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{
"id": "mp-1245621",
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{
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{
"id": "mp-1103918",
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"structure_string": "Cu2 Se2 N1 O10\n1.0\n-4.801600 -3.043395 0.000000\n4.801600 -3.043395 0.000000\n0.640817 3.043395 7.202761\nCu Se N O\n2 2 1 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.791550 0.927687 0.719237 Se\n0.208450 0.072313 0.280763 Se\n0.000000 0.500000 0.500000 N\n0.007853 0.829198 0.837051 O\n0.992147 0.170802 0.162949 O\n0.679197 0.815211 0.494408 O\n0.320803 0.184789 0.505592 O\n0.499181 0.812170 0.780273 O\n0.968103 0.281092 0.780273 O\n0.500819 0.187830 0.219727 O\n0.031897 0.718908 0.219727 O\n0.626714 0.316921 0.943636 O\n0.373286 0.683079 0.056364 O\n",
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{
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{
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"structure_string": "V4 Zn4 O8\n1.0\n1.530462 7.481163 0.000000\n-1.530462 7.481163 0.000000\n0.000000 7.302667 8.069287\nV Zn O\n4 4 8\ndirect\n0.652658 0.645886 0.683113 V\n0.161237 0.141602 0.007739 V\n0.858398 0.838763 0.992261 V\n0.354114 0.347342 0.316887 V\n0.318601 0.368243 0.660602 Zn\n0.631757 0.681399 0.339398 Zn\n0.979844 0.033927 0.374776 Zn\n0.966073 0.020156 0.625224 Zn\n0.832189 0.827466 0.209788 O\n0.478918 0.460797 0.840132 O\n0.539203 0.521082 0.159868 O\n0.172534 0.167811 0.790212 O\n0.162909 0.152373 0.541955 O\n0.782161 0.764155 0.884353 O\n0.847627 0.837091 0.458045 O\n0.235845 0.217839 0.115647 O\n",
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{
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"structure_string": "Mg1 S8 O20 F8\n1.0\n8.228063 -0.168766 0.000000\n-0.174978 7.698944 0.000000\n0.000000 0.000000 9.943530\nMg S O F\n1 8 20 8\ndirect\n0.500000 0.500000 0.411416 Mg\n0.592996 0.168540 0.639959 S\n0.407004 0.831460 0.639959 S\n0.332331 0.929722 0.129678 S\n0.803978 0.593327 0.351705 S\n0.196022 0.406673 0.351705 S\n0.927531 0.669309 0.865786 S\n0.072469 0.330691 0.865786 S\n0.667669 0.070278 0.129678 S\n0.499803 0.777348 0.527140 O\n0.360578 0.721860 0.748456 O\n0.221306 0.895288 0.235984 O\n0.651867 0.636281 0.274832 O\n0.348133 0.363719 0.274832 O\n0.894336 0.786442 0.760453 O\n0.105664 0.213558 0.760453 O\n0.778694 0.104712 0.235984 O\n0.500000 0.000000 0.206491 O\n0.000000 0.500000 0.787626 O\n0.000000 0.500000 0.309142 O\n0.500000 0.000000 0.711734 O\n0.696653 0.967917 0.014157 O\n0.500197 0.222652 0.527140 O\n0.020869 0.709780 0.982351 O\n0.260677 0.509557 0.470449 O\n0.739323 0.490443 0.470449 O\n0.303347 0.032083 0.014157 O\n0.979131 0.290220 0.982351 O\n0.639422 0.278140 0.748456 O\n0.605387 0.249641 0.078744 F\n0.239600 0.417683 0.913145 F\n0.760400 0.582317 0.913145 F\n0.139354 0.220099 0.420862 F\n0.860646 0.779901 0.420862 F\n0.394613 0.750359 0.078744 F\n0.255222 0.922001 0.584900 F\n0.744778 0.077999 0.584900 F\n",
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"id": "mp-19801",
"created_at": "2022-09-04T14:47:58.771428Z",
"structure_string": "Eu4 Rh4 O12\n1.0\n5.412667 0.000000 0.000000\n0.000000 5.836917 0.000000\n0.000000 0.000000 7.818145\nEu Rh O\n4 4 12\ndirect\n0.024826 0.075338 0.750000 Eu\n0.975174 0.924662 0.250000 Eu\n0.524826 0.424662 0.250000 Eu\n0.475174 0.575338 0.750000 Eu\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.186727 0.803811 0.553175 O\n0.889370 0.464271 0.750000 O\n0.389370 0.035729 0.250000 O\n0.686727 0.696189 0.446825 O\n0.813273 0.196189 0.053175 O\n0.313273 0.303811 0.946825 O\n0.610630 0.964271 0.750000 O\n0.313273 0.303811 0.553175 O\n0.110630 0.535729 0.250000 O\n0.813273 0.196189 0.446825 O\n0.186727 0.803811 0.946825 O\n0.686727 0.696189 0.053175 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Rh",
"O"
],
"chemical_system": "Eu-O-Rh",
"density": 8.144482614614073,
"density_atomic": 0.08097136264370293,
"volume": 247.0009068268457,
"volume_molar": 7.4373711437945484,
"formula_full": "Eu4 Rh4 O12",
"formula_reduced": "EuRhO3",
"formula_anonymous": "ABC3",
"energy": -174.10201777,
"energy_per_atom": -8.7051008885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.85801777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.047000Z",
"spacegroup": 62
},
{
"id": "mp-720842",
"created_at": "2022-09-04T14:47:58.788315Z",
"structure_string": "Ba2 H16 Pt2 C8 N8 O8\n1.0\n6.981585 6.179329 0.000000\n-6.981585 6.179329 0.000000\n0.000000 2.042135 6.359135\nBa H Pt C N O\n2 16 2 8 8 8\ndirect\n0.370351 0.629649 0.750000 Ba\n0.629649 0.370351 0.250000 Ba\n0.709149 0.506358 0.657658 H\n0.493642 0.290851 0.842342 H\n0.290851 0.493642 0.342342 H\n0.506358 0.709149 0.157658 H\n0.714483 0.629126 0.459729 H\n0.370874 0.285517 0.040271 H\n0.285517 0.370874 0.540271 H\n0.629126 0.714483 0.959729 H\n0.909693 0.532549 0.809080 H\n0.467451 0.090307 0.690920 H\n0.090307 0.467451 0.190920 H\n0.532549 0.909693 0.309080 H\n0.874493 0.374081 0.778419 H\n0.625919 0.125507 0.721581 H\n0.125507 0.625919 0.221581 H\n0.374081 0.874493 0.278419 H\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.904758 0.786621 0.086951 C\n0.213379 0.095242 0.413049 C\n0.095242 0.213379 0.913049 C\n0.786621 0.904758 0.586951 C\n0.197504 0.935563 0.946457 C\n0.064437 0.802496 0.553543 C\n0.802496 0.064437 0.053543 C\n0.935563 0.197504 0.446457 C\n0.850124 0.660540 0.137073 N\n0.339460 0.149876 0.362927 N\n0.149876 0.339460 0.862927 N\n0.660540 0.850124 0.637073 N\n0.311798 0.893417 0.911740 N\n0.106583 0.688202 0.588260 N\n0.688202 0.106583 0.088260 N\n0.893417 0.311798 0.411740 N\n0.648305 0.542866 0.557851 O\n0.457134 0.351695 0.942149 O\n0.351695 0.457134 0.442149 O\n0.542866 0.648305 0.057851 O\n0.827320 0.449608 0.835893 O\n0.550392 0.172680 0.664107 O\n0.172680 0.550392 0.164107 O\n0.449608 0.827320 0.335893 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ba",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-Pt",
"density": 3.0780969302371015,
"density_atomic": 0.08019167549336714,
"volume": 548.6853807367992,
"volume_molar": 7.509683172161811,
"formula_full": "Ba2 H16 Pt2 C8 N8 O8",
"formula_reduced": "BaH8PtC4(NO)4",
"formula_anonymous": "ABC4D4E4F8",
"energy": -286.96891448,
"energy_per_atom": -6.522020783636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.58491448,
"band_gap": 1.835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.067000Z",
"spacegroup": 15
}
]
}