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{
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"results": [
{
"id": "mp-1222798",
"created_at": "2022-09-04T14:39:26.818067Z",
"structure_string": "Li28 Mg2 Si8\n1.0\n-5.327029 5.327029 5.315688\n5.327029 -5.327029 5.315688\n5.327029 5.327029 -5.315688\nLi Mg Si\n28 2 8\ndirect\n0.064110 0.538006 0.275043 Li\n0.262963 0.789068 0.724957 Li\n0.185890 0.960932 0.973895 Li\n0.987037 0.211994 0.026105 Li\n0.039068 0.012963 0.224957 Li\n0.788006 0.814110 0.775043 Li\n0.461994 0.737037 0.526105 Li\n0.210932 0.935890 0.473895 Li\n0.716631 0.346423 0.062288 Li\n0.965865 0.403577 0.870208 Li\n0.284135 0.654343 0.937712 Li\n0.533369 0.095657 0.129792 Li\n0.690293 0.857086 0.088699 Li\n0.481614 0.892914 0.333207 Li\n0.559707 0.148407 0.666793 Li\n0.768386 0.601593 0.911301 Li\n0.851593 0.518386 0.411301 Li\n0.398407 0.309707 0.166793 Li\n0.142914 0.231614 0.833207 Li\n0.107086 0.440293 0.588699 Li\n0.904343 0.034135 0.437712 Li\n0.345657 0.283369 0.629792 Li\n0.596423 0.466631 0.562288 Li\n0.653577 0.715865 0.370208 Li\n0.999686 0.875000 0.624686 Li\n0.250314 0.375000 0.375314 Li\n0.125000 0.749686 0.124686 Li\n0.625000 0.000314 0.875314 Li\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.288900 0.535113 0.160879 Si\n0.374234 0.128021 0.839121 Si\n0.961100 0.621979 0.746213 Si\n0.875766 0.214887 0.253787 Si\n0.378021 0.124234 0.339121 Si\n0.785113 0.038900 0.660879 Si\n0.464887 0.625766 0.753787 Si\n0.871979 0.711100 0.246213 Si\n",
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"formula_full": "Li28 Mg2 Si8",
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"spacegroup": 122
},
{
"id": "mp-631339",
"created_at": "2022-09-04T14:42:13.418988Z",
"structure_string": "Na2 Li1 Ta1\n1.0\n0.000000 3.580786 3.580786\n3.580786 0.000000 3.580786\n3.580786 3.580786 0.000000\nNa Li Ta\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ta\n",
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],
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"volume": 91.82587941362924,
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"formula_full": "Na2 Li1 Ta1",
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"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:37.874000Z",
"spacegroup": 216
},
{
"id": "mp-567949",
"created_at": "2022-09-04T14:47:19.824697Z",
"structure_string": "Hg6 As2 Se8 Br2\n1.0\n3.938452 -6.821600 0.000000\n3.938452 6.821600 0.000000\n0.000000 0.000000 10.349617\nHg As Se Br\n6 2 8 2\ndirect\n0.499679 0.500321 0.238482 Hg\n0.500321 0.000641 0.738482 Hg\n0.500321 0.499679 0.738482 Hg\n0.000641 0.500321 0.238482 Hg\n0.499679 0.999359 0.238482 Hg\n0.999359 0.499679 0.738482 Hg\n0.000000 0.000000 0.233319 As\n0.000000 0.000000 0.733319 As\n0.848993 0.697986 0.360460 Se\n0.333333 0.666667 0.111146 Se\n0.151007 0.848993 0.860460 Se\n0.151007 0.302014 0.860460 Se\n0.697986 0.848993 0.860460 Se\n0.848993 0.151007 0.360460 Se\n0.666667 0.333333 0.611146 Se\n0.302014 0.151007 0.360460 Se\n0.333333 0.666667 0.542809 Br\n0.666667 0.333333 0.042809 Br\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"As",
"Se",
"Br"
],
"chemical_system": "As-Br-Hg-Se",
"density": 6.404485316487483,
"density_atomic": 0.03236729634498553,
"volume": 556.116884405411,
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"formula_full": "Hg6 As2 Se8 Br2",
"formula_reduced": "Hg3AsSe4Br",
"formula_anonymous": "ABC3D4",
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"spacegroup": 186
},
{
"id": "mp-1078064",
"created_at": "2022-09-04T14:46:57.391444Z",
"structure_string": "Ca1 Cd2 Au4\n1.0\n-3.625763 3.625763 2.805483\n3.625763 -3.625763 2.805483\n3.625763 3.625763 -2.805483\nCa Cd Au\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.303572 0.303572 0.607144 Au\n0.696428 0.696428 0.392856 Au\n0.696428 0.303572 0.000000 Au\n0.303572 0.696428 0.000000 Au\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Au-Ca-Cd",
"density": 11.849897767548597,
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"volume": 147.52528364290194,
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"formula_full": "Ca1 Cd2 Au4",
"formula_reduced": "Ca(CdAu2)2",
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"updated_at": "2021-11-28T01:37:52.241000Z",
"spacegroup": 139
},
{
"id": "mp-30574",
"created_at": "2022-09-04T14:44:12.683501Z",
"structure_string": "Cs2 Ga14\n1.0\n9.942953 -3.385575 0.000000\n9.942953 3.385575 0.000000\n8.790165 0.000000 5.749560\nCs Ga\n2 14\ndirect\n0.194770 0.194770 0.194770 Cs\n0.805230 0.805230 0.805230 Cs\n0.784730 0.784730 0.203407 Ga\n0.203407 0.784730 0.784730 Ga\n0.455207 0.455207 0.455207 Ga\n0.544793 0.544793 0.544793 Ga\n0.417695 0.818167 0.818167 Ga\n0.818167 0.818167 0.417695 Ga\n0.818167 0.417695 0.818167 Ga\n0.181833 0.582305 0.181833 Ga\n0.582305 0.181833 0.181833 Ga\n0.181833 0.181833 0.582305 Ga\n0.796593 0.215270 0.215270 Ga\n0.215270 0.215270 0.796593 Ga\n0.215270 0.796593 0.215270 Ga\n0.784730 0.203407 0.784730 Ga\n",
"nsites": 16,
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"elements": [
"Cs",
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"chemical_system": "Cs-Ga",
"density": 5.327639119685349,
"density_atomic": 0.0413340110212355,
"volume": 387.0904275846818,
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"formula_full": "Cs2 Ga14",
"formula_reduced": "CsGa7",
"formula_anonymous": "AB7",
"energy": -45.91082184,
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"updated_at": "2021-11-28T01:36:35.106000Z",
"spacegroup": 166
},
{
"id": "mp-1022462",
"created_at": "2022-09-04T14:40:09.183220Z",
"structure_string": "Mg12 Zr2 Sb2\n1.0\n5.048577 0.000000 0.000000\n0.000000 6.538373 0.000000\n0.000000 0.000000 10.959647\nMg Zr Sb\n12 2 2\ndirect\n0.000000 0.242745 0.080832 Mg\n0.000000 0.757255 0.080832 Mg\n0.000000 0.500000 0.835244 Mg\n0.500000 0.254253 0.917517 Mg\n0.500000 0.745747 0.917517 Mg\n0.500000 0.500000 0.666952 Mg\n0.000000 0.742745 0.580832 Mg\n0.000000 0.257255 0.580832 Mg\n0.000000 0.000000 0.335244 Mg\n0.500000 0.754253 0.417517 Mg\n0.500000 0.245747 0.417517 Mg\n0.500000 0.000000 0.166952 Mg\n0.000000 0.500000 0.332236 Zr\n0.000000 0.000000 0.832236 Zr\n0.500000 0.500000 0.168870 Sb\n0.500000 0.000000 0.668870 Sb\n",
"nsites": 16,
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],
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"density": 3.293921385063382,
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"volume": 361.7722434693427,
"volume_molar": 13.616521082708578,
"formula_full": "Mg12 Zr2 Sb2",
"formula_reduced": "Mg6ZrSb",
"formula_anonymous": "ABC6",
"energy": -45.9095557,
"energy_per_atom": -2.86934723125,
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"updated_at": "2021-11-28T01:34:56.410000Z",
"spacegroup": 38
},
{
"id": "mp-1112793",
"created_at": "2022-09-04T14:43:19.090397Z",
"structure_string": "Cs2 K1 As1 I6\n1.0\n0.000000 6.283376 6.283376\n6.283376 0.000000 6.283376\n6.283376 6.283376 0.000000\nCs K As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.770692 0.229308 0.229308 I\n0.229308 0.229308 0.770692 I\n0.229308 0.770692 0.770692 I\n0.229308 0.770692 0.229308 I\n0.770692 0.229308 0.770692 I\n0.770692 0.770692 0.229308 I\n",
"nsites": 10,
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"elements": [
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"I"
],
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"density": 3.8196506790126925,
"density_atomic": 0.02015537383610438,
"volume": 496.14559776048264,
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"formula_full": "Cs2 K1 As1 I6",
"formula_reduced": "Cs2KAsI6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:12.109000Z",
"spacegroup": 225
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{
"id": "mp-1099311",
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"structure_string": "Ce1 Mg6 V1\n1.0\n3.019062 -5.835760 0.000000\n3.019062 5.835760 0.000000\n0.000000 0.000000 5.159058\nCe Mg V\n1 6 1\ndirect\n0.324950 0.675050 0.500000 Ce\n0.325474 0.172247 0.500000 Mg\n0.827753 0.674526 0.500000 Mg\n0.162170 0.320500 0.000000 Mg\n0.679500 0.837830 0.000000 Mg\n0.683137 0.316863 0.000000 Mg\n0.163861 0.836139 0.000000 Mg\n0.833158 0.166842 0.500000 V\n",
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"formula_full": "Ce1 Mg6 V1",
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{
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"updated_at": "2021-11-28T01:37:03.380000Z",
"spacegroup": 216
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{
"id": "mp-1183331",
"created_at": "2022-09-04T14:47:00.305684Z",
"structure_string": "Ba3 Th1\n1.0\n5.789461 0.000000 0.000000\n0.000000 5.789461 0.000000\n0.000000 0.000000 5.789461\nBa Th\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
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"elements": [
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"density": 5.511038182891739,
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"formula_full": "Ba3 Th1",
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"spacegroup": 221
},
{
"id": "mp-1100152",
"created_at": "2022-09-04T14:41:58.340094Z",
"structure_string": "Ce1 Mg6 C1\n1.0\n3.877983 -5.462586 0.000000\n3.877983 5.462586 0.000000\n0.000000 0.000000 4.634218\nCe Mg C\n1 6 1\ndirect\n0.344436 0.655564 0.500000 Ce\n0.876219 0.735818 0.500000 Mg\n0.264182 0.123781 0.500000 Mg\n0.786231 0.213769 0.500000 Mg\n0.659595 0.917601 0.000000 Mg\n0.082399 0.340405 0.000000 Mg\n0.593658 0.406342 0.000000 Mg\n0.393280 0.606720 0.000000 C\n",
"nsites": 8,
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{
"id": "mp-977239",
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"structure_string": "Li3 Th1\n1.0\n0.000000 3.574642 3.574642\n3.574642 0.000000 3.574642\n3.574642 3.574642 0.000000\nLi Th\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Th\n",
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}
]
}