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{
"id": "mp-1079443",
"created_at": "2022-09-04T14:43:17.327820Z",
"structure_string": "Mn4 Te4\n1.0\n3.921046 0.000000 0.000000\n0.000000 6.895619 0.000000\n0.000000 0.000000 7.521013\nMn Te\n4 4\ndirect\n0.250000 0.904583 0.730926 Mn\n0.250000 0.595417 0.230926 Mn\n0.750000 0.095417 0.269074 Mn\n0.750000 0.404583 0.769074 Mn\n0.250000 0.249040 0.542795 Te\n0.250000 0.250960 0.042795 Te\n0.750000 0.750960 0.457205 Te\n0.750000 0.749040 0.957205 Te\n",
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{
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"formula_full": "Sr4 Zn2 Ge4 O14",
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"updated_at": "2021-11-28T01:36:08.225000Z",
"spacegroup": 113
},
{
"id": "mp-864644",
"created_at": "2022-09-04T14:43:17.371824Z",
"structure_string": "Ac1 Cd1 Hg2\n1.0\n0.000000 3.822967 3.822967\n3.822967 0.000000 3.822967\n3.822967 3.822967 0.000000\nAc Cd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"volume": 111.7459117238374,
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"formula_full": "Ac1 Cd1 Hg2",
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"spacegroup": 225
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{
"id": "mp-649878",
"created_at": "2022-09-04T14:43:17.353852Z",
"structure_string": "Sn2 S32 I8\n1.0\n0.000000 11.490164 11.896911\n7.463477 0.000000 11.896911\n7.463477 11.490164 0.000000\nSn S I\n2 32 8\ndirect\n0.997819 0.002181 0.002181 Sn\n0.247819 0.252181 0.252181 Sn\n0.817763 0.173230 0.534074 S\n0.610090 0.201270 0.515999 S\n0.438811 0.738048 0.440875 S\n0.681777 0.651481 0.793671 S\n0.304338 0.712755 0.518782 S\n0.544010 0.857646 0.575245 S\n0.752805 0.213855 0.418239 S\n0.731218 0.785876 0.945662 S\n0.672641 0.515999 0.201270 S\n0.023099 0.575245 0.857646 S\n0.809125 0.867734 0.811189 S\n0.849554 0.664622 0.006504 S\n0.873072 0.793671 0.651481 S\n0.474932 0.534074 0.173230 S\n0.598519 0.568223 0.376928 S\n0.715926 0.775068 0.432237 S\n0.511952 0.811189 0.867734 S\n0.456329 0.376928 0.568223 S\n0.382266 0.440875 0.738048 S\n0.537245 0.945662 0.785876 S\n0.243496 0.770681 0.400446 S\n0.831761 0.634900 0.497195 S\n0.036145 0.497195 0.634900 S\n0.674755 0.226901 0.705990 S\n0.392354 0.705990 0.226901 S\n0.464124 0.518782 0.712755 S\n0.076770 0.432237 0.775068 S\n0.479319 0.006504 0.664622 S\n0.734001 0.577359 0.639910 S\n0.615100 0.418239 0.213855 S\n0.048730 0.639910 0.577359 S\n0.585378 0.400446 0.770681 S\n0.190282 0.799447 0.005950 I\n0.241781 0.450784 0.245339 I\n0.004321 0.005950 0.799447 I\n0.799216 0.008219 0.187904 I\n0.450553 0.059718 0.245679 I\n0.244050 0.245679 0.059718 I\n0.062096 0.245339 0.450784 I\n0.004661 0.187904 0.008219 I\n",
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"volume": 2040.476674698681,
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"formula_full": "Sn2 S32 I8",
"formula_reduced": "Sn(S4I)4",
"formula_anonymous": "AB4C16",
"energy": -173.14698819,
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"updated_at": "2021-11-28T01:36:11.206000Z",
"spacegroup": 43
},
{
"id": "mp-1048836",
"created_at": "2022-09-04T14:43:17.360136Z",
"structure_string": "Ca2 Ho2 Sn4 O12\n1.0\n5.603322 0.000000 0.000000\n0.000000 5.889850 0.000000\n0.000000 0.000000 8.172043\nCa Ho Sn O\n2 2 4 12\ndirect\n0.490991 0.202157 0.000000 Ca\n0.990991 0.797843 0.500000 Ca\n0.027279 0.680822 0.000000 Ho\n0.527279 0.319178 0.500000 Ho\n0.002474 0.244349 0.749903 Sn\n0.002474 0.244349 0.250097 Sn\n0.502474 0.755651 0.249903 Sn\n0.502474 0.755651 0.750097 Sn\n0.144377 0.195852 0.500000 O\n0.178470 0.931605 0.815948 O\n0.178470 0.931605 0.184052 O\n0.295739 0.458482 0.818849 O\n0.295739 0.458482 0.181151 O\n0.384375 0.686384 0.500000 O\n0.644377 0.804148 0.000000 O\n0.678470 0.068395 0.315948 O\n0.678470 0.068395 0.684052 O\n0.795739 0.541518 0.681151 O\n0.795739 0.541518 0.318849 O\n0.884375 0.313616 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ho-O-Sn",
"density": 6.630154153422393,
"density_atomic": 0.07415655355906849,
"volume": 269.699696656874,
"volume_molar": 8.120847680984982,
"formula_full": "Ca2 Ho2 Sn4 O12",
"formula_reduced": "CaHo(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -142.83753534,
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"updated_at": "2021-11-28T01:36:11.310000Z",
"spacegroup": 31
},
{
"id": "mp-1186188",
"created_at": "2022-09-04T14:43:17.361753Z",
"structure_string": "Na1 Tl1 Hg2\n1.0\n0.000000 3.798925 3.798925\n3.798925 0.000000 3.798925\n3.798925 3.798925 0.000000\nNa Tl Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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],
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"density": 9.518727506151427,
"density_atomic": 0.03647941261895372,
"volume": 109.65088834576542,
"volume_molar": 16.508327101931073,
"formula_full": "Na1 Tl1 Hg2",
"formula_reduced": "NaTlHg2",
"formula_anonymous": "ABC2",
"energy": -4.964833,
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"updated_at": "2021-11-28T01:36:01.402000Z",
"spacegroup": 225
},
{
"id": "mp-1113733",
"created_at": "2022-09-04T14:43:17.365113Z",
"structure_string": "Rb2 Li1 In1 F6\n1.0\n0.000000 4.284552 4.284552\n4.284552 0.000000 4.284552\n4.284552 4.284552 0.000000\nRb Li In 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 In\n0.247153 0.247153 0.752847 F\n0.247153 0.752847 0.752847 F\n0.752847 0.752847 0.247153 F\n0.247153 0.752847 0.247153 F\n0.752847 0.247153 0.752847 F\n0.752847 0.247153 0.247153 F\n",
"nsites": 10,
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"elements": [
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"In",
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],
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"density_atomic": 0.06357022522836894,
"volume": 157.30634843712,
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"formula_full": "Rb2 Li1 In1 F6",
"formula_reduced": "Rb2LiInF6",
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"energy": -48.25176061,
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{
"id": "mp-864978",
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"structure_string": "Mg2 Ag1 Au1\n1.0\n0.000000 3.315180 3.315180\n3.315180 0.000000 3.315180\n3.315180 3.315180 0.000000\nMg Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
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{
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"created_at": "2022-09-04T14:43:17.394361Z",
"structure_string": "K2 Fe1 Co1 C6 N6\n1.0\n0.000000 5.039028 5.039028\n5.039028 0.000000 5.039028\n5.039028 5.039028 0.000000\nK Fe Co C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.813184 0.186816 0.813184 C\n0.186816 0.813184 0.186816 C\n0.813184 0.813184 0.186816 C\n0.186816 0.813184 0.813184 C\n0.186816 0.186816 0.813184 C\n0.813184 0.186816 0.186816 C\n0.303933 0.696067 0.696067 N\n0.696067 0.696067 0.303933 N\n0.303933 0.696067 0.303933 N\n0.696067 0.303933 0.696067 N\n0.303933 0.303933 0.696067 N\n0.696067 0.303933 0.303933 N\n",
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"volume": 255.9000144372315,
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"formula_full": "K2 Fe1 Co1 C6 N6",
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{
"id": "mp-1236344",
"created_at": "2022-09-04T14:43:17.398632Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O10\n1.0\n0.005842 -0.011702 5.676746\n-0.000216 5.733338 -0.014516\n-8.243960 2.861157 2.822673\nSr Li Mn Ga O\n4 1 2 2 10\ndirect\n0.091361 0.627599 0.802028 Sr\n0.904991 0.371511 0.215944 Sr\n0.605079 0.070148 0.801845 Sr\n0.379376 0.911106 0.215882 Sr\n0.959589 0.456582 0.581574 Li\n0.495068 0.488861 0.015867 Mn\n0.991889 0.997488 0.011367 Mn\n0.646340 0.702083 0.497239 Ga\n0.359319 0.304287 0.492337 Ga\n0.245375 0.245658 0.994221 O\n0.238261 0.754529 0.007096 O\n0.760664 0.245158 0.993289 O\n0.749443 0.750944 0.014348 O\n0.696320 0.667189 0.692161 O\n0.360504 0.315760 0.289859 O\n0.111482 0.138736 0.682131 O\n0.850184 0.896909 0.298730 O\n0.306206 0.645797 0.504394 O\n0.689025 0.350129 0.503973 O\n",
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"formula_full": "Sr4 Li1 Mn2 Ga2 O10",
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{
"id": "mp-1280525",
"created_at": "2022-09-04T14:43:17.404259Z",
"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n-2.957212 5.083952 -0.054058\n0.054416 -3.407819 4.793398\n9.041356 5.178153 0.152187\nLi Ni Sn O\n4 6 2 16\ndirect\n0.055590 0.108740 0.179594 Li\n0.570801 0.123978 0.679650 Li\n0.429392 0.876102 0.320356 Li\n0.944220 0.891202 0.820383 Li\n0.499840 0.500056 0.999977 Ni\n0.000222 0.000163 0.500015 Ni\n0.499611 0.000010 0.000059 Ni\n0.500335 0.499991 0.500065 Ni\n0.999888 0.499724 0.999905 Ni\n0.000026 0.500045 0.500008 Ni\n0.259012 0.509111 0.749963 Sn\n0.741073 0.491042 0.249998 Sn\n0.147440 0.249169 0.396403 O\n0.647112 0.249085 0.896344 O\n0.352477 0.750696 0.103642 O\n0.853016 0.750932 0.603688 O\n0.365186 0.711365 0.601532 O\n0.847710 0.705431 0.109421 O\n0.386619 0.283010 0.619133 O\n0.835734 0.232251 0.119080 O\n0.904022 0.261836 0.609539 O\n0.390115 0.236722 0.101587 O\n0.609604 0.763456 0.898466 O\n0.096171 0.738295 0.390435 O\n0.163845 0.767545 0.880883 O\n0.613596 0.716950 0.380988 O\n0.152059 0.294400 0.890400 O\n0.635282 0.288692 0.398490 O\n",
"nsites": 28,
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"formula_full": "Li4 Ni6 Sn2 O16",
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"energy": -170.5253037,
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"energy_uncorrected": -144.2873037,
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"is_magnetic": true,
"total_magnetization": 6e-06,
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"updated_at": "2021-11-28T01:36:11.444000Z",
"spacegroup": 15
},
{
"id": "mp-1402840",
"created_at": "2022-09-04T14:43:17.516507Z",
"structure_string": "W2 F8\n1.0\n5.201433 0.000000 0.000000\n-0.042631 5.642362 0.000000\n-2.303343 -1.805838 5.617438\nW F\n2 8\ndirect\n0.998402 0.495904 0.998964 W\n0.502046 0.998513 0.002855 W\n0.155307 0.164621 0.861071 F\n0.331543 0.506345 0.268602 F\n0.844286 0.828746 0.141589 F\n0.779884 0.334400 0.146232 F\n0.677022 0.502620 0.726158 F\n0.595246 0.008974 0.736718 F\n0.228000 0.662170 0.861227 F\n0.403617 0.002877 0.269114 F\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "F-W",
"density": 5.234222531482871,
"density_atomic": 0.06065655733484541,
"volume": 164.86263710610055,
"volume_molar": 9.928260067177364,
"formula_full": "W2 F8",
"formula_reduced": "WF4",
"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:36:03.125000Z",
"spacegroup": 1
}
]
}