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{
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"results": [
{
"id": "mp-771131",
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{
"id": "mp-1211606",
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"structure_string": "Nb13 Pb15 O50\n1.0\n-3.829018 -6.632054 0.000000\n3.829018 -6.632054 0.000000\n0.000000 -4.421369 22.566010\nNb Pb O\n13 15 50\ndirect\n0.888707 0.388958 0.833628 Nb\n0.888707 0.888707 0.833628 Nb\n0.388958 0.888707 0.833628 Nb\n0.461398 0.964281 0.112924 Nb\n0.461398 0.461398 0.112924 Nb\n0.964281 0.461398 0.112924 Nb\n0.102264 0.102264 0.693208 Nb\n0.248181 0.248181 0.255456 Nb\n0.316298 0.813387 0.554017 Nb\n0.316298 0.316298 0.554017 Nb\n0.813387 0.316298 0.554017 Nb\n0.529741 0.529741 0.410777 Nb\n0.675274 0.675274 0.974178 Nb\n0.175890 0.673347 0.974873 Pb\n0.175890 0.175890 0.974873 Pb\n0.673347 0.175890 0.974873 Pb\n0.388594 0.388594 0.834219 Pb\n0.962354 0.962354 0.112938 Pb\n0.601704 0.103379 0.693214 Pb\n0.601704 0.601704 0.693214 Pb\n0.103379 0.601704 0.693214 Pb\n0.746225 0.244531 0.263019 Pb\n0.746225 0.746225 0.263019 Pb\n0.244531 0.746225 0.263019 Pb\n0.030017 0.531745 0.408220 Pb\n0.030017 0.030017 0.408220 Pb\n0.531745 0.030017 0.408220 Pb\n0.815482 0.815482 0.553554 Pb\n0.532698 0.914521 0.020084 O\n0.532698 0.532698 0.020084 O\n0.914521 0.532698 0.020084 O\n0.582023 0.582023 0.253931 O\n0.778682 0.778682 0.663954 O\n0.352757 0.352757 0.941730 O\n0.177506 0.555315 0.089674 O\n0.177506 0.177506 0.089674 O\n0.555315 0.177506 0.089674 O\n0.391192 0.024394 0.193223 O\n0.391192 0.391192 0.193223 O\n0.024394 0.391192 0.193223 O\n0.600898 0.221953 0.576252 O\n0.600898 0.600898 0.576252 O\n0.221953 0.600898 0.576252 O\n0.751049 0.374578 0.123324 O\n0.751049 0.751049 0.123324 O\n0.374578 0.751049 0.123324 O\n0.851553 0.851553 0.445341 O\n0.958663 0.335714 0.746959 O\n0.958663 0.958663 0.746959 O\n0.335714 0.958663 0.746959 O\n0.922141 0.922141 0.233578 O\n0.819340 0.442588 0.918733 O\n0.819340 0.819340 0.918733 O\n0.442588 0.819340 0.918733 O\n0.245179 0.864292 0.645349 O\n0.245179 0.245179 0.645349 O\n0.864292 0.245179 0.645349 O\n0.996565 0.996565 0.010304 O\n0.103827 0.499006 0.293341 O\n0.103827 0.103827 0.293341 O\n0.499006 0.103827 0.293341 O\n0.386132 0.755308 0.472429 O\n0.386132 0.386132 0.472429 O\n0.755308 0.386132 0.472429 O\n0.673007 0.283878 0.370108 O\n0.673007 0.673007 0.370108 O\n0.283878 0.673007 0.370108 O\n0.425185 0.425185 0.724445 O\n0.175381 0.798934 0.850303 O\n0.175381 0.175381 0.850303 O\n0.798934 0.175381 0.850303 O\n0.602150 0.980100 0.815600 O\n0.602150 0.602150 0.815600 O\n0.980100 0.602150 0.815600 O\n0.027113 0.403541 0.542233 O\n0.027113 0.027113 0.542233 O\n0.403541 0.027113 0.542233 O\n0.197532 0.197532 0.407403 O\n",
"nsites": 78,
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"elements": [
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],
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"density_atomic": 0.06805724570754393,
"volume": 1146.0939858656952,
"volume_molar": 8.848640137272652,
"formula_full": "Nb13 Pb15 O50",
"formula_reduced": "Nb13(Pb3O10)5",
"formula_anonymous": "A13B15C50",
"energy": -620.70378252,
"energy_per_atom": -7.957740801538462,
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"spacegroup": 160
},
{
"id": "mp-1111358",
"created_at": "2022-09-04T14:43:35.373596Z",
"structure_string": "Li2 Ga1 Cu1 F6\n1.0\n0.000000 4.055466 4.055466\n4.055466 0.000000 4.055466\n4.055466 4.055466 0.000000\nLi Ga Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.236602 0.236602 0.763398 F\n0.236602 0.763398 0.763398 F\n0.763398 0.763398 0.236602 F\n0.236602 0.763398 0.236602 F\n0.763398 0.236602 0.763398 F\n0.763398 0.236602 0.236602 F\n",
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"density_atomic": 0.07496312972300614,
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"formula_full": "Li2 Ga1 Cu1 F6",
"formula_reduced": "Li2GaCuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-542675",
"created_at": "2022-09-04T14:43:21.790935Z",
"structure_string": "Na4 Rh8 O16\n1.0\n3.101154 0.000000 0.000000\n0.000000 9.101943 0.000000\n0.000000 0.000000 10.902333\nNa Rh O\n4 8 16\ndirect\n0.750000 0.737320 0.842718 Na\n0.250000 0.262680 0.157282 Na\n0.750000 0.237320 0.657282 Na\n0.250000 0.762680 0.342718 Na\n0.750000 0.086462 0.397042 Rh\n0.250000 0.913538 0.602958 Rh\n0.750000 0.586462 0.102958 Rh\n0.250000 0.413538 0.897042 Rh\n0.750000 0.057385 0.883916 Rh\n0.250000 0.942615 0.116084 Rh\n0.750000 0.557385 0.616084 Rh\n0.250000 0.442615 0.383916 Rh\n0.750000 0.303006 0.340435 O\n0.250000 0.696994 0.659565 O\n0.750000 0.803006 0.159565 O\n0.250000 0.196994 0.840435 O\n0.750000 0.384021 0.020197 O\n0.250000 0.615979 0.979803 O\n0.750000 0.884021 0.479803 O\n0.250000 0.115979 0.520197 O\n0.750000 0.967280 0.712790 O\n0.250000 0.032720 0.287210 O\n0.750000 0.467280 0.787210 O\n0.250000 0.532720 0.212790 O\n0.750000 0.081769 0.069899 O\n0.250000 0.918231 0.930101 O\n0.750000 0.581769 0.430101 O\n0.250000 0.418231 0.569899 O\n",
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"density": 6.319763912418363,
"density_atomic": 0.09098737663773075,
"volume": 307.73499615757606,
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"formula_full": "Na4 Rh8 O16",
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"formula_anonymous": "AB2C4",
"energy": -182.27330747,
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"spacegroup": 62
},
{
"id": "mp-1097144",
"created_at": "2022-09-04T14:43:21.792511Z",
"structure_string": "Li1 Tl1 Hg2\n1.0\n-5.786293 5.840750 9.047056\n5.786293 -5.840750 9.047056\n5.786293 5.840750 -9.047056\nLi Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Tl\n0.768348 0.000000 0.768348 Hg\n0.231652 0.000000 0.231652 Hg\n",
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"elements": [
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"formula_full": "Li1 Tl1 Hg2",
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{
"id": "mp-1214716",
"created_at": "2022-09-04T14:43:21.786988Z",
"structure_string": "Ce20 Ge8 Ir4\n1.0\n0.000000 0.000000 -7.991103\n0.000000 -8.703179 0.000000\n-11.884135 0.000000 0.000000\nCe Ge Ir\n20 8 4\ndirect\n0.671663 0.750000 0.717379 Ce\n0.328337 0.250000 0.282621 Ce\n0.171663 0.250000 0.782621 Ce\n0.828337 0.750000 0.217379 Ce\n0.149806 0.750000 0.794538 Ce\n0.850194 0.250000 0.205462 Ce\n0.649806 0.250000 0.705462 Ce\n0.350194 0.750000 0.294538 Ce\n0.537248 0.750000 0.999526 Ce\n0.462752 0.250000 0.000474 Ce\n0.037248 0.250000 0.500474 Ce\n0.962752 0.750000 0.499526 Ce\n0.808632 0.458381 0.924916 Ce\n0.191368 0.541619 0.075084 Ce\n0.308632 0.541619 0.575084 Ce\n0.191368 0.958381 0.075084 Ce\n0.691368 0.458381 0.424916 Ce\n0.808632 0.041619 0.924916 Ce\n0.691368 0.041619 0.424916 Ce\n0.308632 0.958381 0.575084 Ce\n0.941439 0.005690 0.672616 Ge\n0.058561 0.994310 0.327384 Ge\n0.441439 0.994310 0.827384 Ge\n0.058561 0.505690 0.327384 Ge\n0.558561 0.005690 0.172616 Ge\n0.941439 0.494310 0.672616 Ge\n0.558561 0.494310 0.172616 Ge\n0.441439 0.505690 0.827384 Ge\n0.923342 0.750000 0.983097 Ir\n0.076658 0.250000 0.016903 Ir\n0.423342 0.250000 0.516903 Ir\n0.576658 0.750000 0.483097 Ir\n",
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{
"id": "mp-1076829",
"created_at": "2022-09-04T14:43:35.325118Z",
"structure_string": "Sr1 Ca7 Fe2 Co6 O24\n1.0\n5.369698 -5.378724 0.000000\n5.369698 5.378724 0.000000\n0.000000 0.000000 7.647120\nSr Ca Fe Co O\n1 7 2 6 24\ndirect\n0.752141 0.752141 0.000000 Sr\n0.754832 0.245364 0.500000 Ca\n0.754741 0.245566 0.000000 Ca\n0.245248 0.245248 0.500000 Ca\n0.245447 0.245447 0.000000 Ca\n0.754725 0.754725 0.500000 Ca\n0.245364 0.754832 0.500000 Ca\n0.245566 0.754741 0.000000 Ca\n0.000795 0.000795 0.749356 Fe\n0.000795 0.000795 0.250644 Fe\n0.499315 0.000959 0.749069 Co\n0.499315 0.000959 0.250931 Co\n0.000959 0.499315 0.749069 Co\n0.000959 0.499315 0.250931 Co\n0.499049 0.499049 0.749037 Co\n0.499049 0.499049 0.250963 Co\n0.001123 0.251279 0.749023 O\n0.001123 0.251279 0.250977 O\n0.499211 0.243256 0.749209 O\n0.499211 0.243256 0.250791 O\n0.003363 0.748871 0.746191 O\n0.003363 0.748871 0.253809 O\n0.496656 0.757190 0.746709 O\n0.496656 0.757190 0.253291 O\n0.748871 0.003363 0.746191 O\n0.748871 0.003363 0.253809 O\n0.251279 0.001123 0.749023 O\n0.251279 0.001123 0.250977 O\n0.757190 0.496656 0.746709 O\n0.757190 0.496656 0.253291 O\n0.243256 0.499211 0.749209 O\n0.243256 0.499211 0.250791 O\n0.001134 0.001134 0.500000 O\n0.003271 0.003271 0.000000 O\n0.499101 0.001051 0.500000 O\n0.495385 0.003762 0.000000 O\n0.001051 0.499101 0.500000 O\n0.003762 0.495385 0.000000 O\n0.499335 0.499335 0.500000 O\n0.496759 0.496759 0.000000 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:35.340542Z",
"structure_string": "Yb4 Ni14\n1.0\n-2.439567 -4.225453 0.000000\n-4.879133 0.000000 0.000000\n-2.439567 -1.408484 -11.821038\nYb Ni\n4 14\ndirect\n0.948455 0.948455 0.154636 Yb\n0.051545 0.051545 0.845364 Yb\n0.852707 0.852707 0.441878 Yb\n0.147293 0.147293 0.558122 Yb\n0.500000 0.500000 0.500000 Ni\n0.722480 0.722480 0.832559 Ni\n0.277520 0.277520 0.167441 Ni\n0.611370 0.611370 0.165890 Ni\n0.388630 0.388630 0.834110 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.388458 0.388458 0.331720 Ni\n0.891364 0.388458 0.331720 Ni\n0.388458 0.891364 0.331720 Ni\n0.611542 0.611542 0.668280 Ni\n0.108636 0.611542 0.668280 Ni\n0.611542 0.108636 0.668280 Ni\n",
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{
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"structure_string": "Tm6 Mg6 S18\n1.0\n6.624112 0.000000 0.000000\n-3.312056 5.736649 0.000000\n0.000000 0.000000 17.882397\nTm Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.348018 Tm\n0.000000 0.000000 0.651982 Tm\n0.666667 0.333333 0.681351 Tm\n0.666667 0.333333 0.985315 Tm\n0.333333 0.666667 0.014685 Tm\n0.333333 0.666667 0.318649 Tm\n0.000000 0.000000 0.154102 Mg\n0.000000 0.000000 0.845898 Mg\n0.666667 0.333333 0.487435 Mg\n0.666667 0.333333 0.179231 Mg\n0.333333 0.666667 0.820769 Mg\n0.333333 0.666667 0.512565 Mg\n0.982043 0.346091 0.582403 S\n0.017957 0.653909 0.417597 S\n0.653909 0.635952 0.582403 S\n0.346091 0.364048 0.417597 S\n0.364048 0.017957 0.582403 S\n0.635952 0.982043 0.417597 S\n0.648710 0.679424 0.915736 S\n0.684624 0.987242 0.750930 S\n0.320576 0.969285 0.915736 S\n0.012758 0.697381 0.750930 S\n0.030715 0.351290 0.915736 S\n0.302619 0.315376 0.750930 S\n0.315376 0.012758 0.249070 S\n0.351290 0.320576 0.084264 S\n0.987242 0.302619 0.249070 S\n0.679424 0.030715 0.084264 S\n0.697381 0.684624 0.249070 S\n0.969285 0.648710 0.084264 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Mg-S-Tm",
"density": 4.243639980131971,
"density_atomic": 0.04414785194872071,
"volume": 679.5347604872387,
"volume_molar": 13.640846596556793,
"formula_full": "Tm6 Mg6 S18",
"formula_reduced": "TmMgS3",
"formula_anonymous": "ABC3",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -151.24146127,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:18.362000Z",
"spacegroup": 148
},
{
"id": "mp-1094562",
"created_at": "2022-09-04T14:43:35.369878Z",
"structure_string": "Li4 Mg2\n1.0\n1.526998 -7.929456 0.000000\n1.526998 7.929456 0.000000\n0.000000 0.000000 5.032142\nLi Mg\n4 2\ndirect\n0.999501 0.000499 0.000000 Li\n0.333292 0.666708 0.000000 Li\n0.666603 0.333397 0.000000 Li\n0.444427 0.555573 0.500000 Li\n0.109823 0.890177 0.500000 Mg\n0.779686 0.220314 0.500000 Mg\n",
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"elements": [
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],
"chemical_system": "Li-Mg",
"density": 1.0407103868074514,
"density_atomic": 0.04923642424317987,
"volume": 121.86100213869831,
"volume_molar": 12.231068467231706,
"formula_full": "Li4 Mg2",
"formula_reduced": "Li2Mg",
"formula_anonymous": "AB2",
"energy": -10.94301775,
"energy_per_atom": -1.8238362916666666,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -10.94301775,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 9.48e-05,
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"updated_at": "2021-11-28T01:36:17.296000Z",
"spacegroup": 38
},
{
"id": "mp-1079893",
"created_at": "2022-09-04T14:43:21.761088Z",
"structure_string": "Ba2 Ti2 Se6\n1.0\n3.561396 -6.168519 0.000000\n3.561396 6.168519 0.000000\n0.000000 0.000000 6.066513\nBa Ti Se\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.168506 0.831494 0.250000 Se\n0.168506 0.337013 0.250000 Se\n0.662987 0.831494 0.250000 Se\n0.831494 0.168506 0.750000 Se\n0.831494 0.662987 0.750000 Se\n0.337013 0.168506 0.750000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ti",
"Se"
],
"chemical_system": "Ba-Se-Ti",
"density": 5.258930019635139,
"density_atomic": 0.03751713779595149,
"volume": 266.54485356500487,
"volume_molar": 16.051706270220475,
"formula_full": "Ba2 Ti2 Se6",
"formula_reduced": "BaTiSe3",
"formula_anonymous": "ABC3",
"energy": -58.3060912,
"energy_per_atom": -5.83060912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -55.47409119999999,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:19.530000Z",
"spacegroup": 194
}
]
}