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{
"id": "mp-559180",
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"structure_string": "Ba16 Cu8 B16 O48\n1.0\n8.315471 0.000000 0.000000\n0.000000 11.263865 0.000000\n0.000000 0.000000 14.160574\nBa Cu B O\n16 8 16 48\ndirect\n0.340536 0.981451 0.217437 Ba\n0.340536 0.518549 0.217437 Ba\n0.840536 0.981451 0.282563 Ba\n0.500000 0.000000 0.500000 Ba\n0.840536 0.518549 0.282563 Ba\n0.659464 0.481451 0.782563 Ba\n0.000000 0.000000 0.000000 Ba\n0.159464 0.018549 0.717437 Ba\n0.000000 0.500000 0.000000 Ba\n0.159464 0.481451 0.717437 Ba\n0.616307 0.750000 0.046170 Ba\n0.116307 0.750000 0.453830 Ba\n0.383693 0.250000 0.953830 Ba\n0.659464 0.018549 0.782563 Ba\n0.883693 0.250000 0.546170 Ba\n0.500000 0.500000 0.500000 Ba\n0.800037 0.250000 0.927056 Cu\n0.699963 0.750000 0.427056 Cu\n0.456732 0.750000 0.800926 Cu\n0.199963 0.750000 0.072944 Cu\n0.956732 0.750000 0.699074 Cu\n0.043268 0.250000 0.300926 Cu\n0.300037 0.250000 0.572944 Cu\n0.543268 0.250000 0.199074 Cu\n0.020192 0.750000 0.206426 B\n0.861647 0.570155 0.564658 B\n0.638353 0.070155 0.064658 B\n0.638353 0.429845 0.064658 B\n0.979808 0.250000 0.793574 B\n0.361647 0.929845 0.935342 B\n0.361647 0.570155 0.935342 B\n0.427785 0.750000 0.632316 B\n0.861647 0.929845 0.564658 B\n0.479808 0.250000 0.706426 B\n0.138353 0.070155 0.435342 B\n0.520192 0.750000 0.293574 B\n0.927785 0.750000 0.867684 B\n0.138353 0.429845 0.435342 B\n0.572215 0.250000 0.367684 B\n0.072215 0.250000 0.132316 B\n0.804190 0.608037 0.476404 O\n0.585234 0.250000 0.462815 O\n0.935041 0.645627 0.812187 O\n0.564959 0.145627 0.312187 O\n0.435172 0.750000 0.211482 O\n0.207144 0.973409 0.392578 O\n0.005807 0.371626 0.395393 O\n0.792856 0.473409 0.607422 O\n0.792856 0.026591 0.607422 O\n0.064959 0.354373 0.187813 O\n0.414766 0.750000 0.537185 O\n0.568371 0.645491 0.338914 O\n0.304190 0.891963 0.023596 O\n0.804190 0.891963 0.476404 O\n0.064828 0.250000 0.711482 O\n0.068371 0.645491 0.161086 O\n0.304190 0.608037 0.023596 O\n0.931629 0.145491 0.838914 O\n0.195810 0.108037 0.523596 O\n0.435041 0.854373 0.687813 O\n0.564959 0.354373 0.312187 O\n0.935172 0.750000 0.288518 O\n0.085234 0.250000 0.037185 O\n0.207144 0.526591 0.392578 O\n0.005807 0.128374 0.395393 O\n0.695810 0.391963 0.976404 O\n0.431629 0.354509 0.661086 O\n0.431629 0.145491 0.661086 O\n0.292856 0.473409 0.892578 O\n0.505807 0.371626 0.104607 O\n0.931629 0.354509 0.838914 O\n0.564828 0.250000 0.788518 O\n0.494193 0.628374 0.895393 O\n0.707144 0.526591 0.107422 O\n0.994193 0.628374 0.604607 O\n0.707144 0.973409 0.107422 O\n0.292856 0.026591 0.892578 O\n0.695810 0.108037 0.976404 O\n0.568371 0.854509 0.338914 O\n0.505807 0.128374 0.104607 O\n0.935041 0.854373 0.812187 O\n0.994193 0.871626 0.604607 O\n0.494193 0.871626 0.895393 O\n0.068371 0.854509 0.161086 O\n0.064959 0.145627 0.187813 O\n0.195810 0.391963 0.523596 O\n0.914766 0.750000 0.962815 O\n0.435041 0.645627 0.687813 O\n",
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"formula_full": "Ba16 Cu8 B16 O48",
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"spacegroup": 62
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{
"id": "mp-1099117",
"created_at": "2022-09-04T14:42:43.934098Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n3.710268 -5.627658 0.000000\n3.710268 5.627658 0.000000\n0.000000 0.000000 5.336769\nCa Ce Mg\n1 1 6\ndirect\n0.656857 0.343143 0.000000 Ca\n0.150337 0.849663 0.000000 Ce\n0.654390 0.825418 0.000000 Mg\n0.174582 0.345610 0.000000 Mg\n0.835360 0.674978 0.500000 Mg\n0.325022 0.164640 0.500000 Mg\n0.855932 0.144068 0.500000 Mg\n0.347524 0.652476 0.500000 Mg\n",
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"formula_full": "Ca1 Ce1 Mg6",
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{
"id": "mp-1332491",
"created_at": "2022-09-04T14:42:43.865835Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n7.054613 0.000000 0.000000\n-1.563185 9.481583 0.000000\n-1.584350 -5.067519 8.048115\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.324081 0.139380 0.841613 Li\n0.676018 0.639416 0.270199 Li\n0.673535 0.639828 0.766555 Li\n0.327278 0.138210 0.344255 Li\n0.730863 0.001316 0.605701 Mn\n0.269468 0.500867 0.641984 Mn\n0.272617 0.500929 0.142766 V\n0.727685 0.000786 0.106997 V\n0.478046 0.819344 0.889164 P\n0.087519 0.716614 0.249701 P\n0.088252 0.711301 0.749668 P\n0.517445 0.321466 0.539442 P\n0.482419 0.820769 0.390966 P\n0.913987 0.216613 0.285911 P\n0.910331 0.213419 0.785787 P\n0.522050 0.320225 0.039794 P\n0.515152 0.961197 0.925570 O\n0.390644 0.328640 0.638878 O\n0.084979 0.567292 0.417500 O\n0.090258 0.563520 0.918019 O\n0.246781 0.843991 0.777622 O\n0.750125 0.344447 0.626282 O\n0.908707 0.063850 0.765045 O\n0.607113 0.822076 0.787411 O\n0.495681 0.158627 0.545522 O\n0.482019 0.462452 0.862046 O\n0.482817 0.463870 0.362745 O\n0.148672 0.674416 0.138274 O\n0.149950 0.670709 0.636126 O\n0.112224 0.297227 0.787142 O\n0.112906 0.305894 0.278358 O\n0.887576 0.796575 0.665555 O\n0.888011 0.805708 0.164432 O\n0.846348 0.172623 0.937449 O\n0.856199 0.176167 0.440692 O\n0.521078 0.965438 0.424333 O\n0.503104 0.659155 0.547616 O\n0.492005 0.657073 0.047930 O\n0.396012 0.323836 0.140711 O\n0.250143 0.845584 0.280833 O\n0.752836 0.346982 0.124969 O\n0.914968 0.067474 0.266645 O\n0.604327 0.826414 0.282231 O\n0.507769 0.157124 0.045138 O\n",
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"elements": [
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"V",
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"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8850286798810005,
"density_atomic": 0.08173432071477249,
"volume": 538.3295488996158,
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"formula_full": "Li4 Mn2 V2 P8 O28",
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{
"id": "mp-1186897",
"created_at": "2022-09-04T14:42:43.868360Z",
"structure_string": "Rb1 Rh1 O3\n1.0\n4.042708 0.000000 0.000000\n0.000000 4.042708 0.000000\n0.000000 0.000000 4.042708\nRb Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"density": 5.940555901425838,
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"formula_full": "Rb1 Rh1 O3",
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{
"id": "mp-1097284",
"created_at": "2022-09-04T14:42:43.654889Z",
"structure_string": "Ag1 Sn1 Rh2\n1.0\n-5.117506 5.306156 7.699717\n5.117506 -5.306156 7.699717\n5.117506 5.306156 -7.699717\nAg Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Sn\n0.000000 0.261997 0.261997 Rh\n0.000000 0.738003 0.738003 Rh\n",
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{
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"structure_string": "Zr8 Mn16 P12\n1.0\n6.317636 -10.942466 0.000000\n6.317636 10.942466 0.000000\n0.000000 0.000000 3.584993\nZr Mn P\n8 16 12\ndirect\n0.000000 0.171650 0.500000 Zr\n0.828350 0.828350 0.500000 Zr\n0.171650 0.000000 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.544410 0.000000 Zr\n0.455590 0.455590 0.000000 Zr\n0.544410 0.000000 0.000000 Zr\n0.000000 0.716191 0.500000 Mn\n0.283809 0.283809 0.500000 Mn\n0.716191 0.000000 0.500000 Mn\n0.801613 0.174279 0.000000 Mn\n0.825721 0.627334 0.000000 Mn\n0.372666 0.198387 0.000000 Mn\n0.174279 0.801613 0.000000 Mn\n0.627334 0.825721 0.000000 Mn\n0.198387 0.372666 0.000000 Mn\n0.874504 0.342642 0.500000 Mn\n0.657358 0.531861 0.500000 Mn\n0.468139 0.125496 0.500000 Mn\n0.342642 0.874504 0.500000 Mn\n0.531861 0.657358 0.500000 Mn\n0.125496 0.468139 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.825967 0.000000 P\n0.174033 0.174033 0.000000 P\n0.825967 0.000000 0.000000 P\n0.679397 0.170463 0.500000 P\n0.829537 0.508934 0.500000 P\n0.491066 0.320603 0.500000 P\n0.170463 0.679397 0.500000 P\n0.508934 0.829537 0.500000 P\n0.320603 0.491066 0.500000 P\n0.000000 0.336594 0.000000 P\n0.663406 0.663406 0.000000 P\n0.336594 0.000000 0.000000 P\n",
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"formula_full": "Zr8 Mn16 P12",
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{
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{
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"created_at": "2022-09-04T14:42:43.655942Z",
"structure_string": "Mg4 Ti4 O8\n1.0\n2.885687 0.000000 0.000000\n1.440258 7.765161 0.000000\n1.406525 0.213866 8.283508\nMg Ti O\n4 4 8\ndirect\n0.839721 0.558937 0.245724 Mg\n0.160279 0.441063 0.754276 Mg\n0.594411 0.225793 0.075024 Mg\n0.405589 0.774207 0.924976 Mg\n0.057192 0.795938 0.590799 Ti\n0.650480 0.911824 0.280451 Ti\n0.349520 0.088176 0.719549 Ti\n0.942808 0.204062 0.409201 Ti\n0.331217 0.280223 0.562985 O\n0.882644 0.919386 0.824426 O\n0.117356 0.080614 0.175574 O\n0.668783 0.719777 0.437015 O\n0.576857 0.627422 0.732236 O\n0.291534 0.740774 0.160081 O\n0.423143 0.372578 0.267764 O\n0.708466 0.259226 0.839919 O\n",
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"formula_full": "Mg4 Ti4 O8",
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{
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"structure_string": "Sm4 Cl8\n1.0\n3.532258 0.000000 0.000000\n0.000000 8.635560 0.000000\n0.000000 0.000000 10.275591\nSm Cl\n4 8\ndirect\n0.750000 0.618108 0.324239 Sm\n0.250000 0.381892 0.675761 Sm\n0.750000 0.881892 0.824239 Sm\n0.250000 0.118108 0.175761 Sm\n0.750000 0.330013 0.456917 Cl\n0.250000 0.669987 0.543083 Cl\n0.750000 0.169987 0.956917 Cl\n0.250000 0.830013 0.043083 Cl\n0.250000 0.443888 0.163911 Cl\n0.750000 0.556112 0.836089 Cl\n0.250000 0.056112 0.663911 Cl\n0.750000 0.943888 0.336089 Cl\n",
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{
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"structure_string": "Er8 Fe56 C4\n1.0\n8.709630 0.000000 0.000000\n0.000000 8.709630 0.000000\n0.000000 0.000000 11.662379\nEr Fe C\n8 56 4\ndirect\n0.856078 0.143922 0.000000 Er\n0.143922 0.856078 0.000000 Er\n0.643922 0.643922 0.500000 Er\n0.758680 0.241320 0.500000 Er\n0.258680 0.258680 0.000000 Er\n0.241320 0.758680 0.500000 Er\n0.356078 0.356078 0.500000 Er\n0.741320 0.741320 0.000000 Er\n0.725290 0.935895 0.620120 Fe\n0.035729 0.357622 0.174985 Fe\n0.035729 0.357622 0.825015 Fe\n0.535729 0.142378 0.325015 Fe\n0.357622 0.035729 0.174985 Fe\n0.435895 0.774710 0.120120 Fe\n0.642378 0.964271 0.174985 Fe\n0.500000 0.500000 0.891894 Fe\n0.774710 0.435895 0.120120 Fe\n0.274710 0.064105 0.379880 Fe\n0.096922 0.096922 0.202913 Fe\n0.857622 0.464271 0.674985 Fe\n0.935895 0.725290 0.620120 Fe\n0.815704 0.184296 0.254680 Fe\n0.964271 0.642378 0.825015 Fe\n0.225290 0.564105 0.879880 Fe\n0.564105 0.225290 0.879880 Fe\n0.142378 0.535729 0.325015 Fe\n0.184296 0.815704 0.254680 Fe\n0.315704 0.315704 0.754680 Fe\n0.684296 0.684296 0.245320 Fe\n0.357622 0.035729 0.825015 Fe\n0.315704 0.315704 0.245320 Fe\n0.903078 0.903078 0.202913 Fe\n0.064105 0.274710 0.379880 Fe\n0.725290 0.935895 0.379880 Fe\n0.857622 0.464271 0.325015 Fe\n0.642378 0.964271 0.825015 Fe\n0.464271 0.857622 0.325015 Fe\n0.596922 0.403078 0.702913 Fe\n0.903078 0.903078 0.797087 Fe\n0.000000 0.500000 0.500000 Fe\n0.274710 0.064105 0.620120 Fe\n0.142378 0.535729 0.674985 Fe\n0.464271 0.857622 0.674985 Fe\n0.500000 0.500000 0.108106 Fe\n0.935895 0.725290 0.379880 Fe\n0.535729 0.142378 0.674985 Fe\n0.435895 0.774710 0.879880 Fe\n0.964271 0.642378 0.174985 Fe\n0.815704 0.184296 0.745320 Fe\n0.225290 0.564105 0.120120 Fe\n0.596922 0.403078 0.297087 Fe\n0.064105 0.274710 0.620120 Fe\n0.684296 0.684296 0.754680 Fe\n0.564105 0.225290 0.120120 Fe\n0.000000 0.000000 0.608106 Fe\n0.184296 0.815704 0.745320 Fe\n0.096922 0.096922 0.797087 Fe\n0.774710 0.435895 0.879880 Fe\n0.000000 0.500000 0.000000 Fe\n0.403078 0.596922 0.702913 Fe\n0.000000 0.000000 0.391894 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.403078 0.596922 0.297087 Fe\n0.127579 0.127579 0.500000 C\n0.872421 0.872421 0.500000 C\n0.627579 0.372421 0.000000 C\n0.372421 0.627579 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Er",
"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.471683223073976,
"density_atomic": 0.07686388828649204,
"volume": 884.6807195928733,
"volume_molar": 7.834811501538783,
"formula_full": "Er8 Fe56 C4",
"formula_reduced": "Er2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -553.2471287,
"energy_per_atom": -8.135987186764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.2471287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.8906543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.687000Z",
"spacegroup": 136
},
{
"id": "mp-1096591",
"created_at": "2022-09-04T14:42:43.738772Z",
"structure_string": "Mg1 Nb1 Co2\n1.0\n-8.187267 0.000000 -4.726921\n-8.106708 0.121824 4.587389\n-5.488753 7.526519 0.052958\nMg Nb Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.714463 0.000000 0.000000 Co\n0.285537 0.000000 0.000000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Co"
],
"chemical_system": "Co-Mg-Nb",
"density": 0.6873874209518955,
"density_atomic": 0.007043700996578667,
"volume": 567.8832764114942,
"volume_molar": 85.49682564500014,
"formula_full": "Mg1 Nb1 Co2",
"formula_reduced": "MgNbCo2",
"formula_anonymous": "ABC2",
"energy": -15.0551593,
"energy_per_atom": -3.763789825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.0551593,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0287144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.416000Z",
"spacegroup": 71
},
{
"id": "mp-1174964",
"created_at": "2022-09-04T14:42:44.246774Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.023235 0.000000 0.000000\n0.933863 5.106519 0.000000\n0.715737 2.318406 8.377948\nLi Mn Co O\n7 2 3 12\ndirect\n0.250168 0.416553 0.087075 Li\n0.751519 0.587303 0.908686 Li\n0.255906 0.754735 0.735753 Li\n0.254337 0.079118 0.426465 Li\n0.741424 0.246066 0.266396 Li\n0.745961 0.918243 0.579583 Li\n0.508423 0.504750 0.497726 Li\n0.996987 0.993616 0.998461 Mn\n0.499564 0.830253 0.171219 Mn\n0.498052 0.173850 0.818763 Co\n0.994810 0.332912 0.664144 Co\n0.012496 0.661519 0.353728 Co\n0.137031 0.029815 0.193531 O\n0.630462 0.171620 0.037086 O\n0.109889 0.334887 0.876668 O\n0.115867 0.715759 0.534959 O\n0.622460 0.880009 0.357350 O\n0.642546 0.512919 0.711145 O\n0.358057 0.804794 0.968210 O\n0.874217 0.953085 0.806497 O\n0.360531 0.135592 0.636452 O\n0.380216 0.498393 0.278421 O\n0.865138 0.658750 0.126109 O\n0.893939 0.305459 0.465572 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.074028726372935,
"density_atomic": 0.11167735849789281,
"volume": 214.90479648525036,
"volume_molar": 5.392445560138878,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.32721331,
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"total_magnetization": 17.9989278,
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"updated_at": "2021-11-28T01:35:57.977000Z",
"spacegroup": 1
}
]
}