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{
"id": "mp-2908",
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"structure_string": "Al4 Zn2 O8\n1.0\n0.000000 4.088968 4.088968\n4.088968 0.000000 4.088968\n4.088968 4.088968 0.000000\nAl Zn O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.360532 0.360532 0.360532 O\n0.331595 0.889468 0.889468 O\n0.889468 0.889468 0.331595 O\n0.889468 0.331595 0.889468 O\n0.360532 0.360532 0.918405 O\n0.360532 0.918405 0.360532 O\n0.889468 0.889468 0.889468 O\n0.918405 0.360532 0.360532 O\n",
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{
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"structure_string": "Y2 Cu3 Si1\n1.0\n0.000000 0.000000 -3.651662\n-2.082246 -3.601158 0.000000\n-6.395320 3.687018 0.000000\nY Cu Si\n2 3 1\ndirect\n0.000000 0.000102 0.998104 Y\n0.000000 0.499754 0.500856 Y\n0.500000 0.499811 0.837785 Cu\n0.500000 0.500087 0.174416 Cu\n0.500000 0.000282 0.658022 Cu\n0.500000 0.999764 0.330816 Si\n",
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{
"id": "mp-754261",
"created_at": "2022-09-04T14:47:00.428619Z",
"structure_string": "La16 Fe4 O32\n1.0\n2.030380 -4.925740 5.353518\n12.013490 4.951690 0.000024\n-2.030361 4.925752 5.353525\nLa Fe O\n16 4 32\ndirect\n0.250031 0.136247 0.249935 La\n0.750038 0.136246 0.749939 La\n0.499934 0.636243 0.000056 La\n0.999935 0.636245 0.500041 La\n0.499957 0.363753 0.000045 La\n0.999956 0.363753 0.500050 La\n0.750062 0.863755 0.749938 La\n0.250057 0.863760 0.249937 La\n0.250072 0.137582 0.749915 La\n0.750065 0.137585 0.249939 La\n0.500030 0.637582 0.499946 La\n0.000034 0.637584 0.999944 La\n0.499932 0.362419 0.500077 La\n0.999927 0.362414 0.000096 La\n0.749945 0.862418 0.250055 La\n0.249936 0.862411 0.750054 La\n0.000041 0.000008 0.499960 Fe\n0.249974 0.499995 0.250034 Fe\n0.500041 0.000009 0.999958 Fe\n0.749970 0.500010 0.750035 Fe\n0.999945 0.187393 0.000095 O\n0.499951 0.187391 0.500084 O\n0.249938 0.687388 0.750061 O\n0.749950 0.687391 0.250062 O\n0.750071 0.312611 0.249943 O\n0.250053 0.312608 0.749931 O\n0.000038 0.812609 0.999940 O\n0.500038 0.812607 0.499950 O\n0.500046 0.174678 0.999951 O\n0.000050 0.174678 0.499952 O\n0.750045 0.674682 0.749961 O\n0.250053 0.674678 0.249962 O\n0.249948 0.325320 0.250047 O\n0.749948 0.325314 0.750045 O\n0.499952 0.825314 0.000051 O\n0.999955 0.825321 0.500050 O\n0.257900 0.000030 0.002757 O\n0.757902 0.000030 0.502754 O\n0.507732 0.500025 0.752769 O\n0.007735 0.500026 0.252775 O\n0.497250 0.000028 0.242093 O\n0.997254 0.000033 0.742096 O\n0.747227 0.500031 0.992273 O\n0.247234 0.500027 0.492272 O\n0.252753 0.499970 0.007895 O\n0.752748 0.499971 0.507892 O\n0.502769 0.999966 0.757710 O\n0.002770 0.999973 0.257719 O\n0.492114 0.499968 0.247252 O\n0.992115 0.499977 0.747248 O\n0.742288 0.999967 0.997228 O\n0.242283 0.999971 0.497228 O\n",
"nsites": 52,
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"elements": [
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"volume": 741.2396530875476,
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"formula_full": "La16 Fe4 O32",
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"updated_at": "2021-11-28T01:37:47.097000Z",
"spacegroup": 65
},
{
"id": "mp-755331",
"created_at": "2022-09-04T14:47:05.839620Z",
"structure_string": "Mn4 O2 F6\n1.0\n-0.069306 4.868414 3.169673\n-0.069312 4.868417 -3.169678\n-4.868406 0.069311 -3.169680\nMn O F\n4 2 6\ndirect\n0.750001 0.750005 0.500002 Mn\n0.249983 0.249968 0.499999 Mn\n0.999997 0.962477 0.037530 Mn\n0.500001 0.537537 0.962463 Mn\n0.500002 0.836946 0.663055 O\n0.000001 0.663058 0.336946 O\n0.545624 0.250004 0.795622 F\n0.045624 0.750002 0.795621 F\n0.000004 0.282483 0.717518 F\n0.500002 0.217519 0.282483 F\n0.454381 0.750001 0.204379 F\n0.954381 0.250000 0.204380 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.042893435988887,
"density_atomic": 0.0798822558590536,
"volume": 150.22109567327595,
"volume_molar": 7.53877152721579,
"formula_full": "Mn4 O2 F6",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -89.69819364,
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"updated_at": "2021-11-28T01:37:53.239000Z",
"spacegroup": 74
},
{
"id": "mp-1399724",
"created_at": "2022-09-04T14:47:00.894289Z",
"structure_string": "Mn1 Al1 O3\n1.0\n3.759200 0.000000 0.000000\n0.000000 3.759200 0.000000\n0.000000 0.000000 3.759200\nMn Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Al-Mn-O",
"density": 4.06098517730827,
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"volume": 53.123452978688,
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"formula_full": "Mn1 Al1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:47.176000Z",
"spacegroup": 221
},
{
"id": "mp-1018712",
"created_at": "2022-09-04T14:47:09.740703Z",
"structure_string": "Hf1 Ga4 Co1\n1.0\n4.095903 0.000000 0.000000\n0.000000 4.095903 0.000000\n0.000000 0.000000 6.407372\nHf Ga Co\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.706788 Ga\n0.000000 0.500000 0.706788 Ga\n0.500000 0.000000 0.293212 Ga\n0.000000 0.500000 0.293212 Ga\n0.000000 0.000000 0.500000 Co\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.975992533075777,
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"formula_full": "Hf1 Ga4 Co1",
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"formula_anonymous": "ABC4",
"energy": -30.65878895,
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"updated_at": "2021-11-28T01:37:56.807000Z",
"spacegroup": 123
},
{
"id": "mp-1096284",
"created_at": "2022-09-04T14:47:00.973104Z",
"structure_string": "Ta1 Ga1 Tc2\n1.0\n-4.749091 5.425196 7.673607\n4.749091 -5.425196 7.673607\n4.749091 5.425196 -7.673607\nTa Ga Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ga\n0.000000 0.264275 0.264275 Tc\n0.000000 0.735725 0.735725 Tc\n",
"nsites": 4,
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],
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"density": 0.9378886254390317,
"density_atomic": 0.005057949890575923,
"volume": 790.8342483686687,
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"formula_full": "Ta1 Ga1 Tc2",
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"spacegroup": 71
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{
"id": "mp-1180310",
"created_at": "2022-09-04T14:47:00.983756Z",
"structure_string": "Na4 S2 O10\n1.0\n3.257557 -7.193331 0.000000\n3.257557 7.193331 0.000000\n0.000000 0.000000 5.653082\nNa S O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.304841 0.695159 0.750000 Na\n0.695159 0.304841 0.250000 Na\n0.817007 0.182993 0.750000 S\n0.182993 0.817007 0.250000 S\n0.859599 0.140401 0.250000 O\n0.140401 0.859599 0.750000 O\n0.682060 0.959898 0.927677 O\n0.959898 0.682060 0.072323 O\n0.682060 0.959898 0.572323 O\n0.959898 0.682060 0.427677 O\n0.317940 0.040102 0.072323 O\n0.040102 0.317940 0.927677 O\n0.317940 0.040102 0.427677 O\n0.040102 0.317940 0.572323 O\n",
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"volume": 264.9337880767247,
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"formula_full": "Na4 S2 O10",
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{
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"structure_string": "Pr2 Al20 Fe4\n1.0\n4.536622 -5.149086 0.000000\n4.536622 5.149086 0.000000\n0.000000 0.000000 9.126346\nPr Al Fe\n2 20 4\ndirect\n0.876200 0.123800 0.750000 Pr\n0.123800 0.876200 0.250000 Pr\n0.624860 0.375140 0.546716 Al\n0.375140 0.624860 0.453284 Al\n0.375140 0.624860 0.046716 Al\n0.624860 0.375140 0.953284 Al\n0.229325 0.229325 0.500000 Al\n0.770675 0.770675 0.500000 Al\n0.770675 0.770675 0.000000 Al\n0.229325 0.229325 0.000000 Al\n0.840286 0.159714 0.098038 Al\n0.159714 0.840286 0.901962 Al\n0.159714 0.840286 0.598038 Al\n0.840286 0.159714 0.401962 Al\n0.866403 0.586461 0.750000 Al\n0.133597 0.413539 0.250000 Al\n0.413539 0.133597 0.750000 Al\n0.586461 0.866403 0.250000 Al\n0.221511 0.480006 0.750000 Al\n0.778489 0.519994 0.250000 Al\n0.519994 0.778489 0.750000 Al\n0.480006 0.221511 0.250000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"elements": [
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"volume": 426.3729707595086,
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"energy": -127.24878687,
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"spacegroup": 63
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{
"id": "mp-18059",
"created_at": "2022-09-04T14:47:10.519660Z",
"structure_string": "Zr6 Mn6 Si12\n1.0\n-2.581614 3.946291 8.668014\n2.581614 -3.946291 8.668014\n2.581614 3.946291 -8.668014\nZr Mn Si\n6 6 12\ndirect\n0.353657 0.094700 0.258957 Zr\n0.646343 0.905300 0.741043 Zr\n0.164258 0.905300 0.258957 Zr\n0.835742 0.094700 0.741043 Zr\n0.641104 0.641104 0.000000 Zr\n0.358896 0.358896 0.000000 Zr\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.247838 0.500000 0.747838 Mn\n0.752162 0.500000 0.252162 Mn\n0.000000 0.755408 0.755408 Si\n0.000000 0.244592 0.244592 Si\n0.500000 0.245456 0.745456 Si\n0.500000 0.754544 0.254544 Si\n0.201975 0.201975 0.000000 Si\n0.798025 0.798025 0.000000 Si\n0.288366 0.788366 0.500000 Si\n0.711634 0.211634 0.500000 Si\n0.713538 0.363092 0.350445 Si\n0.286462 0.636908 0.649555 Si\n0.987353 0.636908 0.350445 Si\n0.012647 0.363092 0.649555 Si\n",
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"formula_full": "Zr6 Mn6 Si12",
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{
"id": "mp-772088",
"created_at": "2022-09-04T14:47:00.984607Z",
"structure_string": "Cu2 Ni8 O10\n1.0\n1.490562 12.205342 0.000000\n-1.490562 12.205342 0.000000\n0.000000 0.371530 5.146323\nCu Ni O\n2 8 10\ndirect\n0.900013 0.900013 0.699531 Cu\n0.099987 0.099987 0.300469 Cu\n0.200353 0.200353 0.600264 Ni\n0.699495 0.699495 0.100083 Ni\n0.600030 0.600030 0.799660 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.300505 0.300505 0.899917 Ni\n0.399970 0.399970 0.200340 Ni\n0.799647 0.799647 0.399736 Ni\n0.750338 0.750338 0.751070 O\n0.651060 0.651060 0.454263 O\n0.150356 0.150356 0.945953 O\n0.049440 0.049440 0.653318 O\n0.249662 0.249662 0.248930 O\n0.348940 0.348940 0.545737 O\n0.451099 0.451099 0.853406 O\n0.548901 0.548901 0.146594 O\n0.849644 0.849644 0.054047 O\n0.950560 0.950560 0.346682 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.18279306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.788000Z",
"spacegroup": 12
},
{
"id": "mp-755712",
"created_at": "2022-09-04T14:47:10.514726Z",
"structure_string": "Rb16 Fe4 O16\n1.0\n2.543408 6.285300 -0.011053\n-0.765084 -3.625122 9.262096\n10.915291 -6.556941 0.003931\nRb Fe O\n16 4 16\ndirect\n0.954912 0.025906 0.138518 Rb\n0.454901 0.025881 0.638487 Rb\n0.545139 0.974117 0.361620 Rb\n0.045236 0.974095 0.861611 Rb\n0.094459 0.426100 0.133807 Rb\n0.594419 0.426089 0.633809 Rb\n0.405487 0.573803 0.366090 Rb\n0.905541 0.573816 0.866077 Rb\n0.375214 0.850164 0.109993 Rb\n0.875220 0.850178 0.610014 Rb\n0.124968 0.149861 0.390131 Rb\n0.625041 0.149891 0.890121 Rb\n0.703509 0.629180 0.115877 Rb\n0.203474 0.629177 0.615861 Rb\n0.796726 0.370936 0.384019 Rb\n0.296724 0.370955 0.884012 Rb\n0.038653 0.247285 0.626392 Fe\n0.961161 0.752738 0.373574 Fe\n0.538726 0.247320 0.126430 Fe\n0.461310 0.752608 0.873669 Fe\n0.321649 0.122621 0.040009 O\n0.821533 0.122534 0.539952 O\n0.178286 0.877511 0.460006 O\n0.678291 0.877446 0.959958 O\n0.691604 0.373348 0.024269 O\n0.191550 0.373285 0.524266 O\n0.808313 0.626767 0.475732 O\n0.308359 0.626736 0.975747 O\n0.748837 0.194686 0.210870 O\n0.248648 0.194652 0.710819 O\n0.751105 0.805260 0.289104 O\n0.251167 0.805190 0.789104 O\n0.091415 0.697949 0.277653 O\n0.591377 0.697840 0.777656 O\n0.408616 0.302078 0.222369 O\n0.908428 0.301997 0.722375 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.8850043785568458,
"density_atomic": 0.04560495897257943,
"volume": 789.3878387577427,
"volume_molar": 13.205012997864749,
"formula_full": "Rb16 Fe4 O16",
"formula_reduced": "Rb4FeO4",
"formula_anonymous": "AB4C4",
"energy": -183.67422213000003,
"energy_per_atom": -5.102061725833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.65822213,
"band_gap": 0.5550000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.645000Z",
"spacegroup": 2
}
]
}