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{
"id": "mp-570351",
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{
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"nsites": 19,
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"elements": [
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"density_atomic": 0.037749531081903744,
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"formula_full": "Nd12 Co6 Sn1",
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"updated_at": "2021-11-28T01:37:32.951000Z",
"spacegroup": 204
},
{
"id": "mp-1105178",
"created_at": "2022-09-04T14:40:27.566383Z",
"structure_string": "Er4 Sn10\n1.0\n4.387619 0.000000 0.000000\n0.000000 4.422730 0.000000\n0.000000 0.000000 19.110491\nEr Sn\n4 10\ndirect\n0.500000 0.000000 0.200447 Er\n0.000000 0.500000 0.799553 Er\n0.500000 0.500000 0.628897 Er\n0.000000 0.000000 0.371103 Er\n0.500000 0.500000 0.923142 Sn\n0.000000 0.000000 0.076858 Sn\n0.500000 0.500000 0.076745 Sn\n0.000000 0.000000 0.923255 Sn\n0.500000 0.000000 0.767405 Sn\n0.000000 0.500000 0.232595 Sn\n0.500000 0.500000 0.340897 Sn\n0.000000 0.000000 0.659103 Sn\n0.500000 0.000000 0.500531 Sn\n0.000000 0.500000 0.499469 Sn\n",
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"density": 8.311276111215223,
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"volume": 370.84393535711797,
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"formula_full": "Er4 Sn10",
"formula_reduced": "Er2Sn5",
"formula_anonymous": "A2B5",
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"updated_at": "2021-11-28T01:34:48.318000Z",
"spacegroup": 59
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{
"id": "mp-1195",
"created_at": "2022-09-04T14:46:53.959949Z",
"structure_string": "Ba6 P28\n1.0\n13.250059 0.000000 0.000000\n0.000000 6.568550 0.000000\n0.000000 6.501160 10.347661\nBa P\n6 28\ndirect\n0.652757 0.182783 0.612424 Ba\n0.152757 0.817217 0.887576 Ba\n0.347243 0.817217 0.387576 Ba\n0.847243 0.182783 0.112424 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.847361 0.049442 0.848257 P\n0.347361 0.950558 0.651743 P\n0.152639 0.950558 0.151743 P\n0.652639 0.049442 0.348257 P\n0.487222 0.723725 0.686985 P\n0.987222 0.276275 0.813015 P\n0.682165 0.612957 0.053837 P\n0.182165 0.387043 0.446163 P\n0.317835 0.387043 0.946163 P\n0.817835 0.612957 0.553837 P\n0.587975 0.295577 0.143151 P\n0.087975 0.704423 0.356849 P\n0.412025 0.704423 0.856849 P\n0.912025 0.295577 0.643151 P\n0.714543 0.624703 0.226998 P\n0.214543 0.375297 0.273002 P\n0.285457 0.375297 0.773002 P\n0.785457 0.624703 0.726998 P\n0.563864 0.588669 0.313813 P\n0.063864 0.411331 0.186187 P\n0.436136 0.411331 0.686187 P\n0.936136 0.588669 0.813813 P\n0.775657 0.259728 0.355733 P\n0.275657 0.740272 0.144267 P\n0.224343 0.740272 0.644267 P\n0.724343 0.259728 0.855733 P\n0.012778 0.723725 0.186985 P\n0.512778 0.276275 0.313015 P\n",
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"volume": 900.5949649441286,
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"formula_full": "Ba6 P28",
"formula_reduced": "Ba3P14",
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"energy": -180.35384424,
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"spacegroup": 14
},
{
"id": "mp-569939",
"created_at": "2022-09-04T14:41:10.880452Z",
"structure_string": "Ag2 Bi4 Se6 Cl2\n1.0\n4.149315 0.000000 0.000000\n0.000000 8.150123 0.000000\n0.000000 2.773238 10.965373\nAg Bi Se Cl\n2 4 6 2\ndirect\n0.750000 0.047113 0.587058 Ag\n0.250000 0.952887 0.412942 Ag\n0.250000 0.809003 0.934253 Bi\n0.750000 0.190997 0.065747 Bi\n0.750000 0.532653 0.656275 Bi\n0.250000 0.467347 0.343725 Bi\n0.250000 0.795912 0.665503 Se\n0.250000 0.955560 0.150138 Se\n0.250000 0.309768 0.587890 Se\n0.750000 0.690232 0.412110 Se\n0.750000 0.204088 0.334497 Se\n0.750000 0.044440 0.849862 Se\n0.250000 0.403361 0.902062 Cl\n0.750000 0.596639 0.097938 Cl\n",
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],
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"formula_full": "Ag2 Bi4 Se6 Cl2",
"formula_reduced": "AgBi2Se3Cl",
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},
{
"id": "mp-1099105",
"created_at": "2022-09-04T14:44:10.855924Z",
"structure_string": "Ba1 Ce1 Mg14\n1.0\n3.509662 -5.684498 0.000000\n3.509662 5.684498 0.000000\n0.000000 0.000000 10.620713\nBa Ce Mg\n1 1 14\ndirect\n0.340600 0.659400 0.500000 Ba\n0.844766 0.155234 0.500000 Ce\n0.831807 0.168193 0.000000 Mg\n0.333967 0.666033 0.000000 Mg\n0.339404 0.164367 0.500000 Mg\n0.338692 0.167689 0.000000 Mg\n0.835633 0.660596 0.500000 Mg\n0.832311 0.661308 0.000000 Mg\n0.154980 0.320705 0.227295 Mg\n0.154980 0.320705 0.772705 Mg\n0.679295 0.845020 0.227295 Mg\n0.679295 0.845020 0.772705 Mg\n0.662418 0.337582 0.249416 Mg\n0.662418 0.337582 0.750584 Mg\n0.154721 0.845279 0.235506 Mg\n0.154721 0.845279 0.764494 Mg\n",
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"density": 2.4204424353162084,
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"formula_full": "Ba1 Ce1 Mg14",
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{
"id": "mp-1209298",
"created_at": "2022-09-04T14:44:29.084973Z",
"structure_string": "Rb2 P30\n1.0\n7.609287 0.000000 0.000000\n-3.509183 -8.831599 0.000000\n-2.579229 0.641997 -12.611354\nRb P\n2 30\ndirect\n0.215397 0.210021 0.001925 Rb\n0.784603 0.789979 0.998075 Rb\n0.010607 0.432417 0.811274 P\n0.989393 0.567583 0.188726 P\n0.297420 0.878526 0.189267 P\n0.702580 0.121474 0.810733 P\n0.120721 0.762462 0.304855 P\n0.879279 0.237538 0.695145 P\n0.334074 0.690528 0.429110 P\n0.665926 0.309472 0.570890 P\n0.199450 0.590032 0.715985 P\n0.800550 0.409968 0.284015 P\n0.007207 0.339005 0.405213 P\n0.992793 0.660995 0.594787 P\n0.521262 0.262923 0.805822 P\n0.478738 0.737077 0.194178 P\n0.312757 0.983333 0.594197 P\n0.687243 0.016667 0.405803 P\n0.293820 0.463390 0.368824 P\n0.706180 0.536610 0.631176 P\n0.039483 0.892451 0.655594 P\n0.960517 0.107549 0.344406 P\n0.757771 0.501773 0.805077 P\n0.242229 0.498227 0.194923 P\n0.603475 0.773286 0.367738 P\n0.396525 0.226714 0.632262 P\n0.519885 0.911894 0.714599 P\n0.480115 0.088106 0.285401 P\n0.125944 0.893972 0.825519 P\n0.874056 0.106028 0.174481 P\n0.337274 0.792018 0.829779 P\n0.662726 0.207982 0.170221 P\n",
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{
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"structure_string": "Ba2 Zn4 Sn4\n1.0\n4.815985 0.000000 0.000000\n0.000000 4.815985 0.000000\n0.000000 0.000000 11.418750\nBa Zn Sn\n2 4 4\ndirect\n0.000000 0.500000 0.758162 Ba\n0.500000 0.000000 0.241838 Ba\n0.000000 0.500000 0.364339 Zn\n0.500000 0.000000 0.635661 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.872561 Sn\n0.000000 0.500000 0.127439 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n",
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{
"id": "mp-1078445",
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{
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{
"id": "mp-17148",
"created_at": "2022-09-04T14:40:41.075244Z",
"structure_string": "Na12 Ga4 Se12\n1.0\n7.349765 0.000000 0.000000\n0.000000 7.575683 0.000000\n0.000000 7.486822 13.318126\nNa Ga Se\n12 4 12\ndirect\n0.029201 0.940473 0.286967 Na\n0.529201 0.059527 0.213033 Na\n0.970799 0.059527 0.713033 Na\n0.470799 0.940473 0.786967 Na\n0.003534 0.727910 0.106520 Na\n0.503534 0.272090 0.393480 Na\n0.996466 0.272090 0.893480 Na\n0.496466 0.727910 0.606520 Na\n0.003640 0.314250 0.395327 Na\n0.503640 0.685750 0.104673 Na\n0.996360 0.685750 0.604673 Na\n0.496360 0.314250 0.895327 Na\n0.644340 0.666557 0.417897 Ga\n0.144340 0.333443 0.082103 Ga\n0.355660 0.333443 0.582103 Ga\n0.855660 0.666557 0.917897 Ga\n0.804668 0.345775 0.073514 Se\n0.304668 0.654225 0.426486 Se\n0.195332 0.654225 0.926486 Se\n0.695332 0.345775 0.573514 Se\n0.248629 0.344296 0.228418 Se\n0.748629 0.655704 0.271582 Se\n0.751371 0.655704 0.771582 Se\n0.251371 0.344296 0.728418 Se\n0.760515 0.950564 0.428934 Se\n0.260515 0.049436 0.071066 Se\n0.239485 0.049436 0.571066 Se\n0.739485 0.950564 0.928934 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Se"
],
"chemical_system": "Ga-Na-Se",
"density": 3.3640642785875534,
"density_atomic": 0.03775892880494699,
"volume": 741.5464602992546,
"volume_molar": 15.948918442863798,
"formula_full": "Na12 Ga4 Se12",
"formula_reduced": "Na3GaSe3",
"formula_anonymous": "AB3C3",
"energy": -102.65979649,
"energy_per_atom": -3.666421303214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.99579649,
"band_gap": 2.0844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.632000Z",
"spacegroup": 14
},
{
"id": "mp-601401",
"created_at": "2022-09-04T14:45:31.823539Z",
"structure_string": "K4 C4 S4 N4\n1.0\n6.753785 0.000000 0.000000\n0.000000 7.832215 0.000000\n0.000000 0.000000 8.010559\nK C S N\n4 4 4 4\ndirect\n0.250000 0.256088 0.497317 K\n0.750000 0.256088 0.002683 K\n0.750000 0.743912 0.502683 K\n0.250000 0.743912 0.997317 K\n0.750000 0.688045 0.062526 C\n0.250000 0.311955 0.937474 C\n0.250000 0.688045 0.437474 C\n0.750000 0.311955 0.562526 C\n0.750000 0.830983 0.912026 S\n0.750000 0.169017 0.412026 S\n0.250000 0.830983 0.587974 S\n0.250000 0.169017 0.087974 S\n0.750000 0.414439 0.673661 N\n0.750000 0.585561 0.173661 N\n0.250000 0.414439 0.826339 N\n0.250000 0.585561 0.326339 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"C",
"S",
"N"
],
"chemical_system": "C-K-N-S",
"density": 1.5233316185452173,
"density_atomic": 0.037759421095786165,
"volume": 423.7353099088045,
"volume_molar": 15.948710507831521,
"formula_full": "K4 C4 S4 N4",
"formula_reduced": "KCSN",
"formula_anonymous": "ABCD",
"energy": -100.93542664,
"energy_per_atom": -6.308464165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.47942664,
"band_gap": 4.0327,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.331000Z",
"spacegroup": 57
}
]
}