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{
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{
"id": "mp-1095340",
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"structure_string": "Ba2 Tb2 Ag2 S6\n1.0\n2.047164 8.850951 0.000000\n-2.047164 8.850951 0.000000\n0.000000 1.949857 8.410665\nBa Tb Ag S\n2 2 2 6\ndirect\n0.135117 0.135117 0.430743 Ba\n0.864883 0.864883 0.569257 Ba\n0.163891 0.163891 0.918307 Tb\n0.836109 0.836109 0.081693 Tb\n0.516324 0.516324 0.791448 Ag\n0.483676 0.483676 0.208552 Ag\n0.325381 0.325381 0.869711 S\n0.674619 0.674619 0.130289 S\n0.675921 0.675921 0.698030 S\n0.324079 0.324079 0.301970 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
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{
"id": "mp-1232289",
"created_at": "2022-09-04T14:42:45.806552Z",
"structure_string": "Tb16 Mg8 Se32\n1.0\n7.937597 0.000000 0.000000\n0.000000 13.286635 0.000000\n0.000000 0.000000 13.487620\nTb Mg Se\n16 8 32\ndirect\n0.882403 0.107763 0.685877 Tb\n0.117597 0.892237 0.185877 Tb\n0.882403 0.392237 0.185877 Tb\n0.117597 0.607763 0.685877 Tb\n0.380956 0.127718 0.326347 Tb\n0.619044 0.872282 0.826347 Tb\n0.380956 0.372282 0.826347 Tb\n0.619044 0.627718 0.326347 Tb\n0.628367 0.133213 0.990792 Tb\n0.371633 0.866787 0.490792 Tb\n0.628367 0.366787 0.490792 Tb\n0.371633 0.633213 0.990792 Tb\n0.128739 0.133343 0.991457 Tb\n0.871261 0.866657 0.491457 Tb\n0.128739 0.366657 0.491457 Tb\n0.871261 0.633343 0.991457 Tb\n0.381656 0.110831 0.690766 Mg\n0.618344 0.889169 0.190766 Mg\n0.381656 0.389169 0.190766 Mg\n0.618344 0.610831 0.690766 Mg\n0.878112 0.126464 0.320799 Mg\n0.121888 0.873536 0.820799 Mg\n0.878112 0.373536 0.820799 Mg\n0.121888 0.626464 0.320799 Mg\n0.877697 0.012627 0.878170 Se\n0.122303 0.987373 0.378170 Se\n0.877697 0.487373 0.378170 Se\n0.122303 0.512627 0.878170 Se\n0.377476 0.033909 0.129773 Se\n0.622524 0.966091 0.629773 Se\n0.377476 0.466091 0.629773 Se\n0.622524 0.533909 0.129773 Se\n0.372519 0.021578 0.868525 Se\n0.627481 0.978422 0.368525 Se\n0.372519 0.478422 0.368525 Se\n0.627481 0.521578 0.868525 Se\n0.872188 0.042641 0.136677 Se\n0.127812 0.957359 0.636677 Se\n0.872188 0.457359 0.636677 Se\n0.127812 0.542641 0.136677 Se\n0.879293 0.211278 0.502352 Se\n0.120707 0.788722 0.002352 Se\n0.879293 0.288722 0.002352 Se\n0.120707 0.711278 0.502352 Se\n0.379588 0.211960 0.519511 Se\n0.620412 0.788040 0.019511 Se\n0.379588 0.288040 0.019511 Se\n0.620412 0.711960 0.519511 Se\n0.127612 0.231666 0.777511 Se\n0.872388 0.768334 0.277511 Se\n0.127612 0.268334 0.277511 Se\n0.872388 0.731666 0.777511 Se\n0.631583 0.230351 0.778444 Se\n0.368417 0.769649 0.278444 Se\n0.631583 0.269649 0.278444 Se\n0.368417 0.730351 0.778444 Se\n",
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"spacegroup": 29
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{
"id": "mp-555829",
"created_at": "2022-09-04T14:45:07.491605Z",
"structure_string": "Na4 Pr8 Cl18 O4\n1.0\n11.570299 0.000000 0.000000\n0.000000 8.307395 0.000000\n0.000000 2.729500 8.985188\nNa Pr Cl O\n4 8 18 4\ndirect\n0.984728 0.770978 0.433018 Na\n0.484728 0.229022 0.566982 Na\n0.015272 0.229022 0.566982 Na\n0.515272 0.770978 0.433018 Na\n0.750000 0.610720 0.164617 Pr\n0.046334 0.721314 0.952289 Pr\n0.453666 0.721314 0.952289 Pr\n0.546334 0.278686 0.047711 Pr\n0.250000 0.389280 0.835383 Pr\n0.953666 0.278686 0.047711 Pr\n0.750000 0.628675 0.780955 Pr\n0.250000 0.371325 0.219045 Pr\n0.080957 0.099875 0.315309 Cl\n0.906503 0.892748 0.123354 Cl\n0.750000 0.260827 0.862835 Cl\n0.997035 0.499290 0.298873 Cl\n0.093497 0.107252 0.876646 Cl\n0.919043 0.900125 0.684691 Cl\n0.497035 0.500710 0.701127 Cl\n0.750000 0.669031 0.461147 Cl\n0.406503 0.107252 0.876646 Cl\n0.250000 0.759200 0.753191 Cl\n0.002965 0.500710 0.701127 Cl\n0.250000 0.739173 0.137165 Cl\n0.580957 0.900125 0.684691 Cl\n0.750000 0.240800 0.246809 Cl\n0.250000 0.330969 0.538853 Cl\n0.502965 0.499290 0.298873 Cl\n0.593497 0.892748 0.123354 Cl\n0.419043 0.099875 0.315309 Cl\n0.619480 0.552058 0.986355 O\n0.380520 0.447942 0.013645 O\n0.880520 0.552058 0.986355 O\n0.119480 0.447942 0.013645 O\n",
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{
"id": "mp-1246053",
"created_at": "2022-09-04T14:41:59.516381Z",
"structure_string": "Ba6 Nb4 N8\n1.0\n9.713573 2.111599 1.522221\n-5.328726 6.809469 0.000000\n0.989035 0.773966 6.121323\nBa Nb N\n6 4 8\ndirect\n0.277808 0.984025 0.088433 Ba\n0.722192 0.706217 0.411567 Ba\n0.722192 0.015975 0.911567 Ba\n0.277808 0.293783 0.588433 Ba\n0.000000 0.719676 0.750000 Ba\n0.000000 0.280324 0.250000 Ba\n0.571036 0.177533 0.523771 Nb\n0.428964 0.606496 0.976229 Nb\n0.428964 0.822467 0.476229 Nb\n0.571036 0.393504 0.023771 Nb\n0.338692 0.988149 0.613599 N\n0.661308 0.649457 0.886401 N\n0.661308 0.011851 0.386401 N\n0.338692 0.350543 0.113599 N\n0.596098 0.222795 0.820509 N\n0.403902 0.626697 0.679491 N\n0.403902 0.777205 0.179491 N\n0.596098 0.373303 0.320509 N\n",
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{
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"structure_string": "Sr8 P28 I4\n1.0\n10.053344 0.000000 0.000000\n0.000000 10.053344 0.000000\n0.000000 0.000000 10.053344\nSr P I\n8 28 4\ndirect\n0.153992 0.653992 0.846008 Sr\n0.653992 0.846008 0.153992 Sr\n0.846008 0.153992 0.653992 Sr\n0.346008 0.346008 0.346008 Sr\n0.901915 0.401915 0.098085 Sr\n0.401915 0.098085 0.901915 Sr\n0.098085 0.901915 0.401915 Sr\n0.598085 0.598085 0.598085 Sr\n0.719538 0.219538 0.280462 P\n0.219538 0.280462 0.719538 P\n0.280462 0.719538 0.219538 P\n0.780462 0.780462 0.780462 P\n0.308206 0.464368 0.642702 P\n0.357298 0.808206 0.035632 P\n0.964368 0.857298 0.691794 P\n0.808206 0.035632 0.357298 P\n0.857298 0.691794 0.964368 P\n0.464368 0.642702 0.308206 P\n0.691794 0.964368 0.857298 P\n0.642702 0.308206 0.464368 P\n0.035632 0.357298 0.808206 P\n0.191794 0.535632 0.142702 P\n0.142702 0.191794 0.535632 P\n0.535632 0.142702 0.191794 P\n0.357937 0.457331 0.029231 P\n0.970769 0.857937 0.042669 P\n0.957331 0.470769 0.642063 P\n0.857937 0.042669 0.970769 P\n0.470769 0.642063 0.957331 P\n0.457331 0.029231 0.357937 P\n0.642063 0.957331 0.470769 P\n0.029231 0.357937 0.457331 P\n0.042669 0.970769 0.857937 P\n0.142063 0.542669 0.529231 P\n0.529231 0.142063 0.542669 P\n0.542669 0.529231 0.142063 P\n0.348811 0.848811 0.651189 I\n0.848811 0.651189 0.348811 I\n0.651189 0.348811 0.848811 I\n0.151189 0.151189 0.151189 I\n",
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{
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{
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{
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"structure_string": "K2 Mn2 As2\n1.0\n4.371867 0.000000 0.000000\n0.000000 4.371867 0.000000\n0.000000 0.000000 7.974631\nK Mn As\n2 2 2\ndirect\n0.500000 0.000000 0.652858 K\n0.000000 0.500000 0.347142 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.170735 As\n0.000000 0.500000 0.829265 As\n",
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"updated_at": "2021-11-28T01:36:19.087000Z",
"spacegroup": 129
},
{
"id": "mp-1181462",
"created_at": "2022-09-04T14:42:17.957164Z",
"structure_string": "Dy4 Ag4 Se8\n1.0\n4.283353 0.000000 0.000000\n0.000000 6.848810 0.000000\n0.000000 0.000000 13.855375\nDy Ag Se\n4 4 8\ndirect\n0.271697 0.708762 0.628318 Dy\n0.771697 0.791238 0.371682 Dy\n0.728303 0.208762 0.871682 Dy\n0.228303 0.291238 0.128318 Dy\n0.498043 0.704495 0.875916 Ag\n0.998043 0.795505 0.124084 Ag\n0.501957 0.204495 0.624084 Ag\n0.001957 0.295505 0.375916 Ag\n0.769799 0.910813 0.726813 Se\n0.269799 0.589187 0.273187 Se\n0.230201 0.410813 0.773187 Se\n0.730201 0.089187 0.226813 Se\n0.765115 0.512354 0.527107 Se\n0.265115 0.987646 0.472893 Se\n0.234885 0.012354 0.972893 Se\n0.734885 0.487646 0.027107 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-Dy-Se",
"density": 6.9988700213293,
"density_atomic": 0.039364316312197965,
"volume": 406.45949171590263,
"volume_molar": 15.298476702195122,
"formula_full": "Dy4 Ag4 Se8",
"formula_reduced": "DyAgSe2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -5.0500848099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -77.02535696,
"band_gap": 1.306,
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"updated_at": "2021-11-28T01:35:45.226000Z",
"spacegroup": 19
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{
"id": "mp-1079832",
"created_at": "2022-09-04T14:47:58.707370Z",
"structure_string": "Sc4 Te4\n1.0\n2.058633 -3.565657 0.000000\n2.058633 3.565657 0.000000\n0.000000 0.000000 13.843522\nSc Te\n4 4\ndirect\n0.333333 0.666667 0.882683 Sc\n0.666667 0.333333 0.117317 Sc\n0.666667 0.333333 0.382683 Sc\n0.333333 0.666667 0.617317 Sc\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Sc-Te",
"density": 5.639542155591295,
"density_atomic": 0.039363608352823265,
"volume": 203.23340097011757,
"volume_molar": 15.298751847194607,
"formula_full": "Sc4 Te4",
"formula_reduced": "ScTe",
"formula_anonymous": "AB",
"energy": -48.84543151,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -47.15743151,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 194
}
]
}