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{
"id": "mp-771918",
"created_at": "2022-09-04T14:47:11.068316Z",
"structure_string": "Li16 Mn8 P8 O32 F8\n1.0\n5.140871 0.000000 0.000000\n0.000000 13.176346 0.000000\n0.000000 6.501417 11.470636\nLi Mn P O F\n16 8 8 32 8\ndirect\n0.733325 0.172574 0.648708 Li\n0.730838 0.401416 0.420978 Li\n0.230838 0.098584 0.579022 Li\n0.718747 0.678000 0.149342 Li\n0.233325 0.327426 0.351292 Li\n0.274170 0.825831 0.081889 Li\n0.774170 0.674169 0.918111 Li\n0.781253 0.178000 0.149342 Li\n0.218747 0.822000 0.850658 Li\n0.225830 0.325831 0.081889 Li\n0.725830 0.174169 0.918111 Li\n0.766675 0.672574 0.648708 Li\n0.281253 0.322000 0.850658 Li\n0.769162 0.901416 0.420978 Li\n0.269162 0.598584 0.579022 Li\n0.266675 0.827426 0.351292 Li\n0.274245 0.329613 0.578910 Mn\n0.774245 0.170387 0.421090 Mn\n0.229369 0.593609 0.077268 Mn\n0.729369 0.906391 0.922732 Mn\n0.270631 0.093609 0.077268 Mn\n0.770631 0.406391 0.922732 Mn\n0.225755 0.829613 0.578910 Mn\n0.725755 0.670387 0.421090 Mn\n0.217859 0.081157 0.833219 P\n0.214880 0.583551 0.332753 P\n0.285120 0.083551 0.332753 P\n0.717859 0.418843 0.166781 P\n0.282141 0.581157 0.833219 P\n0.714880 0.916449 0.667247 P\n0.785120 0.416449 0.667247 P\n0.782141 0.918843 0.166781 P\n0.912450 0.077988 0.842418 O\n0.675745 0.353501 0.603106 O\n0.303335 0.144609 0.703879 O\n0.909451 0.585895 0.336630 O\n0.313159 0.455605 0.393078 O\n0.813159 0.044395 0.606922 O\n0.312836 0.646935 0.204653 O\n0.667197 0.853568 0.105723 O\n0.803335 0.355391 0.296121 O\n0.175745 0.146499 0.396894 O\n0.590549 0.085895 0.336630 O\n0.823173 0.546075 0.106804 O\n0.412450 0.422012 0.157582 O\n0.323173 0.953925 0.893196 O\n0.187164 0.146935 0.204653 O\n0.832803 0.353568 0.105723 O\n0.167197 0.646432 0.894277 O\n0.812836 0.853065 0.795347 O\n0.676827 0.046075 0.106804 O\n0.587550 0.577988 0.842418 O\n0.176827 0.453925 0.893196 O\n0.409451 0.914105 0.663370 O\n0.824255 0.853501 0.603106 O\n0.196665 0.644609 0.703879 O\n0.332803 0.146432 0.894277 O\n0.687164 0.353065 0.795347 O\n0.186841 0.955605 0.393078 O\n0.686841 0.544395 0.606922 O\n0.090549 0.414105 0.663370 O\n0.696665 0.855391 0.296121 O\n0.324255 0.646499 0.396894 O\n0.087550 0.922012 0.157582 O\n0.989178 0.263095 0.509437 F\n0.489178 0.236905 0.490563 F\n0.013688 0.767032 0.012111 F\n0.513688 0.732968 0.987889 F\n0.486312 0.267032 0.012111 F\n0.986312 0.232968 0.987889 F\n0.510822 0.763095 0.509437 F\n0.010822 0.736905 0.490563 F\n",
"nsites": 72,
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"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.1251572235636806,
"density_atomic": 0.09266448176191386,
"volume": 776.9967373798319,
"volume_molar": 6.498866281336251,
"formula_full": "Li16 Mn8 P8 O32 F8",
"formula_reduced": "Li2MnPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -517.3370910900001,
"energy_per_atom": -7.185237376250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -478.31309109,
"band_gap": 3.5992999999999995,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.753000Z",
"spacegroup": 14
},
{
"id": "mp-1233756",
"created_at": "2022-09-04T14:47:08.582969Z",
"structure_string": "Gd2 Mg1 Tl2 W4 O16\n1.0\n4.063668 5.396309 -3.403383\n4.327593 -5.626475 -3.460942\n-0.064282 -0.039218 -7.541742\nGd Mg Tl W O\n2 1 2 4 16\ndirect\n0.239140 0.801253 0.749198 Gd\n0.745037 0.225992 0.267091 Gd\n0.087498 0.034192 0.129902 Mg\n0.772337 0.197456 0.761257 Tl\n0.224168 0.709954 0.286730 Tl\n0.290323 0.332282 0.690034 W\n0.700379 0.690160 0.293021 W\n0.685961 0.698887 0.792028 W\n0.316175 0.293496 0.200160 W\n0.366877 0.239785 0.945023 O\n0.620869 0.753820 0.070391 O\n0.748746 0.627630 0.565924 O\n0.225002 0.381714 0.440631 O\n0.610108 0.923990 0.649319 O\n0.397635 0.085167 0.366298 O\n0.041573 0.346405 0.889246 O\n0.941919 0.643515 0.132173 O\n0.406558 0.644469 0.525212 O\n0.589697 0.389233 0.461703 O\n0.364478 0.581195 0.973320 O\n0.637515 0.428590 0.026043 O\n0.208771 0.047837 0.819257 O\n0.796630 0.949910 0.208549 O\n0.953055 0.784834 0.702637 O\n0.029550 0.188234 0.304855 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"Mg",
"Tl",
"W",
"O"
],
"chemical_system": "Gd-Mg-O-Tl-W",
"density": 8.226271161745986,
"density_atomic": 0.07122194509455132,
"volume": 351.0154063724464,
"volume_molar": 8.455456744413894,
"formula_full": "Gd2 Mg1 Tl2 W4 O16",
"formula_reduced": "Gd2MgTl2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -226.59066423,
"energy_per_atom": -9.0636265692,
"energy_above_hull": null,
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"energy_uncorrected": -197.84666423,
"band_gap": 1.7665000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.757000Z",
"spacegroup": 1
},
{
"id": "mp-1175704",
"created_at": "2022-09-04T14:47:09.474771Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.980765 0.000000 0.000000\n1.180961 7.679944 0.000000\n0.064914 0.125903 12.562142\nLi Mn Co O\n9 2 5 16\ndirect\n0.058871 0.375458 0.689363 Li\n0.814215 0.874424 0.940459 Li\n0.557644 0.380645 0.181245 Li\n0.690377 0.123222 0.564543 Li\n0.442356 0.619355 0.818755 Li\n0.185785 0.125576 0.059541 Li\n0.309623 0.876778 0.435457 Li\n0.941129 0.624542 0.310637 Li\n0.000000 0.500000 0.000000 Li\n0.876115 0.747119 0.626548 Mn\n0.123885 0.252881 0.373452 Mn\n0.619344 0.263338 0.880158 Co\n0.380656 0.736662 0.119842 Co\n0.500000 0.500000 0.500000 Co\n0.244938 0.003014 0.755633 Co\n0.755062 0.996986 0.244367 Co\n0.500828 0.566294 0.647888 O\n0.246926 0.069561 0.898109 O\n0.984575 0.573824 0.153738 O\n0.066307 0.333875 0.523033 O\n0.828328 0.817621 0.775205 O\n0.602553 0.302841 0.017451 O\n0.755682 0.064302 0.398136 O\n0.335657 0.816804 0.268971 O\n0.664343 0.183196 0.731029 O\n0.397447 0.697159 0.982549 O\n0.171672 0.182379 0.224795 O\n0.244318 0.935698 0.601864 O\n0.015425 0.426176 0.846262 O\n0.753074 0.930439 0.101891 O\n0.933693 0.666125 0.476967 O\n0.499172 0.433706 0.352112 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1748298987350285,
"density_atomic": 0.11127573937262647,
"volume": 287.57391485705926,
"volume_molar": 5.411908106792082,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.75521875,
"energy_per_atom": -6.4923505859375,
"energy_above_hull": null,
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"energy_uncorrected": -185.23721875,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.759000Z",
"spacegroup": 2
},
{
"id": "mp-1213232",
"created_at": "2022-09-04T14:47:02.933606Z",
"structure_string": "Cs4 P4 O12\n1.0\n4.624191 0.000000 0.000000\n0.000000 6.533428 0.000000\n0.000000 0.000000 13.845184\nCs P O\n4 4 12\ndirect\n0.233127 0.250000 0.597332 Cs\n0.766873 0.750000 0.402668 Cs\n0.266873 0.750000 0.097332 Cs\n0.733127 0.250000 0.902668 Cs\n0.308560 0.250000 0.321474 P\n0.691440 0.750000 0.678526 P\n0.191440 0.750000 0.821474 P\n0.808560 0.250000 0.178526 P\n0.260879 0.052696 0.374407 O\n0.739121 0.947304 0.625593 O\n0.239121 0.947304 0.874407 O\n0.739121 0.552696 0.625593 O\n0.760879 0.052696 0.125593 O\n0.260879 0.447304 0.374407 O\n0.760879 0.447304 0.125593 O\n0.239121 0.552696 0.874407 O\n0.142645 0.250000 0.217907 O\n0.857355 0.750000 0.782093 O\n0.357355 0.750000 0.717907 O\n0.642645 0.250000 0.282093 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"P",
"O"
],
"chemical_system": "Cs-O-P",
"density": 3.364481517553518,
"density_atomic": 0.04781392437537108,
"volume": 418.28819243086406,
"volume_molar": 12.59495186532315,
"formula_full": "Cs4 P4 O12",
"formula_reduced": "CsPO3",
"formula_anonymous": "ABC3",
"energy": -138.05176607,
"energy_per_atom": -6.902588303500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:54.759000Z",
"spacegroup": 62
},
{
"id": "mp-1033839",
"created_at": "2022-09-04T14:47:12.114620Z",
"structure_string": "Hf1 Mg14 Cr1 O16\n1.0\n8.698380 0.000000 0.000000\n0.000000 8.698380 0.000000\n0.000000 0.000000 4.299315\nHf Mg Cr O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248467 0.500000 Mg\n0.000000 0.751533 0.500000 Mg\n0.500000 0.240394 0.500000 Mg\n0.500000 0.759606 0.500000 Mg\n0.248467 0.000000 0.500000 Mg\n0.240394 0.500000 0.500000 Mg\n0.751533 0.000000 0.500000 Mg\n0.759606 0.500000 0.500000 Mg\n0.242192 0.242192 0.000000 Mg\n0.242192 0.757808 0.000000 Mg\n0.757808 0.242192 0.000000 Mg\n0.757808 0.757808 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.266790 0.000000 0.000000 O\n0.252001 0.500000 0.000000 O\n0.733210 0.000000 0.000000 O\n0.747999 0.500000 0.000000 O\n0.250870 0.250870 0.500000 O\n0.250870 0.749130 0.500000 O\n0.749130 0.250870 0.500000 O\n0.749130 0.749130 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266790 0.000000 O\n0.000000 0.733210 0.000000 O\n0.500000 0.252001 0.000000 O\n0.500000 0.747999 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Hf-Mg-O",
"density": 4.220320598800318,
"density_atomic": 0.09837255683897692,
"volume": 325.29397454190234,
"volume_molar": 6.121769072097475,
"formula_full": "Hf1 Mg14 Cr1 O16",
"formula_reduced": "HfMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -212.78618517,
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"updated_at": "2021-11-28T01:37:54.759000Z",
"spacegroup": 123
},
{
"id": "mp-1217005",
"created_at": "2022-09-04T14:47:05.362159Z",
"structure_string": "U2 Si6 Ni4\n1.0\n-1.944048 1.944048 11.798264\n1.944048 -1.944048 11.798264\n1.944048 1.944048 -11.798264\nU Si Ni\n2 6 4\ndirect\n0.850340 0.850340 0.000000 U\n0.149660 0.149660 0.000000 U\n0.950369 0.450369 0.500000 Si\n0.450369 0.950369 0.500000 Si\n0.049631 0.549631 0.500000 Si\n0.549631 0.049631 0.500000 Si\n0.696523 0.696523 0.000000 Si\n0.303477 0.303477 0.000000 Si\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.599599 0.599599 0.000000 Ni\n0.400401 0.400401 0.000000 Ni\n",
"nsites": 12,
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"elements": [
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"Si",
"Ni"
],
"chemical_system": "Ni-Si-U",
"density": 8.186835061711482,
"density_atomic": 0.06728049489991779,
"volume": 178.35778434523172,
"volume_molar": 8.950797358072581,
"formula_full": "U2 Si6 Ni4",
"formula_reduced": "USi3Ni2",
"formula_anonymous": "AB2C3",
"energy": -83.8670921,
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"updated_at": "2021-11-28T01:37:54.760000Z",
"spacegroup": 139
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{
"id": "mp-971934",
"created_at": "2022-09-04T14:47:10.517412Z",
"structure_string": "Zn3 In1\n1.0\n-2.109865 2.109865 4.094772\n2.109865 -2.109865 4.094772\n2.109865 2.109865 -4.094772\nZn In\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"In"
],
"chemical_system": "In-Zn",
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"volume": 72.91200681687529,
"volume_molar": 10.977159203632562,
"formula_full": "Zn3 In1",
"formula_reduced": "Zn3In",
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"energy": -6.10736337,
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"spacegroup": 139
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{
"id": "mp-890597",
"created_at": "2022-09-04T14:47:12.402212Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n10.430112 0.000000 0.000000\n-0.701628 5.306029 0.000000\n-2.028244 -2.718284 6.665854\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.813216 0.041080 0.429541 Li\n0.810567 0.539866 0.427890 Li\n0.187571 0.459932 0.573723 Li\n0.188232 0.958035 0.569788 Li\n0.999348 0.498884 0.001084 Mn\n0.500259 0.748577 0.499847 Mn\n0.002609 0.002075 0.000519 V\n0.498381 0.250405 0.497687 V\n0.761522 0.221361 0.118549 P\n0.235406 0.279202 0.878054 P\n0.762815 0.722456 0.119422 P\n0.240312 0.777629 0.882277 P\n0.913622 0.142526 0.161504 O\n0.612911 0.182099 0.825543 O\n0.656759 0.177464 0.315620 O\n0.115002 0.120925 0.780153 O\n0.882545 0.379830 0.217682 O\n0.340273 0.323303 0.682299 O\n0.383218 0.318062 0.171420 O\n0.081126 0.357350 0.834236 O\n0.911684 0.639855 0.160114 O\n0.614028 0.683562 0.825629 O\n0.660962 0.679600 0.321244 O\n0.114733 0.619670 0.782876 O\n0.888496 0.879798 0.218376 O\n0.342999 0.821778 0.681566 O\n0.388654 0.816476 0.177280 O\n0.092317 0.859671 0.844195 O\n0.263615 0.068372 0.337271 F\n0.725023 0.430462 0.649918 F\n0.264664 0.560116 0.342363 F\n0.747132 0.939582 0.672330 F\n",
"nsites": 32,
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"elements": [
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"V",
"P",
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"F"
],
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"density": 3.1301902803742454,
"density_atomic": 0.08674323004069434,
"volume": 368.9048699822183,
"volume_molar": 6.942490794007554,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -123.92872813,
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"updated_at": "2021-11-28T01:37:54.761000Z",
"spacegroup": 1
},
{
"id": "mp-1079292",
"created_at": "2022-09-04T14:47:09.893483Z",
"structure_string": "Cu1 Pb2 Cl2 O4\n1.0\n5.598399 0.000000 0.000000\n0.000000 5.598399 0.000000\n0.000000 0.000000 5.772192\nCu Pb Cl O\n1 2 2 4\ndirect\n0.000000 0.000000 0.296345 Cu\n0.000000 0.500000 0.068192 Pb\n0.500000 0.000000 0.068192 Pb\n0.000000 0.000000 0.759608 Cl\n0.500000 0.500000 0.820219 Cl\n0.230415 0.769585 0.257611 O\n0.769585 0.230415 0.257611 O\n0.769585 0.769585 0.257611 O\n0.230415 0.230415 0.257611 O\n",
"nsites": 9,
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"elements": [
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"Cl",
"O"
],
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"density": 5.625155607465515,
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}