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{
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{
"id": "mp-542833",
"created_at": "2022-09-04T14:42:14.055001Z",
"structure_string": "Zn12 B8 O24\n1.0\n2.543057 12.280426 0.000000\n-2.543057 12.280426 0.000000\n0.000000 1.974100 8.250272\nZn B O\n12 8 24\ndirect\n0.444460 0.809925 0.620115 Zn\n0.190075 0.555540 0.879885 Zn\n0.555540 0.190075 0.379885 Zn\n0.809925 0.444460 0.120115 Zn\n0.873868 0.224079 0.825093 Zn\n0.775921 0.126132 0.674907 Zn\n0.126132 0.775921 0.174907 Zn\n0.224079 0.873868 0.325093 Zn\n0.518511 0.900691 0.287788 Zn\n0.099309 0.481489 0.212212 Zn\n0.481489 0.099309 0.712212 Zn\n0.900691 0.518511 0.787788 Zn\n0.610820 0.258576 0.037276 B\n0.741424 0.389180 0.462724 B\n0.389180 0.741424 0.962724 B\n0.258576 0.610820 0.537276 B\n0.002280 0.372505 0.479822 B\n0.627495 0.997720 0.020178 B\n0.997720 0.627495 0.520178 B\n0.372505 0.002280 0.979822 B\n0.763573 0.164340 0.899054 O\n0.835660 0.236427 0.600946 O\n0.236427 0.835660 0.100946 O\n0.164340 0.763573 0.399054 O\n0.494483 0.667581 0.460157 O\n0.332419 0.505517 0.039843 O\n0.505517 0.332419 0.539843 O\n0.667581 0.494483 0.960157 O\n0.261536 0.899192 0.819963 O\n0.100808 0.738464 0.680037 O\n0.738464 0.100808 0.180037 O\n0.899192 0.261536 0.319963 O\n0.838504 0.488970 0.620216 O\n0.511030 0.161496 0.879784 O\n0.161496 0.511030 0.379784 O\n0.488970 0.838504 0.120216 O\n0.471122 0.097724 0.160056 O\n0.902276 0.528878 0.339944 O\n0.528878 0.902276 0.839944 O\n0.097724 0.471122 0.660056 O\n0.270518 0.096991 0.479559 O\n0.903009 0.729482 0.020441 O\n0.729482 0.903009 0.520441 O\n0.096991 0.270518 0.979559 O\n",
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"energy": -287.36786951,
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{
"id": "mp-1185947",
"created_at": "2022-09-04T14:42:14.069403Z",
"structure_string": "Mg2 Sc2\n1.0\n3.362799 0.000000 0.000000\n0.000000 5.198680 0.000000\n0.000000 0.000000 5.348914\nMg Sc\n2 2\ndirect\n0.500000 0.750000 0.194588 Mg\n0.500000 0.250000 0.805412 Mg\n0.000000 0.750000 0.695953 Sc\n0.000000 0.250000 0.304047 Sc\n",
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"volume": 93.51033451558882,
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"formula_full": "Mg2 Sc2",
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"energy": -15.95762472,
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},
{
"id": "mp-1207217",
"created_at": "2022-09-04T14:42:14.091329Z",
"structure_string": "Rb2 Pu1 O4\n1.0\n-2.183688 2.183688 7.068731\n2.183688 -2.183688 7.068731\n2.183688 2.183688 -7.068731\nRb Pu O\n2 1 4\ndirect\n0.349903 0.349903 0.000000 Rb\n0.650097 0.650097 0.000000 Rb\n0.000000 0.000000 0.000000 Pu\n0.136131 0.136131 0.000000 O\n0.863869 0.863869 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"density": 5.898497773730706,
"density_atomic": 0.051917696903785136,
"volume": 134.82878512451222,
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"formula_full": "Rb2 Pu1 O4",
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"formula_anonymous": "AB2C4",
"energy": -55.08613267,
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"spacegroup": 139
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{
"id": "mp-1521871",
"created_at": "2022-09-04T14:42:14.196749Z",
"structure_string": "Na1 Sr1 Pr1 Sb1 O6\n1.0\n0.000000 -4.305921 -4.305921\n4.305921 0.000000 -4.305921\n4.305921 -4.305921 0.000000\nNa Sr Pr Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.730894 0.269106 0.269106 O\n0.269106 0.730894 0.730894 O\n0.730894 0.269106 0.730894 O\n0.269106 0.730894 0.269106 O\n0.730894 0.730894 0.269106 O\n0.269106 0.269106 0.730894 O\n",
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"elements": [
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"chemical_system": "Na-O-Pr-Sb-Sr",
"density": 4.880308258834914,
"density_atomic": 0.06262847422884872,
"volume": 159.67178065777745,
"volume_molar": 9.615659385209812,
"formula_full": "Na1 Sr1 Pr1 Sb1 O6",
"formula_reduced": "NaSrPrSbO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:38.530000Z",
"spacegroup": 216
},
{
"id": "mp-752626",
"created_at": "2022-09-04T14:42:14.080608Z",
"structure_string": "Li4 V4 O8 F4\n1.0\n13.899160 -0.000002 0.000160\n0.000000 3.507091 -0.000001\n0.000057 -0.000001 4.934650\nLi V O F\n4 4 8 4\ndirect\n0.171932 0.750000 0.628017 Li\n0.328099 0.250000 0.127899 Li\n0.671934 0.750000 0.871968 Li\n0.828090 0.249999 0.372057 Li\n0.082950 0.250000 0.094031 V\n0.417050 0.750001 0.594060 V\n0.582945 0.250000 0.406001 V\n0.917055 0.749999 0.906020 V\n0.061492 0.750000 0.930633 O\n0.111688 0.250000 0.421553 O\n0.388295 0.750000 0.921536 O\n0.438510 0.250002 0.430686 O\n0.561494 0.750000 0.569363 O\n0.611700 0.250000 0.078375 O\n0.888301 0.749999 0.578457 O\n0.938499 0.249999 0.069323 O\n0.209104 0.250001 0.913559 F\n0.290877 0.750002 0.413637 F\n0.709111 0.249998 0.586455 F\n0.790873 0.749998 0.086370 F\n",
"nsites": 20,
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"elements": [
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"chemical_system": "F-Li-O-V",
"density": 3.0065198332253273,
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"volume": 240.5425684878398,
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"formula_full": "Li4 V4 O8 F4",
"formula_reduced": "LiVO2F",
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"spacegroup": 62
},
{
"id": "mp-1221358",
"created_at": "2022-09-04T14:42:14.087991Z",
"structure_string": "Mn6 Bi1 P1 O12\n1.0\n0.000000 4.920475 4.920475\n4.920475 0.000000 4.920475\n4.920475 4.920475 0.000000\nMn Bi P O\n6 1 1 12\ndirect\n0.996035 0.996035 0.503965 Mn\n0.503965 0.996035 0.503965 Mn\n0.996035 0.503965 0.503965 Mn\n0.503965 0.503965 0.996035 Mn\n0.996035 0.503965 0.996035 Mn\n0.503965 0.996035 0.996035 Mn\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 P\n0.857554 0.857554 0.427339 O\n0.857554 0.427339 0.857554 O\n0.427339 0.857554 0.857554 O\n0.857554 0.857554 0.857554 O\n0.145601 0.145601 0.563198 O\n0.145601 0.563198 0.145601 O\n0.563198 0.145601 0.145601 O\n0.145601 0.145601 0.145601 O\n0.590797 0.590797 0.227609 O\n0.590797 0.227609 0.590797 O\n0.227609 0.590797 0.590797 O\n0.590797 0.590797 0.590797 O\n",
"nsites": 20,
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"elements": [
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"density": 5.3077544671496995,
"density_atomic": 0.08394192244881298,
"volume": 238.2599709006643,
"volume_molar": 7.174175411186522,
"formula_full": "Mn6 Bi1 P1 O12",
"formula_reduced": "Mn6BiPO12",
"formula_anonymous": "ABC6D12",
"energy": -166.52296619,
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"updated_at": "2021-11-28T01:35:36.917000Z",
"spacegroup": 216
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{
"id": "mp-12098",
"created_at": "2022-09-04T14:42:14.091452Z",
"structure_string": "K1 P2 Rh2\n1.0\n-1.973195 1.973195 6.613499\n1.973195 -1.973195 6.613499\n1.973195 1.973195 -6.613499\nK P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.653588 0.653588 0.000000 P\n0.346412 0.346412 0.000000 P\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
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"formula_full": "K1 P2 Rh2",
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{
"id": "mp-1212279",
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"structure_string": "Ho8 Rh2\n1.0\n-5.357648 -5.357648 0.000000\n-5.357648 0.000000 -5.357648\n0.000000 -5.357648 -5.357648\nHo Rh\n8 2\ndirect\n0.611065 0.611065 0.611065 Ho\n0.166805 0.611065 0.611065 Ho\n0.611065 0.166805 0.611065 Ho\n0.583195 0.138935 0.138935 Ho\n0.138935 0.138935 0.138935 Ho\n0.611065 0.611065 0.166805 Ho\n0.138935 0.583195 0.138935 Ho\n0.138935 0.138935 0.583195 Ho\n0.000000 0.000000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1113704",
"created_at": "2022-09-04T14:42:14.095356Z",
"structure_string": "Rb2 Li1 Ti1 F6\n1.0\n0.000000 4.197728 4.197728\n4.197728 0.000000 4.197728\n4.197728 4.197728 0.000000\nRb Li Ti F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.239047 0.239047 0.760953 F\n0.239047 0.760953 0.760953 F\n0.760953 0.760953 0.239047 F\n0.239047 0.760953 0.239047 F\n0.760953 0.239047 0.760953 F\n0.760953 0.239047 0.239047 F\n",
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"density": 3.813425411526788,
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"volume": 147.93566157854073,
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{
"id": "mp-626620",
"created_at": "2022-09-04T14:42:14.101595Z",
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{
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{
"id": "mp-1196511",
"created_at": "2022-09-04T14:42:14.108254Z",
"structure_string": "Pr16 C16 Cl10\n1.0\n17.117394 0.000000 0.000000\n0.000000 6.836043 0.000000\n0.000000 1.865209 7.487082\nPr C Cl\n16 16 10\ndirect\n0.070342 0.876334 0.150707 Pr\n0.570342 0.623666 0.849293 Pr\n0.929658 0.123666 0.849293 Pr\n0.429658 0.376334 0.150707 Pr\n0.951363 0.383280 0.225066 Pr\n0.451363 0.116720 0.774934 Pr\n0.048637 0.616720 0.774934 Pr\n0.548637 0.883280 0.225066 Pr\n0.195142 0.375938 0.074358 Pr\n0.695142 0.124062 0.925642 Pr\n0.804858 0.624062 0.925642 Pr\n0.304858 0.875938 0.074358 Pr\n0.173320 0.103483 0.700879 Pr\n0.673320 0.396517 0.299121 Pr\n0.826680 0.896517 0.299121 Pr\n0.326680 0.603483 0.700879 Pr\n0.038273 0.276751 0.021215 C\n0.538273 0.223249 0.978785 C\n0.961727 0.723249 0.978785 C\n0.461727 0.776751 0.021215 C\n0.160066 0.764470 0.952089 C\n0.660066 0.735530 0.047911 C\n0.839934 0.235530 0.047911 C\n0.339934 0.264470 0.952089 C\n0.085380 0.221331 0.902006 C\n0.585380 0.278669 0.097994 C\n0.914620 0.778669 0.097994 C\n0.414620 0.721331 0.902006 C\n0.285023 0.218130 0.842438 C\n0.785023 0.281870 0.157562 C\n0.714977 0.781870 0.157562 C\n0.214977 0.718130 0.842438 C\n0.202634 0.983534 0.349705 Cl\n0.702634 0.516466 0.650295 Cl\n0.797366 0.016466 0.650295 Cl\n0.297366 0.483534 0.349705 Cl\n0.096604 0.481709 0.414711 Cl\n0.596604 0.018291 0.585289 Cl\n0.903396 0.518291 0.585289 Cl\n0.403396 0.981709 0.414711 Cl\n0.000000 0.000000 0.500000 Cl\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Pr",
"C",
"Cl"
],
"chemical_system": "C-Cl-Pr",
"density": 5.309356061109592,
"density_atomic": 0.04793958473548642,
"volume": 876.1027078507472,
"volume_molar": 12.561937683081801,
"formula_full": "Pr16 C16 Cl10",
"formula_reduced": "Pr8C8Cl5",
"formula_anonymous": "A5B8C8",
"energy": -289.14385925,
"energy_per_atom": -6.884377601190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.00385925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.972000Z",
"spacegroup": 14
}
]
}