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{
"id": "mp-754363",
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"structure_string": "Ba2 Hf1 O4\n1.0\n-2.097164 2.097164 6.811954\n2.097164 -2.097164 6.811954\n2.097164 2.097164 -6.811954\nBa Hf O\n2 1 4\ndirect\n0.352681 0.352681 0.000000 Ba\n0.647319 0.647319 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.155068 0.155068 0.000000 O\n0.844932 0.844932 0.000000 O\n",
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{
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"structure_string": "Y2 Cu1 O4\n1.0\n-1.942158 1.942158 5.884806\n1.942158 -1.942158 5.884806\n1.942158 1.942158 -5.884806\nY Cu O\n2 1 4\ndirect\n0.348108 0.348108 0.000000 Y\n0.651892 0.651892 0.000000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"updated_at": "2021-11-28T01:35:32.856000Z",
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},
{
"id": "mp-754365",
"created_at": "2022-09-04T14:43:10.779864Z",
"structure_string": "Li4 Cr4 O14\n1.0\n4.262313 3.826454 0.000000\n-4.262313 3.826454 0.000000\n0.000000 3.691187 9.273571\nLi Cr O\n4 4 14\ndirect\n0.655568 0.291885 0.490216 Li\n0.708115 0.344432 0.009784 Li\n0.291885 0.655568 0.990216 Li\n0.344432 0.708115 0.509784 Li\n0.810078 0.790214 0.207564 Cr\n0.790214 0.810078 0.707564 Cr\n0.209786 0.189922 0.292436 Cr\n0.189922 0.209786 0.792436 Cr\n0.676372 0.982213 0.116015 O\n0.930495 0.618682 0.109298 O\n0.612083 0.619241 0.359638 O\n0.982213 0.676372 0.616015 O\n0.046999 0.953001 0.250000 O\n0.618682 0.930495 0.609298 O\n0.619241 0.612083 0.859638 O\n0.380759 0.387917 0.140362 O\n0.381318 0.069505 0.390702 O\n0.953001 0.046999 0.750000 O\n0.017787 0.323628 0.383985 O\n0.387917 0.380759 0.640362 O\n0.069505 0.381318 0.890702 O\n0.323628 0.017787 0.883985 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Cr-Li-O",
"density": 2.5237280603063725,
"density_atomic": 0.07272836902082405,
"volume": 302.49544017274496,
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"formula_full": "Li4 Cr4 O14",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -156.86662726,
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"spacegroup": 15
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{
"id": "mp-754367",
"created_at": "2022-09-04T14:44:21.063004Z",
"structure_string": "Li4 Nb3 Fe3 Ni2 O16\n1.0\n3.052138 5.281819 0.000000\n-3.052138 5.281819 0.000000\n0.000000 0.060752 9.815641\nLi Nb Fe Ni O\n4 3 3 2 16\ndirect\n0.331258 0.331258 0.099644 Li\n0.993500 0.993500 0.993590 Li\n0.987723 0.987723 0.508821 Li\n0.663595 0.663595 0.624919 Li\n0.170661 0.170661 0.785455 Nb\n0.832896 0.338555 0.286032 Nb\n0.338555 0.832896 0.286032 Nb\n0.661574 0.170135 0.784276 Fe\n0.170135 0.661574 0.784276 Fe\n0.832708 0.832708 0.282970 Fe\n0.340250 0.340250 0.524553 Ni\n0.673806 0.673806 0.988121 Ni\n0.686496 0.160043 0.392627 O\n0.481355 0.481355 0.666014 O\n0.329881 0.329881 0.899791 O\n0.002895 0.002895 0.687515 O\n0.004143 0.004143 0.179671 O\n0.160043 0.686496 0.392627 O\n0.476899 0.035427 0.661639 O\n0.035427 0.476899 0.661639 O\n0.841919 0.841919 0.893913 O\n0.157424 0.157424 0.396250 O\n0.964605 0.514412 0.171088 O\n0.514412 0.964605 0.171088 O\n0.661089 0.661089 0.400186 O\n0.847225 0.324137 0.898293 O\n0.514350 0.514350 0.172811 O\n0.324137 0.847225 0.898293 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Fe-Li-Nb-Ni-O",
"density": 4.4463006622690555,
"density_atomic": 0.08847522773067475,
"volume": 316.4727655206959,
"volume_molar": 6.806584073828947,
"formula_full": "Li4 Nb3 Fe3 Ni2 O16",
"formula_reduced": "Li4Nb3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.79882133,
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"updated_at": "2021-11-28T01:36:31.163000Z",
"spacegroup": 8
},
{
"id": "mp-754368",
"created_at": "2022-09-04T14:40:33.768700Z",
"structure_string": "Na2 Sb2 O4\n1.0\n3.863168 3.791135 0.000000\n-3.863168 3.791135 0.000000\n0.000000 3.540483 4.391107\nNa Sb O\n2 2 4\ndirect\n0.623117 0.376883 0.750000 Na\n0.376883 0.623117 0.250000 Na\n0.107946 0.892054 0.750000 Sb\n0.892054 0.107946 0.250000 Sb\n0.740429 0.856417 0.747331 O\n0.856417 0.740429 0.247331 O\n0.143583 0.259571 0.752669 O\n0.259571 0.143583 0.252669 O\n",
"nsites": 8,
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],
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"density": 4.563711055896512,
"density_atomic": 0.06219752836026955,
"volume": 128.62247441186472,
"volume_molar": 9.682283072596844,
"formula_full": "Na2 Sb2 O4",
"formula_reduced": "NaSbO2",
"formula_anonymous": "ABC2",
"energy": -45.54723178,
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"updated_at": "2021-11-28T01:34:53.336000Z",
"spacegroup": 15
},
{
"id": "mp-754369",
"created_at": "2022-09-04T14:40:13.832814Z",
"structure_string": "Na8 Mg2 O6\n1.0\n2.970166 5.593047 0.000000\n-2.970166 5.593047 0.000000\n0.000000 3.097061 7.499886\nNa Mg O\n8 2 6\ndirect\n0.485916 0.921735 0.839005 Na\n0.921735 0.485916 0.339005 Na\n0.268126 0.971833 0.538025 Na\n0.031155 0.732609 0.931827 Na\n0.971833 0.268126 0.038025 Na\n0.732609 0.031155 0.431827 Na\n0.120954 0.448265 0.637569 Na\n0.448265 0.120954 0.137569 Na\n0.663293 0.380558 0.752744 Mg\n0.380558 0.663293 0.252744 Mg\n0.678922 0.685872 0.602103 O\n0.685872 0.678922 0.102103 O\n0.358564 0.346645 0.847741 O\n0.346645 0.358564 0.347741 O\n0.006301 0.114131 0.803356 O\n0.114131 0.006301 0.303356 O\n",
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],
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"density": 2.1892889408930696,
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"volume": 249.18038293763783,
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"formula_full": "Na8 Mg2 O6",
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"formula_anonymous": "AB3C4",
"energy": -71.82256535,
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"spacegroup": 9
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{
"id": "mp-754370",
"created_at": "2022-09-04T14:39:33.007058Z",
"structure_string": "Ba6 Ge2 O10\n1.0\n-3.702065 3.702065 5.898933\n3.702065 -3.702065 5.898933\n3.702065 3.702065 -5.898933\nBa Ge O\n6 2 10\ndirect\n0.818437 0.318437 0.136874 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.318437 0.181563 0.500000 Ba\n0.681563 0.818437 0.500000 Ba\n0.181563 0.681563 0.863126 Ba\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.522931 0.022931 0.231058 O\n0.977069 0.208127 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.708127 0.477069 0.500000 O\n0.791873 0.291873 0.768942 O\n0.291873 0.522931 0.500000 O\n0.208127 0.708127 0.231058 O\n0.022931 0.791873 0.500000 O\n0.477069 0.977069 0.768942 O\n",
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"elements": [
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],
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"density": 5.7984548277458385,
"density_atomic": 0.05566099567801392,
"volume": 323.3862380782023,
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"formula_full": "Ba6 Ge2 O10",
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"formula_anonymous": "AB3C5",
"energy": -121.47946713,
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"spacegroup": 140
},
{
"id": "mp-754371",
"created_at": "2022-09-04T14:39:09.336439Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.697247 0.000000 0.000000\n0.152869 5.580207 0.000000\n0.190242 0.546353 7.729421\nMn O F\n6 7 5\ndirect\n0.458941 0.487059 0.005909 Mn\n0.515751 0.844994 0.675007 Mn\n0.542946 0.177834 0.327733 Mn\n0.992480 0.323775 0.667722 Mn\n0.989833 0.658953 0.336702 Mn\n0.999080 0.007187 0.985726 Mn\n0.810331 0.376680 0.446459 O\n0.811236 0.035239 0.765281 O\n0.697772 0.207328 0.094961 O\n0.695677 0.874860 0.435303 O\n0.307372 0.460208 0.238356 O\n0.303945 0.794034 0.900852 O\n0.184682 0.285663 0.889685 O\n0.803693 0.712732 0.086715 F\n0.688348 0.523734 0.781576 F\n0.305864 0.141042 0.550071 F\n0.206340 0.628429 0.584275 F\n0.185710 0.960250 0.227666 F\n",
"nsites": 18,
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"elements": [
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"density": 4.398171041092158,
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"volume": 202.6005733391655,
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"formula_full": "Mn6 O7 F5",
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"formula_anonymous": "A5B6C7",
"energy": -139.10911898,
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"updated_at": "2021-11-28T01:34:31.082000Z",
"spacegroup": 1
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{
"id": "mp-754372",
"created_at": "2022-09-04T14:43:00.520302Z",
"structure_string": "Li4 Co4 O4 F8\n1.0\n3.746918 5.464228 0.000000\n-3.746918 5.464228 0.000000\n0.000000 2.253811 5.675843\nLi Co O F\n4 4 4 8\ndirect\n0.907992 0.092008 0.250000 Li\n0.307774 0.692226 0.250000 Li\n0.092008 0.907992 0.750000 Li\n0.692226 0.307774 0.750000 Li\n0.787938 0.674346 0.233072 Co\n0.674346 0.787938 0.733072 Co\n0.325654 0.212062 0.266928 Co\n0.212062 0.325654 0.766928 Co\n0.608245 0.683786 0.065705 O\n0.683786 0.608245 0.565705 O\n0.316214 0.391755 0.434295 O\n0.391755 0.316214 0.934295 O\n0.042230 0.782296 0.135253 F\n0.782296 0.042230 0.635253 F\n0.983023 0.357514 0.245620 F\n0.357514 0.983023 0.745620 F\n0.642486 0.016977 0.254380 F\n0.016977 0.642486 0.754380 F\n0.217704 0.957770 0.364747 F\n0.957770 0.217704 0.864747 F\n",
"nsites": 20,
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"elements": [
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"density": 3.4257658649097036,
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"formula_full": "Li4 Co4 O4 F8",
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"updated_at": "2021-11-28T01:36:08.425000Z",
"spacegroup": 15
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{
"id": "mp-754373",
"created_at": "2022-09-04T14:47:38.749958Z",
"structure_string": "Na8 Fe4 O12\n1.0\n5.557006 -0.000330 -0.000001\n-2.778827 5.469209 -0.000102\n-0.000002 -0.000207 11.146433\nNa Fe O\n8 4 12\ndirect\n0.036724 0.073083 0.142744 Na\n0.463295 0.926973 0.642765 Na\n0.536719 0.073059 0.357247 Na\n0.963283 0.926942 0.857230 Na\n0.124227 0.248846 0.583201 Na\n0.375762 0.751112 0.083195 Na\n0.875773 0.751143 0.416801 Na\n0.624233 0.248868 0.916811 Na\n0.258426 0.516868 0.844443 Fe\n0.758391 0.516794 0.655554 Fe\n0.241564 0.483126 0.344389 Fe\n0.741644 0.483288 0.155619 Fe\n0.050670 0.601355 0.250022 O\n0.550673 0.601352 0.250022 O\n0.449319 0.398657 0.749990 O\n0.949345 0.398653 0.749990 O\n0.078892 0.157716 0.357794 O\n0.421120 0.842317 0.857785 O\n0.578911 0.157742 0.142211 O\n0.921088 0.842240 0.642206 O\n0.344330 0.688762 0.466746 O\n0.155635 0.311151 0.966770 O\n0.655647 0.311181 0.533191 O\n0.844329 0.688771 0.033273 O\n",
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"volume": 338.75693226623065,
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"formula_full": "Na8 Fe4 O12",
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"updated_at": "2021-11-28T01:38:17.578000Z",
"spacegroup": 64
},
{
"id": "mp-754374",
"created_at": "2022-09-04T14:44:04.930102Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.156144 4.446836 0.000000\n-3.156144 4.446836 0.000000\n0.000000 2.830531 6.661612\nMn O F\n6 10 2\ndirect\n0.327892 0.327892 0.154724 Mn\n0.000000 0.000000 0.000000 Mn\n0.320508 0.320508 0.675736 Mn\n0.000000 0.000000 0.500000 Mn\n0.672108 0.672108 0.845276 Mn\n0.679492 0.679492 0.324264 Mn\n0.306315 0.693685 0.000000 O\n0.635544 0.026417 0.667153 O\n0.227295 0.227295 0.963577 O\n0.902351 0.902351 0.293052 O\n0.772705 0.772705 0.036423 O\n0.097649 0.097649 0.706948 O\n0.026417 0.635544 0.667153 O\n0.693685 0.306315 0.000000 O\n0.364456 0.973583 0.332847 O\n0.973583 0.364456 0.332847 O\n0.562800 0.562800 0.630788 F\n0.437200 0.437200 0.369212 F\n",
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.685461077117508,
"density_atomic": 0.0962620824886023,
"volume": 186.98951378006237,
"volume_molar": 6.255984292374974,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.26221064,
"energy_per_atom": -7.959011702222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.46021064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.098000Z",
"spacegroup": 12
},
{
"id": "mp-754375",
"created_at": "2022-09-04T14:48:13.646900Z",
"structure_string": "Na1 Ti2 O3\n1.0\n1.528815 -2.647985 0.000000\n1.528815 2.647985 0.000000\n0.000000 0.000000 7.801342\nNa Ti O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.148125 Ti\n0.666667 0.333333 0.851875 Ti\n0.333333 0.666667 0.705632 O\n0.000000 0.000000 0.000000 O\n0.666667 0.333333 0.294368 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 4.383006959636632,
"density_atomic": 0.09499078610732094,
"volume": 63.164020910629986,
"volume_molar": 6.3397104148566195,
"formula_full": "Na1 Ti2 O3",
"formula_reduced": "NaTi2O3",
"formula_anonymous": "AB2C3",
"energy": -48.62884371,
"energy_per_atom": -8.104807285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.56784371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0281779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.026000Z",
"spacegroup": 164
}
]
}