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{
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{
"id": "mp-767709",
"created_at": "2022-09-04T14:46:57.421510Z",
"structure_string": "Li4 Mn6 Si6 O20\n1.0\n2.456842 8.054337 0.000000\n-2.456842 8.054337 0.000000\n0.000000 0.605255 10.595816\nLi Mn Si O\n4 6 6 20\ndirect\n0.250492 0.864803 0.024866 Li\n0.864803 0.250492 0.524866 Li\n0.135197 0.749508 0.475134 Li\n0.749508 0.135197 0.975134 Li\n0.374533 0.929435 0.292651 Mn\n0.929435 0.374533 0.792651 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.070565 0.625467 0.207349 Mn\n0.625467 0.070565 0.707349 Mn\n0.835527 0.470924 0.099048 Si\n0.470924 0.835527 0.599048 Si\n0.529076 0.164473 0.400952 Si\n0.164473 0.529076 0.900952 Si\n0.798903 0.201097 0.250000 Si\n0.201097 0.798903 0.750000 Si\n0.020305 0.062693 0.359295 O\n0.643205 0.493420 0.183844 O\n0.062693 0.020305 0.859295 O\n0.493420 0.643205 0.683844 O\n0.167032 0.138960 0.102757 O\n0.606268 0.687854 0.460240 O\n0.138960 0.167032 0.602757 O\n0.687854 0.606268 0.960240 O\n0.760910 0.700710 0.165349 O\n0.700710 0.760910 0.665349 O\n0.299290 0.239090 0.334651 O\n0.239090 0.299290 0.834651 O\n0.312146 0.393732 0.039760 O\n0.861040 0.832968 0.397243 O\n0.393732 0.312146 0.539760 O\n0.832968 0.861040 0.897243 O\n0.506581 0.356795 0.316156 O\n0.937307 0.979695 0.140705 O\n0.356795 0.506580 0.816156 O\n0.979695 0.937307 0.640705 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3496022435662303,
"density_atomic": 0.08584817603272678,
"volume": 419.3449606462948,
"volume_molar": 7.014873277801798,
"formula_full": "Li4 Mn6 Si6 O20",
"formula_reduced": "Li2Mn3Si3O10",
"formula_anonymous": "A2B3C3D10",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.328000Z",
"spacegroup": 15
},
{
"id": "mp-1187490",
"created_at": "2022-09-04T14:46:57.428951Z",
"structure_string": "Tl3 Ag1\n1.0\n4.810103 0.000000 0.000000\n0.000000 4.810103 0.000000\n0.000000 0.000000 4.810103\nTl Ag\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Tl",
"density": 10.758014769446673,
"density_atomic": 0.035941555010702536,
"volume": 111.29179020798894,
"volume_molar": 16.755370651622478,
"formula_full": "Tl3 Ag1",
"formula_reduced": "Tl3Ag",
"formula_anonymous": "AB3",
"energy": -9.49072911,
"energy_per_atom": -2.3726822775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -9.49072911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.901000Z",
"spacegroup": 221
},
{
"id": "mp-1233448",
"created_at": "2022-09-04T14:46:55.740827Z",
"structure_string": "Rb2 Nd2 Mg1 W4 O16\n1.0\n6.726519 0.144216 3.528108\n-1.619467 7.205387 3.597963\n0.055203 0.152472 7.570977\nRb Nd Mg W O\n2 2 1 4 16\ndirect\n0.768686 0.135572 0.782538 Rb\n0.261840 0.875830 0.178198 Rb\n0.246737 0.800205 0.730480 Nd\n0.750731 0.201048 0.257793 Nd\n0.007739 0.519334 0.609539 Mg\n0.679928 0.688450 0.810240 W\n0.706291 0.672589 0.304746 W\n0.301898 0.318378 0.194922 W\n0.308208 0.318588 0.692261 W\n0.617813 0.387837 0.445162 O\n0.260014 0.069293 0.777008 O\n0.020252 0.330370 0.879194 O\n0.367301 0.097716 0.360566 O\n0.771943 0.605693 0.559091 O\n0.372589 0.268370 0.942517 O\n0.627363 0.914894 0.643921 O\n0.391547 0.607410 0.550413 O\n0.029409 0.237462 0.311541 O\n0.722876 0.918613 0.242038 O\n0.357619 0.588624 0.978349 O\n0.971437 0.678605 0.112347 O\n0.219902 0.395227 0.441481 O\n0.632903 0.731862 0.071816 O\n0.980912 0.731171 0.681694 O\n0.624064 0.415192 0.031432 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Nd-O-Rb-W",
"density": 6.751876848345991,
"density_atomic": 0.06891302609863266,
"volume": 362.77611672745917,
"volume_molar": 8.738755357195798,
"formula_full": "Rb2 Nd2 Mg1 W4 O16",
"formula_reduced": "Rb2Nd2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.84459845,
"energy_per_atom": -8.353783938,
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"energy_uncorrected": -180.10059845,
"band_gap": 2.0532,
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"updated_at": "2021-11-28T01:37:50.329000Z",
"spacegroup": 1
},
{
"id": "mp-1225095",
"created_at": "2022-09-04T14:46:57.506601Z",
"structure_string": "H4 Ru4 Rh4 C24 O24\n1.0\n10.155377 0.000000 0.000000\n-1.464963 10.152101 0.000000\n-0.078219 -0.897205 10.405316\nH Ru Rh C O\n4 4 4 24 24\ndirect\n0.859388 0.894264 0.188799 H\n0.140612 0.105736 0.811201 H\n0.757961 0.903384 0.406219 H\n0.242039 0.096616 0.593781 H\n0.698410 0.914433 0.246630 Ru\n0.301590 0.085567 0.753370 Ru\n0.784650 0.735123 0.435427 Ru\n0.215350 0.264877 0.564573 Ru\n0.618683 0.641072 0.220328 Rh\n0.381317 0.358928 0.779672 Rh\n0.887719 0.726917 0.186723 Rh\n0.112281 0.273083 0.813277 Rh\n0.581308 0.677255 0.430183 C\n0.418692 0.322745 0.569817 C\n0.951570 0.563563 0.186520 C\n0.048430 0.436437 0.813480 C\n0.530244 0.949424 0.311881 C\n0.469756 0.050576 0.688119 C\n0.588803 0.450974 0.213448 C\n0.411197 0.549026 0.786552 C\n0.820012 0.571567 0.488721 C\n0.179988 0.428433 0.511279 C\n0.649804 0.932710 0.072459 C\n0.350196 0.067290 0.927541 C\n0.975741 0.798712 0.388872 C\n0.024259 0.201288 0.611128 C\n0.803091 0.809926 0.608366 C\n0.196909 0.190074 0.391634 C\n0.448503 0.666447 0.162091 C\n0.551497 0.333553 0.837909 C\n0.725337 0.652560 0.053886 C\n0.274663 0.347440 0.946114 C\n0.023303 0.797283 0.075655 C\n0.976697 0.202717 0.924345 C\n0.782448 0.093826 0.281342 C\n0.217552 0.906174 0.718658 C\n0.569988 0.336567 0.203102 O\n0.430012 0.663433 0.796898 O\n0.626779 0.947242 0.966306 O\n0.373221 0.052758 0.033694 O\n0.821899 0.856251 0.713182 O\n0.178101 0.143749 0.286818 O\n0.482029 0.663949 0.487627 O\n0.517971 0.336051 0.512373 O\n0.430680 0.976022 0.352211 O\n0.569320 0.023978 0.647789 O\n0.830801 0.202615 0.302209 O\n0.169199 0.797385 0.697791 O\n0.840534 0.471567 0.523205 O\n0.159466 0.528433 0.476795 O\n0.995146 0.465070 0.181760 O\n0.004854 0.534930 0.818240 O\n0.715667 0.632501 0.941569 O\n0.284333 0.367499 0.058431 O\n0.084408 0.849890 0.415680 O\n0.915592 0.150110 0.584320 O\n0.100985 0.841582 0.004922 O\n0.899015 0.158418 0.995078 O\n0.345948 0.681758 0.120721 O\n0.654052 0.318242 0.879279 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"H",
"Ru",
"Rh",
"C",
"O"
],
"chemical_system": "C-H-O-Rh-Ru",
"density": 2.3097338573194586,
"density_atomic": 0.05592989400818081,
"volume": 1072.771566333093,
"volume_molar": 10.767302292972605,
"formula_full": "H4 Ru4 Rh4 C24 O24",
"formula_reduced": "HRuRh(CO)6",
"formula_anonymous": "ABCD6E6",
"energy": -473.81605987,
"energy_per_atom": -7.896934331166666,
"energy_above_hull": null,
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"energy_uncorrected": -456.61205987,
"band_gap": 1.9221,
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"total_magnetization": 7.9e-06,
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"updated_at": "2021-11-28T01:37:51.756000Z",
"spacegroup": 2
},
{
"id": "mp-1211214",
"created_at": "2022-09-04T14:46:57.555534Z",
"structure_string": "Li8 Be6 As6 Br2 O24\n1.0\n8.413689 0.000000 0.000000\n0.000000 8.413689 0.000000\n0.000000 0.000000 8.413689\nLi Be As Br O\n8 6 6 2 24\ndirect\n0.180434 0.180434 0.180434 Li\n0.819566 0.819566 0.180434 Li\n0.819566 0.180434 0.819566 Li\n0.680434 0.680434 0.680434 Li\n0.180434 0.819566 0.819566 Li\n0.319566 0.319566 0.680434 Li\n0.680434 0.319566 0.319566 Li\n0.319566 0.680434 0.319566 Li\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.750000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.000000 0.500000 0.750000 Be\n0.250000 0.500000 0.000000 As\n0.750000 0.500000 0.000000 As\n0.000000 0.250000 0.500000 As\n0.000000 0.750000 0.500000 As\n0.500000 0.000000 0.250000 As\n0.500000 0.000000 0.750000 As\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.144075 0.136579 0.409691 O\n0.855925 0.863421 0.409691 O\n0.855925 0.136579 0.590309 O\n0.409691 0.144075 0.136579 O\n0.636579 0.644075 0.909691 O\n0.144075 0.863421 0.590309 O\n0.409691 0.855925 0.863421 O\n0.363421 0.355925 0.909691 O\n0.590309 0.855925 0.136579 O\n0.636579 0.355925 0.090309 O\n0.590309 0.144075 0.863421 O\n0.363421 0.644075 0.090309 O\n0.136579 0.409691 0.144075 O\n0.644075 0.909691 0.636579 O\n0.136579 0.590309 0.855925 O\n0.355925 0.090309 0.636579 O\n0.863421 0.590309 0.144075 O\n0.644075 0.090309 0.363421 O\n0.863421 0.409691 0.855925 O\n0.355925 0.909691 0.363421 O\n0.909691 0.636579 0.644075 O\n0.909691 0.363421 0.355925 O\n0.090309 0.363421 0.644075 O\n0.090309 0.636579 0.355925 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Be",
"As",
"Br",
"O"
],
"chemical_system": "As-Be-Br-Li-O",
"density": 3.07493142552719,
"density_atomic": 0.07723221082163718,
"volume": 595.6064122809333,
"volume_molar": 7.797447070248636,
"formula_full": "Li8 Be6 As6 Br2 O24",
"formula_reduced": "Li4Be3As3BrO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -295.34314579,
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"updated_at": "2021-11-28T01:37:51.797000Z",
"spacegroup": 218
},
{
"id": "mp-758051",
"created_at": "2022-09-04T14:46:57.621302Z",
"structure_string": "Mg7 Cu17 O24\n1.0\n6.472541 0.000000 0.000000\n0.000000 8.088461 0.000000\n0.000000 0.000000 9.427526\nMg Cu O\n7 17 24\ndirect\n0.184845 0.750826 0.000000 Mg\n0.684737 0.749623 0.000000 Mg\n0.315125 0.000000 0.500000 Mg\n0.814428 0.000000 0.500000 Mg\n0.184845 0.249174 0.000000 Mg\n0.684737 0.250377 0.000000 Mg\n0.317405 0.500000 0.500000 Mg\n0.085659 0.749622 0.335142 Cu\n0.584733 0.748725 0.335135 Cu\n0.085659 0.749622 0.664858 Cu\n0.584733 0.748725 0.664865 Cu\n0.416028 0.000000 0.835137 Cu\n0.915599 0.000000 0.835401 Cu\n0.416028 0.000000 0.164863 Cu\n0.915599 0.000000 0.164599 Cu\n0.085659 0.250378 0.335142 Cu\n0.584733 0.251275 0.335135 Cu\n0.085659 0.250378 0.664858 Cu\n0.584733 0.251275 0.664865 Cu\n0.407274 0.500000 0.835676 Cu\n0.915101 0.500000 0.836210 Cu\n0.407274 0.500000 0.164324 Cu\n0.915101 0.500000 0.163790 Cu\n0.822305 0.500000 0.500000 Cu\n0.939842 0.750101 0.846254 O\n0.939842 0.750101 0.153746 O\n0.440071 0.748908 0.846259 O\n0.440071 0.748908 0.153741 O\n0.260479 0.749928 0.500000 O\n0.757562 0.744367 0.500000 O\n0.238557 0.000000 0.000000 O\n0.739169 0.000000 0.000000 O\n0.058398 0.000000 0.347723 O\n0.562922 0.000000 0.347745 O\n0.058398 0.000000 0.652277 O\n0.562922 0.000000 0.652255 O\n0.939842 0.249899 0.846254 O\n0.440071 0.251092 0.846259 O\n0.440071 0.251092 0.153741 O\n0.939842 0.249899 0.153746 O\n0.260479 0.250072 0.500000 O\n0.757562 0.255633 0.500000 O\n0.233518 0.500000 0.000000 O\n0.738779 0.500000 0.000000 O\n0.071406 0.500000 0.340462 O\n0.555772 0.500000 0.341442 O\n0.071406 0.500000 0.659538 O\n0.555772 0.500000 0.658558 O\n",
"nsites": 48,
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],
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"density": 5.498822451568174,
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"volume": 493.55828302450965,
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"formula_full": "Mg7 Cu17 O24",
"formula_reduced": "Mg7Cu17O24",
"formula_anonymous": "A7B17C24",
"energy": -270.88960559,
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"updated_at": "2021-11-28T01:37:50.594000Z",
"spacegroup": 25
},
{
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