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{
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"results": [
{
"id": "mp-1029492",
"created_at": "2022-09-04T14:48:27.575060Z",
"structure_string": "Li24 Co8 N16\n1.0\n-4.717788 4.717788 4.717788\n4.717788 -4.717788 4.717788\n4.717788 4.717788 -4.717788\nLi Co N\n24 8 16\ndirect\n0.514923 0.479691 0.257622 Li\n0.777930 0.020309 0.535232 Li\n0.722070 0.257301 0.242378 Li\n0.985077 0.242699 0.964768 Li\n0.535232 0.777930 0.020309 Li\n0.257622 0.514923 0.479691 Li\n0.964768 0.985077 0.242699 Li\n0.242378 0.722070 0.257301 Li\n0.257301 0.242378 0.722070 Li\n0.242699 0.964768 0.985077 Li\n0.479691 0.257622 0.514923 Li\n0.020309 0.535232 0.777930 Li\n0.485077 0.520309 0.742378 Li\n0.222070 0.979691 0.464768 Li\n0.277930 0.742699 0.757622 Li\n0.014923 0.757301 0.035232 Li\n0.464768 0.222070 0.979691 Li\n0.742378 0.485077 0.520309 Li\n0.035232 0.014923 0.757301 Li\n0.757622 0.277930 0.742699 Li\n0.742699 0.757622 0.277930 Li\n0.757301 0.035232 0.014923 Li\n0.520309 0.742378 0.485077 Li\n0.979691 0.464768 0.222070 Li\n0.225942 0.225942 0.225942 Co\n0.000000 0.274058 0.500000 Co\n0.500000 0.000000 0.274058 Co\n0.274058 0.500000 0.000000 Co\n0.774058 0.774058 0.774058 Co\n0.000000 0.725942 0.500000 Co\n0.500000 0.000000 0.725942 Co\n0.725942 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.216692 0.250000 0.466692 N\n0.283308 0.750000 0.033308 N\n0.466692 0.216692 0.250000 N\n0.033308 0.283308 0.750000 N\n0.750000 0.033308 0.283308 N\n0.250000 0.466692 0.216692 N\n0.783308 0.750000 0.533308 N\n0.716692 0.250000 0.966692 N\n0.533308 0.783308 0.750000 N\n0.966692 0.716692 0.250000 N\n0.250000 0.966692 0.716692 N\n0.750000 0.533308 0.783308 N\n",
"nsites": 48,
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"elements": [
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"Co",
"N"
],
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"density_atomic": 0.11427888170280896,
"volume": 420.0251112434553,
"volume_molar": 5.2696882138390535,
"formula_full": "Li24 Co8 N16",
"formula_reduced": "Li3CoN2",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:39:05.852000Z",
"spacegroup": 206
},
{
"id": "mp-23498",
"created_at": "2022-09-04T14:48:27.578690Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n7.502856 0.000000 0.000000\n0.000000 7.148426 0.000000\n0.000000 1.819754 12.680994\nNb Se Br\n4 4 12\ndirect\n0.627830 0.068570 0.849960 Nb\n0.627830 0.931430 0.650040 Nb\n0.372170 0.931430 0.150040 Nb\n0.372170 0.068570 0.349960 Nb\n0.119701 0.151008 0.202098 Se\n0.880299 0.151008 0.702098 Se\n0.880299 0.848992 0.797902 Se\n0.119701 0.848992 0.297902 Se\n0.767648 0.347693 0.921589 Br\n0.767648 0.652307 0.578411 Br\n0.232352 0.652307 0.078411 Br\n0.232352 0.347693 0.421589 Br\n0.434038 0.235244 0.696342 Br\n0.434038 0.764756 0.803658 Br\n0.565962 0.764756 0.303658 Br\n0.565962 0.235244 0.196342 Br\n0.324844 0.143736 0.961588 Br\n0.675156 0.143736 0.461588 Br\n0.675156 0.856264 0.038412 Br\n0.324844 0.856264 0.538412 Br\n",
"nsites": 20,
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"elements": [
"Nb",
"Se",
"Br"
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"chemical_system": "Br-Nb-Se",
"density": 4.019493291402087,
"density_atomic": 0.029406251116815375,
"volume": 680.1274980802773,
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"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
"energy": -99.25873659,
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"updated_at": "2021-11-28T01:39:15.264000Z",
"spacegroup": 13
},
{
"id": "mp-29222",
"created_at": "2022-09-04T14:48:27.556638Z",
"structure_string": "Ba8 Si12 O32\n1.0\n4.755813 0.000000 0.000000\n0.000000 12.664862 0.000000\n0.000000 0.856968 14.123027\nBa Si O\n8 12 32\ndirect\n0.755435 0.855906 0.467500 Ba\n0.255435 0.144094 0.032500 Ba\n0.244565 0.144094 0.532500 Ba\n0.744565 0.855906 0.967500 Ba\n0.273276 0.582480 0.389693 Ba\n0.773276 0.417520 0.110307 Ba\n0.726724 0.417520 0.610307 Ba\n0.226724 0.582480 0.889693 Ba\n0.820182 0.973233 0.187683 Si\n0.320182 0.026767 0.312317 Si\n0.179818 0.026767 0.812317 Si\n0.679818 0.973233 0.687683 Si\n0.820296 0.723853 0.222957 Si\n0.320296 0.276147 0.277043 Si\n0.179704 0.276147 0.777043 Si\n0.679704 0.723853 0.722957 Si\n0.313579 0.648981 0.110888 Si\n0.813579 0.351019 0.389112 Si\n0.686421 0.351019 0.889112 Si\n0.186421 0.648981 0.610888 Si\n0.149086 0.002325 0.214368 O\n0.649086 0.997675 0.285632 O\n0.850914 0.997675 0.785632 O\n0.350914 0.002325 0.714368 O\n0.735952 0.034113 0.089557 O\n0.235952 0.965887 0.410443 O\n0.264048 0.965887 0.910443 O\n0.764048 0.034113 0.589557 O\n0.799242 0.844912 0.172515 O\n0.299242 0.155088 0.327485 O\n0.200758 0.155088 0.827485 O\n0.700758 0.844912 0.672515 O\n0.737280 0.713795 0.332473 O\n0.237280 0.286205 0.167527 O\n0.262720 0.286205 0.667527 O\n0.762720 0.713795 0.832473 O\n0.146019 0.680779 0.209830 O\n0.646019 0.319221 0.290170 O\n0.853981 0.319221 0.790170 O\n0.353981 0.680779 0.709830 O\n0.248413 0.528607 0.584235 O\n0.748413 0.471393 0.915765 O\n0.751587 0.471393 0.415765 O\n0.251587 0.528607 0.084235 O\n0.231828 0.733242 0.521736 O\n0.731828 0.266758 0.978264 O\n0.768172 0.266758 0.478264 O\n0.268172 0.733242 0.021736 O\n0.853578 0.648455 0.650924 O\n0.353578 0.351545 0.849076 O\n0.146422 0.351545 0.349076 O\n0.646422 0.648455 0.150924 O\n",
"nsites": 52,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 3.801902073426095,
"density_atomic": 0.061129426672897925,
"volume": 850.6541420427634,
"volume_molar": 9.851459579727992,
"formula_full": "Ba8 Si12 O32",
"formula_reduced": "Ba2Si3O8",
"formula_anonymous": "A2B3C8",
"energy": -414.44292521,
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"updated_at": "2021-11-28T01:39:18.595000Z",
"spacegroup": 14
},
{
"id": "mp-772633",
"created_at": "2022-09-04T14:48:27.584495Z",
"structure_string": "Sr6 Sc12 O24\n1.0\n2.891077 4.879124 0.000000\n-2.891077 4.879124 0.000000\n0.000000 0.092024 20.511742\nSr Sc O\n6 12 24\ndirect\n0.445169 0.224740 0.646042 Sr\n0.224740 0.445169 0.146042 Sr\n0.109533 0.890467 0.750000 Sr\n0.890467 0.109533 0.250000 Sr\n0.554831 0.775260 0.353958 Sr\n0.775260 0.554831 0.853958 Sr\n0.443142 0.219477 0.805709 Sc\n0.219477 0.443142 0.305709 Sc\n0.456985 0.215884 0.947774 Sc\n0.215884 0.456985 0.447774 Sc\n0.115166 0.878876 0.928883 Sc\n0.878876 0.115166 0.428883 Sc\n0.121124 0.884834 0.571117 Sc\n0.884834 0.121124 0.071117 Sc\n0.784116 0.543015 0.552226 Sc\n0.543015 0.784116 0.052226 Sc\n0.780523 0.556858 0.694291 Sc\n0.556858 0.780523 0.194291 Sc\n0.204642 0.098756 0.003130 O\n0.098756 0.204642 0.503130 O\n0.355099 0.982491 0.874413 O\n0.982491 0.355099 0.374413 O\n0.329344 0.104311 0.251903 O\n0.104311 0.329344 0.751903 O\n0.220546 0.528713 0.880577 O\n0.528713 0.220546 0.380577 O\n0.775362 0.119749 0.875267 O\n0.119749 0.775362 0.375267 O\n0.536793 0.463207 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.463207 0.536793 0.250000 O\n0.880251 0.224638 0.624733 O\n0.224638 0.880251 0.124733 O\n0.471287 0.779454 0.619423 O\n0.779454 0.471287 0.119423 O\n0.670656 0.895689 0.748097 O\n0.895689 0.670656 0.248097 O\n0.017509 0.644901 0.625587 O\n0.644901 0.017509 0.125587 O\n0.795358 0.901244 0.996870 O\n0.901244 0.795358 0.496870 O\n",
"nsites": 42,
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"elements": [
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"Sc",
"O"
],
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"density": 4.158496481148041,
"density_atomic": 0.07257971110660527,
"volume": 578.6741137383461,
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"formula_full": "Sr6 Sc12 O24",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
"energy": -361.32278399,
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"spacegroup": 15
},
{
"id": "mp-1234939",
"created_at": "2022-09-04T14:48:27.591252Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.939355 -0.035028 0.000483\n-2.999928 5.161864 0.044971\n0.006591 0.086134 9.319702\nMg Ti V O\n1 3 5 16\ndirect\n0.183607 0.353812 0.950248 Mg\n0.184899 0.857952 0.210564 Ti\n0.123148 0.329077 0.255058 Ti\n0.352381 0.158256 0.694195 Ti\n0.361177 0.690084 0.490571 V\n0.659906 0.801238 0.199786 V\n0.663929 0.314114 0.983235 V\n0.849455 0.186709 0.697194 V\n0.837691 0.675571 0.719578 V\n0.183799 0.845546 0.597801 O\n0.032926 0.526324 0.354769 O\n0.300635 0.632463 0.108047 O\n0.982012 0.974348 0.317189 O\n0.018489 0.027875 0.809683 O\n0.171008 0.350243 0.597354 O\n0.478827 0.948346 0.325789 O\n0.459390 0.514582 0.343320 O\n0.314384 0.156186 0.097043 O\n0.654427 0.840537 0.597200 O\n0.516045 0.466086 0.842027 O\n0.538219 0.047117 0.822350 O\n0.678947 0.355561 0.599431 O\n0.812197 0.651128 0.106042 O\n0.969322 0.470004 0.838538 O\n0.839847 0.160369 0.101566 O\n",
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"formula_full": "Mg1 Ti3 V5 O16",
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{
"id": "mp-1190231",
"created_at": "2022-09-04T14:48:27.591398Z",
"structure_string": "Lu4 Ga12 Pd1\n1.0\n-4.282999 4.282999 4.282999\n4.282999 -4.282999 4.282999\n4.282999 4.282999 -4.282999\nLu Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.704322 0.704322 0.000000 Ga\n0.295678 0.000000 0.295678 Ga\n0.000000 0.295678 0.295678 Ga\n0.295678 0.295678 0.000000 Ga\n0.704322 0.000000 0.704322 Ga\n0.000000 0.704322 0.704322 Ga\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 314.2707126189834,
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"formula_full": "Lu4 Ga12 Pd1",
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"formula_anonymous": "AB4C12",
"energy": -69.0301204,
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{
"id": "mp-16814",
"created_at": "2022-09-04T14:48:27.624204Z",
"structure_string": "K2 Th4 V6 O24\n1.0\n3.604751 9.380885 0.000000\n-3.604751 9.380885 0.000000\n0.000000 1.568642 8.102643\nK Th V O\n2 4 6 24\ndirect\n0.615415 0.384585 0.250000 K\n0.384585 0.615415 0.750000 K\n0.058637 0.249386 0.463187 Th\n0.750614 0.941363 0.036813 Th\n0.941363 0.750614 0.536813 Th\n0.249386 0.058637 0.963187 Th\n0.106131 0.893869 0.250000 V\n0.893869 0.106131 0.750000 V\n0.605181 0.775706 0.316878 V\n0.224294 0.394819 0.183122 V\n0.394819 0.224294 0.683122 V\n0.775706 0.605181 0.816878 V\n0.268658 0.799459 0.075474 O\n0.200541 0.731342 0.424526 O\n0.731342 0.200541 0.924526 O\n0.799459 0.268658 0.575474 O\n0.043978 0.107450 0.259709 O\n0.892550 0.956022 0.240291 O\n0.956022 0.892550 0.740291 O\n0.107450 0.043978 0.759709 O\n0.754882 0.524286 0.336981 O\n0.475714 0.245118 0.163019 O\n0.245118 0.475714 0.663019 O\n0.524286 0.754882 0.836981 O\n0.919827 0.381861 0.936251 O\n0.618139 0.080173 0.563749 O\n0.080173 0.618139 0.063749 O\n0.381861 0.919827 0.436251 O\n0.821600 0.742344 0.824209 O\n0.257656 0.178400 0.675791 O\n0.178400 0.257656 0.175791 O\n0.742344 0.821600 0.324209 O\n0.856585 0.554178 0.609299 O\n0.445822 0.143415 0.890701 O\n0.143415 0.445822 0.390701 O\n0.554178 0.856585 0.109299 O\n",
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"volume": 547.9939743498213,
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"formula_full": "K2 Th4 V6 O24",
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"spacegroup": 15
},
{
"id": "mp-1111974",
"created_at": "2022-09-04T14:48:27.625171Z",
"structure_string": "Cs1 K2 Nb1 F6\n1.0\n0.000000 4.879526 4.879526\n4.879526 0.000000 4.879526\n4.879526 4.879526 0.000000\nCs K Nb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Nb\n0.215672 0.215672 0.784328 F\n0.215672 0.784328 0.784328 F\n0.784328 0.784328 0.215672 F\n0.215672 0.784328 0.215672 F\n0.784328 0.215672 0.784328 F\n0.784328 0.215672 0.215672 F\n",
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"volume": 232.36082242470033,
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"formula_full": "Cs1 K2 Nb1 F6",
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{
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{
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{
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{
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"structure_string": "Li10 Fe8 P8 O32\n1.0\n5.127871 6.741137 0.000000\n-5.127871 6.741137 0.000000\n0.000000 0.000155 10.387520\nLi Fe P O\n10 8 8 32\ndirect\n0.121919 0.067603 0.916325 Li\n0.758029 0.193148 0.844082 Li\n0.257638 0.692801 0.838690 Li\n0.760755 0.701700 0.653167 Li\n0.261296 0.198715 0.654111 Li\n0.067603 0.121919 0.416325 Li\n0.692801 0.257638 0.338690 Li\n0.193148 0.758029 0.344082 Li\n0.701700 0.760755 0.153167 Li\n0.198715 0.261296 0.154111 Li\n0.517141 0.940327 0.841871 Fe\n0.002025 0.455046 0.845230 Fe\n0.005920 0.936013 0.655658 Fe\n0.508380 0.451834 0.648701 Fe\n0.455046 0.002025 0.345230 Fe\n0.940327 0.517141 0.341871 Fe\n0.451834 0.508380 0.148701 Fe\n0.936013 0.005920 0.155658 Fe\n0.891872 0.823133 0.907619 P\n0.379435 0.315517 0.903276 P\n0.382949 0.822612 0.596055 P\n0.887154 0.321601 0.593894 P\n0.823133 0.891872 0.407619 P\n0.315517 0.379435 0.403276 P\n0.321601 0.887154 0.093894 P\n0.822612 0.382949 0.096055 P\n0.345826 0.857084 0.944725 O\n0.864523 0.340919 0.950420 O\n0.533494 0.171114 0.879603 O\n0.041519 0.672900 0.877891 O\n0.744023 0.791647 0.830395 O\n0.226252 0.264544 0.847474 O\n0.934661 0.982329 0.860790 O\n0.403157 0.468454 0.831687 O\n0.917231 0.477903 0.656107 O\n0.414720 0.977472 0.660362 O\n0.243373 0.768717 0.661905 O\n0.736094 0.282984 0.658826 O\n0.043467 0.176976 0.608527 O\n0.540967 0.676667 0.611086 O\n0.835727 0.849399 0.550605 O\n0.355442 0.347916 0.548238 O\n0.340919 0.864523 0.450420 O\n0.857084 0.345826 0.444725 O\n0.672900 0.041519 0.377891 O\n0.171114 0.533494 0.379603 O\n0.264544 0.226252 0.347474 O\n0.791647 0.744023 0.330395 O\n0.982329 0.934661 0.360790 O\n0.468454 0.403157 0.331687 O\n0.477903 0.917231 0.156107 O\n0.977472 0.414720 0.160362 O\n0.282984 0.736094 0.158826 O\n0.768717 0.243373 0.161905 O\n0.676667 0.540967 0.111086 O\n0.176976 0.043467 0.108527 O\n0.849399 0.835727 0.050605 O\n0.347916 0.355442 0.048238 O\n",
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]
}