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{
"id": "mp-849804",
"created_at": "2022-09-04T14:47:29.650972Z",
"structure_string": "Li24 Fe24 Si24 O96\n1.0\n4.981307 -8.627877 0.000000\n4.981307 8.627877 0.000000\n0.000000 0.000000 24.549935\nLi Fe Si O\n24 24 24 96\ndirect\n0.028517 0.967133 0.692236 Li\n0.036815 0.597106 0.033733 Li\n0.059040 0.450389 0.194091 Li\n0.047048 0.469466 0.847945 Li\n0.391349 0.940960 0.860758 Li\n0.422418 0.952952 0.514612 Li\n0.032867 0.061384 0.025569 Li\n0.061384 0.028517 0.858903 Li\n0.560292 0.963185 0.700400 Li\n0.402894 0.439708 0.367066 Li\n0.530534 0.577582 0.181279 Li\n0.549611 0.608651 0.527424 Li\n0.450389 0.391349 0.027424 Li\n0.469466 0.422418 0.681279 Li\n0.597106 0.560292 0.867066 Li\n0.439708 0.036815 0.200400 Li\n0.938616 0.971483 0.358903 Li\n0.967133 0.938616 0.525569 Li\n0.577582 0.047048 0.014612 Li\n0.608651 0.059040 0.360758 Li\n0.952952 0.530534 0.347945 Li\n0.940960 0.549611 0.694091 Li\n0.963185 0.402894 0.533733 Li\n0.971483 0.032867 0.192236 Li\n0.096279 0.822426 0.270197 Fe\n0.077560 0.753024 0.916518 Fe\n0.118335 0.741496 0.591581 Fe\n0.307355 0.673243 0.755999 Fe\n0.326757 0.634112 0.089332 Fe\n0.365888 0.692645 0.422666 Fe\n0.177574 0.273853 0.603531 Fe\n0.258504 0.376839 0.924915 Fe\n0.246976 0.324536 0.249851 Fe\n0.623161 0.881665 0.258248 Fe\n0.675464 0.922440 0.583184 Fe\n0.273853 0.096279 0.436864 Fe\n0.726147 0.903721 0.936864 Fe\n0.324536 0.077560 0.083184 Fe\n0.376839 0.118335 0.758248 Fe\n0.753024 0.675464 0.749851 Fe\n0.741496 0.623161 0.424915 Fe\n0.822426 0.726147 0.103531 Fe\n0.634112 0.307355 0.922666 Fe\n0.673243 0.365888 0.589332 Fe\n0.692645 0.326757 0.255999 Fe\n0.881665 0.258504 0.091581 Fe\n0.922440 0.246976 0.416518 Fe\n0.903721 0.177574 0.770197 Fe\n0.086230 0.790293 0.788552 Si\n0.075645 0.746701 0.465378 Si\n0.135567 0.766866 0.142141 Si\n0.276226 0.642951 0.297901 Si\n0.366724 0.723774 0.964567 Si\n0.357049 0.633276 0.631234 Si\n0.233134 0.368701 0.475475 Si\n0.209707 0.295937 0.121886 Si\n0.253299 0.328944 0.798712 Si\n0.631299 0.864433 0.808808 Si\n0.671056 0.924355 0.132045 Si\n0.704063 0.913770 0.455219 Si\n0.295937 0.086230 0.955219 Si\n0.328944 0.075645 0.632045 Si\n0.368701 0.135567 0.308808 Si\n0.746701 0.671056 0.298712 Si\n0.790293 0.704063 0.621886 Si\n0.766866 0.631299 0.975475 Si\n0.642951 0.366724 0.131234 Si\n0.633276 0.276226 0.464567 Si\n0.723774 0.357049 0.797901 Si\n0.864433 0.233134 0.642141 Si\n0.924355 0.253299 0.965378 Si\n0.913770 0.209707 0.288552 Si\n0.022688 0.750383 0.090387 O\n0.097120 0.923167 0.470740 O\n0.015519 0.685401 0.844216 O\n0.129788 0.964991 0.925255 O\n0.041400 0.759417 0.197670 O\n0.014749 0.659178 0.524623 O\n0.236945 0.957844 0.807356 O\n0.127807 0.670765 0.305829 O\n0.126104 0.687915 0.746140 O\n0.297873 0.945281 0.584587 O\n0.302004 0.932736 0.137262 O\n0.173072 0.623581 0.138944 O\n0.248650 0.772666 0.453595 O\n0.188994 0.609001 0.611845 O\n0.067264 0.369268 0.470595 O\n0.272497 0.763416 0.917937 O\n0.054719 0.352591 0.917920 O\n0.042156 0.279101 0.140690 O\n0.035009 0.164797 0.258589 O\n0.076833 0.173953 0.804074 O\n0.269707 0.684056 0.022289 O\n0.236584 0.509081 0.251270 O\n0.315944 0.585651 0.355622 O\n0.227334 0.475984 0.786928 O\n0.414349 0.730293 0.688955 O\n0.420007 0.811006 0.278512 O\n0.450509 0.826928 0.805610 O\n0.312085 0.438190 0.079473 O\n0.329235 0.457041 0.639162 O\n0.376419 0.549491 0.472277 O\n0.240583 0.281982 0.531004 O\n0.390999 0.579993 0.945179 O\n0.490919 0.727503 0.584604 O\n0.542959 0.872193 0.972495 O\n0.561810 0.873896 0.412806 O\n0.164797 0.129788 0.091922 O\n0.249617 0.272305 0.423720 O\n0.314599 0.330118 0.177549 O\n0.173953 0.097120 0.637407 O\n0.340822 0.355571 0.857956 O\n0.524016 0.751350 0.120261 O\n0.279101 0.236945 0.974023 O\n0.644429 0.985251 0.191290 O\n0.352591 0.297873 0.751253 O\n0.369268 0.302004 0.303928 O\n0.669882 0.984481 0.510883 O\n0.718018 0.958600 0.864337 O\n0.272305 0.022688 0.257054 O\n0.727695 0.977312 0.757054 O\n0.281982 0.041400 0.364337 O\n0.330118 0.015519 0.010883 O\n0.630732 0.697996 0.803928 O\n0.647409 0.702127 0.251253 O\n0.355571 0.014749 0.691290 O\n0.720899 0.763055 0.474023 O\n0.475984 0.248650 0.620261 O\n0.659178 0.644429 0.357956 O\n0.826047 0.902880 0.137407 O\n0.685401 0.669882 0.677549 O\n0.750383 0.727695 0.923720 O\n0.835203 0.870212 0.591922 O\n0.438190 0.126104 0.912806 O\n0.457041 0.127807 0.472495 O\n0.509081 0.272497 0.084604 O\n0.609001 0.420007 0.445179 O\n0.759417 0.718018 0.031004 O\n0.623581 0.450509 0.972277 O\n0.670765 0.542959 0.139162 O\n0.687915 0.561810 0.579473 O\n0.549491 0.173072 0.305610 O\n0.579993 0.188994 0.778512 O\n0.585651 0.269707 0.188955 O\n0.772666 0.524016 0.286928 O\n0.684056 0.414349 0.855622 O\n0.763416 0.490919 0.751270 O\n0.730293 0.315944 0.522289 O\n0.923167 0.826047 0.304074 O\n0.964991 0.835203 0.758589 O\n0.957844 0.720899 0.640690 O\n0.945281 0.647409 0.417920 O\n0.727503 0.236584 0.417937 O\n0.932736 0.630732 0.970595 O\n0.811006 0.390999 0.111845 O\n0.751350 0.227334 0.953595 O\n0.826928 0.376419 0.638944 O\n0.697996 0.067264 0.637262 O\n0.702127 0.054719 0.084587 O\n0.873896 0.312085 0.246140 O\n0.872193 0.329235 0.805829 O\n0.763055 0.042156 0.307356 O\n0.985251 0.340822 0.024623 O\n0.958600 0.240583 0.697670 O\n0.870212 0.035009 0.425255 O\n0.984481 0.314599 0.344216 O\n0.902880 0.076833 0.970740 O\n0.977312 0.249617 0.590387 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.924809051007652,
"density_atomic": 0.07961257775220422,
"volume": 2110.2193239227026,
"volume_molar": 7.5643082161515185,
"formula_full": "Li24 Fe24 Si24 O96",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -1270.17226258,
"energy_per_atom": -7.56054918202381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.07626258,
"band_gap": 2.9513000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0071493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.255000Z",
"spacegroup": 169
},
{
"id": "mp-1197795",
"created_at": "2022-09-04T14:48:06.472791Z",
"structure_string": "Rb8 B40 H100 N20\n1.0\n9.092910 0.000000 0.000000\n0.000000 14.444120 0.000000\n0.000000 0.000000 14.445495\nRb B H N\n8 40 100 20\ndirect\n0.986609 0.841855 0.570609 Rb\n0.513391 0.658145 0.070609 Rb\n0.486609 0.158145 0.429391 Rb\n0.013391 0.341855 0.929391 Rb\n0.013391 0.158145 0.429391 Rb\n0.486609 0.341855 0.929391 Rb\n0.513391 0.841855 0.570609 Rb\n0.986609 0.658145 0.070609 Rb\n0.250000 0.659986 0.684680 B\n0.250000 0.840014 0.184680 B\n0.750000 0.340014 0.315320 B\n0.750000 0.159986 0.815320 B\n0.250000 0.538995 0.912141 B\n0.250000 0.961005 0.412141 B\n0.750000 0.461005 0.087859 B\n0.750000 0.038995 0.587859 B\n0.149312 0.680097 0.781808 B\n0.350688 0.819903 0.281808 B\n0.649312 0.319903 0.218192 B\n0.850688 0.180097 0.718192 B\n0.850688 0.319903 0.218192 B\n0.649312 0.180097 0.718192 B\n0.350688 0.680097 0.781808 B\n0.149312 0.819903 0.281808 B\n0.149217 0.568106 0.722184 B\n0.350783 0.931894 0.222184 B\n0.649217 0.431894 0.277816 B\n0.850783 0.068106 0.777816 B\n0.850783 0.431894 0.277816 B\n0.649217 0.068106 0.777816 B\n0.350783 0.568106 0.722184 B\n0.149217 0.931894 0.222184 B\n0.250000 0.495918 0.802385 B\n0.250000 0.004082 0.302385 B\n0.750000 0.504082 0.197615 B\n0.750000 0.995918 0.697615 B\n0.107756 0.574972 0.844428 B\n0.392244 0.925028 0.344428 B\n0.607756 0.425028 0.155572 B\n0.892244 0.074972 0.655572 B\n0.892244 0.425028 0.155572 B\n0.607756 0.074972 0.655572 B\n0.392244 0.574972 0.844428 B\n0.107756 0.925028 0.344428 B\n0.250000 0.653964 0.886407 B\n0.250000 0.846036 0.386407 B\n0.750000 0.346036 0.113593 B\n0.750000 0.153964 0.613593 B\n0.250000 0.699297 0.611443 H\n0.250000 0.800703 0.111443 H\n0.750000 0.300703 0.388557 H\n0.750000 0.199297 0.888557 H\n0.250000 0.500542 0.985828 H\n0.250000 0.999458 0.485828 H\n0.750000 0.499458 0.014172 H\n0.750000 0.000542 0.514172 H\n0.061100 0.742480 0.783645 H\n0.438900 0.757520 0.283645 H\n0.561100 0.257520 0.216355 H\n0.938900 0.242480 0.716355 H\n0.938900 0.257520 0.216355 H\n0.561100 0.242480 0.716355 H\n0.438900 0.742480 0.783645 H\n0.061100 0.757520 0.283645 H\n0.060396 0.532292 0.671499 H\n0.439604 0.967708 0.171499 H\n0.560396 0.467708 0.328501 H\n0.939604 0.032292 0.828501 H\n0.939604 0.467708 0.328501 H\n0.560396 0.032292 0.828501 H\n0.439604 0.532292 0.671499 H\n0.060396 0.967708 0.171499 H\n0.250000 0.413444 0.789346 H\n0.250000 0.086556 0.289346 H\n0.750000 0.586556 0.210654 H\n0.750000 0.913444 0.710654 H\n0.982989 0.561693 0.869446 H\n0.517011 0.938307 0.369446 H\n0.482989 0.438307 0.130554 H\n0.017011 0.061693 0.630554 H\n0.017011 0.438307 0.130554 H\n0.482989 0.061693 0.630554 H\n0.517011 0.561693 0.869446 H\n0.982989 0.938307 0.369446 H\n0.250000 0.710157 0.948407 H\n0.250000 0.789843 0.448407 H\n0.750000 0.289843 0.051593 H\n0.750000 0.210157 0.551593 H\n0.087373 0.661859 0.423032 H\n0.412627 0.838141 0.923032 H\n0.587373 0.338141 0.576968 H\n0.912627 0.161859 0.076968 H\n0.912627 0.338141 0.576968 H\n0.587373 0.161859 0.076968 H\n0.412627 0.661859 0.423032 H\n0.087373 0.838141 0.923032 H\n0.952641 0.588132 0.435610 H\n0.547359 0.911868 0.935610 H\n0.452641 0.411868 0.564390 H\n0.047359 0.088132 0.064390 H\n0.047359 0.411868 0.564390 H\n0.452641 0.088132 0.064390 H\n0.547359 0.588132 0.435610 H\n0.952641 0.911868 0.935610 H\n0.061578 0.611347 0.523570 H\n0.438422 0.888653 0.023570 H\n0.561578 0.388653 0.476430 H\n0.938422 0.111347 0.976430 H\n0.938422 0.388653 0.476430 H\n0.561578 0.111347 0.976430 H\n0.438422 0.611347 0.523570 H\n0.061578 0.888653 0.023570 H\n0.750000 0.843024 0.371939 H\n0.750000 0.656976 0.871939 H\n0.250000 0.156976 0.628061 H\n0.250000 0.343024 0.128061 H\n0.839429 0.752348 0.412600 H\n0.660571 0.747652 0.912600 H\n0.339429 0.247652 0.587400 H\n0.160571 0.252348 0.087400 H\n0.160571 0.247652 0.587400 H\n0.339429 0.252348 0.087400 H\n0.660571 0.752348 0.412600 H\n0.839429 0.747652 0.912600 H\n0.839905 0.670310 0.691237 H\n0.660095 0.829690 0.191237 H\n0.339905 0.329690 0.308763 H\n0.160095 0.170310 0.808763 H\n0.160095 0.329690 0.308763 H\n0.339905 0.170310 0.808763 H\n0.660095 0.670310 0.691237 H\n0.839905 0.829690 0.191237 H\n0.750000 0.650364 0.595065 H\n0.750000 0.849636 0.095065 H\n0.250000 0.349636 0.404935 H\n0.250000 0.150364 0.904935 H\n0.160472 0.958922 0.734146 H\n0.339528 0.541078 0.234146 H\n0.660472 0.041078 0.265854 H\n0.839528 0.458922 0.765854 H\n0.839528 0.041078 0.265854 H\n0.660472 0.458922 0.765854 H\n0.339528 0.958922 0.734146 H\n0.160472 0.541078 0.234146 H\n0.250000 0.862289 0.755995 H\n0.250000 0.637711 0.255995 H\n0.750000 0.137711 0.244005 H\n0.750000 0.362289 0.744005 H\n0.008105 0.640273 0.468318 N\n0.491895 0.859727 0.968318 N\n0.508105 0.359727 0.531682 N\n0.991895 0.140273 0.031682 N\n0.991895 0.359727 0.531682 N\n0.508105 0.140273 0.031682 N\n0.491895 0.640273 0.468318 N\n0.008105 0.859727 0.968318 N\n0.750000 0.794260 0.423149 N\n0.750000 0.705740 0.923149 N\n0.250000 0.205740 0.576851 N\n0.250000 0.294260 0.076851 N\n0.750000 0.690253 0.653487 N\n0.750000 0.809747 0.153487 N\n0.250000 0.309747 0.346513 N\n0.250000 0.190253 0.846513 N\n0.250000 0.920259 0.715209 N\n0.250000 0.579741 0.215209 N\n0.750000 0.079741 0.284791 N\n0.750000 0.420259 0.784791 N\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Rb",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Rb",
"density": 1.3103174239494688,
"density_atomic": 0.08854883934847065,
"volume": 1897.2580695141723,
"volume_molar": 6.800925686107268,
"formula_full": "Rb8 B40 H100 N20",
"formula_reduced": "Rb2B10(H5N)5",
"formula_anonymous": "A2B5C10D25",
"energy": -841.2801189400001,
"energy_per_atom": -5.007619755595239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -834.06011894,
"band_gap": 3.8973,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.702000Z",
"spacegroup": 62
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 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O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"chemical_system": "Be-Ca-H-Mn-O-Si",
"density": 3.1007607896594176,
"density_atomic": 0.08862253548981694,
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"volume_molar": 6.7952702173500406,
"formula_full": "Ca24 Mn4 Be16 Si24 H4 O96",
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"energy": -1297.46148403,
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"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
},
{
"id": "mp-1096979",
"created_at": "2022-09-04T14:42:19.038942Z",
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V\n0.305440 0.996537 0.668678 V\n0.305403 0.331333 0.327850 V\n0.305326 0.672134 0.003466 V\n0.352333 0.161100 0.510660 V\n0.352298 0.489315 0.650419 V\n0.352280 0.349592 0.838899 V\n0.852333 0.838900 0.489340 V\n0.852298 0.510685 0.349581 V\n0.852280 0.650408 0.161101 V\n0.374849 0.985830 0.160697 V\n0.374869 0.839316 0.825138 V\n0.374871 0.174874 0.014185 V\n0.874849 0.014170 0.839303 V\n0.874869 0.160684 0.174862 V\n0.874871 0.825126 0.985815 V\n0.850908 0.174568 0.679423 V\n0.850855 0.320617 0.495125 V\n0.850850 0.504869 0.825465 V\n0.350908 0.825432 0.320577 V\n0.350855 0.679383 0.504875 V\n0.350850 0.495131 0.174535 V\n0.781474 0.987143 0.155454 Zn\n0.781488 0.844537 0.831689 Zn\n0.781475 0.168311 0.012843 Zn\n0.281474 0.012857 0.844546 Zn\n0.281488 0.155463 0.168311 Zn\n0.281475 0.831689 0.987157 Zn\n0.365341 0.335202 0.999631 Zn\n0.365374 0.000345 0.335566 Zn\n0.365375 0.664431 0.664805 Zn\n0.865341 0.664798 0.000369 Zn\n0.865374 0.999655 0.664434 Zn\n0.865375 0.335569 0.335195 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O\n0.723863 0.561346 0.435323 O\n0.723846 0.564664 0.126014 O\n0.723934 0.873975 0.438673 O\n0.044801 0.870272 0.478803 O\n0.044747 0.521226 0.391478 O\n0.044738 0.608502 0.129722 O\n0.544801 0.129728 0.521197 O\n0.544747 0.478774 0.608522 O\n0.544738 0.391498 0.870278 O\n",
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"elements": [
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],
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"formula_full": "Na24 V24 Zn24 O96",
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"energy": -1125.64793891,
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"updated_at": "2021-11-28T01:35:43.267000Z",
"spacegroup": 173
},
{
"id": "mp-653633",
"created_at": "2022-09-04T14:43:18.120425Z",
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0.405453 Zn\n0.200239 0.537732 0.258340 Zn\n0.050144 0.713423 0.428375 Zn\n0.723410 0.058934 0.596561 Zn\n0.213759 0.538559 0.928865 Zn\n0.537124 0.703311 0.741783 Zn\n0.542170 0.716690 0.073430 Zn\n0.716690 0.542170 0.573430 Zn\n0.537732 0.200239 0.758340 Zn\n0.228194 0.561062 0.594753 Zn\n0.561062 0.228194 0.094753 Zn\n0.035230 0.705789 0.760381 Zn\n0.990152 0.535349 0.748142 Cl\n0.829337 0.016129 0.886534 Cl\n0.981659 0.312115 0.442636 Cl\n0.524901 0.348699 0.057736 Cl\n0.186654 0.993037 0.492834 Cl\n0.318592 0.003087 0.613469 Cl\n0.312115 0.981659 0.942636 Cl\n0.443711 0.067861 0.063820 Cl\n0.760443 0.569181 0.824234 Cl\n0.030274 0.494133 0.244116 Cl\n0.188311 0.489002 0.008266 Cl\n0.306683 0.200638 0.277829 Cl\n0.243926 0.564233 0.338578 Cl\n0.843870 0.523270 0.946285 Cl\n0.219403 0.286521 0.437023 Cl\n0.440772 0.559208 0.112955 Cl\n0.931499 0.253705 0.779548 Cl\n0.755644 0.064978 0.339955 Cl\n0.424212 0.242285 0.719467 Cl\n0.221271 0.755858 0.422462 Cl\n0.067861 0.443711 0.563820 Cl\n0.053585 0.439207 0.891191 Cl\n0.958932 0.550815 0.078213 Cl\n0.200638 0.306683 0.777829 Cl\n0.813238 0.192935 0.221741 Cl\n0.222261 0.773978 0.064992 Cl\n0.569181 0.760443 0.324234 Cl\n0.417052 0.737695 0.780081 Cl\n0.505621 0.835003 0.112156 Cl\n0.034089 0.989512 0.255907 Cl\n0.991370 0.686502 0.506765 Cl\n0.563737 0.450227 0.927908 Cl\n0.523270 0.843870 0.446285 Cl\n0.244139 0.559725 0.676953 Cl\n0.050551 0.957043 0.609391 Cl\n0.003087 0.318592 0.113469 Cl\n0.949372 0.555179 0.388842 Cl\n0.766240 0.073760 0.676383 Cl\n0.054594 0.959305 0.928121 Cl\n0.269766 0.711068 0.915616 Cl\n0.991602 0.813119 0.052896 Cl\n0.737695 0.417052 0.280081 Cl\n0.555179 0.949372 0.888842 Cl\n0.755858 0.221271 0.922462 Cl\n0.016129 0.829337 0.386534 Cl\n0.686502 0.991370 0.006765 Cl\n0.993037 0.186654 0.992834 Cl\n0.325059 0.494676 0.888609 Cl\n0.559208 0.440772 0.612955 Cl\n0.242285 0.424212 0.219467 Cl\n0.265604 0.223172 0.580002 Cl\n0.286521 0.219403 0.937023 Cl\n0.562506 0.749306 0.661697 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Cl\n0.749306 0.562506 0.161697 Cl\n0.559725 0.244139 0.176953 Cl\n0.693337 0.812788 0.780253 Cl\n0.564233 0.243926 0.838578 Cl\n0.768203 0.714957 0.584056 Cl\n0.550815 0.958932 0.578213 Cl\n0.989512 0.034089 0.755907 Cl\n0.494676 0.325059 0.388609 Cl\n0.711068 0.269766 0.415616 Cl\n0.348699 0.524901 0.557736 Cl\n0.959305 0.054594 0.428121 Cl\n",
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"elements": [
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],
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"density": 2.226107050819779,
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"volume": 5109.695779498237,
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"updated_at": "2021-11-28T01:36:10.575000Z",
"spacegroup": 9
},
{
"id": "mp-707413",
"created_at": "2022-09-04T14:39:59.996223Z",
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H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 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F\n0.925871 0.057135 0.934477 F\n0.424646 0.443802 0.434471 F\n0.075504 0.943962 0.065553 F\n0.574981 0.556576 0.565469 F\n0.350422 0.451359 0.942033 F\n0.851502 0.047615 0.442010 F\n0.648326 0.547368 0.058035 F\n0.148823 0.952038 0.558003 F\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:46.495000Z",
"spacegroup": 14
},
{
"id": "mp-707973",
"created_at": "2022-09-04T14:47:14.203938Z",
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{
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},
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H\n0.794966 0.186964 0.118297 H\n0.467812 0.575180 0.080028 H\n0.434778 0.498476 0.732915 H\n0.557717 0.778837 0.480513 H\n0.080028 0.467812 0.575180 H\n0.065222 0.767085 0.001524 H\n0.618297 0.686964 0.294966 H\n0.675174 0.927322 0.829762 H\n0.322677 0.118116 0.977405 H\n0.186964 0.118297 0.794966 H\n0.207307 0.138902 0.568707 H\n0.113022 0.386978 0.250000 H\n0.419972 0.924820 0.032188 H\n0.769344 0.821807 0.207498 H\n0.613022 0.750000 0.886978 H\n0.381884 0.177323 0.522595 H\n0.568707 0.207307 0.138902 H\n0.705034 0.381703 0.313036 H\n0.780031 0.577321 0.118621 H\n0.431293 0.792693 0.861098 H\n0.381703 0.313036 0.705034 H\n0.175174 0.329762 0.427322 H\n0.721163 0.942283 0.019487 H\n0.205034 0.813036 0.881703 H\n0.022595 0.677323 0.881884 H\n0.707498 0.321807 0.269344 H\n0.498476 0.732915 0.434778 H\n0.618621 0.077321 0.280031 H\n0.294966 0.618297 0.686964 H\n0.068707 0.638902 0.707307 H\n0.922679 0.719969 0.381379 H\n0.813036 0.881703 0.205034 H\n0.057717 0.980513 0.278837 H\n0.381379 0.922679 0.719969 H\n0.269344 0.707498 0.321807 H\n0.230656 0.178193 0.792502 H\n0.480513 0.557717 0.778837 H\n0.386978 0.250000 0.113022 H\n0.732915 0.434778 0.498476 H\n0.519487 0.442283 0.221163 H\n0.767085 0.001524 0.065222 H\n0.919972 0.532188 0.424820 H\n0.565222 0.501524 0.267085 H\n0.678193 0.730656 0.292502 H\n0.824826 0.670238 0.572678 H\n0.118621 0.780031 0.577321 H\n0.719969 0.381379 0.922679 H\n0.118297 0.794966 0.186964 H\n0.072678 0.170238 0.324826 H\n0.361098 0.292693 0.931293 H\n0.638902 0.707307 0.068707 H\n0.267085 0.565222 0.501524 H\n0.881379 0.219969 0.422679 H\n0.170238 0.324826 0.072678 H\n0.861098 0.431293 0.792693 H\n0.532188 0.424820 0.919972 H\n0.778837 0.480513 0.557717 H\n0.522595 0.381884 0.177323 H\n0.424820 0.919972 0.532188 H\n0.927422 0.211637 0.507867 C\n0.314602 0.579370 0.760970 C\n0.427422 0.007867 0.711637 C\n0.372209 0.040602 0.953712 C\n0.814602 0.260970 0.079370 C\n0.257402 0.544002 0.121079 C\n0.955998 0.242598 0.378921 C\n0.260970 0.079370 0.814602 C\n0.711637 0.427422 0.007867 C\n0.992133 0.288363 0.572578 C\n0.288363 0.572578 0.992133 C\n0.455998 0.878921 0.742598 C\n0.544002 0.121079 0.257402 C\n0.953712 0.372209 0.040602 C\n0.378921 0.955998 0.242598 C\n0.872209 0.453712 0.540602 C\n0.788363 0.492133 0.072578 C\n0.959398 0.046288 0.627791 C\n0.878921 0.742598 0.455998 C\n0.239030 0.685398 0.420630 C\n0.211637 0.507867 0.927422 C\n0.760970 0.314602 0.579370 C\n0.540602 0.872209 0.453712 C\n0.046288 0.627791 0.959398 C\n0.459398 0.127791 0.546288 C\n0.579370 0.760970 0.314602 C\n0.546288 0.459398 0.127791 C\n0.044002 0.757402 0.621079 C\n0.185398 0.739030 0.920630 C\n0.127791 0.546288 0.459398 C\n0.685398 0.420630 0.239030 C\n0.007867 0.711637 0.427422 C\n0.920630 0.185398 0.739030 C\n0.742598 0.455998 0.878921 C\n0.621079 0.044002 0.757402 C\n0.507867 0.927422 0.211637 C\n0.453712 0.540602 0.872209 C\n0.739030 0.920630 0.185398 C\n0.627791 0.959398 0.046288 C\n0.420630 0.239030 0.685398 C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ga",
"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
"energy_per_atom": -5.17069941547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-680706",
"created_at": "2022-09-04T14:46:08.885922Z",
"structure_string": "Y26 Sn62 Pd80\n1.0\n20.213444 0.000000 0.000000\n-10.106722 17.505355 0.000000\n0.000000 0.000000 9.393005\nY Sn Pd\n26 62 80\ndirect\n0.576806 0.153613 0.500000 Y\n0.423194 0.576806 0.500000 Y\n0.846387 0.423194 0.500000 Y\n0.513817 0.756909 0.000000 Y\n0.729248 0.000000 0.710910 Y\n0.729248 0.000000 0.289090 Y\n0.243091 0.486183 0.000000 Y\n0.000000 0.000000 0.208675 Y\n0.270752 0.000000 0.289090 Y\n0.153613 0.576806 0.500000 Y\n0.243091 0.756909 0.000000 Y\n0.576806 0.423194 0.500000 Y\n0.729248 0.729248 0.710910 Y\n0.270752 0.270752 0.289090 Y\n0.270752 0.000000 0.710910 Y\n0.000000 0.729248 0.710910 Y\n0.000000 0.729248 0.289090 Y\n0.000000 0.270752 0.289090 Y\n0.756909 0.513817 0.000000 Y\n0.270752 0.270752 0.710910 Y\n0.756909 0.243091 0.000000 Y\n0.000000 0.270752 0.710910 Y\n0.729248 0.729248 0.289090 Y\n0.423194 0.846387 0.500000 Y\n0.486183 0.243091 0.000000 Y\n0.000000 0.000000 0.791325 Y\n0.822681 0.645362 0.768307 Sn\n0.607047 0.214095 0.813829 Sn\n0.607047 0.214095 0.186171 Sn\n0.392953 0.607047 0.186171 Sn\n0.125924 0.411320 0.500000 Sn\n0.000000 0.500000 0.739792 Sn\n0.177319 0.822681 0.231693 Sn\n0.354638 0.177319 0.231693 Sn\n0.500000 0.000000 0.260208 Sn\n0.000000 0.161989 0.000000 Sn\n0.285396 0.411320 0.500000 Sn\n0.822681 0.645362 0.231693 Sn\n0.714604 0.125924 0.500000 Sn\n0.161989 0.161989 0.000000 Sn\n0.588680 0.714604 0.500000 Sn\n0.214095 0.607047 0.186171 Sn\n0.854057 0.000000 0.500000 Sn\n0.000000 0.500000 0.260208 Sn\n0.333333 0.666667 0.500000 Sn\n0.607047 0.392953 0.186171 Sn\n0.838011 0.000000 0.000000 Sn\n0.854057 0.854057 0.500000 Sn\n0.822681 0.177319 0.231693 Sn\n0.645362 0.822681 0.768307 Sn\n0.607047 0.392953 0.813829 Sn\n0.145943 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n0.411320 0.285396 0.500000 Sn\n0.500000 0.000000 0.739792 Sn\n0.354638 0.177319 0.768307 Sn\n0.785905 0.392953 0.186171 Sn\n1.000000 0.854057 0.500000 Sn\n1.000000 0.838011 0.000000 Sn\n0.145943 0.145943 0.500000 Sn\n0.392953 0.607047 0.813829 Sn\n0.500000 0.500000 0.739792 Sn\n0.822681 0.177319 0.768307 Sn\n0.125924 0.714604 0.500000 Sn\n0.838011 0.838011 0.000000 Sn\n0.874076 0.285396 0.500000 Sn\n0.392953 0.785905 0.186171 Sn\n0.000000 0.612753 0.000000 Sn\n0.177319 0.354638 0.231693 Sn\n0.000000 0.145943 0.500000 Sn\n0.500000 0.500000 0.260208 Sn\n0.387247 0.000000 0.000000 Sn\n0.645362 0.822681 0.231693 Sn\n0.177319 0.354638 0.768307 Sn\n0.392953 0.785905 0.813829 Sn\n0.214095 0.607047 0.813829 Sn\n0.785905 0.392953 0.813829 Sn\n0.588680 0.874076 0.500000 Sn\n0.714604 0.588680 0.500000 Sn\n0.411320 0.125924 0.500000 Sn\n0.177319 0.822681 0.768307 Sn\n0.387247 0.387247 0.000000 Sn\n0.874076 0.588680 0.500000 Sn\n0.161989 0.000000 0.000000 Sn\n0.285396 0.874076 0.500000 Sn\n0.612753 0.612753 0.000000 Sn\n0.612753 0.000000 0.000000 Sn\n1.000000 0.387247 0.000000 Sn\n0.105767 0.658417 0.778894 Pd\n0.260452 0.739548 0.652819 Pd\n0.739548 0.260452 0.347181 Pd\n0.320715 0.235720 0.000000 Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 Pd\n0.912448 0.087552 0.243298 Pd\n0.455445 0.544555 0.000000 Pd\n0.260452 0.520904 0.347181 Pd\n0.658417 0.105767 0.778894 Pd\n0.912448 0.824896 0.756702 Pd\n0.175104 0.087552 0.756702 Pd\n0.520904 0.260452 0.652819 Pd\n0.341583 0.894233 0.221106 Pd\n0.577060 0.577060 0.500000 Pd\n0.235720 0.915005 0.000000 Pd\n0.320715 0.084995 0.000000 Pd\n0.000000 0.422940 0.500000 Pd\n0.857886 0.142114 0.500000 Pd\n0.422940 0.422940 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.175104 0.087552 0.243298 Pd\n0.422940 0.000000 0.500000 Pd\n0.715772 0.857886 0.500000 Pd\n0.087552 0.912448 0.243298 Pd\n0.544555 0.089110 0.000000 Pd\n0.341583 0.447350 0.221106 Pd\n0.084995 0.320715 0.000000 Pd\n0.341583 0.894233 0.778894 Pd\n0.764280 0.084995 0.000000 Pd\n0.447350 0.105767 0.221106 Pd\n0.447350 0.341583 0.778894 Pd\n0.284228 0.142114 0.500000 Pd\n0.341583 0.447350 0.778894 Pd\n0.679285 0.915005 0.000000 Pd\n0.447350 0.105767 0.778894 Pd\n0.894233 0.552650 0.778894 Pd\n0.739548 0.260452 0.652819 Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
"density_atomic": 0.05054677945539956,
"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
"formula_reduced": "Y13Sn31Pd40",
"formula_anonymous": "A13B31C40",
"energy": -959.45325004,
"energy_per_atom": -5.711031250238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -959.45325004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6674551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
}
]
}