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{
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"results": [
{
"id": "mp-569112",
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"structure_string": "Li6 Ca2 Mn2 N6\n1.0\n6.426277 -2.876441 0.000000\n6.426277 2.876441 0.000000\n5.138765 0.000000 4.812904\nLi Ca Mn N\n6 2 2 6\ndirect\n0.478720 0.894674 0.239972 Li\n0.894674 0.239972 0.478720 Li\n0.760028 0.521280 0.105326 Li\n0.521280 0.105326 0.760028 Li\n0.105326 0.760028 0.521280 Li\n0.239972 0.478720 0.894674 Li\n0.337402 0.337402 0.337402 Ca\n0.662598 0.662598 0.662598 Ca\n0.934965 0.934965 0.934965 Mn\n0.065035 0.065035 0.065035 Mn\n0.215978 0.908248 0.616820 N\n0.616820 0.215978 0.908248 N\n0.784022 0.091752 0.383180 N\n0.091752 0.383180 0.784022 N\n0.383180 0.784022 0.091752 N\n0.908248 0.616820 0.215978 N\n",
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{
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],
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"volume": 311.3797568217379,
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"formula_full": "Mg4 Fe4 Si4 O16",
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},
{
"id": "mp-573180",
"created_at": "2022-09-04T14:46:03.221802Z",
"structure_string": "La1 Co1 O3\n1.0\n3.816817 0.000000 0.000000\n0.000000 3.816817 0.000000\n0.000000 0.000000 3.816817\nLa Co O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 55.60374124701541,
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"formula_full": "La1 Co1 O3",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -39.5301938,
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"spacegroup": 221
},
{
"id": "mp-766168",
"created_at": "2022-09-04T14:44:22.221069Z",
"structure_string": "Ti8 Sn2 O20\n1.0\n4.698932 0.000000 0.000000\n-0.002600 5.583827 0.000000\n-0.003152 -2.614394 12.715487\nTi Sn O\n8 2 20\ndirect\n0.501685 0.090308 0.903387 Ti\n0.500000 0.500000 0.500000 Ti\n0.498315 0.909692 0.096613 Ti\n0.995239 0.799257 0.700123 Ti\n0.000000 0.000000 0.500000 Ti\n0.004761 0.200743 0.299877 Ti\n0.982422 0.403002 0.098282 Ti\n0.017578 0.596998 0.901718 Ti\n0.498569 0.699898 0.298608 Sn\n0.501431 0.300102 0.701392 Sn\n0.817502 0.546959 0.763170 O\n0.802044 0.749789 0.563048 O\n0.818113 0.943997 0.360654 O\n0.801657 0.147862 0.160233 O\n0.806233 0.344343 0.961087 O\n0.698894 0.033429 0.766319 O\n0.699842 0.245113 0.555205 O\n0.698737 0.644925 0.153281 O\n0.694236 0.846018 0.961798 O\n0.699762 0.434754 0.364494 O\n0.301263 0.355075 0.846719 O\n0.301106 0.966571 0.233681 O\n0.300238 0.565246 0.635506 O\n0.300158 0.754887 0.444795 O\n0.305764 0.153982 0.038202 O\n0.197956 0.250211 0.436952 O\n0.198343 0.852138 0.839767 O\n0.193767 0.655657 0.038913 O\n0.181887 0.056003 0.639346 O\n0.182498 0.453041 0.236830 O\n",
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"formula_full": "Ti8 Sn2 O20",
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"updated_at": "2021-11-28T01:36:36.703000Z",
"spacegroup": 2
},
{
"id": "mp-752995",
"created_at": "2022-09-04T14:46:29.608561Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.024749 0.000000 0.000000\n0.000000 4.720824 0.000000\n0.000000 0.000000 14.018853\nFe O F\n6 6 6\ndirect\n0.500000 0.786480 0.995544 Fe\n0.500000 0.643229 0.333765 Fe\n0.500000 0.782036 0.667990 Fe\n0.000000 0.217964 0.167990 Fe\n0.000000 0.213520 0.495544 Fe\n0.000000 0.356771 0.833765 Fe\n0.000000 0.485813 0.269769 O\n0.000000 0.600730 0.931224 O\n0.500000 0.514187 0.769769 O\n0.500000 0.399270 0.431224 O\n0.500000 0.049582 0.564807 O\n0.000000 0.950418 0.064807 O\n0.000000 0.571156 0.604879 F\n0.500000 0.428844 0.104879 F\n0.500000 0.991880 0.235266 F\n0.500000 0.124081 0.896153 F\n0.000000 0.875919 0.396153 F\n0.000000 0.008120 0.735266 F\n",
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"elements": [
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"volume": 200.17951521202642,
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"formula_full": "Fe6 O6 F6",
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"spacegroup": 31
},
{
"id": "mp-1222057",
"created_at": "2022-09-04T14:41:49.710945Z",
"structure_string": "Mg1 Fe4 Co1 O8\n1.0\n5.242428 -3.014795 0.000000\n5.242428 3.014795 0.000000\n3.508692 0.000000 4.925559\nMg Fe Co O\n1 4 1 8\ndirect\n0.000685 0.000685 0.000685 Mg\n0.623199 0.623199 0.623199 Fe\n0.493539 0.001492 0.001492 Fe\n0.001492 0.001492 0.493539 Fe\n0.001492 0.493539 0.001492 Fe\n0.377095 0.377095 0.377095 Co\n0.230322 0.754003 0.754003 O\n0.754003 0.754003 0.230322 O\n0.754003 0.230322 0.754003 O\n0.757094 0.757094 0.757094 O\n0.780541 0.242916 0.242916 O\n0.242916 0.242916 0.780541 O\n0.242916 0.780541 0.242916 O\n0.240704 0.240704 0.240704 O\n",
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"elements": [
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],
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"volume": 155.69540018177847,
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"spacegroup": 160
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{
"id": "mp-21540",
"created_at": "2022-09-04T14:43:53.933030Z",
"structure_string": "Li18 Ti6 F36\n1.0\n4.450258 7.332530 0.000000\n-4.450258 7.332530 0.000000\n0.000000 1.161418 10.224217\nLi Ti F\n18 6 36\ndirect\n0.705872 0.013468 0.780437 Li\n0.986532 0.294128 0.719563 Li\n0.294128 0.986532 0.219563 Li\n0.013468 0.705872 0.280437 Li\n0.058446 0.345043 0.071316 Li\n0.654957 0.941554 0.428684 Li\n0.328928 0.633226 0.026388 Li\n0.366774 0.671072 0.473612 Li\n0.671072 0.366774 0.973612 Li\n0.633226 0.328928 0.526388 Li\n0.869403 0.469801 0.451860 Li\n0.530199 0.130597 0.048140 Li\n0.130597 0.530199 0.548140 Li\n0.469801 0.869403 0.951860 Li\n0.197354 0.802646 0.750000 Li\n0.802646 0.197354 0.250000 Li\n0.941554 0.654957 0.928684 Li\n0.345043 0.058446 0.571316 Li\n0.664423 0.658688 0.207862 Ti\n0.341312 0.335577 0.292138 Ti\n0.335577 0.341312 0.792138 Ti\n0.658688 0.664423 0.707862 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.242505 0.558004 0.189220 F\n0.904275 0.247554 0.560830 F\n0.247554 0.904275 0.060830 F\n0.095725 0.752446 0.439170 F\n0.588513 0.569394 0.564879 F\n0.430606 0.411487 0.935121 F\n0.411487 0.430606 0.435121 F\n0.569394 0.588513 0.064879 F\n0.752446 0.095725 0.939170 F\n0.073817 0.070778 0.332640 F\n0.070778 0.073817 0.832640 F\n0.926183 0.929222 0.667360 F\n0.441996 0.757495 0.310780 F\n0.222904 0.270785 0.656174 F\n0.270785 0.222904 0.156174 F\n0.777096 0.729215 0.343826 F\n0.903409 0.242966 0.070777 F\n0.757034 0.096591 0.429223 F\n0.096591 0.757034 0.929223 F\n0.242966 0.903409 0.570777 F\n0.585627 0.892541 0.606949 F\n0.107458 0.414373 0.893051 F\n0.414373 0.107459 0.393051 F\n0.892541 0.585627 0.106949 F\n0.757495 0.441996 0.810780 F\n0.558004 0.242505 0.689220 F\n0.102233 0.435748 0.386987 F\n0.729215 0.777096 0.843826 F\n0.897767 0.564252 0.613013 F\n0.435748 0.102233 0.886987 F\n0.245415 0.573038 0.688036 F\n0.426962 0.754585 0.811964 F\n0.754585 0.426962 0.311964 F\n0.573038 0.245415 0.188036 F\n0.929222 0.926183 0.167360 F\n0.564252 0.897767 0.113013 F\n",
"nsites": 60,
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{
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"created_at": "2022-09-04T14:42:44.528153Z",
"structure_string": "H6 C6 N6 O6\n1.0\n3.403885 5.914108 0.000000\n-3.403885 5.914108 0.000000\n0.000000 5.321848 6.629286\nH C N O\n6 6 6 6\ndirect\n0.184484 0.455484 0.263451 H\n0.888261 0.111739 0.250000 H\n0.455484 0.184484 0.763451 H\n0.815516 0.544516 0.736549 H\n0.544516 0.815516 0.236549 H\n0.111739 0.888261 0.750000 H\n0.749916 0.463804 0.242498 C\n0.463804 0.749916 0.742498 C\n0.669682 0.330318 0.750000 C\n0.330318 0.669682 0.250000 C\n0.536196 0.250084 0.257502 C\n0.250084 0.536196 0.757502 C\n0.542131 0.662075 0.241677 N\n0.263495 0.736505 0.750000 N\n0.736505 0.263495 0.250000 N\n0.457869 0.337925 0.758323 N\n0.662075 0.542131 0.741677 N\n0.337925 0.457869 0.258323 N\n0.533907 0.067554 0.262290 O\n0.932446 0.466093 0.237710 O\n0.466093 0.932446 0.737710 O\n0.067554 0.533907 0.762290 O\n0.149784 0.850216 0.250000 O\n0.850216 0.149784 0.750000 O\n",
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{
"id": "mp-757770",
"created_at": "2022-09-04T14:48:17.290566Z",
"structure_string": "Li12 Mn4 P4 O20\n1.0\n5.038649 0.000000 0.000000\n0.000000 5.507240 0.000000\n0.000000 0.000000 16.031131\nLi Mn P O\n12 4 4 20\ndirect\n0.008115 0.662284 0.593682 Li\n0.008115 0.162284 0.906318 Li\n0.007997 0.670303 0.004520 Li\n0.007997 0.170303 0.495480 Li\n0.483205 0.327247 0.803977 Li\n0.483205 0.827247 0.696023 Li\n0.508115 0.337716 0.406318 Li\n0.508115 0.837716 0.093682 Li\n0.507997 0.329697 0.995480 Li\n0.507997 0.829697 0.504520 Li\n0.983205 0.172753 0.303977 Li\n0.983205 0.672753 0.196023 Li\n0.008694 0.172999 0.700265 Mn\n0.008694 0.672999 0.799735 Mn\n0.508694 0.327001 0.200265 Mn\n0.508694 0.827001 0.299735 Mn\n0.000972 0.164584 0.096811 P\n0.000972 0.664584 0.403189 P\n0.500972 0.335416 0.596811 P\n0.500972 0.835416 0.903189 P\n0.103667 0.324074 0.809194 O\n0.103667 0.824074 0.690806 O\n0.112601 0.310670 0.021317 O\n0.112601 0.810670 0.478683 O\n0.104596 0.399345 0.402283 O\n0.104596 0.899345 0.097717 O\n0.083477 0.294192 0.180451 O\n0.083477 0.794192 0.319549 O\n0.190476 0.333809 0.591376 O\n0.190476 0.833809 0.908624 O\n0.603667 0.675926 0.190806 O\n0.603667 0.175926 0.309194 O\n0.612601 0.189330 0.521317 O\n0.612601 0.689330 0.978683 O\n0.604596 0.100655 0.902283 O\n0.604596 0.600655 0.597717 O\n0.583477 0.205808 0.680451 O\n0.583477 0.705808 0.819549 O\n0.690476 0.166191 0.091376 O\n0.690476 0.666191 0.408624 O\n",
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{
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{
"id": "mp-558986",
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"structure_string": "Ca4 Mn24 Si4 O48\n1.0\n-4.815062 4.815062 9.593642\n4.815062 -4.815062 9.593642\n4.815062 4.815062 -9.593642\nCa Mn Si O\n4 24 4 48\ndirect\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.125000 0.903117 0.278117 Mn\n0.875000 0.125000 0.250000 Mn\n0.596883 0.375000 0.721883 Mn\n0.875000 0.625000 0.750000 Mn\n0.096883 0.375000 0.221883 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.987227 0.512773 0.000000 Mn\n0.262773 0.762773 0.025547 Mn\n0.737227 0.237227 0.974453 Mn\n0.125000 0.403117 0.778117 Mn\n0.375000 0.125000 0.750000 Mn\n0.653117 0.875000 0.278117 Mn\n0.512773 0.987227 0.000000 Mn\n0.762773 0.737227 0.500000 Mn\n0.237227 0.262773 0.500000 Mn\n0.375000 0.625000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.487227 0.487227 0.474453 Mn\n0.153117 0.875000 0.778117 Mn\n0.625000 0.846883 0.721883 Mn\n0.625000 0.346883 0.221883 Mn\n0.012773 0.012773 0.525547 Mn\n0.875000 0.625000 0.250000 Mn\n0.750000 0.250000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.938912 0.133578 0.973874 O\n0.790493 0.262805 0.189539 O\n0.573266 0.762805 0.472312 O\n0.290493 0.100953 0.527688 O\n0.850953 0.823266 0.310461 O\n0.459507 0.149047 0.972312 O\n0.274939 0.809436 0.231058 O\n0.456119 0.921623 0.231058 O\n0.475061 0.440564 0.268942 O\n0.774939 0.543881 0.465504 O\n0.975061 0.706119 0.034496 O\n0.883578 0.409704 0.694666 O\n0.293881 0.328377 0.268942 O\n0.659704 0.633578 0.194666 O\n0.383578 0.688912 0.473874 O\n0.366422 0.561088 0.026126 O\n0.590296 0.284963 0.473874 O\n0.715037 0.188912 0.305334 O\n0.534963 0.340296 0.973874 O\n0.073266 0.600953 0.810461 O\n0.034963 0.061088 0.194666 O\n0.578377 0.043881 0.768942 O\n0.811088 0.116422 0.526126 O\n0.959507 0.987195 0.310461 O\n0.012805 0.323266 0.972312 O\n0.559436 0.828377 0.034496 O\n0.059436 0.024939 0.731058 O\n0.350953 0.040493 0.027688 O\n0.176734 0.487195 0.027688 O\n0.078377 0.309436 0.534496 O\n0.690564 0.225061 0.768942 O\n0.671623 0.940564 0.965504 O\n0.676734 0.649047 0.689539 O\n0.171623 0.206119 0.731058 O\n0.159704 0.965037 0.026126 O\n0.793881 0.524939 0.965504 O\n0.956119 0.725061 0.534496 O\n0.512805 0.540493 0.689539 O\n0.866422 0.840296 0.805334 O\n0.899047 0.426734 0.189539 O\n0.190564 0.421623 0.465504 O\n0.311088 0.784963 0.694666 O\n0.090296 0.616422 0.305334 O\n0.399047 0.209507 0.472312 O\n0.215037 0.909704 0.526126 O\n0.237195 0.709507 0.810461 O\n0.438912 0.465037 0.805334 O\n0.737195 0.926734 0.527688 O\n",
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],
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"formula_full": "Ca4 Mn24 Si4 O48",
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{
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"structure_string": "Cu2 O2\n1.0\n2.030431 2.124735 0.000000\n-2.030431 2.124735 0.000000\n0.000000 0.225338 5.155799\nCu O\n2 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.486128 0.513872 0.750000 O\n0.513872 0.486128 0.250000 O\n",
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}