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{
"id": "mp-1232153",
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"structure_string": "Ho6 Mg6 S18\n1.0\n6.649669 0.000000 0.000000\n-3.324835 5.758782 0.000000\n0.000000 0.000000 18.000186\nHo Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.349390 Ho\n0.000000 0.000000 0.650610 Ho\n0.666667 0.333333 0.682723 Ho\n0.666667 0.333333 0.983943 Ho\n0.333333 0.666667 0.016057 Ho\n0.333333 0.666667 0.317277 Ho\n0.000000 0.000000 0.155820 Mg\n0.000000 0.000000 0.844180 Mg\n0.666667 0.333333 0.489153 Mg\n0.666667 0.333333 0.177513 Mg\n0.333333 0.666667 0.822487 Mg\n0.333333 0.666667 0.510847 Mg\n0.984553 0.352404 0.582665 S\n0.015447 0.647596 0.417335 S\n0.647596 0.632149 0.582665 S\n0.352404 0.367851 0.417335 S\n0.367851 0.015447 0.582665 S\n0.632149 0.984553 0.417335 S\n0.651220 0.685737 0.915998 S\n0.682114 0.980929 0.750668 S\n0.314263 0.965482 0.915998 S\n0.019071 0.701184 0.750668 S\n0.034518 0.348780 0.915998 S\n0.298816 0.317886 0.750668 S\n0.317886 0.019071 0.249332 S\n0.348780 0.314263 0.084002 S\n0.980929 0.298816 0.249332 S\n0.685737 0.034518 0.084002 S\n0.701184 0.682114 0.249332 S\n0.965482 0.651220 0.084002 S\n",
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{
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},
{
"id": "mp-729971",
"created_at": "2022-09-04T14:45:26.583118Z",
"structure_string": "Rb2 S2\n1.0\n2.537867 -5.332279 0.000000\n2.537867 5.332279 0.000000\n0.000000 0.000000 4.862772\nRb S\n2 2\ndirect\n0.148595 0.851405 0.750000 Rb\n0.851405 0.148595 0.250000 Rb\n0.468324 0.531676 0.750000 S\n0.531676 0.468324 0.250000 S\n",
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{
"id": "mp-561488",
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"structure_string": "Si12 O24\n1.0\n5.821616 -9.169695 0.000000\n5.821616 9.169695 0.000000\n-8.621677 0.000000 6.606148\nSi O\n12 24\ndirect\n0.628471 0.789094 0.229184 Si\n0.789094 0.229184 0.628471 Si\n0.789094 0.628471 0.229184 Si\n0.371529 0.770816 0.210906 Si\n0.229184 0.789094 0.628471 Si\n0.770816 0.371529 0.210906 Si\n0.229184 0.628471 0.789094 Si\n0.210906 0.770816 0.371529 Si\n0.770816 0.210906 0.371529 Si\n0.628471 0.229184 0.789094 Si\n0.371529 0.210906 0.770816 Si\n0.210906 0.371529 0.770816 Si\n0.188166 0.675496 0.188166 O\n0.284183 0.715817 0.000000 O\n0.000000 0.284183 0.715817 O\n0.436025 0.563975 0.000000 O\n0.715817 0.000000 0.284183 O\n0.675496 0.188166 0.188166 O\n0.324504 0.811834 0.811834 O\n0.275611 0.724389 0.500000 O\n0.724389 0.500000 0.275611 O\n0.811834 0.811834 0.324504 O\n0.811834 0.324504 0.811834 O\n0.000000 0.563975 0.436025 O\n0.563975 0.436025 0.000000 O\n0.724389 0.275611 0.500000 O\n0.436025 0.000000 0.563975 O\n0.284183 0.000000 0.715817 O\n0.500000 0.724389 0.275611 O\n0.563975 0.000000 0.436025 O\n0.500000 0.275611 0.724389 O\n0.188166 0.188166 0.675496 O\n0.715817 0.284183 0.000000 O\n0.000000 0.715817 0.284183 O\n0.275611 0.500000 0.724389 O\n0.000000 0.436025 0.563975 O\n",
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"volume": 705.3046397986751,
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"formula_full": "Si12 O24",
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"spacegroup": 166
},
{
"id": "mp-976742",
"created_at": "2022-09-04T14:45:26.596082Z",
"structure_string": "Mg1 Pa3\n1.0\n-2.292241 2.292241 4.584734\n2.292241 -2.292241 4.584734\n2.292241 2.292241 -4.584734\nMg Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.250000 0.750000 0.500000 Pa\n",
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"density": 12.362987617899135,
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{
"id": "mp-775938",
"created_at": "2022-09-04T14:45:32.687790Z",
"structure_string": "Ti12 O24\n1.0\n4.610237 0.000000 0.000000\n0.000000 5.566010 0.000000\n0.000000 0.000000 14.967583\nTi O\n12 24\ndirect\n0.001562 0.349796 0.083497 Ti\n0.000000 0.036121 0.250000 Ti\n0.998438 0.349796 0.416503 Ti\n0.000000 0.963879 0.750000 Ti\n0.001562 0.650204 0.583497 Ti\n0.998438 0.650204 0.916503 Ti\n0.498438 0.150204 0.583497 Ti\n0.500000 0.536121 0.250000 Ti\n0.500000 0.463879 0.750000 Ti\n0.501562 0.150204 0.916503 Ti\n0.501562 0.849796 0.416503 Ti\n0.498438 0.849796 0.083497 Ti\n0.205518 0.632201 0.030133 O\n0.205518 0.367799 0.530133 O\n0.274605 0.166139 0.695861 O\n0.274605 0.833861 0.195861 O\n0.211477 0.086751 0.363336 O\n0.211477 0.913249 0.863336 O\n0.288523 0.586751 0.363336 O\n0.288523 0.413249 0.863336 O\n0.225395 0.333861 0.195861 O\n0.225395 0.666139 0.695861 O\n0.294482 0.867799 0.530133 O\n0.294482 0.132201 0.030133 O\n0.705518 0.132201 0.469867 O\n0.705518 0.867799 0.969867 O\n0.774605 0.333861 0.304139 O\n0.774605 0.666139 0.804139 O\n0.711477 0.586751 0.136664 O\n0.711477 0.413249 0.636664 O\n0.788523 0.086751 0.136664 O\n0.788523 0.913249 0.636664 O\n0.725395 0.166139 0.804139 O\n0.725395 0.833861 0.304139 O\n0.794482 0.367799 0.969867 O\n0.794482 0.632201 0.469867 O\n",
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"density": 4.143547106078684,
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"volume": 384.07753817700325,
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"formula_full": "Ti12 O24",
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{
"id": "mp-1394093",
"created_at": "2022-09-04T14:45:26.597882Z",
"structure_string": "Cu4 S2\n1.0\n-3.284519 3.284519 1.964341\n3.284519 -3.284519 1.964341\n3.284519 3.284519 -1.964341\nCu S\n4 2\ndirect\n0.125000 0.788717 0.163717 Cu\n0.211283 0.375000 0.336283 Cu\n0.625000 0.961283 0.836283 Cu\n0.038717 0.875000 0.663717 Cu\n0.500000 0.500000 0.000000 S\n0.750000 0.250000 0.500000 S\n",
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{
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"structure_string": "H12 C4 S2 O8\n1.0\n0.000000 0.000000 6.280794\n6.440222 0.000000 3.140397\n0.000000 9.081303 3.140397\nH C S O\n12 4 2 8\ndirect\n0.103568 0.327759 0.170494 H\n0.601821 0.672241 0.829506 H\n0.181327 0.172241 0.670494 H\n0.024062 0.827759 0.329506 H\n0.323958 0.410281 0.037826 H\n0.772065 0.589719 0.962174 H\n0.484239 0.089719 0.537826 H\n0.111783 0.910281 0.462174 H\n0.219080 0.242693 0.982637 H\n0.444410 0.757307 0.017363 H\n0.211773 0.257307 0.482637 H\n0.951718 0.742693 0.517363 H\n0.263301 0.284480 0.071948 C\n0.619729 0.715520 0.928052 C\n0.297781 0.215520 0.571948 C\n0.085249 0.784480 0.428052 C\n0.722263 0.000000 0.000000 S\n0.472263 0.500000 0.500000 S\n0.796170 0.156051 0.917676 O\n0.869896 0.843949 0.082324 O\n0.702221 0.343949 0.417676 O\n0.463846 0.656051 0.582324 O\n0.455517 0.102903 0.117001 O\n0.675421 0.897097 0.882999 O\n0.308419 0.397097 0.617001 O\n0.322518 0.602903 0.382999 O\n",
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{
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"created_at": "2022-09-04T14:45:32.861186Z",
"structure_string": "Tm1 Cd1 Hg2\n1.0\n0.000000 3.598918 3.598918\n3.598918 0.000000 3.598918\n3.598918 3.598918 0.000000\nTm Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"spacegroup": 225
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{
"id": "mp-551835",
"created_at": "2022-09-04T14:45:23.004988Z",
"structure_string": "Ba4 I4 O2\n1.0\n-3.458220 3.860017 7.066190\n3.458220 -3.860017 7.066190\n3.458220 3.860017 -7.066190\nBa I O\n4 4 2\ndirect\n0.232860 0.407097 0.825763 Ba\n0.767140 0.592903 0.174237 Ba\n0.418666 0.092903 0.325763 Ba\n0.581334 0.907097 0.674237 Ba\n0.692891 0.349965 0.342926 I\n0.007039 0.849965 0.157074 I\n0.992961 0.150035 0.842926 I\n0.307109 0.650035 0.657074 I\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n",
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"volume": 377.30028882088357,
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"spacegroup": 72
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{
"id": "mp-1357031",
"created_at": "2022-09-04T14:45:33.188622Z",
"structure_string": "Nb6 Tl2 Cu2 Cl18\n1.0\n9.378582 0.000000 0.000000\n-0.999985 9.333050 0.000000\n-2.468615 -4.916534 7.626438\nNb Tl Cu Cl\n6 2 2 18\ndirect\n0.141719 0.180225 0.020353 Nb\n0.858281 0.819775 0.979647 Nb\n0.866551 0.050109 0.106800 Nb\n0.133449 0.949891 0.893200 Nb\n0.139737 0.823807 0.249629 Nb\n0.860263 0.176193 0.750371 Nb\n0.660256 0.714706 0.518296 Tl\n0.339744 0.285294 0.481704 Tl\n0.620244 0.360094 0.190019 Cu\n0.379756 0.639906 0.809981 Cu\n0.331247 0.004678 0.320642 Cl\n0.668753 0.995322 0.679358 Cl\n0.330189 0.599120 0.572552 Cl\n0.669811 0.400880 0.427448 Cl\n0.322527 0.730967 0.170366 Cl\n0.677473 0.269033 0.829634 Cl\n0.006427 0.848138 0.419009 Cl\n0.993573 0.151862 0.580991 Cl\n0.010672 0.271064 0.150583 Cl\n0.989328 0.728936 0.849417 Cl\n0.331976 0.409877 0.052151 Cl\n0.668024 0.590123 0.947849 Cl\n0.695786 0.106889 0.246071 Cl\n0.304214 0.893111 0.753929 Cl\n0.323287 0.152847 0.899849 Cl\n0.676713 0.847153 0.100151 Cl\n0.000850 0.420579 0.730325 Cl\n0.999150 0.579421 0.269675 Cl\n",
"nsites": 28,
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"formula_full": "Nb6 Tl2 Cu2 Cl18",
"formula_reduced": "Nb3TlCuCl9",
"formula_anonymous": "ABC3D9",
"energy": -84.11312269000001,
"energy_per_atom": -3.004040096071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.06112269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.803000Z",
"spacegroup": 2
},
{
"id": "mp-772605",
"created_at": "2022-09-04T14:45:22.499776Z",
"structure_string": "Na2 Sn2 As2 C2 O14\n1.0\n6.837000 0.000000 0.000000\n0.000000 5.437867 0.000000\n0.000000 0.479896 9.518588\nNa Sn As C O\n2 2 2 2 14\ndirect\n0.501415 0.775293 0.811726 Na\n0.001415 0.224707 0.188274 Na\n0.240209 0.212230 0.659795 Sn\n0.740209 0.787770 0.340205 Sn\n0.746581 0.276335 0.567440 As\n0.246581 0.723665 0.432560 As\n0.259644 0.279383 0.922172 C\n0.759644 0.720617 0.077828 C\n0.751749 0.684534 0.951572 O\n0.255932 0.056556 0.867139 O\n0.269174 0.461933 0.820258 O\n0.939433 0.201429 0.674723 O\n0.549421 0.177626 0.664865 O\n0.257922 0.853716 0.593491 O\n0.730672 0.593308 0.532275 O\n0.230672 0.406692 0.467725 O\n0.757922 0.146284 0.406509 O\n0.049421 0.822374 0.335135 O\n0.439433 0.798571 0.325277 O\n0.769174 0.538067 0.179742 O\n0.755932 0.943444 0.132861 O\n0.251749 0.315466 0.048428 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-O-Sn",
"density": 3.1966315420782796,
"density_atomic": 0.062166438896365306,
"volume": 353.8886960643692,
"volume_molar": 9.687125186693132,
"formula_full": "Na2 Sn2 As2 C2 O14",
"formula_reduced": "NaSnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -149.30303139,
"energy_per_atom": -6.786501426818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.68503139,
"band_gap": 1.7495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.856000Z",
"spacegroup": 4
}
]
}