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{
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{
"id": "mp-759578",
"created_at": "2022-09-04T14:46:24.120853Z",
"structure_string": "Rb8 Li4 V4 P8 O32\n1.0\n7.294743 0.000000 0.000000\n0.000000 9.692281 0.000000\n0.000000 0.000000 12.738583\nRb Li V P O\n8 4 4 8 32\ndirect\n0.732290 0.306204 0.598551 Rb\n0.691735 0.910659 0.409182 Rb\n0.808265 0.089341 0.909182 Rb\n0.767710 0.693796 0.098551 Rb\n0.232290 0.193796 0.401449 Rb\n0.191735 0.589341 0.590818 Rb\n0.308265 0.410659 0.090818 Rb\n0.267710 0.806204 0.901449 Rb\n0.630101 0.621115 0.505351 Li\n0.869899 0.378885 0.005351 Li\n0.130101 0.878885 0.494649 Li\n0.369899 0.121115 0.994649 Li\n0.747856 0.250064 0.199505 V\n0.752144 0.749936 0.699505 V\n0.247856 0.249936 0.800495 V\n0.252144 0.750064 0.300495 V\n0.518027 0.473908 0.349437 P\n0.580965 0.487955 0.827510 P\n0.919035 0.512045 0.327510 P\n0.981973 0.526092 0.849437 P\n0.018027 0.026092 0.650563 P\n0.080965 0.012045 0.172490 P\n0.419035 0.987955 0.672490 P\n0.481973 0.973908 0.150563 P\n0.512222 0.847397 0.688825 O\n0.525491 0.571781 0.922756 O\n0.526304 0.961566 0.033553 O\n0.561567 0.331604 0.300870 O\n0.591156 0.566858 0.722758 O\n0.619945 0.053615 0.216608 O\n0.674034 0.288344 0.067587 O\n0.704731 0.569217 0.348089 O\n0.795269 0.430783 0.848089 O\n0.825966 0.711656 0.567587 O\n0.880055 0.946385 0.716608 O\n0.908844 0.433142 0.222758 O\n0.938433 0.668396 0.800870 O\n0.973696 0.038434 0.533553 O\n0.974509 0.428219 0.422756 O\n0.987778 0.152603 0.188825 O\n0.012222 0.652603 0.311175 O\n0.025491 0.928219 0.077244 O\n0.026304 0.538434 0.966447 O\n0.061567 0.168396 0.699130 O\n0.091156 0.933142 0.277242 O\n0.119945 0.446385 0.783392 O\n0.174034 0.211656 0.932413 O\n0.204731 0.930783 0.651911 O\n0.295269 0.069217 0.151911 O\n0.325966 0.788344 0.432413 O\n0.380055 0.553615 0.283392 O\n0.408844 0.066858 0.777242 O\n0.438433 0.831604 0.199130 O\n0.473696 0.461566 0.466447 O\n0.474509 0.071781 0.577244 O\n0.487778 0.347397 0.811175 O\n",
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],
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"formula_full": "Rb8 Li4 V4 P8 O32",
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"energy": -397.43911995,
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"updated_at": "2021-11-28T01:37:39.223000Z",
"spacegroup": 19
},
{
"id": "mp-673402",
"created_at": "2022-09-04T14:46:28.708536Z",
"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.865687 4.849211\n3.549632 0.000000 4.849211\n3.549632 3.865687 0.000000\nGa H O\n4 4 8\ndirect\n0.302890 0.693648 0.316249 Ga\n0.922432 0.073294 0.914067 Ga\n0.173554 0.336668 0.161614 Ga\n0.573524 0.930329 0.557146 Ga\n0.759124 0.320307 0.432987 H\n0.916904 0.496426 0.759019 H\n0.421253 0.492349 0.768370 H\n0.753170 0.822473 0.937935 H\n0.252987 0.011405 0.988311 O\n0.983755 0.741495 0.254060 O\n0.235748 0.004725 0.495088 O\n0.490949 0.271508 0.230377 O\n0.751247 0.487391 0.260517 O\n0.763267 0.509058 0.734033 O\n0.273409 0.500614 0.748188 O\n0.751255 0.985304 0.759354 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-H-O",
"density": 5.127364388458662,
"density_atomic": 0.1202289038628154,
"volume": 133.0794799414994,
"volume_molar": 5.008896002970662,
"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -91.37928849,
"energy_per_atom": -5.711205530625,
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"updated_at": "2021-11-28T01:37:40.319000Z",
"spacegroup": 1
},
{
"id": "mp-1027472",
"created_at": "2022-09-04T14:46:15.329183Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n1.610288 -2.789100 0.000000\n1.610288 2.789100 0.000000\n0.000000 0.000000 36.362684\nMo W Se S\n3 1 2 6\ndirect\n0.000000 0.000000 0.093915 Mo\n0.333333 0.666667 0.281804 Mo\n0.333333 0.666667 0.657537 Mo\n0.000000 0.000000 0.469668 W\n0.000000 0.000000 0.328826 Se\n0.000000 0.000000 0.234739 Se\n0.000000 0.000000 0.700343 S\n0.333333 0.666667 0.051115 S\n0.333333 0.666667 0.426737 S\n0.333333 0.666667 0.136709 S\n0.333333 0.666667 0.512612 S\n0.000000 0.000000 0.614742 S\n",
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],
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"density": 4.178799122308275,
"density_atomic": 0.03673902920690754,
"volume": 326.628118898248,
"volume_molar": 16.39167090149388,
"formula_full": "Mo3 W1 Se2 S6",
"formula_reduced": "Mo3W(SeS3)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.81997084,
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"updated_at": "2021-11-28T01:37:26.504000Z",
"spacegroup": 156
},
{
"id": "mp-554134",
"created_at": "2022-09-04T14:46:26.908896Z",
"structure_string": "Sn2 S2\n1.0\n2.912465 -2.943034 0.000000\n2.912465 2.943034 0.000000\n0.000000 0.000000 22.774007\nSn S\n2 2\ndirect\n0.249000 0.251000 0.435555 Sn\n0.749000 0.751000 0.564445 Sn\n0.785000 0.715000 0.451460 S\n0.285000 0.215000 0.548540 S\n",
"nsites": 4,
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],
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"density": 1.2825756497389547,
"density_atomic": 0.010245532881108462,
"volume": 390.41405131552716,
"volume_molar": 58.77820929259919,
"formula_full": "Sn2 S2",
"formula_reduced": "SnS",
"formula_anonymous": "AB",
"energy": -18.85613809,
"energy_per_atom": -4.7140345225,
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"updated_at": "2021-11-28T01:37:31.901000Z",
"spacegroup": 39
},
{
"id": "mp-1043525",
"created_at": "2022-09-04T14:46:26.970450Z",
"structure_string": "Mg4 Mn4 Si16 O40\n1.0\n7.392686 0.000000 0.000000\n0.000000 7.392686 0.000000\n0.000000 0.000000 14.880247\nMg Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.562997 Mn\n0.000000 0.500000 0.937003 Mn\n0.000000 0.500000 0.437003 Mn\n0.500000 0.000000 0.062997 Mn\n0.158000 0.240519 0.645057 Si\n0.842000 0.759481 0.645057 Si\n0.240519 0.158000 0.854943 Si\n0.740519 0.342000 0.645057 Si\n0.259481 0.658000 0.645057 Si\n0.342000 0.740519 0.854943 Si\n0.658000 0.259481 0.854943 Si\n0.759481 0.842000 0.854943 Si\n0.342000 0.259481 0.354943 Si\n0.658000 0.740519 0.354943 Si\n0.259481 0.342000 0.145057 Si\n0.759481 0.158000 0.354943 Si\n0.240519 0.842000 0.354943 Si\n0.158000 0.759481 0.145057 Si\n0.842000 0.240519 0.145057 Si\n0.740519 0.658000 0.145057 Si\n0.225517 0.087360 0.575276 O\n0.774483 0.912640 0.575276 O\n0.087360 0.225517 0.924724 O\n0.587360 0.274483 0.575276 O\n0.412640 0.725517 0.575276 O\n0.274483 0.587360 0.924724 O\n0.725517 0.412640 0.924724 O\n0.912640 0.774483 0.924724 O\n0.274483 0.412640 0.424724 O\n0.725517 0.587360 0.424724 O\n0.412640 0.274483 0.075276 O\n0.912640 0.225517 0.424724 O\n0.087360 0.774483 0.424724 O\n0.225517 0.912640 0.075276 O\n0.774483 0.087360 0.075276 O\n0.255034 0.060448 0.374450 O\n0.587360 0.725517 0.075276 O\n0.755034 0.560448 0.625550 O\n0.439552 0.244966 0.874450 O\n0.939552 0.255034 0.625550 O\n0.060448 0.744966 0.625550 O\n0.255034 0.939552 0.874450 O\n0.744966 0.060448 0.874450 O\n0.560448 0.755034 0.874450 O\n0.692866 0.692866 0.250000 O\n0.807134 0.192866 0.250000 O\n0.192866 0.807134 0.250000 O\n0.307134 0.307134 0.250000 O\n0.807134 0.807134 0.750000 O\n0.692866 0.307134 0.750000 O\n0.307134 0.692866 0.750000 O\n0.192866 0.192866 0.750000 O\n0.939552 0.744966 0.125550 O\n0.755034 0.439552 0.125550 O\n0.244966 0.560448 0.125550 O\n0.439552 0.755034 0.374450 O\n0.560448 0.244966 0.374450 O\n0.060448 0.255034 0.125550 O\n0.744966 0.939552 0.374450 O\n0.244966 0.439552 0.625550 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 2.8715567947176592,
"density_atomic": 0.07869829317774152,
"volume": 813.2323766597434,
"volume_molar": 7.652187254428615,
"formula_full": "Mg4 Mn4 Si16 O40",
"formula_reduced": "MgMn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -522.42642923,
"energy_per_atom": -8.16291295671875,
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"updated_at": "2021-11-28T01:37:40.111000Z",
"spacegroup": 130
},
{
"id": "mp-1029334",
"created_at": "2022-09-04T14:46:24.133604Z",
"structure_string": "Zn4 Sb2 N6\n1.0\n2.912242 -5.053209 0.000000\n2.912242 5.053209 0.000000\n0.000000 0.000000 5.467266\nZn Sb N\n4 2 6\ndirect\n0.490337 0.834636 0.973205 Zn\n0.834636 0.490337 0.973205 Zn\n0.509663 0.165364 0.473205 Zn\n0.165364 0.509663 0.473205 Zn\n0.821957 0.821957 0.461588 Sb\n0.178043 0.178043 0.961588 Sb\n0.502681 0.832554 0.348296 N\n0.832554 0.502681 0.348296 N\n0.497319 0.167446 0.848296 N\n0.167446 0.497319 0.848296 N\n0.841804 0.841804 0.839791 N\n0.158196 0.158196 0.339791 N\n",
"nsites": 12,
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],
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"volume": 160.91440427747764,
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"formula_full": "Zn4 Sb2 N6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 36
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{
"id": "mp-1097551",
"created_at": "2022-09-04T14:46:22.715328Z",
"structure_string": "La2 Be1 Ge1\n1.0\n-5.406773 5.990641 8.477865\n5.406773 -5.990641 8.477865\n5.406773 5.990641 -8.477865\nLa Be Ge\n2 1 1\ndirect\n0.000000 0.249432 0.249432 La\n0.000000 0.750568 0.750568 La\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n",
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"formula_full": "La2 Be1 Ge1",
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"spacegroup": 71
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{
"id": "mp-12492",
"created_at": "2022-09-04T14:46:26.992816Z",
"structure_string": "Cs2 Lu2 Cd2 Te6\n1.0\n2.248419 -8.687541 0.000000\n2.248419 8.687541 0.000000\n0.000000 0.000000 11.785572\nCs Lu Cd Te\n2 2 2 6\ndirect\n0.249180 0.750820 0.250000 Cs\n0.750820 0.249180 0.750000 Cs\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.539047 0.460953 0.250000 Cd\n0.460953 0.539047 0.750000 Cd\n0.618363 0.381637 0.042338 Te\n0.381637 0.618363 0.957662 Te\n0.063833 0.936167 0.750000 Te\n0.936167 0.063833 0.250000 Te\n0.618363 0.381637 0.457662 Te\n0.381637 0.618363 0.542338 Te\n",
"nsites": 12,
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"Cd",
"Te"
],
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"volume": 460.42063009548536,
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"formula_full": "Cs2 Lu2 Cd2 Te6",
"formula_reduced": "CsLuCdTe3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:37:35.378000Z",
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{
"id": "mp-1204034",
"created_at": "2022-09-04T14:46:25.244292Z",
"structure_string": "Sb8 C16 S8 Cl24 O8\n1.0\n9.544082 0.000000 0.000000\n0.000000 7.645347 0.000000\n0.000000 0.172167 30.144797\nSb C S Cl O\n8 16 8 24 8\ndirect\n0.178287 0.031788 0.876221 Sb\n0.678287 0.968212 0.623779 Sb\n0.821713 0.968212 0.123779 Sb\n0.321713 0.031788 0.376221 Sb\n0.342249 0.531204 0.886864 Sb\n0.842249 0.468796 0.613136 Sb\n0.657751 0.468796 0.113136 Sb\n0.157751 0.531204 0.386864 Sb\n0.641921 0.827244 0.770645 C\n0.141921 0.172756 0.729355 C\n0.358079 0.172756 0.229355 C\n0.858079 0.827244 0.270645 C\n0.766852 0.812828 0.787058 C\n0.266852 0.187172 0.712942 C\n0.233148 0.187172 0.212942 C\n0.733148 0.812828 0.287058 C\n0.725887 0.299010 0.995193 C\n0.225887 0.700990 0.504807 C\n0.274113 0.700990 0.004807 C\n0.774113 0.299010 0.495193 C\n0.778956 0.212172 0.962449 C\n0.278956 0.787828 0.537551 C\n0.221044 0.787828 0.037551 C\n0.721044 0.212172 0.462449 C\n0.922579 0.892418 0.787219 S\n0.422579 0.107582 0.712781 S\n0.077421 0.107582 0.212781 S\n0.577421 0.892418 0.287219 S\n0.864798 0.223458 0.916906 S\n0.364798 0.776542 0.583094 S\n0.135202 0.776542 0.083094 S\n0.635202 0.223458 0.416906 S\n0.096906 0.300721 0.832747 Cl\n0.596906 0.699279 0.667253 Cl\n0.903094 0.699279 0.167253 Cl\n0.403094 0.300721 0.332747 Cl\n0.107447 0.785518 0.927072 Cl\n0.607447 0.214482 0.572928 Cl\n0.892553 0.214482 0.072928 Cl\n0.392553 0.785518 0.427072 Cl\n0.212422 0.207192 0.942459 Cl\n0.712422 0.792808 0.557541 Cl\n0.787578 0.792808 0.057541 Cl\n0.287578 0.207192 0.442459 Cl\n0.488063 0.308279 0.851491 Cl\n0.988063 0.691721 0.648509 Cl\n0.511937 0.691721 0.148509 Cl\n0.011937 0.308279 0.351491 Cl\n0.360487 0.752000 0.827353 Cl\n0.860487 0.248000 0.672647 Cl\n0.639513 0.248000 0.172647 Cl\n0.139513 0.752000 0.327353 Cl\n0.531022 0.648964 0.928247 Cl\n0.031022 0.351036 0.571753 Cl\n0.468978 0.351036 0.071753 Cl\n0.968978 0.648964 0.428247 Cl\n0.013004 0.829157 0.824144 O\n0.513004 0.170843 0.675856 O\n0.986996 0.170843 0.175856 O\n0.486996 0.829157 0.324144 O\n0.896176 0.050175 0.896269 O\n0.396176 0.949825 0.603731 O\n0.103824 0.949825 0.103731 O\n0.603824 0.050175 0.396269 O\n",
"nsites": 64,
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"elements": [
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],
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