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{
"id": "mp-1190687",
"created_at": "2022-09-04T14:46:37.668476Z",
"structure_string": "Cs4 Li8 Cl12\n1.0\n6.885769 0.000000 0.000000\n0.000000 7.473551 0.000000\n0.000000 0.000000 12.595919\nCs Li Cl\n4 8 12\ndirect\n0.750000 0.806885 0.000000 Cs\n0.250000 0.693115 0.500000 Cs\n0.250000 0.193115 0.000000 Cs\n0.750000 0.306885 0.500000 Cs\n0.739055 0.350709 0.185900 Li\n0.239055 0.149291 0.314100 Li\n0.260945 0.149291 0.685900 Li\n0.760945 0.350709 0.814100 Li\n0.260945 0.649291 0.814100 Li\n0.760945 0.850709 0.685900 Li\n0.739055 0.850709 0.314100 Li\n0.239055 0.649291 0.185900 Li\n0.558239 0.100147 0.246738 Cl\n0.058239 0.399853 0.253262 Cl\n0.441761 0.399853 0.746738 Cl\n0.941761 0.100147 0.753262 Cl\n0.441761 0.899853 0.753262 Cl\n0.941761 0.600147 0.746738 Cl\n0.558239 0.600147 0.253262 Cl\n0.058239 0.899853 0.246738 Cl\n0.750000 0.314970 0.000000 Cl\n0.250000 0.185030 0.500000 Cl\n0.250000 0.685030 0.000000 Cl\n0.750000 0.814970 0.500000 Cl\n",
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{
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"structure_string": "Zn4 Hg4 As4 H4 O20\n1.0\n6.427268 0.000000 0.000000\n0.000000 7.761684 0.000000\n0.000000 0.000000 8.838156\nZn Hg As H O\n4 4 4 4 20\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.886794 0.324895 Hg\n0.750000 0.113206 0.675105 Hg\n0.250000 0.386794 0.175105 Hg\n0.750000 0.613206 0.824895 Hg\n0.250000 0.860618 0.678184 As\n0.750000 0.139382 0.321816 As\n0.250000 0.360618 0.821816 As\n0.750000 0.639382 0.178184 As\n0.250000 0.740633 0.042772 H\n0.750000 0.259367 0.957228 H\n0.250000 0.240633 0.457228 H\n0.750000 0.759367 0.542772 H\n0.250000 0.860932 0.080475 O\n0.750000 0.139068 0.919525 O\n0.250000 0.360932 0.419525 O\n0.750000 0.639068 0.580475 O\n0.250000 0.674099 0.568506 O\n0.750000 0.325901 0.431494 O\n0.250000 0.174099 0.931494 O\n0.750000 0.825901 0.068506 O\n0.974297 0.626266 0.284743 O\n0.474297 0.373734 0.715257 O\n0.525703 0.126266 0.215257 O\n0.025703 0.873734 0.784743 O\n0.025703 0.373734 0.715257 O\n0.525703 0.626266 0.284743 O\n0.474297 0.873734 0.784743 O\n0.974297 0.126266 0.215257 O\n0.750000 0.978154 0.460652 O\n0.250000 0.021846 0.539348 O\n0.750000 0.478154 0.039348 O\n0.250000 0.521846 0.960652 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Zn4 Hg4 As4 H4 O20",
"formula_reduced": "ZnHgAsHO5",
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"spacegroup": 62
},
{
"id": "mp-773098",
"created_at": "2022-09-04T14:46:59.204333Z",
"structure_string": "Li4 Mn3 V1 O8\n1.0\n5.203860 -3.007641 0.000000\n5.203860 3.007641 0.000000\n3.465554 0.000000 4.910804\nLi Mn V O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 V\n0.260949 0.260949 0.260949 O\n0.258161 0.733273 0.782151 O\n0.782151 0.258161 0.733273 O\n0.739051 0.739051 0.739051 O\n0.733273 0.782151 0.258161 O\n0.741839 0.266727 0.217849 O\n0.217849 0.741839 0.266727 O\n0.266727 0.217849 0.741839 O\n",
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"formula_full": "Li4 Mn3 V1 O8",
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{
"id": "mp-643246",
"created_at": "2022-09-04T14:46:54.933106Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.627613 0.000000 0.000000\n0.000000 6.627613 0.000000\n0.000000 0.000000 6.627613\nYb Mg Ni H\n4 4 4 16\ndirect\n0.165834 0.665834 0.834166 Yb\n0.665834 0.834166 0.165834 Yb\n0.834166 0.165834 0.665834 Yb\n0.334166 0.334166 0.334166 Yb\n0.841392 0.341392 0.158608 Mg\n0.341392 0.158608 0.841392 Mg\n0.158608 0.841392 0.341392 Mg\n0.658608 0.658608 0.658608 Mg\n0.453963 0.953963 0.546037 Ni\n0.953963 0.546037 0.453963 Ni\n0.546037 0.453963 0.953963 Ni\n0.046037 0.046037 0.046037 Ni\n0.591281 0.091281 0.408719 H\n0.091281 0.408719 0.591281 H\n0.408719 0.591281 0.091281 H\n0.908719 0.908719 0.908719 H\n0.264559 0.947233 0.063419 H\n0.936581 0.764559 0.552767 H\n0.447233 0.436581 0.735441 H\n0.764559 0.552767 0.936581 H\n0.436581 0.735441 0.447233 H\n0.947233 0.063419 0.264559 H\n0.735441 0.447233 0.436581 H\n0.063419 0.264559 0.947233 H\n0.552767 0.936581 0.764559 H\n0.235441 0.052767 0.563419 H\n0.563419 0.235441 0.052767 H\n0.052767 0.563419 0.235441 H\n",
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"volume": 291.1195849541249,
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"formula_full": "Yb4 Mg4 Ni4 H16",
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"formula_anonymous": "ABCD4",
"energy": -105.06806825,
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{
"id": "mp-1233597",
"created_at": "2022-09-04T14:46:59.070075Z",
"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.784006 4.697791 3.046672\n0.209795 4.978956 -3.167291\n-5.159748 -0.242539 -3.227764\nMg Mn O F\n1 6 5 7\ndirect\n0.665056 0.334107 0.814603 Mg\n0.861876 0.726721 0.616684 Mn\n0.674856 0.322101 0.323365 Mn\n0.332156 0.696362 0.643710 Mn\n0.157170 0.288924 0.341245 Mn\n0.512567 0.916765 0.089201 Mn\n0.004277 0.981488 0.015804 Mn\n0.628748 0.570465 0.528986 O\n0.958285 0.195143 0.243333 O\n0.710836 0.095527 0.099141 O\n0.048846 0.788018 0.775614 O\n0.322497 0.956345 0.394793 O\n0.657515 0.057741 0.676450 F\n0.370346 0.412299 0.919206 F\n0.296853 0.927706 0.922778 F\n0.377307 0.413391 0.404694 F\n0.673378 0.591555 0.982410 F\n0.959565 0.324326 0.693923 F\n0.028604 0.661435 0.284892 F\n",
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"F"
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"volume": 238.62723842079686,
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"formula_full": "Mg1 Mn6 O5 F7",
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{
"id": "mp-554540",
"created_at": "2022-09-04T14:47:02.778694Z",
"structure_string": "Li15 Re3 O18\n1.0\n2.552151 -4.420455 0.000000\n2.552151 4.420455 0.000000\n0.000000 0.000000 14.328220\nLi Re O\n15 3 18\ndirect\n0.777579 0.222421 0.333333 Li\n0.119216 0.880784 0.833333 Li\n0.444165 0.888330 0.166667 Li\n0.111670 0.555835 0.500000 Li\n0.119216 0.238432 0.166667 Li\n0.777579 0.555158 0.666667 Li\n0.769892 0.230108 0.833333 Li\n0.111536 0.555768 0.000000 Li\n0.444165 0.555835 0.833333 Li\n0.444232 0.888464 0.666667 Li\n0.769892 0.539784 0.166667 Li\n0.444842 0.222421 0.000000 Li\n0.444232 0.555768 0.333333 Li\n0.761568 0.880784 0.500000 Li\n0.460216 0.230108 0.500000 Li\n0.110569 0.889431 0.333333 Re\n0.110569 0.221137 0.666667 Re\n0.778863 0.889431 0.000000 Re\n0.416251 0.527711 0.589223 O\n0.416709 0.192865 0.255680 O\n0.776156 0.192865 0.077653 O\n0.807135 0.583291 0.410986 O\n0.472289 0.888540 0.922556 O\n0.776156 0.583291 0.922347 O\n0.416709 0.223844 0.744320 O\n0.806260 0.918798 0.742757 O\n0.111460 0.583749 0.255890 O\n0.081202 0.193740 0.923909 O\n0.111460 0.527711 0.744110 O\n0.081202 0.887462 0.076091 O\n0.807135 0.223844 0.589014 O\n0.112538 0.193740 0.409424 O\n0.472289 0.583749 0.077444 O\n0.416251 0.888540 0.410777 O\n0.806260 0.887462 0.257243 O\n0.112538 0.918798 0.590576 O\n",
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{
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{
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{
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{
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{
"id": "mp-1028088",
"created_at": "2022-09-04T14:46:56.043875Z",
"structure_string": "Ce1 Mg14 Zr1\n1.0\n6.502669 0.000000 -0.000000\n-3.251334 5.631477 -0.000000\n0.000000 -0.000000 10.089022\nCe Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.166267 0.833133 0.125000 Mg\n0.177071 0.838535 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.661465 0.322929 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.661465 0.838535 0.625000 Mg\n0.334867 0.165133 0.367864 Mg\n0.334867 0.165133 0.882136 Mg\n0.334867 0.669735 0.367864 Mg\n0.334867 0.669735 0.882136 Mg\n0.830265 0.165133 0.367864 Mg\n0.830265 0.165133 0.882136 Mg\n0.833333 0.666667 0.381643 Mg\n0.833333 0.666667 0.868357 Mg\n0.166667 0.333333 0.125000 Zr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Zr"
],
"chemical_system": "Ce-Mg-Zr",
"density": 2.569128835351501,
"density_atomic": 0.043306885414624026,
"volume": 369.4562619041881,
"volume_molar": 13.90573508656529,
"formula_full": "Ce1 Mg14 Zr1",
"formula_reduced": "CeMg14Zr",
"formula_anonymous": "ABC14",
"energy": -35.58796987,
"energy_per_atom": -2.224248116875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.58796987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4060312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.529000Z",
"spacegroup": 187
},
{
"id": "mp-1216743",
"created_at": "2022-09-04T14:46:55.733783Z",
"structure_string": "V2 Fe1 Te4\n1.0\n1.989710 6.716129 0.000000\n-1.989710 6.716129 0.000000\n0.000000 3.439412 5.955639\nV Fe Te\n2 1 4\ndirect\n0.998474 0.998474 0.999476 V\n0.254563 0.254563 0.724488 V\n0.746939 0.746939 0.278056 Fe\n0.882870 0.882870 0.450641 Te\n0.117793 0.117793 0.536412 Te\n0.631864 0.631864 0.039962 Te\n0.367497 0.367497 0.970965 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"V",
"Fe",
"Te"
],
"chemical_system": "Fe-Te-V",
"density": 6.970141541085212,
"density_atomic": 0.04397753341340423,
"volume": 159.17218308261053,
"volume_molar": 13.693675594285304,
"formula_full": "V2 Fe1 Te4",
"formula_reduced": "V2FeTe4",
"formula_anonymous": "AB2C4",
"energy": -42.194515540000005,
"energy_per_atom": -6.027787934285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.50651554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9958534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.529000Z",
"spacegroup": 8
}
]
}