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{
"id": "mp-1022955",
"created_at": "2022-09-04T14:47:27.533942Z",
"structure_string": "Mg12 Mn2 W2\n1.0\n4.874803 0.000000 0.000000\n0.000000 5.859992 0.000000\n0.000000 0.000000 10.828578\nMg Mn W\n12 2 2\ndirect\n0.500000 0.749753 0.922542 Mg\n0.500000 0.250247 0.922542 Mg\n0.000000 0.243427 0.586021 Mg\n0.000000 0.756573 0.586021 Mg\n0.000000 0.500000 0.819236 Mg\n0.000000 0.000000 0.822120 Mg\n0.500000 0.249753 0.422542 Mg\n0.500000 0.750247 0.422542 Mg\n0.000000 0.743427 0.086021 Mg\n0.000000 0.256573 0.086021 Mg\n0.000000 0.000000 0.319236 Mg\n0.000000 0.500000 0.322120 Mg\n0.500000 0.500000 0.666836 Mn\n0.500000 0.000000 0.166836 Mn\n0.500000 0.000000 0.674680 W\n0.500000 0.500000 0.174680 W\n",
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{
"id": "mp-1186112",
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{
"id": "mp-569446",
"created_at": "2022-09-04T14:47:27.541976Z",
"structure_string": "Ni2 Pb2\n1.0\n2.076806 -3.597134 0.000000\n2.076806 3.597134 0.000000\n0.000000 0.000000 5.189701\nNi Pb\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.250000 Pb\n0.666667 0.333333 0.750000 Pb\n",
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"formula_full": "Ni2 Pb2",
"formula_reduced": "NiPb",
"formula_anonymous": "AB",
"energy": -18.6359384,
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"updated_at": "2021-11-28T01:38:08.138000Z",
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},
{
"id": "mp-562248",
"created_at": "2022-09-04T14:47:27.542243Z",
"structure_string": "Ag6 C2 S2 N6 O12\n1.0\n6.599131 0.000000 0.000000\n-0.075152 7.992926 0.000000\n-0.488520 -2.161204 7.824286\nAg C S N O\n6 2 2 6 12\ndirect\n0.449369 0.272655 0.142966 Ag\n0.550631 0.727345 0.857034 Ag\n0.000000 0.000000 0.500000 Ag\n0.027046 0.645003 0.824063 Ag\n0.972954 0.354997 0.175937 Ag\n0.500000 0.000000 0.500000 Ag\n0.269837 0.611217 0.435551 C\n0.730163 0.388783 0.564449 C\n0.723203 0.216410 0.398771 S\n0.276797 0.783590 0.601229 S\n0.683948 0.675640 0.212078 N\n0.316052 0.324360 0.787922 N\n0.741260 0.514456 0.681152 N\n0.829782 0.064042 0.867774 N\n0.258740 0.485544 0.318848 N\n0.170218 0.935958 0.132226 N\n0.759199 0.050364 0.005031 O\n0.277602 0.460562 0.904935 O\n0.932732 0.196280 0.863676 O\n0.722398 0.539438 0.095065 O\n0.203316 0.060658 0.268673 O\n0.240801 0.949636 0.994969 O\n0.576044 0.791179 0.170274 O\n0.067268 0.803720 0.136324 O\n0.750006 0.695149 0.364318 O\n0.249994 0.304851 0.635682 O\n0.796684 0.939342 0.731327 O\n0.423956 0.208821 0.829726 O\n",
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"elements": [
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"formula_full": "Ag6 C2 S2 N6 O12",
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"spacegroup": 2
},
{
"id": "mp-1226487",
"created_at": "2022-09-04T14:47:27.544148Z",
"structure_string": "Co3 Ni6 S8\n1.0\n-4.966278 -0.002927 -4.960959\n4.966278 -4.960959 -0.002927\n-4.966278 -4.960959 -0.002927\nCo Ni S\n3 6 8\ndirect\n0.000000 0.502976 0.497024 Co\n0.249920 0.125549 0.624530 Co\n0.750080 0.125549 0.124371 Co\n0.745582 0.618664 0.126918 Ni\n0.254418 0.127500 0.126918 Ni\n0.748359 0.873799 0.377842 Ni\n0.251641 0.873799 0.874560 Ni\n0.251480 0.376990 0.874491 Ni\n0.748520 0.874029 0.874491 Ni\n0.524515 0.261804 0.733103 S\n0.005092 0.742381 0.733103 S\n0.000000 0.261325 0.738675 S\n0.475485 0.742381 0.262711 S\n0.994908 0.261804 0.262711 S\n0.000000 0.736899 0.263101 S\n0.500000 0.244967 0.255033 S\n0.500000 0.749582 0.750418 S\n",
"nsites": 17,
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"elements": [
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"density": 5.335708237933371,
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"formula_full": "Co3 Ni6 S8",
"formula_reduced": "Co3(Ni3S4)2",
"formula_anonymous": "A3B6C8",
"energy": -100.05488141,
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"spacegroup": 44
},
{
"id": "mp-11609",
"created_at": "2022-09-04T14:47:27.573551Z",
"structure_string": "Sb2 Mo4 S4\n1.0\n3.203609 0.000000 0.000000\n0.000000 6.616123 0.000000\n0.000000 2.630836 9.157331\nSb Mo S\n2 4 4\ndirect\n0.750000 0.996180 0.661189 Sb\n0.250000 0.003820 0.338811 Sb\n0.750000 0.894578 0.114872 Mo\n0.750000 0.661698 0.520820 Mo\n0.250000 0.105422 0.885128 Mo\n0.250000 0.338302 0.479180 Mo\n0.250000 0.737708 0.992959 S\n0.250000 0.470312 0.688684 S\n0.750000 0.262292 0.007041 S\n0.750000 0.529688 0.311316 S\n",
"nsites": 10,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Sb",
"density": 6.4638991391317875,
"density_atomic": 0.05152144226347594,
"volume": 194.09394536862757,
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"formula_full": "Sb2 Mo4 S4",
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"formula_anonymous": "AB2C2",
"energy": -75.85946808,
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{
"id": "mp-720904",
"created_at": "2022-09-04T14:47:27.546058Z",
"structure_string": "Ba2 H16 Pt2 C8 N8 O8\n1.0\n7.022261 6.287305 0.000000\n-7.022261 6.287305 0.000000\n0.000000 2.189675 6.249150\nBa H Pt C N O\n2 16 2 8 8 8\ndirect\n0.368021 0.631979 0.750000 Ba\n0.631979 0.368021 0.250000 Ba\n0.906151 0.540990 0.835970 H\n0.459010 0.093849 0.664030 H\n0.093849 0.459010 0.164030 H\n0.540990 0.906151 0.335970 H\n0.700187 0.515311 0.660761 H\n0.484689 0.299813 0.839239 H\n0.299813 0.484689 0.339239 H\n0.515311 0.700187 0.160761 H\n0.711932 0.619668 0.439043 H\n0.380332 0.288068 0.060957 H\n0.288068 0.380332 0.560957 H\n0.619668 0.711932 0.939043 H\n0.905223 0.489462 0.635016 H\n0.510538 0.094777 0.864984 H\n0.094777 0.510538 0.364984 H\n0.489462 0.905223 0.135016 H\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.067640 0.805452 0.555572 C\n0.194548 0.932360 0.944428 C\n0.932360 0.194548 0.444428 C\n0.805452 0.067640 0.055572 C\n0.096058 0.211282 0.912157 C\n0.788718 0.903942 0.587843 C\n0.903942 0.788718 0.087843 C\n0.211282 0.096058 0.412157 C\n0.112178 0.693623 0.593509 N\n0.306377 0.887822 0.906491 N\n0.887822 0.306377 0.406491 N\n0.693623 0.112178 0.093509 N\n0.152533 0.336111 0.864037 N\n0.663889 0.847467 0.635963 N\n0.847467 0.663889 0.135963 N\n0.336111 0.152533 0.364037 N\n0.845253 0.475377 0.780889 O\n0.524623 0.154747 0.719111 O\n0.154747 0.524623 0.219111 O\n0.475377 0.845253 0.280889 O\n0.642121 0.542454 0.553820 O\n0.457546 0.357879 0.946180 O\n0.357879 0.457546 0.446180 O\n0.542454 0.642121 0.053820 O\n",
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"formula_full": "Ba2 H16 Pt2 C8 N8 O8",
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{
"id": "mp-1239220",
"created_at": "2022-09-04T14:47:27.551097Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.514298 -0.022431 0.575677\n-0.079431 7.433970 1.157542\n-0.011319 -0.038425 12.452437\nZr Cr Cu S\n4 4 4 16\ndirect\n0.139297 0.702175 0.699867 Zr\n0.858299 0.289012 0.302584 Zr\n0.768331 0.110885 0.997630 Zr\n0.365876 0.564788 0.296463 Zr\n0.242524 0.881289 0.999247 Cr\n0.633754 0.439273 0.703959 Cr\n0.374934 0.044774 0.293075 Cr\n0.635321 0.959462 0.701102 Cr\n0.125644 0.199219 0.702544 Cu\n0.872251 0.803640 0.294662 Cu\n0.256645 0.371850 0.993229 Cu\n0.746477 0.631814 0.000059 Cu\n0.101420 0.655487 0.897775 S\n0.893664 0.360013 0.105177 S\n0.114099 0.145411 0.891705 S\n0.911173 0.842352 0.107214 S\n0.176149 0.795636 0.374123 S\n0.808843 0.219019 0.638149 S\n0.199570 0.271061 0.376567 S\n0.788450 0.713658 0.635017 S\n0.322252 0.982920 0.630792 S\n0.677360 0.012635 0.375215 S\n0.324195 0.451178 0.631820 S\n0.696378 0.544082 0.377310 S\n0.386379 0.093366 0.105651 S\n0.581801 0.897493 0.887280 S\n0.396714 0.608462 0.097281 S\n0.602199 0.409047 0.884504 S\n",
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"volume": 603.3534119910776,
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"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
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{
"id": "mp-1228911",
"created_at": "2022-09-04T14:47:27.557161Z",
"structure_string": "Ba10 Ru3 W1 Cl4 O18\n1.0\n2.981380 -5.163902 0.000000\n2.981380 5.163902 0.000000\n0.000000 0.000000 25.110160\nBa Ru W Cl O\n10 3 1 4 18\ndirect\n0.333333 0.666667 0.329828 Ba\n0.666667 0.333333 0.671503 Ba\n0.666667 0.333333 0.828890 Ba\n0.333333 0.666667 0.169112 Ba\n0.666667 0.333333 0.244005 Ba\n0.333333 0.666667 0.750319 Ba\n0.666667 0.333333 0.417834 Ba\n0.333333 0.666667 0.582996 Ba\n0.333333 0.666667 0.918302 Ba\n0.666667 0.333333 0.082775 Ba\n0.000000 0.000000 0.693344 Ru\n0.000000 0.000000 0.806859 Ru\n0.000000 0.000000 0.195966 Ru\n0.000000 0.000000 0.303912 W\n0.333333 0.666667 0.453434 Cl\n0.666667 0.333333 0.545031 Cl\n0.666667 0.333333 0.953685 Cl\n0.333333 0.666667 0.045349 Cl\n0.314267 0.157134 0.343708 O\n0.842866 0.157134 0.343708 O\n0.842866 0.685733 0.343708 O\n0.681552 0.840776 0.654852 O\n0.159224 0.840776 0.654852 O\n0.159224 0.318448 0.654852 O\n0.681091 0.840545 0.844882 O\n0.159455 0.840545 0.844882 O\n0.159455 0.318909 0.844882 O\n0.319259 0.159629 0.156279 O\n0.840371 0.159629 0.156279 O\n0.840371 0.680741 0.156279 O\n0.156720 0.313440 0.252704 O\n0.686560 0.843280 0.252704 O\n0.156720 0.843280 0.252704 O\n0.849621 0.699242 0.749858 O\n0.300758 0.150379 0.749858 O\n0.849621 0.150379 0.749858 O\n",
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{
"id": "mp-1186164",
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"structure_string": "Na1 Ce3\n1.0\n4.942165 0.000000 0.000000\n0.000000 4.942165 0.000000\n0.000000 0.000000 4.942165\nNa Ce\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n",
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{
"id": "mp-1106065",
"created_at": "2022-09-04T14:47:27.562887Z",
"structure_string": "B6 Rh14\n1.0\n3.758204 -6.509401 0.000000\n3.758204 6.509401 0.000000\n0.000000 0.000000 4.890471\nB Rh\n6 14\ndirect\n0.188376 0.376753 0.834611 B\n0.623247 0.811624 0.834611 B\n0.188376 0.811624 0.834611 B\n0.811624 0.623247 0.334611 B\n0.376753 0.188376 0.334611 B\n0.811624 0.188376 0.334611 B\n0.666667 0.333333 0.577728 Rh\n0.333333 0.666667 0.077728 Rh\n0.877197 0.754394 0.724172 Rh\n0.245606 0.122803 0.724172 Rh\n0.877197 0.122803 0.724172 Rh\n0.122803 0.245606 0.224172 Rh\n0.754394 0.877197 0.224172 Rh\n0.122803 0.877197 0.224172 Rh\n0.455860 0.911719 0.585814 Rh\n0.088281 0.544140 0.585814 Rh\n0.455860 0.544140 0.585814 Rh\n0.544140 0.088281 0.085814 Rh\n0.911719 0.455860 0.085814 Rh\n0.544140 0.455860 0.085814 Rh\n",
"nsites": 20,
"nelements": 2,
"elements": [
"B",
"Rh"
],
"chemical_system": "B-Rh",
"density": 10.4481692971122,
"density_atomic": 0.08358492080699635,
"volume": 239.27760901014014,
"volume_molar": 7.2048172108765405,
"formula_full": "B6 Rh14",
"formula_reduced": "B3Rh7",
"formula_anonymous": "A3B7",
"energy": -147.8846387,
"energy_per_atom": -7.3942319350000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.8846387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0700316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.768000Z",
"spacegroup": 186
},
{
"id": "mp-1184424",
"created_at": "2022-09-04T14:47:27.563720Z",
"structure_string": "Dy1 Y1 In2\n1.0\n0.000000 3.772812 3.772812\n3.772812 0.000000 3.772812\n3.772812 3.772812 0.000000\nDy Y In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Y",
"In"
],
"chemical_system": "Dy-In-Y",
"density": 7.437148762254745,
"density_atomic": 0.03724212911191447,
"volume": 107.40524495739218,
"volume_molar": 16.1702375873924,
"formula_full": "Dy1 Y1 In2",
"formula_reduced": "DyYIn2",
"formula_anonymous": "ABC2",
"energy": -18.47240886,
"energy_per_atom": -4.618102215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.47240886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.055000Z",
"spacegroup": 225
}
]
}