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{
"id": "mp-1177895",
"created_at": "2022-09-04T14:39:45.336655Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n9.211028 -0.186136 0.299807\n-0.203772 8.284144 0.072704\n3.878503 4.082446 6.228178\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.138506 0.078919 0.582578 Li\n0.612739 0.782987 0.668353 Li\n0.961090 0.989274 0.193177 Li\n0.854727 0.241120 0.833336 Li\n0.554261 0.857678 0.293132 Mn\n0.426189 0.147366 0.722235 Mn\n0.048436 0.365863 0.294208 V\n0.951249 0.645821 0.706322 V\n0.245157 0.044936 0.211437 P\n0.240787 0.460426 0.499375 P\n0.249375 0.757698 0.782752 P\n0.750611 0.251379 0.226769 P\n0.752179 0.530497 0.517676 P\n0.744585 0.951671 0.799372 P\n0.085865 0.836553 0.397055 O\n0.241437 0.110900 0.006971 O\n0.187005 0.182397 0.287492 O\n0.193219 0.487182 0.331586 O\n0.084883 0.468385 0.681456 O\n0.121356 0.799543 0.707887 O\n0.415915 0.027972 0.185923 O\n0.249673 0.255534 0.609234 O\n0.415014 0.621913 0.372158 O\n0.184280 0.543202 0.977621 O\n0.264289 0.897498 0.848690 O\n0.433143 0.796304 0.591762 O\n0.575804 0.215627 0.416636 O\n0.737543 0.107820 0.158944 O\n0.824279 0.462860 0.018360 O\n0.568042 0.380472 0.647788 O\n0.748600 0.741234 0.417362 O\n0.584662 0.966235 0.790664 O\n0.890785 0.209518 0.283044 O\n0.893667 0.514527 0.332085 O\n0.800350 0.485188 0.687824 O\n0.793007 0.795023 0.750157 O\n0.724685 0.899025 0.013835 O\n0.906828 0.152071 0.626795 O\n",
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{
"id": "mp-972650",
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"structure_string": "Sm1 Dy1 Rh2\n1.0\n0.000000 3.469642 3.469642\n3.469642 0.000000 3.469642\n3.469642 3.469642 0.000000\nSm Dy Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"formula_full": "Sm1 Dy1 Rh2",
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{
"id": "mp-1187023",
"created_at": "2022-09-04T14:40:09.303500Z",
"structure_string": "Sn3 Ge1\n1.0\n4.685681 0.000000 0.000000\n0.000000 4.685681 0.000000\n0.000000 0.000000 4.685681\nSn Ge\n3 1\ndirect\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Ge\n",
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"spacegroup": 221
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{
"id": "mp-1035359",
"created_at": "2022-09-04T14:39:45.332329Z",
"structure_string": "Mg14 Nb1 Cu1 O16\n1.0\n8.638389 0.000000 0.000000\n0.000000 8.638389 0.000000\n0.000000 0.000000 4.256086\nMg Nb Cu O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.244899 0.500000 Mg\n0.000000 0.755101 0.500000 Mg\n0.500000 0.239894 0.500000 Mg\n0.500000 0.760106 0.500000 Mg\n0.244899 0.000000 0.500000 Mg\n0.239894 0.500000 0.500000 Mg\n0.755101 0.000000 0.500000 Mg\n0.760106 0.500000 0.500000 Mg\n0.242137 0.242137 0.000000 Mg\n0.242137 0.757863 0.000000 Mg\n0.757863 0.242137 0.000000 Mg\n0.757863 0.757863 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Cu\n0.264668 0.000000 0.000000 O\n0.246200 0.500000 0.000000 O\n0.735332 0.000000 0.000000 O\n0.753800 0.500000 0.000000 O\n0.251517 0.251517 0.500000 O\n0.251517 0.748483 0.500000 O\n0.748483 0.251517 0.500000 O\n0.748483 0.748483 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.264668 0.000000 O\n0.000000 0.735332 0.000000 O\n0.500000 0.246200 0.000000 O\n0.500000 0.753800 0.000000 O\n",
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"spacegroup": 123
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{
"id": "mp-1218158",
"created_at": "2022-09-04T14:39:45.332407Z",
"structure_string": "Ta4 In1 Bi3 O16\n1.0\n0.037829 5.516449 0.029491\n-7.629004 0.414241 -1.646043\n-0.070329 0.050467 7.744261\nTa In Bi O\n4 1 3 16\ndirect\n0.752793 0.330884 0.190820 Ta\n0.243137 0.673018 0.814906 Ta\n0.226762 0.659167 0.310076 Ta\n0.776550 0.344249 0.690305 Ta\n0.709086 0.845835 0.123248 In\n0.288972 0.171738 0.888421 Bi\n0.236341 0.118218 0.375364 Bi\n0.754925 0.882370 0.618119 Bi\n0.086673 0.444624 0.779675 O\n0.929736 0.551773 0.208813 O\n0.541832 0.154440 0.632020 O\n0.476359 0.844398 0.361465 O\n0.687624 0.336253 0.947961 O\n0.356299 0.677219 0.053714 O\n0.553842 0.540255 0.705194 O\n0.435965 0.453277 0.294787 O\n0.551191 0.109461 0.165913 O\n0.422739 0.892510 0.819055 O\n0.000992 0.107419 0.685481 O\n0.995938 0.886941 0.316401 O\n0.033095 0.167631 0.128028 O\n0.929753 0.798770 0.889974 O\n0.861431 0.322688 0.442485 O\n0.147965 0.686865 0.557773 O\n",
"nsites": 24,
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],
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"formula_full": "Ta4 In1 Bi3 O16",
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{
"id": "mp-1043161",
"created_at": "2022-09-04T14:39:45.345999Z",
"structure_string": "Mg2 Mn4 O10\n1.0\n1.858219 -4.887611 0.000000\n1.858219 4.887611 0.000000\n0.000000 0.000000 11.355741\nMg Mn O\n2 4 10\ndirect\n0.099618 0.900382 0.750000 Mg\n0.900382 0.099618 0.250000 Mg\n0.787599 0.212401 0.598470 Mn\n0.212401 0.787599 0.401530 Mn\n0.212401 0.787599 0.098470 Mn\n0.787599 0.212401 0.901530 Mn\n0.300087 0.699913 0.250000 O\n0.699913 0.300087 0.750000 O\n0.760457 0.239543 0.079405 O\n0.239543 0.760457 0.920595 O\n0.239543 0.760457 0.579405 O\n0.760457 0.239543 0.420595 O\n0.961374 0.038626 0.623375 O\n0.038626 0.961374 0.376625 O\n0.961374 0.038626 0.876625 O\n0.038626 0.961374 0.123375 O\n",
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],
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"density": 3.4483801000914176,
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"formula_full": "Mg2 Mn4 O10",
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{
"id": "mp-1028022",
"created_at": "2022-09-04T14:39:45.347655Z",
"structure_string": "Y1 Mg14 C1\n1.0\n6.567834 0.357159 0.000000\n-2.974608 5.152171 0.000000\n0.000000 0.000000 10.358151\nY Mg C\n1 14 1\ndirect\n0.102911 0.301455 0.125000 Y\n0.151316 0.325657 0.625000 Mg\n0.133143 0.816571 0.625000 Mg\n0.571933 0.269185 0.125000 Mg\n0.654929 0.330358 0.625000 Mg\n0.571933 0.802747 0.125000 Mg\n0.654929 0.824570 0.625000 Mg\n0.341663 0.174462 0.382257 Mg\n0.341663 0.174462 0.867743 Mg\n0.341663 0.667202 0.382257 Mg\n0.341663 0.667202 0.867743 Mg\n0.826397 0.163199 0.380834 Mg\n0.826397 0.163199 0.869166 Mg\n0.943002 0.721502 0.272099 Mg\n0.943002 0.721502 0.977901 Mg\n0.253456 0.876727 0.125000 C\n",
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{
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{
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{
"id": "mp-766488",
"created_at": "2022-09-04T14:39:45.355259Z",
"structure_string": "Li6 Mn6 B8 O24\n1.0\n9.077719 0.000000 0.000000\n0.000000 5.346526 0.000000\n0.000000 4.930161 9.608853\nLi Mn B O\n6 6 8 24\ndirect\n0.235126 0.514552 0.338298 Li\n0.906191 0.445008 0.371173 Li\n0.428608 0.539470 0.124183 Li\n0.764874 0.514552 0.838298 Li\n0.093809 0.445008 0.871173 Li\n0.571392 0.539470 0.624183 Li\n0.577872 0.987814 0.875159 Mn\n0.243363 0.943567 0.882538 Mn\n0.052247 0.013975 0.622700 Mn\n0.422128 0.987814 0.375159 Mn\n0.756637 0.943567 0.382538 Mn\n0.947753 0.013975 0.122700 Mn\n0.573659 0.446491 0.379849 B\n0.903816 0.961390 0.873131 B\n0.066654 0.560488 0.106650 B\n0.413036 0.019343 0.644126 B\n0.096184 0.961390 0.373131 B\n0.426341 0.446491 0.879849 B\n0.586964 0.019343 0.144126 B\n0.933346 0.560488 0.606650 B\n0.571973 0.866434 0.071085 O\n0.931305 0.332695 0.582118 O\n0.193135 0.729470 0.079810 O\n0.535727 0.122769 0.681431 O\n0.272481 0.062992 0.684483 O\n0.942799 0.627324 0.159518 O\n0.435233 0.384982 0.344051 O\n0.698714 0.303129 0.383740 O\n0.778355 0.840681 0.862553 O\n0.036151 0.877293 0.830819 O\n0.085082 0.166499 0.419285 O\n0.421075 0.674311 0.912483 O\n0.068695 0.332695 0.082118 O\n0.428027 0.866434 0.571085 O\n0.806865 0.729470 0.579810 O\n0.464273 0.122769 0.181431 O\n0.727519 0.062992 0.184483 O\n0.057201 0.627324 0.659518 O\n0.564767 0.384982 0.844051 O\n0.221645 0.840681 0.362553 O\n0.963849 0.877293 0.330819 O\n0.301286 0.303129 0.883740 O\n0.578925 0.674311 0.412483 O\n0.914918 0.166499 0.919285 O\n",
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{
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"structure_string": "H8 Se4 O12\n1.0\n5.114273 0.000000 0.000000\n0.000000 6.198194 0.000000\n0.000000 0.000000 9.338694\nH Se O\n8 4 12\ndirect\n0.092102 0.689876 0.295709 H\n0.592102 0.810124 0.704291 H\n0.907898 0.189876 0.204291 H\n0.407898 0.310124 0.795709 H\n0.435567 0.555505 0.133560 H\n0.935567 0.944495 0.866440 H\n0.564433 0.055505 0.366440 H\n0.064433 0.444495 0.633560 H\n0.137803 0.991177 0.452844 Se\n0.637803 0.508823 0.547156 Se\n0.862197 0.491177 0.047156 Se\n0.362197 0.008823 0.952844 Se\n0.888860 0.118149 0.370064 O\n0.118638 0.928822 0.827738 O\n0.881362 0.428822 0.672262 O\n0.381362 0.071178 0.327738 O\n0.397253 0.286181 0.904073 O\n0.897253 0.213819 0.095927 O\n0.602747 0.786181 0.595927 O\n0.102747 0.713819 0.404073 O\n0.111140 0.618149 0.129936 O\n0.611140 0.881851 0.870064 O\n0.618638 0.571178 0.172262 O\n0.388860 0.381851 0.629936 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se",
"density": 2.89385195843384,
"density_atomic": 0.08107295902391885,
"volume": 296.0296538938379,
"volume_molar": 7.428051020344892,
"formula_full": "H8 Se4 O12",
"formula_reduced": "H2SeO3",
"formula_anonymous": "AB2C3",
"energy": -129.64761133000002,
"energy_per_atom": -5.401983805416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.40361133,
"band_gap": 4.4855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.406000Z",
"spacegroup": 19
},
{
"id": "mp-780171",
"created_at": "2022-09-04T14:39:45.345314Z",
"structure_string": "Hg4 H40 N8 Cl16 O4\n1.0\n8.621605 0.000000 0.000000\n0.000000 9.299652 0.000000\n0.000000 0.000000 11.964803\nHg H N Cl O\n4 40 8 16 4\ndirect\n0.000000 0.278579 0.000000 Hg\n0.000000 0.721421 0.000000 Hg\n0.500000 0.721421 0.500000 Hg\n0.500000 0.278579 0.500000 Hg\n0.039519 0.500000 0.675760 H\n0.033973 0.089524 0.298420 H\n0.033973 0.910476 0.298420 H\n0.085489 0.196754 0.521953 H\n0.085489 0.803246 0.521953 H\n0.098582 0.409415 0.389965 H\n0.098582 0.590585 0.389965 H\n0.140390 0.500000 0.268100 H\n0.166978 0.000000 0.378130 H\n0.176594 0.000000 0.233714 H\n0.323406 0.000000 0.733714 H\n0.333022 0.000000 0.878130 H\n0.359610 0.500000 0.768100 H\n0.401418 0.409415 0.889965 H\n0.401418 0.590585 0.889965 H\n0.414511 0.196754 0.021953 H\n0.414511 0.803246 0.021953 H\n0.466027 0.089524 0.798420 H\n0.466027 0.910476 0.798420 H\n0.460481 0.500000 0.175760 H\n0.539519 0.500000 0.824240 H\n0.533973 0.089524 0.201580 H\n0.533973 0.910476 0.201580 H\n0.585489 0.196754 0.978047 H\n0.585489 0.803246 0.978047 H\n0.598582 0.409415 0.110035 H\n0.598582 0.590585 0.110035 H\n0.640390 0.500000 0.231900 H\n0.666978 0.000000 0.121870 H\n0.676594 0.000000 0.266286 H\n0.823406 0.000000 0.766286 H\n0.833022 0.000000 0.621870 H\n0.859610 0.500000 0.731900 H\n0.901418 0.409415 0.610035 H\n0.901418 0.590585 0.610035 H\n0.914511 0.196754 0.478047 H\n0.914511 0.803246 0.478047 H\n0.966027 0.089524 0.701580 H\n0.966027 0.910476 0.701580 H\n0.960481 0.500000 0.324240 H\n0.077165 0.500000 0.342447 N\n0.104248 0.000000 0.303576 N\n0.395752 0.000000 0.803576 N\n0.422835 0.500000 0.842447 N\n0.577165 0.500000 0.157553 N\n0.604248 0.000000 0.196424 N\n0.895752 0.000000 0.696424 N\n0.922835 0.500000 0.657553 N\n0.117334 0.249318 0.818977 Cl\n0.117334 0.750682 0.818977 Cl\n0.201715 0.500000 0.079756 Cl\n0.241748 0.000000 0.557958 Cl\n0.258252 0.000000 0.057958 Cl\n0.298285 0.500000 0.579756 Cl\n0.382666 0.249318 0.318977 Cl\n0.382666 0.750682 0.318977 Cl\n0.617334 0.249318 0.681023 Cl\n0.617334 0.750682 0.681023 Cl\n0.701715 0.500000 0.420244 Cl\n0.741748 0.000000 0.942042 Cl\n0.758252 0.000000 0.442042 Cl\n0.798285 0.500000 0.920244 Cl\n0.882666 0.249318 0.181023 Cl\n0.882666 0.750682 0.181023 Cl\n0.000000 0.261718 0.500000 O\n0.000000 0.738282 0.500000 O\n0.500000 0.738282 0.000000 O\n0.500000 0.261718 0.000000 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
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"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Hg-N-O",
"density": 2.745273110395721,
"density_atomic": 0.07505370313635545,
"volume": 959.3130917097112,
"volume_molar": 8.02377565442593,
"formula_full": "Hg4 H40 N8 Cl16 O4",
"formula_reduced": "HgH10N2Cl4O",
"formula_anonymous": "ABC2D4E10",
"energy": -316.83027203999995,
"energy_per_atom": -4.400420444999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.3702720399999,
"band_gap": 2.8622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.121000Z",
"spacegroup": 55
}
]
}