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{
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"results": [
{
"id": "mp-1080246",
"created_at": "2022-09-04T14:39:08.552215Z",
"structure_string": "Mn12 H2 O24\n1.0\n2.963993 4.663095 0.000000\n-2.963993 4.663095 0.000000\n0.000000 0.569292 13.901040\nMn H O\n12 2 24\ndirect\n0.747252 0.498520 0.502470 Mn\n0.252820 0.998873 0.500671 Mn\n0.482204 0.232571 0.155243 Mn\n0.989331 0.738613 0.158845 Mn\n0.518087 0.257184 0.845236 Mn\n0.008170 0.768799 0.845225 Mn\n0.498520 0.747252 0.002470 Mn\n0.998873 0.252820 0.000671 Mn\n0.738613 0.989331 0.658845 Mn\n0.232571 0.482204 0.655243 Mn\n0.768799 0.008170 0.345225 Mn\n0.257184 0.518087 0.345236 Mn\n0.711839 0.472638 0.257928 H\n0.472638 0.711839 0.757928 H\n0.668759 0.413937 0.933133 O\n0.164315 0.918328 0.933818 O\n0.330333 0.082446 0.070132 O\n0.834205 0.583569 0.069574 O\n0.413937 0.668759 0.433133 O\n0.918328 0.164315 0.433818 O\n0.583569 0.834205 0.569574 O\n0.082446 0.330333 0.570132 O\n0.164962 0.414516 0.904607 O\n0.661156 0.911039 0.903740 O\n0.334965 0.580331 0.097753 O\n0.834877 0.089580 0.096846 O\n0.414516 0.164962 0.404607 O\n0.911039 0.661156 0.403740 O\n0.580331 0.334965 0.597753 O\n0.089580 0.834877 0.596846 O\n0.363374 0.611281 0.768954 O\n0.855835 0.106713 0.772456 O\n0.142824 0.396731 0.231505 O\n0.648105 0.892071 0.231822 O\n0.611281 0.363374 0.268954 O\n0.106713 0.855835 0.272456 O\n0.396731 0.142824 0.731505 O\n0.892071 0.648105 0.731822 O\n",
"nsites": 38,
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"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.516935408897384,
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"volume": 384.2631385580647,
"volume_molar": 6.089701866515919,
"formula_full": "Mn12 H2 O24",
"formula_reduced": "Mn6HO12",
"formula_anonymous": "AB6C12",
"energy": -302.82498451000004,
"energy_per_atom": -7.969078539736843,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.161000Z",
"spacegroup": 9
},
{
"id": "mp-1226315",
"created_at": "2022-09-04T14:39:08.586145Z",
"structure_string": "Cr4 Fe1 Cu1 Se8\n1.0\n0.000000 5.242158 5.242158\n5.242158 0.000000 5.242158\n5.242158 5.242158 0.000000\nCr Fe Cu Se\n4 1 1 8\ndirect\n0.630096 0.123301 0.123301 Cr\n0.123301 0.630096 0.123301 Cr\n0.123301 0.123301 0.630096 Cr\n0.123301 0.123301 0.123301 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.350928 0.883024 0.883024 Se\n0.883024 0.350928 0.883024 Se\n0.883024 0.883024 0.350928 Se\n0.883024 0.883024 0.883024 Se\n0.897138 0.367621 0.367621 Se\n0.367621 0.897138 0.367621 Se\n0.367621 0.367621 0.897138 Se\n0.367621 0.367621 0.367621 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Fe-Se",
"density": 5.52754742139305,
"density_atomic": 0.048592329595339843,
"volume": 288.1113154398476,
"volume_molar": 12.393192115196596,
"formula_full": "Cr4 Fe1 Cu1 Se8",
"formula_reduced": "Cr4FeCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -89.07580978,
"energy_per_atom": -6.362557841428571,
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"energy_uncorrected": -85.29980978,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.9144942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.613000Z",
"spacegroup": 216
},
{
"id": "mp-761404",
"created_at": "2022-09-04T14:39:08.586130Z",
"structure_string": "Co10 Cu2 O16\n1.0\n0.000070 4.081621 4.076719\n8.210162 -4.145448 4.141480\n4.076692 0.003757 -4.079740\nCo Cu O\n10 2 16\ndirect\n0.501583 0.499424 0.001712 Co\n0.001140 0.998935 0.998342 Co\n0.624744 0.128182 0.250836 Co\n0.126762 0.628113 0.249926 Co\n0.560753 0.813204 0.123142 Co\n0.064008 0.312394 0.125609 Co\n0.059508 0.812875 0.622792 Co\n0.564268 0.312196 0.626342 Co\n0.064596 0.311829 0.626441 Co\n0.560385 0.813217 0.623241 Co\n0.813796 0.562493 0.625952 Cu\n0.311952 0.062412 0.625880 Cu\n0.691875 0.919150 0.386099 O\n0.195324 0.418545 0.388428 O\n0.428386 0.707830 0.859419 O\n0.931427 0.205955 0.863346 O\n0.915829 0.700261 0.378785 O\n0.420760 0.198073 0.382853 O\n0.203098 0.925357 0.410418 O\n0.708918 0.423433 0.415097 O\n0.204070 0.924023 0.869225 O\n0.708664 0.423755 0.870745 O\n0.660879 0.925801 0.867522 O\n0.163274 0.424105 0.869749 O\n0.965138 0.199561 0.382266 O\n0.461922 0.698401 0.380888 O\n0.420643 0.199824 0.838774 O\n0.916298 0.700652 0.836171 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 5.879240768793934,
"density_atomic": 0.10194802591586674,
"volume": 274.64975165980337,
"volume_molar": 5.907069514979928,
"formula_full": "Co10 Cu2 O16",
"formula_reduced": "Co5CuO8",
"formula_anonymous": "AB5C8",
"energy": -193.88201317,
"energy_per_atom": -6.924357613214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.51001317,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.156000Z",
"spacegroup": 166
},
{
"id": "mp-1196302",
"created_at": "2022-09-04T14:39:08.646243Z",
"structure_string": "Mn4 Te16 H72 N24\n1.0\n18.655937 0.000000 0.000000\n0.000000 9.075539 0.000000\n0.000000 7.798688 10.005671\nMn Te H N\n4 16 72 24\ndirect\n0.843903 0.748697 0.206222 Mn\n0.656097 0.748697 0.706222 Mn\n0.156097 0.251303 0.793778 Mn\n0.343903 0.251303 0.293778 Mn\n0.667536 0.168195 0.181265 Te\n0.832464 0.168195 0.681265 Te\n0.332464 0.831805 0.818735 Te\n0.167536 0.831805 0.318735 Te\n0.554412 0.030239 0.117004 Te\n0.945588 0.030239 0.617004 Te\n0.445588 0.969761 0.882996 Te\n0.054412 0.969761 0.382996 Te\n0.540998 0.650417 0.328387 Te\n0.959002 0.650417 0.828387 Te\n0.459002 0.349583 0.671613 Te\n0.040998 0.349583 0.171613 Te\n0.606114 0.429546 0.257486 Te\n0.893886 0.429546 0.757486 Te\n0.393886 0.570454 0.742514 Te\n0.106114 0.570454 0.242514 Te\n0.725693 0.973226 0.061113 H\n0.774307 0.973226 0.561113 H\n0.274307 0.026774 0.938887 H\n0.225693 0.026774 0.438887 H\n0.769052 0.945158 0.960815 H\n0.730948 0.945158 0.460815 H\n0.230948 0.054842 0.039185 H\n0.269052 0.054842 0.539185 H\n0.714194 0.779622 0.079118 H\n0.785806 0.779622 0.579118 H\n0.285806 0.220378 0.920882 H\n0.214194 0.220378 0.420882 H\n0.779125 0.581479 0.457561 H\n0.720875 0.581479 0.957561 H\n0.220875 0.418521 0.542439 H\n0.279125 0.418521 0.042439 H\n0.733009 0.775762 0.345016 H\n0.766991 0.775762 0.845016 H\n0.266991 0.224238 0.654984 H\n0.233009 0.224238 0.154984 H\n0.718735 0.583544 0.361861 H\n0.781265 0.583544 0.861861 H\n0.281265 0.416456 0.638139 H\n0.218735 0.416456 0.138139 H\n0.835670 0.359325 0.354039 H\n0.664330 0.359325 0.854039 H\n0.164330 0.640675 0.645961 H\n0.335670 0.640675 0.145961 H\n0.779518 0.445755 0.229040 H\n0.720482 0.445755 0.729040 H\n0.220482 0.554245 0.770960 H\n0.279518 0.554245 0.270960 H\n0.866994 0.436540 0.206964 H\n0.633006 0.436540 0.706964 H\n0.133006 0.563460 0.793036 H\n0.366994 0.563460 0.293036 H\n0.949234 0.716752 0.377608 H\n0.550766 0.716752 0.877608 H\n0.050766 0.283248 0.622392 H\n0.449234 0.283248 0.122392 H\n0.909380 0.512833 0.457434 H\n0.590620 0.512833 0.957434 H\n0.090620 0.487167 0.542566 H\n0.409380 0.487167 0.042566 H\n0.971913 0.576342 0.343415 H\n0.528087 0.576342 0.843415 H\n0.028087 0.423658 0.656585 H\n0.471913 0.423658 0.156585 H\n0.918607 0.970897 0.963144 H\n0.581393 0.970897 0.463144 H\n0.081393 0.029103 0.036856 H\n0.418607 0.029103 0.536856 H\n0.973707 0.802733 0.079035 H\n0.526293 0.802733 0.579035 H\n0.026293 0.197267 0.920965 H\n0.473707 0.197267 0.420965 H\n0.916287 0.762644 0.001582 H\n0.583713 0.762644 0.501582 H\n0.083713 0.237356 0.998418 H\n0.416287 0.237356 0.498418 H\n0.872844 0.137833 0.057907 H\n0.627156 0.137833 0.557907 H\n0.127156 0.862167 0.942093 H\n0.372844 0.862167 0.442093 H\n0.821178 0.072949 0.184708 H\n0.678822 0.072949 0.684708 H\n0.178822 0.927051 0.815292 H\n0.321178 0.927051 0.315292 H\n0.908507 0.032374 0.207458 H\n0.591493 0.032374 0.707458 H\n0.091493 0.967626 0.792542 H\n0.408507 0.967626 0.292542 H\n0.751994 0.876996 0.057451 N\n0.748006 0.876996 0.557451 N\n0.248006 0.123004 0.942549 N\n0.251994 0.123004 0.442549 N\n0.758241 0.661749 0.362891 N\n0.741759 0.661749 0.862891 N\n0.241759 0.338251 0.637109 N\n0.258241 0.338251 0.137109 N\n0.829875 0.462467 0.253133 N\n0.670125 0.462467 0.753133 N\n0.170125 0.537533 0.746867 N\n0.329875 0.537533 0.246867 N\n0.928394 0.623542 0.365277 N\n0.571606 0.623542 0.865277 N\n0.071606 0.376458 0.634723 N\n0.428394 0.376458 0.134723 N\n0.922244 0.831080 0.042059 N\n0.577756 0.831080 0.542059 N\n0.077756 0.168920 0.957941 N\n0.422244 0.168920 0.457941 N\n0.864758 0.032600 0.158463 N\n0.635242 0.032600 0.658463 N\n0.135242 0.967400 0.841537 N\n0.364758 0.967400 0.341537 N\n",
"nsites": 116,
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"elements": [
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"Te",
"H",
"N"
],
"chemical_system": "H-Mn-N-Te",
"density": 2.617209069917882,
"density_atomic": 0.06847346050254245,
"volume": 1694.0870104804017,
"volume_molar": 8.794853824828081,
"formula_full": "Mn4 Te16 H72 N24",
"formula_reduced": "MnTe4(H3N)6",
"formula_anonymous": "AB4C6D18",
"energy": -576.5335997100001,
"energy_per_atom": -4.970117238879311,
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"updated_at": "2021-11-28T01:34:33.634000Z",
"spacegroup": 14
},
{
"id": "mp-1095987",
"created_at": "2022-09-04T14:39:09.914271Z",
"structure_string": "Cr1 Mo1 W2\n1.0\n-4.814924 5.364633 7.594637\n4.814924 -5.364633 7.594637\n4.814924 5.364633 -7.594637\nCr Mo W\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Mo\n0.000000 0.269217 0.269217 W\n0.000000 0.730783 0.730783 W\n",
"nsites": 4,
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"elements": [
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"formula_full": "Cr1 Mo1 W2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:28.029000Z",
"spacegroup": 71
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{
"id": "mp-1226066",
"created_at": "2022-09-04T14:39:08.460499Z",
"structure_string": "Dy4 Th4 Fe56 B4\n1.0\n8.748964 0.000000 0.000000\n0.000000 8.748964 0.000000\n0.000000 0.000000 11.971761\nDy Th Fe B\n4 4 56 4\ndirect\n0.229421 0.770579 0.500000 Dy\n0.770579 0.229421 0.500000 Dy\n0.270579 0.270579 0.000000 Dy\n0.729421 0.729421 0.000000 Dy\n0.644068 0.644068 0.500000 Th\n0.355932 0.355932 0.500000 Th\n0.855932 0.144068 0.000000 Th\n0.144068 0.855932 0.000000 Th\n0.183421 0.816579 0.255318 Fe\n0.816579 0.183421 0.255318 Fe\n0.316579 0.316579 0.755318 Fe\n0.683421 0.683421 0.755318 Fe\n0.816579 0.183421 0.744682 Fe\n0.183421 0.816579 0.744682 Fe\n0.683421 0.683421 0.244682 Fe\n0.316579 0.316579 0.244682 Fe\n0.934809 0.724898 0.373105 Fe\n0.065191 0.275102 0.373105 Fe\n0.565191 0.224898 0.873105 Fe\n0.434809 0.775102 0.873105 Fe\n0.065191 0.275102 0.626895 Fe\n0.934809 0.724898 0.626895 Fe\n0.434809 0.775102 0.126895 Fe\n0.565191 0.224898 0.126895 Fe\n0.724898 0.934809 0.373105 Fe\n0.275102 0.065191 0.373105 Fe\n0.224898 0.565191 0.873105 Fe\n0.775102 0.434809 0.873105 Fe\n0.275102 0.065191 0.626895 Fe\n0.724898 0.934809 0.626895 Fe\n0.775102 0.434809 0.126895 Fe\n0.224898 0.565191 0.126895 Fe\n0.500000 0.500000 0.115102 Fe\n0.000000 0.000000 0.615102 Fe\n0.500000 0.500000 0.884898 Fe\n0.000000 0.000000 0.384898 Fe\n0.140765 0.537585 0.324960 Fe\n0.859235 0.462415 0.324960 Fe\n0.359235 0.037585 0.824960 Fe\n0.640765 0.962415 0.824960 Fe\n0.859235 0.462415 0.675040 Fe\n0.140765 0.537585 0.675040 Fe\n0.640765 0.962415 0.175040 Fe\n0.359235 0.037585 0.175040 Fe\n0.537585 0.140765 0.324960 Fe\n0.462415 0.859235 0.324960 Fe\n0.037585 0.359235 0.824960 Fe\n0.962415 0.640765 0.824960 Fe\n0.462415 0.859235 0.675040 Fe\n0.537585 0.140765 0.675040 Fe\n0.962415 0.640765 0.175040 Fe\n0.037585 0.359235 0.175040 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.402054 0.597946 0.297955 Fe\n0.597946 0.402054 0.297955 Fe\n0.097946 0.097946 0.797955 Fe\n0.902054 0.902054 0.797955 Fe\n0.597946 0.402054 0.702045 Fe\n0.402054 0.597946 0.702045 Fe\n0.902054 0.902054 0.202045 Fe\n0.097946 0.097946 0.202045 Fe\n0.877187 0.877187 0.500000 B\n0.122813 0.122813 0.500000 B\n0.622813 0.377187 0.000000 B\n0.377187 0.622813 0.000000 B\n",
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"density": 8.605062307986339,
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"volume": 916.3709163848135,
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"formula_full": "Dy4 Th4 Fe56 B4",
"formula_reduced": "DyThFe14B",
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"energy": -556.42942685,
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"spacegroup": 136
},
{
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