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{
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"results": [
{
"id": "mp-1226117",
"created_at": "2022-09-04T14:43:23.849470Z",
"structure_string": "Er6 Si6 Pb3 O24\n1.0\n4.884108 -8.459523 0.000000\n4.884108 8.459523 0.000000\n0.000000 0.000000 6.909555\nEr Si Pb O\n6 6 3 24\ndirect\n0.723589 0.002711 0.248701 Er\n0.997289 0.720877 0.248701 Er\n0.279123 0.276411 0.248701 Er\n0.272270 0.991228 0.754004 Er\n0.008772 0.281042 0.754004 Er\n0.718958 0.727730 0.754004 Er\n0.634642 0.989892 0.751129 Si\n0.010108 0.644750 0.751129 Si\n0.355250 0.365358 0.751129 Si\n0.360191 0.007540 0.252519 Si\n0.992460 0.352651 0.252519 Si\n0.647349 0.639809 0.252519 Si\n0.333333 0.666667 0.455692 Pb\n0.666667 0.333333 0.996554 Pb\n0.666667 0.333333 0.508060 Pb\n0.690290 0.920696 0.568023 O\n0.079304 0.769594 0.568023 O\n0.230406 0.309710 0.568023 O\n0.315756 0.085383 0.068061 O\n0.914617 0.230373 0.068061 O\n0.769627 0.684244 0.068061 O\n0.310609 0.083939 0.435002 O\n0.916061 0.226670 0.435002 O\n0.773330 0.689391 0.435002 O\n0.702736 0.928139 0.929208 O\n0.071861 0.774596 0.929208 O\n0.225404 0.297264 0.929208 O\n0.445161 0.927150 0.746482 O\n0.072850 0.518012 0.746482 O\n0.481988 0.554839 0.746482 O\n0.552835 0.073468 0.257409 O\n0.926532 0.479367 0.257409 O\n0.520633 0.447165 0.257409 O\n0.727538 0.187137 0.752387 O\n0.812863 0.540402 0.752387 O\n0.459598 0.272462 0.752387 O\n0.260056 0.816022 0.248781 O\n0.183978 0.444034 0.248781 O\n0.555966 0.739944 0.248781 O\n",
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"elements": [
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"formula_full": "Er6 Si6 Pb3 O24",
"formula_reduced": "Er2Si2PbO8",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:36:12.943000Z",
"spacegroup": 143
},
{
"id": "mp-578",
"created_at": "2022-09-04T14:43:23.851029Z",
"structure_string": "Ga3 Ag6\n1.0\n3.941249 -6.826444 0.000000\n3.941249 6.826444 0.000000\n0.000000 0.000000 2.929020\nGa Ag\n3 6\ndirect\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.305532 0.000000 0.000000 Ag\n0.694468 0.694468 0.000000 Ag\n0.000000 0.305532 0.000000 Ag\n0.000000 0.638951 0.500000 Ag\n0.361049 0.361049 0.500000 Ag\n0.638951 0.000000 0.500000 Ag\n",
"nsites": 9,
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"elements": [
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga",
"density": 9.022646918573237,
"density_atomic": 0.05710337419983948,
"volume": 157.6089001063846,
"volume_molar": 10.54603312743808,
"formula_full": "Ga3 Ag6",
"formula_reduced": "GaAg2",
"formula_anonymous": "AB2",
"energy": -26.521563140000005,
"energy_per_atom": -2.9468403488888892,
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"updated_at": "2021-11-28T01:36:14.697000Z",
"spacegroup": 189
},
{
"id": "mp-1038869",
"created_at": "2022-09-04T14:43:23.853342Z",
"structure_string": "Mg1 Cd3\n1.0\n1.634658 -2.831310 0.000000\n1.634658 2.831310 0.000000\n0.000000 0.000000 9.630780\nMg Cd\n1 3\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.747313 Cd\n0.666667 0.333333 0.252687 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.734374496634091,
"density_atomic": 0.04486980750383053,
"volume": 89.14680544726029,
"volume_molar": 13.421365267693407,
"formula_full": "Mg1 Cd3",
"formula_reduced": "MgCd3",
"formula_anonymous": "AB3",
"energy": -4.4365191,
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"updated_at": "2021-11-28T01:36:20.730000Z",
"spacegroup": 187
},
{
"id": "mp-25247",
"created_at": "2022-09-04T14:43:23.856688Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n0.067622 0.000000 5.601780\n6.775287 0.000000 -0.243682\n0.000000 6.783935 0.000000\nFe Mo Cl O\n2 2 2 8\ndirect\n0.267877 0.259375 0.250000 Fe\n0.732123 0.740625 0.750000 Fe\n0.000119 0.249761 0.750000 Mo\n0.999881 0.750239 0.250000 Mo\n0.666350 0.253112 0.250000 Cl\n0.333650 0.746888 0.750000 Cl\n0.175440 0.974455 0.250000 O\n0.824560 0.025545 0.750000 O\n0.195792 0.544608 0.250000 O\n0.804208 0.455392 0.750000 O\n0.813988 0.740807 0.465118 O\n0.813988 0.740807 0.034882 O\n0.186012 0.259193 0.965118 O\n0.186012 0.259193 0.534882 O\n",
"nsites": 14,
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"elements": [
"Fe",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Mo-O",
"density": 3.2391893270541554,
"density_atomic": 0.054350569178037135,
"volume": 257.58699884337824,
"volume_molar": 11.08017974986272,
"formula_full": "Fe2 Mo2 Cl2 O8",
"formula_reduced": "FeMoClO4",
"formula_anonymous": "ABCD4",
"energy": -106.35275106,
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"updated_at": "2021-11-28T01:36:16.830000Z",
"spacegroup": 11
},
{
"id": "mp-23671",
"created_at": "2022-09-04T14:43:23.860542Z",
"structure_string": "La2 Ni10 H14\n1.0\n2.674010 -4.631521 0.000000\n2.674010 4.631521 0.000000\n0.000000 0.000000 8.585513\nLa Ni H\n2 10 14\ndirect\n0.000000 0.000000 0.474850 La\n0.000000 0.000000 0.974850 La\n0.499932 0.500068 0.250158 Ni\n0.000136 0.500068 0.250158 Ni\n0.499932 0.999864 0.250158 Ni\n0.500068 0.499932 0.750158 Ni\n0.999864 0.499932 0.750158 Ni\n0.500068 0.000136 0.750158 Ni\n0.333333 0.666667 0.496584 Ni\n0.666667 0.333333 0.996584 Ni\n0.333333 0.666667 0.018501 Ni\n0.666667 0.333333 0.518501 Ni\n0.505118 0.494882 0.443197 H\n0.989764 0.494882 0.443197 H\n0.505118 0.010236 0.443197 H\n0.494882 0.505118 0.943197 H\n0.010236 0.505118 0.943197 H\n0.494882 0.989764 0.943197 H\n0.333333 0.666667 0.684492 H\n0.666667 0.333333 0.184492 H\n0.154521 0.845479 0.220135 H\n0.690958 0.845479 0.220135 H\n0.154521 0.309042 0.220135 H\n0.845479 0.154521 0.720135 H\n0.309042 0.154521 0.720135 H\n0.845479 0.690958 0.720135 H\n",
"nsites": 26,
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"elements": [
"La",
"Ni",
"H"
],
"chemical_system": "H-La-Ni",
"density": 6.862525298555908,
"density_atomic": 0.1222617020707267,
"volume": 212.65858040287515,
"volume_molar": 4.925615019261121,
"formula_full": "La2 Ni10 H14",
"formula_reduced": "LaNi5H7",
"formula_anonymous": "AB5C7",
"energy": -123.50995077,
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"updated_at": "2021-11-28T01:36:16.684000Z",
"spacegroup": 186
},
{
"id": "mp-1176694",
"created_at": "2022-09-04T14:43:24.458564Z",
"structure_string": "Li4 Mn4 H32 S8 O48\n1.0\n4.658512 10.809189 0.000000\n-4.658512 10.809189 0.000000\n0.000000 5.173212 10.349617\nLi Mn H S O\n4 4 32 8 48\ndirect\n0.754881 0.972680 0.960808 Li\n0.566341 0.697891 0.546918 Li\n0.027320 0.245119 0.039192 Li\n0.302109 0.433659 0.453082 Li\n0.997948 0.503980 0.748571 Mn\n0.751547 0.248453 0.500000 Mn\n0.496020 0.002052 0.251429 Mn\n0.254622 0.745378 0.000000 Mn\n0.003313 0.035777 0.918210 H\n0.906840 0.363818 0.288626 H\n0.888365 0.386148 0.424712 H\n0.741447 0.521600 0.793489 H\n0.979473 0.763050 0.719786 H\n0.536810 0.492661 0.919787 H\n0.708515 0.684470 0.709952 H\n0.806932 0.804717 0.277413 H\n0.808033 0.806244 0.789666 H\n0.687843 0.704911 0.220516 H\n0.502430 0.540195 0.417828 H\n0.964223 0.996687 0.081790 H\n0.759295 0.976206 0.223641 H\n0.521641 0.742872 0.287796 H\n0.636182 0.093160 0.711374 H\n0.408627 0.864967 0.923382 H\n0.613852 0.111635 0.575288 H\n0.359361 0.912318 0.789854 H\n0.478400 0.258553 0.206511 H\n0.236950 0.020527 0.280214 H\n0.032468 0.991141 0.421081 H\n0.507339 0.463190 0.080213 H\n0.315530 0.291485 0.290048 H\n0.195283 0.193068 0.722587 H\n0.193756 0.191967 0.210334 H\n0.295089 0.312157 0.779484 H\n0.459805 0.497570 0.582172 H\n0.023794 0.240705 0.776359 H\n0.257128 0.478359 0.712204 H\n0.135033 0.591373 0.076618 H\n0.087682 0.640639 0.210146 H\n0.008859 0.967532 0.578919 H\n0.776385 0.256962 0.780971 S\n0.981937 0.502068 0.039634 S\n0.493528 0.982550 0.539933 S\n0.743038 0.223615 0.219029 S\n0.278099 0.750932 0.282959 S\n0.497932 0.018063 0.960366 S\n0.017450 0.506472 0.460067 S\n0.249068 0.721901 0.717041 S\n0.942586 0.167201 0.794974 O\n0.828384 0.284911 0.127958 O\n0.982249 0.451219 0.934252 O\n0.781221 0.273717 0.644658 O\n0.845377 0.371180 0.379007 O\n0.919415 0.455666 0.511400 O\n0.961351 0.643874 0.350860 O\n0.674650 0.422677 0.802655 O\n0.820287 0.639110 0.082077 O\n0.764111 0.593988 0.780628 O\n0.911145 0.735049 0.734827 O\n0.957520 0.042480 0.500000 O\n0.737461 0.908033 0.221067 O\n0.593560 0.760978 0.289705 O\n0.623458 0.808979 0.578289 O\n0.832799 0.057414 0.205026 O\n0.441339 0.671412 0.297400 O\n0.646712 0.968401 0.857048 O\n0.469745 0.902314 0.009591 O\n0.715089 0.171616 0.872042 O\n0.548781 0.017751 0.065748 O\n0.368356 0.845891 0.878534 O\n0.726283 0.218779 0.355342 O\n0.285164 0.768764 0.145779 O\n0.628820 0.154623 0.620993 O\n0.437140 0.990393 0.435995 O\n0.345260 0.772284 0.628660 O\n0.544334 0.080585 0.488600 O\n0.356126 0.038649 0.649140 O\n0.577323 0.325350 0.197345 O\n0.167521 0.916747 0.307615 O\n0.360890 0.179713 0.917923 O\n0.406012 0.235889 0.219372 O\n0.264951 0.088855 0.265173 O\n0.541960 0.458040 0.500000 O\n0.460783 0.539217 0.000000 O\n0.091967 0.262539 0.778933 O\n0.239022 0.406440 0.710295 O\n0.191021 0.376542 0.421711 O\n0.328588 0.558661 0.702600 O\n0.031599 0.353288 0.142952 O\n0.097686 0.530255 0.990409 O\n0.154109 0.631644 0.121466 O\n0.231236 0.714836 0.854221 O\n0.009607 0.562860 0.564005 O\n0.227716 0.654740 0.371340 O\n0.083253 0.832479 0.692385 O\n0.044713 0.955287 0.000000 O\n",
"nsites": 96,
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"elements": [
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"H",
"S",
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],
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"density": 2.077873744776987,
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"volume": 1042.3044772738108,
"volume_molar": 6.538441955126157,
"formula_full": "Li4 Mn4 H32 S8 O48",
"formula_reduced": "LiMnH8(SO6)2",
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"energy": -573.67267142,
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"updated_at": "2021-11-28T01:36:15.265000Z",
"spacegroup": 5
},
{
"id": "mp-1174920",
"created_at": "2022-09-04T14:43:23.902928Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.899603 0.000000 0.000000\n-2.745767 5.887585 0.000000\n-1.502836 -1.593539 6.116969\nLi Mn Co O\n7 2 3 12\ndirect\n0.249844 0.500804 0.005584 Li\n0.733925 0.163154 0.667297 Li\n0.740509 0.836774 0.324876 Li\n0.261635 0.165474 0.671834 Li\n0.755662 0.498186 0.004074 Li\n0.255083 0.833263 0.328558 Li\n0.498462 0.002495 0.002639 Li\n0.997121 0.003435 0.001968 Mn\n0.504094 0.670818 0.667353 Mn\n0.984777 0.323800 0.329881 Co\n0.014732 0.671056 0.668979 Co\n0.500298 0.329908 0.332673 Co\n0.889308 0.245823 0.014111 O\n0.374499 0.895233 0.662804 O\n0.390498 0.572716 0.349745 O\n0.860383 0.907222 0.681244 O\n0.346296 0.232235 0.016736 O\n0.888615 0.572453 0.346889 O\n0.641401 0.759919 0.980194 O\n0.158031 0.436498 0.657122 O\n0.097100 0.083523 0.314697 O\n0.624735 0.430450 0.651793 O\n0.107119 0.757530 0.981532 O\n0.625876 0.107232 0.337420 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.1207278996122305,
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"volume": 212.46933445875635,
"volume_molar": 5.331334330392289,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -158.04586867,
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"updated_at": "2021-11-28T01:36:21.769000Z",
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{
"id": "mp-1226614",
"created_at": "2022-09-04T14:43:24.207997Z",
"structure_string": "Ce1 Co1 Si3\n1.0\n-1.983281 1.983281 4.999912\n1.983281 -1.983281 4.999912\n1.983281 1.983281 -4.999912\nCe Co Si\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Co\n0.620054 0.620054 0.000000 Si\n0.379946 0.379946 0.000000 Si\n0.750000 0.250000 0.500000 Si\n",
"nsites": 5,
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{
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{
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{
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{
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"structure_string": "La2 Mg2 Mo2 S8\n1.0\n6.897661 -0.001019 3.983487\n2.318938 6.313256 3.947083\n0.096025 0.023397 7.801120\nLa Mg Mo S\n2 2 2 8\ndirect\n0.500004 0.500022 0.499975 La\n0.999993 0.499981 0.500022 La\n0.873847 0.875974 0.876368 Mg\n0.126173 0.124008 0.123614 Mg\n0.499997 0.499996 0.000004 Mo\n0.500003 0.000002 0.500005 Mo\n0.706740 0.760257 0.760234 S\n0.270053 0.222285 0.737357 S\n0.270289 0.737443 0.222248 S\n0.727158 0.239800 0.239685 S\n0.729681 0.262552 0.777750 S\n0.272844 0.760202 0.760314 S\n0.293251 0.239740 0.239788 S\n0.729972 0.777732 0.262637 S\n",
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}