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{
"id": "mp-569094",
"created_at": "2022-09-04T14:39:31.974787Z",
"structure_string": "P64 Se48\n1.0\n10.448517 0.000000 0.000000\n0.000000 12.728907 0.000000\n0.000000 0.000000 28.446544\nP Se\n64 48\ndirect\n0.642687 0.002825 0.744620 P\n0.250000 0.227589 0.832778 P\n0.750000 0.821477 0.398937 P\n0.357313 0.997175 0.255380 P\n0.857313 0.502825 0.755380 P\n0.857556 0.459629 0.129958 P\n0.750000 0.321477 0.101063 P\n0.142687 0.997175 0.255380 P\n0.857313 0.002825 0.744620 P\n0.250000 0.478442 0.982322 P\n0.142513 0.973572 0.854720 P\n0.857506 0.779166 0.912646 P\n0.142494 0.720834 0.412646 P\n0.750000 0.025286 0.213687 P\n0.750000 0.042734 0.678611 P\n0.750000 0.909874 0.877328 P\n0.750000 0.542734 0.821389 P\n0.750000 0.452997 0.501582 P\n0.750000 0.772411 0.167222 P\n0.642444 0.959629 0.370042 P\n0.857556 0.959629 0.370042 P\n0.142687 0.497175 0.244620 P\n0.250000 0.228717 0.306732 P\n0.857487 0.526428 0.354720 P\n0.250000 0.974714 0.786313 P\n0.250000 0.457266 0.178611 P\n0.250000 0.047003 0.001582 P\n0.250000 0.728717 0.193268 P\n0.642494 0.279166 0.587354 P\n0.250000 0.678523 0.898937 P\n0.250000 0.727589 0.667222 P\n0.250000 0.090126 0.122672 P\n0.642687 0.502825 0.755380 P\n0.750000 0.271283 0.806732 P\n0.142513 0.473572 0.645280 P\n0.357506 0.720834 0.412646 P\n0.357487 0.473572 0.645280 P\n0.357313 0.497175 0.244620 P\n0.642513 0.026428 0.145280 P\n0.857487 0.026428 0.145280 P\n0.750000 0.409874 0.622672 P\n0.250000 0.474714 0.713687 P\n0.750000 0.021558 0.482322 P\n0.750000 0.272411 0.332778 P\n0.250000 0.547003 0.498418 P\n0.357556 0.540371 0.870042 P\n0.750000 0.521558 0.017678 P\n0.250000 0.978442 0.517678 P\n0.642513 0.526428 0.354720 P\n0.142444 0.040371 0.629958 P\n0.750000 0.952997 0.998418 P\n0.250000 0.590126 0.377328 P\n0.857506 0.279166 0.587354 P\n0.142494 0.220834 0.087354 P\n0.357487 0.973572 0.854720 P\n0.642444 0.459629 0.129958 P\n0.250000 0.178523 0.601063 P\n0.750000 0.525286 0.286313 P\n0.750000 0.771283 0.693268 P\n0.250000 0.957266 0.321389 P\n0.142444 0.540371 0.870042 P\n0.642494 0.779166 0.912646 P\n0.357506 0.220834 0.087354 P\n0.357556 0.040371 0.629958 P\n0.916127 0.832757 0.737002 Se\n0.915957 0.841911 0.983827 Se\n0.584107 0.857923 0.132260 Se\n0.250000 0.105978 0.364943 Se\n0.084107 0.642077 0.632260 Se\n0.083873 0.167243 0.262998 Se\n0.750000 0.342755 0.022123 Se\n0.583930 0.056638 0.433094 Se\n0.415957 0.158089 0.016173 Se\n0.584107 0.357923 0.367740 Se\n0.083930 0.443362 0.933094 Se\n0.416127 0.167243 0.262998 Se\n0.583930 0.556638 0.066906 Se\n0.750000 0.894022 0.635057 Se\n0.250000 0.605978 0.135057 Se\n0.415893 0.642077 0.632260 Se\n0.084043 0.158089 0.016173 Se\n0.084107 0.142077 0.867740 Se\n0.916070 0.056638 0.433094 Se\n0.750000 0.356193 0.262071 Se\n0.915893 0.357923 0.367740 Se\n0.916070 0.556638 0.066906 Se\n0.750000 0.394022 0.864943 Se\n0.915957 0.341911 0.516173 Se\n0.416070 0.943362 0.566906 Se\n0.416070 0.443362 0.933094 Se\n0.250000 0.157245 0.522123 Se\n0.750000 0.842755 0.477877 Se\n0.916127 0.332757 0.762998 Se\n0.750000 0.856193 0.237929 Se\n0.750000 0.544217 0.570505 Se\n0.583873 0.332757 0.762998 Se\n0.250000 0.657245 0.977877 Se\n0.250000 0.143807 0.762071 Se\n0.083873 0.667243 0.237002 Se\n0.750000 0.044217 0.929495 Se\n0.584043 0.841911 0.983827 Se\n0.584043 0.341911 0.516173 Se\n0.415893 0.142077 0.867740 Se\n0.416127 0.667243 0.237002 Se\n0.583873 0.832757 0.737002 Se\n0.250000 0.643807 0.737929 Se\n0.915893 0.857923 0.132260 Se\n0.250000 0.455783 0.429495 Se\n0.250000 0.955783 0.070505 Se\n0.415957 0.658089 0.483827 Se\n0.084043 0.658089 0.483827 Se\n0.083930 0.943362 0.566906 Se\n",
"nsites": 112,
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"elements": [
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"density": 2.533554757504009,
"density_atomic": 0.029603478466422698,
"volume": 3783.3391818138643,
"volume_molar": 20.342679549737788,
"formula_full": "P64 Se48",
"formula_reduced": "P4Se3",
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"energy": -542.8837626899999,
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"updated_at": "2021-11-28T01:34:27.703000Z",
"spacegroup": 62
},
{
"id": "mp-607169",
"created_at": "2022-09-04T14:39:32.028520Z",
"structure_string": "Eu4 Ge8 Pt8\n1.0\n4.723100 0.000000 0.000000\n0.000000 9.373735 0.000000\n0.000000 0.225867 10.298523\nEu Ge Pt\n4 8 8\ndirect\n0.758480 0.629845 0.754906 Eu\n0.741520 0.129845 0.754906 Eu\n0.258480 0.870155 0.245094 Eu\n0.241520 0.370155 0.245094 Eu\n0.735511 0.374002 0.999387 Ge\n0.688576 0.108477 0.382178 Ge\n0.311424 0.891523 0.617822 Ge\n0.264489 0.625998 0.000613 Ge\n0.764489 0.874002 0.999387 Ge\n0.188576 0.391523 0.617822 Ge\n0.235511 0.125998 0.000613 Ge\n0.811424 0.608477 0.382178 Ge\n0.176264 0.140808 0.499934 Pt\n0.236925 0.378924 0.875220 Pt\n0.763075 0.621076 0.124780 Pt\n0.823736 0.859192 0.500066 Pt\n0.676264 0.359192 0.500066 Pt\n0.736925 0.121076 0.124780 Pt\n0.323736 0.640808 0.499934 Pt\n0.263075 0.878924 0.875220 Pt\n",
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"volume": 455.94741276790114,
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"formula_full": "Eu4 Ge8 Pt8",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:34:24.874000Z",
"spacegroup": 14
},
{
"id": "mp-1174502",
"created_at": "2022-09-04T14:39:32.035381Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.456591 7.650381 0.000000\n-1.456591 7.650381 0.000000\n0.000000 3.446553 9.628471\nLi Mn Co O\n7 2 3 12\ndirect\n0.838374 0.838374 0.420981 Li\n0.834555 0.834555 0.914539 Li\n0.495888 0.495888 0.262471 Li\n0.504112 0.504112 0.737529 Li\n0.161626 0.161626 0.579019 Li\n0.165445 0.165445 0.085461 Li\n0.000000 0.000000 0.500000 Li\n0.339295 0.339295 0.658201 Mn\n0.660705 0.660705 0.341799 Mn\n0.332997 0.332997 0.167266 Co\n0.000000 0.000000 0.000000 Co\n0.667003 0.667003 0.832734 Co\n0.759196 0.759196 0.632999 O\n0.751722 0.751722 0.137659 O\n0.408542 0.408542 0.474481 O\n0.420602 0.420602 0.965505 O\n0.088669 0.088669 0.796231 O\n0.092325 0.092325 0.294518 O\n0.911331 0.911331 0.203769 O\n0.907675 0.907675 0.705482 O\n0.579398 0.579398 0.034495 O\n0.591458 0.591458 0.525519 O\n0.240804 0.240804 0.367001 O\n0.248278 0.248278 0.862341 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.080019012410365,
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"volume": 214.5892731512055,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.00895793,
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"spacegroup": 12
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{
"id": "mp-683945",
"created_at": "2022-09-04T14:39:32.039328Z",
"structure_string": "K8 Er24 F80\n1.0\n4.091818 7.087018 0.000000\n-4.091818 7.087018 0.000000\n0.000000 4.689465 26.800114\nK Er F\n8 24 80\ndirect\n0.658869 0.658869 0.497112 K\n0.495046 0.495046 0.995042 K\n0.789608 0.789608 0.121824 K\n0.287206 0.287206 0.615355 K\n0.913618 0.913618 0.745837 K\n0.410686 0.410686 0.245268 K\n0.036077 0.036077 0.371958 K\n0.205532 0.205532 0.871196 K\n0.546776 0.024765 0.369485 Er\n0.789116 0.789116 0.617540 Er\n0.003918 0.003918 0.997643 Er\n0.896210 0.417200 0.748044 Er\n0.024765 0.546776 0.369485 Er\n0.485409 0.000764 0.999435 Er\n0.544949 0.544949 0.370103 Er\n0.279728 0.279728 0.118287 Er\n0.698964 0.698964 0.869532 Er\n0.801196 0.279849 0.118063 Er\n0.902537 0.419583 0.248465 Er\n0.155094 0.673613 0.499008 Er\n0.417200 0.896210 0.748044 Er\n0.697561 0.218488 0.869019 Er\n0.279849 0.801196 0.118063 Er\n0.419583 0.902537 0.248465 Er\n0.000764 0.485409 0.999435 Er\n0.272145 0.790986 0.618318 Er\n0.901947 0.901947 0.246974 Er\n0.418110 0.418110 0.746617 Er\n0.154484 0.154484 0.498974 Er\n0.218488 0.697561 0.869019 Er\n0.673613 0.155094 0.499008 Er\n0.790986 0.272145 0.618318 Er\n0.593073 0.923539 0.681641 F\n0.591186 0.269284 0.681199 F\n0.918145 0.263857 0.684995 F\n0.769619 0.091621 0.181593 F\n0.981831 0.430863 0.086242 F\n0.849391 0.511729 0.599093 F\n0.425635 0.092624 0.182901 F\n0.863431 0.863431 0.337120 F\n0.518823 0.518823 0.599284 F\n0.715230 0.268353 0.780502 F\n0.127224 0.462052 0.762918 F\n0.184337 0.526346 0.935729 F\n0.184740 0.184740 0.267082 F\n0.857262 0.182926 0.931989 F\n0.278744 0.834950 0.530947 F\n0.850770 0.179085 0.264781 F\n0.040339 0.717049 0.016228 F\n0.402593 0.402593 0.836726 F\n0.423457 0.765229 0.184119 F\n0.092624 0.425635 0.182901 F\n0.710109 0.710109 0.018624 F\n0.680903 0.020174 0.434103 F\n0.128949 0.128949 0.765615 F\n0.430863 0.981831 0.086242 F\n0.696857 0.696857 0.394095 F\n0.263857 0.918145 0.684995 F\n0.993187 0.644469 0.853286 F\n0.432862 0.432862 0.517194 F\n0.111314 0.111314 0.587216 F\n0.532286 0.532286 0.893292 F\n0.179085 0.850770 0.264781 F\n0.112473 0.112473 0.140909 F\n0.264893 0.604730 0.352530 F\n0.269284 0.591186 0.681199 F\n0.567654 0.567654 0.102526 F\n0.524326 0.849318 0.934960 F\n0.020174 0.680903 0.434103 F\n0.644469 0.993187 0.853286 F\n0.849318 0.524326 0.934960 F\n0.717035 0.717035 0.780519 F\n0.172350 0.172350 0.975668 F\n0.462052 0.127224 0.762918 F\n0.418790 0.863816 0.337214 F\n0.268353 0.715230 0.780502 F\n0.978370 0.978370 0.850636 F\n0.923539 0.593073 0.681641 F\n0.026833 0.586549 0.280304 F\n0.568932 0.238019 0.101877 F\n0.834950 0.278744 0.530947 F\n0.352286 0.681127 0.435135 F\n0.662789 0.113303 0.585976 F\n0.300823 0.852060 0.030183 F\n0.581734 0.581734 0.281586 F\n0.113303 0.662789 0.585976 F\n0.301210 0.301210 0.031487 F\n0.105070 0.429890 0.516816 F\n0.238019 0.568932 0.101877 F\n0.091621 0.769619 0.181593 F\n0.021652 0.351781 0.434422 F\n0.863816 0.418790 0.337214 F\n0.765229 0.423457 0.184119 F\n0.399761 0.845311 0.836022 F\n0.511729 0.849391 0.599093 F\n0.584827 0.584827 0.724549 F\n0.604730 0.264893 0.352530 F\n0.845311 0.399761 0.836022 F\n0.526346 0.184337 0.935729 F\n0.747397 0.747397 0.224067 F\n0.351781 0.021652 0.434422 F\n0.852060 0.300823 0.030183 F\n0.429890 0.105070 0.516816 F\n0.182926 0.857262 0.931989 F\n0.833288 0.833288 0.530706 F\n0.001688 0.001688 0.475536 F\n0.586549 0.026833 0.280304 F\n0.941572 0.941572 0.641023 F\n0.273051 0.273051 0.352687 F\n0.717049 0.040339 0.016228 F\n0.681127 0.352286 0.435135 F\n0.984311 0.984311 0.085012 F\n",
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"formula_full": "K8 Er24 F80",
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{
"id": "mp-1096401",
"created_at": "2022-09-04T14:39:32.039999Z",
"structure_string": "Zn2 Ir1 Pt1\n1.0\n-4.830489 5.267540 7.460065\n4.830489 -5.267540 7.460065\n4.830489 5.267540 -7.460065\nZn Ir Pt\n2 1 1\ndirect\n0.000000 0.251364 0.251364 Zn\n0.000000 0.748636 0.748636 Zn\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Pt\n",
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"formula_full": "Zn2 Ir1 Pt1",
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{
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"structure_string": "K2 Tl1 Co1 F6\n1.0\n6.288724 0.000000 0.000000\n3.144362 5.446195 0.000000\n3.144362 1.815398 5.134722\nK Tl Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n0.211394 0.788606 0.211394 F\n0.788606 0.788606 0.211394 F\n0.788606 0.211394 0.788606 F\n0.788606 0.211394 0.211394 F\n0.211394 0.788606 0.788606 F\n0.211394 0.211394 0.788606 F\n",
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{
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"structure_string": "C4 Br12 F4\n1.0\n6.604360 0.000000 0.000000\n0.000000 9.502543 0.000000\n0.000000 0.000000 10.229411\nC Br F\n4 12 4\ndirect\n0.105817 0.921834 0.250000 C\n0.605817 0.578166 0.750000 C\n0.394183 0.421834 0.250000 C\n0.894183 0.078166 0.750000 C\n0.869091 0.798057 0.250000 Br\n0.369091 0.701943 0.750000 Br\n0.630909 0.298057 0.250000 Br\n0.130909 0.201943 0.750000 Br\n0.267707 0.892509 0.092786 Br\n0.767707 0.607491 0.907214 Br\n0.232293 0.392509 0.407214 Br\n0.732293 0.107491 0.592786 Br\n0.732293 0.107491 0.907214 Br\n0.232293 0.392509 0.092786 Br\n0.767707 0.607491 0.592786 Br\n0.267707 0.892509 0.407214 Br\n0.038392 0.057346 0.250000 F\n0.538392 0.442654 0.750000 F\n0.461608 0.557346 0.250000 F\n0.961608 0.942654 0.750000 F\n",
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"id": "mp-1244870",
"created_at": "2022-09-04T14:39:31.988927Z",
"structure_string": "Ta50 N50\n1.0\n10.855810 0.408147 -0.263128\n0.424321 10.790414 -0.127208\n-0.260207 -0.116252 10.709272\nTa N\n50 50\ndirect\n0.828171 0.545035 0.998250 Ta\n0.076084 0.726049 0.030200 Ta\n0.494404 0.618217 0.151553 Ta\n0.216554 0.885933 0.281596 Ta\n0.005199 0.772341 0.762971 Ta\n0.911255 0.444737 0.239689 Ta\n0.311041 0.061366 0.452526 Ta\n0.191262 0.250080 0.285155 Ta\n0.774205 0.201855 0.949370 Ta\n0.952319 0.998267 0.294464 Ta\n0.010175 0.177451 0.794460 Ta\n0.053955 0.962959 0.564588 Ta\n0.807071 0.835889 0.457743 Ta\n0.560131 0.186164 0.724196 Ta\n0.792138 0.330237 0.694994 Ta\n0.421818 0.386599 0.277588 Ta\n0.741813 0.597475 0.399066 Ta\n0.721579 0.760259 0.147147 Ta\n0.559263 0.152848 0.416963 Ta\n0.998804 0.275619 0.039591 Ta\n0.509053 0.870053 0.368359 Ta\n0.214185 0.455662 0.091450 Ta\n0.313651 0.821100 0.545101 Ta\n0.588837 0.758232 0.875830 Ta\n0.290632 0.142455 0.718068 Ta\n0.673508 0.319796 0.205733 Ta\n0.821715 0.265340 0.424808 Ta\n0.279078 0.616334 0.338275 Ta\n0.349657 0.325911 0.523569 Ta\n0.539073 0.048172 0.932070 Ta\n0.967614 0.489529 0.509351 Ta\n0.777162 0.628409 0.679068 Ta\n0.551897 0.917029 0.648922 Ta\n0.400422 0.890713 0.106411 Ta\n0.720898 0.029215 0.141875 Ta\n0.600647 0.412352 0.497835 Ta\n0.463807 0.315661 0.031361 Ta\n0.015059 0.696810 0.305196 Ta\n0.787624 0.943006 0.836540 Ta\n0.469659 0.607912 0.621182 Ta\n0.267672 0.141531 0.998870 Ta\n0.022928 0.460898 0.834158 Ta\n0.051549 0.005024 0.031824 Ta\n0.612332 0.497435 0.844943 Ta\n0.292757 0.388036 0.821585 Ta\n0.344461 0.637552 0.871408 Ta\n0.789193 0.058559 0.591908 Ta\n0.174775 0.609151 0.601607 Ta\n0.083287 0.235472 0.537011 Ta\n0.257706 0.898605 0.792342 Ta\n0.318184 0.535168 0.697900 N\n0.814340 0.486673 0.807678 N\n0.497662 0.756718 0.516069 N\n0.704314 0.157802 0.298746 N\n0.373728 0.974558 0.931760 N\n0.139557 0.303257 0.908977 N\n0.152208 0.621147 0.175704 N\n0.110968 0.575016 0.425067 N\n0.405599 0.211651 0.862194 N\n0.992628 0.332094 0.388890 N\n0.646112 0.614566 0.011270 N\n0.432627 0.142872 0.586268 N\n0.987744 0.338187 0.679642 N\n0.231495 0.993956 0.113987 N\n0.147024 0.076064 0.334491 N\n0.150724 0.789754 0.642592 N\n0.658971 0.310695 0.830285 N\n0.368228 0.751265 0.240958 N\n0.992356 0.598385 0.674551 N\n0.617340 0.685048 0.272697 N\n0.672968 0.231039 0.562922 N\n0.874289 0.632720 0.176237 N\n0.041943 0.859424 0.175628 N\n0.815477 0.363739 0.082004 N\n0.833287 0.123677 0.777597 N\n0.415362 0.490710 0.454793 N\n0.082036 0.376611 0.181999 N\n0.420825 0.779944 0.748225 N\n0.994400 0.844755 0.422376 N\n0.895751 0.895070 0.652593 N\n0.648920 0.965454 0.483410 N\n0.554612 0.947442 0.194415 N\n0.959437 0.639780 0.919068 N\n0.182196 0.776275 0.898183 N\n0.377439 0.215255 0.358419 N\n0.954897 0.883207 0.919176 N\n0.690829 0.800206 0.719371 N\n0.153510 0.058444 0.854869 N\n0.313167 0.280828 0.137806 N\n0.445090 0.470385 0.924374 N\n0.798759 0.897162 0.268731 N\n0.911974 0.108017 0.123059 N\n0.194242 0.532432 0.916260 N\n0.613326 0.182700 0.058825 N\n0.219522 0.312392 0.654174 N\n0.786435 0.449824 0.537530 N\n0.935206 0.103939 0.467700 N\n0.433421 0.733976 0.004688 N\n0.684692 0.889661 0.992759 N\n0.241334 0.987850 0.619287 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 12.93116182984754,
"density_atomic": 0.07988863534941563,
"volume": 1251.7424983243436,
"volume_molar": 7.538169520183263,
"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -1098.64055374,
"energy_per_atom": -10.986405537400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.59055374,
"band_gap": 0.0300000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.542000Z",
"spacegroup": 1
}
]
}