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{
"id": "mp-16371",
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"structure_string": "Th2 Ge4\n1.0\n2.035486 -8.298651 0.000000\n2.035486 8.298651 0.000000\n0.000000 0.000000 4.200411\nTh Ge\n2 4\ndirect\n0.861235 0.138765 0.000000 Th\n0.138765 0.861235 0.000000 Th\n0.700705 0.299295 0.500000 Ge\n0.299295 0.700705 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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{
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{
"id": "mp-763993",
"created_at": "2022-09-04T14:39:36.123879Z",
"structure_string": "Li6 Ti3 V3 O12\n1.0\n1.485552 0.870666 4.887110\n-6.024878 0.021717 -0.006118\n-1.655515 -7.747146 0.047454\nLi Ti V O\n6 3 3 12\ndirect\n0.499754 0.831643 0.168290 Li\n0.993393 0.670220 0.334763 Li\n0.499988 0.499957 0.499990 Li\n0.006673 0.329821 0.665231 Li\n0.500270 0.168403 0.831713 Li\n0.999931 0.999965 0.999994 Li\n0.499913 0.671835 0.828715 Ti\n0.500105 0.328319 0.171163 Ti\n0.500022 0.999752 0.500245 Ti\n0.000292 0.829255 0.670371 V\n0.999704 0.170806 0.329571 V\n0.999975 0.499977 0.000030 V\n0.259040 0.813416 0.916473 O\n0.735624 0.988162 0.747855 O\n0.739366 0.847912 0.423817 O\n0.264824 0.672718 0.590031 O\n0.264835 0.347918 0.924052 O\n0.740616 0.507409 0.763485 O\n0.259293 0.492625 0.236455 O\n0.735185 0.651899 0.076101 O\n0.734647 0.327025 0.409695 O\n0.260642 0.152033 0.576272 O\n0.264884 0.012289 0.252206 O\n0.741061 0.186637 0.083479 O\n",
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"elements": [
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"volume": 228.4734093682284,
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"formula_full": "Li6 Ti3 V3 O12",
"formula_reduced": "Li2TiVO4",
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"energy": -187.52441967,
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{
"id": "mp-1215207",
"created_at": "2022-09-04T14:39:08.389462Z",
"structure_string": "Zr1 Sc1 Fe4\n1.0\n0.000000 3.511246 3.511246\n3.511246 0.000000 3.511246\n3.511246 3.511246 0.000000\nZr Sc Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sc\n0.624610 0.624610 0.126171 Fe\n0.624610 0.126171 0.624610 Fe\n0.126171 0.624610 0.624610 Fe\n0.624610 0.624610 0.624610 Fe\n",
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"volume": 86.57923976745582,
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{
"id": "mp-778614",
"created_at": "2022-09-04T14:39:38.174937Z",
"structure_string": "Li4 Cr2 Ni3 Sn1 P6 O24\n1.0\n8.419752 0.000000 0.000000\n4.005777 7.714192 0.000000\n3.997775 2.560049 7.294408\nLi Cr Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254019 0.649113 0.850239 Li\n0.707443 0.359754 0.155252 Li\n0.365894 0.150326 0.706415 Li\n0.144509 0.702740 0.363430 Li\n0.989711 0.997336 0.998644 Cr\n0.507789 0.499984 0.500574 Cr\n0.854849 0.855247 0.852075 Ni\n0.646496 0.647578 0.644249 Ni\n0.353525 0.348279 0.351708 Ni\n0.148973 0.148010 0.153372 Sn\n0.749852 0.044798 0.457918 P\n0.445129 0.750723 0.041621 P\n0.056790 0.460816 0.752777 P\n0.942942 0.553709 0.254172 P\n0.561974 0.252680 0.949623 P\n0.253982 0.946074 0.558175 P\n0.895228 0.501957 0.693397 O\n0.695598 0.889553 0.482325 O\n0.945059 0.731951 0.087048 O\n0.453405 0.697000 0.893866 O\n0.978365 0.392480 0.193676 O\n0.748796 0.568705 0.403223 O\n0.751739 0.098558 0.926746 O\n0.552194 0.416607 0.769348 O\n0.817204 0.013805 0.606333 O\n0.403613 0.752979 0.576590 O\n0.903321 0.079271 0.254170 O\n0.601948 0.818589 0.994535 O\n0.401109 0.181212 0.988383 O\n0.099928 0.921839 0.747388 O\n0.592916 0.239928 0.431961 O\n0.191822 0.978271 0.397520 O\n0.428640 0.595325 0.235307 O\n0.239496 0.907819 0.075995 O\n0.254505 0.433040 0.596021 O\n0.041553 0.603414 0.817242 O\n0.527087 0.309594 0.107711 O\n0.078070 0.259577 0.906658 O\n0.314372 0.103837 0.523444 O\n0.100155 0.514522 0.323869 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li4 Cr2 Ni3 Sn1 P6 O24",
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{
"id": "mp-682548",
"created_at": "2022-09-04T14:39:32.751777Z",
"structure_string": "Cs5 Te3 H4 N1 Cl18\n1.0\n3.760976 -6.514201 0.000000\n3.760976 6.514201 0.000000\n0.000000 0.000000 18.426694\nCs Te H N Cl\n5 3 4 1 18\ndirect\n0.333333 0.666667 0.916764 Cs\n0.000000 0.000000 0.583326 Cs\n0.666667 0.333333 0.249910 Cs\n0.666667 0.333333 0.750002 Cs\n0.333333 0.666667 0.416653 Cs\n0.666667 0.333333 0.000287 Te\n0.333333 0.666667 0.666674 Te\n0.000000 0.000000 0.333037 Te\n0.075059 0.150118 0.102099 H\n0.849882 0.924941 0.102099 H\n0.000000 0.000000 0.026838 H\n0.075059 0.924941 0.102099 H\n0.000000 0.000000 0.083558 N\n0.828434 0.171566 0.919630 Cl\n0.171939 0.343878 0.747363 Cl\n0.656122 0.828061 0.747363 Cl\n0.343133 0.171566 0.919630 Cl\n0.838669 0.677338 0.413962 Cl\n0.494727 0.505273 0.585970 Cl\n0.171939 0.828061 0.747363 Cl\n0.828434 0.656867 0.919630 Cl\n0.322662 0.161331 0.413962 Cl\n0.010547 0.505273 0.585970 Cl\n0.504983 0.009967 0.080880 Cl\n0.161251 0.838749 0.252190 Cl\n0.838669 0.161331 0.413962 Cl\n0.494727 0.989453 0.585970 Cl\n0.990033 0.495017 0.080880 Cl\n0.677498 0.838749 0.252190 Cl\n0.504983 0.495017 0.080880 Cl\n0.161251 0.322502 0.252190 Cl\n",
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"formula_full": "Cs5 Te3 H4 N1 Cl18",
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{
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"structure_string": "Mg14 Al1 Sb1\n1.0\n6.361285 0.000000 0.000000\n-3.180643 5.509034 0.000000\n0.000000 0.000000 10.291534\nMg Al Sb\n14 1 1\ndirect\n0.166973 0.833486 0.125000 Mg\n0.165863 0.832931 0.625000 Mg\n0.666514 0.333027 0.125000 Mg\n0.667069 0.334137 0.625000 Mg\n0.666514 0.833486 0.125000 Mg\n0.667069 0.832931 0.625000 Mg\n0.333912 0.166088 0.372320 Mg\n0.333912 0.166088 0.877680 Mg\n0.333912 0.667824 0.372320 Mg\n0.333912 0.667824 0.877680 Mg\n0.832176 0.166088 0.372320 Mg\n0.832176 0.166088 0.877680 Mg\n0.833333 0.666667 0.375293 Mg\n0.833333 0.666667 0.874707 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
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{
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{
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"structure_string": "Ga1 Cu3\n1.0\n-1.808396 1.808396 3.840026\n1.808396 -1.808396 3.840026\n1.808397 1.808396 -3.840026\nGa Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
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{
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{
"id": "mp-505772",
"created_at": "2022-09-04T14:39:15.911839Z",
"structure_string": "Rb8 Na4 H20 C8 O32\n1.0\n8.230537 0.000000 0.000000\n0.000000 9.504685 0.000000\n0.000000 0.000000 12.193454\nRb Na H C O\n8 4 20 8 32\ndirect\n0.489206 0.778490 0.108019 Rb\n0.989206 0.221510 0.891981 Rb\n0.010794 0.278490 0.391981 Rb\n0.510794 0.721510 0.608019 Rb\n0.510794 0.221510 0.891981 Rb\n0.010794 0.778490 0.108019 Rb\n0.989206 0.721510 0.608019 Rb\n0.489206 0.278490 0.391981 Rb\n0.750000 0.939266 0.316184 Na\n0.250000 0.060734 0.683816 Na\n0.750000 0.439266 0.183816 Na\n0.250000 0.560734 0.816184 Na\n0.750000 0.496051 0.471284 H\n0.250000 0.503949 0.528716 H\n0.750000 0.996051 0.028716 H\n0.250000 0.003949 0.971284 H\n0.889910 0.617105 0.866368 H\n0.389910 0.382895 0.133632 H\n0.610090 0.117105 0.633632 H\n0.110090 0.882895 0.366368 H\n0.110090 0.382895 0.133632 H\n0.610090 0.617105 0.866368 H\n0.389910 0.882895 0.366368 H\n0.889910 0.117105 0.633632 H\n0.882965 0.483233 0.790879 H\n0.382965 0.516767 0.209121 H\n0.617035 0.983233 0.709121 H\n0.117035 0.016767 0.290879 H\n0.117035 0.516767 0.209121 H\n0.617035 0.483233 0.790879 H\n0.382965 0.016767 0.290879 H\n0.882965 0.983233 0.709121 H\n0.750000 0.650131 0.356133 C\n0.250000 0.349869 0.643867 C\n0.750000 0.150131 0.143867 C\n0.250000 0.849869 0.856133 C\n0.750000 0.359696 0.631648 C\n0.250000 0.640304 0.368352 C\n0.750000 0.859696 0.868352 C\n0.250000 0.140304 0.131648 C\n0.750000 0.740299 0.433234 O\n0.250000 0.259701 0.566766 O\n0.750000 0.240299 0.066766 O\n0.250000 0.759701 0.933234 O\n0.750000 0.679297 0.253814 O\n0.250000 0.320703 0.746186 O\n0.750000 0.179297 0.246186 O\n0.250000 0.820703 0.753814 O\n0.750000 0.510434 0.382205 O\n0.250000 0.489566 0.617795 O\n0.750000 0.010434 0.117795 O\n0.250000 0.989566 0.882205 O\n0.750000 0.483410 0.584355 O\n0.250000 0.516590 0.415645 O\n0.750000 0.983410 0.915645 O\n0.250000 0.016590 0.084355 O\n0.750000 0.245554 0.572981 O\n0.250000 0.754446 0.427019 O\n0.750000 0.745554 0.927019 O\n0.250000 0.254446 0.072981 O\n0.750000 0.354678 0.738316 O\n0.250000 0.645322 0.261684 O\n0.750000 0.854678 0.761684 O\n0.250000 0.145322 0.238316 O\n0.960531 0.545626 0.830754 O\n0.460531 0.454374 0.169246 O\n0.539469 0.045626 0.669246 O\n0.039469 0.954374 0.330754 O\n0.039469 0.454374 0.169246 O\n0.539469 0.545626 0.830754 O\n0.460531 0.954374 0.330754 O\n0.960531 0.045626 0.669246 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
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"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-Rb",
"density": 2.4439981896208223,
"density_atomic": 0.07548138360230904,
"volume": 953.877586284699,
"volume_molar": 7.978312628354864,
"formula_full": "Rb8 Na4 H20 C8 O32",
"formula_reduced": "Rb2NaH5(CO4)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -439.43740699,
"energy_per_atom": -6.103297319305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.45340699,
"band_gap": 4.1978,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026059,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.063000Z",
"spacegroup": 62
},
{
"id": "mp-545728",
"created_at": "2022-09-04T14:39:42.592334Z",
"structure_string": "Pr1 Bi2 I1 O4\n1.0\n4.023883 0.000000 0.000000\n0.000000 4.023883 0.000000\n0.000000 0.000000 9.806738\nPr Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.261030 Bi\n0.500000 0.500000 0.738970 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.848664 O\n0.000000 0.500000 0.151336 O\n0.500000 0.000000 0.848664 O\n0.500000 0.000000 0.151336 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-O-Pr",
"density": 7.8408328598783745,
"density_atomic": 0.05038192131015092,
"volume": 158.78711632992378,
"volume_molar": 11.952979567666196,
"formula_full": "Pr1 Bi2 I1 O4",
"formula_reduced": "PrBi2IO4",
"formula_anonymous": "ABC2D4",
"energy": -51.97937822,
"energy_per_atom": -6.4974222775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.85237822,
"band_gap": 1.2196999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.064000Z",
"spacegroup": 123
}
]
}