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{
"id": "mp-556005",
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"structure_string": "Zn8 S8\n1.0\n1.926100 -3.336104 0.000000\n1.926100 3.336104 0.000000\n0.000000 0.000000 25.217226\nZn S\n8 8\ndirect\n0.333333 0.666667 0.125037 Zn\n0.000000 0.000000 0.000051 Zn\n0.666667 0.333333 0.625029 Zn\n0.666667 0.333333 0.875044 Zn\n0.000000 0.000000 0.750044 Zn\n0.333333 0.666667 0.375052 Zn\n0.000000 0.000000 0.500036 Zn\n0.666667 0.333333 0.250029 Zn\n0.666667 0.333333 0.343802 S\n0.666667 0.333333 0.968797 S\n0.333333 0.666667 0.218728 S\n0.000000 0.000000 0.593721 S\n0.000000 0.000000 0.093755 S\n0.000000 0.000000 0.843752 S\n0.333333 0.666667 0.468758 S\n0.666667 0.333333 0.718764 S\n",
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{
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"structure_string": "Tm4 Ni4 O12\n1.0\n5.171082 0.000000 0.000000\n0.000000 5.542109 0.000000\n0.000000 0.000000 7.413843\nTm Ni O\n4 4 12\ndirect\n0.521583 0.578022 0.750000 Tm\n0.021583 0.921978 0.250000 Tm\n0.478417 0.421978 0.250000 Tm\n0.978417 0.078022 0.750000 Tm\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.388016 0.962744 0.750000 O\n0.888016 0.537256 0.250000 O\n0.611984 0.037256 0.250000 O\n0.111984 0.462744 0.750000 O\n0.803657 0.812129 0.946834 O\n0.303657 0.687871 0.446834 O\n0.196343 0.187871 0.053166 O\n0.696343 0.312129 0.553166 O\n0.303657 0.687871 0.053166 O\n0.803657 0.812129 0.553166 O\n0.696343 0.312129 0.946834 O\n0.196343 0.187871 0.446834 O\n",
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},
{
"id": "mp-1207801",
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"structure_string": "Zn8 P4 H6 O20\n1.0\n0.000000 -4.907829 0.000000\n-8.430495 0.000000 4.932580\n-0.116185 0.000000 -12.039669\nZn P H O\n8 4 6 20\ndirect\n0.488511 0.000000 0.750000 Zn\n0.511489 0.000000 0.250000 Zn\n0.835044 0.720349 0.509827 Zn\n0.164956 0.279651 0.490173 Zn\n0.835044 0.279651 0.990173 Zn\n0.164956 0.720349 0.009827 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.979798 0.756977 0.773359 P\n0.020202 0.243023 0.226641 P\n0.979798 0.243023 0.726641 P\n0.020202 0.756977 0.273359 P\n0.704013 0.339864 0.380166 H\n0.295987 0.660136 0.619834 H\n0.704013 0.660136 0.119834 H\n0.295987 0.339864 0.880166 H\n0.023818 0.500000 0.750000 H\n0.976182 0.500000 0.250000 H\n0.032713 0.639797 0.827879 O\n0.967287 0.360203 0.172121 O\n0.032713 0.360203 0.672121 O\n0.967287 0.639797 0.327879 O\n0.094873 0.653464 0.622712 O\n0.905127 0.346536 0.377288 O\n0.094873 0.346536 0.877288 O\n0.905127 0.653464 0.122712 O\n0.679898 0.773392 0.756370 O\n0.320102 0.226608 0.243630 O\n0.679898 0.226608 0.743630 O\n0.320102 0.773392 0.256370 O\n0.852514 0.905017 0.345667 O\n0.147486 0.094983 0.654333 O\n0.852514 0.094983 0.154333 O\n0.147486 0.905017 0.845667 O\n0.544682 0.865847 0.569283 O\n0.455318 0.134153 0.430717 O\n0.544682 0.134153 0.930717 O\n0.455318 0.865847 0.069283 O\n",
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"formula_full": "Zn8 P4 H6 O20",
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"spacegroup": 13
},
{
"id": "mp-1184314",
"created_at": "2022-09-04T14:41:50.205518Z",
"structure_string": "Ga6 Rh2\n1.0\n2.706299 -4.687448 0.000000\n2.706299 4.687448 0.000000\n0.000000 0.000000 4.938133\nGa Rh\n6 2\ndirect\n0.170556 0.341112 0.250000 Ga\n0.658888 0.829444 0.250000 Ga\n0.170556 0.829444 0.250000 Ga\n0.829444 0.658888 0.750000 Ga\n0.341112 0.170556 0.750000 Ga\n0.829444 0.170556 0.750000 Ga\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
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"formula_full": "Ga6 Rh2",
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"updated_at": "2021-11-28T01:35:27.021000Z",
"spacegroup": 194
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{
"id": "mp-557923",
"created_at": "2022-09-04T14:41:50.206780Z",
"structure_string": "Na8 Mo4 Se4 O24\n1.0\n8.483095 0.000000 0.000000\n0.000000 8.483095 0.000000\n0.000000 0.000000 8.483095\nNa Mo Se O\n8 4 4 24\ndirect\n0.751687 0.248313 0.748313 Na\n0.466552 0.466552 0.466552 Na\n0.533448 0.966552 0.033448 Na\n0.251687 0.251687 0.251687 Na\n0.748313 0.751687 0.248313 Na\n0.033448 0.533448 0.966552 Na\n0.966552 0.033448 0.533448 Na\n0.248313 0.748313 0.751687 Na\n0.991858 0.508142 0.491858 Mo\n0.008142 0.008142 0.008142 Mo\n0.491858 0.991858 0.508142 Mo\n0.508142 0.491858 0.991858 Mo\n0.326926 0.173074 0.826926 Se\n0.826926 0.326926 0.173074 Se\n0.673074 0.673074 0.673074 Se\n0.173074 0.826926 0.326926 Se\n0.401208 0.995867 0.755539 O\n0.495867 0.744461 0.598792 O\n0.689933 0.014977 0.576278 O\n0.004133 0.255539 0.098792 O\n0.189933 0.485023 0.423722 O\n0.755539 0.401208 0.995867 O\n0.076278 0.810067 0.985023 O\n0.014977 0.576278 0.689933 O\n0.310067 0.514977 0.923722 O\n0.995867 0.755539 0.401208 O\n0.901208 0.504133 0.244461 O\n0.923722 0.310067 0.514977 O\n0.514977 0.923722 0.310067 O\n0.244461 0.901208 0.504133 O\n0.098792 0.004133 0.255539 O\n0.423722 0.189933 0.485023 O\n0.255539 0.098792 0.004133 O\n0.985023 0.076278 0.810067 O\n0.598792 0.495867 0.744461 O\n0.810067 0.985023 0.076278 O\n0.744461 0.598792 0.495867 O\n0.485023 0.423722 0.189933 O\n0.576278 0.689933 0.014977 O\n0.504133 0.244461 0.901208 O\n",
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],
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"density_atomic": 0.06552348671713815,
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"volume_molar": 9.19081242730153,
"formula_full": "Na8 Mo4 Se4 O24",
"formula_reduced": "Na2MoSeO6",
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"energy": -262.6799934,
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{
"id": "mp-1235035",
"created_at": "2022-09-04T14:41:50.207990Z",
"structure_string": "Rb2 Li1 Pu1 Cl4 O2\n1.0\n0.104445 0.000000 6.004445\n-6.026145 3.752688 0.410144\n-6.026145 -3.752688 0.410144\nRb Li Pu Cl O\n2 1 1 4 2\ndirect\n0.776013 0.844965 0.844965 Rb\n0.223987 0.155035 0.155035 Rb\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Pu\n0.738624 0.861909 0.357071 Cl\n0.738624 0.357071 0.861909 Cl\n0.261376 0.138091 0.642929 Cl\n0.261376 0.642929 0.138091 Cl\n0.739465 0.399832 0.399832 O\n0.260535 0.600168 0.600168 O\n",
"nsites": 10,
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"density": 3.6380507726258218,
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{
"id": "mp-1211014",
"created_at": "2022-09-04T14:41:50.209497Z",
"structure_string": "La12 Os4 I12\n1.0\n-6.342469 6.342469 6.342469\n6.342469 -6.342469 6.342469\n6.342469 6.342469 -6.342469\nLa Os I\n12 4 12\ndirect\n0.456151 0.478076 0.228076 La\n0.750000 0.228076 0.271924 La\n0.750000 0.021924 0.478076 La\n0.228076 0.456151 0.478076 La\n0.271924 0.750000 0.228076 La\n0.043849 0.271924 0.021924 La\n0.021924 0.043849 0.271924 La\n0.478076 0.750000 0.021924 La\n0.478076 0.228076 0.456151 La\n0.021924 0.478076 0.750000 La\n0.271924 0.021924 0.043849 La\n0.228076 0.271924 0.750000 La\n0.250000 0.250000 0.250000 Os\n0.500000 0.000000 0.250000 Os\n0.000000 0.250000 0.500000 Os\n0.250000 0.500000 0.000000 Os\n0.250000 0.759370 0.740630 I\n0.518740 0.509370 0.759370 I\n0.981260 0.740630 0.990630 I\n0.740630 0.250000 0.759370 I\n0.990630 0.981260 0.740630 I\n0.250000 0.990630 0.509370 I\n0.759370 0.518740 0.509370 I\n0.509370 0.250000 0.990630 I\n0.759370 0.740630 0.250000 I\n0.740630 0.990630 0.981260 I\n0.990630 0.509370 0.250000 I\n0.509370 0.759370 0.518740 I\n",
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"volume": 1020.5517950777167,
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{
"id": "mp-26765",
"created_at": "2022-09-04T14:41:50.212889Z",
"structure_string": "Li2 V12 P14 O48\n1.0\n26.852384 0.000000 0.000000\n0.000000 5.393302 0.000000\n0.000000 1.989975 6.343695\nLi V P O\n2 12 14 48\ndirect\n0.750000 0.375855 0.960234 Li\n0.250000 0.624145 0.039766 Li\n0.454674 0.322578 0.188861 V\n0.045326 0.322578 0.188861 V\n0.316504 0.386367 0.775153 V\n0.183496 0.386367 0.775153 V\n0.902453 0.291404 0.586665 V\n0.597547 0.291404 0.586665 V\n0.402453 0.708596 0.413335 V\n0.097547 0.708596 0.413335 V\n0.816504 0.613633 0.224847 V\n0.683496 0.613633 0.224847 V\n0.954674 0.677422 0.811139 V\n0.545326 0.677422 0.811139 V\n0.332237 0.260781 0.308049 P\n0.167763 0.260781 0.308049 P\n0.891077 0.175288 0.115466 P\n0.608923 0.175288 0.115466 P\n0.750000 0.025496 0.407873 P\n0.476092 0.212611 0.704147 P\n0.023908 0.212611 0.704147 P\n0.976092 0.787389 0.295853 P\n0.523908 0.787389 0.295853 P\n0.250000 0.974504 0.592127 P\n0.391077 0.824712 0.884534 P\n0.108923 0.824712 0.884534 P\n0.832237 0.739219 0.691951 P\n0.667763 0.739219 0.691951 P\n0.335350 0.443260 0.446494 O\n0.164650 0.443260 0.446494 O\n0.450473 0.369652 0.498831 O\n0.049527 0.369652 0.498831 O\n0.878616 0.342760 0.260838 O\n0.621384 0.342760 0.260838 O\n0.305146 0.387895 0.100944 O\n0.194854 0.387895 0.100944 O\n0.750000 0.312809 0.277669 O\n0.479520 0.367312 0.863793 O\n0.020480 0.367312 0.863793 O\n0.904922 0.348073 0.892954 O\n0.595078 0.348073 0.892954 O\n0.380224 0.118434 0.287718 O\n0.119776 0.118434 0.287718 O\n0.296658 0.014844 0.441199 O\n0.203342 0.014844 0.441199 O\n0.943486 0.043127 0.201726 O\n0.556514 0.043127 0.201726 O\n0.250000 0.162711 0.723194 O\n0.474178 0.909936 0.331519 O\n0.025822 0.909936 0.331519 O\n0.852099 0.974613 0.117711 O\n0.647901 0.974613 0.117711 O\n0.352099 0.025387 0.882289 O\n0.147901 0.025387 0.882289 O\n0.974178 0.090064 0.668481 O\n0.525822 0.090064 0.668481 O\n0.750000 0.837289 0.276806 O\n0.443486 0.956873 0.798274 O\n0.056514 0.956873 0.798274 O\n0.796658 0.985156 0.558801 O\n0.703342 0.985156 0.558801 O\n0.880224 0.881566 0.712282 O\n0.619776 0.881566 0.712282 O\n0.404922 0.651927 0.107046 O\n0.095078 0.651927 0.107046 O\n0.979520 0.632688 0.136207 O\n0.520480 0.632688 0.136207 O\n0.250000 0.687191 0.722331 O\n0.805146 0.612105 0.899056 O\n0.694854 0.612105 0.899056 O\n0.378616 0.657240 0.739162 O\n0.121384 0.657240 0.739162 O\n0.950473 0.630348 0.501169 O\n0.549527 0.630348 0.501169 O\n0.835350 0.556740 0.553506 O\n0.664650 0.556740 0.553506 O\n",
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"formula_full": "Li2 V12 P14 O48",
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{
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