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{
"id": "mp-753759",
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"structure_string": "V1 F4\n1.0\n2.919720 -3.952735 0.000000\n2.919720 3.952735 0.000000\n0.000000 0.000000 3.083408\nV F\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.776046 0.223954 0.000000 F\n0.213041 0.213041 0.500000 F\n0.786959 0.786959 0.500000 F\n0.223954 0.776046 0.000000 F\n",
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{
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"structure_string": "Li4 Mn2 V2 O8\n1.0\n-2.831153 3.037802 4.129724\n-3.229118 -3.037666 4.105296\n2.860269 -3.010242 4.129590\nLi Mn V O\n4 2 2 8\ndirect\n0.500017 0.000018 0.999971 Li\n0.000005 0.499961 0.500019 Li\n0.500062 0.499965 0.500068 Li\n0.500015 0.999968 0.500052 Li\n0.000119 0.999837 0.500205 Mn\n0.500042 0.500099 0.999894 Mn\n0.999939 0.000114 0.999757 V\n0.999882 0.500060 0.999910 V\n0.774813 0.988432 0.261757 O\n0.738209 0.511567 0.225198 O\n0.261818 0.488450 0.774941 O\n0.225105 0.011542 0.738103 O\n0.224514 0.020273 0.246793 O\n0.753143 0.479649 0.775712 O\n0.246713 0.520369 0.224537 O\n0.775604 0.979695 0.753084 O\n",
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"formula_full": "Li4 Mn2 V2 O8",
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{
"id": "mp-753761",
"created_at": "2022-09-04T14:45:27.611352Z",
"structure_string": "Li6 Mn1 Cr1 P2 C2 O14\n1.0\n0.446545 4.988432 -0.000137\n0.000062 -0.000184 6.514329\n8.681316 0.078774 0.000078\nLi Mn Cr P C O\n6 1 1 2 2 14\ndirect\n0.786721 0.250016 0.111754 Li\n0.213438 0.750022 0.896648 Li\n0.268696 0.024643 0.268608 Li\n0.268724 0.475395 0.268588 Li\n0.729042 0.522365 0.730966 Li\n0.729025 0.977661 0.730963 Li\n0.781310 0.749780 0.341219 Mn\n0.199776 0.250137 0.665144 Cr\n0.736078 0.249920 0.408787 P\n0.271639 0.750032 0.589085 P\n0.684796 0.750000 0.036377 C\n0.308315 0.250030 0.963333 C\n0.933641 0.749997 0.062322 O\n0.397587 0.250042 0.099068 O\n0.501136 0.749980 0.154737 O\n0.187809 0.749973 0.423119 O\n0.425198 0.250024 0.416358 O\n0.585244 0.749976 0.578687 O\n0.821853 0.250031 0.575491 O\n0.478471 0.250025 0.837336 O\n0.612796 0.750008 0.895785 O\n0.056100 0.250035 0.947350 O\n0.852527 0.064486 0.310517 O\n0.852619 0.435358 0.310464 O\n0.158761 0.935945 0.688633 O\n0.158699 0.564116 0.688659 O\n",
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"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
"formula_reduced": "Li6MnCrP2(CO7)2",
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"energy": -191.34018484,
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"updated_at": "2021-11-28T01:37:01.978000Z",
"spacegroup": 6
},
{
"id": "mp-753762",
"created_at": "2022-09-04T14:40:24.789641Z",
"structure_string": "Fe8 O2 F12\n1.0\n-0.000917 0.000016 5.183187\n7.095631 -0.013890 -0.001292\n-0.014511 7.095545 0.000012\nFe O F\n8 2 12\ndirect\n0.051797 0.250046 0.000930 Fe\n0.551824 0.499041 0.250015 Fe\n0.948199 0.749989 0.500943 Fe\n0.448255 0.999110 0.750001 Fe\n0.551756 0.001067 0.250368 Fe\n0.051734 0.249658 0.498904 Fe\n0.448165 0.501115 0.750387 Fe\n0.948234 0.749582 0.998912 Fe\n0.250038 0.250124 0.749795 O\n0.749999 0.750239 0.249806 O\n0.821493 0.249923 0.249963 F\n0.321486 0.249997 0.250164 F\n0.178548 0.749757 0.749990 F\n0.678557 0.750062 0.750138 F\n0.750006 0.042855 0.957169 F\n0.749631 0.042473 0.542154 F\n0.749925 0.457056 0.542933 F\n0.750386 0.457871 0.957558 F\n0.250368 0.542414 0.042184 F\n0.249966 0.542779 0.457143 F\n0.250027 0.957035 0.042938 F\n0.249606 0.957805 0.457607 F\n",
"nsites": 22,
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"elements": [
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"formula_full": "Fe8 O2 F12",
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"spacegroup": 137
},
{
"id": "mp-753763",
"created_at": "2022-09-04T14:47:37.000980Z",
"structure_string": "Ce5 Dy2 O13\n1.0\n22.308511 -1.912565 0.000000\n22.308511 1.912565 0.000000\n22.144542 0.000000 3.308599\nCe Dy O\n5 2 13\ndirect\n0.427888 0.427888 0.427888 Ce\n0.142225 0.142225 0.142225 Ce\n0.856535 0.856535 0.856535 Ce\n0.570845 0.570845 0.570845 Ce\n0.284974 0.284974 0.284974 Ce\n0.999027 0.999027 0.999027 Dy\n0.716331 0.716331 0.716331 Dy\n0.392990 0.392990 0.392990 O\n0.030846 0.030846 0.030846 O\n0.107403 0.107403 0.107403 O\n0.750215 0.750215 0.750215 O\n0.464487 0.464487 0.464487 O\n0.178795 0.178795 0.178795 O\n0.821719 0.821719 0.821719 O\n0.536033 0.536033 0.536033 O\n0.893107 0.893107 0.893107 O\n0.250394 0.250394 0.250394 O\n0.326334 0.326334 0.326334 O\n0.607237 0.607237 0.607237 O\n0.964037 0.964037 0.964037 O\n",
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"density": 7.255256205389358,
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"formula_full": "Ce5 Dy2 O13",
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"energy": -181.32705493,
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"spacegroup": 160
},
{
"id": "mp-753764",
"created_at": "2022-09-04T14:47:22.511635Z",
"structure_string": "Li3 Co3 Ni1 O8\n1.0\n5.147825 1.519923 -2.451064\n1.633333 -5.531933 0.000000\n1.633333 -2.524841 -4.922139\nLi Co Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.216928 0.231643 0.014715 O\n0.216928 0.231643 0.536714 O\n0.216928 0.753642 0.014715 O\n0.230731 0.743577 0.512846 O\n0.769269 0.256423 0.487153 O\n0.783072 0.246358 0.985285 O\n0.783072 0.768357 0.463286 O\n0.783072 0.768357 0.985285 O\n",
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"elements": [
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"O"
],
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"density": 4.546924308010124,
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"formula_full": "Li3 Co3 Ni1 O8",
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"energy": -94.56283329,
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{
"id": "mp-753765",
"created_at": "2022-09-04T14:39:16.903726Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.122413 0.000000 0.000000\n1.707144 5.659747 0.000000\n2.542399 2.309963 10.079940\nLi Cr Ni O\n8 6 2 16\ndirect\n0.495708 0.316707 0.625223 Li\n0.503582 0.932984 0.875605 Li\n0.504292 0.683293 0.374777 Li\n0.496418 0.067016 0.124395 Li\n0.498500 0.809086 0.626291 Li\n0.500986 0.440980 0.874522 Li\n0.501500 0.190914 0.373709 Li\n0.499014 0.559020 0.125478 Li\n0.001426 0.124694 0.749997 Cr\n0.000000 0.500000 0.500000 Cr\n0.998574 0.875306 0.250003 Cr\n0.999690 0.251892 0.000562 Cr\n0.000000 0.000000 0.500000 Cr\n0.000310 0.748108 0.999438 Cr\n0.999555 0.624778 0.750447 Ni\n0.000445 0.375222 0.249553 Ni\n0.773033 0.720905 0.184414 O\n0.227001 0.540784 0.316246 O\n0.772999 0.459216 0.683754 O\n0.226967 0.279095 0.815586 O\n0.224670 0.911603 0.065702 O\n0.775330 0.088397 0.934298 O\n0.772243 0.838635 0.436502 O\n0.225635 0.662613 0.562591 O\n0.772214 0.209330 0.184659 O\n0.225588 0.029416 0.316593 O\n0.774412 0.970584 0.683407 O\n0.227786 0.790670 0.815341 O\n0.770846 0.588585 0.938074 O\n0.774365 0.337387 0.437409 O\n0.229154 0.411415 0.061926 O\n0.227757 0.161365 0.563498 O\n",
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"volume": 292.23320153017437,
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"formula_full": "Li8 Cr6 Ni2 O16",
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},
{
"id": "mp-753766",
"created_at": "2022-09-04T14:43:19.429127Z",
"structure_string": "Ho6 Re1 O12\n1.0\n4.209218 -4.902636 0.000000\n4.209218 4.902636 0.000000\n-1.501069 0.000000 6.284914\nHo Re O\n6 1 12\ndirect\n0.143965 0.315230 0.611109 Ho\n0.388891 0.856035 0.684770 Ho\n0.684770 0.388891 0.856035 Ho\n0.315230 0.611109 0.143965 Ho\n0.611109 0.143965 0.315230 Ho\n0.856035 0.684770 0.388891 Ho\n0.000000 0.000000 0.000000 Re\n0.073033 0.297343 0.966023 O\n0.033977 0.926967 0.702657 O\n0.408842 0.567440 0.823015 O\n0.176985 0.591158 0.432560 O\n0.702657 0.033977 0.926967 O\n0.432560 0.176985 0.591158 O\n0.567440 0.823015 0.408842 O\n0.297343 0.966023 0.073033 O\n0.823015 0.408842 0.567440 O\n0.591158 0.432560 0.176985 O\n0.966023 0.073033 0.297343 O\n0.926967 0.702657 0.033977 O\n",
"nsites": 19,
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"formula_full": "Ho6 Re1 O12",
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{
"id": "mp-753767",
"created_at": "2022-09-04T14:40:22.582795Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n2.019498 4.128307 -2.624439\n-6.049626 -0.093933 0.052223\n1.990172 3.906430 7.858041\nLi Mn B O\n4 4 4 12\ndirect\n0.903046 0.672010 0.533847 Li\n0.403057 0.672012 0.033847 Li\n0.096946 0.327989 0.466152 Li\n0.596949 0.327996 0.966148 Li\n0.454653 0.765284 0.706391 Mn\n0.545340 0.234728 0.293608 Mn\n0.954658 0.765229 0.206389 Mn\n0.045363 0.234757 0.793620 Mn\n0.940553 0.737014 0.867298 B\n0.440553 0.737020 0.367298 B\n0.059439 0.262980 0.132704 B\n0.559447 0.262980 0.632699 B\n0.668058 0.675664 0.365666 O\n0.168066 0.675659 0.865655 O\n0.331938 0.324331 0.634334 O\n0.831928 0.324339 0.134342 O\n0.878303 0.825834 0.746424 O\n0.378303 0.825834 0.246418 O\n0.121690 0.174162 0.253576 O\n0.621710 0.174170 0.753578 O\n0.269687 0.701863 0.483179 O\n0.769694 0.701865 0.983183 O\n0.730303 0.298137 0.516814 O\n0.230318 0.298143 0.016829 O\n",
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"formula_full": "Li4 Mn4 B4 O12",
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},
{
"id": "mp-753768",
"created_at": "2022-09-04T14:44:02.973597Z",
"structure_string": "Tb2 Pr2 O8\n1.0\n-2.808816 2.808816 5.524117\n2.808816 -2.808816 5.524117\n2.808816 2.808816 -5.524117\nTb Pr O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.875000 0.386970 0.011970 O\n0.613030 0.125000 0.988030 O\n0.136970 0.625000 0.011970 O\n0.375000 0.386970 0.511970 O\n0.375000 0.863030 0.988030 O\n0.613030 0.625000 0.488030 O\n0.136970 0.125000 0.511970 O\n0.875000 0.863030 0.488030 O\n",
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"formula_full": "Tb2 Pr2 O8",
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{
"id": "mp-753769",
"created_at": "2022-09-04T14:40:10.655852Z",
"structure_string": "Sr3 Li3 La5 O12\n1.0\n3.593981 0.000000 0.000000\n0.000000 6.945238 0.000000\n0.000000 0.045368 13.655617\nSr Li La O\n3 3 5 12\ndirect\n0.000000 0.901471 0.218833 Sr\n0.000000 0.421117 0.268277 Sr\n0.500000 0.589142 0.718397 Sr\n0.500000 0.124819 0.362450 Li\n0.000000 0.877863 0.632427 Li\n0.000000 0.384232 0.868994 Li\n0.500000 0.253576 0.044214 La\n0.500000 0.743284 0.458006 La\n0.000000 0.254152 0.537997 La\n0.500000 0.086599 0.785730 La\n0.000000 0.744915 0.970610 La\n0.500000 0.884768 0.056396 O\n0.000000 0.464843 0.083690 O\n0.500000 0.177909 0.222658 O\n0.500000 0.688832 0.292492 O\n0.000000 0.992131 0.410164 O\n0.500000 0.362267 0.439061 O\n0.000000 0.628567 0.567036 O\n0.500000 0.014334 0.607455 O\n0.000000 0.309096 0.725733 O\n0.000000 0.832961 0.774820 O\n0.500000 0.510727 0.897841 O\n0.000000 0.130714 0.923759 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Sr",
"Li",
"La",
"O"
],
"chemical_system": "La-Li-O-Sr",
"density": 5.700804175503668,
"density_atomic": 0.06747666331650935,
"volume": 340.85858531734254,
"volume_molar": 8.924775565371766,
"formula_full": "Sr3 Li3 La5 O12",
"formula_reduced": "Sr3Li3La5O12",
"formula_anonymous": "A3B3C5D12",
"energy": -170.12645311,
"energy_per_atom": -7.396802309130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.88245311,
"band_gap": 2.9778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.995000Z",
"spacegroup": 6
},
{
"id": "mp-753770",
"created_at": "2022-09-04T14:39:08.149686Z",
"structure_string": "Li4 Fe2 P2 C2 O14\n1.0\n5.063027 0.000000 0.000000\n-0.470397 6.325674 0.000000\n-0.452052 -0.938807 8.442402\nLi Fe P C O\n4 2 2 2 14\ndirect\n0.249611 0.965603 0.270253 Li\n0.357141 0.483192 0.283991 Li\n0.642859 0.516808 0.716009 Li\n0.750389 0.034397 0.729747 Li\n0.190059 0.748163 0.849864 Fe\n0.809941 0.251837 0.150136 Fe\n0.288479 0.257537 0.922415 P\n0.711521 0.742463 0.077585 P\n0.256900 0.751662 0.559611 C\n0.743100 0.248338 0.440389 C\n0.025610 0.719601 0.616245 O\n0.174928 0.326194 0.085755 O\n0.116512 0.059184 0.842320 O\n0.285559 0.441481 0.817362 O\n0.296997 0.748940 0.413671 O\n0.418527 0.800040 0.052603 O\n0.543472 0.214408 0.329110 O\n0.456528 0.785592 0.670890 O\n0.581473 0.199960 0.947397 O\n0.703003 0.251060 0.586329 O\n0.714441 0.558519 0.182638 O\n0.825072 0.673806 0.914245 O\n0.974390 0.280399 0.383755 O\n0.883488 0.940816 0.157680 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7600256831872807,
"density_atomic": 0.08876222169150683,
"volume": 270.3853006678001,
"volume_molar": 6.784576416901726,
"formula_full": "Li4 Fe2 P2 C2 O14",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -178.21938942,
"energy_per_atom": -7.4258078925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.08938942,
"band_gap": 1.911,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0015622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.112000Z",
"spacegroup": 2
}
]
}