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{
"id": "mp-1179664",
"created_at": "2022-09-04T14:39:38.111582Z",
"structure_string": "V8 Hg8 O28\n1.0\n3.457299 0.000000 0.000000\n0.000000 19.266052 0.000000\n0.000000 0.000000 12.002204\nV Hg O\n8 8 28\ndirect\n0.250000 0.702017 0.464892 V\n0.750000 0.048387 0.067480 V\n0.250000 0.451613 0.567480 V\n0.250000 0.951613 0.932520 V\n0.750000 0.797983 0.964892 V\n0.750000 0.548387 0.432520 V\n0.750000 0.297983 0.535108 V\n0.250000 0.202017 0.035108 V\n0.250000 0.403743 0.800256 Hg\n0.750000 0.596257 0.199744 Hg\n0.250000 0.903743 0.699744 Hg\n0.750000 0.096257 0.300256 Hg\n0.250000 0.291121 0.233064 Hg\n0.250000 0.791121 0.266936 Hg\n0.750000 0.208879 0.733064 Hg\n0.750000 0.708879 0.766936 Hg\n0.250000 0.482660 0.113902 O\n0.750000 0.490652 0.576824 O\n0.250000 0.710326 0.633617 O\n0.250000 0.776796 0.574038 O\n0.250000 0.251910 0.622653 O\n0.250000 0.361000 0.516076 O\n0.750000 0.789674 0.133617 O\n0.250000 0.009348 0.076824 O\n0.750000 0.248090 0.122653 O\n0.750000 0.139000 0.016076 O\n0.750000 0.223204 0.425962 O\n0.250000 0.509348 0.423176 O\n0.250000 0.276796 0.925962 O\n0.250000 0.982660 0.386098 O\n0.750000 0.517340 0.886098 O\n0.750000 0.574878 0.935072 O\n0.750000 0.074878 0.564928 O\n0.750000 0.723204 0.074038 O\n0.750000 0.289674 0.366383 O\n0.250000 0.210326 0.866383 O\n0.750000 0.639000 0.483924 O\n0.250000 0.861000 0.983924 O\n0.250000 0.925122 0.435072 O\n0.750000 0.017340 0.613902 O\n0.250000 0.751910 0.877347 O\n0.250000 0.425122 0.064928 O\n0.750000 0.748090 0.377347 O\n0.750000 0.990652 0.923176 O\n",
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"formula_full": "V8 Hg8 O28",
"formula_reduced": "V2Hg2O7",
"formula_anonymous": "A2B2C7",
"energy": -247.5540331,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.888000Z",
"spacegroup": 62
},
{
"id": "mp-1522034",
"created_at": "2022-09-04T14:39:39.342122Z",
"structure_string": "Na1 Eu1 Nb1 W1 O6\n1.0\n-0.000000 -4.050216 -4.050216\n4.050216 0.000000 -4.050216\n4.050216 -4.050216 0.000000\nNa Eu Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.750464 0.249536 0.249536 O\n0.249536 0.750464 0.750464 O\n0.750464 0.249536 0.750464 O\n0.249536 0.750464 0.249536 O\n0.750464 0.750464 0.249536 O\n0.249536 0.249536 0.750464 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Nb",
"W",
"O"
],
"chemical_system": "Eu-Na-Nb-O-W",
"density": 6.844229307103098,
"density_atomic": 0.07525501548169222,
"volume": 132.88150877376094,
"volume_molar": 8.002311502367633,
"formula_full": "Na1 Eu1 Nb1 W1 O6",
"formula_reduced": "NaEuNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -90.80577145,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:25.888000Z",
"spacegroup": 216
},
{
"id": "mp-17553",
"created_at": "2022-09-04T14:39:11.885090Z",
"structure_string": "Ti4 Mn8 Si10\n1.0\n-2.417561 3.626383 8.238752\n2.417561 -3.626383 8.238752\n2.417561 3.626383 -8.238752\nTi Mn Si\n4 8 10\ndirect\n0.688005 0.438005 0.750000 Ti\n0.311995 0.061995 0.750000 Ti\n0.311995 0.561995 0.250000 Ti\n0.688005 0.938005 0.250000 Ti\n0.285797 0.655371 0.630426 Mn\n0.714203 0.344629 0.369574 Mn\n0.975055 0.844629 0.130426 Mn\n0.024945 0.155371 0.869574 Mn\n0.682528 0.936733 0.745794 Mn\n0.317472 0.063267 0.254206 Mn\n0.809061 0.563267 0.245794 Mn\n0.190939 0.436733 0.754206 Mn\n0.458418 0.559638 0.898780 Si\n0.541582 0.440362 0.101220 Si\n0.339142 0.940362 0.398780 Si\n0.660858 0.059638 0.601220 Si\n0.606639 0.796130 0.810509 Si\n0.393361 0.203870 0.189491 Si\n0.014379 0.703870 0.310509 Si\n0.985621 0.296130 0.689491 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mn-Si-Ti",
"density": 5.240698608731248,
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"formula_full": "Ti4 Mn8 Si10",
"formula_reduced": "Ti2Mn4Si5",
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"energy": -166.34805089,
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"updated_at": "2021-11-28T01:34:25.888000Z",
"spacegroup": 72
},
{
"id": "mp-1194777",
"created_at": "2022-09-04T14:39:27.927381Z",
"structure_string": "Cu6 Hg4 Te12 O32\n1.0\n8.848843 0.000000 0.000000\n0.000000 8.848843 0.000000\n0.000000 0.000000 11.557881\nCu Hg Te O\n6 4 12 32\ndirect\n0.500000 0.000000 0.323055 Cu\n0.000000 0.500000 0.676945 Cu\n0.000000 0.500000 0.393285 Cu\n0.500000 0.000000 0.606715 Cu\n0.500000 0.000000 0.054500 Cu\n0.000000 0.500000 0.945500 Cu\n0.394946 0.605054 0.500000 Hg\n0.605054 0.394946 0.500000 Hg\n0.894946 0.894946 0.500000 Hg\n0.105054 0.105054 0.500000 Hg\n0.204938 0.781718 0.267825 Te\n0.795062 0.218282 0.267825 Te\n0.704938 0.718282 0.732175 Te\n0.295062 0.281718 0.732175 Te\n0.781718 0.204938 0.732175 Te\n0.218282 0.795062 0.732175 Te\n0.718282 0.704938 0.267825 Te\n0.281718 0.295062 0.267825 Te\n0.324699 0.675301 0.000000 Te\n0.675301 0.324699 0.000000 Te\n0.824699 0.824699 0.000000 Te\n0.175301 0.175301 0.000000 Te\n0.407661 0.800859 0.323002 O\n0.592339 0.199141 0.323002 O\n0.907661 0.699141 0.676998 O\n0.092339 0.300859 0.676998 O\n0.800859 0.407661 0.676998 O\n0.199141 0.592339 0.676998 O\n0.699141 0.907661 0.323002 O\n0.300859 0.092339 0.323002 O\n0.242093 0.612567 0.165822 O\n0.757907 0.387433 0.165822 O\n0.742093 0.887433 0.834178 O\n0.257907 0.112567 0.834178 O\n0.612567 0.242093 0.834178 O\n0.387433 0.757907 0.834178 O\n0.887433 0.742093 0.165822 O\n0.112567 0.257907 0.165822 O\n0.161080 0.651267 0.397036 O\n0.838920 0.348733 0.397036 O\n0.661080 0.848733 0.602964 O\n0.338920 0.151267 0.602964 O\n0.651267 0.161080 0.602964 O\n0.348733 0.838920 0.602964 O\n0.848733 0.661080 0.397036 O\n0.151267 0.338920 0.397036 O\n0.315730 0.877683 0.060906 O\n0.684270 0.122317 0.060906 O\n0.815730 0.622317 0.939094 O\n0.184270 0.377683 0.939094 O\n0.877683 0.315730 0.939094 O\n0.122317 0.684270 0.939094 O\n0.622317 0.815730 0.060906 O\n0.377683 0.184270 0.060906 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Cu",
"Hg",
"Te",
"O"
],
"chemical_system": "Cu-Hg-O-Te",
"density": 5.920688448138194,
"density_atomic": 0.059668148471529465,
"volume": 905.005457405235,
"volume_molar": 10.092722690856501,
"formula_full": "Cu6 Hg4 Te12 O32",
"formula_reduced": "Cu3Hg2(Te3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy": -290.17725588,
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"spacegroup": 90
},
{
"id": "mp-567900",
"created_at": "2022-09-04T14:39:36.006296Z",
"structure_string": "Lu8 Fe56 C4\n1.0\n8.688759 0.000000 0.000000\n0.000000 8.688759 0.000000\n0.000000 0.000000 11.600453\nLu Fe C\n8 56 4\ndirect\n0.356548 0.356548 0.500000 Lu\n0.856548 0.143452 0.000000 Lu\n0.143452 0.856548 0.000000 Lu\n0.741787 0.741787 0.000000 Lu\n0.241787 0.758213 0.500000 Lu\n0.758213 0.241787 0.500000 Lu\n0.643452 0.643452 0.500000 Lu\n0.258213 0.258213 0.000000 Lu\n0.096776 0.096776 0.798606 Fe\n0.642816 0.963956 0.825582 Fe\n0.684187 0.684187 0.754592 Fe\n0.564093 0.225176 0.119966 Fe\n0.935907 0.725176 0.380034 Fe\n0.142816 0.536044 0.674418 Fe\n0.642816 0.963956 0.174418 Fe\n0.774824 0.435907 0.880034 Fe\n0.536044 0.142816 0.674418 Fe\n0.857184 0.463956 0.674418 Fe\n0.684187 0.684187 0.245408 Fe\n0.000000 0.000000 0.608398 Fe\n0.403224 0.596776 0.298606 Fe\n0.225176 0.564093 0.880034 Fe\n0.963956 0.642816 0.174418 Fe\n0.357184 0.036044 0.825582 Fe\n0.725176 0.935907 0.380034 Fe\n0.064093 0.274824 0.619966 Fe\n0.815813 0.184187 0.254592 Fe\n0.274824 0.064093 0.380034 Fe\n0.403224 0.596776 0.701394 Fe\n0.225176 0.564093 0.119966 Fe\n0.903224 0.903224 0.798606 Fe\n0.463956 0.857184 0.325582 Fe\n0.935907 0.725176 0.619966 Fe\n0.142816 0.536044 0.325582 Fe\n0.357184 0.036044 0.174418 Fe\n0.725176 0.935907 0.619966 Fe\n0.564093 0.225176 0.880034 Fe\n0.903224 0.903224 0.201394 Fe\n0.184187 0.815813 0.254592 Fe\n0.536044 0.142816 0.325582 Fe\n0.036044 0.357184 0.174418 Fe\n0.274824 0.064093 0.619966 Fe\n0.596776 0.403224 0.701394 Fe\n0.500000 0.000000 0.000000 Fe\n0.064093 0.274824 0.380034 Fe\n0.315813 0.315813 0.245408 Fe\n0.000000 0.000000 0.391602 Fe\n0.184187 0.815813 0.745408 Fe\n0.500000 0.500000 0.891602 Fe\n0.435907 0.774824 0.119966 Fe\n0.096776 0.096776 0.201394 Fe\n0.463956 0.857184 0.674418 Fe\n0.815813 0.184187 0.745408 Fe\n0.963956 0.642816 0.825582 Fe\n0.315813 0.315813 0.754592 Fe\n0.857184 0.463956 0.325582 Fe\n0.774824 0.435907 0.119966 Fe\n0.500000 0.000000 0.500000 Fe\n0.036044 0.357184 0.825582 Fe\n0.596776 0.403224 0.298606 Fe\n0.435907 0.774824 0.880034 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.108398 Fe\n0.000000 0.500000 0.500000 Fe\n0.128045 0.128045 0.500000 C\n0.871955 0.871955 0.500000 C\n0.371955 0.628045 0.000000 C\n0.628045 0.371955 0.000000 C\n",
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"formula_full": "Lu8 Fe56 C4",
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},
{
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{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
"structure_string": "Ca32 Ti4 Mn28 O92\n1.0\n10.893259 -0.006661 -0.023595\n-0.009164 15.319420 -0.004668\n-0.023141 -0.003360 10.752811\nCa Ti Mn O\n32 4 28 92\ndirect\n0.019292 0.118138 0.506627 Ca\n0.012472 0.118706 0.994458 Ca\n0.020227 0.625658 0.497548 Ca\n0.021732 0.625734 0.994204 Ca\n0.526397 0.129296 0.504486 Ca\n0.535537 0.122348 0.973348 Ca\n0.525827 0.625080 0.498597 Ca\n0.522100 0.624678 0.993945 Ca\n0.492875 0.384554 0.996102 Ca\n0.478736 0.384684 0.508575 Ca\n0.487999 0.867387 0.995297 Ca\n0.481385 0.864774 0.514872 Ca\n0.967519 0.384640 0.999083 Ca\n0.975769 0.380170 0.507318 Ca\n0.974099 0.871851 0.004017 Ca\n0.972522 0.872740 0.508019 Ca\n0.230317 0.389976 0.253944 Ca\n0.225020 0.378958 0.729682 Ca\n0.228043 0.870357 0.245617 Ca\n0.228041 0.870389 0.744434 Ca\n0.730596 0.384592 0.244956 Ca\n0.727766 0.380271 0.748096 Ca\n0.732153 0.866444 0.246043 Ca\n0.727603 0.871589 0.745803 Ca\n0.241448 0.119704 0.264126 Ca\n0.270921 0.117964 0.732068 Ca\n0.273902 0.626586 0.256345 Ca\n0.271158 0.624270 0.755749 Ca\n0.774227 0.117576 0.252130 Ca\n0.775188 0.123658 0.756620 Ca\n0.771718 0.625014 0.255885 Ca\n0.772074 0.625906 0.754086 Ca\n0.996944 0.993585 0.250874 Ti\n0.251442 0.995486 0.995493 Ti\n0.257728 0.245230 0.963630 Ti\n0.985984 0.250946 0.269199 Ti\n0.995306 0.997604 0.751820 Mn\n-0.000021 0.502577 0.249429 Mn\n0.000993 0.500774 0.750125 Mn\n0.507427 0.986962 0.242609 Mn\n0.501745 0.998853 0.747447 Mn\n0.499428 0.503831 0.251612 Mn\n0.500064 0.501464 0.750342 Mn\n0.242150 0.993361 0.504973 Mn\n0.249766 0.501734 0.003940 Mn\n0.250635 0.503194 0.500400 Mn\n0.749596 0.998196 0.996580 Mn\n0.746350 0.000655 0.501966 Mn\n0.748912 0.503150 0.000824 Mn\n0.751035 0.500436 0.500321 Mn\n0.251811 0.250872 0.492846 Mn\n0.250534 0.747882 0.002092 Mn\n0.250353 0.748981 0.500045 Mn\n0.750846 0.250260 0.998721 Mn\n0.749025 0.250194 0.505946 Mn\n0.750177 0.748882 0.000529 Mn\n0.750709 0.749150 0.499991 Mn\n0.995160 0.251185 0.744024 Mn\n0.000712 0.747377 0.250401 Mn\n0.000799 0.749667 0.750608 Mn\n0.518893 0.256276 0.260568 Mn\n0.505210 0.250570 0.742731 Mn\n0.499524 0.747883 0.251805 Mn\n0.500033 0.747672 0.751223 Mn\n0.098368 0.266403 0.598864 O\n0.106004 0.771945 0.104912 O\n0.106154 0.772572 0.603195 O\n0.589370 0.259446 0.100545 O\n0.598041 0.269539 0.593606 O\n0.607304 0.772147 0.108870 O\n0.607879 0.765708 0.606616 O\n0.399543 0.210432 0.362255 O\n0.405614 0.231088 0.890677 O\n0.396231 0.726337 0.397515 O\n0.396887 0.730682 0.898039 O\n0.897438 0.229688 0.406826 O\n0.900648 0.234205 0.903824 O\n0.896836 0.729926 0.395591 O\n0.895791 0.730068 0.896196 O\n0.150348 0.242811 0.337984 O\n0.145330 0.229908 0.843169 O\n0.147002 0.730440 0.351625 O\n0.147650 0.730858 0.853292 O\n0.656088 0.222479 0.352716 O\n0.650104 0.228895 0.849682 O\n0.646504 0.728580 0.353905 O\n0.644805 0.729032 0.855956 O\n0.353252 0.266121 0.641581 O\n0.357716 0.773072 0.145977 O\n0.354918 0.769320 0.646066 O\n0.858931 0.271428 0.145465 O\n0.848226 0.273779 0.651150 O\n0.857326 0.769896 0.144920 O\n0.856672 0.771320 0.645269 O\n0.356760 0.484607 0.148388 O\n0.355407 0.481795 0.645268 O\n0.353549 0.998000 0.163869 O\n0.353904 0.980528 0.644821 O\n0.855738 0.481187 0.145272 O\n0.856623 0.478791 0.645410 O\n0.851858 0.981402 0.145706 O\n0.850688 0.977378 0.648462 O\n0.140308 0.010219 0.359287 O\n0.145448 0.025184 0.861353 O\n0.147611 0.520380 0.351313 O\n0.148984 0.514520 0.853365 O\n0.625626 0.029809 0.355422 O\n0.648181 0.020261 0.849069 O\n0.646746 0.519315 0.353688 O\n0.645345 0.521004 0.855277 O\n0.394449 0.021595 0.897233 O\n0.396181 0.522977 0.397574 O\n0.396817 0.513503 0.898826 O\n0.887694 0.020865 0.393922 O\n0.894991 0.016737 0.898873 O\n0.898192 0.518404 0.396162 O\n0.896328 0.517892 0.897161 O\n0.102361 0.481544 0.104735 O\n0.106372 0.479967 0.603432 O\n0.107072 0.984668 0.107851 O\n0.096746 0.981125 0.612073 O\n0.606890 0.481762 0.108316 O\n0.607466 0.482139 0.605167 O\n0.601791 0.986254 0.093724 O\n0.597448 0.980924 0.597817 O\n0.010837 0.376279 0.278466 O\n0.012771 0.374962 0.787072 O\n0.004822 0.872565 0.285521 O\n0.012476 0.874720 0.792184 O\n0.498530 0.377758 0.284984 O\n0.509379 0.374999 0.781712 O\n0.507800 0.871826 0.299462 O\n0.509227 0.874336 0.783642 O\n0.490831 0.124396 0.714344 O\n0.490964 0.627318 0.208961 O\n0.488614 0.624624 0.714126 O\n0.999288 0.130219 0.215716 O\n0.986477 0.125183 0.714655 O\n0.988694 0.625375 0.209011 O\n0.991171 0.624982 0.713101 O\n0.233235 0.150955 0.062150 O\n0.248449 0.120218 0.515949 O\n0.239578 0.627551 0.039162 O\n0.236669 0.626142 0.540416 O\n0.744680 0.124829 0.037473 O\n0.740875 0.125733 0.543902 O\n0.740369 0.625881 0.039734 O\n0.744985 0.624524 0.537887 O\n0.264917 0.376632 0.464399 O\n0.255164 0.358535 0.012979 O\n0.268469 0.874563 0.458117 O\n0.263076 0.878823 0.967856 O\n0.758446 0.373984 0.459823 O\n0.748855 0.375390 0.966043 O\n0.755413 0.875592 0.460782 O\n0.755666 0.874507 0.961945 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.149651448493413,
"density_atomic": 0.08693700175587253,
"volume": 1794.4028071966757,
"volume_molar": 6.927016849408667,
"formula_full": "Ca32 Ti4 Mn28 O92",
"formula_reduced": "Ca8TiMn7O23",
"formula_anonymous": "AB7C8D23",
"energy": -1219.15139946,
"energy_per_atom": -7.815073073461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.24339946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.900000Z",
"spacegroup": 1
},
{
"id": "mp-1026411",
"created_at": "2022-09-04T14:39:17.257670Z",
"structure_string": "Mg14 Sb1 C1\n1.0\n6.281796 0.000000 0.000000\n-3.140898 5.440194 0.000000\n0.000000 0.000000 9.976773\nMg Sb C\n14 1 1\ndirect\n0.158421 0.829210 0.125000 Mg\n0.169410 0.834705 0.625000 Mg\n0.670790 0.341579 0.125000 Mg\n0.665295 0.330590 0.625000 Mg\n0.670790 0.829210 0.125000 Mg\n0.665295 0.834705 0.625000 Mg\n0.329510 0.170490 0.354963 Mg\n0.329510 0.170490 0.895037 Mg\n0.329510 0.659020 0.354963 Mg\n0.329510 0.659020 0.895037 Mg\n0.840980 0.170490 0.354963 Mg\n0.840980 0.170490 0.895037 Mg\n0.833333 0.666667 0.374793 Mg\n0.833333 0.666667 0.875207 Mg\n0.166667 0.333333 0.625000 Sb\n0.166667 0.333333 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"C"
],
"chemical_system": "C-Mg-Sb",
"density": 2.308747411501991,
"density_atomic": 0.04692796005458745,
"volume": 340.948125198464,
"volume_molar": 12.832735011270334,
"formula_full": "Mg14 Sb1 C1",
"formula_reduced": "Mg14SbC",
"formula_anonymous": "ABC14",
"energy": -31.70941938,
"energy_per_atom": -1.98183871125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.70941938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.901000Z",
"spacegroup": 187
},
{
"id": "mp-21105",
"created_at": "2022-09-04T14:39:25.105047Z",
"structure_string": "Pu2 Si4\n1.0\n-2.000102 2.000102 7.027691\n2.000102 -2.000102 7.027691\n2.000102 2.000102 -7.027691\nPu Si\n2 4\ndirect\n0.500000 0.500000 0.000000 Pu\n0.250000 0.750000 0.500000 Pu\n0.832737 0.332737 0.500000 Si\n0.082737 0.082737 0.000000 Si\n0.667263 0.167263 0.500000 Si\n0.917263 0.917263 0.000000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Si"
],
"chemical_system": "Pu-Si",
"density": 8.86483972102173,
"density_atomic": 0.053354900340086955,
"volume": 112.45452548417639,
"volume_molar": 11.28694969274529,
"formula_full": "Pu2 Si4",
"formula_reduced": "PuSi2",
"formula_anonymous": "AB2",
"energy": -52.86240902,
"energy_per_atom": -8.810401503333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.14640902000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0143072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.903000Z",
"spacegroup": 141
}
]
}