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{
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{
"id": "mp-542286",
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"structure_string": "Ba8 Na2 Ru6 O24\n1.0\n2.938544 -5.089707 0.000000\n2.938544 5.089707 0.000000\n0.000000 0.000000 19.449668\nBa Na Ru O\n8 2 6 24\ndirect\n0.000000 0.000000 0.117320 Ba\n0.000000 0.000000 0.617320 Ba\n0.333333 0.666667 0.372632 Ba\n0.666667 0.333333 0.872632 Ba\n0.666667 0.333333 0.497209 Ba\n0.333333 0.666667 0.997209 Ba\n0.333333 0.666667 0.745803 Ba\n0.666667 0.333333 0.245803 Ba\n0.333333 0.666667 0.559717 Na\n0.666667 0.333333 0.059717 Na\n0.000000 0.000000 0.299050 Ru\n0.000000 0.000000 0.799050 Ru\n0.000000 0.000000 0.435917 Ru\n0.000000 0.000000 0.935917 Ru\n0.333333 0.666667 0.183321 Ru\n0.666667 0.333333 0.683321 Ru\n0.165376 0.330752 0.244507 O\n0.834624 0.165376 0.744507 O\n0.330752 0.165376 0.744507 O\n0.669248 0.834624 0.244507 O\n0.165376 0.834624 0.244507 O\n0.834624 0.669248 0.744507 O\n0.304469 0.152234 0.364313 O\n0.152234 0.304469 0.864313 O\n0.152234 0.847766 0.864313 O\n0.847766 0.152234 0.364313 O\n0.847766 0.695531 0.364313 O\n0.695531 0.847766 0.864313 O\n0.156397 0.312793 0.488448 O\n0.843603 0.156397 0.988448 O\n0.312793 0.156397 0.988448 O\n0.687207 0.843603 0.488448 O\n0.156397 0.843603 0.488448 O\n0.843603 0.687207 0.988448 O\n0.513485 0.486515 0.628403 O\n0.026971 0.513485 0.128403 O\n0.486515 0.973029 0.128403 O\n0.513485 0.026971 0.628403 O\n0.973029 0.486515 0.628403 O\n0.486515 0.513485 0.128403 O\n",
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{
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"structure_string": "Ba4 V4 O4 F16\n1.0\n0.000000 4.005280 14.097275\n3.767030 0.000000 14.097275\n3.767030 4.005280 0.000000\nBa V O F\n4 4 4 16\ndirect\n0.181081 0.709845 0.292985 Ba\n0.816089 0.292985 0.709845 Ba\n0.957015 0.433911 0.068919 Ba\n0.540155 0.068919 0.433911 Ba\n0.425815 0.919487 0.584245 V\n0.330513 0.824185 0.179548 V\n0.070452 0.584245 0.919487 V\n0.665755 0.179548 0.824185 V\n0.467813 0.438396 0.691242 O\n0.402548 0.691242 0.438396 O\n0.811604 0.782187 0.847452 O\n0.558758 0.847452 0.782187 O\n0.554871 0.883158 0.284013 F\n0.928924 0.834064 0.018827 F\n0.129718 0.272510 0.563042 F\n0.965987 0.972042 0.695129 F\n0.034730 0.563042 0.272510 F\n0.366842 0.695129 0.972042 F\n0.686958 0.215270 0.120282 F\n0.221091 0.503526 0.595808 F\n0.977490 0.120282 0.215270 F\n0.679575 0.595808 0.503526 F\n0.415936 0.321076 0.031815 F\n0.746474 0.028909 0.570425 F\n0.231173 0.031815 0.321076 F\n0.218185 0.018827 0.834064 F\n0.654192 0.570425 0.028909 F\n0.277958 0.284013 0.883158 F\n",
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{
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"created_at": "2022-09-04T14:43:58.517790Z",
"structure_string": "Pu1 Ni5\n1.0\n2.448070 -4.240182 0.000000\n2.448070 4.240182 0.000000\n0.000000 0.000000 3.954406\nPu Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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{
"id": "mp-1209736",
"created_at": "2022-09-04T14:43:58.521724Z",
"structure_string": "Pu4 Cr4 O12\n1.0\n5.472803 0.000000 0.000000\n0.000000 5.614660 0.000000\n0.000000 0.000000 7.816719\nPu Cr O\n4 4 12\ndirect\n0.008954 0.453430 0.250000 Pu\n0.991046 0.546570 0.750000 Pu\n0.508954 0.046570 0.750000 Pu\n0.491046 0.953430 0.250000 Pu\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.304039 0.197007 0.047404 O\n0.695961 0.802993 0.952596 O\n0.804039 0.302993 0.952596 O\n0.695961 0.802993 0.547404 O\n0.195961 0.697007 0.047404 O\n0.304039 0.197007 0.452596 O\n0.195961 0.697007 0.452596 O\n0.804039 0.302993 0.547404 O\n0.594521 0.533170 0.250000 O\n0.405479 0.466830 0.750000 O\n0.094521 0.966830 0.750000 O\n0.905479 0.033170 0.250000 O\n",
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{
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{
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{
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"structure_string": "Hf1 Mg30 Bi1 O32\n1.0\n8.743761 0.000000 0.000000\n0.000000 8.743761 0.000000\n0.000000 0.000000 8.653755\nHf Mg Bi O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244212 0.244212 0.000000 Mg\n0.755788 0.244212 0.000000 Mg\n0.244212 0.755788 0.000000 Mg\n0.755788 0.755788 0.000000 Mg\n0.248875 0.248875 0.500000 Mg\n0.751125 0.248875 0.500000 Mg\n0.248875 0.751125 0.500000 Mg\n0.751125 0.751125 0.500000 Mg\n0.251794 0.000000 0.253238 Mg\n0.748206 0.000000 0.253238 Mg\n0.242792 0.500000 0.256820 Mg\n0.757208 0.500000 0.256820 Mg\n0.251794 0.000000 0.746762 Mg\n0.748206 0.000000 0.746762 Mg\n0.242792 0.500000 0.743180 Mg\n0.757208 0.500000 0.743180 Mg\n0.000000 0.251794 0.253238 Mg\n0.500000 0.242792 0.256820 Mg\n0.000000 0.748206 0.253238 Mg\n0.500000 0.757208 0.256820 Mg\n0.000000 0.251794 0.746762 Mg\n0.500000 0.242792 0.743180 Mg\n0.000000 0.748206 0.746762 Mg\n0.500000 0.757208 0.743180 Mg\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.280061 O\n0.500000 0.000000 0.257002 O\n0.000000 0.500000 0.257002 O\n0.500000 0.500000 0.244526 O\n0.000000 0.000000 0.719939 O\n0.500000 0.000000 0.742998 O\n0.000000 0.500000 0.742998 O\n0.500000 0.500000 0.755474 O\n0.252620 0.252620 0.250632 O\n0.747380 0.252620 0.250632 O\n0.252620 0.747380 0.250632 O\n0.747380 0.747380 0.250632 O\n0.252620 0.252620 0.749368 O\n0.747380 0.252620 0.749368 O\n0.252620 0.747380 0.749368 O\n0.747380 0.747380 0.749368 O\n0.286858 0.000000 0.000000 O\n0.713142 0.000000 0.000000 O\n0.260739 0.500000 0.000000 O\n0.739261 0.500000 0.000000 O\n0.256318 0.000000 0.500000 O\n0.743682 0.000000 0.500000 O\n0.254083 0.500000 0.500000 O\n0.745917 0.500000 0.500000 O\n0.000000 0.286858 0.000000 O\n0.500000 0.260739 0.000000 O\n0.000000 0.713142 0.000000 O\n0.500000 0.739261 0.000000 O\n0.000000 0.256318 0.500000 O\n0.500000 0.254083 0.500000 O\n0.000000 0.743682 0.500000 O\n0.500000 0.745917 0.500000 O\n",
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{
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"structure_string": "Li2 Ni5 O10\n1.0\n4.957587 0.000000 0.000000\n2.438937 5.350292 0.000000\n2.371315 1.717387 6.808572\nLi Ni O\n2 5 10\ndirect\n0.256077 0.554504 0.277648 Li\n0.743923 0.445496 0.722352 Li\n0.000000 0.000000 0.000000 Ni\n0.397167 0.004313 0.199126 Ni\n0.199288 0.995554 0.601738 Ni\n0.800712 0.004446 0.398262 Ni\n0.602833 0.995687 0.800874 Ni\n0.195901 0.808698 0.438151 O\n0.835843 0.804901 0.237769 O\n0.394360 0.812991 0.045089 O\n0.393225 0.185854 0.365950 O\n0.037584 0.802208 0.834296 O\n0.962416 0.197792 0.165704 O\n0.606775 0.814146 0.634050 O\n0.605640 0.187009 0.954911 O\n0.164157 0.195099 0.762231 O\n0.804099 0.191302 0.561849 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-Ni-O",
"density": 4.297154571872786,
"density_atomic": 0.09413368447586723,
"volume": 180.59422718504382,
"volume_molar": 6.397434450304425,
"formula_full": "Li2 Ni5 O10",
"formula_reduced": "Li2(NiO2)5",
"formula_anonymous": "A2B5C10",
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"energy_uncorrected": -81.05327389,
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"updated_at": "2021-11-28T01:36:09.414000Z",
"spacegroup": 2
},
{
"id": "mp-559694",
"created_at": "2022-09-04T14:43:58.556143Z",
"structure_string": "Ga1 Mo4 S8\n1.0\n5.963695 -3.493571 0.000000\n5.963695 3.493571 0.000000\n3.917138 0.000000 5.694447\nGa Mo S\n1 4 8\ndirect\n0.000706 0.000706 0.000706 Ga\n0.189767 0.603477 0.603477 Mo\n0.598063 0.598063 0.598063 Mo\n0.603477 0.603477 0.189767 Mo\n0.603477 0.189767 0.603477 Mo\n0.367633 0.367633 0.367633 S\n0.862004 0.407048 0.862004 S\n0.863311 0.863311 0.863311 S\n0.862004 0.862004 0.407048 S\n0.362769 0.362769 0.901271 S\n0.407048 0.862004 0.862004 S\n0.901271 0.362769 0.362769 S\n0.362769 0.901271 0.362769 S\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ga-Mo-S",
"density": 4.968699501961687,
"density_atomic": 0.05478690955796573,
"volume": 237.28295873753783,
"volume_molar": 10.99193367282096,
"formula_full": "Ga1 Mo4 S8",
"formula_reduced": "Ga(MoS2)4",
"formula_anonymous": "AB4C8",
"energy": -93.50644651,
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"updated_at": "2021-11-28T01:36:12.019000Z",
"spacegroup": 160
},
{
"id": "mp-1218782",
"created_at": "2022-09-04T14:44:06.399314Z",
"structure_string": "Sr8 La8 Mn4 Zn4 O32\n1.0\n-5.514224 -5.552157 0.000001\n5.514228 -5.552161 -0.000008\n-0.000010 0.000008 12.555585\nSr La Mn Zn O\n8 8 4 4 32\ndirect\n0.250004 0.749994 0.855874 Sr\n0.999998 0.000003 0.355869 Sr\n0.750004 0.249994 0.855869 Sr\n0.499993 0.500006 0.355872 Sr\n0.999997 0.500003 0.642830 Sr\n0.750006 0.750001 0.142829 Sr\n0.499995 0.000002 0.642830 Sr\n0.250000 0.249995 0.142830 Sr\n0.499994 0.500005 0.636963 La\n0.250001 0.749997 0.136964 La\n0.999999 0.000002 0.636962 La\n0.750005 0.249993 0.136963 La\n0.250005 0.249994 0.861354 La\n0.999999 0.500009 0.361353 La\n0.750003 0.749997 0.861354 La\n0.499994 0.000002 0.361354 La\n0.999992 0.000008 0.002284 Mn\n0.750012 0.249991 0.502288 Mn\n0.250006 0.749993 0.502280 Mn\n0.499996 0.500007 0.002277 Mn\n0.999994 0.500005 0.997150 Zn\n0.750005 0.749995 0.497150 Zn\n0.499995 0.000005 0.997150 Zn\n0.250004 0.249996 0.497150 Zn\n0.249998 0.250004 0.678948 O\n0.000002 0.499998 0.178950 O\n0.749997 0.750001 0.678950 O\n0.500003 0.999998 0.178951 O\n0.000002 0.499998 0.832259 O\n0.749998 0.750003 0.332259 O\n0.500003 0.999997 0.832260 O\n0.249998 0.250003 0.332261 O\n0.250001 0.750000 0.657945 O\n0.999999 0.000000 0.157927 O\n0.749998 0.250002 0.657942 O\n0.500000 0.499999 0.157948 O\n0.500002 0.499999 0.830465 O\n0.249999 0.750001 0.330469 O\n0.000000 0.999999 0.830477 O\n0.749997 0.250002 0.330468 O\n0.990819 0.247491 0.500982 O\n0.740833 0.497499 0.000982 O\n0.490818 0.747489 0.500983 O\n0.240810 0.997498 0.000982 O\n0.509171 0.252503 0.500982 O\n0.259178 0.502510 0.000983 O\n0.009173 0.752501 0.500983 O\n0.759200 0.002509 0.000982 O\n0.252511 0.509182 0.500984 O\n0.002500 0.759189 0.000981 O\n0.752509 0.009185 0.500982 O\n0.502502 0.259166 0.000982 O\n0.247499 0.990829 0.500982 O\n0.997491 0.240801 0.000982 O\n0.747497 0.490826 0.500982 O\n0.497489 0.740823 0.000983 O\n",
"nsites": 56,
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"elements": [
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"La",
"Mn",
"Zn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Zn",
"density": 6.0597851432034,
"density_atomic": 0.07284078582610452,
"volume": 768.8000529496051,
"volume_molar": 8.267539527067814,
"formula_full": "Sr8 La8 Mn4 Zn4 O32",
"formula_reduced": "Sr2La2MnZnO8",
"formula_anonymous": "ABC2D2E8",
"energy": -418.60333477,
"energy_per_atom": -7.4750595494642855,
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"updated_at": "2021-11-28T01:36:37.243000Z",
"spacegroup": 38
}
]
}