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"count": 146323,
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{
"id": "mp-582240",
"created_at": "2022-09-04T14:41:04.582533Z",
"structure_string": "Sm26 Cd116\n1.0\n7.950209 -13.770166 0.000000\n7.950209 13.770166 0.000000\n0.000000 0.000000 15.612045\nSm Cd\n26 116\ndirect\n0.411381 0.205690 0.552544 Sm\n0.871691 0.743381 0.250000 Sm\n0.205690 0.411381 0.052544 Sm\n0.087398 0.543699 0.750000 Sm\n0.794310 0.588619 0.947456 Sm\n0.794310 0.205690 0.552544 Sm\n0.912602 0.456301 0.250000 Sm\n0.794310 0.205690 0.947456 Sm\n0.794310 0.588619 0.552544 Sm\n0.456301 0.912602 0.750000 Sm\n0.128309 0.871691 0.750000 Sm\n0.871691 0.128309 0.250000 Sm\n0.588619 0.794310 0.052544 Sm\n0.588619 0.794310 0.447456 Sm\n0.205690 0.794310 0.447456 Sm\n0.000000 0.000000 0.000000 Sm\n0.456301 0.543699 0.750000 Sm\n0.543699 0.087398 0.250000 Sm\n0.128309 0.256619 0.750000 Sm\n0.743381 0.871691 0.750000 Sm\n0.205690 0.411381 0.447456 Sm\n0.411381 0.205690 0.947456 Sm\n0.000000 0.000000 0.500000 Sm\n0.256619 0.128309 0.250000 Sm\n0.205690 0.794310 0.052544 Sm\n0.543699 0.456301 0.250000 Sm\n0.907612 0.092388 0.655723 Cd\n0.000000 0.198355 0.000000 Cd\n0.635257 0.964024 0.602186 Cd\n0.364743 0.328766 0.397814 Cd\n0.671234 0.635257 0.102186 Cd\n0.600273 0.399727 0.051927 Cd\n0.635257 0.671234 0.897814 Cd\n0.964024 0.635257 0.102186 Cd\n0.200545 0.600273 0.948073 Cd\n0.092388 0.907612 0.344277 Cd\n0.560637 0.121275 0.646204 Cd\n0.815224 0.907612 0.344277 Cd\n0.733011 0.266989 0.750000 Cd\n0.439363 0.878725 0.353796 Cd\n0.328766 0.364743 0.897814 Cd\n0.035976 0.671234 0.897814 Cd\n0.531082 0.765541 0.841532 Cd\n0.801645 0.801645 0.000000 Cd\n0.364743 0.035976 0.397814 Cd\n0.000000 0.198355 0.500000 Cd\n0.918809 0.642793 0.750000 Cd\n0.198355 0.198355 0.500000 Cd\n0.671234 0.035976 0.102186 Cd\n0.600273 0.399727 0.448073 Cd\n0.765541 0.531082 0.341532 Cd\n0.765541 0.531082 0.158468 Cd\n0.964024 0.328766 0.102186 Cd\n0.666667 0.333333 0.595684 Cd\n0.276016 0.918809 0.250000 Cd\n0.468918 0.234459 0.341532 Cd\n0.035976 0.364743 0.602186 Cd\n0.333333 0.666667 0.750000 Cd\n0.723984 0.081191 0.750000 Cd\n0.035976 0.364743 0.897814 Cd\n0.801645 0.000000 0.500000 Cd\n0.600273 0.200545 0.448073 Cd\n0.671234 0.035976 0.397814 Cd\n0.357207 0.081191 0.750000 Cd\n0.918809 0.276016 0.750000 Cd\n0.000000 0.801645 0.000000 Cd\n0.439363 0.560637 0.146204 Cd\n0.121275 0.560637 0.353796 Cd\n0.500000 0.000000 0.500000 Cd\n0.907612 0.815224 0.844277 Cd\n0.092388 0.184776 0.155723 Cd\n0.035976 0.671234 0.602186 Cd\n0.328766 0.364743 0.602186 Cd\n0.560637 0.121275 0.853796 Cd\n0.200545 0.600273 0.551927 Cd\n0.635257 0.671234 0.602186 Cd\n0.439363 0.560637 0.353796 Cd\n0.000000 0.000000 0.250000 Cd\n0.600273 0.200545 0.051927 Cd\n0.799455 0.399727 0.448073 Cd\n0.733011 0.466022 0.750000 Cd\n0.399727 0.799455 0.948073 Cd\n0.666667 0.333333 0.904316 Cd\n0.234459 0.468918 0.841532 Cd\n0.765541 0.234459 0.158468 Cd\n0.276016 0.357207 0.250000 Cd\n0.399727 0.600273 0.551927 Cd\n0.364743 0.035976 0.102186 Cd\n0.765541 0.234459 0.341532 Cd\n0.815224 0.907612 0.155723 Cd\n0.328766 0.964024 0.897814 Cd\n0.878725 0.439363 0.853796 Cd\n0.907612 0.815224 0.655723 Cd\n0.121275 0.560637 0.146204 Cd\n0.964024 0.328766 0.397814 Cd\n0.642793 0.723984 0.250000 Cd\n0.560637 0.439363 0.853796 Cd\n0.468918 0.234459 0.158468 Cd\n0.801645 0.801645 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184776 0.092388 0.655723 Cd\n0.198355 0.198355 0.000000 Cd\n0.198355 0.000000 0.500000 Cd\n0.081191 0.357207 0.250000 Cd\n0.671234 0.635257 0.397814 Cd\n0.531082 0.765541 0.658468 Cd\n0.799455 0.399727 0.051927 Cd\n0.364743 0.328766 0.102186 Cd\n0.234459 0.765541 0.841532 Cd\n0.666667 0.333333 0.250000 Cd\n0.439363 0.878725 0.146204 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234459 0.765541 0.658468 Cd\n0.333333 0.666667 0.404316 Cd\n0.198355 0.000000 0.000000 Cd\n0.081191 0.723984 0.250000 Cd\n0.000000 0.801645 0.500000 Cd\n0.635257 0.964024 0.897814 Cd\n0.500000 0.500000 0.500000 Cd\n0.184776 0.092388 0.844277 Cd\n0.533978 0.266989 0.750000 Cd\n0.092388 0.907612 0.155723 Cd\n0.907612 0.092388 0.844277 Cd\n0.560637 0.439363 0.646204 Cd\n0.357207 0.276016 0.750000 Cd\n0.266989 0.733011 0.250000 Cd\n0.964024 0.635257 0.397814 Cd\n0.333333 0.666667 0.095684 Cd\n0.266989 0.533978 0.250000 Cd\n0.801645 0.000000 0.000000 Cd\n0.642793 0.918809 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.878725 0.439363 0.646204 Cd\n0.328766 0.964024 0.602186 Cd\n0.000000 0.500000 0.000000 Cd\n0.092388 0.184776 0.344277 Cd\n0.399727 0.600273 0.948073 Cd\n0.234459 0.468918 0.658468 Cd\n0.723984 0.642793 0.750000 Cd\n0.399727 0.799455 0.551927 Cd\n0.466022 0.733011 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.233539777495766,
"density_atomic": 0.041541371688978944,
"volume": 3418.2790366951954,
"volume_molar": 14.49673064502512,
"formula_full": "Sm26 Cd116",
"formula_reduced": "Sm13Cd58",
"formula_anonymous": "A13B58",
"energy": -262.53992928,
"energy_per_atom": -1.848872741408451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.53992928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.099000Z",
"spacegroup": 194
},
{
"id": "mp-581958",
"created_at": "2022-09-04T14:41:52.563554Z",
"structure_string": "Nd26 Cd116\n1.0\n15.977513 0.000000 0.000000\n-7.988757 13.836933 0.000000\n0.000000 0.000000 15.661938\nNd Cd\n26 116\ndirect\n0.410937 0.205468 0.552385 Nd\n0.871736 0.743473 0.250000 Nd\n0.205468 0.410937 0.052385 Nd\n0.086344 0.543172 0.750000 Nd\n0.794532 0.589063 0.947615 Nd\n0.794532 0.205468 0.552385 Nd\n0.913656 0.456828 0.250000 Nd\n0.794532 0.205468 0.947615 Nd\n0.794532 0.589063 0.552385 Nd\n0.456828 0.913656 0.750000 Nd\n0.128264 0.871736 0.750000 Nd\n0.871736 0.128264 0.250000 Nd\n0.589063 0.794532 0.052385 Nd\n0.589063 0.794532 0.447615 Nd\n0.205468 0.794532 0.447615 Nd\n0.000000 0.000000 0.000000 Nd\n0.456828 0.543172 0.750000 Nd\n0.543172 0.086344 0.250000 Nd\n0.128264 0.256527 0.750000 Nd\n0.743473 0.871736 0.750000 Nd\n0.205468 0.410937 0.447615 Nd\n0.410937 0.205468 0.947615 Nd\n0.000000 0.000000 0.500000 Nd\n0.256527 0.128264 0.250000 Nd\n0.205468 0.794532 0.052385 Nd\n0.543172 0.456828 0.250000 Nd\n0.907463 0.092537 0.655696 Cd\n0.000000 0.198992 0.000000 Cd\n0.634960 0.963931 0.602524 Cd\n0.365040 0.328971 0.397476 Cd\n0.671029 0.634960 0.102524 Cd\n0.600311 0.399689 0.051928 Cd\n0.634960 0.671029 0.897476 Cd\n0.963931 0.634960 0.102524 Cd\n0.200621 0.600311 0.948072 Cd\n0.092537 0.907463 0.344304 Cd\n0.561261 0.122523 0.645430 Cd\n0.814925 0.907463 0.344304 Cd\n0.732659 0.267341 0.750000 Cd\n0.438739 0.877477 0.354570 Cd\n0.328971 0.365040 0.897476 Cd\n0.036069 0.671029 0.897476 Cd\n0.530256 0.765128 0.841578 Cd\n0.801008 0.801008 0.000000 Cd\n0.365040 0.036069 0.397476 Cd\n0.000000 0.198992 0.500000 Cd\n0.918208 0.641660 0.750000 Cd\n0.198992 0.198992 0.500000 Cd\n0.671029 0.036069 0.102524 Cd\n0.600311 0.399689 0.448072 Cd\n0.765128 0.530256 0.341578 Cd\n0.765128 0.530256 0.158422 Cd\n0.963931 0.328971 0.102524 Cd\n0.666667 0.333333 0.595390 Cd\n0.276548 0.918208 0.250000 Cd\n0.469744 0.234872 0.341578 Cd\n0.036069 0.365040 0.602524 Cd\n0.333333 0.666667 0.750000 Cd\n0.723452 0.081792 0.750000 Cd\n0.036069 0.365040 0.897476 Cd\n0.801008 0.000000 0.500000 Cd\n0.600311 0.200621 0.448072 Cd\n0.671029 0.036069 0.397476 Cd\n0.358340 0.081792 0.750000 Cd\n0.918208 0.276548 0.750000 Cd\n0.000000 0.801008 0.000000 Cd\n0.438739 0.561261 0.145430 Cd\n0.122523 0.561261 0.354570 Cd\n0.500000 0.000000 0.500000 Cd\n0.907463 0.814925 0.844304 Cd\n0.092537 0.185075 0.155696 Cd\n0.036069 0.671029 0.602524 Cd\n0.328971 0.365040 0.602524 Cd\n0.561261 0.122523 0.854570 Cd\n0.200621 0.600311 0.551928 Cd\n0.634960 0.671029 0.602524 Cd\n0.438739 0.561261 0.354570 Cd\n0.000000 0.000000 0.250000 Cd\n0.600311 0.200621 0.051928 Cd\n0.799379 0.399689 0.448072 Cd\n0.732659 0.465317 0.750000 Cd\n0.399689 0.799379 0.948072 Cd\n0.666667 0.333333 0.904610 Cd\n0.234872 0.469744 0.841578 Cd\n0.765128 0.234872 0.158422 Cd\n0.276548 0.358340 0.250000 Cd\n0.399689 0.600311 0.551928 Cd\n0.365040 0.036069 0.102524 Cd\n0.765128 0.234872 0.341578 Cd\n0.814925 0.907463 0.155696 Cd\n0.328971 0.963931 0.897476 Cd\n0.877477 0.438739 0.854570 Cd\n0.907463 0.814925 0.655696 Cd\n0.122523 0.561261 0.145430 Cd\n0.963931 0.328971 0.397476 Cd\n0.641660 0.723452 0.250000 Cd\n0.561261 0.438739 0.854570 Cd\n0.469744 0.234872 0.158422 Cd\n0.801008 0.801008 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.185075 0.092537 0.655696 Cd\n0.198992 0.198992 0.000000 Cd\n0.198992 0.000000 0.500000 Cd\n0.081792 0.358340 0.250000 Cd\n0.671029 0.634960 0.397476 Cd\n0.530256 0.765128 0.658422 Cd\n0.799379 0.399689 0.051928 Cd\n0.365040 0.328971 0.102524 Cd\n0.234872 0.765128 0.841578 Cd\n0.666667 0.333333 0.250000 Cd\n0.438739 0.877477 0.145430 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234872 0.765128 0.658422 Cd\n0.333333 0.666667 0.404610 Cd\n0.198992 0.000000 0.000000 Cd\n0.081792 0.723452 0.250000 Cd\n0.000000 0.801008 0.500000 Cd\n0.634960 0.963931 0.897476 Cd\n0.500000 0.500000 0.500000 Cd\n0.185075 0.092537 0.844304 Cd\n0.534683 0.267341 0.750000 Cd\n0.092537 0.907463 0.155696 Cd\n0.907463 0.092537 0.844304 Cd\n0.561261 0.438739 0.645430 Cd\n0.358340 0.276548 0.750000 Cd\n0.267341 0.732659 0.250000 Cd\n0.963931 0.634960 0.397476 Cd\n0.333333 0.666667 0.095390 Cd\n0.267341 0.534683 0.250000 Cd\n0.801008 0.000000 0.000000 Cd\n0.641660 0.918208 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.877477 0.438739 0.645430 Cd\n0.328971 0.963931 0.602524 Cd\n0.000000 0.500000 0.000000 Cd\n0.092537 0.185075 0.344304 Cd\n0.399689 0.600311 0.948072 Cd\n0.234872 0.469744 0.658422 Cd\n0.723452 0.641660 0.750000 Cd\n0.399689 0.799379 0.551928 Cd\n0.465317 0.732659 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Nd",
"Cd"
],
"chemical_system": "Cd-Nd",
"density": 8.052012637600848,
"density_atomic": 0.04101038310543387,
"volume": 3462.5377586678783,
"volume_molar": 14.684429415149912,
"formula_full": "Nd26 Cd116",
"formula_reduced": "Nd13Cd58",
"formula_anonymous": "A13B58",
"energy": -266.3671589,
"energy_per_atom": -1.8758250626760562,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -266.3671589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.197000Z",
"spacegroup": 194
},
{
"id": "mp-581595",
"created_at": "2022-09-04T14:41:05.966086Z",
"structure_string": "Pu26 Zn116\n1.0\n14.470729 0.000000 0.000000\n-7.235365 12.532020 0.000000\n0.000000 0.000000 13.964823\nPu Zn\n26 116\ndirect\n0.409540 0.204770 0.552779 Pu\n0.458429 0.541571 0.750000 Pu\n0.874609 0.749219 0.250000 Pu\n0.083143 0.541571 0.750000 Pu\n0.795230 0.590460 0.947221 Pu\n0.795230 0.204770 0.552779 Pu\n0.458429 0.916857 0.750000 Pu\n0.795230 0.204770 0.947221 Pu\n0.795230 0.590460 0.552779 Pu\n0.916857 0.458429 0.250000 Pu\n0.125391 0.874609 0.750000 Pu\n0.874609 0.125391 0.250000 Pu\n0.590460 0.795230 0.052779 Pu\n0.204770 0.409540 0.052779 Pu\n0.590460 0.795230 0.447221 Pu\n0.204770 0.795230 0.447221 Pu\n0.000000 0.000000 0.000000 Pu\n0.541571 0.083143 0.250000 Pu\n0.250781 0.125391 0.250000 Pu\n0.749219 0.874609 0.750000 Pu\n0.204770 0.409540 0.447221 Pu\n0.409540 0.204770 0.947221 Pu\n0.125391 0.250781 0.750000 Pu\n0.000000 0.000000 0.500000 Pu\n0.204770 0.795230 0.052779 Pu\n0.541571 0.458429 0.250000 Pu\n0.471469 0.235735 0.158588 Zn\n1.000000 0.200443 0.000000 Zn\n0.634865 0.964330 0.602081 Zn\n0.365135 0.329464 0.397919 Zn\n0.601373 0.398627 0.051214 Zn\n0.634865 0.670536 0.897919 Zn\n0.964330 0.634865 0.102081 Zn\n0.202745 0.601373 0.948786 Zn\n0.095081 0.904919 0.344325 Zn\n0.564131 0.128262 0.643623 Zn\n0.809838 0.904919 0.344325 Zn\n0.730761 0.269239 0.750000 Zn\n0.435869 0.871738 0.356377 Zn\n0.329464 0.365135 0.897919 Zn\n0.035670 0.670536 0.897919 Zn\n0.528531 0.764265 0.841412 Zn\n0.799557 0.799557 0.000000 Zn\n0.365135 0.035670 0.397919 Zn\n0.904919 0.809838 0.655675 Zn\n0.916032 0.635383 0.750000 Zn\n0.200443 0.200443 0.500000 Zn\n0.000000 0.000000 0.750000 Zn\n0.670536 0.035670 0.102081 Zn\n0.601373 0.398627 0.448786 Zn\n0.235735 0.471469 0.841412 Zn\n0.764265 0.528531 0.341412 Zn\n0.764265 0.528531 0.158588 Zn\n0.964330 0.329464 0.102081 Zn\n0.280649 0.916032 0.250000 Zn\n0.471469 0.235735 0.341412 Zn\n0.035670 0.365135 0.602081 Zn\n0.333333 0.666667 0.750000 Zn\n0.904919 0.809838 0.844325 Zn\n0.035670 0.365135 0.897919 Zn\n0.799557 0.000000 0.000000 Zn\n0.670536 0.035670 0.397919 Zn\n0.365135 0.035670 0.102081 Zn\n0.364617 0.083968 0.750000 Zn\n0.916032 0.280649 0.750000 Zn\n0.000000 0.799557 0.000000 Zn\n0.435869 0.564131 0.143623 Zn\n0.128262 0.564131 0.356377 Zn\n0.719351 0.083968 0.750000 Zn\n0.095081 0.190162 0.155675 Zn\n0.035670 0.670536 0.602081 Zn\n0.329464 0.365135 0.602081 Zn\n0.564131 0.128262 0.856377 Zn\n0.634865 0.670536 0.602081 Zn\n0.365135 0.329464 0.102081 Zn\n0.435869 0.564131 0.356377 Zn\n0.500000 0.000000 0.500000 Zn\n0.601373 0.202745 0.051214 Zn\n0.797255 0.398627 0.448786 Zn\n0.730761 0.461523 0.750000 Zn\n0.398627 0.797255 0.948786 Zn\n0.666667 0.333333 0.903818 Zn\n0.670536 0.634865 0.102081 Zn\n0.764265 0.235735 0.158588 Zn\n0.280649 0.364617 0.250000 Zn\n0.398627 0.601373 0.551214 Zn\n0.000000 0.000000 0.250000 Zn\n0.202745 0.601373 0.551214 Zn\n0.764265 0.235735 0.341412 Zn\n0.809838 0.904919 0.155675 Zn\n0.329464 0.964330 0.897919 Zn\n0.871738 0.435869 0.856377 Zn\n0.128262 0.564131 0.143623 Zn\n0.964330 0.329464 0.397919 Zn\n0.635383 0.719351 0.250000 Zn\n0.564131 0.435869 0.856377 Zn\n0.904919 0.095081 0.655675 Zn\n0.799557 0.799557 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.190162 0.095081 0.655675 Zn\n0.200443 0.200443 0.000000 Zn\n0.200443 0.000000 0.500000 Zn\n0.083968 0.364617 0.250000 Zn\n0.670536 0.634865 0.397919 Zn\n0.528531 0.764265 0.658588 Zn\n0.797255 0.398627 0.051214 Zn\n1.000000 0.200443 0.500000 Zn\n0.601373 0.202745 0.448786 Zn\n0.235735 0.764265 0.841412 Zn\n0.666667 0.333333 0.250000 Zn\n0.435869 0.871738 0.143623 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.235735 0.764265 0.658588 Zn\n0.333333 0.666667 0.403818 Zn\n0.200443 0.000000 0.000000 Zn\n0.083968 0.719351 0.250000 Zn\n0.000000 0.799557 0.500000 Zn\n0.634865 0.964330 0.897919 Zn\n0.500000 0.500000 0.500000 Zn\n0.190162 0.095081 0.844325 Zn\n0.538477 0.269239 0.750000 Zn\n0.095081 0.904919 0.155675 Zn\n0.719351 0.635383 0.750000 Zn\n0.564131 0.435869 0.643623 Zn\n0.364617 0.280649 0.750000 Zn\n0.269239 0.730761 0.250000 Zn\n0.964330 0.634865 0.397919 Zn\n0.333333 0.666667 0.096182 Zn\n0.269239 0.538477 0.250000 Zn\n0.799557 0.000000 0.500000 Zn\n0.635383 0.916032 0.250000 Zn\n0.500000 0.000000 0.000000 Zn\n0.871738 0.435869 0.643623 Zn\n0.329464 0.964330 0.602081 Zn\n0.095081 0.190162 0.344325 Zn\n0.398627 0.601373 0.948786 Zn\n0.904919 0.095081 0.844325 Zn\n0.235735 0.471469 0.658588 Zn\n0.666667 0.333333 0.596182 Zn\n0.398627 0.797255 0.551214 Zn\n0.461523 0.730761 0.250000 Zn\n",
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{
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"updated_at": "2021-11-28T01:34:44.115000Z",
"spacegroup": 15
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{
"id": "mp-1183021",
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{
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"updated_at": "2021-11-28T01:36:20.053000Z",
"spacegroup": 81
},
{
"id": "mp-570929",
"created_at": "2022-09-04T14:46:27.143611Z",
"structure_string": "Sn2 H92 C36 Br8 N4\n1.0\n10.798301 0.000000 0.000000\n0.000000 10.891890 0.000000\n0.000000 10.115556 13.173912\nSn H C Br N\n2 92 36 8 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.557059 0.496256 0.362901 H\n0.564816 0.971798 0.919847 H\n0.949290 0.467460 0.303793 H\n0.446055 0.387572 0.595353 H\n0.852824 0.414505 0.064839 H\n0.946055 0.612428 0.904647 H\n0.981291 0.874425 0.370436 H\n0.875405 0.917650 0.701259 H\n0.352824 0.585495 0.435161 H\n0.068951 0.213181 0.805681 H\n0.364649 0.567156 0.295421 H\n0.449290 0.532540 0.196207 H\n0.522822 0.866874 0.301525 H\n0.676814 0.211884 0.648614 H\n0.527201 0.177579 0.900600 H\n0.064816 0.028202 0.580153 H\n0.348223 0.005287 0.178962 H\n0.481291 0.125575 0.129564 H\n0.320198 0.764054 0.203736 H\n0.518709 0.874425 0.870436 H\n0.401866 0.795303 0.685560 H\n0.053945 0.387572 0.095353 H\n0.022822 0.133126 0.198475 H\n0.559381 0.620078 0.096714 H\n0.940619 0.620078 0.596714 H\n0.243274 0.357151 0.737444 H\n0.431049 0.213181 0.305681 H\n0.972799 0.177579 0.400600 H\n0.610864 0.509602 0.224014 H\n0.651777 0.994713 0.821038 H\n0.253698 0.264777 0.178055 H\n0.232823 0.468749 0.603846 H\n0.135351 0.567156 0.795421 H\n0.942941 0.496256 0.862901 H\n0.486345 0.942136 0.681825 H\n0.784748 0.344151 0.636575 H\n0.267177 0.468749 0.103846 H\n0.756726 0.642849 0.262556 H\n0.550710 0.467460 0.803793 H\n0.848223 0.994713 0.321038 H\n0.176814 0.788116 0.851386 H\n0.986345 0.057864 0.818175 H\n0.059381 0.379922 0.403286 H\n0.867851 0.796837 0.633059 H\n0.098134 0.795303 0.185560 H\n0.477178 0.133126 0.698475 H\n0.568951 0.786819 0.694319 H\n0.935184 0.971798 0.419847 H\n0.746302 0.735223 0.821945 H\n0.715252 0.344151 0.136575 H\n0.440619 0.379922 0.903286 H\n0.732823 0.531251 0.896154 H\n0.215252 0.655849 0.363425 H\n0.389136 0.490398 0.775986 H\n0.367851 0.203163 0.866941 H\n0.931049 0.786819 0.194319 H\n0.284748 0.655849 0.863425 H\n0.889136 0.509602 0.724014 H\n0.767177 0.531251 0.396154 H\n0.179802 0.764054 0.703736 H\n0.513655 0.057864 0.318175 H\n0.375405 0.082350 0.798741 H\n0.901866 0.204697 0.814440 H\n0.864649 0.432844 0.204579 H\n0.050710 0.532540 0.696207 H\n0.598134 0.204697 0.314440 H\n0.472799 0.822421 0.099400 H\n0.823186 0.211884 0.148614 H\n0.013655 0.942136 0.181825 H\n0.323186 0.788116 0.351386 H\n0.151777 0.005287 0.678962 H\n0.132149 0.203163 0.366941 H\n0.147176 0.585495 0.935161 H\n0.246302 0.264777 0.678055 H\n0.679802 0.235946 0.796264 H\n0.632149 0.796837 0.133059 H\n0.018709 0.125575 0.629564 H\n0.027201 0.822421 0.599400 H\n0.624595 0.917650 0.201259 H\n0.442941 0.503744 0.637099 H\n0.124595 0.082350 0.298741 H\n0.057059 0.503744 0.137099 H\n0.435184 0.028202 0.080153 H\n0.977178 0.866874 0.801525 H\n0.635351 0.432844 0.704579 H\n0.256726 0.357151 0.237444 H\n0.820198 0.235946 0.296264 H\n0.110864 0.490398 0.275986 H\n0.647176 0.414505 0.564839 H\n0.553945 0.612428 0.404647 H\n0.743274 0.642849 0.762556 H\n0.753698 0.735223 0.321945 H\n0.776975 0.633474 0.828464 C\n0.130055 0.683341 0.775486 C\n0.369945 0.683341 0.275486 C\n0.869945 0.316659 0.224514 C\n0.012316 0.862081 0.162863 C\n0.723025 0.633474 0.328464 C\n0.630055 0.316659 0.724514 C\n0.223025 0.366526 0.171536 C\n0.040472 0.257833 0.342363 C\n0.959528 0.742167 0.657637 C\n0.057702 0.016556 0.650346 C\n0.276975 0.366526 0.671536 C\n0.028641 0.112869 0.271763 C\n0.987684 0.137919 0.837137 C\n0.540472 0.742167 0.157637 C\n0.314673 0.679546 0.360984 C\n0.528641 0.887131 0.228237 C\n0.512316 0.137919 0.337137 C\n0.416008 0.391085 0.657023 C\n0.039345 0.408987 0.328642 C\n0.916008 0.608915 0.842977 C\n0.557702 0.983444 0.849654 C\n0.083992 0.391085 0.157023 C\n0.539345 0.591013 0.171358 C\n0.583992 0.608915 0.342977 C\n0.685327 0.320454 0.639016 C\n0.185327 0.679546 0.860984 C\n0.942298 0.983444 0.349654 C\n0.960655 0.591013 0.671358 C\n0.459528 0.257833 0.842363 C\n0.971359 0.887131 0.728237 C\n0.442298 0.016556 0.150346 C\n0.814673 0.320454 0.139016 C\n0.487684 0.862081 0.662863 C\n0.471359 0.112869 0.771763 C\n0.460655 0.408987 0.828642 C\n0.225606 0.873822 0.993390 Br\n0.134085 0.238433 0.981971 Br\n0.634085 0.761567 0.518029 Br\n0.725606 0.126178 0.506610 Br\n0.274394 0.873822 0.493390 Br\n0.865915 0.761567 0.018029 Br\n0.774394 0.126178 0.006610 Br\n0.365915 0.238433 0.481971 Br\n0.005897 0.269838 0.248593 N\n0.494103 0.269838 0.748593 N\n0.505897 0.730162 0.251407 N\n0.994103 0.730162 0.751407 N\n",
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"formula_full": "Sn2 H92 C36 Br8 N4",
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{
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"id": "mp-1218962",
"created_at": "2022-09-04T14:41:32.400408Z",
"structure_string": "Sr30 Al12 O4 F96\n1.0\n-3.798997 -6.351054 0.000000\n-3.798997 6.351054 0.000000\n0.000000 0.000000 -42.708319\nSr Al O F\n30 12 4 96\ndirect\n0.250000 0.750000 0.011855 Sr\n0.250000 0.750000 0.344725 Sr\n0.250000 0.750000 0.678057 Sr\n0.750000 0.250000 0.178519 Sr\n0.750000 0.250000 0.511785 Sr\n0.750000 0.250000 0.845115 Sr\n0.750000 0.250000 0.321552 Sr\n0.750000 0.250000 0.654882 Sr\n0.750000 0.250000 0.988147 Sr\n0.250000 0.750000 0.154812 Sr\n0.250000 0.750000 0.488609 Sr\n0.250000 0.750000 0.821942 Sr\n0.750000 0.750000 0.040571 Sr\n0.750000 0.750000 0.374007 Sr\n0.750000 0.750000 0.707337 Sr\n0.750000 0.750000 0.207238 Sr\n0.750000 0.750000 0.540540 Sr\n0.750000 0.750000 0.873868 Sr\n0.250000 0.250000 0.292799 Sr\n0.250000 0.250000 0.626127 Sr\n0.250000 0.250000 0.959428 Sr\n0.250000 0.250000 0.126096 Sr\n0.250000 0.250000 0.459329 Sr\n0.250000 0.250000 0.792660 Sr\n0.750000 0.250000 0.083333 Sr\n0.750000 0.250000 0.416666 Sr\n0.750000 0.250000 0.750001 Sr\n0.250000 0.750000 0.249978 Sr\n0.250000 0.750000 0.583333 Sr\n0.250000 0.750000 0.916689 Sr\n0.250000 0.250000 0.043009 Al\n0.250000 0.250000 0.376369 Al\n0.250000 0.250000 0.709697 Al\n0.250000 0.250000 0.209676 Al\n0.250000 0.250000 0.543012 Al\n0.250000 0.250000 0.876333 Al\n0.750000 0.750000 0.290334 Al\n0.750000 0.750000 0.623655 Al\n0.750000 0.750000 0.956990 Al\n0.750000 0.750000 0.123658 Al\n0.750000 0.750000 0.456969 Al\n0.750000 0.750000 0.790298 Al\n0.750000 0.250000 0.249998 O\n0.750000 0.250000 0.583333 O\n0.750000 0.250000 0.916669 O\n0.250000 0.750000 0.083333 O\n0.372215 0.532777 0.042559 F\n0.371107 0.534053 0.375946 F\n0.371116 0.534078 0.709284 F\n0.967234 0.127795 0.209222 F\n0.967231 0.127791 0.542568 F\n0.967247 0.127795 0.875896 F\n0.532766 0.372205 0.209222 F\n0.532769 0.372209 0.542568 F\n0.532753 0.372205 0.875896 F\n0.127785 0.967223 0.042559 F\n0.128893 0.965947 0.375946 F\n0.128884 0.965922 0.709284 F\n0.627795 0.467247 0.290770 F\n0.627791 0.467231 0.624099 F\n0.627795 0.467234 0.957445 F\n0.032777 0.872215 0.124108 F\n0.034078 0.871116 0.457383 F\n0.034053 0.871107 0.790720 F\n0.467223 0.627785 0.124108 F\n0.465922 0.628884 0.457383 F\n0.465947 0.628893 0.790720 F\n0.872205 0.032753 0.290770 F\n0.872209 0.032769 0.624099 F\n0.872205 0.032766 0.957445 F\n0.884918 0.491888 0.034487 F\n0.885896 0.492532 0.367803 F\n0.885882 0.492525 0.701134 F\n0.008121 0.615083 0.201154 F\n0.008461 0.615276 0.534470 F\n0.008453 0.615269 0.867805 F\n0.491879 0.884917 0.201154 F\n0.491539 0.884724 0.534470 F\n0.491547 0.884731 0.867805 F\n0.615082 0.008112 0.034487 F\n0.614104 0.007468 0.367803 F\n0.614118 0.007475 0.701134 F\n0.115269 0.508453 0.298862 F\n0.115276 0.508461 0.632196 F\n0.115083 0.508121 0.965513 F\n0.991888 0.384918 0.132179 F\n0.992525 0.385882 0.465533 F\n0.992532 0.385896 0.798864 F\n0.508112 0.115082 0.132179 F\n0.507475 0.114118 0.465533 F\n0.507468 0.114104 0.798864 F\n0.384731 0.991547 0.298862 F\n0.384724 0.991539 0.632196 F\n0.384917 0.991879 0.965513 F\n0.082323 0.251545 0.073621 F\n0.082183 0.251356 0.406929 F\n0.082172 0.251341 0.740263 F\n0.248458 0.417721 0.240289 F\n0.248435 0.417696 0.573625 F\n0.248450 0.417718 0.906956 F\n0.251542 0.082279 0.240289 F\n0.251565 0.082304 0.573625 F\n0.251550 0.082282 0.906956 F\n0.417677 0.248455 0.073621 F\n0.417817 0.248644 0.406929 F\n0.417828 0.248659 0.740263 F\n0.917718 0.748450 0.259711 F\n0.917696 0.748435 0.593041 F\n0.917721 0.748458 0.926378 F\n0.751545 0.582323 0.093045 F\n0.751341 0.582172 0.426404 F\n0.751356 0.582183 0.759738 F\n0.748455 0.917677 0.093045 F\n0.748659 0.917828 0.426404 F\n0.748644 0.917817 0.759738 F\n0.582282 0.751550 0.259711 F\n0.582304 0.751565 0.593041 F\n0.582279 0.751542 0.926378 F\n0.070064 0.234440 0.012648 F\n0.070201 0.234418 0.345976 F\n0.070175 0.234435 0.679312 F\n0.265567 0.429942 0.179315 F\n0.265553 0.430055 0.512669 F\n0.265568 0.430027 0.846003 F\n0.234433 0.070058 0.179315 F\n0.234447 0.069945 0.512669 F\n0.234432 0.069973 0.846003 F\n0.429936 0.265560 0.012648 F\n0.429799 0.265582 0.345976 F\n0.429825 0.265565 0.679312 F\n0.930027 0.765568 0.320663 F\n0.930055 0.765553 0.653998 F\n0.929942 0.765567 0.987352 F\n0.734440 0.570064 0.154019 F\n0.734435 0.570175 0.487355 F\n0.734418 0.570201 0.820690 F\n0.765560 0.929936 0.154019 F\n0.765565 0.929825 0.487355 F\n0.765582 0.929799 0.820690 F\n0.569973 0.734432 0.320663 F\n0.569945 0.734447 0.653998 F\n0.570058 0.734433 0.987352 F\n",
"nsites": 142,
"nelements": 4,
"elements": [
"Sr",
"Al",
"O",
"F"
],
"chemical_system": "Al-F-O-Sr",
"density": 3.8999336496490513,
"density_atomic": 0.0689018868166927,
"volume": 2060.90147252104,
"volume_molar": 8.740168140854209,
"formula_full": "Sr30 Al12 O4 F96",
"formula_reduced": "Sr15Al6(OF24)2",
"formula_anonymous": "A2B6C15D48",
"energy": -858.64756557,
"energy_per_atom": -6.046813842042253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -811.54756557,
"band_gap": 1.0846,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0093461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.904000Z",
"spacegroup": 21
}
]
}