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{
"id": "mp-1196789",
"created_at": "2022-09-04T14:48:11.087353Z",
"structure_string": "Pr32 Mo42 O112\n1.0\n0.114446 0.000000 -13.753163\n0.000000 -13.781439 0.000000\n-13.565554 0.000000 2.545591\nPr Mo O\n32 42 112\ndirect\n0.229176 0.620012 0.630590 Pr\n0.270824 0.120012 0.369410 Pr\n0.770824 0.379988 0.369410 Pr\n0.729176 0.879988 0.630590 Pr\n0.227843 0.802278 0.867360 Pr\n0.272157 0.302278 0.132640 Pr\n0.772157 0.197722 0.132640 Pr\n0.727843 0.697722 0.867360 Pr\n0.430901 0.812113 0.683925 Pr\n0.069099 0.312113 0.316075 Pr\n0.569099 0.187887 0.316075 Pr\n0.930901 0.687887 0.683925 Pr\n0.453436 0.612489 0.893771 Pr\n0.046564 0.112489 0.106229 Pr\n0.546564 0.387511 0.106229 Pr\n0.953436 0.887511 0.893771 Pr\n0.854974 0.664985 0.350845 Pr\n0.645026 0.164985 0.649155 Pr\n0.145026 0.335015 0.649155 Pr\n0.354974 0.835015 0.350845 Pr\n0.372422 0.586589 0.148859 Pr\n0.127578 0.086589 0.851141 Pr\n0.627578 0.413411 0.851141 Pr\n0.872422 0.913411 0.148859 Pr\n0.363357 0.330678 0.873027 Pr\n0.136643 0.830678 0.126973 Pr\n0.636643 0.669322 0.126973 Pr\n0.863357 0.169322 0.873027 Pr\n0.140318 0.627695 0.309029 Pr\n0.359682 0.127695 0.690971 Pr\n0.859682 0.372305 0.690971 Pr\n0.640318 0.872305 0.309029 Pr\n0.270671 0.419662 0.473206 Mo\n0.229329 0.919662 0.526794 Mo\n0.729329 0.580338 0.526794 Mo\n0.770671 0.080338 0.473206 Mo\n0.426494 0.276374 0.519624 Mo\n0.073506 0.776374 0.480376 Mo\n0.573506 0.723626 0.480376 Mo\n0.926494 0.223626 0.519624 Mo\n0.430730 0.439343 0.652520 Mo\n0.069270 0.939343 0.347480 Mo\n0.569270 0.560657 0.347480 Mo\n0.930730 0.060657 0.652520 Mo\n0.415645 0.402397 0.348037 Mo\n0.084355 0.902397 0.651963 Mo\n0.584355 0.597603 0.651963 Mo\n0.915645 0.097603 0.348037 Mo\n0.416151 0.573089 0.478837 Mo\n0.083849 0.073089 0.521163 Mo\n0.583849 0.426911 0.521163 Mo\n0.916151 0.926911 0.478837 Mo\n0.227658 0.496808 0.954790 Mo\n0.272342 0.996808 0.045210 Mo\n0.772342 0.503192 0.045210 Mo\n0.727658 0.003192 0.954790 Mo\n0.078471 0.509489 0.791316 Mo\n0.421529 0.009489 0.208684 Mo\n0.921529 0.490511 0.208684 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0.537780 O\n0.887597 0.585902 0.537780 O\n0.612403 0.085902 0.462220 O\n0.417548 0.253410 0.369130 O\n0.082452 0.753410 0.630870 O\n0.582452 0.746590 0.630870 O\n0.917548 0.246590 0.369130 O\n0.429127 0.286333 0.665083 O\n0.070873 0.786333 0.334917 O\n0.570873 0.713667 0.334917 O\n0.929127 0.213667 0.665083 O\n0.573620 0.278372 0.529982 O\n0.926380 0.778372 0.470018 O\n0.426380 0.721628 0.470018 O\n0.073620 0.221628 0.529982 O\n0.441174 0.124266 0.547716 O\n0.058826 0.624266 0.452284 O\n0.558826 0.875734 0.452284 O\n0.941174 0.375734 0.547716 O\n0.426100 0.597431 0.634070 O\n0.073900 0.097431 0.365930 O\n0.573900 0.402569 0.365930 O\n0.926100 0.902569 0.634070 O\n0.591316 0.446633 0.675159 O\n0.908684 0.946633 0.324841 O\n0.408684 0.553367 0.324841 O\n0.091316 0.053367 0.675159 O\n0.454328 0.452931 0.804647 O\n0.045672 0.952931 0.195353 O\n0.545672 0.547069 0.195353 O\n0.954328 0.047069 0.804647 O\n0.415361 0.393486 0.203398 O\n0.084639 0.893486 0.796602 O\n0.584639 0.606514 0.796602 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O\n0.089695 0.517725 0.641101 O\n0.410305 0.017725 0.358899 O\n0.910305 0.482275 0.358899 O\n0.589695 0.982275 0.641101 O\n0.076495 0.334388 0.082082 O\n0.423505 0.834388 0.917918 O\n0.923505 0.665612 0.917918 O\n0.576495 0.165612 0.082082 O\n0.906119 0.352693 0.889512 O\n0.593881 0.852693 0.110488 O\n0.093881 0.647307 0.110488 O\n0.406119 0.147307 0.889512 O\n0.046673 0.196995 0.930913 O\n0.453327 0.696995 0.069087 O\n0.953327 0.803005 0.069087 O\n0.546673 0.303005 0.930913 O\n0.095653 0.791049 0.959403 O\n0.404347 0.291049 0.040597 O\n0.904347 0.208951 0.040597 O\n0.595653 0.708951 0.959403 O\n0.747838 0.269769 0.750550 O\n0.752162 0.769769 0.249450 O\n0.252162 0.730231 0.249450 O\n0.247838 0.230231 0.750550 O\n0.826805 0.792174 0.761286 O\n0.673195 0.292174 0.238714 O\n0.173195 0.207826 0.238714 O\n0.326805 0.707826 0.761286 O\n",
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"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.682095175646507,
"density_atomic": 0.07245309538278498,
"volume": 2567.178103534746,
"volume_molar": 8.311778438428007,
"formula_full": "Pr32 Mo42 O112",
"formula_reduced": "Pr16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.79083585,
"energy_per_atom": -8.773069009946235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1420.36283585,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.673000Z",
"spacegroup": 14
},
{
"id": "mp-652791",
"created_at": "2022-09-04T14:39:37.005312Z",
"structure_string": "Re8 Sn4 C40 Cl8 O40\n1.0\n13.904904 0.000000 0.000000\n0.000000 11.943329 0.000000\n0.000000 6.758773 15.453777\nRe Sn C Cl O\n8 4 40 8 40\ndirect\n0.256639 0.693009 0.317271 Re\n0.285410 0.607553 0.717537 Re\n0.214590 0.607553 0.217537 Re\n0.785410 0.392447 0.782463 Re\n0.243361 0.693009 0.817271 Re\n0.743361 0.306991 0.682729 Re\n0.756639 0.306991 0.182729 Re\n0.714590 0.392447 0.282463 Re\n0.246767 0.907706 0.196671 Sn\n0.753233 0.092294 0.803329 Sn\n0.746767 0.092294 0.303329 Sn\n0.253233 0.907706 0.696671 Sn\n0.138713 0.229562 0.817542 C\n0.602781 0.532153 0.449276 C\n0.903198 0.271489 0.839842 C\n0.031139 0.983924 0.462764 C\n0.281104 0.331264 0.984048 C\n0.361287 0.229562 0.317542 C\n0.047545 0.183201 0.015573 C\n0.718896 0.668736 0.015952 C\n0.932201 0.952392 0.487069 C\n0.378689 0.173580 0.814893 C\n0.781104 0.668736 0.515952 C\n0.547545 0.816799 0.484427 C\n0.468861 0.983924 0.962764 C\n0.665552 0.351904 0.852618 C\n0.102781 0.467847 0.050724 C\n0.621311 0.826420 0.185107 C\n0.218896 0.331264 0.484048 C\n0.968861 0.016076 0.537236 C\n0.432201 0.047608 0.012931 C\n0.067799 0.047608 0.512931 C\n0.861287 0.770438 0.182458 C\n0.596802 0.271489 0.339842 C\n0.638713 0.770438 0.682458 C\n0.998387 0.042384 0.798895 C\n0.567799 0.952392 0.987069 C\n0.334448 0.648096 0.147382 C\n0.001613 0.957616 0.201105 C\n0.834448 0.351904 0.352618 C\n0.403198 0.728511 0.660158 C\n0.952455 0.816799 0.984427 C\n0.397219 0.467847 0.550724 C\n0.452455 0.183201 0.515573 C\n0.878689 0.826420 0.685107 C\n0.501613 0.042384 0.298895 C\n0.531139 0.016076 0.037236 C\n0.096802 0.728511 0.160158 C\n0.897219 0.532153 0.949276 C\n0.121311 0.173580 0.314893 C\n0.165552 0.648096 0.647382 C\n0.498387 0.957616 0.701105 C\n0.415885 0.671615 0.349937 Cl\n0.130892 0.718054 0.394550 Cl\n0.630892 0.281946 0.105450 Cl\n0.369108 0.718054 0.894550 Cl\n0.869108 0.281946 0.605450 Cl\n0.584115 0.328385 0.650063 Cl\n0.084115 0.671615 0.849937 Cl\n0.915885 0.328385 0.150063 Cl\n0.871381 0.673372 0.233444 O\n0.561708 0.979016 0.736309 O\n0.638277 0.905150 0.972418 O\n0.878317 0.841044 0.952494 O\n0.438292 0.020984 0.263691 O\n0.344957 0.770148 0.601529 O\n0.138277 0.094850 0.527582 O\n0.800883 0.690140 0.445411 O\n0.361723 0.094850 0.027582 O\n0.903344 0.341470 0.394328 O\n0.864118 0.464206 0.924519 O\n0.061708 0.020984 0.763691 O\n0.135882 0.535794 0.075481 O\n0.635882 0.464206 0.424519 O\n0.096656 0.658530 0.605672 O\n0.628619 0.673372 0.733444 O\n0.621683 0.841044 0.452494 O\n0.817603 0.544727 0.727704 O\n0.199117 0.309860 0.554589 O\n0.403344 0.658530 0.105672 O\n0.332895 0.135455 0.774876 O\n0.300883 0.309860 0.054589 O\n0.182397 0.455273 0.272296 O\n0.596656 0.341470 0.894328 O\n0.167105 0.135455 0.274876 O\n0.938292 0.979016 0.236309 O\n0.699117 0.690140 0.945411 O\n0.128619 0.326628 0.766556 O\n0.121683 0.158956 0.047506 O\n0.364118 0.535794 0.575481 O\n0.378317 0.158956 0.547506 O\n0.317603 0.455273 0.772296 O\n0.655043 0.229852 0.398471 O\n0.371381 0.326628 0.266556 O\n0.861723 0.905150 0.472418 O\n0.844957 0.229852 0.898471 O\n0.155043 0.770148 0.101529 O\n0.667105 0.864545 0.225124 O\n0.682397 0.544727 0.227704 O\n0.832895 0.864545 0.725124 O\n",
"nsites": 100,
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"elements": [
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],
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"density": 2.179519262721222,
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"volume": 2566.421776789389,
"volume_molar": 15.455353189355,
"formula_full": "Re8 Sn4 C40 Cl8 O40",
"formula_reduced": "Re2SnC10(ClO5)2",
"formula_anonymous": "AB2C2D10E10",
"energy": -744.74971554,
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"energy_uncorrected": -712.35771554,
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"updated_at": "2021-11-28T01:34:31.433000Z",
"spacegroup": 14
},
{
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"id": "mp-683946",
"created_at": "2022-09-04T14:47:21.843590Z",
"structure_string": "Mg76 Ir76\n1.0\n8.146734 -9.297413 0.000000\n8.146734 9.297413 0.000000\n0.000000 0.000000 16.905914\nMg Ir\n76 76\ndirect\n0.391642 0.641717 0.830451 Mg\n0.840072 0.105085 0.837427 Mg\n0.169291 0.625427 0.405425 Mg\n0.330709 0.874573 0.905425 Mg\n0.702292 0.965423 0.231150 Mg\n0.548834 0.548834 0.934222 Mg\n0.762340 0.762340 0.997375 Mg\n0.246801 0.246801 0.823652 Mg\n0.209336 0.454965 0.061269 Mg\n0.202292 0.465423 0.268850 Mg\n0.394915 0.659928 0.337427 Mg\n0.374573 0.830709 0.594575 Mg\n0.539202 0.997282 0.835041 Mg\n0.830709 0.374573 0.594575 Mg\n0.797708 0.534577 0.731150 Mg\n0.105085 0.840072 0.837427 Mg\n0.816406 0.360002 0.075135 Mg\n0.683594 0.139998 0.575135 Mg\n0.951166 0.951166 0.434222 Mg\n0.894915 0.159928 0.162573 Mg\n0.358283 0.608358 0.169549 Mg\n0.790664 0.545035 0.938731 Mg\n0.454965 0.209336 0.061269 Mg\n0.669291 0.125427 0.094575 Mg\n0.237660 0.237660 0.002625 Mg\n0.502718 0.960798 0.335041 Mg\n0.960798 0.502718 0.335041 Mg\n0.340072 0.605085 0.662573 Mg\n0.316406 0.860002 0.424865 Mg\n0.437704 0.437704 0.567542 Mg\n0.545035 0.790664 0.938731 Mg\n0.045035 0.290664 0.561269 Mg\n0.954965 0.709336 0.438731 Mg\n0.085146 0.085146 0.265325 Mg\n0.914854 0.914854 0.734675 Mg\n0.139998 0.683594 0.575135 Mg\n0.034577 0.297708 0.768850 Mg\n0.639998 0.183594 0.924865 Mg\n0.562296 0.562296 0.432458 Mg\n0.874573 0.330709 0.905425 Mg\n0.002718 0.460798 0.164959 Mg\n0.709336 0.954965 0.438731 Mg\n0.659928 0.394915 0.337427 Mg\n0.262340 0.262340 0.502625 Mg\n0.141717 0.891642 0.669549 Mg\n0.746801 0.746801 0.676348 Mg\n0.048834 0.048834 0.565778 Mg\n0.451166 0.451166 0.065778 Mg\n0.608358 0.358283 0.169549 Mg\n0.039202 0.497282 0.664959 Mg\n0.360002 0.816406 0.075135 Mg\n0.497282 0.039202 0.664959 Mg\n0.860002 0.316406 0.424865 Mg\n0.534577 0.797708 0.731150 Mg\n0.858283 0.108358 0.330451 Mg\n0.625427 0.169291 0.405425 Mg\n0.753199 0.753199 0.176348 Mg\n0.108358 0.858283 0.330451 Mg\n0.125427 0.669291 0.094575 Mg\n0.997282 0.539202 0.835041 Mg\n0.737660 0.737660 0.497375 Mg\n0.460798 0.002718 0.164959 Mg\n0.641717 0.391642 0.830451 Mg\n0.465423 0.202292 0.268850 Mg\n0.183594 0.639998 0.924865 Mg\n0.605085 0.340072 0.662573 Mg\n0.937704 0.937704 0.932458 Mg\n0.159928 0.894915 0.162573 Mg\n0.414854 0.414854 0.765325 Mg\n0.062296 0.062296 0.067542 Mg\n0.965423 0.702292 0.231150 Mg\n0.585146 0.585146 0.234675 Mg\n0.290664 0.045035 0.561269 Mg\n0.297708 0.034577 0.768850 Mg\n0.891642 0.141717 0.669549 Mg\n0.253199 0.253199 0.323652 Mg\n0.823630 0.959929 0.086998 Ir\n0.625267 0.769123 0.337759 Ir\n0.616125 0.884813 0.087583 Ir\n0.706270 0.981586 0.713998 Ir\n0.959929 0.823630 0.086998 Ir\n0.793730 0.518414 0.213998 Ir\n0.829561 0.329561 0.250000 Ir\n0.676370 0.540071 0.586998 Ir\n0.874733 0.730877 0.837759 Ir\n0.769123 0.625267 0.337759 Ir\n0.334642 0.334642 0.170025 Ir\n0.883875 0.615187 0.587583 Ir\n0.637266 0.362734 0.500000 Ir\n0.323050 0.823050 0.750000 Ir\n0.170439 0.670439 0.750000 Ir\n0.874153 0.125847 0.500000 Ir\n0.295097 0.017305 0.042170 Ir\n0.318597 0.452053 0.915856 Ir\n0.625847 0.374153 0.000000 Ir\n0.862734 0.137266 0.000000 Ir\n0.517305 0.795097 0.457830 Ir\n0.125847 0.874153 0.500000 Ir\n0.931928 0.931928 0.217999 Ir\n0.834642 0.834642 0.329975 Ir\n0.116125 0.384813 0.412417 Ir\n0.383875 0.115187 0.912417 Ir\n0.452053 0.318597 0.915856 Ir\n0.952053 0.818597 0.584144 Ir\n0.540071 0.676370 0.586998 Ir\n0.018414 0.293730 0.286002 Ir\n0.181403 0.047947 0.415856 Ir\n0.676950 0.176950 0.250000 Ir\n0.047947 0.181403 0.415856 Ir\n0.000000 0.500000 0.500000 Ir\n0.165358 0.165358 0.670025 Ir\n0.431928 0.431928 0.282001 Ir\n0.681403 0.547947 0.084144 Ir\n0.665358 0.665358 0.829975 Ir\n0.547947 0.681403 0.084144 Ir\n0.040071 0.176370 0.913002 Ir\n0.730877 0.874733 0.837759 Ir\n0.204903 0.482695 0.542170 Ir\n0.323630 0.459929 0.413002 Ir\n0.293730 0.018414 0.286002 Ir\n0.795097 0.517305 0.457830 Ir\n0.176950 0.676950 0.250000 Ir\n0.481586 0.206270 0.786002 Ir\n0.125267 0.269123 0.162241 Ir\n0.329561 0.829561 0.250000 Ir\n0.230877 0.374733 0.662241 Ir\n0.017305 0.295097 0.042170 Ir\n0.615187 0.883875 0.587583 Ir\n0.884813 0.616125 0.087583 Ir\n0.982695 0.704903 0.957830 Ir\n0.374733 0.230877 0.662241 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n0.115187 0.383875 0.912417 Ir\n0.981586 0.706270 0.713998 Ir\n0.384813 0.116125 0.412417 Ir\n0.482695 0.204903 0.542170 Ir\n0.068072 0.068072 0.782001 Ir\n0.206270 0.481586 0.786002 Ir\n0.459929 0.323630 0.413002 Ir\n0.704903 0.982695 0.957830 Ir\n0.818597 0.952053 0.584144 Ir\n0.137266 0.862734 0.000000 Ir\n0.362734 0.637266 0.500000 Ir\n0.518414 0.793730 0.213998 Ir\n0.500000 0.000000 0.500000 Ir\n0.176370 0.040071 0.913002 Ir\n0.374153 0.625847 0.000000 Ir\n0.670439 0.170439 0.750000 Ir\n0.823050 0.323050 0.750000 Ir\n0.568072 0.568072 0.717999 Ir\n0.269123 0.125267 0.162241 Ir\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 10.669655793345468,
"density_atomic": 0.05935116899943725,
"volume": 2561.0279049674864,
"volume_molar": 10.146625351317175,
"formula_full": "Mg76 Ir76",
"formula_reduced": "MgIr",
"formula_anonymous": "AB",
"energy": -843.6985895,
"energy_per_atom": -5.550648615131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -843.6985895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4383344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.519000Z",
"spacegroup": 64
}
]
}