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{
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"results": [
{
"id": "mp-1222210",
"created_at": "2022-09-04T14:42:43.111807Z",
"structure_string": "Mg1 Co4 O8\n1.0\n0.000000 4.115726 4.115726\n4.115726 0.000000 4.115726\n4.115726 4.115726 0.000000\nMg Co O\n1 4 8\ndirect\n0.250000 0.250000 0.250000 Mg\n0.626747 0.626747 0.119760 Co\n0.626747 0.119760 0.626747 Co\n0.119760 0.626747 0.626747 Co\n0.626747 0.626747 0.626747 Co\n0.859877 0.859877 0.420369 O\n0.859877 0.420369 0.859877 O\n0.420369 0.859877 0.859877 O\n0.859877 0.859877 0.859877 O\n0.389227 0.389227 0.832320 O\n0.389227 0.832320 0.389227 O\n0.832320 0.389227 0.389227 O\n0.389227 0.389227 0.389227 O\n",
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{
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"structure_string": "Li4 Fe2 F10\n1.0\n2.551900 5.176077 0.000000\n-2.551900 5.176077 0.000000\n0.000000 2.689332 6.745920\nLi Fe F\n4 2 10\ndirect\n0.372491 0.341694 0.746335 Li\n0.341694 0.372491 0.246335 Li\n0.658306 0.627509 0.753665 Li\n0.627509 0.658306 0.253665 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.594856 0.235611 0.956679 F\n0.235611 0.594856 0.456679 F\n0.669203 0.971864 0.645456 F\n0.028136 0.330797 0.854544 F\n0.971864 0.669203 0.145456 F\n0.330797 0.028136 0.354544 F\n0.764389 0.405144 0.543321 F\n0.177641 0.822359 0.750000 F\n0.405144 0.764389 0.043321 F\n0.822359 0.177641 0.250000 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08978099624177585,
"volume": 178.2114330399362,
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"formula_full": "Li4 Fe2 F10",
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"spacegroup": 15
},
{
"id": "mp-557510",
"created_at": "2022-09-04T14:42:43.123380Z",
"structure_string": "Cu3 Te1 S3 Cl1\n1.0\n4.039986 -3.705189 0.000000\n4.039986 3.705189 0.000000\n0.641849 0.000000 5.444074\nCu Te S Cl\n3 1 3 1\ndirect\n0.229244 0.229244 0.804022 Cu\n0.229244 0.804022 0.229244 Cu\n0.804022 0.229244 0.229244 Cu\n0.747591 0.747591 0.747591 Te\n0.528203 0.028585 0.028585 S\n0.028585 0.528203 0.028585 S\n0.028585 0.028585 0.528203 S\n0.431857 0.431857 0.431857 Cl\n",
"nsites": 8,
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],
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"volume": 162.98372585084005,
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"formula_full": "Cu3 Te1 S3 Cl1",
"formula_reduced": "Cu3TeS3Cl",
"formula_anonymous": "ABC3D3",
"energy": -33.53412106,
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"spacegroup": 160
},
{
"id": "mp-1176169",
"created_at": "2022-09-04T14:42:43.132466Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.961886 0.000000 0.000000\n1.458782 6.357591 0.000000\n0.636396 0.374904 15.455456\nLi Mn Co O\n9 2 5 16\ndirect\n0.936108 0.124895 0.811739 Li\n0.186058 0.625210 0.561329 Li\n0.443441 0.126398 0.314442 Li\n0.559082 0.875601 0.686876 Li\n0.803207 0.383481 0.437824 Li\n0.070663 0.860347 0.189002 Li\n0.701310 0.621428 0.069676 Li\n0.303699 0.379079 0.933674 Li\n0.731990 0.510558 0.246578 Li\n0.005074 0.998912 0.000598 Mn\n0.376900 0.259082 0.129842 Mn\n0.245008 0.493763 0.749171 Co\n0.503768 0.999631 0.498450 Co\n0.877748 0.242753 0.625064 Co\n0.125871 0.742252 0.370281 Co\n0.627275 0.751924 0.872959 Co\n0.438954 0.058975 0.911418 O\n0.707397 0.545875 0.659796 O\n0.986895 0.038859 0.407023 O\n0.081970 0.803305 0.786665 O\n0.361235 0.293644 0.532922 O\n0.559153 0.812239 0.289471 O\n0.226426 0.541207 0.152889 O\n0.873232 0.296793 0.042057 O\n0.390348 0.192922 0.713862 O\n0.681451 0.707597 0.465910 O\n0.891830 0.196101 0.208482 O\n0.026308 0.949241 0.590688 O\n0.263179 0.471874 0.350405 O\n0.563838 0.952762 0.091468 O\n0.167873 0.697873 0.961539 O\n0.782713 0.445420 0.837897 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.125204924542954,
"density_atomic": 0.10995303741146542,
"volume": 291.033342537413,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.15539383,
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"spacegroup": 1
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{
"id": "mp-1208540",
"created_at": "2022-09-04T14:42:43.134919Z",
"structure_string": "Tb4 Al18 Rh6\n1.0\n3.815744 -6.526849 0.000000\n3.815744 6.526849 0.000000\n0.000000 0.000000 9.497425\nTb Al Rh\n4 18 6\ndirect\n0.994672 0.670212 0.250000 Tb\n0.005328 0.329788 0.750000 Tb\n0.670212 0.994672 0.250000 Tb\n0.329788 0.005328 0.750000 Tb\n0.127755 0.127755 0.250000 Al\n0.872245 0.872245 0.750000 Al\n0.001511 0.335085 0.073892 Al\n0.998489 0.664915 0.926108 Al\n0.998489 0.664915 0.573892 Al\n0.335085 0.001511 0.426108 Al\n0.001511 0.335085 0.426108 Al\n0.664915 0.998489 0.573892 Al\n0.664915 0.998489 0.926108 Al\n0.335085 0.001511 0.073892 Al\n0.333321 0.333321 0.550188 Al\n0.666679 0.666679 0.449812 Al\n0.666679 0.666679 0.050188 Al\n0.333321 0.333321 0.949812 Al\n0.338768 0.548074 0.250000 Al\n0.661232 0.451926 0.750000 Al\n0.548074 0.338768 0.250000 Al\n0.451926 0.661232 0.750000 Al\n0.671910 0.328090 0.000000 Rh\n0.328090 0.671910 0.000000 Rh\n0.328090 0.671910 0.500000 Rh\n0.671910 0.328090 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
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"elements": [
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"Al",
"Rh"
],
"chemical_system": "Al-Rh-Tb",
"density": 6.103523043219242,
"density_atomic": 0.05918877718069429,
"volume": 473.06265366017413,
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"formula_full": "Tb4 Al18 Rh6",
"formula_reduced": "Tb2(Al3Rh)3",
"formula_anonymous": "A2B3C9",
"energy": -153.47673568,
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"spacegroup": 63
},
{
"id": "mp-767945",
"created_at": "2022-09-04T14:42:43.138842Z",
"structure_string": "Mg7 Co17 O32\n1.0\n2.897003 5.013966 0.000000\n-2.897003 5.013966 0.000000\n0.000000 3.538488 18.937977\nMg Co O\n7 17 32\ndirect\n0.625216 0.625216 0.625135 Mg\n0.750234 0.750234 0.751021 Mg\n0.374784 0.374784 0.374865 Mg\n0.249766 0.249766 0.248979 Mg\n0.500000 0.500000 0.500000 Mg\n0.876430 0.876430 0.876027 Mg\n0.123570 0.123570 0.123973 Mg\n0.100645 0.100645 0.716834 Co\n0.149342 0.149342 0.533635 Co\n0.400922 0.400922 0.783351 Co\n0.625090 0.124797 0.625167 Co\n0.124797 0.625090 0.625167 Co\n0.374910 0.875203 0.374833 Co\n0.875203 0.374910 0.374833 Co\n0.850658 0.850658 0.466365 Co\n0.899355 0.899355 0.283166 Co\n0.122578 0.626508 0.123967 Co\n0.626508 0.122578 0.123967 Co\n0.599078 0.599078 0.216649 Co\n0.349047 0.349047 0.969182 Co\n0.000000 0.000000 0.000000 Co\n0.650953 0.650953 0.030818 Co\n0.877422 0.373492 0.876033 Co\n0.373492 0.877422 0.876033 Co\n0.309569 0.792054 0.566487 O\n0.792054 0.309569 0.566487 O\n0.940089 0.458283 0.684101 O\n0.458283 0.940089 0.684101 O\n0.932529 0.932529 0.681088 O\n0.820205 0.820205 0.568368 O\n0.682750 0.682750 0.430677 O\n0.429776 0.429776 0.681868 O\n0.317250 0.317250 0.569323 O\n0.179795 0.179795 0.431632 O\n0.059911 0.541717 0.315899 O\n0.541717 0.059911 0.315899 O\n0.690431 0.207946 0.433513 O\n0.207946 0.690431 0.433513 O\n0.570224 0.570224 0.318132 O\n0.433662 0.433662 0.179591 O\n0.319759 0.319759 0.070428 O\n0.067471 0.067471 0.318912 O\n0.826809 0.826809 0.065253 O\n0.929781 0.929781 0.181149 O\n0.818710 0.276351 0.062125 O\n0.276351 0.818710 0.062125 O\n0.955428 0.441448 0.182278 O\n0.441448 0.955428 0.182278 O\n0.181290 0.723649 0.937875 O\n0.723649 0.181290 0.937875 O\n0.173191 0.173191 0.934747 O\n0.070219 0.070219 0.818851 O\n0.566338 0.566338 0.820409 O\n0.680241 0.680241 0.929572 O\n0.558552 0.044572 0.817722 O\n0.044572 0.558552 0.817722 O\n",
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{
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"structure_string": "Sc4 Co4 Sn4\n1.0\n4.442464 0.000000 0.000000\n0.000000 6.890200 0.000000\n0.000000 0.000000 7.155297\nSc Co Sn\n4 4 4\ndirect\n0.250000 0.979935 0.789198 Sc\n0.250000 0.479935 0.710802 Sc\n0.750000 0.020065 0.210802 Sc\n0.750000 0.520065 0.289198 Sc\n0.250000 0.149013 0.450507 Co\n0.250000 0.649013 0.049493 Co\n0.750000 0.850987 0.549493 Co\n0.750000 0.350987 0.950507 Co\n0.250000 0.783261 0.387002 Sn\n0.250000 0.283261 0.112998 Sn\n0.750000 0.216739 0.612998 Sn\n0.750000 0.716739 0.887002 Sn\n",
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"formula_full": "Sc4 Co4 Sn4",
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{
"id": "mp-1211674",
"created_at": "2022-09-04T14:42:43.213220Z",
"structure_string": "Li3 P1 F6\n1.0\n-1.692319 -5.064900 0.520892\n-3.403999 6.063792 -0.313436\n0.052652 0.771802 -6.069634\nLi P F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 P\n0.032699 0.288129 0.842097 F\n0.967301 0.711871 0.157903 F\n0.812737 0.783641 0.733329 F\n0.187263 0.216359 0.266671 F\n0.525080 0.776141 0.056708 F\n0.474920 0.223859 0.943292 F\n",
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"formula_full": "Li3 P1 F6",
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{
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"structure_string": "In4 Ag2\n1.0\n-3.749607 3.749607 2.745623\n3.749607 -3.749607 2.745623\n3.749607 3.749607 -2.745623\nIn Ag\n4 2\ndirect\n0.149045 0.649045 0.798090 In\n0.649045 0.850955 0.500000 In\n0.350955 0.149045 0.500000 In\n0.850955 0.350955 0.201910 In\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
"id": "mp-1208599",
"created_at": "2022-09-04T14:42:43.283402Z",
"structure_string": "Sr2 Li2 Ti2 F12\n1.0\n2.665048 -4.615998 0.000000\n2.665048 4.615998 0.000000\n0.000000 0.000000 10.533662\nSr Li Ti F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.642797 0.012394 0.643739 F\n0.357203 0.987606 0.356261 F\n0.987606 0.630403 0.643739 F\n0.642797 0.630403 0.856261 F\n0.012394 0.369597 0.356261 F\n0.357203 0.369597 0.143739 F\n0.369597 0.357203 0.643739 F\n0.987606 0.357203 0.856261 F\n0.630403 0.642797 0.356261 F\n0.012394 0.642797 0.143739 F\n0.369597 0.012394 0.856261 F\n0.630403 0.987606 0.143739 F\n",
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{
"id": "mp-1522773",
"created_at": "2022-09-04T14:42:43.982482Z",
"structure_string": "K1 Ce1 Nb2 O6\n1.0\n-0.000000 -4.051466 -4.051466\n4.051466 -0.000000 -4.051466\n4.051466 -4.051466 0.000000\nK Ce Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 -0.000000 K\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ce-K-Nb-O",
"density": 5.7557978370936125,
"density_atomic": 0.07518538161389837,
"volume": 133.00457862079207,
"volume_molar": 8.009722941788967,
"formula_full": "K1 Ce1 Nb2 O6",
"formula_reduced": "KCeNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.81429664,
"energy_per_atom": -8.681429664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.69229664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0821821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.709000Z",
"spacegroup": 225
},
{
"id": "mp-1223220",
"created_at": "2022-09-04T14:42:43.136812Z",
"structure_string": "La4 Th2 Ta2 Cl6 O12\n1.0\n5.483680 0.000000 0.000000\n0.000000 9.404334 0.000000\n0.000000 4.638791 8.216528\nLa Th Ta Cl O\n4 2 2 6 12\ndirect\n0.000000 0.321516 0.083241 La\n0.500000 0.407712 0.689536 La\n0.500000 0.908368 0.405763 La\n0.500000 0.682740 0.911236 La\n0.000000 0.585038 0.325736 Th\n0.000000 0.083467 0.586050 Th\n0.500000 0.334979 0.333006 Ta\n0.000000 0.666527 0.665661 Ta\n0.000000 0.946340 0.238526 Cl\n0.000000 0.812484 0.951972 Cl\n0.000000 0.234635 0.807428 Cl\n0.500000 0.053486 0.756215 Cl\n0.500000 0.189007 0.054164 Cl\n0.500000 0.758519 0.190968 Cl\n0.231354 0.634961 0.517282 O\n0.230851 0.847546 0.634097 O\n0.236061 0.523917 0.837993 O\n0.740853 0.365691 0.477147 O\n0.737929 0.155747 0.370426 O\n0.739018 0.479729 0.163304 O\n0.259147 0.365691 0.477147 O\n0.262071 0.155747 0.370426 O\n0.260982 0.479729 0.163304 O\n0.768646 0.634961 0.517282 O\n0.769149 0.847546 0.634097 O\n0.763939 0.523917 0.837993 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Th",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-La-O-Ta-Th",
"density": 7.000291360333264,
"density_atomic": 0.06135993061760918,
"volume": 423.729292688256,
"volume_molar": 9.81445171039968,
"formula_full": "La4 Th2 Ta2 Cl6 O12",
"formula_reduced": "La2ThTa(ClO2)3",
"formula_anonymous": "ABC2D3E6",
"energy": -223.02519044,
"energy_per_atom": -8.577891939999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.09719044,
"band_gap": 4.0531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.704000Z",
"spacegroup": 6
}
]
}