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{
"id": "mp-22389",
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{
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{
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"structure_string": "Ta6 Co2 S12\n1.0\n2.884228 -4.995630 0.000000\n2.884228 4.995630 0.000000\n0.000000 0.000000 11.847298\nTa Co S\n6 2 12\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.502021 Ta\n0.666667 0.333333 0.002021 Ta\n0.666667 0.333333 0.497979 Ta\n0.333333 0.666667 0.997979 Ta\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.332009 0.998847 0.131977 S\n0.001153 0.333162 0.131977 S\n0.667991 0.001153 0.631977 S\n0.998847 0.332009 0.868023 S\n0.666838 0.667991 0.131977 S\n0.998847 0.666838 0.631977 S\n0.333162 0.001153 0.868023 S\n0.001153 0.667991 0.368023 S\n0.333162 0.332009 0.631977 S\n0.666838 0.998847 0.368023 S\n0.667991 0.666838 0.868023 S\n0.332009 0.333162 0.368023 S\n",
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{
"id": "mp-1227625",
"created_at": "2022-09-04T14:46:59.829436Z",
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"formula_full": "Ca3 Tl4 O9",
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{
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"created_at": "2022-09-04T14:41:36.630555Z",
"structure_string": "Ce1 Y1 Fe4\n1.0\n0.000000 3.649836 3.649836\n3.649836 0.000000 3.649836\n3.649836 3.649836 0.000000\nCe Y Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Y\n0.624414 0.624414 0.126758 Fe\n0.624414 0.126758 0.624414 Fe\n0.126758 0.624414 0.624414 Fe\n0.624414 0.624414 0.624414 Fe\n",
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{
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"created_at": "2022-09-04T14:45:07.572697Z",
"structure_string": "Mn23 B3 C3\n1.0\n6.392366 -3.704030 0.000000\n6.392366 3.704030 0.000000\n4.246081 0.000000 6.045906\nMn B C\n23 3 3\ndirect\n0.378938 0.378938 0.378938 Mn\n0.382995 0.382995 0.854716 Mn\n0.854716 0.382995 0.382995 Mn\n0.382995 0.854716 0.382995 Mn\n0.617189 0.617189 0.617189 Mn\n0.620093 0.620093 0.142259 Mn\n0.142259 0.620093 0.620093 Mn\n0.620093 0.142259 0.620093 Mn\n0.001293 0.346095 0.001293 Mn\n0.346095 0.001293 0.001293 Mn\n0.001293 0.001293 0.346095 Mn\n0.342464 0.993606 0.660235 Mn\n0.993606 0.342464 0.660235 Mn\n0.001144 0.001144 0.664074 Mn\n0.660235 0.993606 0.342464 Mn\n0.664074 0.001144 0.001144 Mn\n0.660235 0.342464 0.993606 Mn\n0.001144 0.664074 0.001144 Mn\n0.993606 0.660235 0.342464 Mn\n0.342464 0.660235 0.993606 Mn\n0.006990 0.006990 0.006990 Mn\n0.248335 0.248335 0.248335 Mn\n0.748409 0.748409 0.748409 Mn\n0.271859 0.725508 0.271859 B\n0.725508 0.271859 0.271859 B\n0.271859 0.271859 0.725508 B\n0.722259 0.275591 0.722259 C\n0.275591 0.722259 0.722259 C\n0.722259 0.722259 0.275591 C\n",
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{
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"structure_string": "Zr3 Co9 B6\n1.0\n3.883199 -4.223860 0.000000\n3.883199 4.223860 0.000000\n-0.711205 0.000000 5.693366\nZr Co B\n3 9 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.669688 0.669688 0.669688 Zr\n0.330312 0.330312 0.330312 Zr\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.693260 0.195772 0.693260 Co\n0.693260 0.693260 0.195772 Co\n0.195772 0.693260 0.693260 Co\n0.306740 0.804228 0.306740 Co\n0.306740 0.306740 0.804228 Co\n0.804228 0.306740 0.306740 Co\n0.624494 0.375506 0.000000 B\n0.000000 0.624494 0.375506 B\n0.375506 0.000000 0.624494 B\n0.000000 0.375506 0.624494 B\n0.624494 0.000000 0.375506 B\n0.375506 0.624494 0.000000 B\n",
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{
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"structure_string": "Cr2 Mo2 As4\n1.0\n3.406423 0.000000 0.000000\n0.000000 5.904642 0.000000\n0.000000 0.000000 6.364107\nCr Mo As\n2 2 4\ndirect\n0.000000 0.505207 0.436713 Cr\n0.000000 0.005207 0.563287 Cr\n0.500000 0.495244 0.056314 Mo\n0.500000 0.995244 0.943686 Mo\n0.500000 0.305682 0.668276 As\n0.500000 0.805682 0.331724 As\n0.000000 0.693868 0.812397 As\n0.000000 0.193868 0.187603 As\n",
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{
"id": "mp-1228585",
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"structure_string": "Ba4 Ta10 Co1 O30\n1.0\n-3.954234 5.169213 7.617284\n3.954234 -5.169213 7.617284\n3.954234 5.169213 -7.617284\nBa Ta Co O\n4 10 1 30\ndirect\n0.256853 0.756853 0.500000 Ba\n0.244257 0.244257 0.000000 Ba\n0.654025 0.654025 0.000000 Ba\n0.652396 0.152396 0.500000 Ba\n0.450916 0.200626 0.749709 Ta\n0.450916 0.701207 0.250291 Ta\n0.009299 0.577760 0.932625 Ta\n0.009299 0.076675 0.431539 Ta\n0.645136 0.577760 0.568461 Ta\n0.645136 0.076675 0.067375 Ta\n0.264287 0.332296 0.436705 Ta\n0.264287 0.827582 0.931992 Ta\n0.895590 0.827582 0.563295 Ta\n0.895590 0.332296 0.068008 Ta\n0.973595 0.973595 0.000000 Co\n0.122497 0.847036 0.724539 O\n0.122497 0.397958 0.275461 O\n0.082466 0.737434 0.921319 O\n0.082466 0.161147 0.345032 O\n0.816114 0.737434 0.654968 O\n0.816114 0.161147 0.078681 O\n0.261176 0.571828 0.689348 O\n0.228062 0.082753 0.145309 O\n0.882481 0.571828 0.310652 O\n0.937444 0.082753 0.854691 O\n0.413596 0.806783 0.130187 O\n0.413596 0.283408 0.606813 O\n0.676596 0.806783 0.393187 O\n0.676596 0.283408 0.869813 O\n0.778281 0.525450 0.747169 O\n0.778281 0.031111 0.252831 O\n0.446272 0.946272 0.500000 O\n0.455773 0.455773 0.000000 O\n0.003789 0.327084 0.676705 O\n0.983826 0.804594 0.179231 O\n0.650379 0.327084 0.323295 O\n0.625363 0.804594 0.820769 O\n0.446940 0.435857 0.485819 O\n0.446940 0.961121 0.011083 O\n0.950038 0.961121 0.514181 O\n0.950038 0.435857 0.988917 O\n0.223913 0.603967 0.117883 O\n0.223913 0.106030 0.619946 O\n0.486084 0.603967 0.380054 O\n0.486084 0.106030 0.882117 O\n",
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{
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"structure_string": "Pr4 Ni4 Sn4 H4\n1.0\n4.409683 0.000000 0.000000\n0.000000 7.288133 0.000000\n0.000000 0.000000 8.541896\nPr Ni Sn H\n4 4 4 4\ndirect\n0.750000 0.013233 0.689002 Pr\n0.250000 0.986767 0.310998 Pr\n0.250000 0.486767 0.189002 Pr\n0.750000 0.513233 0.810998 Pr\n0.750000 0.780980 0.098904 Ni\n0.250000 0.219020 0.901096 Ni\n0.250000 0.719020 0.598904 Ni\n0.750000 0.280980 0.401096 Ni\n0.750000 0.657842 0.431536 Sn\n0.250000 0.342158 0.568464 Sn\n0.250000 0.842158 0.931536 Sn\n0.750000 0.157842 0.068464 Sn\n0.250000 0.438173 0.919279 H\n0.750000 0.561827 0.080721 H\n0.750000 0.061827 0.419279 H\n0.250000 0.938173 0.580721 H\n",
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{
"id": "mp-1233758",
"created_at": "2022-09-04T14:45:13.202144Z",
"structure_string": "Mg1 Tl4 Ni4 O12\n1.0\n5.679462 -0.365466 -0.646543\n-0.365140 5.568197 0.332062\n-0.820339 0.368938 8.767841\nMg Tl Ni O\n1 4 4 12\ndirect\n0.249245 0.439392 0.874316 Mg\n0.472008 0.500502 0.242847 Tl\n0.003547 0.970127 0.713461 Tl\n0.596592 0.414049 0.660052 Tl\n0.004835 0.033677 0.233490 Tl\n0.437779 0.994947 0.030303 Ni\n0.571009 0.989364 0.451968 Ni\n0.051145 0.526984 0.460025 Ni\n0.890132 0.551585 0.030001 Ni\n0.716947 0.322720 0.443062 O\n0.579844 0.322493 0.978932 O\n0.204361 0.335280 0.652695 O\n0.906579 0.851266 0.461341 O\n0.718658 0.807993 0.104511 O\n0.402848 0.064658 0.245720 O\n0.134596 0.108065 0.952694 O\n0.612965 0.001775 0.671814 O\n0.917006 0.581988 0.804172 O\n0.262551 0.679252 0.032578 O\n0.042134 0.421534 0.247197 O\n0.400219 0.677587 0.458819 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Tl",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Tl",
"density": 7.726413658747325,
"density_atomic": 0.07702325558490762,
"volume": 272.6449283470025,
"volume_molar": 7.818600647646492,
"formula_full": "Mg1 Tl4 Ni4 O12",
"formula_reduced": "MgTl4(NiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -116.15581753,
"energy_per_atom": -5.531229406190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.74781753,
"band_gap": 0.2132000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.581000Z",
"spacegroup": 1
},
{
"id": "mp-16302",
"created_at": "2022-09-04T14:44:19.824697Z",
"structure_string": "Tb24 O44\n1.0\n6.711527 0.000000 0.000000\n2.090193 11.834197 0.000000\n1.896506 3.189252 12.225507\nTb O\n24 44\ndirect\n0.726607 0.070589 0.478915 Tb\n0.273393 0.929411 0.521085 Tb\n0.194125 0.251565 0.466112 Tb\n0.805875 0.748435 0.533888 Tb\n0.659882 0.411372 0.404512 Tb\n0.340118 0.588628 0.595488 Tb\n0.104720 0.579270 0.346437 Tb\n0.895280 0.420730 0.653563 Tb\n0.569846 0.729189 0.299982 Tb\n0.430154 0.270811 0.700018 Tb\n0.056112 0.908593 0.276987 Tb\n0.943888 0.091407 0.723013 Tb\n0.226735 0.080524 0.006018 Tb\n0.773265 0.919476 0.993982 Tb\n0.657482 0.242870 0.959705 Tb\n0.342518 0.757130 0.040295 Tb\n0.128760 0.397181 0.911143 Tb\n0.871240 0.602819 0.088857 Tb\n0.581743 0.564893 0.858722 Tb\n0.418257 0.435107 0.141278 Tb\n0.087356 0.764512 0.803118 Tb\n0.912644 0.235488 0.196882 Tb\n0.510315 0.920600 0.761650 Tb\n0.489685 0.079400 0.238350 Tb\n0.569393 0.063871 0.061697 O\n0.430607 0.936129 0.938303 O\n0.018814 0.093531 0.540014 O\n0.981186 0.906469 0.459986 O\n0.742339 0.422141 0.210813 O\n0.257661 0.577859 0.789187 O\n0.409948 0.747005 0.847615 O\n0.590052 0.252995 0.152385 O\n0.087845 0.754908 0.623347 O\n0.912155 0.245092 0.376653 O\n0.814898 0.404185 0.839309 O\n0.185102 0.595815 0.160691 O\n0.820415 0.909344 0.813484 O\n0.179585 0.090656 0.186516 O\n0.596116 0.903165 0.584719 O\n0.403884 0.096835 0.415281 O\n0.620966 0.098954 0.672386 O\n0.912525 0.591519 0.896010 O\n0.741986 0.255413 0.771991 O\n0.258014 0.744587 0.228009 O\n0.417646 0.577769 0.409873 O\n0.582354 0.422231 0.590127 O\n0.959006 0.077087 0.905493 O\n0.040994 0.922913 0.094507 O\n0.351233 0.231841 0.884738 O\n0.648767 0.768159 0.115262 O\n0.131745 0.247325 0.648054 O\n0.868255 0.752675 0.351946 O\n0.032724 0.578814 0.533406 O\n0.967276 0.421186 0.466594 O\n0.800148 0.567206 0.278781 O\n0.199852 0.432794 0.721219 O\n0.566494 0.588342 0.033415 O\n0.433506 0.411658 0.966585 O\n0.202527 0.944219 0.702686 O\n0.797473 0.055781 0.297314 O\n0.523259 0.246029 0.515532 O\n0.476741 0.753971 0.484468 O\n0.971115 0.240258 0.016144 O\n0.028885 0.759742 0.983856 O\n0.646971 0.600305 0.666614 O\n0.353029 0.399695 0.333386 O\n0.379034 0.901046 0.327614 O\n0.087475 0.408481 0.103990 O\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Tb",
"O"
],
"chemical_system": "O-Tb",
"density": 7.726553278742322,
"density_atomic": 0.07002964065238598,
"volume": 971.0174058658856,
"volume_molar": 8.599416909609431,
"formula_full": "Tb24 O44",
"formula_reduced": "Tb6O11",
"formula_anonymous": "A6B11",
"energy": -561.6249288299998,
"energy_per_atom": -8.25919012985294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.39692883,
"band_gap": 0.0112,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9979104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.974000Z",
"spacegroup": 2
}
]
}