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{
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{
"id": "mp-754611",
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"structure_string": "Nb1 V1 O4\n1.0\n5.677689 0.256959 -0.000059\n2.715884 4.992620 0.000041\n-4.196817 -2.624750 2.792707\nNb V O\n1 1 4\ndirect\n0.999998 0.000000 0.000000 Nb\n0.750005 0.249999 0.500000 V\n0.536176 0.036175 0.500001 O\n0.205139 0.205143 0.000001 O\n0.963824 0.463823 0.499999 O\n0.794858 0.794861 0.999999 O\n",
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{
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"structure_string": "Mn6 O7 F5\n1.0\n9.134986 0.000000 0.000000\n0.000000 4.746118 0.000000\n0.000000 0.461280 4.742216\nMn O F\n6 7 5\ndirect\n0.175213 0.981400 0.989635 Mn\n0.824787 0.981400 0.989635 Mn\n0.500000 0.014344 0.968476 Mn\n0.325141 0.509377 0.523114 Mn\n0.000000 0.488178 0.495030 Mn\n0.674859 0.509377 0.523114 Mn\n0.656642 0.825151 0.817552 O\n0.343358 0.825151 0.817552 O\n0.166079 0.300061 0.699442 O\n0.833921 0.300061 0.699442 O\n0.500000 0.321018 0.696620 O\n0.168088 0.689819 0.309296 O\n0.831912 0.689819 0.309296 O\n0.000000 0.793668 0.801494 F\n0.500000 0.709925 0.305115 F\n0.000000 0.163058 0.171423 F\n0.650285 0.199098 0.191881 F\n0.349715 0.199098 0.191881 F\n",
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{
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"created_at": "2022-09-04T14:47:18.277641Z",
"structure_string": "K4 Er2 P2 C2 O14\n1.0\n7.121889 0.000000 0.000000\n0.000000 5.774024 0.000000\n0.000000 0.344321 9.848240\nK Er P C O\n4 2 2 2 14\ndirect\n0.488264 0.244008 0.773023 K\n0.011736 0.244008 0.773023 K\n0.511736 0.755992 0.226977 K\n0.988264 0.755992 0.226977 K\n0.750000 0.777586 0.636486 Er\n0.250000 0.222414 0.363514 Er\n0.250000 0.711483 0.571486 P\n0.750000 0.288517 0.428514 P\n0.750000 0.729106 0.913026 C\n0.250000 0.270894 0.086974 C\n0.250000 0.298517 0.960327 O\n0.750000 0.934780 0.849576 O\n0.750000 0.552196 0.829663 O\n0.068944 0.770332 0.650739 O\n0.431056 0.770332 0.650739 O\n0.750000 0.146591 0.567237 O\n0.250000 0.446069 0.542167 O\n0.750000 0.553931 0.457833 O\n0.250000 0.853409 0.432763 O\n0.568944 0.229668 0.349261 O\n0.931056 0.229668 0.349261 O\n0.250000 0.447804 0.170337 O\n0.250000 0.065220 0.150424 O\n0.750000 0.701483 0.039673 O\n",
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{
"id": "mp-754614",
"created_at": "2022-09-04T14:40:14.872413Z",
"structure_string": "Lu2 Nb2 O8\n1.0\n5.452448 0.000000 0.000000\n0.000000 5.084003 0.000000\n0.000000 0.472420 5.241434\nLu Nb O\n2 2 8\ndirect\n0.235322 0.500000 0.750000 Lu\n0.764678 0.500000 0.250000 Lu\n0.704961 0.000000 0.750000 Nb\n0.295039 0.000000 0.250000 Nb\n0.435268 0.761464 0.006974 O\n0.921731 0.746400 0.911506 O\n0.921731 0.253600 0.588494 O\n0.435268 0.238536 0.493026 O\n0.564732 0.761464 0.506974 O\n0.078269 0.746400 0.411506 O\n0.078269 0.253600 0.088494 O\n0.564732 0.238536 0.993026 O\n",
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{
"id": "mp-754615",
"created_at": "2022-09-04T14:42:24.040481Z",
"structure_string": "Li6 V2 Cr4 O12\n1.0\n0.000252 -1.549927 2.536017\n12.085320 -4.133407 -2.530444\n3.486870 4.116874 2.519617\nLi V Cr O\n6 2 4 12\ndirect\n0.000003 0.666607 0.166705 Li\n0.500003 0.166601 0.166716 Li\n0.999997 0.997196 0.501232 Li\n0.500078 0.497951 0.500773 Li\n0.000001 0.336024 0.832197 Li\n0.499926 0.835327 0.832625 Li\n0.499998 0.166677 0.666642 V\n0.000003 0.666684 0.666644 V\n0.500369 0.499552 0.000845 Cr\n0.499620 0.833810 0.332445 Cr\n0.999980 0.999437 0.000067 Cr\n0.000028 0.333931 0.333248 Cr\n0.000814 0.502865 0.766205 O\n0.500634 0.002733 0.765593 O\n0.999203 0.830526 0.567095 O\n0.499347 0.330642 0.567715 O\n0.000509 0.838471 0.097240 O\n0.500655 0.338669 0.097903 O\n0.999503 0.494899 0.236074 O\n0.499316 0.994703 0.235409 O\n0.000558 0.171909 0.427631 O\n0.497932 0.671766 0.427565 O\n0.999435 0.161435 0.905683 O\n0.502085 0.661585 0.905747 O\n",
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{
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"structure_string": "Fe8 O8 F8\n1.0\n4.757432 0.000000 0.000000\n0.000000 4.743370 0.000000\n0.000000 0.000481 12.290491\nFe O F\n8 8 8\ndirect\n0.506147 0.796888 0.936916 Fe\n0.517583 0.770658 0.187879 Fe\n0.525496 0.778131 0.438341 Fe\n0.443553 0.732260 0.687089 Fe\n0.943553 0.267740 0.312911 Fe\n0.017583 0.229342 0.812121 Fe\n0.006147 0.203112 0.063084 Fe\n0.025496 0.221869 0.561659 Fe\n0.317769 0.940958 0.064969 O\n0.308394 0.930260 0.559868 O\n0.304507 0.936080 0.811912 O\n0.804507 0.063920 0.188088 O\n0.808394 0.069740 0.440132 O\n0.817769 0.059042 0.935031 O\n0.180442 0.424030 0.686795 O\n0.680442 0.575970 0.313205 O\n0.297008 0.965440 0.313176 F\n0.797008 0.034560 0.686824 F\n0.194055 0.453109 0.188667 F\n0.196411 0.453452 0.435543 F\n0.208637 0.445484 0.939377 F\n0.696411 0.546548 0.564457 F\n0.694055 0.546891 0.811333 F\n0.708637 0.554516 0.060623 F\n",
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{
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"structure_string": "Na6 Fe2 O8\n1.0\n7.485529 0.000087 0.000005\n0.000071 5.986311 0.000077\n0.000004 0.000070 5.455893\nNa Fe O\n6 2 8\ndirect\n0.999999 0.155560 0.478524 Na\n0.243733 0.317528 0.985158 Na\n0.256272 0.682463 0.485149 Na\n0.499999 0.844440 0.978534 Na\n0.743729 0.682464 0.485148 Na\n0.756267 0.317529 0.985158 Na\n0.999999 0.813163 0.996608 Fe\n0.500001 0.186841 0.496610 Fe\n0.000001 0.091206 0.907516 O\n0.999996 0.803276 0.311978 O\n0.208284 0.698460 0.909887 O\n0.291720 0.301540 0.409890 O\n0.500004 0.196722 0.811996 O\n0.499998 0.908805 0.407525 O\n0.708287 0.301547 0.409893 O\n0.791710 0.698457 0.909890 O\n",
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{
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"structure_string": "Li4 Mn4 F16\n1.0\n4.844278 0.000000 0.000000\n0.000000 5.956357 0.000000\n0.000000 0.025551 10.500388\nLi Mn F\n4 4 16\ndirect\n0.508345 0.876936 0.853192 Li\n0.991655 0.876936 0.353192 Li\n0.008345 0.123064 0.646808 Li\n0.491655 0.123064 0.146808 Li\n0.031541 0.631671 0.634875 Mn\n0.468459 0.631671 0.134875 Mn\n0.531541 0.368329 0.865125 Mn\n0.968459 0.368329 0.365125 Mn\n0.250696 0.860981 0.703717 F\n0.249304 0.860981 0.203717 F\n0.818519 0.859001 0.565435 F\n0.681481 0.859001 0.065435 F\n0.313096 0.605958 0.937020 F\n0.186904 0.605958 0.437020 F\n0.758564 0.605431 0.800242 F\n0.741436 0.605431 0.300242 F\n0.258564 0.394569 0.699758 F\n0.241436 0.394569 0.199758 F\n0.813096 0.394042 0.562980 F\n0.686904 0.394042 0.062980 F\n0.318519 0.140999 0.934565 F\n0.181481 0.140999 0.434565 F\n0.750696 0.139019 0.796283 F\n0.749304 0.139019 0.296283 F\n",
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"id": "mp-754619",
"created_at": "2022-09-04T14:46:22.811531Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n-1.859990 -0.001351 4.946670\n-5.427836 0.000685 -4.676780\n-0.000405 -8.591330 0.000864\nLi Cr P O\n4 2 4 14\ndirect\n0.244195 0.904314 0.829185 Li\n0.755872 0.095720 0.329204 Li\n0.425657 0.638883 0.651846 Li\n0.574397 0.361068 0.151760 Li\n0.463059 0.271073 0.509772 Cr\n0.537055 0.728874 0.009892 Cr\n0.166828 0.926510 0.214662 P\n0.833033 0.073440 0.714645 P\n0.159544 0.521784 0.310905 P\n0.840544 0.478279 0.810983 P\n0.881640 0.928243 0.197994 O\n0.118289 0.071871 0.697883 O\n0.637658 0.887227 0.797344 O\n0.362263 0.112797 0.297307 O\n0.293862 0.896993 0.059511 O\n0.706124 0.102999 0.559487 O\n0.161944 0.747487 0.332383 O\n0.837924 0.252485 0.832243 O\n0.130137 0.615685 0.789987 O\n0.869896 0.384325 0.290002 O\n0.340358 0.520592 0.171568 O\n0.659827 0.479307 0.671521 O\n0.284475 0.481703 0.463020 O\n0.715416 0.518346 0.963005 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.6078684255526072,
"density_atomic": 0.07858322489652805,
"volume": 305.40869290616706,
"volume_molar": 7.663392241702297,
"formula_full": "Li4 Cr2 P4 O14",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -181.2313896,
"energy_per_atom": -7.5513079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.6153896,
"band_gap": 1.9725,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.315000Z",
"spacegroup": 4
},
{
"id": "mp-754620",
"created_at": "2022-09-04T14:39:13.674855Z",
"structure_string": "Li4 Ti1 Mn5 O12\n1.0\n4.419096 2.641918 0.000000\n-4.419096 2.641918 0.000000\n0.000000 0.372202 10.248866\nLi Ti Mn O\n4 1 5 12\ndirect\n0.642088 0.139354 0.750549 Li\n0.860646 0.357912 0.249451 Li\n0.139354 0.642088 0.750549 Li\n0.357912 0.860646 0.249451 Li\n0.000000 0.000000 0.000000 Ti\n0.835924 0.164076 0.500000 Mn\n0.335133 0.664867 0.000000 Mn\n0.664867 0.335133 0.000000 Mn\n0.164076 0.835924 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.693205 0.034828 0.110250 O\n0.965172 0.306795 0.889750 O\n0.528585 0.165442 0.392156 O\n0.165442 0.528585 0.392156 O\n0.834558 0.471415 0.607844 O\n0.169104 0.169104 0.590907 O\n0.471415 0.834558 0.607844 O\n0.034828 0.693205 0.110250 O\n0.323794 0.323794 0.093322 O\n0.306795 0.965172 0.889750 O\n0.676206 0.676206 0.906678 O\n0.830896 0.830896 0.409093 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.763061818509096,
"density_atomic": 0.09193144788841565,
"volume": 239.30875130676841,
"volume_molar": 6.550686297587242,
"formula_full": "Li4 Ti1 Mn5 O12",
"formula_reduced": "Li4TiMn5O12",
"formula_anonymous": "AB4C5D12",
"energy": -169.76976269,
"energy_per_atom": -7.716807395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.18576269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9952427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.957000Z",
"spacegroup": 12
}
]
}