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{
"id": "mp-753746",
"created_at": "2022-09-04T14:46:04.657874Z",
"structure_string": "Rb2 O1\n1.0\n6.068802 -2.162488 0.000000\n6.068802 2.162488 0.000000\n5.298246 0.000000 3.665420\nRb O\n2 1\ndirect\n0.261801 0.261801 0.261801 Rb\n0.738199 0.738199 0.738199 Rb\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Rb2 O1",
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{
"id": "mp-753747",
"created_at": "2022-09-04T14:47:25.966892Z",
"structure_string": "Ta3 O7 F1\n1.0\n3.252883 -5.406800 0.000000\n3.252883 5.406800 0.000000\n0.000000 0.000000 3.886863\nTa O F\n3 7 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.698655 0.301345 0.000000 Ta\n0.301345 0.698655 0.000000 Ta\n0.338059 0.046053 0.000000 O\n0.046053 0.338059 0.000000 O\n0.000000 0.000000 0.500000 O\n0.688953 0.311047 0.500000 O\n0.311047 0.688953 0.500000 O\n0.661941 0.953947 0.000000 O\n0.953947 0.661941 0.000000 O\n0.500000 0.500000 0.000000 F\n",
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"volume": 136.72186596494717,
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"formula_full": "Ta3 O7 F1",
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"formula_anonymous": "AB3C7",
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"updated_at": "2021-11-28T01:38:08.225000Z",
"spacegroup": 65
},
{
"id": "mp-753748",
"created_at": "2022-09-04T14:40:41.506903Z",
"structure_string": "Li12 Cu4 S8\n1.0\n7.971543 0.000000 0.000000\n0.000000 7.106640 0.000000\n0.000000 5.088843 7.162717\nLi Cu S\n12 4 8\ndirect\n0.770531 0.732144 0.659269 Li\n0.501649 0.247158 0.111569 Li\n0.948602 0.208207 0.044935 Li\n0.270531 0.267856 0.840731 Li\n0.998351 0.247158 0.611569 Li\n0.448602 0.791793 0.455065 Li\n0.551398 0.208207 0.544935 Li\n0.001649 0.752842 0.388431 Li\n0.729469 0.732144 0.159269 Li\n0.051398 0.791793 0.955065 Li\n0.498351 0.752842 0.888431 Li\n0.229469 0.267856 0.340731 Li\n0.168686 0.761995 0.691688 Cu\n0.668686 0.238005 0.808312 Cu\n0.331314 0.761995 0.191688 Cu\n0.831314 0.238005 0.308312 Cu\n0.012301 0.493224 0.725280 S\n0.512301 0.506776 0.774720 S\n0.725371 0.963506 0.301384 S\n0.225371 0.036494 0.198616 S\n0.774629 0.963506 0.801384 S\n0.274629 0.036494 0.698616 S\n0.487699 0.493224 0.225280 S\n0.987699 0.506776 0.274720 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Li-S",
"density": 2.4307937796176633,
"density_atomic": 0.05914618537949253,
"volume": 405.7742666921239,
"volume_molar": 10.181790628357291,
"formula_full": "Li12 Cu4 S8",
"formula_reduced": "Li3CuS2",
"formula_anonymous": "AB2C3",
"energy": -100.11712825,
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"updated_at": "2021-11-28T01:35:04.663000Z",
"spacegroup": 14
},
{
"id": "mp-753749",
"created_at": "2022-09-04T14:46:08.078400Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.091661 0.000000 0.000000\n0.000000 6.821419 0.000000\n0.000000 0.000000 10.412434\nLi V Si O\n4 4 4 16\ndirect\n0.185397 0.786716 0.656089 Li\n0.685397 0.286716 0.843911 Li\n0.314603 0.786716 0.156089 Li\n0.814603 0.286716 0.343911 Li\n0.182967 0.282835 0.658645 V\n0.682967 0.782835 0.841355 V\n0.317033 0.282835 0.158645 V\n0.817033 0.782835 0.341355 V\n0.681869 0.537933 0.593341 Si\n0.181869 0.037933 0.906659 Si\n0.818131 0.537933 0.093341 Si\n0.318131 0.037933 0.406659 Si\n0.244181 0.046707 0.560181 O\n0.362580 0.527054 0.616903 O\n0.812047 0.342406 0.661187 O\n0.798095 0.734525 0.666175 O\n0.298095 0.234525 0.833825 O\n0.312047 0.842406 0.838813 O\n0.862580 0.027054 0.883097 O\n0.744181 0.546707 0.939819 O\n0.255819 0.046707 0.060181 O\n0.137420 0.527054 0.116903 O\n0.687953 0.342406 0.161187 O\n0.701905 0.734525 0.166175 O\n0.201905 0.234525 0.333825 O\n0.187953 0.842406 0.338813 O\n0.637420 0.027054 0.383097 O\n0.755819 0.546707 0.439819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7543191980564754,
"density_atomic": 0.07742327933925476,
"volume": 361.64833418265687,
"volume_molar": 7.778204193098141,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.57923009,
"energy_per_atom": -7.949258217500001,
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"updated_at": "2021-11-28T01:37:21.863000Z",
"spacegroup": 33
},
{
"id": "mp-753750",
"created_at": "2022-09-04T14:39:30.456303Z",
"structure_string": "Li5 Mn5 Fe2 O12\n1.0\n2.583891 -4.558170 0.208050\n-2.657578 -4.517953 0.104025\n1.015019 -1.790566 -9.707058\nLi Mn Fe O\n5 5 2 12\ndirect\n0.321003 0.843398 0.009179 Li\n0.167457 0.169387 0.496695 Li\n0.835599 0.843398 0.490821 Li\n0.663157 0.169387 0.003305 Li\n0.915879 0.168244 0.250000 Li\n0.994018 0.495088 0.005465 Mn\n0.510894 0.495088 0.494535 Mn\n0.072843 0.854315 0.750000 Mn\n0.576710 0.846581 0.250000 Mn\n0.413129 0.173741 0.750000 Mn\n0.250343 0.499315 0.250000 Fe\n0.743581 0.512837 0.750000 Fe\n0.225224 0.792680 0.377594 O\n0.446755 0.861563 0.637059 O\n0.165874 0.487412 0.624135 O\n0.626547 0.526484 0.127876 O\n0.302719 0.166034 0.137471 O\n0.691682 0.861563 0.862941 O\n0.982095 0.792680 0.122406 O\n0.017417 0.193627 0.884368 O\n0.346714 0.487412 0.875865 O\n0.846969 0.526484 0.372124 O\n0.531247 0.166034 0.362529 O\n0.788956 0.193627 0.615632 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.372054717147388,
"density_atomic": 0.10306993049186132,
"volume": 232.85161720270204,
"volume_molar": 5.842771729117955,
"formula_full": "Li5 Mn5 Fe2 O12",
"formula_reduced": "Li5Mn5(FeO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -180.26382567,
"energy_per_atom": -7.5109927362499995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:37.253000Z",
"spacegroup": 5
},
{
"id": "mp-753751",
"created_at": "2022-09-04T14:39:22.264020Z",
"structure_string": "Li2 Ag2 F4\n1.0\n-2.357464 2.357464 4.594339\n2.357464 -2.357464 4.594339\n2.357464 2.357464 -4.594339\nLi Ag F\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.460197 0.960197 0.500000 F\n0.710197 0.710197 0.000000 F\n0.039803 0.539803 0.500000 F\n0.289803 0.289803 0.000000 F\n",
"nsites": 8,
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.968740907246744,
"density_atomic": 0.07832796068348936,
"volume": 102.13466468668459,
"volume_molar": 7.6883665902326985,
"formula_full": "Li2 Ag2 F4",
"formula_reduced": "LiAgF2",
"formula_anonymous": "ABC2",
"energy": -33.87078201,
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"energy_above_hull": null,
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"energy_uncorrected": -32.02278201,
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"total_magnetization": 1.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.094000Z",
"spacegroup": 141
},
{
"id": "mp-753752",
"created_at": "2022-09-04T14:47:22.218763Z",
"structure_string": "Li1 Mn2 P2 O8\n1.0\n2.588473 1.521375 -4.007752\n-2.588483 4.281644 0.210031\n5.188610 2.766259 4.226969\nLi Mn P O\n1 2 2 8\ndirect\n0.494423 0.494422 0.000001 Li\n0.955588 0.955585 0.999998 Mn\n0.536756 0.536782 0.500016 Mn\n0.487468 0.010590 0.244544 P\n0.010593 0.487464 0.755453 P\n0.572198 0.713445 0.232477 O\n0.647033 0.151251 0.077808 O\n0.135554 0.564286 0.569492 O\n0.187464 0.043922 0.209027 O\n0.043921 0.187464 0.790973 O\n0.564288 0.135559 0.430503 O\n0.151261 0.647024 0.922186 O\n0.713451 0.572206 0.767522 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8083988993877034,
"density_atomic": 0.07167283500387826,
"volume": 181.37973751556726,
"volume_molar": 8.402263925619991,
"formula_full": "Li1 Mn2 P2 O8",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -102.97480406,
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"updated_at": "2021-11-28T01:38:03.489000Z",
"spacegroup": 5
},
{
"id": "mp-753753",
"created_at": "2022-09-04T14:43:41.366892Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n6.075526 -0.000004 -0.000012\n-0.000005 6.075518 0.000008\n-0.000016 0.000011 8.266031\nLi Mn O F\n8 4 4 12\ndirect\n0.235880 0.257108 0.368929 Li\n0.257109 0.764119 0.118931 Li\n0.267245 0.516171 0.754599 Li\n0.483832 0.267245 0.004599 Li\n0.516167 0.732758 0.504598 Li\n0.732756 0.483830 0.254599 Li\n0.742891 0.235880 0.618929 Li\n0.764120 0.742890 0.868929 Li\n0.004213 0.255001 0.006195 Mn\n0.995778 0.744995 0.506201 Mn\n0.254997 0.995798 0.756202 Mn\n0.745011 0.004203 0.256189 Mn\n0.032981 0.779264 0.732357 O\n0.220736 0.032979 0.982359 O\n0.779264 0.967024 0.482350 O\n0.967021 0.220737 0.232350 O\n0.002698 0.276470 0.764038 F\n0.276472 0.997301 0.514041 F\n0.255081 0.499877 0.993657 F\n0.237821 0.526856 0.505227 F\n0.473147 0.237827 0.755229 F\n0.499877 0.744920 0.743658 F\n0.500123 0.255082 0.243657 F\n0.526855 0.762175 0.255227 F\n0.744916 0.500123 0.493656 F\n0.762179 0.473142 0.005227 F\n0.723530 0.002699 0.014033 F\n0.997301 0.723526 0.264038 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.0872085974672205,
"density_atomic": 0.09176853655784493,
"volume": 305.11546822314875,
"volume_molar": 6.562315348903961,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -172.93379351,
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"updated_at": "2021-11-28T01:36:22.880000Z",
"spacegroup": 76
},
{
"id": "mp-753754",
"created_at": "2022-09-04T14:41:29.079558Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.125583 0.000004 0.064180\n0.000007 10.384159 -0.000002\n0.061655 -0.000001 6.834449\nLi V Si O\n4 4 4 16\ndirect\n0.192712 0.149136 0.505236 Li\n0.307287 0.649136 0.994761 Li\n0.692696 0.350852 0.005265 Li\n0.807301 0.850852 0.494735 Li\n0.686666 0.332122 0.509958 V\n0.813330 0.832116 0.990051 V\n0.186738 0.167886 0.009920 V\n0.313267 0.667886 0.490079 V\n0.188944 0.407339 0.260700 Si\n0.311056 0.907338 0.239301 Si\n0.689005 0.092665 0.760676 Si\n0.810995 0.592665 0.739325 Si\n0.126899 0.622261 0.731577 O\n0.373101 0.122261 0.768420 O\n0.626952 0.877730 0.231548 O\n0.873048 0.377732 0.268451 O\n0.179908 0.834298 0.050555 O\n0.320094 0.334298 0.449443 O\n0.679856 0.665698 0.550575 O\n0.820146 0.165697 0.949427 O\n0.190767 0.841754 0.441701 O\n0.309230 0.341756 0.058297 O\n0.690749 0.658259 0.941725 O\n0.809253 0.158257 0.558276 O\n0.248332 0.062398 0.238149 O\n0.251670 0.562399 0.261849 O\n0.748281 0.437603 0.738189 O\n0.751718 0.937603 0.761810 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"V",
"Si",
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],
"chemical_system": "Li-O-Si-V",
"density": 2.738619470860216,
"density_atomic": 0.07698196361770594,
"volume": 363.72156131335635,
"volume_molar": 7.822794427414294,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.48226346,
"energy_per_atom": -7.945795123571429,
"energy_above_hull": null,
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"energy_uncorrected": -204.69026346,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:35:29.491000Z",
"spacegroup": 14
},
{
"id": "mp-753755",
"created_at": "2022-09-04T14:44:11.105091Z",
"structure_string": "Bi6 O8 F2\n1.0\n2.904905 8.761310 0.000000\n-2.904905 8.761310 0.000000\n0.000000 0.895059 5.763016\nBi O F\n6 8 2\ndirect\n0.360283 0.951599 0.473402 Bi\n0.703789 0.296211 0.500000 Bi\n0.944995 0.366373 0.972079 Bi\n0.291558 0.708442 0.000000 Bi\n0.048401 0.639717 0.526598 Bi\n0.633627 0.055005 0.027921 Bi\n0.504005 0.640841 0.652477 O\n0.153168 0.048321 0.191272 O\n0.951679 0.846832 0.808728 O\n0.637008 0.507266 0.153438 O\n0.359159 0.495995 0.347523 O\n0.044802 0.154137 0.694376 O\n0.845863 0.955198 0.305624 O\n0.492734 0.362992 0.846562 O\n0.006503 0.494535 0.249059 F\n0.505465 0.993497 0.750941 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.037448925625961,
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"volume": 293.3464266224325,
"volume_molar": 11.041084203520626,
"formula_full": "Bi6 O8 F2",
"formula_reduced": "Bi3O4F",
"formula_anonymous": "AB3C4",
"energy": -95.89292747,
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"updated_at": "2021-11-28T01:36:30.392000Z",
"spacegroup": 5
},
{
"id": "mp-753756",
"created_at": "2022-09-04T14:40:21.018446Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.355592 0.000000 0.000000\n0.000000 7.705735 0.000000\n0.000000 0.000000 10.158590\nFe P O\n4 4 16\ndirect\n0.747782 0.802844 0.100168 Fe\n0.247782 0.302844 0.399832 Fe\n0.747782 0.697156 0.600168 Fe\n0.247782 0.197156 0.899832 Fe\n0.248021 0.026014 0.178410 P\n0.748021 0.526014 0.321590 P\n0.248021 0.473986 0.678410 P\n0.748021 0.973986 0.821590 P\n0.205097 0.183368 0.085689 O\n0.078500 0.871848 0.139902 O\n0.524755 0.967658 0.169119 O\n0.691611 0.582936 0.178632 O\n0.191611 0.082936 0.321368 O\n0.024755 0.467658 0.330881 O\n0.578500 0.371848 0.360098 O\n0.705097 0.683368 0.414311 O\n0.205097 0.316632 0.585689 O\n0.078500 0.628152 0.639902 O\n0.524755 0.532342 0.669119 O\n0.691611 0.917064 0.678632 O\n0.191611 0.417064 0.821368 O\n0.024755 0.032342 0.830881 O\n0.578500 0.128152 0.860098 O\n0.705097 0.816632 0.914311 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.389475395858055,
"density_atomic": 0.0572474643622025,
"volume": 419.2325418668838,
"volume_molar": 10.519489076229034,
"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -190.17757052,
"energy_per_atom": -7.924065438333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.16157052,
"band_gap": 2.4109,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0011717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.698000Z",
"spacegroup": 33
},
{
"id": "mp-753758",
"created_at": "2022-09-04T14:47:02.185461Z",
"structure_string": "Li4 Fe3 Co2 Ni3 O16\n1.0\n2.918403 5.027515 0.000000\n-2.918403 5.027515 0.000000\n0.000000 0.047540 9.288283\nLi Fe Co Ni O\n4 3 2 3 16\ndirect\n0.329268 0.329268 0.105735 Li\n0.006020 0.006020 0.007497 Li\n0.005691 0.005691 0.505687 Li\n0.663817 0.663817 0.599177 Li\n0.659194 0.168824 0.787420 Fe\n0.168824 0.659194 0.787420 Fe\n0.831075 0.831075 0.286649 Fe\n0.333530 0.333530 0.514277 Co\n0.663702 0.663702 0.018013 Co\n0.172403 0.172403 0.789132 Ni\n0.828078 0.342810 0.287427 Ni\n0.342810 0.828078 0.287427 Ni\n0.665513 0.169131 0.402200 O\n0.477377 0.477377 0.650993 O\n0.329657 0.329657 0.896987 O\n0.008015 0.008015 0.698503 O\n0.009311 0.009311 0.200183 O\n0.169131 0.665513 0.402200 O\n0.480391 0.041429 0.649039 O\n0.041429 0.480391 0.649039 O\n0.830290 0.830290 0.904270 O\n0.174376 0.174376 0.404269 O\n0.952900 0.518383 0.152802 O\n0.518383 0.952900 0.152802 O\n0.659974 0.659974 0.390539 O\n0.824854 0.343164 0.905173 O\n0.518087 0.518087 0.152024 O\n0.343164 0.824854 0.905173 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Fe-Li-Ni-O",
"density": 4.540240357652136,
"density_atomic": 0.10272921236251026,
"volume": 272.5612253425419,
"volume_molar": 5.862150231181666,
"formula_full": "Li4 Fe3 Co2 Ni3 O16",
"formula_reduced": "Li4Fe3Co2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -177.64796615,
"energy_per_atom": -6.344570219642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.98896615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3011688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.558000Z",
"spacegroup": 8
}
]
}