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{
"id": "mp-867030",
"created_at": "2022-09-04T14:42:13.123196Z",
"structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 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Sn\n0.379570 0.064585 0.019327 Sn\n0.879570 0.435415 0.019327 Sn\n0.379570 0.564585 0.480673 Sn\n0.120430 0.064585 0.519327 Sn\n0.620430 0.935415 0.980673 Sn\n0.106562 0.610020 0.645909 Sn\n0.606562 0.389980 0.854091 Sn\n0.893438 0.889980 0.145909 Sn\n0.393438 0.110020 0.354091 Sn\n0.893438 0.389980 0.354091 Sn\n0.393438 0.610020 0.145909 Sn\n0.106562 0.110020 0.854091 Sn\n0.606562 0.889980 0.645909 Sn\n0.532402 0.570923 0.567613 S\n0.032402 0.429077 0.932387 S\n0.467598 0.929077 0.067613 S\n0.967598 0.070923 0.432387 S\n0.467598 0.429077 0.432387 S\n0.967598 0.570923 0.067613 S\n0.532402 0.070923 0.932387 S\n0.032402 0.929077 0.567613 S\n0.485886 0.744116 0.888955 S\n0.985886 0.255884 0.611045 S\n0.514114 0.755884 0.388955 S\n0.014114 0.244116 0.111045 S\n0.514114 0.255884 0.111045 S\n0.014114 0.744116 0.388955 S\n0.485886 0.244116 0.611045 S\n0.985886 0.755884 0.888955 S\n0.543372 0.533787 0.849813 S\n0.043372 0.466213 0.650187 S\n0.456628 0.966213 0.349813 S\n0.956628 0.033787 0.150187 S\n0.456628 0.466213 0.150187 S\n0.956628 0.533787 0.349813 S\n0.543372 0.033787 0.650187 S\n0.043372 0.966213 0.849813 S\n0.490555 0.817124 0.723989 S\n0.990555 0.182876 0.776011 S\n0.509445 0.682876 0.223989 S\n0.009445 0.317124 0.276012 S\n0.509445 0.182876 0.276012 S\n0.009445 0.817124 0.223989 S\n0.490555 0.317124 0.776011 S\n0.990555 0.682876 0.723989 S\n0.299482 0.744664 0.534199 S\n0.799482 0.255336 0.965801 S\n0.700518 0.755336 0.034199 S\n0.200518 0.244664 0.465801 S\n0.700518 0.255336 0.465801 S\n0.200518 0.744664 0.034199 S\n0.299482 0.244664 0.965801 S\n0.799482 0.755336 0.534199 S\n0.250417 0.798591 0.887369 S\n0.750417 0.201409 0.612631 S\n0.749583 0.701409 0.387369 S\n0.249584 0.298591 0.112631 S\n0.749583 0.201409 0.112631 S\n0.249584 0.798591 0.387369 S\n0.250417 0.298591 0.612631 S\n0.750417 0.701409 0.887369 S\n0.332228 0.945466 0.745985 S\n0.832228 0.054534 0.754015 S\n0.667772 0.554534 0.245985 S\n0.167772 0.445466 0.254015 S\n0.667772 0.054534 0.254015 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S\n0.249624 0.019862 0.927205 S\n0.749624 0.980138 0.572795 S\n0.049800 0.805774 0.719884 S\n0.549800 0.194226 0.780116 S\n0.950200 0.694226 0.219884 S\n0.450200 0.305774 0.280116 S\n0.950200 0.194226 0.280116 S\n0.450200 0.805774 0.219884 S\n0.049800 0.305774 0.780116 S\n0.549800 0.694226 0.719884 S\n0.034459 0.677200 0.557186 S\n0.534459 0.322800 0.942814 S\n0.965541 0.822800 0.057186 S\n0.465541 0.177200 0.442814 S\n0.965541 0.322800 0.442814 S\n0.465541 0.677200 0.057186 S\n0.034459 0.177200 0.942814 S\n0.534459 0.822800 0.557186 S\n0.986880 0.624718 0.893361 S\n0.486880 0.375282 0.606639 S\n0.013120 0.875282 0.393361 S\n0.513120 0.124718 0.106639 S\n0.013120 0.375282 0.106639 S\n0.513120 0.624718 0.393361 S\n0.986880 0.124718 0.606639 S\n0.486880 0.875282 0.893361 S\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2181003501308014,
"density_atomic": 0.03705911226606335,
"volume": 4965.040680925777,
"volume_molar": 16.25009448894635,
"formula_full": "Ca32 Sn40 S112",
"formula_reduced": "Ca4Sn5S14",
"formula_anonymous": "A4B5C14",
"energy": -891.2949703300001,
"energy_per_atom": -4.8439944039673914,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -834.95897033,
"band_gap": 0.8258000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.867000Z",
"spacegroup": 61
},
{
"id": "mp-602511",
"created_at": "2022-09-04T14:46:05.489134Z",
"structure_string": "Cr24 H64 N16 O80\n1.0\n9.434164 0.000000 0.000000\n0.000000 11.398568 0.000000\n0.000000 0.000000 19.224087\nCr H N O\n24 64 16 80\ndirect\n0.002827 0.804933 0.476936 Cr\n0.798068 0.630155 0.113677 Cr\n0.997173 0.195067 0.523064 Cr\n0.991283 0.001695 0.267046 Cr\n0.991283 0.501695 0.232954 Cr\n0.491283 0.998305 0.232954 Cr\n0.002827 0.304933 0.023064 Cr\n0.502827 0.195067 0.023064 Cr\n0.502827 0.695067 0.476936 Cr\n0.701932 0.130155 0.886323 Cr\n0.497173 0.804933 0.976936 Cr\n0.701932 0.630155 0.613677 Cr\n0.508717 0.001695 0.767046 Cr\n0.008717 0.998305 0.732954 Cr\n0.201932 0.869845 0.613677 Cr\n0.008717 0.498305 0.767046 Cr\n0.201932 0.369845 0.886323 Cr\n0.298068 0.869845 0.113677 Cr\n0.997173 0.695067 0.976936 Cr\n0.491283 0.498305 0.267046 Cr\n0.497173 0.304933 0.523064 Cr\n0.508717 0.501695 0.732954 Cr\n0.798068 0.130155 0.386323 Cr\n0.298068 0.369845 0.386323 Cr\n0.287585 0.062006 0.458295 H\n0.699867 0.213940 0.692177 H\n0.854630 0.775017 0.782272 H\n0.208943 0.040648 0.871172 H\n0.212415 0.562006 0.541705 H\n0.761916 0.854537 0.329321 H\n0.403418 0.464058 0.076592 H\n0.596582 0.035942 0.576592 H\n0.291057 0.040648 0.371172 H\n0.712415 0.437994 0.958295 H\n0.300133 0.286060 0.192177 H\n0.596582 0.535942 0.923408 H\n0.738084 0.854537 0.829321 H\n0.073295 0.109059 0.911225 H\n0.926705 0.890941 0.088775 H\n0.708943 0.459352 0.871172 H\n0.426705 0.109059 0.411225 H\n0.787585 0.937994 0.041705 H\n0.800133 0.213940 0.192177 H\n0.073295 0.609059 0.588775 H\n0.926705 0.390941 0.411225 H\n0.761916 0.354537 0.170679 H\n0.645370 0.275017 0.217728 H\n0.287585 0.562006 0.041705 H\n0.238084 0.145463 0.670679 H\n0.800133 0.713940 0.307823 H\n0.828100 0.243340 0.633324 H\n0.096582 0.464058 0.576592 H\n0.096582 0.964058 0.923408 H\n0.671900 0.743340 0.366676 H\n0.261916 0.145463 0.170679 H\n0.212415 0.062006 0.958295 H\n0.328100 0.256660 0.633324 H\n0.903418 0.535942 0.423408 H\n0.354630 0.224983 0.717728 H\n0.787585 0.437994 0.458295 H\n0.171900 0.256660 0.133324 H\n0.671900 0.243340 0.133324 H\n0.261916 0.645463 0.329321 H\n0.645370 0.775017 0.282272 H\n0.328100 0.756660 0.866676 H\n0.903418 0.035942 0.076592 H\n0.199867 0.786060 0.807823 H\n0.208943 0.540648 0.628828 H\n0.854630 0.275017 0.717728 H\n0.199867 0.286060 0.692177 H\n0.291057 0.540648 0.128828 H\n0.573295 0.890941 0.588775 H\n0.300133 0.786060 0.307823 H\n0.145370 0.724983 0.282272 H\n0.791057 0.459352 0.371172 H\n0.238084 0.645463 0.829321 H\n0.708943 0.959352 0.628828 H\n0.573295 0.390941 0.911225 H\n0.354630 0.724983 0.782272 H\n0.171900 0.756660 0.366676 H\n0.145370 0.224983 0.217728 H\n0.426705 0.609059 0.088775 H\n0.712415 0.937994 0.541705 H\n0.828100 0.743340 0.866676 H\n0.791057 0.959352 0.128828 H\n0.738084 0.354537 0.670679 H\n0.699867 0.713940 0.807823 H\n0.403418 0.964058 0.423408 H\n0.147995 0.043749 0.916000 N\n0.720045 0.271798 0.178552 N\n0.779955 0.271798 0.678552 N\n0.647995 0.956251 0.584000 N\n0.647995 0.456251 0.916000 N\n0.779955 0.771798 0.821448 N\n0.279955 0.228202 0.678552 N\n0.147995 0.543749 0.584000 N\n0.279955 0.728202 0.821448 N\n0.220045 0.728202 0.321448 N\n0.720045 0.771798 0.321448 N\n0.220045 0.228202 0.178552 N\n0.352005 0.543749 0.084000 N\n0.852005 0.956251 0.084000 N\n0.852005 0.456251 0.416000 N\n0.352005 0.043749 0.416000 N\n0.474278 0.629113 0.235330 O\n0.673784 0.582441 0.064470 O\n0.766356 0.724404 0.666417 O\n0.025722 0.129113 0.764670 O\n0.600402 0.606303 0.431677 O\n0.866569 0.511513 0.160459 O\n0.012105 0.174621 0.057936 O\n0.100402 0.893697 0.431677 O\n0.953103 0.100933 0.208560 O\n0.929317 0.200973 0.434323 O\n0.673784 0.082441 0.435530 O\n0.326216 0.417559 0.935530 O\n0.733644 0.724404 0.166417 O\n0.974278 0.870887 0.235330 O\n0.133431 0.488487 0.839541 O\n0.429317 0.299027 0.434323 O\n0.399598 0.393697 0.568323 O\n0.173784 0.417559 0.435530 O\n0.546897 0.600933 0.791440 O\n0.525722 0.370887 0.764670 O\n0.974278 0.370887 0.264670 O\n0.652313 0.978775 0.205540 O\n0.899598 0.106303 0.568323 O\n0.766356 0.224404 0.833583 O\n0.899598 0.606303 0.931677 O\n0.070683 0.299027 0.934323 O\n0.173784 0.917559 0.064470 O\n0.266356 0.275596 0.833583 O\n0.546897 0.100933 0.708560 O\n0.152313 0.021225 0.294460 O\n0.987895 0.825379 0.942064 O\n0.525722 0.870887 0.735330 O\n0.660394 0.849862 0.978623 O\n0.366569 0.988487 0.160459 O\n0.652313 0.478775 0.294460 O\n0.326216 0.917559 0.564470 O\n0.839606 0.349862 0.021377 O\n0.046897 0.899067 0.791440 O\n0.152313 0.521225 0.205540 O\n0.012105 0.674621 0.442064 O\n0.366569 0.488487 0.339541 O\n0.570683 0.700973 0.565677 O\n0.733644 0.224404 0.333583 O\n0.025722 0.629113 0.735330 O\n0.660394 0.349862 0.521377 O\n0.233644 0.275596 0.333583 O\n0.160394 0.650138 0.978623 O\n0.160394 0.150138 0.521377 O\n0.453103 0.899067 0.291440 O\n0.100402 0.393697 0.068323 O\n0.133431 0.988487 0.660459 O\n0.266356 0.775596 0.666417 O\n0.570683 0.200973 0.934323 O\n0.453103 0.399067 0.208560 O\n0.487895 0.174621 0.557936 O\n0.847687 0.478775 0.794460 O\n0.826216 0.082441 0.935530 O\n0.826216 0.582441 0.564470 O\n0.839606 0.849862 0.478623 O\n0.070683 0.799027 0.565677 O\n0.474278 0.129113 0.264670 O\n0.847687 0.978775 0.705540 O\n0.399598 0.893697 0.931677 O\n0.512105 0.825379 0.442064 O\n0.929317 0.700973 0.065677 O\n0.600402 0.106303 0.068323 O\n0.046897 0.399067 0.708560 O\n0.512105 0.325379 0.057936 O\n0.633431 0.011513 0.839541 O\n0.953103 0.600933 0.291440 O\n0.429317 0.799027 0.065677 O\n0.633431 0.511513 0.660459 O\n0.347687 0.521225 0.705540 O\n0.866569 0.011513 0.339541 O\n0.347687 0.021225 0.794460 O\n0.487895 0.674621 0.942064 O\n0.987895 0.325379 0.557936 O\n0.233644 0.775596 0.166417 O\n0.339606 0.150138 0.021377 O\n0.339606 0.650138 0.478623 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Cr",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O",
"density": 2.262326942577528,
"density_atomic": 0.08900581551454931,
"volume": 2067.2806483068794,
"volume_molar": 6.766008181808742,
"formula_full": "Cr24 H64 N16 O80",
"formula_reduced": "Cr3H8(NO5)2",
"formula_anonymous": "A2B3C8D10",
"energy": -1195.88244121,
"energy_per_atom": -6.499361093532609,
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"energy_uncorrected": -1087.17044121,
"band_gap": 2.025,
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"updated_at": "2021-11-28T01:37:17.874000Z",
"spacegroup": 61
},
{
"id": "mp-849748",
"created_at": "2022-09-04T14:42:00.243991Z",
"structure_string": "Na8 Mg8 P24 H64 O80\n1.0\n9.148748 0.000000 0.000000\n0.000000 14.843102 0.000000\n0.000000 0.000000 14.963959\nNa Mg P H O\n8 8 24 64 80\ndirect\n0.562774 0.066160 0.341397 Na\n0.937226 0.066160 0.841397 Na\n0.062774 0.433840 0.341397 Na\n0.437226 0.433840 0.841397 Na\n0.562774 0.566160 0.158603 Na\n0.937226 0.566160 0.658603 Na\n0.062774 0.933840 0.158603 Na\n0.437226 0.933840 0.658603 Na\n0.947659 0.046199 0.340281 Mg\n0.552341 0.046199 0.840281 Mg\n0.447659 0.453801 0.340281 Mg\n0.052341 0.453801 0.840281 Mg\n0.552341 0.546199 0.659719 Mg\n0.947659 0.546199 0.159719 Mg\n0.052341 0.953801 0.659719 Mg\n0.447659 0.953801 0.159719 Mg\n0.725697 0.008101 0.029895 P\n0.774303 0.008101 0.529895 P\n0.237967 0.119168 0.223983 P\n0.262033 0.119168 0.723983 P\n0.966088 0.238387 0.468504 P\n0.533912 0.238387 0.968504 P\n0.033912 0.261613 0.968504 P\n0.466088 0.261613 0.468504 P\n0.737967 0.380832 0.223983 P\n0.762033 0.380832 0.723983 P\n0.225697 0.491899 0.029895 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H\n0.287318 0.817076 0.233328 H\n0.728443 0.838582 0.359936 H\n0.771557 0.838582 0.859936 H\n0.481551 0.859453 0.922212 H\n0.018449 0.859453 0.422212 H\n0.198697 0.898908 0.801584 H\n0.301303 0.898908 0.301584 H\n0.084926 0.898468 0.966546 H\n0.415074 0.898468 0.466546 H\n0.745061 0.915777 0.541268 H\n0.754939 0.915777 0.041268 H\n0.779102 0.031284 0.431279 O\n0.720898 0.031284 0.931279 O\n0.590342 0.031476 0.084519 O\n0.909658 0.031476 0.584519 O\n0.866098 0.054972 0.074770 O\n0.633902 0.054972 0.574770 O\n0.100460 0.064366 0.240393 O\n0.399540 0.064366 0.740393 O\n0.382858 0.069572 0.228792 O\n0.117142 0.069572 0.728792 O\n0.788097 0.116367 0.261687 O\n0.711903 0.116367 0.761687 O\n0.521059 0.165670 0.458834 O\n0.978941 0.165670 0.958834 O\n0.015785 0.172757 0.395500 O\n0.484215 0.172757 0.895500 O\n0.240972 0.201376 0.294012 O\n0.259028 0.201376 0.794012 O\n0.013852 0.204018 0.565162 O\n0.486148 0.204018 0.065162 O\n0.513852 0.295982 0.565162 O\n0.986148 0.295982 0.065162 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O\n0.484215 0.672757 0.604500 O\n0.240972 0.701376 0.205988 O\n0.259028 0.701376 0.705988 O\n0.013852 0.704018 0.934838 O\n0.486148 0.704018 0.434838 O\n0.513852 0.795982 0.934838 O\n0.986148 0.795982 0.434838 O\n0.740972 0.798624 0.205988 O\n0.759028 0.798624 0.705988 O\n0.515785 0.827243 0.104500 O\n0.984215 0.827243 0.604500 O\n0.021059 0.834330 0.041166 O\n0.478941 0.834330 0.541166 O\n0.211903 0.883633 0.738313 O\n0.288097 0.883633 0.238313 O\n0.617142 0.930428 0.771208 O\n0.882858 0.930428 0.271208 O\n0.600460 0.935634 0.259607 O\n0.899540 0.935634 0.759607 O\n0.133902 0.945028 0.925230 O\n0.366098 0.945028 0.425230 O\n0.409658 0.968524 0.915481 O\n0.090342 0.968524 0.415481 O\n0.220898 0.968716 0.568721 O\n0.279102 0.968716 0.068721 O\n",
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"nelements": 5,
"elements": [
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"Mg",
"P",
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],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.0153131423623893,
"density_atomic": 0.09054927477159333,
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"volume_molar": 6.6506780702447275,
"formula_full": "Na8 Mg8 P24 H64 O80",
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"updated_at": "2021-11-28T01:35:31.833000Z",
"spacegroup": 61
},
{
"id": "mp-1205023",
"created_at": "2022-09-04T14:47:41.987723Z",
"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 0.191470 Sr\n0.751603 0.119296 0.808530 Sr\n0.251882 0.502139 0.691989 Sr\n0.751882 0.497861 0.308011 Sr\n0.751882 0.997861 0.191989 Sr\n0.251882 0.002139 0.808011 Sr\n0.251269 0.373513 0.761822 Mn\n0.751269 0.626487 0.238178 Mn\n0.751269 0.126487 0.261822 Mn\n0.251269 0.873513 0.738178 Mn\n0.749621 0.248973 0.741579 Mn\n0.249621 0.751027 0.258421 Mn\n0.249621 0.251027 0.241579 Mn\n0.749621 0.748973 0.758421 Mn\n0.248517 0.124834 0.724778 Mn\n0.748517 0.875166 0.275222 Mn\n0.748517 0.375166 0.224778 Mn\n0.248517 0.624834 0.775222 Mn\n0.748208 0.997178 0.723387 Mn\n0.248208 0.002822 0.276613 Mn\n0.248208 0.502822 0.223387 Mn\n0.748208 0.497178 0.776613 Mn\n0.276551 0.391527 0.566280 Bi\n0.776551 0.608473 0.433720 Bi\n0.776551 0.108473 0.066280 Bi\n0.276551 0.891527 0.933720 Bi\n0.728384 0.272325 0.557473 Bi\n0.228384 0.727675 0.442527 Bi\n0.228384 0.227675 0.057473 Bi\n0.728384 0.772325 0.942527 Bi\n0.259893 0.128705 0.553898 Bi\n0.759893 0.871295 0.446102 Bi\n0.759893 0.371295 0.053898 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0.679145 0.951340 O\n0.989575 0.062828 0.582944 O\n0.489575 0.937172 0.417056 O\n0.489575 0.437172 0.082944 O\n0.989575 0.562828 0.917056 O\n0.487263 0.060594 0.584831 O\n0.987263 0.939406 0.415169 O\n0.987263 0.439406 0.084831 O\n0.487263 0.560594 0.915169 O\n0.163939 0.942926 0.546061 O\n0.663939 0.057074 0.453939 O\n0.663939 0.557074 0.046061 O\n0.163939 0.442926 0.953939 O\n0.849629 0.828183 0.566073 O\n0.349629 0.171817 0.433927 O\n0.349629 0.671817 0.066073 O\n0.849629 0.328183 0.933927 O\n0.159445 0.719476 0.572915 O\n0.659445 0.280524 0.427085 O\n0.659445 0.780524 0.072915 O\n0.159445 0.219476 0.927085 O\n0.842718 0.610206 0.579221 O\n0.342718 0.389794 0.420779 O\n0.342718 0.889794 0.079221 O\n0.842718 0.110206 0.920779 O\n0.340789 0.509623 0.579270 O\n0.840789 0.490377 0.420730 O\n0.840789 0.990377 0.079270 O\n0.340789 0.009623 0.920730 O\n0.227296 0.385249 0.653952 O\n0.727296 0.614751 0.346048 O\n0.727296 0.114751 0.153952 O\n0.227296 0.885249 0.846048 O\n0.763520 0.266730 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"elements": [
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],
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"density": 6.836023373341331,
"density_atomic": 0.06294431547547476,
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"volume_molar": 9.567410042526287,
"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -1261.51405968,
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"updated_at": "2021-11-28T01:38:21.379000Z",
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},
{
"id": "mp-24733",
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0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
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"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"id": "mp-686484",
"created_at": "2022-09-04T14:44:03.948359Z",
"structure_string": "Li4 Ca36 Mg4 P28 O112\n1.0\n10.418717 0.000000 0.000000\n-5.209249 12.824830 0.000000\n-0.000042 -4.231887 17.542243\nLi Ca Mg P O\n4 36 4 28 112\ndirect\n0.763921 0.533358 0.923600 Li\n0.222588 0.443489 0.405098 Li\n0.965845 0.939402 0.656661 Li\n0.467806 0.939616 0.154467 Li\n0.306950 0.207098 0.964954 Ca\n0.607823 0.208431 0.672848 Ca\n0.314680 0.029822 0.767674 Ca\n0.891083 0.201378 0.967805 Ca\n0.508907 0.034928 0.973108 Ca\n0.723957 0.029915 0.775244 Ca\n0.155762 0.709181 0.712587 Ca\n0.345874 0.708676 0.920029 Ca\n0.564260 0.708563 0.717375 Ca\n0.804725 0.208757 0.462817 Ca\n0.112385 0.208639 0.171520 Ca\n0.934951 0.311062 0.785508 Ca\n0.167489 0.312729 0.575286 Ca\n0.819944 0.029228 0.263745 Ca\n0.365996 0.312861 0.795627 Ca\n0.390634 0.203944 0.470812 Ca\n0.001104 0.027638 0.474661 Ca\n0.219378 0.026014 0.276800 Ca\n0.626834 0.811395 0.529629 Ca\n0.653352 0.709483 0.213762 Ca\n0.845617 0.706569 0.418407 Ca\n0.063513 0.705702 0.217200 Ca\n0.896364 0.813060 0.824422 Ca\n0.199958 0.814812 0.549260 Ca\n0.560087 0.526644 0.524518 Ca\n0.956719 0.527464 0.516369 Ca\n0.430501 0.311465 0.283553 Ca\n0.773073 0.530473 0.723313 Ca\n0.666617 0.310426 0.075784 Ca\n0.861495 0.309411 0.299269 Ca\n0.127035 0.809717 0.031498 Ca\n0.386868 0.808078 0.325176 Ca\n0.698008 0.814599 0.050517 Ca\n0.055930 0.526924 0.023268 Ca\n0.455098 0.527497 0.016120 Ca\n0.276995 0.527286 0.224252 Ca\n0.001069 0.000978 0.002675 Mg\n0.503814 0.002206 0.498795 Mg\n0.253093 0.498795 0.751210 Mg\n0.753940 0.502703 0.251345 Mg\n0.602214 0.206208 0.865026 P\n0.199520 0.910834 0.890490 P\n0.478954 0.912993 0.655880 P\n0.690750 0.911735 0.911164 P\n0.026902 0.598851 0.845111 P\n0.318823 0.595536 0.586311 P\n0.961205 0.410736 0.640398 P\n0.552429 0.597782 0.865300 P\n0.188230 0.412098 0.909672 P\n0.474577 0.408341 0.660618 P\n0.101103 0.203936 0.364747 P\n0.828105 0.101673 0.595695 P\n0.698630 0.910353 0.388871 P\n0.979752 0.913010 0.156431 P\n0.032392 0.098446 0.839974 P\n0.289869 0.101045 0.617463 P\n0.188574 0.914232 0.411042 P\n0.525466 0.602187 0.347688 P\n0.822414 0.600356 0.090832 P\n0.852669 0.705712 0.620420 P\n0.456051 0.406851 0.137873 P\n0.056653 0.600907 0.364333 P\n0.685279 0.409365 0.409799 P\n0.969494 0.411594 0.159545 P\n0.326324 0.099375 0.094482 P\n0.527897 0.100165 0.336751 P\n0.789080 0.096081 0.116654 P\n0.350907 0.701237 0.116200 P\n0.481592 0.243337 0.873967 O\n0.692832 0.243988 0.805685 O\n0.691865 0.244624 0.944141 O\n0.297235 0.031017 0.904281 O\n0.539685 0.077381 0.844642 O\n0.526842 0.032346 0.692117 O\n0.153120 0.875178 0.803723 O\n0.072408 0.892187 0.936113 O\n0.451187 0.892097 0.568638 O\n0.723781 0.031981 0.914915 O\n0.333368 0.854113 0.688245 O\n0.588737 0.873659 0.675093 O\n0.291502 0.854506 0.914733 O\n0.968618 0.667046 0.803556 O\n0.563388 0.877632 0.959259 O\n0.649897 0.847189 0.822513 O\n0.218886 0.647273 0.562665 O\n0.809626 0.888986 0.939384 O\n0.474894 0.668667 0.585792 O\n0.055473 0.647310 0.933649 O\n0.986694 0.534019 0.654704 O\n0.163952 0.601433 0.808569 O\n0.302055 0.599946 0.676923 O\n0.902224 0.483246 0.829606 O\n0.287854 0.488141 0.537087 O\n0.437646 0.601451 0.816989 O\n0.556076 0.673302 0.946055 O\n0.969702 0.371282 0.552250 O\n0.810425 0.352017 0.667044 O\n0.693792 0.641157 0.830543 O\n0.259327 0.534356 0.942468 O\n0.549165 0.531831 0.664765 O\n0.072880 0.392037 0.684010 O\n0.986414 0.247033 0.373957 O\n0.036534 0.374143 0.928342 O\n0.188242 0.388155 0.816228 O\n0.194333 0.248664 0.304282 O\n0.328097 0.389397 0.694731 O\n0.531733 0.486187 0.879023 O\n0.449799 0.349404 0.574644 O\n0.187403 0.242955 0.446175 O\n0.694211 0.100932 0.562260 O\n0.947473 0.164612 0.555048 O\n0.565623 0.373434 0.708465 O\n0.263319 0.348637 0.936555 O\n0.833924 0.141267 0.684917 O\n0.800529 0.034296 0.406930 O\n0.043681 0.082354 0.349240 O\n0.028506 0.031402 0.194021 O\n0.940946 0.168382 0.835049 O\n0.203704 0.147427 0.577800 O\n0.653640 0.873698 0.299898 O\n0.573985 0.892986 0.435683 O\n0.957037 0.890771 0.067253 O\n0.833330 0.981220 0.579650 O\n0.356942 0.165983 0.693504 O\n0.177567 0.143258 0.814785 O\n0.224992 0.027888 0.414917 O\n0.831763 0.848540 0.184498 O\n0.048029 0.101417 0.922524 O\n0.410709 0.097192 0.564768 O\n0.095647 0.876555 0.175785 O\n0.783728 0.849799 0.414827 O\n0.949104 0.988286 0.786186 O\n0.193788 0.983681 0.624179 O\n0.467067 0.665376 0.304128 O\n0.065970 0.876700 0.456785 O\n0.152749 0.849558 0.326029 O\n0.721744 0.646237 0.059439 O\n0.312466 0.890765 0.444673 O\n0.976066 0.666594 0.084767 O\n0.555475 0.645562 0.435357 O\n0.794716 0.744516 0.555685 O\n0.483373 0.532756 0.158424 O\n0.662240 0.603275 0.308663 O\n0.810098 0.604263 0.175871 O\n0.809634 0.745170 0.696292 O\n0.014319 0.742966 0.621154 O\n0.403936 0.483505 0.327560 O\n0.788143 0.483235 0.035922 O\n0.940839 0.602873 0.316081 O\n0.059857 0.671720 0.446225 O\n0.463974 0.372218 0.054403 O\n0.307743 0.349670 0.164736 O\n0.191264 0.640613 0.324068 O\n0.755015 0.534139 0.445384 O\n0.788446 0.577723 0.594690 O\n0.058055 0.534813 0.166293 O\n0.564559 0.391019 0.183530 O\n0.533484 0.373081 0.429274 O\n0.683051 0.386676 0.320019 O\n0.834092 0.390080 0.193258 O\n0.039021 0.488512 0.376425 O\n0.947044 0.350393 0.071286 O\n0.194854 0.103947 0.060998 O\n0.449829 0.168859 0.057839 O\n0.064439 0.372693 0.209177 O\n0.768420 0.351512 0.439656 O\n0.339535 0.143692 0.184974 O\n0.442735 0.169436 0.331071 O\n0.698736 0.145311 0.074301 O\n0.328923 0.983953 0.077986 O\n0.863125 0.171749 0.195604 O\n0.680530 0.145099 0.309898 O\n0.542067 0.100991 0.426726 O\n0.912448 0.101699 0.067507 O\n0.450127 0.983029 0.285679 O\n0.694102 0.983230 0.127511 O\n0.297658 0.748420 0.056887 O\n0.306418 0.748171 0.198707 O\n0.517458 0.745677 0.120405 O\n0.292069 0.578959 0.094657 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Li-Mg-O-P",
"density": 2.9945347040132932,
"density_atomic": 0.0784994911762178,
"volume": 2343.964237767501,
"volume_molar": 7.671566617522826,
"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -1388.71649575,
"energy_per_atom": -7.547372259510869,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1311.77249575,
"band_gap": 4.7063,
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"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.501000Z",
"spacegroup": 1
},
{
"id": "mp-720296",
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