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{
"id": "mp-1104245",
"created_at": "2022-09-04T14:43:52.650109Z",
"structure_string": "Yb3 Ga8 Rh3\n1.0\n-2.127256 4.882924 6.298878\n2.127256 -4.882924 6.298878\n2.127256 4.882924 -6.298878\nYb Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Yb\n0.174223 0.174223 0.000000 Yb\n0.825777 0.825777 0.000000 Yb\n0.088859 0.378974 0.709886 Ga\n0.911141 0.621026 0.290114 Ga\n0.669088 0.378974 0.290114 Ga\n0.330912 0.621026 0.709886 Ga\n0.803877 0.166997 0.636880 Ga\n0.196123 0.833003 0.363120 Ga\n0.530117 0.166997 0.363120 Ga\n0.469883 0.833003 0.636880 Ga\n0.000000 0.500000 0.500000 Rh\n0.781837 0.000000 0.781837 Rh\n0.218163 0.000000 0.218163 Rh\n",
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{
"id": "mp-1104248",
"created_at": "2022-09-04T14:48:02.040351Z",
"structure_string": "Cd1 H6 C2 I2 N2 O2\n1.0\n4.257829 0.059095 -0.389475\n-0.701744 7.114698 -3.363406\n0.026086 0.001709 8.444880\nCd H C I N O\n1 6 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.631038 0.367992 0.031044 H\n0.368962 0.632008 0.968956 H\n0.778566 0.151594 0.904722 H\n0.221434 0.848406 0.095278 H\n0.704381 0.185928 0.645757 H\n0.295619 0.814072 0.354243 H\n0.638021 0.298712 0.767312 C\n0.361979 0.701288 0.232688 C\n0.953674 0.214386 0.331111 I\n0.046326 0.785614 0.668889 I\n0.688186 0.271438 0.911603 N\n0.311814 0.728562 0.088397 N\n0.525238 0.442885 0.764410 O\n0.474762 0.557115 0.235590 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "C-Cd-H-I-N-O",
"density": 2.956734938955719,
"density_atomic": 0.05853329372900594,
"volume": 256.2644102935012,
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"formula_full": "Cd1 H6 C2 I2 N2 O2",
"formula_reduced": "CdH6C2I2(NO)2",
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"updated_at": "2021-11-28T01:38:22.033000Z",
"spacegroup": 2
},
{
"id": "mp-1104249",
"created_at": "2022-09-04T14:45:57.074883Z",
"structure_string": "Li2 Nd2 B2 O8\n1.0\n6.715398 0.000000 0.000000\n0.000000 4.900964 0.000000\n0.000000 1.801378 4.862786\nLi Nd B O\n2 2 2 8\ndirect\n0.816327 0.511840 0.538085 Li\n0.316327 0.488160 0.461915 Li\n0.080124 0.808577 0.912967 Nd\n0.580124 0.191423 0.087033 Nd\n0.592223 0.861396 0.695677 B\n0.092223 0.138604 0.304323 B\n0.750428 0.663871 0.856936 O\n0.250428 0.336129 0.143064 O\n0.426120 0.895145 0.868557 O\n0.926120 0.104855 0.131443 O\n0.655307 0.173526 0.585308 O\n0.155307 0.826474 0.414692 O\n0.035870 0.246353 0.524120 O\n0.535870 0.753647 0.475880 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Nd",
"B",
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],
"chemical_system": "B-Li-Nd-O",
"density": 4.689569353225213,
"density_atomic": 0.08747613951609164,
"volume": 160.04364250007438,
"volume_molar": 6.884323877704045,
"formula_full": "Li2 Nd2 B2 O8",
"formula_reduced": "LiNdBO4",
"formula_anonymous": "ABCD4",
"energy": -105.49573021,
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"updated_at": "2021-11-28T01:37:14.396000Z",
"spacegroup": 4
},
{
"id": "mp-1104250",
"created_at": "2022-09-04T14:47:12.897402Z",
"structure_string": "Dy4 Fe2 C8\n1.0\n0.000000 0.000000 5.024132\n3.734536 4.806568 2.512066\n-3.734536 4.806568 2.512066\nDy Fe C\n4 2 8\ndirect\n0.644665 0.198282 0.512388 Dy\n0.355335 0.801718 0.487612 Dy\n0.144665 0.512388 0.198282 Dy\n0.855335 0.487612 0.801718 Dy\n0.250000 0.000000 0.000000 Fe\n0.750000 0.000000 0.000000 Fe\n0.871823 0.790882 0.465471 C\n0.128177 0.209118 0.534529 C\n0.371823 0.465471 0.790882 C\n0.628177 0.534529 0.209118 C\n0.922347 0.912753 0.242552 C\n0.077653 0.087247 0.757448 C\n0.422347 0.242552 0.912753 C\n0.577653 0.757448 0.087247 C\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Dy-Fe",
"density": 7.896961265785258,
"density_atomic": 0.07761850216929184,
"volume": 180.36936566316288,
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"formula_full": "Dy4 Fe2 C8",
"formula_reduced": "Dy2FeC4",
"formula_anonymous": "AB2C4",
"energy": -113.26247963000002,
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"spacegroup": 72
},
{
"id": "mp-1104251",
"created_at": "2022-09-04T14:46:16.428869Z",
"structure_string": "B15\n1.0\n2.902644 1.675842 4.012051\n-2.902644 1.675842 4.012051\n0.000000 -3.351684 4.012051\nB\n15\ndirect\n0.500000 0.500000 0.500000 B\n0.699020 0.192817 0.192817 B\n0.192817 0.192817 0.699020 B\n0.192817 0.699020 0.192817 B\n0.300980 0.807183 0.807183 B\n0.807183 0.807183 0.300980 B\n0.807183 0.300980 0.807183 B\n0.670611 0.993136 0.993136 B\n0.993136 0.993136 0.670611 B\n0.993136 0.670611 0.993136 B\n0.329389 0.006864 0.006864 B\n0.006864 0.006864 0.329389 B\n0.006864 0.329389 0.006864 B\n0.365933 0.365933 0.365933 B\n0.634067 0.634067 0.634067 B\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "B",
"density": 2.299649687534881,
"density_atomic": 0.1280992888891955,
"volume": 117.09666876429608,
"volume_molar": 4.701150812171242,
"formula_full": "B15",
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"formula_anonymous": "A",
"energy": -96.97087106,
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"spacegroup": 166
},
{
"id": "mp-1104253",
"created_at": "2022-09-04T14:41:19.389671Z",
"structure_string": "Lu3 Ga8 Cu3\n1.0\n4.224150 0.000000 0.000000\n2.112075 -6.091585 4.746062\n2.112075 -6.091585 -4.746062\nLu Ga Cu\n3 8 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.309449 0.690551 0.690551 Lu\n0.690551 0.309449 0.309449 Lu\n0.131426 0.580135 0.157013 Ga\n0.868574 0.419865 0.842987 Ga\n0.131426 0.157013 0.580135 Ga\n0.868574 0.842987 0.419865 Ga\n0.343063 0.288863 0.025010 Ga\n0.656937 0.711137 0.974990 Ga\n0.343063 0.025010 0.288863 Ga\n0.656937 0.974990 0.711137 Ga\n0.000000 0.500000 0.500000 Cu\n0.500000 0.303173 0.696827 Cu\n0.500000 0.696827 0.303173 Cu\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.656745264663304,
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"volume": 244.24913997773143,
"volume_molar": 10.506447867534586,
"formula_full": "Lu3 Ga8 Cu3",
"formula_reduced": "Lu3Ga8Cu3",
"formula_anonymous": "A3B3C8",
"energy": -56.16713887,
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"updated_at": "2021-11-28T01:35:16.258000Z",
"spacegroup": 71
},
{
"id": "mp-1104254",
"created_at": "2022-09-04T14:39:38.291552Z",
"structure_string": "Bi4 Pb1 Cl2 O6\n1.0\n-1.991677 1.991677 15.791770\n1.991677 -1.991677 15.791770\n1.991677 1.991677 -15.791770\nBi Pb Cl O\n4 1 2 6\ndirect\n0.289021 0.289021 0.000000 Bi\n0.710979 0.710979 0.000000 Bi\n0.585529 0.585529 0.000000 Bi\n0.414471 0.414471 0.000000 Bi\n0.000000 0.000000 0.000000 Pb\n0.834142 0.834142 0.000000 Cl\n0.165858 0.165858 0.000000 Cl\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.554495 0.054495 0.500000 O\n0.054495 0.554495 0.500000 O\n0.445505 0.945505 0.500000 O\n0.945505 0.445505 0.500000 O\n",
"nsites": 13,
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"elements": [
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"Cl",
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],
"chemical_system": "Bi-Cl-O-Pb",
"density": 8.018893842278983,
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"formula_full": "Bi4 Pb1 Cl2 O6",
"formula_reduced": "Bi4Pb(ClO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -72.86828344999999,
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"updated_at": "2021-11-28T01:34:36.320000Z",
"spacegroup": 139
},
{
"id": "mp-1104255",
"created_at": "2022-09-04T14:43:08.080611Z",
"structure_string": "Sb2 F13\n1.0\n5.346813 -0.067000 -0.401348\n-0.819499 6.153455 -3.033978\n-0.078782 -0.074216 7.675002\nSb F\n2 13\ndirect\n0.814325 0.841077 0.711757 Sb\n0.185675 0.158923 0.288243 Sb\n0.609383 0.553398 0.068281 F\n0.390617 0.446602 0.931719 F\n0.000000 0.000000 0.000000 F\n0.123415 0.923291 0.640098 F\n0.876585 0.076709 0.359902 F\n0.935159 0.589029 0.707007 F\n0.064841 0.410971 0.292993 F\n0.637193 0.695125 0.452461 F\n0.362807 0.304875 0.547539 F\n0.532825 0.786829 0.828275 F\n0.467175 0.213171 0.171725 F\n0.722533 0.119562 0.766465 F\n0.277467 0.880438 0.233535 F\n",
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"density": 3.249423156264589,
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"volume": 250.65776713143808,
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"formula_full": "Sb2 F13",
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"energy": -65.02010856999999,
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},
{
"id": "mp-1104257",
"created_at": "2022-09-04T14:41:19.173587Z",
"structure_string": "Ba6 Os2 N6 O1\n1.0\n6.287017 -4.085663 0.000000\n6.287017 4.085663 0.000000\n3.631921 0.000000 6.559602\nBa Os N O\n6 2 6 1\ndirect\n0.333918 0.183824 0.736544 Ba\n0.183824 0.736544 0.333918 Ba\n0.736544 0.333918 0.183824 Ba\n0.666082 0.816176 0.263456 Ba\n0.816176 0.263456 0.666082 Ba\n0.263456 0.666082 0.816176 Ba\n0.247141 0.247141 0.247141 Os\n0.752859 0.752859 0.752859 Os\n0.248871 0.025061 0.472846 N\n0.025061 0.472846 0.248871 N\n0.472846 0.248871 0.025061 N\n0.751129 0.974939 0.527154 N\n0.974939 0.527154 0.751129 N\n0.527154 0.751129 0.974939 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 15,
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"elements": [
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"density": 6.427850021679505,
"density_atomic": 0.04451194764349543,
"volume": 336.9881749533367,
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"formula_full": "Ba6 Os2 N6 O1",
"formula_reduced": "Ba6Os2N6O",
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"updated_at": "2021-11-28T01:35:16.647000Z",
"spacegroup": 148
},
{
"id": "mp-1104258",
"created_at": "2022-09-04T14:48:05.402579Z",
"structure_string": "Y1 Cr4 Fe8\n1.0\n0.000000 0.000000 4.713454\n-4.162598 4.162598 2.356727\n-4.162598 -4.162598 2.356727\nY Cr Fe\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.368085 0.631915 Cr\n0.000000 0.631915 0.368085 Cr\n0.631915 0.368085 0.368085 Cr\n0.368085 0.631915 0.631915 Cr\n0.727006 0.772994 0.772994 Fe\n0.272994 0.227006 0.227006 Fe\n0.500000 0.227006 0.772994 Fe\n0.500000 0.772994 0.227006 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
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"elements": [
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],
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"formula_full": "Y1 Cr4 Fe8",
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"formula_anonymous": "AB4C8",
"energy": -112.77406256999998,
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{
"id": "mp-1104259",
"created_at": "2022-09-04T14:48:22.072613Z",
"structure_string": "V4 Cu2 S8\n1.0\n6.944026 0.000000 0.000000\n3.472013 3.511060 4.911346\n3.472013 -3.511060 4.911346\nV Cu S\n4 2 8\ndirect\n0.016248 0.252694 0.252694 V\n0.478365 0.252694 0.252694 V\n0.506269 0.230616 0.756846 V\n0.506269 0.756846 0.230616 V\n0.125729 0.874271 0.874271 Cu\n0.874128 0.625872 0.625872 Cu\n0.253908 0.005916 0.005916 S\n0.734260 0.005916 0.005916 S\n0.739970 0.493451 0.493451 S\n0.273128 0.493451 0.493451 S\n0.745489 0.022693 0.486328 S\n0.745489 0.486328 0.022693 S\n0.256374 0.000760 0.486492 S\n0.256374 0.486492 0.000760 S\n",
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"formula_full": "V4 Cu2 S8",
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{
"id": "mp-1104260",
"created_at": "2022-09-04T14:48:20.484976Z",
"structure_string": "Ho1 Mo6 Se8\n1.0\n4.821247 -4.766142 0.000000\n4.821247 4.766142 0.000000\n0.109580 0.000000 6.778534\nHo Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ho\n0.766728 0.576768 0.441628 Mo\n0.441628 0.766728 0.576768 Mo\n0.576768 0.441628 0.766728 Mo\n0.233272 0.423232 0.558372 Mo\n0.558372 0.233272 0.423232 Mo\n0.423232 0.558372 0.233272 Mo\n0.763760 0.763760 0.763760 Se\n0.236240 0.236240 0.236240 Se\n0.243320 0.630082 0.876850 Se\n0.876850 0.243320 0.630082 Se\n0.630082 0.876850 0.243320 Se\n0.756680 0.369918 0.123150 Se\n0.123150 0.756680 0.369918 Se\n0.369918 0.123150 0.756680 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ho",
"Mo",
"Se"
],
"chemical_system": "Ho-Mo-Se",
"density": 7.314595337137372,
"density_atomic": 0.0481503142275494,
"volume": 311.52444673803785,
"volume_molar": 12.506960456250578,
"formula_full": "Ho1 Mo6 Se8",
"formula_reduced": "Ho(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -111.81774626,
"energy_per_atom": -7.454516417333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.04174626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2659571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.821000Z",
"spacegroup": 148
}
]
}