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{
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{
"id": "mp-754724",
"created_at": "2022-09-04T14:48:25.771474Z",
"structure_string": "Li4 Mn2 Nb2 O8\n1.0\n-2.954600 3.144127 4.489008\n2.954600 -3.144127 4.489008\n2.954600 3.144127 -4.489008\nLi Mn Nb O\n4 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.753110 0.749810 0.003300 O\n0.724336 0.225950 0.001613 O\n0.246511 0.749810 0.496700 O\n0.724336 0.722723 0.498386 O\n0.275664 0.277277 0.501613 O\n0.753489 0.250190 0.503300 O\n0.275664 0.774050 0.998386 O\n0.246890 0.250190 0.996700 O\n",
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{
"id": "mp-1358345",
"created_at": "2022-09-04T14:48:25.782270Z",
"structure_string": "Al10 Cu6 O21\n1.0\n2.924960 5.244430 0.000000\n-2.924960 5.244430 0.000000\n0.000000 1.248332 14.299122\nAl Cu O\n10 6 21\ndirect\n0.040577 0.040577 0.614436 Al\n0.330137 0.330137 0.289109 Al\n0.339977 0.825475 0.798862 Al\n0.653083 0.158072 0.466796 Al\n0.998918 0.497132 0.117319 Al\n0.829183 0.829183 0.801356 Al\n0.495988 0.495988 0.108440 Al\n0.825475 0.339977 0.798862 Al\n0.158072 0.653083 0.466796 Al\n0.497132 0.998918 0.117319 Al\n0.320137 0.320137 0.944371 Cu\n0.636818 0.636818 0.502293 Cu\n0.098161 0.098161 0.323852 Cu\n0.984808 0.984808 0.989727 Cu\n0.341285 0.341285 0.677944 Cu\n0.636881 0.636881 0.315351 Cu\n0.003726 0.003726 0.747952 O\n0.338275 0.338275 0.413732 O\n0.665490 0.665490 0.091698 O\n0.820402 0.300651 0.919634 O\n0.209376 0.708337 0.580220 O\n0.457454 0.004647 0.244915 O\n0.505597 0.991657 0.763271 O\n0.804622 0.318421 0.402541 O\n0.160826 0.664565 0.081011 O\n0.502121 0.502121 0.757894 O\n0.820427 0.820427 0.444859 O\n0.191204 0.191204 0.064892 O\n0.991657 0.505597 0.763271 O\n0.318421 0.804622 0.402541 O\n0.664565 0.160827 0.081011 O\n0.300651 0.820402 0.919634 O\n0.708337 0.209376 0.580220 O\n0.004647 0.457454 0.244915 O\n0.832987 0.832987 0.922153 O\n0.206494 0.206494 0.595922 O\n0.479841 0.479841 0.231765 O\n",
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"elements": [
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],
"chemical_system": "Al-Cu-O",
"density": 3.7363136295424786,
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"volume": 438.6898554246398,
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"formula_full": "Al10 Cu6 O21",
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"updated_at": "2021-11-28T01:39:36.107000Z",
"spacegroup": 8
},
{
"id": "mp-1245089",
"created_at": "2022-09-04T14:48:25.790052Z",
"structure_string": "Co40 O40\n1.0\n10.069570 0.482136 -0.005117\n0.452197 10.002655 -0.225197\n0.015452 -0.219451 10.176912\nCo O\n40 40\ndirect\n0.350776 0.062033 0.030593 Co\n0.017632 0.597474 0.588034 Co\n0.050658 0.138846 0.663223 Co\n0.689186 0.711428 0.058224 Co\n0.144660 0.999139 0.169954 Co\n0.876009 0.554644 0.291428 Co\n0.956000 0.846663 0.825132 Co\n0.660609 0.367148 0.275704 Co\n0.504906 0.523143 0.730533 Co\n0.942532 0.327949 0.471303 Co\n0.326713 0.060334 0.432748 Co\n0.636124 0.156597 0.148603 Co\n0.205488 0.635409 0.254318 Co\n0.823023 0.931950 0.070118 Co\n0.774090 0.660371 0.792659 Co\n0.314425 0.651652 0.528707 Co\n0.443281 0.304540 0.948361 Co\n0.659366 0.566112 0.524543 Co\n0.228636 0.853132 0.680243 Co\n0.894746 0.160421 0.929063 Co\n0.477680 0.566877 0.273721 Co\n0.998343 0.833179 0.407249 Co\n0.448591 0.720565 0.956221 Co\n0.193151 0.852750 0.974186 Co\n0.418185 0.845228 0.225216 Co\n0.714015 0.447268 0.988692 Co\n0.997475 0.663069 0.065307 Co\n0.600215 0.980389 0.899864 Co\n0.990882 0.451159 0.828174 Co\n0.110777 0.321203 0.055554 Co\n0.265880 0.357477 0.652649 Co\n0.677539 0.965066 0.399666 Co\n0.363489 0.074295 0.703567 Co\n0.807765 0.020369 0.626234 Co\n0.782468 0.354000 0.679411 Co\n0.553412 0.219142 0.518080 Co\n0.916846 0.131118 0.258582 Co\n0.356864 0.273741 0.241065 Co\n0.219165 0.566433 0.839878 Co\n0.507910 0.869006 0.574014 Co\n0.848536 0.304219 0.301227 O\n0.615311 0.035662 0.596567 O\n0.213601 0.022528 0.601466 O\n0.214451 0.549244 0.638414 O\n0.292379 0.252302 0.052201 O\n0.323435 0.464128 0.265789 O\n0.290474 0.749925 0.835004 O\n0.001463 0.488940 0.424965 O\n0.000803 0.855607 0.016882 O\n0.674110 0.551896 0.338249 O\n0.477857 0.905241 0.028131 O\n0.240071 0.801805 0.147954 O\n0.095549 0.774232 0.553735 O\n0.522179 0.675922 0.130920 O\n0.614679 0.594922 0.877562 O\n0.500412 0.680354 0.605845 O\n0.748175 0.826436 0.909030 O\n0.029735 0.997794 0.328949 O\n0.296213 0.081945 0.245097 O\n0.545715 0.225609 0.318378 O\n0.604791 0.387621 0.606093 O\n0.080798 0.325332 0.693985 O\n0.107483 0.497244 0.986201 O\n0.489536 0.927887 0.389758 O\n0.827921 0.570691 0.095052 O\n0.819586 0.547468 0.635542 O\n0.942156 0.028977 0.775669 O\n0.007840 0.697515 0.263241 O\n0.590450 0.341098 0.077670 O\n0.840594 0.342406 0.865928 O\n0.350654 0.707864 0.364188 O\n0.873870 0.195844 0.574571 O\n0.729912 0.091504 0.988472 O\n0.372991 0.427695 0.817762 O\n0.014829 0.162754 0.090417 O\n0.761209 0.018158 0.237162 O\n0.980963 0.653521 0.804203 O\n0.453083 0.113914 0.860038 O\n0.830457 0.876049 0.490862 O\n0.364442 0.211713 0.555871 O\n",
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"elements": [
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"density": 4.868444412489702,
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"volume": 1022.3265652576988,
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"formula_full": "Co40 O40",
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"spacegroup": 1
},
{
"id": "mp-1182856",
"created_at": "2022-09-04T14:48:25.794996Z",
"structure_string": "Ba6 B12 O24\n1.0\n7.641570 4.196184 2.812286\n-4.785187 4.250019 4.308613\n-2.704862 -10.545088 8.165336\nBa B O\n6 12 24\ndirect\n0.877759 0.667729 0.389652 Ba\n0.488107 0.167729 0.610348 Ba\n0.046957 0.239733 0.354443 Ba\n0.081786 0.483325 0.655195 Ba\n0.426590 0.983325 0.344805 Ba\n0.692514 0.739733 0.645557 Ba\n0.080725 0.803311 0.212721 B\n0.868005 0.303311 0.787279 B\n0.898791 0.075902 0.832524 B\n0.995161 0.798383 0.931284 B\n0.063877 0.298383 0.068716 B\n0.066267 0.575902 0.167476 B\n0.517927 0.611772 0.191598 B\n0.326328 0.111772 0.808402 B\n0.391726 0.827412 0.795521 B\n0.474934 0.563845 0.909565 B\n0.565369 0.063845 0.090435 B\n0.596205 0.327412 0.204479 B\n0.776914 0.172954 0.828842 O\n0.948072 0.672954 0.171158 O\n0.096119 0.963934 0.238858 O\n0.075823 0.193687 0.006411 O\n0.069412 0.693687 0.993589 O\n0.857261 0.463934 0.761142 O\n0.050528 0.400212 0.140209 O\n0.910319 0.900212 0.859791 O\n0.201589 0.679002 0.218813 O\n0.293475 0.131796 0.443320 O\n0.850155 0.631796 0.556680 O\n0.982776 0.179002 0.781187 O\n0.563609 0.760876 0.226154 O\n0.337455 0.260876 0.773846 O\n0.564291 0.475466 0.975112 O\n0.476738 0.448558 0.164111 O\n0.312627 0.948558 0.835889 O\n0.589178 0.975466 0.024888 O\n0.376944 0.657601 0.839840 O\n0.537103 0.157601 0.160160 O\n0.612967 0.982756 0.524103 O\n0.727747 0.363826 0.278420 O\n0.449327 0.863826 0.721580 O\n0.088863 0.482756 0.475897 O\n",
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"spacegroup": 9
},
{
"id": "mp-753264",
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"structure_string": "Li4 V4 P4 O20\n1.0\n5.393435 -0.569665 0.694372\n2.679717 4.020131 5.911955\n0.087677 -9.054398 5.586055\nLi V P O\n4 4 4 20\ndirect\n0.673764 0.500648 0.884458 Li\n0.173690 0.000950 0.384649 Li\n0.326420 0.499007 0.115341 Li\n0.826175 0.999388 0.615519 Li\n0.243693 0.084294 0.800457 V\n0.255893 0.415919 0.699506 V\n0.744039 0.584119 0.300484 V\n0.756277 0.915751 0.199586 V\n0.963226 0.240612 0.087936 P\n0.463077 0.740795 0.587966 P\n0.036867 0.759208 0.912058 P\n0.536839 0.259354 0.412040 P\n0.292227 0.654318 0.963492 O\n0.792084 0.154586 0.463610 O\n0.707967 0.345413 0.036401 O\n0.207757 0.845701 0.536495 O\n0.513072 0.771234 0.242261 O\n0.012715 0.271328 0.742154 O\n0.486909 0.228825 0.757799 O\n0.987296 0.728635 0.257782 O\n0.449528 0.581382 0.671716 O\n0.949651 0.081289 0.171768 O\n0.550497 0.418663 0.328209 O\n0.050281 0.918666 0.828308 O\n0.027059 0.386869 0.173353 O\n0.526872 0.887018 0.673447 O\n0.972979 0.613035 0.826587 O\n0.473132 0.113034 0.326625 O\n0.217961 0.150991 0.978149 O\n0.717812 0.651299 0.478178 O\n0.782223 0.848685 0.021895 O\n0.282015 0.348983 0.521771 O\n",
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},
{
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"structure_string": "H20 N8 Cl4 O16\n1.0\n2.726333 7.241209 0.000000\n-2.726333 7.241209 0.000000\n0.000000 5.529192 11.982965\nH N Cl O\n20 8 4 16\ndirect\n0.340325 0.345169 0.302849 H\n0.345169 0.340325 0.802849 H\n0.659675 0.654831 0.697151 H\n0.654831 0.659675 0.197151 H\n0.603254 0.190295 0.702403 H\n0.809705 0.396746 0.797597 H\n0.396746 0.809705 0.297597 H\n0.190295 0.603254 0.202403 H\n0.600341 0.228121 0.128671 H\n0.771879 0.399659 0.371329 H\n0.399659 0.771879 0.871329 H\n0.228121 0.600341 0.628671 H\n0.353487 0.325564 0.088833 H\n0.062245 0.504168 0.692966 H\n0.646513 0.674436 0.911167 H\n0.325564 0.353487 0.588833 H\n0.504168 0.062245 0.192966 H\n0.937755 0.495832 0.307034 H\n0.495832 0.937755 0.807034 H\n0.674436 0.646513 0.411167 H\n0.440511 0.248732 0.156775 N\n0.756388 0.573178 0.761827 N\n0.573178 0.756388 0.261827 N\n0.243612 0.426822 0.238173 N\n0.751268 0.559489 0.343225 N\n0.248732 0.440511 0.656775 N\n0.559489 0.751268 0.843225 N\n0.426822 0.243612 0.738173 N\n0.819107 0.970988 0.423704 Cl\n0.970988 0.819107 0.923704 Cl\n0.180893 0.029012 0.576297 Cl\n0.029012 0.180893 0.076297 Cl\n0.218373 0.079204 0.657816 O\n0.869945 0.081394 0.895445 O\n0.918606 0.130055 0.604555 O\n0.130055 0.918606 0.104555 O\n0.781627 0.920796 0.342184 O\n0.079204 0.218373 0.157816 O\n0.081394 0.869945 0.395445 O\n0.920796 0.781627 0.842184 O\n0.789610 0.843787 0.535043 O\n0.156213 0.210390 0.964957 O\n0.210390 0.156213 0.464957 O\n0.843787 0.789610 0.035043 O\n0.614062 0.260949 0.422177 O\n0.739051 0.385938 0.077823 O\n0.385938 0.739051 0.577823 O\n0.260949 0.614062 0.922177 O\n",
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"formula_full": "H20 N8 Cl4 O16",
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},
{
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"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
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},
{
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{
"id": "mp-777577",
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"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n4.437595 7.603784 0.000000\n-4.437595 7.603784 0.000000\n0.000000 4.737977 13.723792\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.854580 0.736288 0.512841 Li\n0.500294 0.749778 0.625233 Li\n0.764579 0.645100 0.986938 Li\n0.250222 0.499706 0.374767 Li\n0.645016 0.263527 0.236881 Li\n0.736473 0.354984 0.763119 Li\n0.263712 0.145420 0.487159 Li\n0.354900 0.235421 0.013062 Li\n0.750331 0.998746 0.876490 Li\n0.001254 0.249669 0.123510 Li\n0.236813 0.854506 0.262257 Li\n0.145494 0.763187 0.737743 Li\n0.077307 0.319628 0.910042 Mn\n0.680372 0.922693 0.089958 Mn\n0.423555 0.682636 0.838268 V\n0.317364 0.576445 0.161732 V\n0.923002 0.182650 0.337954 V\n0.182227 0.423046 0.588251 V\n0.817350 0.076998 0.662046 V\n0.576954 0.817773 0.411749 V\n0.869663 0.417621 0.506373 P\n0.630503 0.582156 0.243602 P\n0.824414 0.675623 0.749621 P\n0.083451 0.629936 0.992279 P\n0.673782 0.326218 0.000000 P\n0.582379 0.130337 0.493627 P\n0.417844 0.369497 0.756398 P\n0.324377 0.175586 0.250379 P\n0.917105 0.869679 0.256061 P\n0.173372 0.826628 0.500000 P\n0.370064 0.916549 0.007721 P\n0.130321 0.082895 0.743939 P\n0.719237 0.608466 0.511178 O\n0.613888 0.660752 0.328869 O\n0.668004 0.692526 0.144617 O\n0.834060 0.305108 0.604653 O\n0.886121 0.339502 0.420932 O\n0.190039 0.643092 0.496758 O\n0.892115 0.557742 0.843757 O\n0.451070 0.572211 0.259713 O\n0.946815 0.602819 0.656274 O\n0.108454 0.719129 0.260775 O\n0.780539 0.390829 0.239319 O\n0.641422 0.691576 0.745483 O\n0.855738 0.312177 0.004403 O\n0.160002 0.613308 0.078516 O\n0.660498 0.113879 0.579068 O\n0.551749 0.397679 0.093683 O\n0.199340 0.663644 0.894877 O\n0.391534 0.280763 0.488822 O\n0.602321 0.448251 0.906317 O\n0.694892 0.165940 0.395347 O\n0.048907 0.427927 0.490393 O\n0.427789 0.548930 0.740287 O\n0.308424 0.358578 0.254517 O\n0.927851 0.048671 0.240803 O\n0.075230 0.447729 0.009267 O\n0.687823 0.144262 0.995597 O\n0.572073 0.951093 0.509607 O\n0.951329 0.072149 0.759197 O\n0.307474 0.331996 0.855383 O\n0.397181 0.053185 0.343726 O\n0.609171 0.219461 0.760681 O\n0.805322 0.833781 0.354803 O\n0.442258 0.107885 0.156243 O\n0.339248 0.386112 0.671131 O\n0.839523 0.885739 0.170490 O\n0.140610 0.191237 0.248093 O\n0.356908 0.809961 0.503242 O\n0.221481 0.105058 0.015356 O\n0.894942 0.778519 0.984644 O\n0.052296 0.898182 0.593615 O\n0.552271 0.924770 0.990733 O\n0.101818 0.947704 0.406385 O\n0.808763 0.859390 0.751907 O\n0.114261 0.160477 0.829510 O\n0.166219 0.194678 0.645197 O\n0.336356 0.800660 0.105123 O\n0.386692 0.839998 0.921484 O\n0.280871 0.891546 0.739225 O\n",
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"elements": [
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],
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"volume": 926.1504835292415,
"volume_molar": 6.9717607209439425,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.04607338,
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"updated_at": "2021-11-28T01:39:22.016000Z",
"spacegroup": 5
},
{
"id": "mp-1096090",
"created_at": "2022-09-04T14:48:26.878226Z",
"structure_string": "Na1 Tl2 Hg1\n1.0\n-6.121396 6.522159 9.227826\n6.121396 -6.522159 9.227826\n6.121396 6.522159 -9.227826\nNa Tl Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.260110 0.260110 Tl\n0.000000 0.739890 0.739890 Tl\n0.000000 0.500000 0.500000 Hg\n",
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"formula_full": "Na1 Tl2 Hg1",
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"formula_anonymous": "ABC2",
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{
"id": "mp-764738",
"created_at": "2022-09-04T14:48:26.883673Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.337775 0.000000 0.000000\n0.065245 9.039669 0.000000\n0.098252 0.040528 10.130094\nLi Fe B O\n2 8 8 24\ndirect\n0.650280 0.002559 0.895509 Li\n0.850356 0.511772 0.653977 Li\n0.158460 0.825602 0.876686 Fe\n0.839900 0.848134 0.625539 Fe\n0.338409 0.666736 0.133324 Fe\n0.658023 0.666343 0.380825 Fe\n0.340759 0.325135 0.627260 Fe\n0.161041 0.165639 0.375040 Fe\n0.650472 0.343302 0.880287 Fe\n0.843360 0.167483 0.127030 Fe\n0.159422 0.829145 0.375959 B\n0.337588 0.658775 0.631438 B\n0.827703 0.830458 0.124808 B\n0.666136 0.679651 0.876143 B\n0.337291 0.330730 0.130538 B\n0.668319 0.328712 0.377778 B\n0.160724 0.158396 0.874848 B\n0.831030 0.180945 0.629089 B\n0.254688 0.967451 0.370550 O\n0.069910 0.800080 0.078350 O\n0.729671 0.969533 0.111363 O\n0.207407 0.778973 0.684626 O\n0.302597 0.706442 0.333696 O\n0.795145 0.810684 0.845808 O\n0.919082 0.804275 0.423968 O\n0.430268 0.696292 0.937818 O\n0.218971 0.523815 0.627243 O\n0.582395 0.674834 0.582517 O\n0.690232 0.714126 0.179468 O\n0.241706 0.469394 0.135612 O\n0.760107 0.546698 0.842877 O\n0.286511 0.278183 0.820163 O\n0.428691 0.298470 0.427807 O\n0.761297 0.467174 0.381721 O\n0.578167 0.304604 0.081569 O\n0.069728 0.196564 0.569307 O\n0.197185 0.208284 0.173460 O\n0.704631 0.314260 0.661197 O\n0.807564 0.208865 0.326666 O\n0.279768 0.022995 0.881263 O\n0.915189 0.175859 0.924690 O\n0.729702 0.050155 0.656111 O\n",
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{
"id": "mp-12920",
"created_at": "2022-09-04T14:48:26.890607Z",
"structure_string": "Ce2 P2 Ir2\n1.0\n-2.015516 2.015516 7.211606\n2.015516 -2.015516 7.211606\n2.015516 2.015516 -7.211606\nCe P Ir\n2 2 2\ndirect\n0.750655 0.750655 0.000000 Ce\n0.500655 0.000655 0.500000 Ce\n0.169955 0.169955 0.000000 P\n0.919955 0.419955 0.500000 P\n0.084920 0.584920 0.500000 Ir\n0.334920 0.334920 0.000000 Ir\n",
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],
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"density": 10.296463667794248,
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"formula_full": "Ce2 P2 Ir2",
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]
}