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{
"id": "mp-1187661",
"created_at": "2022-09-04T14:40:01.015982Z",
"structure_string": "Yb1 Mg3\n1.0\n0.000000 3.716021 3.716021\n3.716021 0.000000 3.716021\n3.716021 3.716021 0.000000\nYb Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-1221551",
"created_at": "2022-09-04T14:40:55.244957Z",
"structure_string": "Mn1 Ru1\n1.0\n1.326881 -2.298225 0.000000\n1.326881 2.298225 0.000000\n0.000000 0.000000 4.110517\nMn Ru\n1 1\ndirect\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.000000 Ru\n",
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{
"id": "mp-555498",
"created_at": "2022-09-04T14:40:20.303197Z",
"structure_string": "Ba6 Er2 Mn4 O18\n1.0\n2.953946 -5.116384 0.000000\n2.953946 5.116384 0.000000\n0.000000 0.000000 14.425628\nBa Er Mn O\n6 2 4 18\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.908440 Ba\n0.333333 0.666667 0.408440 Ba\n0.333333 0.666667 0.091560 Ba\n0.666667 0.333333 0.591560 Ba\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.840842 Mn\n0.666667 0.333333 0.340842 Mn\n0.666667 0.333333 0.159158 Mn\n0.333333 0.666667 0.659158 Mn\n0.178958 0.357916 0.912742 O\n0.821042 0.642084 0.412742 O\n0.821042 0.642084 0.087258 O\n0.178958 0.357916 0.587258 O\n0.178958 0.821042 0.912742 O\n0.642084 0.821042 0.912742 O\n0.821042 0.178958 0.412742 O\n0.357916 0.178958 0.412742 O\n0.821042 0.178958 0.087258 O\n0.357916 0.178958 0.087258 O\n0.178958 0.821042 0.587258 O\n0.642084 0.821042 0.587258 O\n0.045520 0.522760 0.750000 O\n0.477240 0.522760 0.750000 O\n0.954480 0.477240 0.250000 O\n0.522760 0.477240 0.250000 O\n0.477240 0.954480 0.750000 O\n0.522760 0.045520 0.250000 O\n",
"nsites": 30,
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"elements": [
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"Er",
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],
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"density": 6.345288778524624,
"density_atomic": 0.06880038149611743,
"volume": 436.0440937626628,
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"formula_full": "Ba6 Er2 Mn4 O18",
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"energy": -229.02683298,
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"spacegroup": 194
},
{
"id": "mp-1040999",
"created_at": "2022-09-04T14:40:01.721547Z",
"structure_string": "Cu8 Te8 O32\n1.0\n8.939866 0.000000 0.000000\n0.000000 6.602506 0.000000\n0.000000 0.426448 12.343415\nCu Te O\n8 8 32\ndirect\n0.856668 0.205748 0.883965 Cu\n0.954583 0.619778 0.622588 Cu\n0.045417 0.380222 0.377412 Cu\n0.143332 0.794252 0.116035 Cu\n0.643332 0.205748 0.383965 Cu\n0.545417 0.619778 0.122588 Cu\n0.356668 0.794252 0.616035 Cu\n0.454583 0.380222 0.877412 Cu\n0.557816 0.901855 0.854888 Te\n0.942184 0.901855 0.354888 Te\n0.894981 0.402315 0.132575 Te\n0.057816 0.098145 0.645112 Te\n0.105019 0.597685 0.867425 Te\n0.394981 0.597685 0.367425 Te\n0.605019 0.402315 0.632575 Te\n0.442184 0.098145 0.145112 Te\n0.738354 0.945944 0.377076 O\n0.998516 0.347133 0.581118 O\n0.372400 0.813582 0.458692 O\n0.872400 0.186418 0.041308 O\n0.761646 0.945944 0.877076 O\n0.261646 0.054056 0.622924 O\n0.924859 0.906852 0.590918 O\n0.088735 0.510392 0.122709 O\n0.411265 0.510392 0.622709 O\n0.125355 0.687231 0.719985 O\n0.625355 0.312769 0.780015 O\n0.911265 0.489608 0.877291 O\n0.075141 0.093148 0.409082 O\n0.478459 0.126411 0.291104 O\n0.740852 0.605848 0.601921 O\n0.759148 0.605848 0.101921 O\n0.978459 0.873589 0.208896 O\n0.588735 0.489608 0.377291 O\n0.521541 0.873589 0.708896 O\n0.627600 0.186418 0.541308 O\n0.501484 0.347133 0.081118 O\n0.874645 0.312769 0.280015 O\n0.238354 0.054056 0.122924 O\n0.575141 0.906852 0.090918 O\n0.127600 0.813582 0.958692 O\n0.240852 0.394152 0.898079 O\n0.001484 0.652867 0.418882 O\n0.498516 0.652867 0.918882 O\n0.424859 0.093148 0.909082 O\n0.259148 0.394152 0.398079 O\n0.374645 0.687231 0.219985 O\n0.021541 0.126411 0.791104 O\n",
"nsites": 48,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Cu-O-Te",
"density": 4.652095473117395,
"density_atomic": 0.06588189657374123,
"volume": 728.5764754248365,
"volume_molar": 9.140812686318847,
"formula_full": "Cu8 Te8 O32",
"formula_reduced": "CuTeO4",
"formula_anonymous": "ABC4",
"energy": -266.97540479,
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"updated_at": "2021-11-28T01:34:56.660000Z",
"spacegroup": 14
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{
"id": "mp-504474",
"created_at": "2022-09-04T14:40:32.382426Z",
"structure_string": "Tb2 H2 O4\n1.0\n3.685733 0.000000 0.000000\n0.000000 4.509203 0.000000\n0.000000 0.000000 5.553533\nTb H O\n2 2 4\ndirect\n0.000000 0.000000 0.809474 Tb\n0.500000 0.500000 0.190526 Tb\n0.500000 0.000000 0.392553 H\n0.000000 0.500000 0.607447 H\n0.500000 0.000000 0.076826 O\n0.000000 0.500000 0.923174 O\n0.500000 0.000000 0.570509 O\n0.000000 0.500000 0.429491 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "H-O-Tb",
"density": 6.906112845141477,
"density_atomic": 0.08667562297114262,
"volume": 92.29815403419117,
"volume_molar": 6.947905943525764,
"formula_full": "Tb2 H2 O4",
"formula_reduced": "TbHO2",
"formula_anonymous": "ABC2",
"energy": -59.14483634,
"energy_per_atom": -7.3931045425,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:56.659000Z",
"spacegroup": 59
},
{
"id": "mp-1175599",
"created_at": "2022-09-04T14:40:16.983790Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.107169 0.000000 0.000000\n-1.603652 5.597337 0.000000\n-1.624707 -0.583604 9.933906\nLi Mn Co O\n9 2 5 16\ndirect\n0.505108 0.125000 0.874820 Li\n0.498879 0.624783 0.871991 Li\n0.498045 0.376020 0.622614 Li\n0.500625 0.874318 0.622719 Li\n0.500637 0.620526 0.374547 Li\n0.498542 0.133514 0.374469 Li\n0.497326 0.876665 0.128919 Li\n0.498989 0.367914 0.131998 Li\n0.000467 0.255301 0.249137 Li\n0.998626 0.003671 0.003853 Mn\n0.003377 0.746474 0.249003 Mn\n0.999207 0.496438 0.002639 Co\n0.997909 0.249868 0.749024 Co\n0.999063 0.744654 0.746671 Co\n0.003340 0.492386 0.492722 Co\n0.993824 0.007263 0.492368 Co\n0.213188 0.801470 0.938390 O\n0.222063 0.300661 0.946729 O\n0.225731 0.063067 0.685989 O\n0.237246 0.559196 0.689841 O\n0.238435 0.319490 0.444143 O\n0.232518 0.810347 0.423762 O\n0.221482 0.570380 0.179244 O\n0.222607 0.042233 0.179690 O\n0.777434 0.434147 0.821341 O\n0.772702 0.937654 0.823564 O\n0.778213 0.690203 0.568143 O\n0.762032 0.194302 0.563775 O\n0.776933 0.930660 0.317859 O\n0.767843 0.462343 0.309617 O\n0.775980 0.191514 0.055139 O\n0.781632 0.697539 0.065280 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2277231889269595,
"density_atomic": 0.11268555489007817,
"volume": 283.97606091761423,
"volume_molar": 5.3441994103631485,
"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1193652",
"created_at": "2022-09-04T14:40:32.264449Z",
"structure_string": "Re4 Te8 Cl16\n1.0\n-5.601478 5.601478 7.145691\n5.601478 -5.601478 7.145691\n5.601478 5.601478 -7.145691\nRe Te Cl\n4 8 16\ndirect\n0.690546 0.529146 0.074856 Re\n0.454290 0.615690 0.925144 Re\n0.470854 0.545710 0.161400 Re\n0.384310 0.309454 0.838600 Re\n0.669985 0.786190 0.249988 Te\n0.536202 0.419997 0.750012 Te\n0.213810 0.463798 0.883795 Te\n0.580003 0.330015 0.116205 Te\n0.899490 0.404100 0.050684 Te\n0.353415 0.848806 0.949316 Te\n0.595900 0.646585 0.495391 Te\n0.151194 0.100510 0.504609 Te\n0.925576 0.607279 0.348086 Cl\n0.259193 0.577490 0.651914 Cl\n0.392721 0.740807 0.318298 Cl\n0.422510 0.074424 0.681702 Cl\n0.890613 0.676553 0.075123 Cl\n0.601430 0.815491 0.924877 Cl\n0.323447 0.398570 0.214061 Cl\n0.184509 0.109387 0.785939 Cl\n0.820542 0.260745 0.758928 Cl\n0.501817 0.061615 0.241072 Cl\n0.739255 0.498183 0.559798 Cl\n0.938385 0.179458 0.440202 Cl\n0.856421 0.186663 0.062732 Cl\n0.123931 0.793689 0.937268 Cl\n0.813337 0.876069 0.669758 Cl\n0.206311 0.143579 0.330242 Cl\n",
"nsites": 28,
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"formula_full": "Re4 Te8 Cl16",
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{
"id": "mp-1219082",
"created_at": "2022-09-04T14:40:27.579185Z",
"structure_string": "Sm2 Ag2 Sn2\n1.0\n2.438312 -4.223280 0.000000\n2.438312 4.223280 0.000000\n0.000000 0.000000 7.605478\nSm Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.270212 Sm\n0.000000 0.000000 0.729788 Sm\n0.333333 0.666667 0.479656 Ag\n0.666667 0.333333 0.520344 Ag\n0.666667 0.333333 0.943187 Sn\n0.333333 0.666667 0.056813 Sn\n",
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"formula_full": "Sm2 Ag2 Sn2",
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"spacegroup": 164
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{
"id": "mp-27827",
"created_at": "2022-09-04T14:40:05.995496Z",
"structure_string": "Rb2 Ti1 Cl6\n1.0\n0.000000 5.123797 5.123797\n5.123797 0.000000 5.123797\n5.123797 5.123797 0.000000\nRb Ti Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ti\n0.769405 0.230595 0.769405 Cl\n0.230595 0.230595 0.769405 Cl\n0.769405 0.769405 0.230595 Cl\n0.230595 0.769405 0.230595 Cl\n0.230595 0.769405 0.769405 Cl\n0.769405 0.230595 0.230595 Cl\n",
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{
"id": "mp-540655",
"created_at": "2022-09-04T14:40:29.043186Z",
"structure_string": "Fe6 S6 O18\n1.0\n-0.018214 -0.022750 7.939624\n7.473100 -0.001238 -2.651893\n-3.713096 6.505541 -2.645873\nFe S O\n6 6 18\ndirect\n0.309657 0.132164 0.811062 Fe\n0.190344 0.690811 0.868064 Fe\n0.866042 0.187669 0.688694 Fe\n0.815943 0.313049 0.131219 Fe\n0.133274 0.811683 0.311674 Fe\n0.689741 0.867533 0.189256 Fe\n0.291548 0.473152 0.145996 S\n0.147120 0.293643 0.475811 S\n0.474009 0.145562 0.290997 S\n0.708308 0.525314 0.854182 S\n0.854271 0.708496 0.525456 S\n0.524205 0.852661 0.707158 S\n0.385808 0.635124 0.086351 O\n0.085295 0.386042 0.635416 O\n0.634662 0.084858 0.385368 O\n0.615870 0.363979 0.916939 O\n0.917321 0.617623 0.366888 O\n0.364602 0.915630 0.614896 O\n0.126746 0.514681 0.185485 O\n0.185390 0.128457 0.516327 O\n0.515975 0.185436 0.127660 O\n0.871816 0.483133 0.814398 O\n0.812755 0.871908 0.482474 O\n0.482042 0.811922 0.870897 O\n0.157045 0.265492 0.936725 O\n0.937177 0.160261 0.266493 O\n0.264625 0.934607 0.156823 O\n0.842084 0.733849 0.062081 O\n0.062922 0.844225 0.734781 O\n0.733402 0.061037 0.840430 O\n",
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"formula_full": "Fe6 S6 O18",
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{
"id": "mp-756568",
"created_at": "2022-09-04T14:40:29.368748Z",
"structure_string": "Li4 V2 Cr3 Ni3 O16\n1.0\n2.934107 5.089022 0.000000\n-2.934107 5.089022 0.000000\n0.000000 0.037584 9.445873\nLi V Cr Ni O\n4 2 3 3 16\ndirect\n0.661922 0.661922 0.101890 Li\n0.003881 0.003881 0.012578 Li\n0.999807 0.999807 0.504431 Li\n0.335828 0.335828 0.600431 Li\n0.664589 0.664589 0.497453 V\n0.347490 0.347490 0.006933 V\n0.349417 0.839803 0.780218 Cr\n0.839803 0.349417 0.780218 Cr\n0.177104 0.177104 0.270380 Cr\n0.830154 0.830154 0.791816 Ni\n0.166958 0.653760 0.289578 Ni\n0.653760 0.166958 0.289578 Ni\n0.350907 0.826948 0.410810 O\n0.522491 0.522491 0.657202 O\n0.652278 0.652278 0.895227 O\n0.006609 0.006609 0.698686 O\n0.005592 0.005592 0.205430 O\n0.826948 0.350907 0.410810 O\n0.512848 0.957918 0.657543 O\n0.957918 0.512848 0.657543 O\n0.172952 0.172952 0.901216 O\n0.824283 0.824283 0.418438 O\n0.036722 0.465540 0.147765 O\n0.465540 0.036722 0.147765 O\n0.317136 0.317136 0.395640 O\n0.175848 0.657154 0.909071 O\n0.473294 0.473294 0.144955 O\n0.657154 0.175848 0.909071 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O-V",
"density": 4.224868930194675,
"density_atomic": 0.09926031695870298,
"volume": 282.08654634509514,
"volume_molar": 6.0670174592586665,
"formula_full": "Li4 V2 Cr3 Ni3 O16",
"formula_reduced": "Li4V2Cr3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -202.82157569,
"energy_per_atom": -7.243627703214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.80957569,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4818216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.642000Z",
"spacegroup": 8
},
{
"id": "mp-22862",
"created_at": "2022-09-04T14:40:13.248481Z",
"structure_string": "Na1 Cl1\n1.0\n0.000000 2.845847 2.845847\n2.845847 0.000000 2.845847\n2.845847 2.845847 0.000000\nNa Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Na",
"Cl"
],
"chemical_system": "Cl-Na",
"density": 2.1053060843576104,
"density_atomic": 0.04338757298280908,
"volume": 46.09614833243692,
"volume_molar": 13.87987468758872,
"formula_full": "Na1 Cl1",
"formula_reduced": "NaCl",
"formula_anonymous": "AB",
"energy": -7.390278719999999,
"energy_per_atom": -3.6951393599999993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.77627872,
"band_gap": 5.0037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.641000Z",
"spacegroup": 225
}
]
}