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{
"id": "mp-850814",
"created_at": "2022-09-04T14:40:25.167981Z",
"structure_string": "Na8 Sb8 O16\n1.0\n5.508223 0.000000 0.000000\n0.000000 6.769669 0.000000\n0.000000 0.000000 16.617083\nNa Sb O\n8 8 16\ndirect\n0.760805 0.407091 0.204004 Na\n0.260805 0.092909 0.204004 Na\n0.760805 0.907091 0.295996 Na\n0.260805 0.592909 0.295996 Na\n0.739195 0.407091 0.704004 Na\n0.239195 0.092909 0.704004 Na\n0.739195 0.907091 0.795996 Na\n0.239195 0.592909 0.795996 Na\n0.750901 0.916750 0.083167 Sb\n0.250901 0.583250 0.083167 Sb\n0.750901 0.416750 0.416833 Sb\n0.250901 0.083250 0.416833 Sb\n0.749099 0.916750 0.583167 Sb\n0.249099 0.583250 0.583167 Sb\n0.749099 0.416750 0.916833 Sb\n0.249099 0.083250 0.916833 Sb\n0.077658 0.827753 0.124599 O\n0.577658 0.672247 0.124599 O\n0.681331 0.080428 0.174044 O\n0.181331 0.419572 0.174044 O\n0.181331 0.919572 0.325956 O\n0.681331 0.580428 0.325956 O\n0.077658 0.327753 0.375401 O\n0.577658 0.172247 0.375401 O\n0.422342 0.827753 0.624599 O\n0.922342 0.672247 0.624599 O\n0.318669 0.419572 0.674044 O\n0.818669 0.080428 0.674044 O\n0.318669 0.919572 0.825956 O\n0.818669 0.580428 0.825956 O\n0.422342 0.327753 0.875401 O\n0.922342 0.172247 0.875401 O\n",
"nsites": 32,
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"elements": [
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"Sb",
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"density": 3.7893197505197804,
"density_atomic": 0.05164356808798547,
"volume": 619.6318570684621,
"volume_molar": 11.660969570770249,
"formula_full": "Na8 Sb8 O16",
"formula_reduced": "NaSbO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:03.756000Z",
"spacegroup": 61
},
{
"id": "mp-850824",
"created_at": "2022-09-04T14:42:49.486625Z",
"structure_string": "Li4 Co8 O4 F12\n1.0\n6.131792 0.000000 0.000000\n0.000000 6.129155 0.000000\n0.000000 0.027687 8.520680\nLi Co O F\n4 8 4 12\ndirect\n0.500000 0.012568 0.501174 Li\n0.500000 0.495135 0.492695 Li\n0.264708 0.248359 0.257367 Li\n0.735292 0.248359 0.257367 Li\n0.000000 0.982203 0.995665 Co\n0.741725 0.781008 0.758244 Co\n0.258275 0.781008 0.758244 Co\n0.000000 0.749208 0.376262 Co\n0.500000 0.748070 0.117527 Co\n0.000000 0.517328 0.008410 Co\n0.000000 0.229985 0.620804 Co\n0.500000 0.236884 0.865733 Co\n0.000000 0.983696 0.757075 O\n0.500000 0.991391 0.736314 O\n0.769757 0.742054 0.996011 O\n0.230243 0.742054 0.996011 O\n0.735810 0.745654 0.503286 F\n0.264190 0.745654 0.503286 F\n0.000000 0.510191 0.747002 F\n0.500000 0.513422 0.736969 F\n0.000000 0.476336 0.254425 F\n0.500000 0.482391 0.258842 F\n0.263718 0.253926 0.488172 F\n0.232667 0.250306 0.010791 F\n0.767333 0.250306 0.010791 F\n0.736282 0.253926 0.488172 F\n0.000000 0.015631 0.245708 F\n0.500000 0.013918 0.258307 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.102773031994429,
"density_atomic": 0.08743710242795023,
"volume": 320.23019087432033,
"volume_molar": 6.887397446595801,
"formula_full": "Li4 Co8 O4 F12",
"formula_reduced": "LiCo2OF3",
"formula_anonymous": "ABC2D3",
"energy": -169.00532134000002,
"energy_per_atom": -6.0359043335714295,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -147.60932134,
"band_gap": 1.6303999999999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:48.660000Z",
"spacegroup": 6
},
{
"id": "mp-850829",
"created_at": "2022-09-04T14:43:57.954963Z",
"structure_string": "P4 H24 N14 Cl2\n1.0\n5.926054 0.000000 0.000000\n-0.153054 7.473199 0.000000\n-2.569683 -3.785467 10.053576\nP H N Cl\n4 24 14 2\ndirect\n0.232749 0.168825 0.569928 P\n0.400731 0.040897 0.806297 P\n0.599269 0.959103 0.193703 P\n0.767251 0.831175 0.430072 P\n0.214790 0.720932 0.968774 H\n0.187633 0.720776 0.855978 H\n0.182524 0.262823 0.827306 H\n0.154041 0.668121 0.497271 H\n0.097172 0.012313 0.367426 H\n0.250954 0.820351 0.599272 H\n0.195163 0.450510 0.345978 H\n0.475273 0.282838 0.845643 H\n0.213319 0.073670 0.171494 H\n0.384835 0.536671 0.405082 H\n0.508436 0.794603 0.685750 H\n0.235974 0.156520 0.036167 H\n0.764026 0.843480 0.963833 H\n0.491564 0.205397 0.314250 H\n0.615165 0.463329 0.594918 H\n0.786681 0.926330 0.828506 H\n0.524727 0.717162 0.154357 H\n0.804837 0.549490 0.654022 H\n0.749046 0.179649 0.400728 H\n0.902828 0.987687 0.632574 H\n0.845959 0.331879 0.502729 H\n0.817476 0.737177 0.172694 H\n0.812367 0.279224 0.144022 H\n0.785210 0.279068 0.031226 H\n0.216878 0.828276 0.873713 N\n0.050932 0.840020 0.449643 N\n0.347362 0.196026 0.840503 N\n0.334055 0.874131 0.640408 N\n0.246474 0.441366 0.417365 N\n0.366869 0.209500 0.654108 N\n0.317771 0.067335 0.127959 N\n0.682229 0.932665 0.872041 N\n0.633131 0.790500 0.345892 N\n0.753526 0.558634 0.582635 N\n0.665945 0.125869 0.359592 N\n0.652638 0.803974 0.159497 N\n0.949068 0.159980 0.550357 N\n0.783122 0.171724 0.126287 N\n0.129072 0.485858 0.177424 Cl\n0.870928 0.514142 0.822576 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-P",
"density": 1.5480815933089838,
"density_atomic": 0.09882343821349533,
"volume": 445.2385061218337,
"volume_molar": 6.093838535540464,
"formula_full": "P4 H24 N14 Cl2",
"formula_reduced": "P2H12N7Cl",
"formula_anonymous": "AB2C7D12",
"energy": -107.78621128999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.749000Z",
"spacegroup": 2
},
{
"id": "mp-850830",
"created_at": "2022-09-04T14:40:13.096652Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.621669 0.094896 -0.011115\n0.103853 5.684271 -0.001954\n-0.032760 -0.009326 15.298133\nMn O F\n12 14 10\ndirect\n0.016682 0.153015 0.407368 Mn\n0.018739 0.837629 0.242619 Mn\n0.995750 0.153445 0.079002 Mn\n0.019571 0.167097 0.751551 Mn\n0.009286 0.825660 0.575504 Mn\n0.042197 0.847941 0.914933 Mn\n0.519597 0.375696 0.588816 Mn\n0.478776 0.350828 0.925098 Mn\n0.498725 0.364186 0.258860 Mn\n0.500285 0.648605 0.086575 Mn\n0.497711 0.654810 0.416391 Mn\n0.484074 0.637083 0.752775 Mn\n0.234363 0.115086 0.300835 O\n0.219737 0.112490 0.972103 O\n0.213057 0.881178 0.135045 O\n0.221175 0.886745 0.465619 O\n0.234888 0.882734 0.807544 O\n0.272666 0.605106 0.310648 O\n0.277903 0.608134 0.644944 O\n0.283557 0.394350 0.812966 O\n0.272377 0.614776 0.977033 O\n0.713939 0.377971 0.029110 O\n0.719650 0.609319 0.194885 O\n0.719607 0.380009 0.362366 O\n0.717041 0.620271 0.525804 O\n0.729461 0.394551 0.695225 O\n0.245440 0.111531 0.633699 F\n0.257371 0.379481 0.151594 F\n0.260157 0.380464 0.485673 F\n0.744465 0.622370 0.859120 F\n0.748005 0.124846 0.189673 F\n0.766578 0.131134 0.525386 F\n0.775053 0.878785 0.347612 F\n0.771442 0.871668 0.015156 F\n0.755988 0.115717 0.865056 F\n0.764686 0.885288 0.693416 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.436045549428213,
"density_atomic": 0.08960984316483635,
"volume": 401.741580261204,
"volume_molar": 6.720400959660578,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.92049946000003,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:47.919000Z",
"spacegroup": 1
},
{
"id": "mp-850834",
"created_at": "2022-09-04T14:42:08.491385Z",
"structure_string": "Tb10 Ti10 O34\n1.0\n3.861822 0.000000 0.000000\n0.000000 5.453097 0.000000\n0.000000 0.000000 31.751442\nTb Ti O\n10 10 34\ndirect\n0.500000 0.819730 0.516765 Tb\n0.000000 0.180270 0.016765 Tb\n0.000000 0.731733 0.698884 Tb\n0.000000 0.264668 0.792854 Tb\n0.000000 0.320545 0.570938 Tb\n0.000000 0.793217 0.890695 Tb\n0.500000 0.268267 0.198884 Tb\n0.500000 0.735332 0.292854 Tb\n0.500000 0.679455 0.070938 Tb\n0.500000 0.206783 0.390695 Tb\n0.500000 0.770979 0.619131 Ti\n0.500000 0.242722 0.705743 Ti\n0.500000 0.739735 0.796741 Ti\n0.500000 0.243643 0.882437 Ti\n0.500000 0.720115 0.968949 Ti\n0.000000 0.229021 0.119131 Ti\n0.000000 0.757278 0.205743 Ti\n0.000000 0.260265 0.296741 Ti\n0.000000 0.756357 0.382437 Ti\n0.000000 0.279885 0.468949 Ti\n0.000000 0.757855 0.964364 O\n0.500000 0.895403 0.850434 O\n0.500000 0.397080 0.825187 O\n0.500000 0.019680 0.927951 O\n0.500000 0.540335 0.912916 O\n0.500000 0.242145 0.464364 O\n0.500000 0.038534 0.581879 O\n0.500000 0.545419 0.570297 O\n0.500000 0.925913 0.676213 O\n0.500000 0.454777 0.661625 O\n0.500000 0.540917 0.742596 O\n0.500000 0.034819 0.766290 O\n0.000000 0.104597 0.350434 O\n0.000000 0.602920 0.325187 O\n0.000000 0.980320 0.427951 O\n0.000000 0.459665 0.412916 O\n0.000000 0.051161 0.518026 O\n0.000000 0.547920 0.507546 O\n0.000000 0.723213 0.625552 O\n0.000000 0.199568 0.716245 O\n0.000000 0.698180 0.798588 O\n0.000000 0.214563 0.872208 O\n0.000000 0.454581 0.070297 O\n0.000000 0.961466 0.081879 O\n0.000000 0.545223 0.161625 O\n0.000000 0.074087 0.176213 O\n0.000000 0.965181 0.266290 O\n0.000000 0.459083 0.242596 O\n0.500000 0.452080 0.007546 O\n0.500000 0.948839 0.018026 O\n0.500000 0.276787 0.125552 O\n0.500000 0.800432 0.216245 O\n0.500000 0.301820 0.298588 O\n0.500000 0.785437 0.372208 O\n",
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"volume": 668.6501232361308,
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"formula_full": "Tb10 Ti10 O34",
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"energy": -493.50880018,
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"spacegroup": 31
},
{
"id": "mp-850855",
"created_at": "2022-09-04T14:46:57.709978Z",
"structure_string": "Mn4 O2 F6\n1.0\n4.862584 -0.087297 0.000000\n-0.087297 4.862585 0.000000\n0.000000 0.000000 6.336403\nMn O F\n4 2 6\ndirect\n0.964425 0.964426 0.000000 Mn\n0.035577 0.035577 0.500000 Mn\n0.500000 0.500001 0.250001 Mn\n0.500002 0.500001 0.749998 Mn\n0.334711 0.334711 0.500000 O\n0.665288 0.665288 0.000000 O\n0.203750 0.796249 0.250000 F\n0.203750 0.796249 0.750000 F\n0.281940 0.281940 0.000000 F\n0.718059 0.718059 0.500000 F\n0.796249 0.203750 0.250000 F\n0.796249 0.203750 0.750000 F\n",
"nsites": 12,
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"density": 4.054955595464353,
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"volume": 149.77423731196194,
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"formula_full": "Mn4 O2 F6",
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"energy": -89.67733301999999,
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"updated_at": "2021-11-28T01:37:50.831000Z",
"spacegroup": 63
},
{
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"id": "mp-850874",
"created_at": "2022-09-04T14:41:26.456904Z",
"structure_string": "Cr19 O48\n1.0\n4.999181 0.000000 0.000000\n-0.025708 10.355989 0.000000\n-0.132914 -0.072164 17.304012\nCr O\n19 48\ndirect\n0.099358 0.253213 0.253207 Cr\n0.205710 0.749133 0.945452 Cr\n0.208481 0.020979 0.658221 Cr\n0.206665 0.473845 0.651478 Cr\n0.246129 0.068194 0.973005 Cr\n0.277905 0.940456 0.475528 Cr\n0.269575 0.527402 0.154411 Cr\n0.279125 0.971851 0.155825 Cr\n0.263916 0.254297 0.445491 Cr\n0.734609 0.753488 0.553511 Cr\n0.718368 0.026213 0.844466 Cr\n0.738747 0.480858 0.843875 Cr\n0.720069 0.440212 0.521880 Cr\n0.750542 0.564028 0.026091 Cr\n0.744381 0.926303 0.028166 Cr\n0.791922 0.524242 0.342356 Cr\n0.791824 0.975348 0.347510 Cr\n0.788797 0.243994 0.056127 Cr\n0.894214 0.748171 0.741175 Cr\n0.052156 0.231783 0.997552 O\n0.047072 0.606779 0.369822 O\n0.063044 0.894949 0.385656 O\n0.114915 0.624929 0.208675 O\n0.108560 0.880676 0.209130 O\n0.115377 0.114568 0.467516 O\n0.050445 0.370061 0.467996 O\n0.077622 0.999957 0.071812 O\n0.068599 0.501469 0.076162 O\n0.129423 0.751612 0.853671 O\n0.124063 0.613283 0.697424 O\n0.119136 0.878165 0.706954 O\n0.327475 0.113964 0.199106 O\n0.315766 0.383007 0.198523 O\n0.322454 0.255278 0.349843 O\n0.391143 0.982807 0.575785 O\n0.429083 0.504644 0.577641 O\n0.401063 0.886403 0.967944 O\n0.416951 0.635547 0.968398 O\n0.404576 0.106458 0.712109 O\n0.361959 0.379867 0.707800 O\n0.442577 0.103958 0.877202 O\n0.462313 0.412698 0.866876 O\n0.457501 0.769568 0.499243 O\n0.542582 0.270604 0.500406 O\n0.557343 0.597103 0.121829 O\n0.556031 0.893212 0.124658 O\n0.595206 0.613299 0.291243 O\n0.636100 0.881569 0.289728 O\n0.582527 0.108730 0.034922 O\n0.624059 0.376776 0.034352 O\n0.573327 0.005389 0.421900 O\n0.604488 0.481696 0.425188 O\n0.673238 0.755797 0.650695 O\n0.687790 0.627011 0.791794 O\n0.673243 0.883888 0.800286 O\n0.879358 0.110564 0.301286 O\n0.868679 0.384586 0.294275 O\n0.877699 0.242293 0.147614 O\n0.910206 0.526185 0.926748 O\n0.914944 0.990018 0.929138 O\n0.886300 0.615021 0.532647 O\n0.947112 0.869579 0.532597 O\n0.899741 0.119049 0.795289 O\n0.918177 0.382878 0.795107 O\n0.954647 0.104056 0.632435 O\n0.933361 0.395351 0.614174 O\n0.925052 0.749298 0.007619 O\n",
"nsites": 67,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.254699595085839,
"density_atomic": 0.07478897024734474,
"volume": 895.854024709997,
"volume_molar": 8.052177667486747,
"formula_full": "Cr19 O48",
"formula_reduced": "Cr19O48",
"formula_anonymous": "A19B48",
"energy": -532.70229277,
"energy_per_atom": -7.950780489104478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.74529277,
"band_gap": 0.0377999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9996451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.803000Z",
"spacegroup": 1
}
]
}