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{
"id": "mp-14246",
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"spacegroup": 205
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{
"id": "mp-20244",
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"structure_string": "Zr4 Pb4 S12\n1.0\n3.816626 0.000000 0.000000\n0.000000 9.225255 0.000000\n0.000000 0.000000 14.171109\nZr Pb S\n4 4 12\ndirect\n0.250000 0.165773 0.951261 Zr\n0.750000 0.834227 0.048739 Zr\n0.250000 0.665773 0.548739 Zr\n0.750000 0.334227 0.451261 Zr\n0.250000 0.522803 0.172607 Pb\n0.750000 0.477197 0.827393 Pb\n0.250000 0.022803 0.327393 Pb\n0.750000 0.977197 0.672607 Pb\n0.250000 0.009444 0.104693 S\n0.750000 0.990556 0.895307 S\n0.250000 0.509444 0.395307 S\n0.750000 0.490556 0.604693 S\n0.250000 0.169039 0.509648 S\n0.750000 0.830961 0.490352 S\n0.250000 0.669039 0.990352 S\n0.750000 0.330961 0.009648 S\n0.750000 0.227395 0.286431 S\n0.250000 0.772605 0.713569 S\n0.750000 0.727395 0.213569 S\n0.250000 0.272605 0.786431 S\n",
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{
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"created_at": "2022-09-04T14:41:20.345519Z",
"structure_string": "K4 Mg4 Cl12\n1.0\n7.029850 0.000000 0.000000\n0.000000 7.075322 0.000000\n0.000000 0.000000 10.031694\nK Mg Cl\n4 4 12\ndirect\n0.006702 0.966836 0.750000 K\n0.506702 0.533164 0.250000 K\n0.493298 0.466836 0.750000 K\n0.993298 0.033164 0.250000 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.287207 0.713283 0.974256 Cl\n0.787207 0.786717 0.025744 Cl\n0.212793 0.213283 0.525744 Cl\n0.712793 0.286717 0.474256 Cl\n0.050852 0.493272 0.250000 Cl\n0.550852 0.006728 0.750000 Cl\n0.449148 0.993272 0.250000 Cl\n0.949148 0.506728 0.750000 Cl\n0.712793 0.286717 0.025744 Cl\n0.212793 0.213283 0.974256 Cl\n0.787207 0.786717 0.474256 Cl\n0.287207 0.713283 0.525744 Cl\n",
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{
"id": "mp-961709",
"created_at": "2022-09-04T14:41:51.084272Z",
"structure_string": "Zr1 Pt1 Pb1\n1.0\n0.000000 3.344850 3.344850\n3.344850 0.000000 3.344850\n3.344850 3.344850 0.000000\nZr Pt Pb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 74.84450757906826,
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"spacegroup": 216
},
{
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"structure_string": "Cs1 Mg14 Zr1\n1.0\n6.574226 -0.057884 0.000000\n-3.337242 5.780272 0.000000\n0.000000 0.000000 10.558015\nCs Mg Zr\n1 14 1\ndirect\n0.162928 0.831464 0.125000 Cs\n0.164808 0.332403 0.625000 Mg\n0.168431 0.834215 0.625000 Mg\n0.665630 0.331610 0.125000 Mg\n0.667857 0.330362 0.625000 Mg\n0.665630 0.834020 0.125000 Mg\n0.667857 0.837494 0.625000 Mg\n0.335742 0.182406 0.387211 Mg\n0.335742 0.182406 0.862789 Mg\n0.335742 0.653337 0.387211 Mg\n0.335742 0.653337 0.862789 Mg\n0.837774 0.168888 0.370697 Mg\n0.837774 0.168888 0.879303 Mg\n0.815930 0.657966 0.392092 Mg\n0.815930 0.657966 0.857908 Mg\n0.186483 0.343241 0.125000 Zr\n",
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"density": 2.347868770755783,
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{
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"structure_string": "Rb3 Na1 H4\n1.0\n5.844031 0.000000 0.000000\n0.000000 5.844031 0.000000\n0.000000 0.000000 5.844031\nRb Na H\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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{
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"structure_string": "Cu4 Hg4 Se4 Cl4\n1.0\n4.251609 0.000000 0.000000\n0.000000 7.173992 0.000000\n0.000000 0.000000 13.087809\nCu Hg Se Cl\n4 4 4 4\ndirect\n0.500000 0.751250 0.457611 Cu\n0.500000 0.251250 0.042389 Cu\n0.500000 0.248750 0.542389 Cu\n0.500000 0.748750 0.957611 Cu\n0.000000 0.606330 0.236742 Hg\n0.000000 0.106330 0.263258 Hg\n0.000000 0.393670 0.763258 Hg\n0.000000 0.893670 0.736742 Hg\n0.000000 0.832205 0.388766 Se\n0.000000 0.667795 0.888766 Se\n0.000000 0.167795 0.611234 Se\n0.000000 0.332205 0.111234 Se\n0.500000 0.853449 0.119313 Cl\n0.500000 0.353449 0.380687 Cl\n0.500000 0.146551 0.880687 Cl\n0.500000 0.646551 0.619313 Cl\n",
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{
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"structure_string": "Ce10 Ga4 Ge2\n1.0\n-8.008608 0.000000 0.000000\n0.000000 8.008608 0.000000\n4.004304 -4.004304 -6.224124\nCe Ga Ge\n10 4 2\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.984394 0.836075 0.320469 Ce\n0.336075 0.484394 0.320469 Ce\n0.836075 0.336075 0.320469 Ce\n0.484394 0.984394 0.320469 Ce\n0.015606 0.163925 0.679531 Ce\n0.663925 0.515606 0.679531 Ce\n0.163925 0.663925 0.679531 Ce\n0.515606 0.015606 0.679531 Ce\n0.620980 0.879020 0.000000 Ga\n0.379020 0.120980 0.000000 Ga\n0.879020 0.379020 0.000000 Ga\n0.120980 0.620980 0.000000 Ga\n0.750000 0.750000 0.500000 Ge\n0.250000 0.250000 0.500000 Ge\n",
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{
"id": "mp-1187597",
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"structure_string": "Tm1 Mg3\n1.0\n4.969056 0.000000 0.000000\n0.000000 4.969056 0.000000\n0.000000 0.000000 4.041896\nTm Mg\n1 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
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{
"id": "mp-1192212",
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"structure_string": "Rb12 Ni4 O8\n1.0\n6.339211 -0.001142 -0.005608\n-0.001151 6.339175 0.002263\n-0.012315 0.005359 14.901248\nRb Ni O\n12 4 8\ndirect\n0.956834 0.043218 0.749582 Rb\n0.043218 0.956807 0.250342 Rb\n0.543350 0.543109 0.500379 Rb\n0.456803 0.456907 0.999637 Rb\n0.481684 0.020749 0.624337 Rb\n0.518305 0.979466 0.124194 Rb\n0.520812 0.018379 0.373551 Rb\n0.479648 0.981065 0.874647 Rb\n0.979647 0.518403 0.876322 Rb\n0.020163 0.481226 0.375199 Rb\n0.018360 0.520390 0.625904 Rb\n0.981817 0.479692 0.125793 Rb\n0.503626 0.496379 0.250237 Ni\n0.996154 0.996675 0.999875 Ni\n0.496249 0.503841 0.749791 Ni\n0.003584 0.003739 0.500261 Ni\n0.694809 0.705287 0.740047 O\n0.305300 0.294550 0.240697 O\n0.204958 0.805295 0.490840 O\n0.794491 0.194904 0.989923 O\n0.294917 0.305141 0.759345 O\n0.705475 0.694775 0.259880 O\n0.805373 0.205093 0.510147 O\n0.194421 0.794911 0.009070 O\n",
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"updated_at": "2021-11-28T01:37:43.715000Z",
"spacegroup": 92
},
{
"id": "mp-1184869",
"created_at": "2022-09-04T14:46:05.393232Z",
"structure_string": "Ho1 Lu1 Hg2\n1.0\n0.000000 3.681609 3.681609\n3.681609 0.000000 3.681609\n3.681609 3.681609 0.000000\nHo Lu Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Lu",
"Hg"
],
"chemical_system": "Hg-Ho-Lu",
"density": 12.330186202991587,
"density_atomic": 0.04007901196441197,
"volume": 99.8028595004235,
"volume_molar": 15.02567170405134,
"formula_full": "Ho1 Lu1 Hg2",
"formula_reduced": "HoLuHg2",
"formula_anonymous": "ABC2",
"energy": -11.60788277,
"energy_per_atom": -2.9019706925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.60788277,
"band_gap": 0.0,
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"total_magnetization": 0.002354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.982000Z",
"spacegroup": 225
},
{
"id": "mp-1026580",
"created_at": "2022-09-04T14:48:11.921057Z",
"structure_string": "Sr1 Mg14 Bi1\n1.0\n6.627972 0.070796 0.000000\n-3.252675 5.633798 0.000000\n0.000000 0.000000 10.625606\nSr Mg Bi\n1 14 1\ndirect\n0.165763 0.332881 0.125000 Sr\n0.165046 0.332522 0.625000 Mg\n0.163468 0.831733 0.625000 Mg\n0.665259 0.328172 0.125000 Mg\n0.667453 0.335207 0.625000 Mg\n0.665259 0.837086 0.125000 Mg\n0.667453 0.832245 0.625000 Mg\n0.339969 0.167830 0.389196 Mg\n0.339969 0.167830 0.860804 Mg\n0.339969 0.672140 0.389196 Mg\n0.339969 0.672140 0.860804 Mg\n0.825343 0.162672 0.385590 Mg\n0.825343 0.162672 0.864410 Mg\n0.827774 0.663888 0.376472 Mg\n0.827774 0.663888 0.873528 Mg\n0.174189 0.837094 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Sr",
"density": 2.6490764263810482,
"density_atomic": 0.040078762973886066,
"volume": 399.21391811481425,
"volume_molar": 15.025765051490783,
"formula_full": "Sr1 Mg14 Bi1",
"formula_reduced": "SrMg14Bi",
"formula_anonymous": "ABC14",
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"energy_per_atom": -1.768802326875,
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"total_magnetization": 1.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.588000Z",
"spacegroup": 38
}
]
}