Mn\n0.251890 0.497901 0.996371 Mn\n0.376770 0.998471 0.996320 Mn\n0.123090 0.501808 0.503680 Mn\n0.250420 0.500091 0.499079 Mn\n0.499499 0.500072 0.000921 Mn\n0.626111 0.997777 0.999505 Mn\n0.375616 0.498770 0.500495 Mn\n0.500220 0.497865 0.499732 Mn\n0.874749 0.998472 0.000354 Mn\n0.749952 0.501792 0.000268 Mn\n0.625104 0.501822 0.499646 Mn\n0.748877 0.501721 0.500523 Mn\n0.999400 0.501723 0.999477 Mn\n0.875517 0.498957 0.498992 Mn\n0.998261 0.501798 0.503629 Mn\n0.105634 0.262677 0.026236 O\n0.243455 0.263248 0.026458 O\n0.019913 0.710014 0.473542 O\n0.131556 0.263405 0.473549 O\n0.355104 0.263275 0.026451 O\n0.230786 0.288845 0.525637 O\n0.118475 0.737284 0.525937 O\n0.006979 0.736768 0.973240 O\n0.493106 0.263612 0.026354 O\n0.381686 0.263180 0.473298 O\n0.269460 0.711255 0.473646 O\n0.604984 0.263478 0.026702 O\n0.144120 0.737725 0.974469 O\n0.477284 0.295254 0.530294 O\n0.368022 0.738022 0.526687 O\n0.256474 0.737221 0.974054 O\n0.743140 0.263254 0.027093 O\n0.631787 0.262952 0.473096 O\n0.520233 0.709999 0.472907 O\n0.854883 0.263708 0.026904 O\n0.394412 0.736943 0.974063 O\n0.617503 0.735058 0.530117 O\n0.730219 0.288835 0.526760 O\n0.506423 0.736736 0.974363 O\n0.993300 0.263253 0.026766 O\n0.881870 0.262316 0.473764 O\n0.770066 0.710014 0.473234 O\n0.644708 0.736518 0.973313 O\n0.980528 0.288775 0.525946 O\n0.868589 0.736857 0.525531 O\n0.757578 0.735021 0.969706 O\n0.897620 0.734697 0.969883 O\n",
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.376775540618531,
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"volume": 546.1721828399388,
"volume_molar": 5.980228662288306,
"formula_full": "Li7 Mn16 O32",
"formula_reduced": "Li7Mn16O32",
"formula_anonymous": "A7B16C32",
"energy": -426.14384218,
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"updated_at": "2021-11-28T01:39:26.218000Z",
"spacegroup": 121
},
{
"id": "mp-1204045",
"created_at": "2022-09-04T14:44:10.616978Z",
"structure_string": "U4 Fe30 Ge4\n1.0\n0.000000 0.000000 -8.539946\n-4.165918 -7.238961 0.000000\n-4.165918 7.238961 0.000000\nU Fe Ge\n4 30 4\ndirect\n0.750000 0.999908 0.000092 U\n0.250000 0.000092 0.999908 U\n0.250000 0.666728 0.333272 U\n0.750000 0.333272 0.666728 U\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.668051 0.021627 Fe\n0.750000 0.353260 0.331878 Fe\n0.750000 0.978866 0.646719 Fe\n0.750000 0.353281 0.021134 Fe\n0.750000 0.978373 0.331949 Fe\n0.750000 0.668122 0.646740 Fe\n0.250000 0.331949 0.978373 Fe\n0.250000 0.646740 0.668122 Fe\n0.250000 0.021134 0.353281 Fe\n0.250000 0.646719 0.978866 Fe\n0.250000 0.021627 0.668051 Fe\n0.250000 0.331878 0.353260 Fe\n0.490127 0.835962 0.671727 Fe\n0.490093 0.835751 0.164249 Fe\n0.490127 0.328273 0.164038 Fe\n0.509873 0.164038 0.328273 Fe\n0.509907 0.164249 0.835751 Fe\n0.509873 0.671727 0.835962 Fe\n0.990127 0.164038 0.328273 Fe\n0.990093 0.164249 0.835751 Fe\n0.990127 0.671727 0.835962 Fe\n0.009873 0.835962 0.671727 Fe\n0.009907 0.835751 0.164249 Fe\n0.009873 0.328273 0.164038 Fe\n0.599811 0.666692 0.333308 Ge\n0.400189 0.333308 0.666692 Ge\n0.099811 0.333308 0.666692 Ge\n0.900189 0.666692 0.333308 Ge\n",
"nsites": 38,
"nelements": 3,
"elements": [
"U",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-U",
"density": 9.407324537683982,
"density_atomic": 0.07377539140812626,
"volume": 515.0769013177252,
"volume_molar": 8.162804215684133,
"formula_full": "U4 Fe30 Ge4",
"formula_reduced": "U2Fe15Ge2",
"formula_anonymous": "A2B2C15",
"energy": -318.07077689,
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"updated_at": "2021-11-28T01:36:27.110000Z",
"spacegroup": 194
},
{
"id": "mp-694974",
"created_at": "2022-09-04T14:40:00.539570Z",
"structure_string": "Li7 Mn16 O32\n1.0\n8.389963 0.000000 0.000000\n-0.008821 8.546720 0.000000\n-4.161958 -4.225566 8.267335\nLi Mn O\n7 16 32\ndirect\n0.182859 0.183363 0.129068 Li\n0.069742 0.570269 0.376062 Li\n0.431433 0.935897 0.623910 Li\n0.312875 0.313686 0.872696 Li\n0.685697 0.684226 0.128929 Li\n0.935681 0.430674 0.622304 Li\n0.816472 0.817065 0.873798 Li\n0.131672 0.880579 0.754942 Mn\n0.748921 0.751056 0.500108 Mn\n0.368305 0.624803 0.252076 Mn\n0.626277 0.377840 0.250667 Mn\n0.751119 0.247543 0.996098 Mn\n0.997195 0.497606 0.994281 Mn\n0.621667 0.368531 0.742887 Mn\n0.873467 0.121727 0.743696 Mn\n0.003422 0.993046 0.499009 Mn\n0.877154 0.126661 0.250049 Mn\n0.252591 0.245799 0.501099 Mn\n0.123899 0.870931 0.250212 Mn\n0.254803 0.754314 0.005885 Mn\n0.503058 0.006882 0.003436 Mn\n0.378045 0.627715 0.756081 Mn\n0.490600 0.505891 0.500924 Mn\n0.373465 0.889970 0.774541 O\n0.483650 0.724002 0.484008 O\n0.722232 0.514940 0.491542 O\n0.371489 0.405883 0.267497 O\n0.602278 0.613031 0.258255 O\n0.521211 0.239286 0.008668 O\n0.867468 0.363858 0.221675 O\n0.737229 0.022932 0.005509 O\n0.750511 0.468352 0.979747 O\n0.642928 0.142689 0.753605 O\n0.970237 0.236276 0.976844 O\n0.864259 0.360908 0.758297 O\n0.885787 0.892322 0.740370 O\n0.777036 0.985264 0.510687 O\n0.096466 0.123424 0.734041 O\n0.014946 0.779741 0.520835 O\n0.007867 0.218677 0.487840 O\n0.901754 0.874964 0.264152 O\n0.223799 0.985094 0.481254 O\n0.118068 0.105251 0.262625 O\n0.125959 0.632212 0.229755 O\n0.351742 0.848173 0.240016 O\n0.029393 0.760719 0.015291 O\n0.247554 0.527796 0.014728 O\n0.265817 0.980739 0.996661 O\n0.152292 0.636049 0.774423 O\n0.485812 0.769386 0.995719 O\n0.392305 0.363275 0.736268 O\n0.273669 0.510394 0.522063 O\n0.610195 0.598988 0.740239 O\n0.492684 0.283138 0.512428 O\n0.640445 0.143661 0.237199 O\n",
"nsites": 55,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0323553223638475,
"density_atomic": 0.09277642458840014,
"volume": 592.8230177440645,
"volume_molar": 6.491024833859516,
"formula_full": "Li7 Mn16 O32",
"formula_reduced": "Li7Mn16O32",
"formula_anonymous": "A7B16C32",
"energy": -430.02934456,
"energy_per_atom": -7.818715355636364,
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"updated_at": "2021-11-28T01:35:05.863000Z",
"spacegroup": 1
},
{
"id": "mp-1351934",
"created_at": "2022-09-04T14:45:10.040802Z",
"structure_string": "Li8 Mn15 Cr1 O32\n1.0\n8.280596 0.000000 0.000000\n-0.079618 8.480141 0.000000\n-4.069126 -4.255071 8.505891\nLi Mn Cr O\n8 15 1 32\ndirect\n0.938044 0.181758 0.877251 Li\n0.437719 0.679502 0.877468 Li\n0.813123 0.068126 0.622656 Li\n0.316821 0.570589 0.618700 Li\n0.680206 0.425798 0.386261 Li\n0.183281 0.929768 0.380205 Li\n0.563165 0.318565 0.122697 Li\n0.064420 0.821413 0.116700 Li\n0.753019 0.749549 0.000544 Mn\n0.998924 0.501867 0.001944 Mn\n0.251082 0.253071 0.997062 Mn\n0.128138 0.871269 0.740596 Mn\n0.627039 0.373817 0.747568 Mn\n0.879944 0.627855 0.744704 Mn\n0.376696 0.125421 0.749436 Mn\n0.248270 0.247880 0.502753 Mn\n0.997789 0.500774 0.497885 Mn\n0.750689 0.747020 0.497076 Mn\n0.497858 0.995512 0.502574 Mn\n0.622146 0.874809 0.252615 Mn\n0.118613 0.370134 0.257408 Mn\n0.371793 0.627458 0.254857 Mn\n0.871409 0.126650 0.257383 Mn\n0.501072 0.001167 0.000644 Cr\n0.269121 0.028753 0.978377 O\n0.498514 0.251734 0.979623 O\n0.768130 0.519233 0.001041 O\n0.004986 0.754501 0.972463 O\n0.612833 0.136143 0.764973 O\n0.401421 0.376394 0.744832 O\n0.111095 0.640817 0.749282 O\n0.895130 0.861596 0.743150 O\n0.140647 0.108876 0.732384 O\n0.370620 0.879999 0.728315 O\n0.648359 0.612541 0.734051 O\n0.877697 0.397390 0.727951 O\n0.261516 0.987380 0.513466 O\n0.756525 0.482597 0.519908 O\n0.478675 0.217930 0.516968 O\n0.983732 0.728549 0.489020 O\n0.019048 0.275259 0.486761 O\n0.521667 0.776371 0.483030 O\n0.238686 0.515254 0.480158 O\n0.739323 0.008932 0.483569 O\n0.852929 0.890535 0.260339 O\n0.352283 0.387208 0.267511 O\n0.628224 0.103159 0.266285 O\n0.127494 0.600776 0.263704 O\n0.600350 0.642887 0.261755 O\n0.392981 0.865720 0.239638 O\n0.888552 0.355228 0.255275 O\n0.102360 0.141717 0.259865 O\n0.999011 0.248823 0.026377 O\n0.730930 0.972471 0.024739 O\n0.501029 0.748076 0.024899 O\n0.223855 0.473706 0.027069 O\n",
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"elements": [
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],
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"volume": 597.2889536564109,
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"formula_full": "Li8 Mn15 Cr1 O32",
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"updated_at": "2021-11-28T01:36:55.665000Z",
"spacegroup": 1
},
{
"id": "mp-727793",
"created_at": "2022-09-04T14:46:10.261019Z",
"structure_string": "Gd8 S24 O96\n1.0\n9.711517 0.000000 0.000000\n0.000000 12.208941 0.000000\n0.000000 0.000000 16.674809\nGd S O\n8 24 96\ndirect\n0.163946 0.892788 0.770105 Gd\n0.336054 0.392788 0.229895 Gd\n0.663946 0.107212 0.729895 Gd\n0.836054 0.607212 0.270105 Gd\n0.836054 0.107212 0.229895 Gd\n0.663946 0.607212 0.770105 Gd\n0.336054 0.892788 0.270105 Gd\n0.163946 0.392788 0.729895 Gd\n0.895856 0.011942 0.902487 S\n0.604144 0.511942 0.097513 S\n0.395856 0.988058 0.597513 S\n0.104144 0.488058 0.402487 S\n0.104144 0.988058 0.097513 S\n0.395856 0.488058 0.902487 S\n0.604144 0.011942 0.402487 S\n0.895856 0.511942 0.597513 S\n0.014649 0.132335 0.653272 S\n0.485351 0.632335 0.346728 S\n0.514649 0.867665 0.846728 S\n0.985351 0.367665 0.153272 S\n0.985351 0.867665 0.346728 S\n0.514649 0.367665 0.653272 S\n0.485351 0.132335 0.153272 S\n0.014649 0.632335 0.846728 S\n0.330124 0.159231 0.841862 S\n0.169876 0.659231 0.158138 S\n0.830124 0.840769 0.658138 S\n0.669876 0.340769 0.341862 S\n0.669876 0.840769 0.158138 S\n0.830124 0.340769 0.841862 S\n0.169876 0.159231 0.341862 S\n0.330124 0.659231 0.658138 S\n0.007674 0.940047 0.872263 O\n0.492326 0.440047 0.127737 O\n0.507674 0.059953 0.627737 O\n0.992326 0.559953 0.372263 O\n0.992326 0.059953 0.127737 O\n0.507674 0.559953 0.872263 O\n0.492326 0.940047 0.372263 O\n0.007674 0.440047 0.627737 O\n0.959371 0.110843 0.939038 O\n0.540629 0.610843 0.060962 O\n0.459371 0.889157 0.560962 O\n0.040629 0.389157 0.439038 O\n0.040629 0.889157 0.060962 O\n0.459371 0.389157 0.939038 O\n0.540629 0.110843 0.439038 O\n0.959371 0.610843 0.560962 O\n0.815872 0.954886 0.965325 O\n0.684128 0.454886 0.034675 O\n0.315872 0.045114 0.534675 O\n0.184128 0.545114 0.465325 O\n0.184128 0.045114 0.034675 O\n0.315872 0.545114 0.965325 O\n0.684128 0.954886 0.465325 O\n0.815872 0.454886 0.534675 O\n0.803125 0.042962 0.835609 O\n0.696875 0.542962 0.164391 O\n0.303125 0.957038 0.664391 O\n0.196875 0.457038 0.335609 O\n0.196875 0.957038 0.164391 O\n0.303125 0.457038 0.835609 O\n0.696875 0.042962 0.335609 O\n0.803125 0.542962 0.664391 O\n0.056145 0.055025 0.718003 O\n0.443855 0.555025 0.281997 O\n0.556145 0.944975 0.781997 O\n0.943855 0.444975 0.218003 O\n0.943855 0.944975 0.281997 O\n0.556145 0.444975 0.718003 O\n0.443855 0.055025 0.218003 O\n0.056145 0.555025 0.781997 O\n0.020134 0.077045 0.574589 O\n0.479866 0.577045 0.425411 O\n0.520134 0.922955 0.925411 O\n0.979866 0.422955 0.074589 O\n0.979866 0.922955 0.425411 O\n0.520134 0.422955 0.574589 O\n0.479866 0.077045 0.074589 O\n0.020134 0.577045 0.925411 O\n0.870421 0.169491 0.667440 O\n0.629579 0.669491 0.332560 O\n0.370421 0.830509 0.832560 O\n0.129579 0.330509 0.167440 O\n0.129579 0.830509 0.332560 O\n0.370421 0.330509 0.667440 O\n0.629579 0.169491 0.167440 O\n0.870421 0.669491 0.832560 O\n0.108420 0.228125 0.654691 O\n0.391580 0.728125 0.345309 O\n0.608420 0.771875 0.845309 O\n0.891580 0.271875 0.154691 O\n0.891580 0.771875 0.345309 O\n0.608420 0.271875 0.654691 O\n0.391580 0.228125 0.154691 O\n0.108420 0.728125 0.845309 O\n0.270879 0.047615 0.837352 O\n0.229121 0.547615 0.162648 O\n0.770879 0.952385 0.662648 O\n0.729121 0.452385 0.337352 O\n0.729121 0.952385 0.162648 O\n0.770879 0.452385 0.837352 O\n0.229121 0.047615 0.337352 O\n0.270879 0.547615 0.662648 O\n0.357105 0.184500 0.927329 O\n0.142895 0.684500 0.072671 O\n0.857105 0.815500 0.572671 O\n0.642895 0.315500 0.427329 O\n0.642895 0.815500 0.072671 O\n0.857105 0.315500 0.927329 O\n0.142895 0.184500 0.427329 O\n0.357105 0.684500 0.572671 O\n0.229071 0.239564 0.810161 O\n0.270929 0.739564 0.189839 O\n0.729071 0.760436 0.689839 O\n0.770929 0.260436 0.310161 O\n0.770929 0.760436 0.189839 O\n0.729071 0.260436 0.810161 O\n0.270929 0.239564 0.310161 O\n0.229071 0.739564 0.689839 O\n0.459123 0.165983 0.794388 O\n0.040877 0.665983 0.205612 O\n0.959123 0.834017 0.705612 O\n0.540877 0.334017 0.294388 O\n0.540877 0.834017 0.205612 O\n0.959123 0.334017 0.794388 O\n0.040877 0.165983 0.294388 O\n0.459123 0.665983 0.705612 O\n",
"nsites": 128,
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"elements": [
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],
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"density": 2.9929551942454062,
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"volume": 1977.0877160139903,
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"formula_full": "Gd8 S24 O96",
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"energy": -929.96138852,
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"spacegroup": 61
},
{
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"id": "mp-1182791",
"created_at": "2022-09-04T14:40:43.614522Z",
"structure_string": "Ca8 Mg8 Fe8 P16 O104\n1.0\n16.091542 0.000000 0.000000\n0.000000 18.836979 0.000000\n0.000000 0.000000 6.997921\nCa Mg Fe P O\n8 8 8 16 104\ndirect\n0.510023 0.251628 0.277347 Ca\n0.010023 0.248372 0.722653 Ca\n0.489977 0.751628 0.222653 Ca\n0.989977 0.748372 0.777347 Ca\n0.489977 0.748372 0.722653 Ca\n0.989977 0.751628 0.277347 Ca\n0.510023 0.248372 0.777347 Ca\n0.010023 0.251628 0.222653 Ca\n0.650080 0.505654 0.756177 Mg\n0.150080 0.994346 0.243823 Mg\n0.349920 0.005654 0.743823 Mg\n0.849920 0.494346 0.256177 Mg\n0.349920 0.494346 0.243823 Mg\n0.849920 0.005654 0.756177 Mg\n0.650080 0.994346 0.256177 Mg\n0.150080 0.505654 0.743823 Mg\n0.761920 0.250510 0.246863 Fe\n0.261920 0.249490 0.753137 Fe\n0.238080 0.750510 0.253137 Fe\n0.738080 0.749490 0.746863 Fe\n0.238080 0.749490 0.753137 Fe\n0.738080 0.750510 0.246863 Fe\n0.761920 0.249490 0.746863 Fe\n0.261920 0.250510 0.253137 Fe\n0.887304 0.348956 0.011373 P\n0.387304 0.151044 0.988627 P\n0.112696 0.848956 0.488627 P\n0.612696 0.651044 0.511373 P\n0.112696 0.651044 0.988627 P\n0.612696 0.848956 0.011373 P\n0.887304 0.151044 0.511373 P\n0.387304 0.348956 0.488627 P\n0.635420 0.346535 0.976510 P\n0.135420 0.153465 0.023490 P\n0.364580 0.846535 0.523490 P\n0.864580 0.653465 0.476510 P\n0.364580 0.653465 0.023490 P\n0.864580 0.846535 0.976510 P\n0.635420 0.153465 0.476510 P\n0.135420 0.346535 0.523490 P\n0.828225 0.333871 0.842214 O\n0.328225 0.166129 0.157786 O\n0.171775 0.833871 0.657786 O\n0.671775 0.666129 0.342214 O\n0.171775 0.666129 0.157786 O\n0.671775 0.833871 0.842214 O\n0.828225 0.166129 0.342214 O\n0.328225 0.333871 0.657786 O\n0.868882 0.300631 0.190315 O\n0.368882 0.199369 0.809685 O\n0.131118 0.800631 0.309685 O\n0.631118 0.699369 0.690315 O\n0.131118 0.699369 0.809685 O\n0.631118 0.800631 0.190315 O\n0.868882 0.199369 0.690315 O\n0.368882 0.300631 0.309685 O\n0.978416 0.329245 0.960888 O\n0.478416 0.170755 0.039112 O\n0.021584 0.829245 0.539112 O\n0.521584 0.670755 0.460888 O\n0.021584 0.670755 0.039112 O\n0.521584 0.829245 0.960888 O\n0.978416 0.170755 0.460888 O\n0.478416 0.329245 0.539112 O\n0.879968 0.427603 0.070068 O\n0.379968 0.072397 0.929932 O\n0.120032 0.927603 0.429932 O\n0.620032 0.572397 0.570068 O\n0.120032 0.572397 0.929932 O\n0.620032 0.927603 0.070068 O\n0.879968 0.072397 0.570068 O\n0.379968 0.427603 0.429932 O\n0.652456 0.295054 0.804295 O\n0.152456 0.204946 0.195705 O\n0.347544 0.795054 0.695705 O\n0.847544 0.704946 0.304295 O\n0.347544 0.704946 0.195705 O\n0.847544 0.795054 0.804295 O\n0.652456 0.204946 0.304295 O\n0.152456 0.295054 0.695705 O\n0.695008 0.334662 0.146185 O\n0.195008 0.165338 0.853815 O\n0.304992 0.834662 0.353815 O\n0.804992 0.665338 0.646185 O\n0.304992 0.665338 0.853815 O\n0.804992 0.834662 0.146185 O\n0.695008 0.165338 0.646185 O\n0.195008 0.334662 0.353815 O\n0.544403 0.328372 0.032389 O\n0.044403 0.171628 0.967611 O\n0.455597 0.828372 0.467611 O\n0.955597 0.671628 0.532389 O\n0.455597 0.671628 0.967611 O\n0.955597 0.828372 0.032389 O\n0.544403 0.171628 0.532389 O\n0.044403 0.328372 0.467611 O\n0.643262 0.423760 0.906566 O\n0.143262 0.076240 0.093434 O\n0.356738 0.923760 0.593434 O\n0.856738 0.576240 0.406566 O\n0.356738 0.576240 0.093434 O\n0.856738 0.923760 0.906566 O\n0.643262 0.076240 0.406566 O\n0.143262 0.423760 0.593434 O\n0.762801 0.288498 0.497077 O\n0.262801 0.211502 0.502923 O\n0.237199 0.788498 0.002923 O\n0.737199 0.711502 0.997077 O\n0.237199 0.711502 0.502923 O\n0.737199 0.788498 0.497077 O\n0.762801 0.211502 0.997077 O\n0.262801 0.288498 0.002923 O\n0.782982 0.536360 0.835085 O\n0.282982 0.963640 0.164915 O\n0.217018 0.036360 0.664915 O\n0.717018 0.463640 0.335085 O\n0.217018 0.463640 0.164915 O\n0.717018 0.036360 0.835085 O\n0.782982 0.963640 0.335085 O\n0.282982 0.536360 0.664915 O\n0.465298 0.474475 0.906054 O\n0.965298 0.025525 0.093946 O\n0.534702 0.974475 0.593946 O\n0.034702 0.525525 0.406054 O\n0.534702 0.525525 0.093946 O\n0.034702 0.974475 0.906054 O\n0.465298 0.025525 0.406054 O\n0.965298 0.474475 0.593946 O\n0.682234 0.437328 0.477106 O\n0.182234 0.062672 0.522894 O\n0.317766 0.937328 0.022894 O\n0.817766 0.562672 0.977106 O\n0.317766 0.562672 0.522894 O\n0.817766 0.937328 0.477106 O\n0.682234 0.062672 0.977106 O\n0.182234 0.437328 0.022894 O\n0.591854 0.558018 0.013132 O\n0.091854 0.941982 0.986868 O\n0.408146 0.058018 0.486868 O\n0.908146 0.441982 0.513132 O\n0.408146 0.441982 0.986868 O\n0.908146 0.058018 0.013132 O\n0.591854 0.941982 0.513132 O\n0.091854 0.558018 0.486868 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Mg-O-P",
"density": 2.4435007268978874,
"density_atomic": 0.06788667530410056,
"volume": 2121.182092876803,
"volume_molar": 8.870873014510764,
"formula_full": "Ca8 Mg8 Fe8 P16 O104",
"formula_reduced": "CaMgFeP2O13",
"formula_anonymous": "ABCD2E13",
"energy": -945.35285442,
"energy_per_atom": -6.5649503779166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.56085442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.5408572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.744000Z",
"spacegroup": 61
}
]
}