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{
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"results": [
{
"id": "mp-561582",
"created_at": "2022-09-04T14:39:09.611248Z",
"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
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"volume": 866.3311789423941,
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{
"id": "mp-1183983",
"created_at": "2022-09-04T14:39:09.631542Z",
"structure_string": "Ga1 Ni1 O3\n1.0\n3.671321 0.000000 0.000000\n0.000000 3.671321 0.000000\n0.000000 0.000000 3.671321\nGa Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Ni",
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],
"chemical_system": "Ga-Ni-O",
"density": 5.919929658044955,
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"volume": 49.484259465906604,
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"formula_full": "Ga1 Ni1 O3",
"formula_reduced": "GaNiO3",
"formula_anonymous": "ABC3",
"energy": -26.906058970000004,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.916000Z",
"spacegroup": 221
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
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"elements": [
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"U",
"O"
],
"chemical_system": "Mg-O-Sr-U",
"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
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"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
"energy_per_atom": -8.0783564965,
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"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-1104232",
"created_at": "2022-09-04T14:39:09.639694Z",
"structure_string": "K3 Ca1 P2 O8\n1.0\n2.882278 5.053505 0.000000\n-2.882278 5.053505 0.000000\n0.000000 0.493243 7.523369\nK Ca P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.332098 0.332098 0.700181 K\n0.667902 0.667902 0.299819 K\n0.000000 0.000000 0.500000 Ca\n0.341465 0.341465 0.249899 P\n0.658535 0.658535 0.750101 P\n0.361887 0.361887 0.043479 O\n0.638113 0.638113 0.956521 O\n0.188720 0.188720 0.294899 O\n0.811280 0.811280 0.705102 O\n0.183897 0.624409 0.327671 O\n0.624409 0.183897 0.327671 O\n0.816103 0.375591 0.672329 O\n0.375591 0.816103 0.672329 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-K-O-P",
"density": 2.6314946563736252,
"density_atomic": 0.06387885311339975,
"volume": 219.16486157236983,
"volume_molar": 9.427440328819472,
"formula_full": "K3 Ca1 P2 O8",
"formula_reduced": "K3Ca(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -94.20367352,
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"updated_at": "2021-11-28T01:34:32.155000Z",
"spacegroup": 12
},
{
"id": "mp-1195724",
"created_at": "2022-09-04T14:39:09.643850Z",
"structure_string": "Ca2 Mn6 Zn2 Si10 O30\n1.0\n6.797265 0.000000 0.000000\n-0.490450 7.797981 0.000000\n-0.414029 -3.176479 11.419251\nCa Mn Zn Si O\n2 6 2 10 30\ndirect\n0.632297 0.045665 0.695554 Ca\n0.367703 0.954335 0.304446 Ca\n0.965775 0.883101 0.854350 Mn\n0.034225 0.116899 0.145650 Mn\n0.873784 0.682794 0.556229 Mn\n0.126216 0.317206 0.443771 Mn\n0.812730 0.490866 0.270867 Mn\n0.187270 0.509134 0.729133 Mn\n0.807563 0.314828 0.980265 Zn\n0.192437 0.685172 0.019735 Zn\n0.759236 0.741346 0.088459 Si\n0.240764 0.258654 0.911541 Si\n0.848257 0.925742 0.345844 Si\n0.151743 0.074258 0.654156 Si\n0.639131 0.268404 0.471985 Si\n0.360869 0.731596 0.528015 Si\n0.708435 0.459884 0.742477 Si\n0.291565 0.540116 0.257523 Si\n0.501390 0.776321 0.877553 Si\n0.498610 0.223679 0.122447 Si\n0.050039 0.163837 0.960764 O\n0.949961 0.836163 0.039236 O\n0.960596 0.954622 0.678495 O\n0.039404 0.045378 0.321505 O\n0.191055 0.600054 0.563180 O\n0.808945 0.399946 0.436820 O\n0.107077 0.401303 0.266945 O\n0.892923 0.598697 0.733055 O\n0.345359 0.074921 0.148035 O\n0.654641 0.925079 0.851965 O\n0.263285 0.796331 0.875594 O\n0.736715 0.203669 0.124406 O\n0.811579 0.546911 0.098958 O\n0.188421 0.453089 0.901042 O\n0.889027 0.751345 0.389386 O\n0.110973 0.248655 0.610614 O\n0.420409 0.255227 0.414112 O\n0.579591 0.744773 0.585888 O\n0.744964 0.325959 0.822749 O\n0.255036 0.674041 0.177251 O\n0.705132 0.860049 0.221304 O\n0.294868 0.139951 0.778696 O\n0.700639 0.054878 0.435188 O\n0.299361 0.945122 0.564812 O\n0.634587 0.313795 0.616456 O\n0.365413 0.686205 0.383544 O\n0.513812 0.577111 0.779818 O\n0.486188 0.422889 0.220182 O\n0.559841 0.739254 0.005751 O\n0.440159 0.260746 0.994249 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Mn",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si-Zn",
"density": 3.5704175707709123,
"density_atomic": 0.08260684031222669,
"volume": 605.2767520342921,
"volume_molar": 7.290123599012248,
"formula_full": "Ca2 Mn6 Zn2 Si10 O30",
"formula_reduced": "CaMn3Zn(SiO3)5",
"formula_anonymous": "ABC3D5E15",
"energy": -409.21825608000006,
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"updated_at": "2021-11-28T01:34:31.126000Z",
"spacegroup": 2
},
{
"id": "mp-1180816",
"created_at": "2022-09-04T14:39:09.645282Z",
"structure_string": "K4 I4 O12\n1.0\n4.529756 6.412588 0.000000\n-4.529756 6.412588 0.000000\n0.000000 6.405844 6.430920\nK I O\n4 4 12\ndirect\n0.997207 0.002793 0.500000 K\n0.497253 0.502747 0.000000 K\n0.003598 0.996402 0.000000 K\n0.506561 0.493439 0.500000 K\n0.487165 0.977311 0.036850 I\n0.970903 0.490607 0.504579 I\n0.509393 0.029097 0.495421 I\n0.022689 0.512835 0.963150 I\n0.195049 0.736213 0.789374 O\n0.736850 0.195338 0.277901 O\n0.690560 0.774750 0.050283 O\n0.263787 0.804951 0.210626 O\n0.455811 0.037801 0.219453 O\n0.763562 0.689940 0.508820 O\n0.225250 0.309440 0.949717 O\n0.804662 0.263150 0.722099 O\n0.013300 0.474354 0.291131 O\n0.525646 0.986700 0.708869 O\n0.310060 0.236438 0.491180 O\n0.962199 0.544189 0.780547 O\n",
"nsites": 20,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-K-O",
"density": 3.8046401009166004,
"density_atomic": 0.05353265042858988,
"volume": 373.60376965977224,
"volume_molar": 11.249472446788829,
"formula_full": "K4 I4 O12",
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"energy": -97.12141356,
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{
"id": "mp-1175304",
"created_at": "2022-09-04T14:39:09.660727Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865085 0.000000 0.000000\n1.432543 14.675290 -1.601937\n0.000000 -0.208212 5.301831\nLi Mn Co O\n7 4 1 12\ndirect\n0.420769 0.158464 0.234553 Li\n0.250135 0.499730 0.751947 Li\n0.076852 0.846294 0.270384 Li\n0.922437 0.155126 0.730853 Li\n0.749188 0.501623 0.252706 Li\n0.579797 0.840405 0.765455 Li\n0.500068 0.999863 0.500020 Li\n0.000388 0.999225 0.998968 Mn\n0.834151 0.331698 0.495890 Mn\n0.666371 0.667258 0.003695 Mn\n0.333294 0.333410 0.995952 Mn\n0.165835 0.668332 0.504639 Co\n0.462717 0.074568 0.884129 O\n0.294258 0.411483 0.396481 O\n0.129243 0.741514 0.892013 O\n0.962700 0.074601 0.329471 O\n0.794016 0.411969 0.892801 O\n0.629915 0.740168 0.386956 O\n0.372269 0.255463 0.604302 O\n0.205084 0.589832 0.110719 O\n0.038215 0.923568 0.666713 O\n0.870947 0.258107 0.103319 O\n0.703213 0.593574 0.613161 O\n0.538137 0.923725 0.114876 O\n",
"nsites": 24,
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"volume": 221.964910730897,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
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"energy": -164.71180887,
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{
"id": "mp-1186936",
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"structure_string": "Sc2 Co1 Ni1\n1.0\n0.000000 3.134762 3.134762\n3.134762 0.000000 3.134762\n3.134762 3.134762 0.000000\nSc Co Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"volume": 61.60893711014666,
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"formula_full": "Sc2 Co1 Ni1",
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"energy": -27.26426594,
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"updated_at": "2021-11-28T01:34:25.946000Z",
"spacegroup": 225
},
{
"id": "mp-755638",
"created_at": "2022-09-04T14:39:09.703756Z",
"structure_string": "Li7 Ni5 O12\n1.0\n4.291817 2.463363 0.000000\n-4.291817 2.463363 0.000000\n0.000000 1.670935 9.454976\nLi Ni O\n7 5 12\ndirect\n0.008710 0.503139 0.754680 Li\n0.657450 0.829807 0.755019 Li\n0.841045 0.671257 0.246326 Li\n0.496861 0.991290 0.245320 Li\n0.170193 0.342550 0.244981 Li\n0.328743 0.158955 0.753674 Li\n0.252151 0.747849 0.000000 Li\n0.919001 0.080999 0.000000 Ni\n0.748710 0.251290 0.500000 Ni\n0.413188 0.586812 0.500000 Ni\n0.585568 0.414432 0.000000 Ni\n0.079274 0.920726 0.500000 Ni\n0.769172 0.933960 0.385920 O\n0.575395 0.710102 0.109071 O\n0.855070 0.350983 0.110319 O\n0.289898 0.424605 0.890929 O\n0.066040 0.230828 0.614080 O\n0.649017 0.144930 0.889681 O\n0.368383 0.859118 0.616319 O\n0.929192 0.785275 0.890034 O\n0.710604 0.569272 0.609319 O\n0.140882 0.631617 0.383681 O\n0.430728 0.289396 0.390681 O\n0.214725 0.070808 0.109966 O\n",
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"volume": 199.921746052244,
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"formula_full": "Li7 Ni5 O12",
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{
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"updated_at": "2021-11-28T01:34:35.123000Z",
"spacegroup": 14
},
{
"id": "mp-972993",
"created_at": "2022-09-04T14:39:09.799210Z",
"structure_string": "Li1 Sm1 Au2\n1.0\n0.000000 3.496025 3.496025\n3.496025 0.000000 3.496025\n3.496025 3.496025 0.000000\nLi Sm Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"volume": 85.45816918751004,
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{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
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]
}