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{
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{
"id": "mp-1235668",
"created_at": "2022-09-04T14:48:24.159686Z",
"structure_string": "Li1 Nd2 H6 O6\n1.0\n9.513609 -0.676230 0.000000\n-5.074279 5.697032 0.000000\n0.000000 0.000000 3.854711\nLi Nd H O\n1 2 6 6\ndirect\n0.440331 0.492906 0.750000 Li\n0.245950 0.694097 0.250000 Nd\n0.731311 0.329797 0.750000 Nd\n0.953634 0.740159 0.250000 H\n0.679212 0.978988 0.250000 H\n0.225368 0.300371 0.250000 H\n0.021814 0.271368 0.750000 H\n0.278945 0.018133 0.750000 H\n0.796284 0.754491 0.750000 H\n0.940280 0.599435 0.250000 O\n0.617608 0.040532 0.250000 O\n0.340272 0.485929 0.250000 O\n0.039698 0.416067 0.750000 O\n0.355864 0.976110 0.750000 O\n0.677180 0.571619 0.750000 O\n",
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"formula_full": "Li1 Nd2 H6 O6",
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{
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"structure_string": "Rb3 Pm1\n1.0\n0.000000 5.134774 5.134774\n5.134774 0.000000 5.134774\n5.134774 5.134774 0.000000\nRb Pm\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Pm\n",
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"volume": 270.7659170105285,
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"formula_full": "Rb3 Pm1",
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},
{
"id": "mp-805503",
"created_at": "2022-09-04T14:48:24.186830Z",
"structure_string": "Li3 Mn5 Cr3 O16\n1.0\n5.840652 0.000000 0.000000\n-2.917924 -5.139517 0.000000\n0.008709 3.337373 -9.634029\nLi Mn Cr O\n3 5 3 16\ndirect\n0.686742 0.237750 0.567968 Li\n0.187473 0.247704 0.060947 Li\n0.319193 0.761545 0.437023 Li\n0.500078 0.003197 0.998386 Mn\n0.750921 0.495988 0.752821 Mn\n0.249852 0.500907 0.249708 Mn\n0.252399 0.499137 0.752413 Mn\n0.751796 0.500789 0.248592 Mn\n0.249909 0.997082 0.753141 Cr\n0.000221 0.998701 0.501293 Cr\n0.753419 0.004200 0.248432 Cr\n0.609776 0.035128 0.871497 O\n0.168179 0.037902 0.871846 O\n0.616098 0.519837 0.354360 O\n0.113978 0.516089 0.856246 O\n0.344824 0.962171 0.635845 O\n0.396687 0.528560 0.131788 O\n0.885786 0.959256 0.636293 O\n0.896606 0.515122 0.638268 O\n0.105923 0.485241 0.363277 O\n0.602718 0.466539 0.868960 O\n0.116764 0.039563 0.365503 O\n0.891445 0.481344 0.148302 O\n0.655334 0.039073 0.364552 O\n0.387522 0.481743 0.646496 O\n0.840185 0.967304 0.129185 O\n0.390465 0.967717 0.130403 O\n",
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"elements": [
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"formula_full": "Li3 Mn5 Cr3 O16",
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"energy": -125.68295784,
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"spacegroup": 1
},
{
"id": "mp-27935",
"created_at": "2022-09-04T14:48:24.197449Z",
"structure_string": "Al2 I2 Cl12\n1.0\n11.862518 0.000000 0.000000\n0.000000 6.354327 0.000000\n0.000000 1.098784 7.354370\nAl I Cl\n2 2 12\ndirect\n0.091750 0.412026 0.510567 Al\n0.591750 0.587974 0.489433 Al\n0.742308 0.006904 0.798987 I\n0.242308 0.993096 0.201013 I\n0.761451 0.708415 0.548187 Cl\n0.261451 0.291585 0.451813 Cl\n0.211076 0.734142 0.009451 Cl\n0.711076 0.265858 0.990549 Cl\n0.363206 0.208162 0.999794 Cl\n0.863206 0.791838 0.000206 Cl\n0.053562 0.318137 0.789693 Cl\n0.553562 0.681863 0.210307 Cl\n0.104033 0.764093 0.476081 Cl\n0.604033 0.235907 0.523919 Cl\n0.473616 0.681038 0.676275 Cl\n0.973616 0.318962 0.323725 Cl\n",
"nsites": 16,
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"elements": [
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"I",
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],
"chemical_system": "Al-Cl-I",
"density": 2.196263187708041,
"density_atomic": 0.02886210899321807,
"volume": 554.3600436045623,
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"formula_full": "Al2 I2 Cl12",
"formula_reduced": "AlICl6",
"formula_anonymous": "ABC6",
"energy": -53.921568570000005,
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"spacegroup": 4
},
{
"id": "mp-2545",
"created_at": "2022-09-04T14:48:27.659646Z",
"structure_string": "Yb1 Hg1\n1.0\n3.754500 0.000000 0.000000\n0.000000 3.754500 0.000000\n0.000000 0.000000 3.754500\nYb Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"chemical_system": "Hg-Yb",
"density": 11.722885182234823,
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"volume": 52.92444665362501,
"volume_molar": 15.935923369662039,
"formula_full": "Yb1 Hg1",
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"total_magnetization": 1.1e-05,
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"updated_at": "2021-11-28T01:39:17.650000Z",
"spacegroup": 221
},
{
"id": "mp-1133351",
"created_at": "2022-09-04T14:48:24.134693Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.147031 0.000000 0.000000\n-4.566226 -7.965412 0.000000\n-4.519024 2.543488 -7.727622\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.494148 0.896586 0.743214 Na\n0.842606 0.597887 0.686706 Na\n0.152140 0.214396 0.893890 Na\n0.046140 0.482453 0.477104 Na\n0.860261 0.817126 0.068100 Na\n0.472055 0.099889 0.224728 Na\n0.697851 0.853213 0.558682 Zr\n0.294505 0.651591 0.941496 Zr\n0.704590 0.357504 0.053221 Zr\n0.297547 0.151735 0.441557 Zr\n0.218867 0.973003 0.757445 Si\n0.491638 0.540586 0.741774 Si\n0.782152 0.252791 0.737668 Si\n0.213816 0.750188 0.264083 Si\n0.508988 0.460091 0.254791 P\n0.779652 0.033234 0.237285 P\n0.609221 0.886745 0.057644 O\n0.256657 0.735589 0.113689 O\n0.002027 0.939064 0.699606 O\n0.401062 0.505692 0.090347 O\n0.202894 0.788591 0.780608 O\n0.271605 0.017207 0.611390 O\n0.669120 0.721225 0.739414 O\n0.342428 0.580329 0.755769 O\n0.999216 0.431856 0.790647 O\n0.403231 0.781310 0.450777 O\n0.200955 0.923331 0.266796 O\n0.623158 0.611532 0.419403 O\n0.360251 0.373008 0.573128 O\n0.794883 0.082724 0.719420 O\n0.603041 0.244045 0.558389 O\n0.002732 0.572485 0.222120 O\n0.663065 0.433223 0.253089 O\n0.342540 0.281934 0.247354 O\n0.728386 0.973122 0.371615 O\n0.790408 0.207034 0.231036 O\n0.624790 0.508209 0.919925 O\n0.979022 0.058406 0.283920 O\n0.740635 0.257752 0.889627 O\n0.396519 0.137313 0.940641 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 563.0335381293681,
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"formula_full": "Na6 Zr4 Si4 P2 O24",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -319.06070854,
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{
"id": "mp-607138",
"created_at": "2022-09-04T14:48:24.134863Z",
"structure_string": "Sc20 Bi12\n1.0\n7.847815 0.000000 0.000000\n0.000000 8.987997 0.000000\n0.000000 0.000000 11.340431\nSc Bi\n20 12\ndirect\n0.193798 0.063949 0.935713 Sc\n0.306202 0.063949 0.435713 Sc\n0.306202 0.436051 0.435713 Sc\n0.322610 0.750000 0.731126 Sc\n0.479142 0.750000 0.006267 Sc\n0.159308 0.250000 0.212662 Sc\n0.806202 0.936051 0.064287 Sc\n0.659308 0.750000 0.287338 Sc\n0.020858 0.750000 0.506267 Sc\n0.693798 0.936051 0.564287 Sc\n0.193798 0.436051 0.935713 Sc\n0.340692 0.250000 0.712662 Sc\n0.177390 0.750000 0.231126 Sc\n0.979142 0.250000 0.493733 Sc\n0.693798 0.563949 0.564287 Sc\n0.677390 0.250000 0.268874 Sc\n0.806202 0.563949 0.064287 Sc\n0.520858 0.250000 0.993733 Sc\n0.822610 0.250000 0.768874 Sc\n0.840692 0.750000 0.787338 Sc\n0.064199 0.489979 0.675539 Bi\n0.564199 0.510021 0.824461 Bi\n0.401625 0.750000 0.475016 Bi\n0.935801 0.989979 0.324461 Bi\n0.435801 0.010021 0.175539 Bi\n0.564199 0.989979 0.824461 Bi\n0.098375 0.750000 0.975016 Bi\n0.435801 0.489979 0.175539 Bi\n0.064199 0.010021 0.675539 Bi\n0.935801 0.510021 0.324461 Bi\n0.598375 0.250000 0.524984 Bi\n0.901625 0.250000 0.024984 Bi\n",
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"formula_full": "Sc20 Bi12",
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{
"id": "mp-1216598",
"created_at": "2022-09-04T14:48:24.154130Z",
"structure_string": "Tm2 Cu1 O4\n1.0\n0.000000 2.721592 5.764503\n2.715084 0.000000 5.764503\n2.715084 2.721592 0.000000\nTm Cu O\n2 1 4\ndirect\n0.651407 0.655005 0.344995 Tm\n0.344995 0.348593 0.651407 Tm\n0.024739 0.975261 0.024739 Cu\n0.750267 0.749733 0.750267 O\n0.250267 0.249733 0.250267 O\n0.042261 0.957739 0.527064 O\n0.527064 0.472936 0.042261 O\n",
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{
"id": "mp-1228241",
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"structure_string": "Ba6 Nd2 Ir2 Ru2 O18\n1.0\n3.000215 -5.196525 0.000000\n3.000215 5.196525 0.000000\n0.000000 0.000000 14.995229\nBa Nd Ir Ru O\n6 2 2 2 18\ndirect\n0.333333 0.666667 0.399054 Ba\n0.666667 0.333333 0.601788 Ba\n0.666667 0.333333 0.899054 Ba\n0.333333 0.666667 0.101788 Ba\n0.000000 0.000000 0.749693 Ba\n0.000000 0.000000 0.249693 Ba\n0.000000 0.000000 0.501662 Nd\n0.000000 0.000000 0.001662 Nd\n0.333333 0.666667 0.666824 Ir\n0.666667 0.333333 0.166824 Ir\n0.666667 0.333333 0.334327 Ru\n0.333333 0.666667 0.834327 Ru\n0.178437 0.821563 0.907160 O\n0.643126 0.821563 0.907160 O\n0.178437 0.356874 0.907160 O\n0.822484 0.177516 0.090818 O\n0.355032 0.177516 0.090818 O\n0.822484 0.644968 0.090818 O\n0.821563 0.178437 0.407160 O\n0.356874 0.178437 0.407160 O\n0.821563 0.643126 0.407160 O\n0.177516 0.822484 0.590818 O\n0.644968 0.822484 0.590818 O\n0.177516 0.355032 0.590818 O\n0.490418 0.509582 0.750843 O\n0.019164 0.509582 0.750843 O\n0.490418 0.980836 0.750843 O\n0.509582 0.490418 0.250843 O\n0.980836 0.490418 0.250843 O\n0.509582 0.019164 0.250843 O\n",
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{
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"structure_string": "Ag6 O8\n1.0\n9.347988 0.000000 0.000000\n0.000000 3.772011 0.000000\n0.000000 1.412267 5.569444\nAg O\n6 8\ndirect\n0.858276 0.706139 0.551043 Ag\n0.358276 0.293861 0.948957 Ag\n0.141724 0.293861 0.448957 Ag\n0.641724 0.706139 0.051043 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.692046 0.947324 0.331031 O\n0.192046 0.052676 0.168969 O\n0.307954 0.052676 0.668969 O\n0.807954 0.947324 0.831031 O\n0.956931 0.532227 0.271140 O\n0.456931 0.467773 0.228860 O\n0.543069 0.532227 0.771140 O\n0.043069 0.467773 0.728860 O\n",
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{
"id": "mp-615366",
"created_at": "2022-09-04T14:48:24.177206Z",
"structure_string": "Fe4 S8\n1.0\n5.688319 0.000000 0.000000\n0.000000 5.767435 0.000000\n0.000000 0.000000 6.515493\nFe S\n4 8\ndirect\n0.750000 0.500000 0.104198 Fe\n0.250000 0.000000 0.104198 Fe\n0.750000 0.000000 0.895802 Fe\n0.250000 0.500000 0.895802 Fe\n0.388980 0.135417 0.774305 S\n0.111020 0.635417 0.225695 S\n0.611020 0.635417 0.774305 S\n0.888980 0.135417 0.225695 S\n0.611020 0.864583 0.225695 S\n0.388980 0.364583 0.225695 S\n0.111020 0.864583 0.774305 S\n0.888980 0.364583 0.774305 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 3.728085918353034,
"density_atomic": 0.056139341129704805,
"volume": 213.75384460382423,
"volume_molar": 10.727131168294967,
"formula_full": "Fe4 S8",
"formula_reduced": "FeS2",
"formula_anonymous": "AB2",
"energy": -71.88604644,
"energy_per_atom": -5.99050387,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.86204644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7546113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.433000Z",
"spacegroup": 54
},
{
"id": "mp-1095908",
"created_at": "2022-09-04T14:48:24.178546Z",
"structure_string": "Ca2 Cu1 Pd1\n1.0\n-5.413710 5.947556 8.405684\n5.413710 -5.947556 8.405684\n5.413710 5.947556 -8.405684\nCa Cu Pd\n2 1 1\ndirect\n0.000000 0.262346 0.262346 Ca\n0.000000 0.737654 0.737654 Ca\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"Pd"
],
"chemical_system": "Ca-Cu-Pd",
"density": 0.3836493014346153,
"density_atomic": 0.003694821081733465,
"volume": 1082.596399532114,
"volume_molar": 162.9886976062897,
"formula_full": "Ca2 Cu1 Pd1",
"formula_reduced": "Ca2CuPd",
"formula_anonymous": "ABC2",
"energy": -8.89352326,
"energy_per_atom": -2.223380815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.89352326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.166000Z",
"spacegroup": 71
}
]
}