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{
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{
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"formula_full": "Yb4 Ga4 Ni4",
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},
{
"id": "mp-552028",
"created_at": "2022-09-04T14:46:01.212910Z",
"structure_string": "Nd2 Ti2 S2 O5\n1.0\n-1.934014 1.934014 11.697451\n1.934014 -1.934014 11.697451\n1.934014 1.934014 -11.697451\nNd Ti S O\n2 2 2 5\ndirect\n0.334296 0.334296 0.000000 Nd\n0.665704 0.665704 0.000000 Nd\n0.077426 0.077426 0.000000 Ti\n0.922574 0.922574 0.000000 Ti\n0.203584 0.203584 0.000000 S\n0.796416 0.796416 0.000000 S\n0.403533 0.903533 0.500000 O\n0.596467 0.096467 0.500000 O\n0.903533 0.403533 0.500000 O\n0.096467 0.596467 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1197877",
"created_at": "2022-09-04T14:45:57.770075Z",
"structure_string": "La20 Rh16\n1.0\n-7.646372 0.000000 0.000000\n0.000000 0.000000 -7.724256\n0.000000 -15.427013 0.000000\nLa Rh\n20 16\ndirect\n0.339387 0.835431 0.877961 La\n0.839387 0.664569 0.622039 La\n0.660613 0.164569 0.377961 La\n0.160613 0.335431 0.122039 La\n0.660613 0.164569 0.122039 La\n0.160613 0.335431 0.377961 La\n0.339387 0.835431 0.622039 La\n0.839387 0.664569 0.877961 La\n0.496103 0.317994 0.909454 La\n0.996103 0.182006 0.590546 La\n0.503897 0.682006 0.409454 La\n0.003897 0.817994 0.090546 La\n0.503897 0.682006 0.090546 La\n0.003897 0.817994 0.409454 La\n0.496103 0.317994 0.590546 La\n0.996103 0.182006 0.909454 La\n0.185560 0.475641 0.750000 La\n0.685560 0.024359 0.750000 La\n0.814440 0.524359 0.250000 La\n0.314440 0.975641 0.250000 La\n0.312535 0.029207 0.041159 Rh\n0.812535 0.470793 0.458841 Rh\n0.687465 0.970793 0.541159 Rh\n0.187465 0.529207 0.958841 Rh\n0.687465 0.970793 0.958841 Rh\n0.187465 0.529207 0.541159 Rh\n0.312535 0.029207 0.458841 Rh\n0.812535 0.470793 0.041159 Rh\n0.530168 0.610324 0.750000 Rh\n0.030168 0.889676 0.750000 Rh\n0.469832 0.389676 0.250000 Rh\n0.969832 0.110324 0.250000 Rh\n0.301052 0.138646 0.750000 Rh\n0.801052 0.361354 0.750000 Rh\n0.698948 0.861354 0.250000 Rh\n0.198948 0.638646 0.250000 Rh\n",
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"formula_full": "La20 Rh16",
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"spacegroup": 62
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{
"id": "mp-19042",
"created_at": "2022-09-04T14:45:57.786966Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n0.000013 -0.000004 -5.361439\n0.000200 -5.321748 -0.000004\n-9.745208 -2.660505 0.000023\nCa Mn O\n6 4 14\ndirect\n0.293405 0.755616 0.000010 Ca\n0.793406 0.244383 0.999989 Ca\n0.211838 0.569030 0.374416 Ca\n0.711829 0.056645 0.374403 Ca\n0.711831 0.430968 0.625579 Ca\n0.211820 0.943363 0.625592 Ca\n0.250285 0.152538 0.196282 Mn\n0.750286 0.651296 0.196282 Mn\n0.750266 0.847438 0.803725 Mn\n0.250267 0.348719 0.803725 Mn\n0.235776 0.318372 0.999997 O\n0.735774 0.681633 0.999993 O\n0.043418 0.040230 0.831797 O\n0.543419 0.127880 0.831756 O\n0.543419 0.959769 0.168204 O\n0.043418 0.872119 0.168243 O\n0.958809 0.567716 0.777648 O\n0.458813 0.654520 0.777625 O\n0.458814 0.432280 0.222354 O\n0.958814 0.345484 0.222376 O\n0.261063 0.394604 0.608273 O\n0.761080 0.996936 0.608273 O\n0.761068 0.605400 0.391729 O\n0.261082 0.003058 0.391730 O\n",
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"formula_full": "Ca6 Mn4 O14",
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{
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"created_at": "2022-09-04T14:45:54.452388Z",
"structure_string": "Nb6 Au2\n1.0\n5.256336 0.000000 0.000000\n0.000000 5.256336 0.000000\n0.000000 0.000000 5.256336\nNb Au\n6 2\ndirect\n0.500000 0.250000 0.000000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Ce4 Zn4 Cu10\n1.0\n12.721354 -2.609774 0.000000\n12.721354 2.609774 0.000000\n12.185961 0.000000 4.488443\nCe Zn Cu\n4 4 10\ndirect\n0.944250 0.944250 0.944250 Ce\n0.152059 0.152059 0.152059 Ce\n0.847941 0.847941 0.847941 Ce\n0.055750 0.055750 0.055750 Ce\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.110876 0.608639 0.608639 Cu\n0.391361 0.889124 0.391361 Cu\n0.608639 0.608639 0.110876 Cu\n0.277015 0.277015 0.277015 Cu\n0.391361 0.391361 0.889124 Cu\n0.889124 0.391361 0.391361 Cu\n0.608639 0.110876 0.608639 Cu\n0.388814 0.388814 0.388814 Cu\n0.722985 0.722985 0.722985 Cu\n0.611186 0.611186 0.611186 Cu\n",
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{
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"structure_string": "La8 Nb16 Ag8 O56\n1.0\n-3.951412 3.951412 21.762485\n3.951412 -3.951412 21.762485\n3.951412 3.951412 -21.762485\nLa Nb Ag O\n8 16 8 56\ndirect\n0.875000 0.125000 0.750000 La\n0.375000 0.125000 0.250000 La\n0.875000 0.625000 0.750000 La\n0.375000 0.625000 0.250000 La\n0.875000 0.625000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.375000 0.125000 0.750000 La\n0.875000 0.125000 0.250000 La\n0.173326 0.426737 0.246010 Nb\n0.673326 0.427315 0.746588 Nb\n0.072685 0.826674 0.253412 Nb\n0.177315 0.930727 0.253990 Nb\n0.573263 0.819273 0.746588 Nb\n0.676737 0.923326 0.746010 Nb\n0.569273 0.322685 0.746010 Nb\n0.680727 0.926737 0.253412 Nb\n0.069273 0.323263 0.246588 Nb\n0.180727 0.927315 0.753990 Nb\n0.176737 0.430727 0.753412 Nb\n0.073263 0.326674 0.753990 Nb\n0.572685 0.319273 0.246010 Nb\n0.677315 0.423326 0.246588 Nb\n0.076674 0.822685 0.753412 Nb\n0.576674 0.823263 0.253990 Nb\n0.001182 0.498818 0.000000 Ag\n0.501182 0.501182 0.502363 Ag\n0.998818 0.998818 0.497637 Ag\n0.251182 0.248818 0.500000 Ag\n0.498818 0.001182 0.000000 Ag\n0.751182 0.251182 0.002363 Ag\n0.248818 0.748818 0.997637 Ag\n0.748818 0.751182 0.500000 Ag\n0.414519 0.417660 0.496745 O\n0.082226 0.585481 0.003142 O\n0.216620 0.465861 0.244716 O\n0.117329 0.375000 0.242329 O\n0.617329 0.375000 0.742329 O\n0.716620 0.471905 0.750759 O\n0.582226 0.579085 0.496745 O\n0.914519 0.417774 0.996858 O\n0.625000 0.867329 0.742329 O\n0.534139 0.778854 0.750759 O\n0.715861 0.966620 0.744716 O\n0.167219 0.667219 0.500000 O\n0.583354 0.083354 0.500000 O\n0.917219 0.917219 0.000000 O\n0.332781 0.832781 0.500000 O\n0.416646 0.916646 0.500000 O\n0.082781 0.082781 0.000000 O\n0.833354 0.833354 0.000000 O\n0.666646 0.666646 0.000000 O\n0.028095 0.783380 0.249241 O\n0.221905 0.971146 0.255284 O\n0.125000 0.882671 0.257671 O\n0.420915 0.917660 0.003142 O\n0.829085 0.332226 0.996745 O\n0.082340 0.085481 0.503255 O\n0.167660 0.170915 0.503142 O\n0.528854 0.278095 0.744716 O\n0.721146 0.965861 0.249241 O\n0.132671 0.875000 0.757671 O\n0.632671 0.875000 0.257671 O\n0.028854 0.284139 0.250759 O\n0.221146 0.971905 0.755284 O\n0.667660 0.164519 0.996745 O\n0.582340 0.079085 0.996858 O\n0.920915 0.917774 0.503255 O\n0.329085 0.332340 0.496858 O\n0.625000 0.367329 0.242329 O\n0.528095 0.278854 0.244716 O\n0.721905 0.466620 0.250759 O\n0.916646 0.416646 0.500000 O\n0.083354 0.583354 0.500000 O\n0.166646 0.166646 0.000000 O\n0.667219 0.167219 0.500000 O\n0.333354 0.333354 0.000000 O\n0.832781 0.332781 0.500000 O\n0.417219 0.417219 0.000000 O\n0.582781 0.582781 0.000000 O\n0.215861 0.471146 0.749241 O\n0.034139 0.283380 0.755284 O\n0.125000 0.382671 0.757671 O\n0.835481 0.832226 0.503142 O\n0.167774 0.670915 0.003255 O\n0.033380 0.778095 0.749241 O\n0.533380 0.784139 0.255284 O\n0.667774 0.664519 0.496858 O\n0.335481 0.832340 0.003255 O\n",
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"nelements": 4,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-La-Nb-O",
"density": 5.322668826948682,
"density_atomic": 0.06474549673868131,
"volume": 1359.1678870760074,
"volume_molar": 9.301250377776705,
"formula_full": "La8 Nb16 Ag8 O56",
"formula_reduced": "LaNb2AgO7",
"formula_anonymous": "ABC2D7",
"energy": -755.58060546,
"energy_per_atom": -8.586143243863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.10860546,
"band_gap": 1.1368999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0322266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.959000Z",
"spacegroup": 142
},
{
"id": "mp-8226",
"created_at": "2022-09-04T14:46:07.572450Z",
"structure_string": "Th2 N2 F2\n1.0\n6.930664 -2.008197 0.000000\n6.930664 2.008197 0.000000\n6.348778 0.000000 3.429281\nTh N F\n2 2 2\ndirect\n0.738063 0.738063 0.738063 Th\n0.261937 0.261937 0.261937 Th\n0.622946 0.622946 0.622946 N\n0.377054 0.377054 0.377054 N\n0.131138 0.131138 0.131138 F\n0.868862 0.868862 0.868862 F\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "F-N-Th",
"density": 9.221073242932766,
"density_atomic": 0.06285459361707578,
"volume": 95.45841687488014,
"volume_molar": 9.581067052454792,
"formula_full": "Th2 N2 F2",
"formula_reduced": "ThNF",
"formula_anonymous": "ABC",
"energy": -53.99070528,
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"updated_at": "2021-11-28T01:37:22.127000Z",
"spacegroup": 166
}
]
}