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{
"id": "mp-779001",
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{
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{
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"created_at": "2022-09-04T14:43:10.471432Z",
"structure_string": "La3 Ge4 Rh4\n1.0\n-2.096170 2.137972 12.795180\n2.096170 -2.137972 12.795180\n2.096170 2.137972 -12.795180\nLa Ge Rh\n3 4 4\ndirect\n0.355405 0.855405 0.500000 La\n0.644595 0.144595 0.500000 La\n0.000000 0.000000 0.000000 La\n0.450823 0.450823 0.000000 Ge\n0.549177 0.549177 0.000000 Ge\n0.801784 0.301784 0.500000 Ge\n0.198216 0.698216 0.500000 Ge\n0.899873 0.399873 0.500000 Rh\n0.250085 0.250085 0.000000 Rh\n0.749915 0.749915 0.000000 Rh\n0.100127 0.600127 0.500000 Rh\n",
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},
{
"id": "mp-6501",
"created_at": "2022-09-04T14:43:10.461087Z",
"structure_string": "Ba4 Ho8 Zn4 O20\n1.0\n5.741873 0.000000 0.000000\n0.000000 7.122838 0.000000\n0.000000 0.000000 12.400116\nBa Ho Zn O\n4 8 4 20\ndirect\n0.750000 0.077241 0.101692 Ba\n0.750000 0.422759 0.601692 Ba\n0.250000 0.577241 0.398308 Ba\n0.250000 0.922759 0.898308 Ba\n0.250000 0.399814 0.074386 Ho\n0.750000 0.618487 0.208094 Ho\n0.750000 0.881513 0.708094 Ho\n0.250000 0.118487 0.291906 Ho\n0.750000 0.600186 0.925614 Ho\n0.750000 0.899814 0.425614 Ho\n0.250000 0.100186 0.574386 Ho\n0.250000 0.381513 0.791906 Ho\n0.250000 0.808282 0.150018 Zn\n0.750000 0.191718 0.849982 Zn\n0.750000 0.308282 0.349982 Zn\n0.250000 0.691718 0.650018 Zn\n0.250000 0.423758 0.600699 O\n0.750000 0.576242 0.399301 O\n0.750000 0.923758 0.899301 O\n0.250000 0.076242 0.100699 O\n0.999899 0.858871 0.275385 O\n0.499899 0.141129 0.724615 O\n0.000101 0.358871 0.224615 O\n0.500101 0.641129 0.775385 O\n0.000101 0.141129 0.724615 O\n0.500101 0.858871 0.275385 O\n0.999899 0.641129 0.775385 O\n0.499899 0.358871 0.224615 O\n0.499099 0.662331 0.066214 O\n0.999099 0.337669 0.933786 O\n0.500901 0.162331 0.433786 O\n0.000901 0.837669 0.566214 O\n0.999099 0.162331 0.433786 O\n0.499099 0.837669 0.566214 O\n0.000901 0.662331 0.066214 O\n0.500901 0.337669 0.933786 O\n",
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"formula_full": "Ba4 Ho8 Zn4 O20",
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"updated_at": "2021-11-28T01:35:56.148000Z",
"spacegroup": 62
},
{
"id": "mp-1191925",
"created_at": "2022-09-04T14:43:10.465540Z",
"structure_string": "Li2 Mn1 V4 O14\n1.0\n0.000000 3.588923 0.000000\n2.095042 0.000000 -7.735806\n-9.792533 -1.794462 0.000000\nLi Mn V O\n2 1 4 14\ndirect\n0.243320 0.298280 0.486639 Li\n0.756680 0.701720 0.513361 Li\n0.000000 0.000000 0.000000 Mn\n0.098993 0.431321 0.197987 V\n0.901007 0.568679 0.802013 V\n0.588029 0.737931 0.176057 V\n0.411971 0.262069 0.823943 V\n0.186787 0.489996 0.373574 O\n0.813213 0.510004 0.626426 O\n0.574844 0.471913 0.149687 O\n0.425156 0.528087 0.850313 O\n0.066607 0.661434 0.133213 O\n0.933393 0.338566 0.866787 O\n0.075504 0.210062 0.151009 O\n0.924496 0.789938 0.848991 O\n0.545419 0.905464 0.090837 O\n0.454581 0.094536 0.909163 O\n0.673744 0.820500 0.347487 O\n0.326256 0.179500 0.652513 O\n0.289975 0.795013 0.579949 O\n0.710025 0.204987 0.420051 O\n",
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"elements": [
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"density_atomic": 0.07724218321164054,
"volume": 271.87217044941394,
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"formula_full": "Li2 Mn1 V4 O14",
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{
"id": "mp-555257",
"created_at": "2022-09-04T14:43:10.487126Z",
"structure_string": "Mg4 Bi2 P2 O12\n1.0\n3.950586 -6.052188 0.000000\n3.950586 6.052188 0.000000\n0.000000 0.000000 5.336547\nMg Bi P O\n4 2 2 12\ndirect\n0.098867 0.293431 0.250000 Mg\n0.706569 0.901133 0.250000 Mg\n0.901133 0.706569 0.750000 Mg\n0.293431 0.098867 0.750000 Mg\n0.403729 0.596271 0.750000 Bi\n0.596271 0.403729 0.250000 Bi\n0.197847 0.802153 0.250000 P\n0.802153 0.197847 0.750000 P\n0.672314 0.672314 0.000000 O\n0.875955 0.124046 0.507723 O\n0.106798 0.569961 0.250000 O\n0.893202 0.430039 0.750000 O\n0.672314 0.672314 0.500000 O\n0.430039 0.893202 0.250000 O\n0.327686 0.327686 0.000000 O\n0.327686 0.327686 0.500000 O\n0.124046 0.875955 0.007723 O\n0.569961 0.106798 0.750000 O\n0.875955 0.124046 0.992277 O\n0.124046 0.875955 0.492277 O\n",
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{
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{
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"structure_string": "Na2 Ni6 O8\n1.0\n4.498304 2.640718 -0.118017\n0.088392 1.613130 9.876385\n1.485866 -2.615485 0.008323\nNa Ni O\n2 6 8\ndirect\n0.378334 0.750073 0.859542 Na\n0.621666 0.249927 0.140458 Na\n0.000000 0.000000 0.000000 Ni\n0.124315 0.250627 0.629604 Ni\n0.250042 0.505049 0.247677 Ni\n0.500000 0.000000 0.500000 Ni\n0.749958 0.494951 0.752323 Ni\n0.875685 0.749373 0.370396 Ni\n0.038987 0.620776 0.811209 O\n0.164046 0.890630 0.412289 O\n0.288296 0.114364 0.057788 O\n0.412948 0.392327 0.696307 O\n0.587052 0.607673 0.303693 O\n0.835954 0.109370 0.587711 O\n0.711704 0.885636 0.942212 O\n0.961013 0.379224 0.188791 O\n",
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{
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{
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"structure_string": "Tb2 Cu1 Ge4 O12\n1.0\n-4.991125 0.000000 0.000000\n1.672440 7.122281 0.000000\n-0.443773 -3.221498 -7.357444\nTb Cu Ge O\n2 1 4 12\ndirect\n0.953524 0.769520 0.548376 Tb\n0.046476 0.230480 0.451624 Tb\n0.000000 0.000000 0.000000 Cu\n0.460171 0.830458 0.223509 Ge\n0.539829 0.169542 0.776491 Ge\n0.418690 0.616091 0.796828 Ge\n0.581310 0.383909 0.203172 Ge\n0.227201 0.933141 0.387386 O\n0.772799 0.066859 0.612614 O\n0.208153 0.576446 0.613311 O\n0.791847 0.423554 0.386689 O\n0.580978 0.656123 0.292390 O\n0.419022 0.343877 0.707610 O\n0.267145 0.687148 0.011889 O\n0.256695 0.223396 0.192146 O\n0.743305 0.776604 0.807854 O\n0.247365 0.995092 0.797569 O\n0.752635 0.004908 0.202431 O\n0.732855 0.312852 0.988111 O\n",
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"density": 5.485205957419034,
"density_atomic": 0.07264556149486565,
"volume": 261.54385221928334,
"volume_molar": 8.289757331458752,
"formula_full": "Tb2 Cu1 Ge4 O12",
"formula_reduced": "Tb2Cu(GeO3)4",
"formula_anonymous": "AB2C4D12",
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"energy_per_atom": -7.320476438421052,
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"updated_at": "2021-11-28T01:35:58.025000Z",
"spacegroup": 2
},
{
"id": "mp-1224462",
"created_at": "2022-09-04T14:43:10.555370Z",
"structure_string": "H8 C4 Br4 Cl4\n1.0\n0.000000 -4.867396 0.000000\n5.908149 2.433698 -2.471568\n6.370333 -2.433698 14.369474\nH C Br Cl\n8 4 4 4\ndirect\n0.014660 0.796617 0.539961 H\n0.258005 0.703383 0.960039 H\n0.985340 0.203383 0.460039 H\n0.741995 0.296617 0.039961 H\n0.828861 0.788866 0.648590 H\n0.188586 0.711134 0.851410 H\n0.171139 0.211134 0.351410 H\n0.811414 0.288866 0.148590 H\n0.031661 0.792257 0.607466 C\n0.346869 0.707743 0.892534 C\n0.968339 0.207743 0.392534 C\n0.653131 0.292257 0.107466 C\n0.345253 0.052871 0.630859 Br\n0.423240 0.447129 0.869141 Br\n0.654747 0.947129 0.369141 Br\n0.576760 0.552871 0.130859 Br\n0.109492 0.567562 0.629239 Cl\n0.671169 0.932438 0.870761 Cl\n0.890508 0.432438 0.370761 Cl\n0.328831 0.067562 0.129239 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"C",
"Br",
"Cl"
],
"chemical_system": "Br-C-Cl-H",
"density": 1.7543392806218423,
"density_atomic": 0.04082773908541126,
"volume": 489.86303057732835,
"volume_molar": 14.750120616284276,
"formula_full": "H8 C4 Br4 Cl4",
"formula_reduced": "H2CBrCl",
"formula_anonymous": "ABCD2",
"energy": -87.30904801,
"energy_per_atom": -4.3654524005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -81.28504801,
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"updated_at": "2021-11-28T01:36:11.338000Z",
"spacegroup": 15
},
{
"id": "mp-1221623",
"created_at": "2022-09-04T14:43:09.935166Z",
"structure_string": "Mn3 Si6 Pd9\n1.0\n3.505084 0.000000 0.000000\n0.000000 6.531763 0.000000\n0.000000 0.068283 11.306192\nMn Si Pd\n3 6 9\ndirect\n0.500000 0.898768 0.508060 Mn\n0.500000 0.403353 0.994645 Mn\n0.500000 0.794450 0.799288 Mn\n0.000000 0.001511 0.671946 Si\n0.000000 0.506093 0.171444 Si\n0.000000 0.497019 0.830336 Si\n0.000000 0.003154 0.327041 Si\n0.500000 0.995080 0.000208 Si\n0.500000 0.489832 0.501126 Si\n0.500000 0.306827 0.301528 Pd\n0.500000 0.303328 0.699036 Pd\n0.500000 0.802890 0.196840 Pd\n0.000000 0.729806 0.997818 Pd\n0.000000 0.221716 0.497922 Pd\n0.000000 0.637115 0.628383 Pd\n0.000000 0.142289 0.127798 Pd\n0.000000 0.127308 0.872522 Pd\n0.000000 0.639660 0.374058 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Pd"
],
"chemical_system": "Mn-Pd-Si",
"density": 8.282590189435162,
"density_atomic": 0.0695388173125844,
"volume": 258.8482331974109,
"volume_molar": 8.660113865511741,
"formula_full": "Mn3 Si6 Pd9",
"formula_reduced": "MnSi2Pd3",
"formula_anonymous": "AB2C3",
"energy": -115.98497537,
"energy_per_atom": -6.443609742777777,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.41097537,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.7327545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.882000Z",
"spacegroup": 6
}
]
}