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{
"id": "mp-7640",
"created_at": "2022-09-04T14:40:53.030055Z",
"structure_string": "Sc4 Si4 O14\n1.0\n0.000000 4.686320 4.686320\n4.686320 0.000000 4.686320\n4.686320 4.686320 0.000000\nSc Si O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Sc\n0.625000 0.125000 0.625000 Sc\n0.125000 0.625000 0.625000 Sc\n0.625000 0.625000 0.625000 Sc\n0.125000 0.125000 0.625000 Si\n0.125000 0.625000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.125000 0.125000 Si\n0.449315 0.050685 0.449315 O\n0.199315 0.800685 0.199315 O\n0.449315 0.449315 0.050685 O\n0.050685 0.449315 0.449315 O\n0.449315 0.050685 0.050685 O\n0.050685 0.050685 0.449315 O\n0.800685 0.800685 0.199315 O\n0.199315 0.199315 0.800685 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.050685 0.449315 0.050685 O\n0.800685 0.199315 0.199315 O\n0.199315 0.800685 0.800685 O\n0.800685 0.199315 0.800685 O\n",
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"formula_full": "Sc4 Si4 O14",
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{
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"structure_string": "Ca1 Fe1 F6\n1.0\n5.048888 -2.803504 0.000000\n5.048888 2.803504 0.000000\n3.492182 0.000000 4.599518\nCa Fe F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Fe\n0.683726 0.866736 0.222872 F\n0.866736 0.222872 0.683726 F\n0.777128 0.316274 0.133264 F\n0.133264 0.777128 0.316274 F\n0.316274 0.133264 0.777128 F\n0.222872 0.683726 0.866736 F\n",
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"volume": 130.20846985977218,
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"formula_full": "Ca1 Fe1 F6",
"formula_reduced": "CaFeF6",
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"updated_at": "2021-11-28T01:35:11.049000Z",
"spacegroup": 148
},
{
"id": "mp-1205715",
"created_at": "2022-09-04T14:40:53.048668Z",
"structure_string": "Ce1 Co5 H4\n1.0\n2.645260 -4.406101 0.000000\n2.645260 4.406101 0.000000\n0.000000 0.000000 4.041839\nCe Co H\n1 5 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.865651 0.134349 0.500000 Co\n0.134349 0.865651 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.635476 0.364524 0.000000 H\n0.364524 0.635476 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 10,
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"elements": [
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"Co",
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],
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"density": 7.7338811063536435,
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"volume": 94.21755259846637,
"volume_molar": 5.673913638106683,
"formula_full": "Ce1 Co5 H4",
"formula_reduced": "CeCo5H4",
"formula_anonymous": "AB4C5",
"energy": -57.20572953,
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"updated_at": "2021-11-28T01:35:22.189000Z",
"spacegroup": 65
},
{
"id": "mp-1022931",
"created_at": "2022-09-04T14:40:53.057815Z",
"structure_string": "Mg12 Mn2 Sb2\n1.0\n5.157919 0.000000 0.000000\n0.000000 6.203030 0.000000\n0.000000 0.000000 10.788137\nMg Mn Sb\n12 2 2\ndirect\n0.000000 0.748748 0.916266 Mg\n0.000000 0.251252 0.916266 Mg\n0.500000 0.258179 0.583612 Mg\n0.500000 0.741821 0.583612 Mg\n0.500000 0.500000 0.829830 Mg\n0.500000 0.000000 0.835434 Mg\n0.000000 0.248748 0.416266 Mg\n0.000000 0.751252 0.416266 Mg\n0.500000 0.758179 0.083612 Mg\n0.500000 0.241821 0.083612 Mg\n0.500000 0.000000 0.329830 Mg\n0.500000 0.500000 0.335434 Mg\n0.000000 0.500000 0.667289 Mn\n0.000000 0.000000 0.167289 Mn\n0.000000 0.000000 0.667686 Sb\n0.000000 0.500000 0.167686 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Mg-Mn-Sb",
"density": 3.1032854486062744,
"density_atomic": 0.046354844699288224,
"volume": 345.1634905433235,
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"formula_full": "Mg12 Mn2 Sb2",
"formula_reduced": "Mg6MnSb",
"formula_anonymous": "ABC6",
"energy": -45.52291639,
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"updated_at": "2021-11-28T01:35:13.467000Z",
"spacegroup": 38
},
{
"id": "mp-1216741",
"created_at": "2022-09-04T14:40:53.113373Z",
"structure_string": "Tl2 Fe3 Se4\n1.0\n-3.898523 3.898523 0.000000\n-3.907989 -3.907989 0.000000\n-1.949262 1.949262 6.928925\nTl Fe Se\n2 3 4\ndirect\n0.500000 0.493463 0.000000 Tl\n0.000000 0.006537 0.000000 Tl\n0.500000 0.250000 0.500000 Fe\n0.500000 0.750000 0.500000 Fe\n0.000000 0.250000 0.500000 Fe\n0.349164 0.999636 0.303542 Se\n0.847294 0.500364 0.303542 Se\n0.152706 0.500364 0.696458 Se\n0.650836 0.999636 0.696458 Se\n",
"nsites": 9,
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"elements": [
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"Fe",
"Se"
],
"chemical_system": "Fe-Se-Tl",
"density": 7.016711149085676,
"density_atomic": 0.04262782948804555,
"volume": 211.12968002567288,
"volume_molar": 14.127251685870695,
"formula_full": "Tl2 Fe3 Se4",
"formula_reduced": "Tl2Fe3Se4",
"formula_anonymous": "A2B3C4",
"energy": -47.77508665,
"energy_per_atom": -5.308342961111111,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.149000Z",
"spacegroup": 21
},
{
"id": "mp-1179864",
"created_at": "2022-09-04T14:40:53.134373Z",
"structure_string": "Na1 Mn1 Cu3 Se4\n1.0\n5.869496 0.000000 0.000000\n0.000000 5.869496 0.000000\n0.000000 0.000000 5.869496\nNa Mn Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.231028 0.231028 0.231028 Se\n0.768972 0.768972 0.231028 Se\n0.231028 0.768972 0.768972 Se\n0.768972 0.231028 0.768972 Se\n",
"nsites": 9,
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"Mn",
"Cu",
"Se"
],
"chemical_system": "Cu-Mn-Na-Se",
"density": 4.799115393926595,
"density_atomic": 0.044508204669682534,
"volume": 202.20990864029372,
"volume_molar": 13.530405921095433,
"formula_full": "Na1 Mn1 Cu3 Se4",
"formula_reduced": "NaMnCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -42.11911024,
"energy_per_atom": -4.679901137777778,
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"updated_at": "2021-11-28T01:34:59.068000Z",
"spacegroup": 215
},
{
"id": "mp-1183567",
"created_at": "2022-09-04T14:40:53.143914Z",
"structure_string": "Ca1 Pm1 Mg2\n1.0\n0.000000 3.914170 3.914170\n3.914170 0.000000 3.914170\n3.914170 3.914170 0.000000\nCa Pm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Pm",
"Mg"
],
"chemical_system": "Ca-Mg-Pm",
"density": 3.2354631778363645,
"density_atomic": 0.03335115998675311,
"volume": 119.93585835061742,
"volume_molar": 18.056765528970992,
"formula_full": "Ca1 Pm1 Mg2",
"formula_reduced": "CaPmMg2",
"formula_anonymous": "ABC2",
"energy": -10.33844836,
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"updated_at": "2021-11-28T01:34:59.413000Z",
"spacegroup": 225
},
{
"id": "mp-1220359",
"created_at": "2022-09-04T14:40:53.191961Z",
"structure_string": "Nd10 S18\n1.0\n2.763202 11.815353 0.000000\n-2.763202 11.815353 0.000000\n0.000000 1.433609 9.825383\nNd S\n10 18\ndirect\n0.555296 0.459489 0.264767 Nd\n0.350091 0.251212 0.651953 Nd\n0.155818 0.053958 0.071649 Nd\n0.943795 0.866973 0.458669 Nd\n0.767775 0.639366 0.867921 Nd\n0.133027 0.056205 0.541331 Nd\n0.946042 0.844182 0.928351 Nd\n0.748788 0.649909 0.348047 Nd\n0.540511 0.444704 0.735233 Nd\n0.360634 0.232225 0.132079 Nd\n0.025307 0.927364 0.678904 S\n0.423705 0.326471 0.874670 S\n0.618521 0.534088 0.486881 S\n0.842503 0.716614 0.077797 S\n0.225869 0.129362 0.285972 S\n0.465912 0.381479 0.513119 S\n0.870638 0.774131 0.714028 S\n0.072636 0.974693 0.321096 S\n0.283386 0.157497 0.922203 S\n0.673529 0.576295 0.125330 S\n0.299871 0.700129 0.000000 S\n0.711300 0.114181 0.173462 S\n0.885819 0.288700 0.826538 S\n0.113531 0.509149 0.375821 S\n0.490851 0.886469 0.624179 S\n0.992807 0.396595 0.611830 S\n0.798632 0.201368 0.000000 S\n0.603405 0.007193 0.388170 S\n",
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"volume": 641.5622768686059,
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"formula_full": "Nd10 S18",
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"spacegroup": 5
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{
"id": "mp-1197778",
"created_at": "2022-09-04T14:40:53.201252Z",
"structure_string": "Nd4 H24 C14 N4 O34\n1.0\n8.870621 0.012901 0.466786\n1.469970 9.236847 2.732385\n-0.002187 0.008739 10.333616\nNd H C N O\n4 24 14 4 34\ndirect\n0.200279 0.811643 0.815589 Nd\n0.799721 0.188357 0.184411 Nd\n0.648374 0.594301 0.588463 Nd\n0.351626 0.405699 0.411537 Nd\n0.866558 0.822518 0.695594 H\n0.133442 0.177482 0.304406 H\n0.852903 0.828467 0.847083 H\n0.147097 0.171533 0.152917 H\n0.646312 0.048742 0.950453 H\n0.353688 0.951258 0.049547 H\n0.572807 0.959869 0.872654 H\n0.427193 0.040131 0.127346 H\n0.315485 0.827636 0.347386 H\n0.684515 0.172364 0.652614 H\n0.165754 0.875673 0.440923 H\n0.834246 0.124327 0.559077 H\n0.159425 0.944208 0.274938 H\n0.840575 0.055792 0.725062 H\n0.149893 0.763536 0.342325 H\n0.850107 0.236464 0.657675 H\n0.622516 0.680030 0.195860 H\n0.377484 0.319970 0.804140 H\n0.762455 0.608650 0.106069 H\n0.237545 0.391350 0.893931 H\n0.804229 0.698151 0.217305 H\n0.195771 0.301849 0.782695 H\n0.709284 0.792453 0.071424 H\n0.290716 0.207547 0.928576 H\n0.735501 0.923059 0.457752 C\n0.264499 0.076941 0.542248 C\n0.614990 0.916546 0.356040 C\n0.385010 0.083454 0.643960 C\n0.718917 0.470861 0.917424 C\n0.281083 0.529139 0.082576 C\n0.642537 0.349806 0.888225 C\n0.357463 0.650194 0.111775 C\n0.983163 0.929329 0.052132 C\n0.016837 0.070671 0.947868 C\n0.990932 0.564097 0.435405 C\n0.009068 0.435903 0.564595 C\n0.316909 0.638794 0.635742 C\n0.683091 0.361206 0.364258 C\n0.197399 0.851848 0.350622 N\n0.802601 0.148152 0.649378 N\n0.726152 0.694842 0.147501 N\n0.273848 0.305158 0.852499 N\n0.814177 0.024276 0.422674 O\n0.185823 0.975724 0.577326 O\n0.743215 0.826884 0.571029 O\n0.256785 0.173116 0.428971 O\n0.540959 0.810980 0.392021 O\n0.459041 0.189020 0.607979 O\n0.599333 0.017314 0.246818 O\n0.400667 0.982686 0.753182 O\n0.764768 0.447344 0.037676 O\n0.235232 0.552656 0.962324 O\n0.725865 0.582794 0.821277 O\n0.274135 0.417206 0.178723 O\n0.588373 0.374969 0.771363 O\n0.411627 0.625031 0.228637 O\n0.636153 0.235139 0.983647 O\n0.363847 0.764861 0.016353 O\n0.033513 0.811023 0.025484 O\n0.966487 0.188977 0.974516 O\n0.907014 0.944113 0.156222 O\n0.092986 0.055887 0.843778 O\n0.860355 0.639876 0.411603 O\n0.139645 0.360124 0.588397 O\n0.109802 0.584417 0.363025 O\n0.890198 0.415583 0.636975 O\n0.174062 0.661747 0.659051 O\n0.825938 0.338253 0.340949 O\n0.411359 0.692273 0.695254 O\n0.588641 0.307727 0.304746 O\n0.379373 0.565325 0.553285 O\n0.620627 0.434675 0.446715 O\n0.921437 0.841966 0.769015 O\n0.078563 0.158034 0.230985 O\n0.662915 0.955994 0.926575 O\n0.337085 0.044006 0.073425 O\n",
"nsites": 80,
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"density": 2.68672755726591,
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"volume": 846.30860591086,
"volume_molar": 6.3707369389932085,
"formula_full": "Nd4 H24 C14 N4 O34",
"formula_reduced": "Nd2H12C7N2O17",
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"energy": -563.2704220200001,
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"spacegroup": 2
},
{
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