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{
"id": "mp-1211716",
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"structure_string": "K8 Ti4 Ge4 P8 O40\n1.0\n6.494477 0.000000 0.000000\n0.000000 10.448627 0.000000\n0.000000 0.000000 12.797158\nK Ti Ge P O\n8 4 4 8 40\ndirect\n0.197932 0.582526 0.105500 K\n0.802068 0.082526 0.894500 K\n0.302068 0.582526 0.605500 K\n0.697932 0.082526 0.394500 K\n0.779629 0.328477 0.121305 K\n0.220371 0.828477 0.878695 K\n0.720371 0.328477 0.621305 K\n0.279629 0.828477 0.378695 K\n0.498187 0.023185 0.131637 Ti\n0.501813 0.523185 0.868363 Ti\n0.001813 0.023185 0.631637 Ti\n0.998187 0.523185 0.368363 Ti\n0.256227 0.272317 0.254278 Ge\n0.743773 0.772317 0.745722 Ge\n0.243773 0.272317 0.754278 Ge\n0.756227 0.772317 0.245722 Ge\n0.003680 0.025949 0.181375 P\n0.996320 0.525949 0.818625 P\n0.496320 0.025949 0.681375 P\n0.503680 0.525949 0.318625 P\n0.336657 0.275406 0.000495 P\n0.663343 0.775406 0.999505 P\n0.163343 0.275406 0.500495 P\n0.836657 0.775406 0.499505 P\n0.193749 0.997786 0.112793 O\n0.806251 0.497786 0.887207 O\n0.306251 0.997786 0.612793 O\n0.693749 0.497786 0.387207 O\n0.195483 0.294012 0.098446 O\n0.804517 0.794012 0.901554 O\n0.304517 0.294012 0.598446 O\n0.695483 0.794012 0.401554 O\n0.041364 0.142537 0.255984 O\n0.958636 0.642537 0.744016 O\n0.458636 0.142537 0.755984 O\n0.541364 0.642537 0.244016 O\n0.313713 0.556405 0.386974 O\n0.686287 0.056405 0.613026 O\n0.186287 0.556405 0.886974 O\n0.813713 0.056405 0.113026 O\n0.309427 0.252630 0.405034 O\n0.690573 0.752630 0.594966 O\n0.190573 0.252630 0.905034 O\n0.809427 0.752630 0.094966 O\n0.457433 0.154635 0.227404 O\n0.542567 0.654635 0.772596 O\n0.042567 0.154635 0.727404 O\n0.957433 0.654635 0.272596 O\n0.461146 0.409790 0.244738 O\n0.538854 0.909790 0.755262 O\n0.038854 0.409790 0.744738 O\n0.961146 0.909790 0.255262 O\n0.486489 0.161723 0.013979 O\n0.513511 0.661723 0.986021 O\n0.013511 0.161723 0.513979 O\n0.986489 0.661723 0.486021 O\n0.032882 0.398659 0.488651 O\n0.967118 0.898659 0.511349 O\n0.467118 0.398659 0.988651 O\n0.532882 0.898659 0.011349 O\n0.056676 0.396062 0.274119 O\n0.943324 0.896062 0.725881 O\n0.443324 0.396062 0.774119 O\n0.556676 0.896062 0.225881 O\n",
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"formula_full": "K8 Ti4 Ge4 P8 O40",
"formula_reduced": "K2TiGe(PO5)2",
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"energy": -477.10988214,
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"updated_at": "2021-11-28T01:37:44.818000Z",
"spacegroup": 33
},
{
"id": "mp-1212249",
"created_at": "2022-09-04T14:39:27.252826Z",
"structure_string": "Hf6 Ag2 Hg6 F40\n1.0\n5.388777 -9.333636 0.000000\n5.388777 9.333636 0.000000\n0.000000 0.000000 8.632574\nHf Ag Hg F\n6 2 6 40\ndirect\n0.418263 0.140061 0.250000 Hf\n0.581737 0.859939 0.750000 Hf\n0.859939 0.278202 0.250000 Hf\n0.140061 0.721798 0.750000 Hf\n0.721798 0.581737 0.250000 Hf\n0.278202 0.418263 0.750000 Hf\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.270719 0.430539 0.250000 Hg\n0.729281 0.569461 0.750000 Hg\n0.569461 0.840181 0.250000 Hg\n0.430539 0.159819 0.750000 Hg\n0.159819 0.729281 0.250000 Hg\n0.840181 0.270719 0.750000 Hg\n0.425068 0.145162 0.020026 F\n0.574932 0.854838 0.979974 F\n0.854838 0.279906 0.020026 F\n0.574932 0.854838 0.520026 F\n0.145162 0.720094 0.979974 F\n0.425068 0.145162 0.479974 F\n0.720094 0.574932 0.020026 F\n0.145162 0.720094 0.520026 F\n0.279906 0.425068 0.979974 F\n0.854838 0.279906 0.479974 F\n0.279906 0.425068 0.520026 F\n0.720094 0.574932 0.479974 F\n0.282731 0.222085 0.250000 F\n0.717269 0.777915 0.750000 F\n0.777915 0.060647 0.250000 F\n0.222085 0.939353 0.750000 F\n0.939353 0.717269 0.250000 F\n0.060647 0.282731 0.750000 F\n0.029692 0.233115 0.250000 F\n0.970308 0.766885 0.750000 F\n0.766885 0.796578 0.250000 F\n0.233115 0.203422 0.750000 F\n0.203422 0.970308 0.250000 F\n0.796578 0.029692 0.750000 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n0.634210 0.185476 0.250000 F\n0.365790 0.814524 0.750000 F\n0.814524 0.448734 0.250000 F\n0.185476 0.551266 0.750000 F\n0.551266 0.365790 0.250000 F\n0.448734 0.634210 0.750000 F\n0.053303 0.467552 0.250000 F\n0.946697 0.532448 0.750000 F\n0.532448 0.585751 0.250000 F\n0.467552 0.414249 0.750000 F\n0.414249 0.946697 0.250000 F\n0.585751 0.053303 0.750000 F\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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"Hg",
"F"
],
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"formula_full": "Hf6 Ag2 Hg6 F40",
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"updated_at": "2021-11-28T01:34:28.796000Z",
"spacegroup": 176
},
{
"id": "mp-866714",
"created_at": "2022-09-04T14:39:29.654089Z",
"structure_string": "La12 Ni4 Br12\n1.0\n-6.113339 6.113339 5.808900\n6.113339 -6.113339 5.808900\n6.113339 6.113339 -5.808900\nLa Ni Br\n12 4 12\ndirect\n0.387571 0.612429 0.000000 La\n0.612429 0.387571 0.000000 La\n0.637571 0.137571 0.275143 La\n0.862429 0.362429 0.724857 La\n0.407628 0.402222 0.262995 La\n0.139227 0.144634 0.737005 La\n0.110773 0.347778 0.505406 La\n0.842372 0.605366 0.494594 La\n0.597778 0.592372 0.737005 La\n0.855366 0.860773 0.262995 La\n0.652222 0.889227 0.494594 La\n0.394634 0.157628 0.505406 La\n0.626962 0.626962 0.253923 Ni\n0.373038 0.373038 0.746077 Ni\n0.876962 0.123038 0.500000 Ni\n0.623038 0.376962 0.500000 Ni\n0.366040 0.633960 0.500000 Br\n0.133960 0.866040 0.500000 Br\n0.116040 0.116040 0.232080 Br\n0.883960 0.883960 0.767920 Br\n0.891565 0.636661 0.000953 Br\n0.635708 0.890611 0.999047 Br\n0.614292 0.113339 0.754903 Br\n0.358435 0.859389 0.245097 Br\n0.363339 0.108435 0.999047 Br\n0.109389 0.364292 0.000953 Br\n0.886661 0.385708 0.245097 Br\n0.140611 0.641565 0.754903 Br\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:34.027000Z",
"spacegroup": 98
},
{
"id": "mp-1097504",
"created_at": "2022-09-04T14:47:29.081653Z",
"structure_string": "Mg1 Sn1 Ru2\n1.0\n-5.232381 5.405103 7.676169\n5.232381 -5.405103 7.676169\n5.232381 5.405103 -7.676169\nMg Sn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sn\n0.000000 0.260484 0.260484 Ru\n0.000000 0.739516 0.739516 Ru\n",
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"elements": [
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],
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"density": 0.6600174429662966,
"density_atomic": 0.004606299137456376,
"volume": 868.3760825417914,
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"formula_full": "Mg1 Sn1 Ru2",
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"formula_anonymous": "ABC2",
"energy": -13.1327318,
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"updated_at": "2021-11-28T01:38:09.009000Z",
"spacegroup": 71
},
{
"id": "mp-28018",
"created_at": "2022-09-04T14:47:24.779019Z",
"structure_string": "Be16 H64 N32\n1.0\n-5.167255 5.167255 8.130679\n5.167255 -5.167255 8.130679\n5.167255 5.167255 -8.130679\nBe H N\n16 64 32\ndirect\n0.754451 0.062962 0.444784 Be\n0.812962 0.868178 0.808511 Be\n0.059667 0.004451 0.191489 Be\n0.495549 0.440333 0.808511 Be\n0.631822 0.687038 0.191489 Be\n0.190333 0.881822 0.444784 Be\n0.437038 0.745549 0.555216 Be\n0.618178 0.309667 0.555216 Be\n0.995549 0.187038 0.055216 Be\n0.937038 0.381822 0.691489 Be\n0.690333 0.245549 0.308511 Be\n0.254451 0.809667 0.691489 Be\n0.118178 0.562962 0.308511 Be\n0.559667 0.368178 0.055216 Be\n0.312962 0.504451 0.944784 Be\n0.131822 0.940333 0.944784 Be\n0.632201 0.637348 0.598296 H\n0.466096 0.460949 0.598296 H\n0.862652 0.867799 0.401704 H\n0.617799 0.716096 0.505147 H\n0.210949 0.112652 0.494853 H\n0.387348 0.289051 0.505147 H\n0.783904 0.882201 0.494853 H\n0.039051 0.033904 0.401704 H\n0.117799 0.612652 0.901704 H\n0.283904 0.789051 0.901704 H\n0.887348 0.382201 0.098296 H\n0.132201 0.533904 0.994853 H\n0.539051 0.137348 0.005147 H\n0.362652 0.960949 0.994853 H\n0.966096 0.367799 0.005147 H\n0.710949 0.216096 0.098296 H\n0.872245 0.478640 0.526549 H\n0.154304 0.547909 0.526549 H\n0.021360 0.627755 0.473451 H\n0.377755 0.404304 0.106395 H\n0.297909 0.271360 0.893605 H\n0.228640 0.202091 0.106395 H\n0.095696 0.122245 0.893605 H\n0.952091 0.345696 0.473451 H\n0.877755 0.771360 0.973451 H\n0.595696 0.702091 0.973451 H\n0.728640 0.622245 0.026549 H\n0.457777 0.215529 0.251569 H\n0.372245 0.845696 0.393605 H\n0.521360 0.047909 0.393605 H\n0.654304 0.127755 0.606395 H\n0.797909 0.904304 0.026549 H\n0.542354 0.394259 0.374153 H\n0.331799 0.479895 0.374153 H\n0.105741 0.957646 0.625847 H\n0.707646 0.581799 0.351904 H\n0.229895 0.355741 0.648096 H\n0.144259 0.270105 0.351904 H\n0.918201 0.792354 0.648096 H\n0.020105 0.168201 0.625847 H\n0.207646 0.855741 0.125847 H\n0.418201 0.770105 0.125847 H\n0.644259 0.292354 0.874153 H\n0.042354 0.668201 0.148096 H\n0.520105 0.894259 0.851904 H\n0.605741 0.979895 0.148096 H\n0.831799 0.457646 0.851904 H\n0.729895 0.081799 0.874153 H\n0.786039 0.043792 0.751569 H\n0.793792 0.542223 0.757752 H\n0.784471 0.036040 0.242248 H\n0.463960 0.715529 0.757752 H\n0.957777 0.706208 0.242248 H\n0.465529 0.207777 0.751569 H\n0.456208 0.713961 0.248431 H\n0.292223 0.034471 0.248431 H\n0.963961 0.206208 0.748431 H\n0.956208 0.707777 0.742248 H\n0.965529 0.213961 0.257752 H\n0.286040 0.534471 0.742248 H\n0.792223 0.543792 0.257752 H\n0.284471 0.042223 0.748431 H\n0.293792 0.536040 0.251569 H\n0.452091 0.978640 0.606395 H\n0.562165 0.296096 0.363164 N\n0.300998 0.567067 0.363164 N\n0.203904 0.937835 0.636836 N\n0.687835 0.550999 0.233931 N\n0.317067 0.453904 0.766069 N\n0.046096 0.182933 0.233931 N\n0.949002 0.812165 0.766069 N\n0.932933 0.199002 0.636836 N\n0.187835 0.953904 0.136836 N\n0.449002 0.682933 0.136836 N\n0.546096 0.312165 0.863164 N\n0.062165 0.699002 0.266069 N\n0.432933 0.796096 0.733931 N\n0.703904 0.067067 0.266069 N\n0.800999 0.437835 0.733931 N\n0.817067 0.050998 0.863164 N\n0.877079 0.877079 0.000000 N\n0.627079 0.127079 0.500000 N\n0.372921 0.872921 0.500000 N\n0.622921 0.622921 0.000000 N\n0.872921 0.372921 0.500000 N\n0.122921 0.122921 0.000000 N\n0.377079 0.377079 0.000000 N\n0.127079 0.627079 0.500000 N\n0.625000 0.239110 0.114110 N\n0.989110 0.375000 0.114110 N\n0.260890 0.875000 0.885890 N\n0.125000 0.510890 0.885890 N\n0.125000 0.010890 0.385890 N\n0.760890 0.875000 0.385890 N\n0.489110 0.375000 0.614110 N\n0.625000 0.739110 0.614110 N\n",
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"elements": [
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"H",
"N"
],
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"density": 1.2561841672296468,
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"volume": 868.3735667468354,
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"formula_full": "Be16 H64 N32",
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"formula_anonymous": "AB2C4",
"energy": -619.18732156,
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},
{
"id": "mp-1264218",
"created_at": "2022-09-04T14:43:52.127252Z",
"structure_string": "Li8 Mn8 Si12 O36\n1.0\n10.599562 0.001301 -0.142758\n0.000907 7.281799 0.000639\n-3.816256 0.000489 11.301948\nLi Mn Si O\n8 8 12 36\ndirect\n0.052860 0.941047 0.617617 Li\n0.052853 0.558917 0.117606 Li\n0.421016 0.075625 0.689193 Li\n0.578997 0.575742 0.810776 Li\n0.421003 0.424258 0.189224 Li\n0.578984 0.924375 0.310807 Li\n0.947147 0.441083 0.882394 Li\n0.947140 0.058953 0.382383 Li\n0.049468 0.887205 0.914018 Mn\n0.049470 0.612472 0.414028 Mn\n0.433716 0.666647 0.548176 Mn\n0.565835 0.167070 0.951759 Mn\n0.434165 0.832930 0.048241 Mn\n0.566284 0.333353 0.451824 Mn\n0.950530 0.387528 0.585972 Mn\n0.950532 0.112795 0.085982 Mn\n0.222937 0.524257 0.942786 Si\n0.238572 0.145990 0.845315 Si\n0.266506 0.484396 0.705451 Si\n0.222953 0.975624 0.442810 Si\n0.238594 0.353887 0.345285 Si\n0.266521 0.015512 0.205428 Si\n0.733479 0.984488 0.794572 Si\n0.761406 0.646113 0.654715 Si\n0.777047 0.024376 0.557190 Si\n0.733494 0.515604 0.294549 Si\n0.761428 0.854010 0.154685 Si\n0.777063 0.475743 0.057214 Si\n0.092141 0.615645 0.964950 O\n0.117061 0.004464 0.786071 O\n0.133506 0.503088 0.587627 O\n0.187694 0.301842 0.922917 O\n0.092147 0.884283 0.464948 O\n0.236411 0.593989 0.815615 O\n0.283146 0.257918 0.741059 O\n0.117039 0.495522 0.286058 O\n0.360996 0.568741 0.049945 O\n0.133498 0.996899 0.087626 O\n0.376147 0.049772 0.927753 O\n0.187730 0.198116 0.422936 O\n0.236471 0.905972 0.315652 O\n0.406907 0.554130 0.696512 O\n0.283122 0.242001 0.241018 O\n0.360998 0.931027 0.549981 O\n0.376145 0.450027 0.427684 O\n0.406917 0.945681 0.196475 O\n0.593083 0.054319 0.803525 O\n0.623855 0.549973 0.572316 O\n0.639002 0.068973 0.450019 O\n0.716878 0.757999 0.758982 O\n0.593093 0.445870 0.303488 O\n0.763529 0.094028 0.684348 O\n0.812270 0.801884 0.577064 O\n0.623853 0.950228 0.072247 O\n0.866502 0.003101 0.912374 O\n0.639004 0.431259 0.950055 O\n0.882961 0.504478 0.713942 O\n0.716854 0.742082 0.258941 O\n0.763589 0.406011 0.184385 O\n0.907853 0.115717 0.535052 O\n0.812306 0.698158 0.077083 O\n0.866494 0.496912 0.412373 O\n0.882939 0.995536 0.213929 O\n0.907859 0.384354 0.035050 O\n",
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