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{
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"results": [
{
"id": "mp-1079657",
"created_at": "2022-09-04T14:42:01.377604Z",
"structure_string": "Ge1 N2 F6\n1.0\n2.587669 -4.481974 0.000000\n2.587669 4.481974 0.000000\n0.000000 0.000000 4.963346\nGe N F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.286724 N\n0.666667 0.333333 0.713276 N\n0.162645 0.325291 0.781156 F\n0.162645 0.837355 0.781156 F\n0.674709 0.837355 0.781156 F\n0.837355 0.674709 0.218844 F\n0.837355 0.162645 0.218844 F\n0.325291 0.162645 0.218844 F\n",
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"formula_full": "Ge1 N2 F6",
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"energy": -36.416384820000005,
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"spacegroup": 164
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{
"id": "mp-3469",
"created_at": "2022-09-04T14:42:06.111436Z",
"structure_string": "Zr2 Ni4 Sb2\n1.0\n2.117608 -3.667805 0.000000\n2.117608 3.667805 0.000000\n0.000000 0.000000 8.306772\nZr Ni Sb\n2 4 2\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.404184 Ni\n0.333333 0.666667 0.904184 Ni\n0.666667 0.333333 0.095816 Ni\n0.333333 0.666667 0.595816 Ni\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 8,
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"elements": [
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"Ni",
"Sb"
],
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"density": 8.502891843827832,
"density_atomic": 0.06199774504076354,
"volume": 129.0369511784662,
"volume_molar": 9.713483540474643,
"formula_full": "Zr2 Ni4 Sb2",
"formula_reduced": "ZrNi2Sb",
"formula_anonymous": "ABC2",
"energy": -53.31859398,
"energy_per_atom": -6.6648242475,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:31.261000Z",
"spacegroup": 194
},
{
"id": "mp-574199",
"created_at": "2022-09-04T14:42:03.329423Z",
"structure_string": "Sm1 Ni2 P2\n1.0\n-1.959352 1.959352 4.738230\n1.959352 -1.959352 4.738230\n1.959352 1.959352 -4.738230\nSm Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.374489 0.374489 0.000000 P\n0.625511 0.625511 0.000000 P\n",
"nsites": 5,
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"elements": [
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"Ni",
"P"
],
"chemical_system": "Ni-P-Sm",
"density": 7.5241857651421595,
"density_atomic": 0.06871775232280483,
"volume": 72.76140198113971,
"volume_molar": 8.763588092507323,
"formula_full": "Sm1 Ni2 P2",
"formula_reduced": "Sm(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -32.13048709,
"energy_per_atom": -6.426097418,
"energy_above_hull": null,
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"energy_uncorrected": -32.13048709,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:32.082000Z",
"spacegroup": 139
},
{
"id": "mp-28883",
"created_at": "2022-09-04T14:42:00.217699Z",
"structure_string": "Ge2 P4 O14\n1.0\n4.727443 0.000000 0.000000\n-1.798546 6.573463 0.000000\n-0.391435 -0.335087 7.863449\nGe P O\n2 4 14\ndirect\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.888161 0.254222 0.310287 P\n0.111839 0.745778 0.689713 P\n0.480837 0.860842 0.236422 P\n0.519163 0.139158 0.763578 P\n0.207474 0.933188 0.191752 O\n0.792526 0.066812 0.808248 O\n0.153337 0.294956 0.437792 O\n0.846663 0.705044 0.562208 O\n0.695615 0.033415 0.361801 O\n0.304385 0.966585 0.638199 O\n0.300481 0.595733 0.675042 O\n0.699519 0.404267 0.324958 O\n0.612858 0.327953 0.659575 O\n0.387142 0.672047 0.340425 O\n0.041161 0.765256 0.876601 O\n0.958839 0.234744 0.123399 O\n0.350786 0.168271 0.919522 O\n0.649214 0.831729 0.080478 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ge",
"P",
"O"
],
"chemical_system": "Ge-O-P",
"density": 3.351268291882995,
"density_atomic": 0.0818457998612208,
"volume": 244.36195912206074,
"volume_molar": 7.357910571112079,
"formula_full": "Ge2 P4 O14",
"formula_reduced": "GeP2O7",
"formula_anonymous": "AB2C7",
"energy": -149.78267531999998,
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"updated_at": "2021-11-28T01:35:35.517000Z",
"spacegroup": 2
},
{
"id": "mp-397",
"created_at": "2022-09-04T14:42:06.128849Z",
"structure_string": "K2 Cd26\n1.0\n0.000000 7.054920 7.054920\n7.054920 0.000000 7.054920\n7.054920 7.054920 0.000000\nK Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.440943 0.198537 0.801463 Cd\n0.940943 0.698537 0.059057 Cd\n0.698537 0.940943 0.301463 Cd\n0.301463 0.698537 0.940943 Cd\n0.940943 0.059057 0.301463 Cd\n0.698537 0.059057 0.940943 Cd\n0.301463 0.940943 0.059057 Cd\n0.801463 0.440943 0.198537 Cd\n0.198537 0.801463 0.440943 Cd\n0.440943 0.559057 0.198537 Cd\n0.440943 0.801463 0.559057 Cd\n0.198537 0.559057 0.801463 Cd\n0.559057 0.440943 0.801463 Cd\n0.559057 0.198537 0.440943 Cd\n0.801463 0.198537 0.559057 Cd\n0.059057 0.940943 0.698537 Cd\n0.059057 0.301463 0.940943 Cd\n0.940943 0.301463 0.698537 Cd\n0.059057 0.698537 0.301463 Cd\n0.301463 0.059057 0.698537 Cd\n0.698537 0.301463 0.059057 Cd\n0.198537 0.440943 0.559057 Cd\n0.801463 0.559057 0.440943 Cd\n0.559057 0.801463 0.198537 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"K",
"Cd"
],
"chemical_system": "Cd-K",
"density": 7.0956441451456325,
"density_atomic": 0.03987050674730513,
"volume": 702.273491968911,
"volume_molar": 15.104249359476828,
"formula_full": "K2 Cd26",
"formula_reduced": "KCd13",
"formula_anonymous": "AB13",
"energy": -27.46462856,
"energy_per_atom": -0.9808795914285715,
"energy_above_hull": null,
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"energy_uncorrected": -27.46462856,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.979000Z",
"spacegroup": 226
},
{
"id": "mp-27440",
"created_at": "2022-09-04T14:42:06.139409Z",
"structure_string": "Zr2 Cl2\n1.0\n9.906595 -1.726876 0.000000\n9.906595 1.726876 0.000000\n9.605573 0.000000 2.975850\nZr Cl\n2 2\ndirect\n0.626608 0.626608 0.626608 Zr\n0.373392 0.373392 0.373392 Zr\n0.900824 0.900824 0.900824 Cl\n0.099176 0.099176 0.099176 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 4.1319044352272565,
"density_atomic": 0.039285600581645985,
"volume": 101.81847650990927,
"volume_molar": 15.32912993778568,
"formula_full": "Zr2 Cl2",
"formula_reduced": "ZrCl",
"formula_anonymous": "AB",
"energy": -27.15269594,
"energy_per_atom": -6.788173985,
"energy_above_hull": null,
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"energy_uncorrected": -25.92469594,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.106000Z",
"spacegroup": 166
},
{
"id": "mp-709400",
"created_at": "2022-09-04T14:42:03.366461Z",
"structure_string": "Hg4 H16 C16 Br16 N8\n1.0\n12.294878 0.000000 0.000000\n0.000000 8.869909 0.000000\n0.000000 8.880104 14.977265\nHg H C Br N\n4 16 16 16 8\ndirect\n0.847414 0.077904 0.598092 Hg\n0.652586 0.077904 0.098092 Hg\n0.152586 0.922096 0.401908 Hg\n0.347414 0.922096 0.901908 Hg\n0.738025 0.567240 0.418313 H\n0.761975 0.567240 0.918313 H\n0.261975 0.432760 0.581687 H\n0.238025 0.432760 0.081687 H\n0.687011 0.857550 0.487897 H\n0.812989 0.857550 0.987897 H\n0.312989 0.142450 0.512103 H\n0.187011 0.142450 0.012103 H\n0.196002 0.544211 0.342993 H\n0.303998 0.544211 0.842993 H\n0.803998 0.455789 0.657007 H\n0.696002 0.455789 0.157007 H\n0.969348 0.449906 0.389741 H\n0.530652 0.449906 0.889741 H\n0.030652 0.550094 0.610259 H\n0.469348 0.550094 0.110259 H\n0.646364 0.967588 0.341242 C\n0.853636 0.967588 0.841242 C\n0.353636 0.032412 0.658758 C\n0.146364 0.032412 0.158758 C\n0.563184 0.827111 0.400486 C\n0.936816 0.827111 0.900486 C\n0.436816 0.172889 0.599514 C\n0.063184 0.172889 0.099514 C\n0.995657 0.548104 0.241903 C\n0.504343 0.548104 0.741903 C\n0.004343 0.451896 0.758097 C\n0.495657 0.451896 0.258097 C\n0.003178 0.348083 0.296915 C\n0.496822 0.348083 0.796915 C\n0.996822 0.651917 0.703085 C\n0.503178 0.651917 0.203085 C\n0.009929 0.263839 0.555634 Br\n0.490071 0.263839 0.055634 Br\n0.990071 0.736161 0.444366 Br\n0.509929 0.736161 0.944366 Br\n0.683365 0.905319 0.621555 Br\n0.816635 0.905319 0.121555 Br\n0.316635 0.094681 0.378445 Br\n0.183365 0.094681 0.878445 Br\n0.706019 0.438511 0.396214 Br\n0.793981 0.438511 0.896214 Br\n0.293981 0.561489 0.603786 Br\n0.206019 0.561489 0.103786 Br\n0.705387 0.405220 0.632284 Br\n0.794613 0.405220 0.132284 Br\n0.294613 0.594780 0.367716 Br\n0.205387 0.594780 0.867716 Br\n0.648170 0.877070 0.430578 N\n0.851830 0.877070 0.930578 N\n0.351830 0.122930 0.569422 N\n0.148170 0.122930 0.069422 N\n0.983652 0.451547 0.330497 N\n0.516348 0.451547 0.830497 N\n0.016348 0.548453 0.669503 N\n0.483652 0.548453 0.169503 N\n",
"nsites": 60,
"nelements": 5,
"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 2.4411651449564187,
"density_atomic": 0.03673460280963111,
"volume": 1633.3373824929215,
"volume_molar": 16.393646043237226,
"formula_full": "Hg4 H16 C16 Br16 N8",
"formula_reduced": "HgH4C4(Br2N)2",
"formula_anonymous": "AB2C4D4E4",
"energy": -268.5614951,
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"updated_at": "2021-11-28T01:35:36.792000Z",
"spacegroup": 14
},
{
"id": "mp-574275",
"created_at": "2022-09-04T14:42:03.315437Z",
"structure_string": "Li85 Pb20\n1.0\n0.000000 9.974043 9.974043\n9.974043 0.000000 9.974043\n9.974043 9.974043 0.000000\nLi Pb\n85 20\ndirect\n0.433778 0.433778 0.698666 Li\n0.264719 0.578427 0.578427 Li\n0.808828 0.168988 0.511092 Li\n0.538440 0.269565 0.922429 Li\n0.016862 0.016862 0.670212 Li\n0.269565 0.922429 0.538440 Li\n0.578427 0.578427 0.264719 Li\n0.416309 0.068960 0.757366 Li\n0.840251 0.053250 0.053250 Li\n0.757366 0.416309 0.068960 Li\n0.053250 0.053250 0.840251 Li\n0.511092 0.808828 0.511092 Li\n0.433778 0.433778 0.433778 Li\n0.824588 0.824588 0.824588 Li\n0.757366 0.068960 0.757366 Li\n0.577946 0.577946 0.922054 Li\n0.757366 0.068960 0.416309 Li\n0.511092 0.168988 0.808828 Li\n0.922429 0.269565 0.538440 Li\n0.016862 0.670212 0.296063 Li\n0.922054 0.577946 0.922054 Li\n0.174289 0.825711 0.825711 Li\n0.824588 0.526237 0.824588 Li\n0.174289 0.825711 0.174289 Li\n0.670212 0.296063 0.016862 Li\n0.578427 0.578427 0.578427 Li\n0.053250 0.840251 0.053250 Li\n0.511092 0.511092 0.808828 Li\n0.053250 0.053250 0.053250 Li\n0.757366 0.416309 0.757366 Li\n0.166448 0.166448 0.166448 Li\n0.174289 0.174289 0.825711 Li\n0.016862 0.296063 0.016862 Li\n0.526237 0.824588 0.824588 Li\n0.757366 0.757366 0.068960 Li\n0.296063 0.016862 0.016862 Li\n0.166448 0.166448 0.500655 Li\n0.808828 0.511092 0.511092 Li\n0.433778 0.698666 0.433778 Li\n0.269565 0.922429 0.269565 Li\n0.824588 0.824588 0.526237 Li\n0.269565 0.269565 0.922429 Li\n0.500655 0.166448 0.166448 Li\n0.670212 0.016862 0.296063 Li\n0.511092 0.168988 0.511092 Li\n0.068960 0.757366 0.416309 Li\n0.016862 0.016862 0.296063 Li\n0.269565 0.269565 0.538440 Li\n0.416309 0.757366 0.068960 Li\n0.016862 0.670212 0.016862 Li\n0.305488 0.305488 0.305488 Li\n0.168988 0.511092 0.808828 Li\n0.922429 0.538440 0.269565 Li\n0.670212 0.016862 0.016862 Li\n0.577946 0.922054 0.577946 Li\n0.168988 0.511092 0.511092 Li\n0.068960 0.757366 0.757366 Li\n0.578427 0.264719 0.578427 Li\n0.166448 0.500655 0.166448 Li\n0.698666 0.433778 0.433778 Li\n0.168988 0.808828 0.511092 Li\n0.922054 0.922054 0.577946 Li\n0.016862 0.296063 0.670212 Li\n0.083537 0.305488 0.305488 Li\n0.757366 0.757366 0.416309 Li\n0.808828 0.511092 0.168988 Li\n0.296063 0.670212 0.016862 Li\n0.922054 0.577946 0.577946 Li\n0.305488 0.083537 0.305488 Li\n0.269565 0.538440 0.269565 Li\n0.296063 0.016862 0.670212 Li\n0.511092 0.808828 0.168988 Li\n0.750000 0.750000 0.750000 Li\n0.825711 0.174289 0.825711 Li\n0.825711 0.174289 0.174289 Li\n0.068960 0.416309 0.757366 Li\n0.825711 0.825711 0.174289 Li\n0.577946 0.922054 0.922054 Li\n0.416309 0.757366 0.757366 Li\n0.538440 0.922429 0.269565 Li\n0.269565 0.538440 0.922429 Li\n0.305488 0.305488 0.083537 Li\n0.538440 0.269565 0.269565 Li\n0.511092 0.511092 0.168988 Li\n0.922429 0.269565 0.269565 Li\n0.666475 0.000575 0.666475 Pb\n0.320818 0.679182 0.320818 Pb\n0.666475 0.666475 0.666475 Pb\n0.679182 0.320818 0.320818 Pb\n0.000575 0.666475 0.666475 Pb\n0.270412 0.909863 0.909863 Pb\n0.320818 0.320818 0.679182 Pb\n0.666475 0.666475 0.000575 Pb\n0.679182 0.679182 0.320818 Pb\n0.429319 0.070681 0.429319 Pb\n0.070681 0.070681 0.429319 Pb\n0.679182 0.320818 0.679182 Pb\n0.429319 0.429319 0.070681 Pb\n0.320818 0.679182 0.679182 Pb\n0.909863 0.909863 0.909863 Pb\n0.909863 0.270412 0.909863 Pb\n0.429319 0.070681 0.070681 Pb\n0.909863 0.909863 0.270412 Pb\n0.070681 0.429319 0.070681 Pb\n0.070681 0.429319 0.429319 Pb\n",
"nsites": 105,
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"elements": [
"Li",
"Pb"
],
"chemical_system": "Li-Pb",
"density": 3.961250168411217,
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"volume": 1984.4661909730596,
"volume_molar": 11.381652129048387,
"formula_full": "Li85 Pb20",
"formula_reduced": "Li17Pb4",
"formula_anonymous": "A4B17",
"energy": -266.98851726,
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"updated_at": "2021-11-28T01:35:34.748000Z",
"spacegroup": 216
},
{
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}