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{
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{
"id": "mp-753098",
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{
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"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:36:11.659000Z",
"spacegroup": 2
},
{
"id": "mp-1181747",
"created_at": "2022-09-04T14:47:31.634983Z",
"structure_string": "Cr4 O8\n1.0\n4.764427 0.000038 -0.000024\n0.000066 9.279448 0.000001\n-0.000015 0.000000 3.009360\nCr O\n4 8\ndirect\n0.522900 0.639671 0.249999 Cr\n0.977125 0.139648 0.249999 Cr\n0.477492 0.360353 0.750001 Cr\n0.022586 0.860361 0.749999 Cr\n0.258673 0.284373 0.250002 O\n0.241330 0.784343 0.250000 O\n0.741302 0.715628 0.750001 O\n0.758629 0.215652 0.750001 O\n0.680410 0.452627 0.250016 O\n0.819570 0.952660 0.249984 O\n0.319760 0.547340 0.749985 O\n0.180223 0.047345 0.750014 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cr-O",
"density": 4.193291391832299,
"density_atomic": 0.09019330108627016,
"volume": 133.04757510230127,
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"formula_full": "Cr4 O8",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -102.08971611,
"energy_per_atom": -8.5074763425,
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"updated_at": "2021-11-28T01:38:15.275000Z",
"spacegroup": 62
},
{
"id": "mp-1215777",
"created_at": "2022-09-04T14:39:47.061987Z",
"structure_string": "Zn2 Cr1 Fe3 O8\n1.0\n5.233773 -3.012936 0.000000\n5.233773 3.012936 0.000000\n3.499310 0.000000 4.921889\nZn Cr Fe O\n2 1 3 8\ndirect\n0.625265 0.625265 0.625265 Zn\n0.374735 0.374735 0.374735 Zn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.239783 0.239783 0.239783 O\n0.238725 0.782108 0.238725 O\n0.782108 0.238725 0.238725 O\n0.238725 0.238725 0.782108 O\n0.760217 0.760217 0.760217 O\n0.761275 0.217892 0.761275 O\n0.217892 0.761275 0.761275 O\n0.761275 0.761275 0.217892 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"Fe",
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],
"chemical_system": "Cr-Fe-O-Zn",
"density": 5.117090535061672,
"density_atomic": 0.09019063317413036,
"volume": 155.2267625505002,
"volume_molar": 6.67712438427292,
"formula_full": "Zn2 Cr1 Fe3 O8",
"formula_reduced": "Zn2CrFe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -103.37875474,
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"updated_at": "2021-11-28T01:34:43.295000Z",
"spacegroup": 166
},
{
"id": "mp-12875",
"created_at": "2022-09-04T14:40:19.863239Z",
"structure_string": "Re2 O4\n1.0\n4.924958 0.000000 0.000000\n0.000000 4.924958 0.000000\n0.000000 0.000000 2.742747\nRe O\n2 4\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.717583 0.717583 0.000000 O\n0.217583 0.782417 0.500000 O\n0.282417 0.282417 0.000000 O\n0.782417 0.217583 0.500000 O\n",
"nsites": 6,
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"elements": [
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"density": 10.893177295164286,
"density_atomic": 0.09019042621843981,
"volume": 66.52590803227932,
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"formula_full": "Re2 O4",
"formula_reduced": "ReO2",
"formula_anonymous": "AB2",
"energy": -55.33169801,
"energy_per_atom": -9.221949668333332,
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"updated_at": "2021-11-28T01:34:59.524000Z",
"spacegroup": 136
},
{
"id": "mp-1245976",
"created_at": "2022-09-04T14:46:41.558493Z",
"structure_string": "Fe6 Si2 N8\n1.0\n6.228282 0.000000 0.000000\n0.000000 4.767385 0.000000\n0.000000 0.000000 5.974659\nFe Si N\n6 2 8\ndirect\n0.759765 0.658927 0.287800 Fe\n0.240235 0.658927 0.287800 Fe\n0.740235 0.341073 0.787800 Fe\n0.259765 0.341073 0.787800 Fe\n0.500000 0.819092 0.001153 Fe\n0.000000 0.180908 0.501153 Fe\n0.000000 0.855152 0.985100 Si\n0.500000 0.144848 0.485100 Si\n0.730316 0.349975 0.464163 N\n0.269684 0.349975 0.464163 N\n0.769684 0.650025 0.964163 N\n0.230316 0.650025 0.964163 N\n0.500000 0.852670 0.316967 N\n0.000000 0.147330 0.816967 N\n0.500000 0.089808 0.777852 N\n0.000000 0.910192 0.277852 N\n",
"nsites": 16,
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"elements": [
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"N"
],
"chemical_system": "Fe-N-Si",
"density": 4.7109636286459935,
"density_atomic": 0.09018999559065607,
"volume": 177.4032684580555,
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"formula_full": "Fe6 Si2 N8",
"formula_reduced": "Fe3SiN4",
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"spacegroup": 31
},
{
"id": "mp-34761",
"created_at": "2022-09-04T14:43:34.486542Z",
"structure_string": "Ta10 N12\n1.0\n3.278843 -5.679122 0.000000\n3.278843 5.679122 0.000000\n0.000000 0.000000 6.549900\nTa N\n10 12\ndirect\n0.666667 0.333333 0.500000 Ta\n0.758931 0.000000 0.750000 Ta\n0.000000 0.241069 0.250000 Ta\n0.758931 0.758931 0.250000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.241069 0.241069 0.750000 Ta\n0.000000 0.758931 0.750000 Ta\n0.241069 0.000000 0.250000 Ta\n0.333333 0.666667 0.500000 Ta\n0.000000 0.670583 0.069998 N\n0.000000 0.670583 0.430002 N\n0.000000 0.329417 0.569998 N\n0.000000 0.329417 0.930002 N\n0.329417 0.329417 0.430002 N\n0.329417 0.329417 0.069998 N\n0.329417 0.000000 0.569998 N\n0.329417 0.000000 0.930002 N\n0.670583 0.670583 0.569998 N\n0.670583 0.670583 0.930002 N\n0.670583 0.000000 0.069998 N\n0.670583 0.000000 0.430002 N\n",
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"elements": [
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"volume": 243.93071315769942,
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"formula_full": "Ta10 N12",
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"energy": -229.02680276,
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"spacegroup": 193
},
{
"id": "mp-760943",
"created_at": "2022-09-04T14:43:04.804577Z",
"structure_string": "Li4 V3 Ni3 Te2 O16\n1.0\n2.900979 5.202889 0.000000\n-2.900979 5.202889 0.000000\n0.000000 0.085431 10.284531\nLi V Ni Te O\n4 3 3 2 16\ndirect\n0.658613 0.658613 0.902032 Li\n0.005105 0.005105 0.986632 Li\n0.001412 0.001412 0.493885 Li\n0.334958 0.334958 0.406128 Li\n0.357399 0.838058 0.220934 V\n0.838058 0.357399 0.220934 V\n0.183117 0.183117 0.734008 V\n0.830310 0.830310 0.206821 Ni\n0.169140 0.656093 0.716561 Ni\n0.656093 0.169140 0.716561 Ni\n0.667695 0.667695 0.515933 Te\n0.351167 0.351167 0.997166 Te\n0.329715 0.836590 0.603310 O\n0.511477 0.511477 0.322984 O\n0.656707 0.656707 0.101587 O\n0.002007 0.002007 0.304175 O\n0.013432 0.013432 0.799581 O\n0.836590 0.329715 0.603310 O\n0.484918 0.984547 0.317135 O\n0.984547 0.484918 0.317135 O\n0.147047 0.147047 0.110795 O\n0.838333 0.838333 0.598853 O\n0.016097 0.472138 0.831025 O\n0.472138 0.016097 0.831025 O\n0.313437 0.313437 0.607842 O\n0.174163 0.683547 0.095680 O\n0.480409 0.480409 0.849997 O\n0.683547 0.174163 0.095680 O\n",
"nsites": 28,
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"formula_full": "Li4 V3 Ni3 Te2 O16",
"formula_reduced": "Li4V3Ni3(TeO8)2",
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{
"id": "mp-1227180",
"created_at": "2022-09-04T14:45:38.425704Z",
"structure_string": "Ca2 Lu2 Mn4 O12\n1.0\n5.293737 0.000000 0.000000\n0.000000 5.538659 0.000000\n0.000000 0.000000 7.563288\nCa Lu Mn O\n2 2 4 12\ndirect\n0.235990 0.444768 0.500000 Ca\n0.764010 0.944768 0.500000 Ca\n0.265261 0.571452 0.000000 Lu\n0.734739 0.071452 0.000000 Lu\n0.753896 0.502508 0.749591 Mn\n0.246104 0.002508 0.250409 Mn\n0.753896 0.502508 0.250409 Mn\n0.246104 0.002508 0.749591 Mn\n0.547316 0.799027 0.814109 O\n0.452684 0.299027 0.185891 O\n0.940498 0.194507 0.285509 O\n0.059502 0.694507 0.714491 O\n0.940498 0.194507 0.714491 O\n0.059502 0.694507 0.285509 O\n0.547316 0.799027 0.185891 O\n0.452684 0.299027 0.814109 O\n0.139952 0.962720 0.000000 O\n0.860048 0.462720 0.000000 O\n0.336951 0.028975 0.500000 O\n0.663049 0.528975 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 221.7571476658542,
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"formula_full": "Ca2 Lu2 Mn4 O12",
"formula_reduced": "CaLuMn2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "mp-780135",
"created_at": "2022-09-04T14:45:41.942764Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.211694 0.000000 0.000000\n-1.392827 7.692185 0.000000\n-2.595352 -3.569610 7.889819\nLi Mn B O\n4 6 6 18\ndirect\n0.321320 0.005265 0.380206 Li\n0.663624 0.322588 0.052114 Li\n0.336376 0.677412 0.947886 Li\n0.678680 0.994735 0.619794 Li\n0.350919 0.596008 0.592303 Mn\n0.268157 0.014337 0.722643 Mn\n0.059671 0.295309 0.959322 Mn\n0.940329 0.704691 0.040678 Mn\n0.731843 0.985663 0.277357 Mn\n0.649081 0.403992 0.407697 Mn\n0.697128 0.951804 0.934284 B\n0.601276 0.349128 0.717579 B\n0.964638 0.691671 0.371309 B\n0.035362 0.308329 0.628691 B\n0.398724 0.650872 0.282421 B\n0.302872 0.048196 0.065716 B\n0.568479 0.880340 0.760672 O\n0.393284 0.525317 0.366752 O\n0.840846 0.135684 0.027518 O\n0.337052 0.166806 0.981634 O\n0.749324 0.419188 0.885493 O\n0.118435 0.731908 0.534799 O\n0.463663 0.163921 0.624672 O\n0.788112 0.520096 0.279437 O\n0.997002 0.827957 0.306685 O\n0.002998 0.172043 0.693315 O\n0.211888 0.479904 0.720563 O\n0.536337 0.836079 0.375328 O\n0.881565 0.268092 0.465201 O\n0.250676 0.580812 0.114507 O\n0.662948 0.833194 0.018366 O\n0.159154 0.864316 0.972482 O\n0.606716 0.474683 0.633248 O\n0.431521 0.119660 0.239328 O\n",
"nsites": 34,
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"formula_full": "Li4 Mn6 B6 O18",
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{
"id": "mp-777566",
"created_at": "2022-09-04T14:41:03.813617Z",
"structure_string": "Li4 V4 F16\n1.0\n4.593728 0.000000 0.000000\n0.000000 4.958808 0.000000\n0.000000 0.000000 11.682010\nLi V F\n4 4 16\ndirect\n0.000000 0.250000 0.054138 Li\n0.000000 0.750000 0.945862 Li\n0.500000 0.250000 0.554138 Li\n0.500000 0.750000 0.445862 Li\n0.000000 0.250000 0.320895 V\n0.000000 0.750000 0.679105 V\n0.500000 0.250000 0.820895 V\n0.500000 0.750000 0.179105 V\n0.229033 0.421533 0.192391 F\n0.229033 0.921533 0.807609 F\n0.249857 0.915328 0.067819 F\n0.249857 0.415328 0.932181 F\n0.250143 0.915328 0.567819 F\n0.250143 0.415328 0.432181 F\n0.270967 0.921533 0.307609 F\n0.270967 0.421533 0.692391 F\n0.729033 0.078467 0.692391 F\n0.729033 0.578467 0.307609 F\n0.749857 0.084672 0.432181 F\n0.749857 0.584672 0.567819 F\n0.750143 0.584672 0.067819 F\n0.750143 0.084672 0.932181 F\n0.770967 0.078467 0.192391 F\n0.770967 0.578467 0.807609 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "F-Li-V",
"density": 3.3415813562306775,
"density_atomic": 0.09018848638918842,
"volume": 266.10935564916036,
"volume_molar": 6.677283321967271,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
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"energy_per_atom": -6.294660968333333,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -136.87986324,
"band_gap": 2.1702,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9764253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.501000Z",
"spacegroup": 60
},
{
"id": "mp-976578",
"created_at": "2022-09-04T14:40:33.720773Z",
"structure_string": "Nd6 H18\n1.0\n3.333317 -5.773474 0.000000\n3.333317 5.773474 0.000000\n0.000000 0.000000 6.913808\nNd H\n6 18\ndirect\n0.663816 0.000000 0.250000 Nd\n0.000000 0.663816 0.250000 Nd\n0.336184 0.336184 0.250000 Nd\n0.663816 0.663816 0.750000 Nd\n0.000000 0.336184 0.750000 Nd\n0.336184 0.000000 0.750000 Nd\n0.677968 0.653000 0.094278 H\n0.347000 0.024968 0.094278 H\n0.975032 0.322032 0.094278 H\n0.333333 0.666667 0.179787 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.320213 H\n0.024968 0.347000 0.405722 H\n0.322032 0.975032 0.405722 H\n0.653000 0.677968 0.405722 H\n0.677968 0.024968 0.594278 H\n0.347000 0.322032 0.594278 H\n0.975032 0.653000 0.594278 H\n0.333333 0.666667 0.679787 H\n0.000000 0.000000 0.750000 H\n0.666667 0.333333 0.820213 H\n0.024968 0.677968 0.905722 H\n0.653000 0.975032 0.905722 H\n0.322032 0.347000 0.905722 H\n",
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"elements": [
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"chemical_system": "H-Nd",
"density": 5.513675030833194,
"density_atomic": 0.09018827899657768,
"volume": 266.1099675813829,
"volume_molar": 6.677298676725519,
"formula_full": "Nd6 H18",
"formula_reduced": "NdH3",
"formula_anonymous": "AB3",
"energy": -105.90243071,
"energy_per_atom": -4.412601279583334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -102.68043071,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.657000Z",
"spacegroup": 165
}
]
}