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{
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"results": [
{
"id": "mp-1043413",
"created_at": "2022-09-04T14:43:39.057850Z",
"structure_string": "Sr4 Cr2 Cu4 O14\n1.0\n-2.580587 2.655392 12.536070\n2.580587 -2.655392 12.536070\n2.580587 2.655392 -12.536070\nSr Cr Cu O\n4 2 4 14\ndirect\n0.636584 0.624802 0.970927 Sr\n0.363416 0.334343 0.988218 Sr\n0.153875 0.124802 0.988218 Sr\n0.846125 0.834343 0.970927 Sr\n0.181637 0.797779 0.479416 Cr\n0.818363 0.297779 0.616142 Cr\n0.563306 0.038674 0.479889 Cu\n0.436694 0.916584 0.475368 Cu\n0.058785 0.538674 0.475368 Cu\n0.941215 0.416584 0.479889 Cu\n0.858790 0.654047 0.012837 O\n0.141210 0.154047 0.795257 O\n0.326009 0.303345 0.478423 O\n0.673991 0.152414 0.977336 O\n0.324922 0.803345 0.977336 O\n0.675078 0.652414 0.478423 O\n0.827838 0.805510 0.477536 O\n0.172162 0.649698 0.977672 O\n0.827975 0.305510 0.977672 O\n0.172025 0.149698 0.477536 O\n0.229285 0.646101 0.502916 O\n0.770715 0.273630 0.416816 O\n0.643185 0.146101 0.416816 O\n0.356815 0.773630 0.502916 O\n",
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"elements": [
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"density": 4.507110649198827,
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"volume": 343.61217813763596,
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"formula_full": "Sr4 Cr2 Cu4 O14",
"formula_reduced": "Sr2CrCu2O7",
"formula_anonymous": "AB2C2D7",
"energy": -156.57140056999998,
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"updated_at": "2021-11-28T01:36:21.247000Z",
"spacegroup": 46
},
{
"id": "mp-1189319",
"created_at": "2022-09-04T14:41:09.643381Z",
"structure_string": "Sr4 Cr2 Fe2 As2 O6\n1.0\n4.011576 0.000000 0.000000\n0.000000 4.011576 0.000000\n0.000000 0.000000 16.286073\nSr Cr Fe As O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.801544 Sr\n0.000000 0.500000 0.198456 Sr\n0.500000 0.000000 0.585024 Sr\n0.000000 0.500000 0.414976 Sr\n0.000000 0.500000 0.687825 Cr\n0.500000 0.000000 0.312175 Cr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.899563 As\n0.500000 0.000000 0.100437 As\n0.500000 0.500000 0.705277 O\n0.000000 0.000000 0.705277 O\n0.000000 0.000000 0.294723 O\n0.500000 0.500000 0.294723 O\n0.000000 0.500000 0.568853 O\n0.500000 0.000000 0.431147 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "As-Cr-Fe-O-Sr",
"density": 5.144695361478592,
"density_atomic": 0.06104829746899557,
"volume": 262.0875710436622,
"volume_molar": 9.864551526696461,
"formula_full": "Sr4 Cr2 Fe2 As2 O6",
"formula_reduced": "Sr2CrFeAsO3",
"formula_anonymous": "ABCD2E3",
"energy": -113.58620577,
"energy_per_atom": -7.099137860625,
"energy_above_hull": null,
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"energy_uncorrected": -100.95420577,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.319000Z",
"spacegroup": 129
},
{
"id": "mp-1274229",
"created_at": "2022-09-04T14:45:58.834776Z",
"structure_string": "Sr4 Cr2 Os2 O12\n1.0\n2.814380 -4.876315 0.000916\n2.816522 1.625753 4.536029\n-5.632418 -3.253563 4.536464\nSr Cr Os O\n4 2 2 12\ndirect\n0.001047 0.504505 0.749070 Sr\n0.499083 0.995457 0.251047 Sr\n0.998956 0.495598 0.250977 Sr\n0.501004 0.004511 0.749005 Sr\n0.999854 0.000012 0.499996 Cr\n0.499821 0.500024 0.999917 Cr\n0.499923 0.499967 0.499910 Os\n0.999982 0.000048 0.999978 Os\n0.731563 0.235191 0.521926 O\n0.216348 0.721658 0.024703 O\n0.235086 0.268314 0.477635 O\n0.722886 0.782635 0.974470 O\n0.052297 0.997865 0.752672 O\n0.543524 0.500511 0.251834 O\n0.268584 0.764872 0.478194 O\n0.783644 0.278292 0.975340 O\n0.764917 0.731626 0.522455 O\n0.277186 0.217293 0.025538 O\n0.947831 0.002122 0.247399 O\n0.456466 0.499500 0.747935 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-O-Os-Sr",
"density": 6.84341970740414,
"density_atomic": 0.0802629924716756,
"volume": 249.18084143271753,
"volume_molar": 7.503010509015325,
"formula_full": "Sr4 Cr2 Os2 O12",
"formula_reduced": "Sr2CrOsO6",
"formula_anonymous": "ABC2D6",
"energy": -157.06235832,
"energy_per_atom": -7.8531179159999995,
"energy_above_hull": null,
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"energy_uncorrected": -144.82035832,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:09.945000Z",
"spacegroup": 2
},
{
"id": "mp-1274754",
"created_at": "2022-09-04T14:43:56.462857Z",
"structure_string": "Sr4 Cr2 Os2 O12\n1.0\n-3.965894 -3.965881 0.000001\n0.000015 3.965866 -3.965859\n3.964970 -3.964953 -7.930814\nSr Cr Os O\n4 2 2 12\ndirect\n0.876030 0.752033 0.372026 Sr\n0.373914 0.747860 0.878221 Sr\n0.623974 0.247973 0.127973 Sr\n0.126081 0.252130 0.621797 Sr\n0.001453 0.002928 0.995602 Cr\n0.498537 0.997054 0.504458 Cr\n0.749989 0.499983 0.749999 Os\n0.250008 0.500017 0.249966 Os\n0.623126 0.749100 0.125030 O\n0.121848 0.748039 0.625841 O\n0.876887 0.250893 0.374969 O\n0.378209 0.251995 0.874144 O\n0.374018 0.250906 0.374969 O\n0.873761 0.252004 0.874145 O\n0.125961 0.749111 0.125026 O\n0.626214 0.748029 0.625834 O\n0.374021 0.748015 0.375028 O\n0.873754 0.747514 0.874210 O\n0.125974 0.251953 0.124983 O\n0.626240 0.252463 0.625777 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Os",
"O"
],
"chemical_system": "Cr-O-Os-Sr",
"density": 6.835761628831613,
"density_atomic": 0.08017317475931915,
"volume": 249.4599978114905,
"volume_molar": 7.511416104050438,
"formula_full": "Sr4 Cr2 Os2 O12",
"formula_reduced": "Sr2CrOsO6",
"formula_anonymous": "ABC2D6",
"energy": -153.48143327,
"energy_per_atom": -7.6740716634999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -141.23943327,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.446000Z",
"spacegroup": 166
},
{
"id": "mp-1046654",
"created_at": "2022-09-04T14:42:57.831190Z",
"structure_string": "Sr4 Cr2 S2 O6\n1.0\n3.993316 0.000000 0.000000\n0.000000 3.993316 0.000000\n0.000000 0.000000 14.668693\nSr Cr S O\n4 2 2 6\ndirect\n0.000000 0.500000 0.164672 Sr\n0.500000 0.000000 0.835328 Sr\n0.000000 0.500000 0.407882 Sr\n0.500000 0.000000 0.592118 Sr\n0.500000 0.000000 0.292720 Cr\n0.000000 0.500000 0.707280 Cr\n0.500000 0.000000 0.119830 S\n0.000000 0.500000 0.880170 S\n0.000000 0.000000 0.290018 O\n0.500000 0.500000 0.290018 O\n0.500000 0.500000 0.709982 O\n0.000000 0.000000 0.709982 O\n0.500000 0.000000 0.423463 O\n0.000000 0.500000 0.576537 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-S-Sr",
"density": 4.362966599327689,
"density_atomic": 0.05985070353556552,
"volume": 233.91537898432017,
"volume_molar": 10.0619381298023,
"formula_full": "Sr4 Cr2 S2 O6",
"formula_reduced": "Sr2CrSO3",
"formula_anonymous": "ABC2D3",
"energy": -98.05910474,
"energy_per_atom": -7.004221767142857,
"energy_above_hull": null,
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"energy_uncorrected": -88.93310474,
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"updated_at": "2021-11-28T01:36:10.057000Z",
"spacegroup": 129
},
{
"id": "mp-1282288",
"created_at": "2022-09-04T14:45:13.518069Z",
"structure_string": "Sr4 Cr2 W2 O12\n1.0\n-3.990143 -4.032206 0.000135\n0.000206 0.000061 -7.973475\n3.989883 -4.031906 -0.000072\nSr Cr W O\n4 2 2 12\ndirect\n0.499993 0.756287 0.999970 Sr\n0.000012 0.243797 0.500001 Sr\n0.500005 0.243702 0.999976 Sr\n0.999997 0.756192 0.500006 Sr\n0.999947 0.500040 0.000089 Cr\n0.500035 0.999989 0.499949 Cr\n0.499976 0.499993 0.500049 W\n0.000012 0.000032 0.999973 W\n0.253822 0.500013 0.745886 O\n0.748742 0.999983 0.251210 O\n0.746127 0.499993 0.254186 O\n0.251270 0.999983 0.748727 O\n0.247314 0.500005 0.247606 O\n0.749834 0.999978 0.749829 O\n0.752704 0.500000 0.752456 O\n0.250187 0.999992 0.250119 O\n0.999993 0.753614 0.000004 O\n0.500028 0.248590 0.499964 O\n0.000006 0.246435 0.000016 O\n0.499995 0.751384 0.499984 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Sr-W",
"density": 6.56403145646491,
"density_atomic": 0.07795635022124067,
"volume": 256.55382715121806,
"volume_molar": 7.725016298106725,
"formula_full": "Sr4 Cr2 W2 O12",
"formula_reduced": "Sr2CrWO6",
"formula_anonymous": "ABC2D6",
"energy": -166.62198945,
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"updated_at": "2021-11-28T01:36:56.038000Z",
"spacegroup": 123
},
{
"id": "mp-1207052",
"created_at": "2022-09-04T14:45:41.742663Z",
"structure_string": "Sr4 Cr2 W2 O12\n1.0\n-4.025439 -4.025428 0.000097\n0.000012 0.000182 -7.892419\n4.025435 -4.025423 0.000085\nSr Cr W O\n4 2 2 12\ndirect\n0.500003 0.749992 0.000000 Sr\n0.999999 0.250008 0.499997 Sr\n0.499998 0.250008 0.999999 Sr\n0.000001 0.749992 0.500002 Sr\n0.499998 0.000001 0.500000 Cr\n0.999999 0.499999 0.000007 Cr\n0.500000 0.500000 0.499999 W\n0.000000 0.000000 0.000000 W\n0.248513 0.500000 0.751487 O\n0.748511 0.000000 0.251489 O\n0.751487 0.500000 0.248513 O\n0.251489 0.000000 0.748510 O\n0.248514 0.500000 0.248513 O\n0.748512 0.000007 0.748511 O\n0.751486 0.500000 0.751486 O\n0.251489 0.999993 0.251488 O\n0.000008 0.753649 0.000007 O\n0.499999 0.253647 0.499999 O\n0.999992 0.246351 0.999993 O\n0.500001 0.746353 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-O-Sr-W",
"density": 6.583914689350159,
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"volume": 255.77904197651023,
"volume_molar": 7.701686971202466,
"formula_full": "Sr4 Cr2 W2 O12",
"formula_reduced": "Sr2CrWO6",
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"energy": -166.67816379,
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"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.341000Z",
"spacegroup": 225
},
{
"id": "mp-1208703",
"created_at": "2022-09-04T14:42:45.570139Z",
"structure_string": "Sr4 Cr3 O10\n1.0\n-1.936150 1.936150 14.195695\n1.936150 -1.936150 14.195695\n1.936150 1.936150 -14.195695\nSr Cr O\n4 3 10\ndirect\n0.297459 0.297459 0.000000 Sr\n0.702541 0.702541 0.000000 Sr\n0.432716 0.432716 0.000000 Sr\n0.567284 0.567284 0.000000 Sr\n0.139295 0.139295 0.000000 Cr\n0.860705 0.860705 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.208653 0.208653 0.000000 O\n0.791347 0.791347 0.000000 O\n0.636174 0.136174 0.500000 O\n0.363826 0.863826 0.500000 O\n0.136174 0.636174 0.500000 O\n0.863826 0.363826 0.500000 O\n0.066065 0.066065 0.000000 O\n0.933935 0.933935 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Sr",
"density": 5.199122291861139,
"density_atomic": 0.07986459050641681,
"volume": 212.86029130311658,
"volume_molar": 7.540439037893952,
"formula_full": "Sr4 Cr3 O10",
"formula_reduced": "Sr4Cr3O10",
"formula_anonymous": "A3B4C10",
"energy": -130.10026036,
"energy_per_atom": -7.652956491764705,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:59.153000Z",
"spacegroup": 139
},
{
"id": "mp-1046770",
"created_at": "2022-09-04T14:41:02.565148Z",
"structure_string": "Sr4 Cr4 Ga2 O14\n1.0\n-2.647042 2.680655 12.372690\n2.647042 -2.680655 12.372690\n2.647042 2.680655 -12.372690\nSr Cr Ga O\n4 4 2 14\ndirect\n0.335805 0.840661 0.488144 Sr\n0.664195 0.152339 0.504856 Sr\n0.852517 0.340661 0.504856 Sr\n0.147483 0.652339 0.488144 Sr\n0.571028 0.569411 0.991839 Cr\n0.922428 0.920811 0.991839 Cr\n0.077572 0.069411 0.998383 Cr\n0.428972 0.420811 0.998383 Cr\n0.680102 0.794554 0.974656 Ga\n0.319898 0.294554 0.114452 Ga\n0.175795 0.169371 0.498965 O\n0.648219 0.154823 0.303042 O\n0.170407 0.669371 0.993576 O\n0.147674 0.160987 0.952706 O\n0.327084 0.323941 0.492845 O\n0.331096 0.823941 0.996857 O\n0.351781 0.654823 0.506605 O\n0.829593 0.823170 0.498965 O\n0.824205 0.323170 0.993576 O\n0.708281 0.660987 0.013313 O\n0.852326 0.805032 0.013313 O\n0.291719 0.305032 0.952706 O\n0.672916 0.165761 0.996857 O\n0.668904 0.665761 0.492845 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.359211849401688,
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"volume": 351.176850188363,
"volume_molar": 8.811818431198976,
"formula_full": "Sr4 Cr4 Ga2 O14",
"formula_reduced": "Sr2Cr2GaO7",
"formula_anonymous": "AB2C2D7",
"energy": -176.29469116,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.488000Z",
"spacegroup": 46
},
{
"id": "mp-1029838",
"created_at": "2022-09-04T14:40:37.026478Z",
"structure_string": "Sr4 Cr4 N8\n1.0\n6.015435 0.000000 -0.074074\n0.000000 7.405508 0.000000\n-2.262118 0.000000 5.451331\nSr Cr N\n4 4 8\ndirect\n0.325954 0.934118 0.686229 Sr\n0.674046 0.434118 0.813771 Sr\n0.674046 0.065882 0.313771 Sr\n0.325954 0.565882 0.186229 Sr\n0.110374 0.363757 0.576516 Cr\n0.889626 0.863757 0.923484 Cr\n0.889626 0.636243 0.423484 Cr\n0.110374 0.136243 0.076516 Cr\n0.222417 0.904008 0.069460 N\n0.777583 0.404008 0.430540 N\n0.777583 0.095992 0.930540 N\n0.222417 0.595992 0.569460 N\n0.201645 0.281325 0.885223 N\n0.798355 0.781325 0.614777 N\n0.798355 0.718675 0.114777 N\n0.201645 0.218675 0.385223 N\n",
"nsites": 16,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-N-Sr",
"density": 4.608504094517368,
"density_atomic": 0.06622476439960936,
"volume": 241.60146351678642,
"volume_molar": 9.093487632000578,
"formula_full": "Sr4 Cr4 N8",
"formula_reduced": "SrCrN2",
"formula_anonymous": "ABC2",
"energy": -127.92258514,
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"energy_above_hull": null,
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"energy_uncorrected": -125.03458514,
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"total_magnetization": 1.61e-05,
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"updated_at": "2021-11-28T01:35:00.406000Z",
"spacegroup": 14
},
{
"id": "mp-755321",
"created_at": "2022-09-04T14:45:14.371551Z",
"structure_string": "Sr4 Cr4 O12\n1.0\n2.756135 -4.773767 0.000000\n2.756135 4.773767 0.000000\n0.000000 0.000000 9.157297\nSr Cr O\n4 4 12\ndirect\n0.666667 0.333333 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.614798 Cr\n0.666667 0.333333 0.885202 Cr\n0.333333 0.666667 0.114798 Cr\n0.333333 0.666667 0.385202 Cr\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.361424 0.180712 0.750000 O\n0.819288 0.180712 0.750000 O\n0.819288 0.638576 0.750000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.180712 0.361424 0.250000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.180712 0.819288 0.250000 O\n0.638576 0.819288 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.1714940139379015,
"density_atomic": 0.08299864376594417,
"volume": 240.9677928762296,
"volume_molar": 7.255709836635899,
"formula_full": "Sr4 Cr4 O12",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
"energy": -155.71480177,
"energy_per_atom": -7.785740088500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.47480177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.818000Z",
"spacegroup": 194
},
{
"id": "mp-769855",
"created_at": "2022-09-04T14:48:01.534365Z",
"structure_string": "Sr4 Cr4 O12\n1.0\n2.794512 -4.780431 0.000000\n2.794512 4.780431 0.000000\n0.000000 0.000000 9.282726\nSr Cr O\n4 4 12\ndirect\n0.669100 0.331546 0.250000 Sr\n0.999997 0.999997 0.500000 Sr\n0.999997 0.999997 0.000000 Sr\n0.331546 0.669100 0.750000 Sr\n0.658778 0.330131 0.887707 Cr\n0.658778 0.330131 0.612293 Cr\n0.330131 0.658778 0.387707 Cr\n0.330131 0.658778 0.112293 Cr\n0.508153 0.007845 0.502313 O\n0.508153 0.007845 0.997687 O\n0.350689 0.179314 0.750000 O\n0.819517 0.184357 0.750000 O\n0.817243 0.637788 0.750000 O\n0.007845 0.508153 0.497687 O\n0.007845 0.508153 0.002313 O\n0.179314 0.350689 0.250000 O\n0.507349 0.507349 0.500000 O\n0.507349 0.507349 0.000000 O\n0.184357 0.819517 0.250000 O\n0.637788 0.817243 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-Sr",
"density": 5.024541828978767,
"density_atomic": 0.08064017017645955,
"volume": 248.0153496233369,
"volume_molar": 7.46791673036174,
"formula_full": "Sr4 Cr4 O12",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
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"formation_energy": null,
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"energy_uncorrected": -139.99904909,
"band_gap": 0.6795,
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"is_magnetic": true,
"total_magnetization": 8.0000583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.700000Z",
"spacegroup": 40
}
]
}