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{
"id": "mp-1104229",
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"structure_string": "Y2 Fe2 Cl4 O6\n1.0\n1.740913 8.857099 0.000000\n-1.740913 8.857099 0.000000\n0.000000 6.817360 8.655485\nY Fe Cl O\n2 2 4 6\ndirect\n0.614049 0.614049 0.136000 Y\n0.385951 0.385951 0.864000 Y\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.421776 0.421776 0.199768 Cl\n0.578224 0.578224 0.800232 Cl\n0.623841 0.623841 0.400885 Cl\n0.376159 0.376159 0.599115 Cl\n0.027270 0.027270 0.314330 O\n0.972730 0.972730 0.685670 O\n0.227862 0.227862 0.082191 O\n0.772138 0.772138 0.917809 O\n0.095454 0.095454 0.014604 O\n0.904546 0.904546 0.985396 O\n",
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{
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"structure_string": "Ho3 Ga8 Ag3\n1.0\n4.372019 0.000000 0.000000\n2.186010 -6.426485 4.770017\n2.186010 -6.426485 -4.770017\nHo Ga Ag\n3 8 3\ndirect\n0.500000 0.500000 0.500000 Ho\n0.204198 0.795802 0.795802 Ho\n0.795802 0.204198 0.204198 Ho\n0.357693 0.361549 0.923064 Ga\n0.642307 0.638451 0.076936 Ga\n0.357693 0.923064 0.361549 Ga\n0.642307 0.076936 0.638451 Ga\n0.157406 0.473495 0.211692 Ga\n0.842594 0.526505 0.788308 Ga\n0.157406 0.211692 0.473495 Ga\n0.842594 0.788308 0.526505 Ga\n0.500000 0.000000 0.000000 Ag\n0.000000 0.811300 0.188700 Ag\n0.000000 0.188700 0.811300 Ag\n",
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"formula_full": "Ho3 Ga8 Ag3",
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{
"id": "mp-1104232",
"created_at": "2022-09-04T14:39:09.639694Z",
"structure_string": "K3 Ca1 P2 O8\n1.0\n2.882278 5.053505 0.000000\n-2.882278 5.053505 0.000000\n0.000000 0.493243 7.523369\nK Ca P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.332098 0.332098 0.700181 K\n0.667902 0.667902 0.299819 K\n0.000000 0.000000 0.500000 Ca\n0.341465 0.341465 0.249899 P\n0.658535 0.658535 0.750101 P\n0.361887 0.361887 0.043479 O\n0.638113 0.638113 0.956521 O\n0.188720 0.188720 0.294899 O\n0.811280 0.811280 0.705102 O\n0.183897 0.624409 0.327671 O\n0.624409 0.183897 0.327671 O\n0.816103 0.375591 0.672329 O\n0.375591 0.816103 0.672329 O\n",
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"elements": [
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"chemical_system": "Ca-K-O-P",
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"formula_full": "K3 Ca1 P2 O8",
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{
"id": "mp-1104233",
"created_at": "2022-09-04T14:41:26.608698Z",
"structure_string": "Ce4 Te10\n1.0\n2.208666 -21.706198 0.000000\n2.208666 21.706198 0.000000\n0.000000 0.000000 4.417493\nCe Te\n4 10\ndirect\n0.903304 0.096696 0.750000 Ce\n0.096696 0.903304 0.250000 Ce\n0.692824 0.307176 0.750000 Ce\n0.307176 0.692824 0.250000 Ce\n0.041893 0.958107 0.750000 Te\n0.958107 0.041893 0.250000 Te\n0.457816 0.542184 0.750000 Te\n0.542184 0.457816 0.250000 Te\n0.249990 0.750010 0.750000 Te\n0.750010 0.249990 0.250000 Te\n0.826608 0.173392 0.750000 Te\n0.173392 0.826608 0.250000 Te\n0.618274 0.381726 0.750000 Te\n0.381726 0.618274 0.250000 Te\n",
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"formula_full": "Ce4 Te10",
"formula_reduced": "Ce2Te5",
"formula_anonymous": "A2B5",
"energy": -79.661101,
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{
"id": "mp-1104235",
"created_at": "2022-09-04T14:48:16.921597Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n4.138454 0.000000 0.000000\n0.574030 6.891192 0.000000\n0.519565 1.124004 7.067973\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.034917 0.038232 0.969164 Hg\n0.837547 0.596705 0.189294 H\n0.979316 0.392938 0.351345 H\n0.246371 0.665985 0.673045 H\n0.196566 0.432728 0.614888 H\n0.043583 0.987100 0.469152 C\n0.035282 0.662844 0.421936 C\n0.983006 0.857574 0.366018 N\n0.086987 0.119875 0.548061 N\n0.950530 0.541118 0.308966 N\n0.166725 0.581854 0.584129 N\n0.619312 0.282261 0.017986 Cl\n0.453370 0.788448 0.931278 Cl\n",
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"elements": [
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"density": 2.929234391038322,
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"formula_full": "Hg1 H4 C2 N4 Cl2",
"formula_reduced": "HgH4C2(N2Cl)2",
"formula_anonymous": "AB2C2D4E4",
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{
"id": "mp-1104237",
"created_at": "2022-09-04T14:40:05.271763Z",
"structure_string": "Nb7 Ni6\n1.0\n-2.472061 -4.281736 0.000000\n2.472061 -4.281736 0.000000\n0.000000 -2.854491 8.981503\nNb Ni\n7 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.164784 0.164784 0.505648 Nb\n0.835216 0.835216 0.494352 Nb\n0.346156 0.346156 0.961531 Nb\n0.653844 0.653844 0.038469 Nb\n0.451389 0.451389 0.645834 Nb\n0.548611 0.548611 0.354166 Nb\n0.583629 0.090270 0.235831 Ni\n0.090270 0.090270 0.235831 Ni\n0.090270 0.583629 0.235831 Ni\n0.416371 0.909730 0.764169 Ni\n0.909730 0.909730 0.764169 Ni\n0.909730 0.416371 0.764169 Ni\n",
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"density": 8.755432140591498,
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"volume": 190.13325554502134,
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"formula_full": "Nb7 Ni6",
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"spacegroup": 166
},
{
"id": "mp-1104238",
"created_at": "2022-09-04T14:40:13.068027Z",
"structure_string": "Tm3 Ga8 Ir3\n1.0\n-2.093826 4.978358 6.088659\n2.093826 -4.978358 6.088659\n2.093826 4.978358 -6.088659\nTm Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.172001 0.172001 0.000000 Tm\n0.827999 0.827999 0.000000 Tm\n0.085402 0.373139 0.712263 Ga\n0.914598 0.626861 0.287737 Ga\n0.660876 0.373139 0.287737 Ga\n0.339124 0.626861 0.712263 Ga\n0.791094 0.164011 0.627082 Ga\n0.208906 0.835989 0.372918 Ga\n0.536929 0.164011 0.372918 Ga\n0.463071 0.835989 0.627082 Ga\n0.000000 0.500000 0.500000 Ir\n0.787743 0.000000 0.787743 Ir\n0.212257 0.000000 0.212257 Ir\n",
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"elements": [
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"density": 10.735251117186335,
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"volume": 253.8682302294663,
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"formula_full": "Tm3 Ga8 Ir3",
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"updated_at": "2021-11-28T01:34:49.992000Z",
"spacegroup": 71
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{
"id": "mp-1104240",
"created_at": "2022-09-04T14:39:13.054971Z",
"structure_string": "Y3 Ga9 Pt2\n1.0\n-2.141201 4.856213 6.276800\n2.141201 -4.856213 6.276800\n2.141201 4.856213 -6.276800\nY Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.304558 0.304558 0.000000 Y\n0.695442 0.695442 0.000000 Y\n0.500000 0.000000 0.500000 Ga\n0.974478 0.343510 0.630968 Ga\n0.025522 0.656490 0.369032 Ga\n0.712542 0.343510 0.369032 Ga\n0.287458 0.656490 0.630968 Ga\n0.855969 0.138150 0.717820 Ga\n0.144031 0.861850 0.282180 Ga\n0.420330 0.138150 0.282180 Ga\n0.579670 0.861850 0.717820 Ga\n0.306680 0.500000 0.806680 Pt\n0.693320 0.500000 0.193320 Pt\n",
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"formula_full": "Y3 Ga9 Pt2",
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{
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"created_at": "2022-09-04T14:48:31.148386Z",
"structure_string": "Li4 Mg2 H8\n1.0\n0.000000 0.000000 2.924929\n4.923627 0.000000 0.000000\n0.000000 9.300540 0.000000\nLi Mg H\n4 2 8\ndirect\n0.500000 0.982448 0.289465 Li\n0.500000 0.017552 0.710535 Li\n0.500000 0.482448 0.210535 Li\n0.500000 0.517552 0.789465 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.705988 0.587110 H\n0.500000 0.294012 0.412890 H\n0.500000 0.205988 0.912890 H\n0.500000 0.794012 0.087110 H\n0.000000 0.717857 0.322984 H\n0.000000 0.282143 0.677016 H\n0.000000 0.217857 0.177016 H\n0.000000 0.782143 0.822984 H\n",
"nsites": 14,
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"elements": [
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"volume": 133.93948907666652,
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"formula_full": "Li4 Mg2 H8",
"formula_reduced": "Li2MgH4",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1104242",
"created_at": "2022-09-04T14:44:16.196898Z",
"structure_string": "K2 Mo6 Se6\n1.0\n4.605241 -7.976511 0.000000\n4.605241 7.976511 0.000000\n0.000000 0.000000 4.530113\nK Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.750000 K\n0.151019 0.179936 0.250000 Mo\n0.028917 0.848981 0.250000 Mo\n0.820064 0.971083 0.250000 Mo\n0.179936 0.028917 0.750000 Mo\n0.971083 0.151019 0.750000 Mo\n0.848981 0.820064 0.750000 Mo\n0.357399 0.058272 0.250000 Se\n0.941728 0.299127 0.250000 Se\n0.700873 0.642601 0.250000 Se\n0.299127 0.357399 0.750000 Se\n0.058272 0.700873 0.750000 Se\n0.642601 0.941728 0.750000 Se\n",
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"density": 5.625984007329605,
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"volume": 332.8161266057498,
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"formula_full": "K2 Mo6 Se6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
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{
"id": "mp-1104243",
"created_at": "2022-09-04T14:41:52.133528Z",
"structure_string": "Th1 Mn4 Al8\n1.0\n0.000000 0.000000 4.956609\n-4.444986 4.444986 2.478304\n-4.444986 -4.444986 2.478304\nTh Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.345479 0.654521 Al\n0.000000 0.654521 0.345479 Al\n0.654521 0.345479 0.345479 Al\n0.345479 0.654521 0.654521 Al\n0.500000 0.777013 0.222987 Al\n0.500000 0.222987 0.777013 Al\n0.722987 0.777013 0.777013 Al\n0.277013 0.222987 0.222987 Al\n",
"nsites": 13,
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{
"id": "mp-1104244",
"created_at": "2022-09-04T14:45:32.486185Z",
"structure_string": "Ba1 Co2 P2 O8\n1.0\n-2.702202 -4.680383 0.000005\n-2.702209 4.680388 0.000001\n-0.000006 0.000002 -8.151774\nBa Co P O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333329 0.666666 0.689887 Co\n0.666671 0.333334 0.310113 Co\n0.333320 0.666659 0.269144 P\n0.666680 0.333341 0.730856 P\n0.561263 0.964886 0.198921 O\n0.035137 0.596381 0.198924 O\n0.403630 0.438748 0.198922 O\n0.438737 0.035114 0.801079 O\n0.964863 0.403619 0.801076 O\n0.596370 0.561252 0.801078 O\n0.333338 0.666669 0.455184 O\n0.666662 0.333331 0.544816 O\n",
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],
"chemical_system": "Ba-Co-O-P",
"density": 3.584757667494965,
"density_atomic": 0.06304653558863023,
"volume": 206.1968969210802,
"volume_molar": 9.551897981030427,
"formula_full": "Ba1 Co2 P2 O8",
"formula_reduced": "BaCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -99.89868078,
"energy_per_atom": -7.684513906153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.12668078,
"band_gap": 3.1084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.303000Z",
"spacegroup": 147
}
]
}