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{
"id": "mp-1046189",
"created_at": "2022-09-04T14:39:16.790676Z",
"structure_string": "Sr4 Ti2 Cu4 O14\n1.0\n-2.577260 2.638442 12.621982\n2.577260 -2.638442 12.621982\n2.577260 2.638442 -12.621982\nSr Ti Cu O\n4 2 4 14\ndirect\n0.632588 0.624304 0.969510 Sr\n0.367412 0.336922 0.991716 Sr\n0.154794 0.124304 0.991716 Sr\n0.845206 0.836922 0.969510 Sr\n0.179199 0.795139 0.474339 Ti\n0.820801 0.295139 0.615940 Ti\n0.562742 0.038333 0.480576 Cu\n0.437258 0.917835 0.475591 Cu\n0.057756 0.538333 0.475591 Cu\n0.942244 0.417835 0.480576 Cu\n0.849146 0.659872 0.009018 O\n0.150854 0.159872 0.810726 O\n0.325679 0.303298 0.479211 O\n0.674321 0.153532 0.977620 O\n0.324087 0.803298 0.977620 O\n0.675913 0.653532 0.479211 O\n0.827570 0.805241 0.478393 O\n0.172430 0.650824 0.977671 O\n0.826848 0.305241 0.977671 O\n0.173152 0.150824 0.478393 O\n0.230878 0.642120 0.501431 O\n0.769122 0.270554 0.411242 O\n0.640689 0.142120 0.411242 O\n0.359311 0.770554 0.501431 O\n",
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{
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"structure_string": "K12 In8 As12\n1.0\n3.450162 -10.042026 0.000000\n3.450162 10.042026 0.000000\n0.000000 0.000000 15.099121\nK In As\n12 8 12\ndirect\n0.613960 0.930235 0.675859 K\n0.569765 0.886040 0.175859 K\n0.069765 0.386040 0.324141 K\n0.113960 0.430235 0.824141 K\n0.651143 0.651143 0.862412 K\n0.430235 0.113960 0.824141 K\n0.348857 0.348857 0.137588 K\n0.930235 0.613960 0.675859 K\n0.151143 0.151143 0.637588 K\n0.886040 0.569765 0.175859 K\n0.848857 0.848857 0.362412 K\n0.386040 0.069765 0.324141 K\n0.238700 0.761300 0.500000 In\n0.261300 0.738700 0.000000 In\n0.738700 0.261300 0.000000 In\n0.916535 0.083465 0.000000 In\n0.761300 0.238700 0.500000 In\n0.083465 0.916535 0.000000 In\n0.416535 0.583465 0.500000 In\n0.583465 0.416535 0.500000 In\n0.050559 0.399516 0.097795 As\n0.661883 0.661883 0.618521 As\n0.399516 0.050559 0.097795 As\n0.600484 0.949441 0.902205 As\n0.949441 0.600484 0.902205 As\n0.449441 0.100484 0.597795 As\n0.550559 0.899516 0.402205 As\n0.161883 0.161883 0.881479 As\n0.100484 0.449441 0.597795 As\n0.838117 0.838117 0.118521 As\n0.338117 0.338117 0.381479 As\n0.899516 0.550559 0.402205 As\n",
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{
"id": "mp-1100159",
"created_at": "2022-09-04T14:39:16.796810Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n3.325847 -5.766906 0.000000\n3.325847 5.766906 0.000000\n0.000000 0.000000 5.338137\nSr Hf Mg\n1 1 6\ndirect\n0.665345 0.334655 0.500000 Sr\n0.844038 0.155962 0.000000 Hf\n0.151770 0.323788 0.500000 Mg\n0.676212 0.848230 0.500000 Mg\n0.166206 0.833794 0.500000 Mg\n0.324003 0.162714 0.000000 Mg\n0.837286 0.675997 0.000000 Mg\n0.335141 0.664859 0.000000 Mg\n",
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{
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"created_at": "2022-09-04T14:39:16.797190Z",
"structure_string": "Tc1 N2 F6\n1.0\n2.983717 -5.167949 0.000000\n2.983717 5.167949 0.000000\n0.000000 0.000000 4.921063\nTc N F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.702925 N\n0.666667 0.333333 0.297075 N\n0.294140 0.147070 0.786566 F\n0.852930 0.705860 0.786566 F\n0.852930 0.147070 0.786566 F\n0.705860 0.852930 0.213434 F\n0.147070 0.294140 0.213434 F\n0.147070 0.852930 0.213434 F\n",
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"formula_full": "Tc1 N2 F6",
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"updated_at": "2021-11-28T01:34:36.584000Z",
"spacegroup": 164
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{
"id": "mp-567278",
"created_at": "2022-09-04T14:39:17.016407Z",
"structure_string": "Sr1 Si6 N8\n1.0\n-2.421480 3.967060 4.675163\n2.421480 -3.967060 4.675163\n2.421480 3.967060 -4.675163\nSr Si N\n1 6 8\ndirect\n0.500000 0.657190 0.157190 Sr\n0.363583 0.308424 0.351448 Si\n0.043023 0.987865 0.351448 Si\n0.956977 0.308424 0.944842 Si\n0.636417 0.987865 0.944842 Si\n0.127017 0.767174 0.640157 Si\n0.872983 0.513141 0.640157 Si\n0.291665 0.215394 0.507059 N\n0.379524 0.991128 0.975687 N\n0.183856 0.478529 0.294673 N\n0.620476 0.596163 0.611604 N\n0.708335 0.215394 0.923730 N\n0.015441 0.991128 0.611604 N\n0.984559 0.596163 0.975687 N\n0.816144 0.110817 0.294673 N\n",
"nsites": 15,
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"volume": 179.64138880656463,
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"formula_full": "Sr1 Si6 N8",
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"formula_anonymous": "AB6C8",
"energy": -120.48641065,
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"updated_at": "2021-11-28T01:34:26.787000Z",
"spacegroup": 44
},
{
"id": "mp-1178488",
"created_at": "2022-09-04T14:39:16.771777Z",
"structure_string": "Bi6 O8 F2\n1.0\n2.896038 8.794811 0.000000\n-2.896038 8.794811 0.000000\n0.000000 0.897458 5.760198\nBi O F\n6 8 2\ndirect\n0.363270 0.948483 0.721258 Bi\n0.706961 0.293039 0.750000 Bi\n0.948483 0.363270 0.221258 Bi\n0.293039 0.706961 0.250000 Bi\n0.051517 0.636730 0.778742 Bi\n0.636730 0.051517 0.278742 Bi\n0.504004 0.638341 0.897953 O\n0.153189 0.046963 0.443614 O\n0.953037 0.846811 0.056386 O\n0.638341 0.504004 0.397953 O\n0.361659 0.495996 0.602047 O\n0.046963 0.153189 0.943614 O\n0.846811 0.953037 0.556386 O\n0.495996 0.361659 0.102047 O\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.035277017246871,
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"volume": 293.4257171758994,
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"formula_full": "Bi6 O8 F2",
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"energy": -95.90430287,
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{
"id": "mp-1212701",
"created_at": "2022-09-04T14:39:16.881624Z",
"structure_string": "Gd4 Cu20 Sn4\n1.0\n5.020624 0.000000 0.000000\n0.000000 8.228490 0.000000\n0.000000 0.000000 10.539127\nGd Cu Sn\n4 20 4\ndirect\n0.250000 0.753073 0.062685 Gd\n0.750000 0.246927 0.937315 Gd\n0.750000 0.746927 0.562685 Gd\n0.250000 0.253073 0.437315 Gd\n0.250000 0.814242 0.745026 Cu\n0.750000 0.185758 0.254974 Cu\n0.750000 0.685758 0.245026 Cu\n0.250000 0.314242 0.754974 Cu\n0.500272 0.564893 0.813366 Cu\n0.499728 0.435107 0.186634 Cu\n0.499728 0.935107 0.313366 Cu\n0.000272 0.435107 0.186634 Cu\n0.500272 0.064893 0.686634 Cu\n0.999728 0.564893 0.813366 Cu\n0.999728 0.064893 0.686634 Cu\n0.000272 0.935107 0.313366 Cu\n0.250000 0.914162 0.518131 Cu\n0.750000 0.085838 0.481869 Cu\n0.750000 0.585838 0.018131 Cu\n0.250000 0.414162 0.981869 Cu\n0.250000 0.560028 0.603400 Cu\n0.750000 0.439972 0.396600 Cu\n0.750000 0.939972 0.103400 Cu\n0.250000 0.060028 0.896600 Cu\n0.250000 0.640716 0.361338 Sn\n0.750000 0.359284 0.638662 Sn\n0.750000 0.859284 0.861338 Sn\n0.250000 0.140716 0.138662 Sn\n",
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{
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{
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{
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"structure_string": "Sr1 Ca1 Eu1 Sb1 O6\n1.0\n0.000000 -4.221802 -4.221802\n4.221802 0.000000 -4.221802\n4.221802 -4.221802 0.000000\nSr Ca Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Sb\n0.735287 0.264713 0.264713 O\n0.264713 0.735287 0.735287 O\n0.735287 0.264713 0.735287 O\n0.264713 0.735287 0.264713 O\n0.735287 0.735287 0.264713 O\n0.264713 0.264713 0.735287 O\n",
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{
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"structure_string": "K2 Mg2 In2 Mo6 O24\n1.0\n8.710855 -4.850284 0.000000\n8.710855 4.850284 0.000000\n6.010173 0.000000 7.955003\nK Mg In Mo O\n2 2 2 6 24\ndirect\n0.500902 0.500902 0.500902 K\n0.000902 0.000902 0.000902 K\n0.143897 0.143897 0.143897 Mg\n0.643897 0.643897 0.643897 Mg\n0.355775 0.355775 0.355775 In\n0.855775 0.855775 0.855775 In\n0.034429 0.460800 0.752496 Mo\n0.460800 0.752496 0.034429 Mo\n0.252496 0.960800 0.534429 Mo\n0.752496 0.034429 0.460800 Mo\n0.534429 0.252496 0.960800 Mo\n0.960800 0.534429 0.252496 Mo\n0.007237 0.639762 0.778756 O\n0.139762 0.507237 0.278756 O\n0.063201 0.276969 0.932610 O\n0.434833 0.571614 0.223938 O\n0.276969 0.932610 0.063201 O\n0.071614 0.934833 0.723938 O\n0.495849 0.719958 0.856954 O\n0.639762 0.778756 0.007237 O\n0.223938 0.434833 0.571614 O\n0.278756 0.139762 0.507237 O\n0.219958 0.995849 0.356954 O\n0.432610 0.776969 0.563201 O\n0.571614 0.223938 0.434833 O\n0.778756 0.007237 0.639762 O\n0.719958 0.856954 0.495849 O\n0.776969 0.563201 0.432610 O\n0.356954 0.219958 0.995849 O\n0.507237 0.278756 0.139762 O\n0.932610 0.063201 0.276969 O\n0.723938 0.071614 0.934833 O\n0.563201 0.432610 0.776969 O\n0.934833 0.723938 0.071614 O\n0.856954 0.495849 0.719958 O\n0.995849 0.356954 0.219958 O\n",
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"volume_molar": 11.244669578444984,
"formula_full": "K2 Mg2 In2 Mo6 O24",
"formula_reduced": "KMgIn(MoO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -273.98294649,
"energy_per_atom": -7.6106374025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.28294649,
"band_gap": 3.5994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.984000Z",
"spacegroup": 161
},
{
"id": "mp-1224782",
"created_at": "2022-09-04T14:39:20.858392Z",
"structure_string": "Gd6 Br4 O12\n1.0\n4.022617 0.000000 0.000000\n0.000000 7.528264 0.000000\n0.000000 0.000000 13.839650\nGd Br O\n6 4 12\ndirect\n0.739444 0.365556 0.500000 Gd\n0.239444 0.634444 0.000000 Gd\n0.235054 0.043312 0.361878 Gd\n0.235054 0.043312 0.638122 Gd\n0.735054 0.956688 0.138122 Gd\n0.735054 0.956688 0.861878 Gd\n0.246051 0.607588 0.378283 Br\n0.246051 0.607588 0.621717 Br\n0.746051 0.392412 0.121717 Br\n0.746051 0.392412 0.878283 Br\n0.237721 0.790950 0.860146 O\n0.237721 0.790950 0.139854 O\n0.737721 0.209050 0.639854 O\n0.737721 0.209050 0.360146 O\n0.239348 0.228814 0.500000 O\n0.739348 0.771186 0.000000 O\n0.234535 0.077780 0.807595 O\n0.234535 0.077780 0.192405 O\n0.734535 0.922220 0.692405 O\n0.734535 0.922220 0.307595 O\n0.184485 0.877142 0.500000 O\n0.684485 0.122858 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Br",
"O"
],
"chemical_system": "Br-Gd-O",
"density": 5.765220635629451,
"density_atomic": 0.052492112220662676,
"volume": 419.1105876539686,
"volume_molar": 11.472467967538716,
"formula_full": "Gd6 Br4 O12",
"formula_reduced": "Gd3(BrO3)2",
"formula_anonymous": "A2B3C6",
"energy": -200.91894432,
"energy_per_atom": -9.132679287272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.67494432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9985752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.667000Z",
"spacegroup": 31
}
]
}