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{
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{
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{
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"structure_string": "Rb4 S4 N2 O12\n1.0\n3.898266 6.441149 0.000000\n-3.898266 6.441149 0.000000\n0.000000 0.560495 7.737078\nRb S N O\n4 4 2 12\ndirect\n0.288812 0.008325 0.137042 Rb\n0.991675 0.711188 0.362958 Rb\n0.711188 0.991675 0.862958 Rb\n0.008325 0.288812 0.637042 Rb\n0.768654 0.426651 0.135670 S\n0.573349 0.231346 0.364330 S\n0.231346 0.573349 0.864330 S\n0.426651 0.768654 0.635670 S\n0.568870 0.431130 0.250000 N\n0.431130 0.568870 0.750000 N\n0.815766 0.286628 0.996011 O\n0.713372 0.184234 0.503989 O\n0.184234 0.713372 0.003989 O\n0.286628 0.815766 0.496011 O\n0.696500 0.635698 0.075376 O\n0.364302 0.303500 0.424624 O\n0.303500 0.364302 0.924624 O\n0.635698 0.696500 0.575376 O\n0.933472 0.360168 0.256139 O\n0.639832 0.066528 0.243861 O\n0.066528 0.639832 0.743861 O\n0.360168 0.933472 0.756139 O\n",
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{
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"structure_string": "Li14 Ni2 O8 F4\n1.0\n-3.026416 -1.498589 4.296487\n5.786642 -6.024388 4.429903\n0.333578 3.705426 4.339884\nLi Ni O F\n14 2 8 4\ndirect\n0.882035 0.137233 0.462595 Li\n0.882024 0.637293 0.962572 Li\n0.482452 0.026295 0.720571 Li\n0.482342 0.526298 0.220562 Li\n0.801184 0.242261 0.879790 Li\n0.801112 0.742249 0.379842 Li\n0.362431 0.159341 0.129220 Li\n0.362419 0.659308 0.629198 Li\n0.238533 0.270211 0.624817 Li\n0.238490 0.770226 0.124862 Li\n0.540762 0.434240 0.723368 Li\n0.540786 0.934287 0.223505 Li\n0.057227 0.386503 0.080524 Li\n0.057183 0.886474 0.580575 Li\n0.993981 0.507391 0.515473 Ni\n0.994183 0.007375 0.015473 Ni\n0.767726 0.050407 0.824788 O\n0.767506 0.550409 0.324911 O\n0.919904 0.325764 0.551041 O\n0.919891 0.825776 0.051123 O\n0.123148 0.174647 0.939971 O\n0.123012 0.674669 0.440025 O\n0.181881 0.476634 0.734391 O\n0.182046 0.976631 0.234334 O\n0.544599 0.124938 0.408195 F\n0.544554 0.624980 0.908224 F\n0.443348 0.355392 0.068264 F\n0.443288 0.855370 0.568338 F\n",
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{
"id": "mp-554148",
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"structure_string": "K2 Fe2 Mo4 O16\n1.0\n5.758453 0.000000 0.000001\n-2.879226 4.986965 -0.000001\n0.000002 -0.000001 14.815678\nK Fe Mo O\n2 2 4 16\ndirect\n0.000000 0.000000 0.749999 K\n0.000000 0.000000 0.249999 K\n0.000000 0.000000 0.500012 Fe\n0.999999 0.999998 0.999991 Fe\n0.666667 0.333333 0.881706 Mo\n0.333333 0.666667 0.618293 Mo\n0.666667 0.333333 0.381717 Mo\n0.333333 0.666666 0.118284 Mo\n0.666667 0.333333 0.763623 O\n0.666667 0.333333 0.263607 O\n0.333333 0.666667 0.736379 O\n0.333334 0.666667 0.236392 O\n0.134046 0.811923 0.581203 O\n0.865953 0.188083 0.418778 O\n0.322129 0.134047 0.418778 O\n0.677876 0.865954 0.581203 O\n0.677873 0.811919 0.081222 O\n0.865954 0.677876 0.918798 O\n0.188081 0.865954 0.081222 O\n0.134046 0.322128 0.081222 O\n0.322124 0.188077 0.918798 O\n0.811923 0.134046 0.918798 O\n0.188077 0.322124 0.581203 O\n0.811918 0.677871 0.418778 O\n",
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{
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"density_atomic": 0.044096288502220325,
"volume": 453.5529106716763,
"volume_molar": 13.656797350862705,
"formula_full": "P2 C4 N6 Cl8",
"formula_reduced": "PC2N3Cl4",
"formula_anonymous": "AB2C3D4",
"energy": -122.99685051,
"energy_per_atom": -6.1498425255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -115.91885051,
"band_gap": 3.7505,
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"is_magnetic": false,
"total_magnetization": 0.0039726,
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"updated_at": "2021-11-28T01:39:20.831000Z",
"spacegroup": 63
},
{
"id": "mp-1204387",
"created_at": "2022-09-04T14:48:22.526172Z",
"structure_string": "V6 As4 H8 O26\n1.0\n5.182103 0.015805 0.849788\n0.186825 7.599236 2.462373\n0.004397 0.109471 12.619555\nV As H O\n6 4 8 26\ndirect\n0.017369 0.208496 0.679133 V\n0.982631 0.791504 0.320867 V\n0.483417 0.315278 0.834450 V\n0.516583 0.684722 0.165550 V\n0.248571 0.769041 0.740744 V\n0.751429 0.230959 0.259256 V\n0.683461 0.867147 0.885984 As\n0.316539 0.132853 0.114016 As\n0.824119 0.634712 0.610726 As\n0.175881 0.365288 0.389274 As\n0.745962 0.213754 0.506514 H\n0.254038 0.786246 0.493486 H\n0.655257 0.038760 0.609310 H\n0.344743 0.961240 0.390690 H\n0.835618 0.476533 0.897702 H\n0.164382 0.523467 0.102298 H\n0.749678 0.296821 0.001434 H\n0.250322 0.703179 0.998566 H\n0.682833 0.845293 0.025841 O\n0.317167 0.154707 0.974159 O\n0.380811 0.818850 0.869393 O\n0.619189 0.181150 0.130607 O\n0.907875 0.719992 0.847781 O\n0.092125 0.280008 0.152219 O\n0.741913 0.088893 0.812093 O\n0.258087 0.911107 0.187907 O\n0.757376 0.415162 0.690346 O\n0.242624 0.584838 0.309654 O\n0.131292 0.673943 0.627722 O\n0.868708 0.326057 0.372278 O\n0.820114 0.652867 0.473365 O\n0.179886 0.347133 0.526635 O\n0.606523 0.778901 0.654919 O\n0.393477 0.221099 0.345081 O\n0.241347 0.247421 0.751395 O\n0.758653 0.752579 0.248605 O\n0.168794 0.983539 0.672406 O\n0.831206 0.016461 0.327594 O\n0.333033 0.512210 0.825774 O\n0.666967 0.487790 0.174226 O\n0.731783 0.154949 0.589516 O\n0.268217 0.845051 0.410484 O\n0.770220 0.355751 0.917705 O\n0.229780 0.644249 0.082295 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-V",
"density": 3.449616612636108,
"density_atomic": 0.08879679339726984,
"volume": 495.5133886777586,
"volume_molar": 6.781934943368301,
"formula_full": "V6 As4 H8 O26",
"formula_reduced": "V3As2H4O13",
"formula_anonymous": "A2B3C4D13",
"energy": -311.99249746000004,
"energy_per_atom": -7.090738578636365,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -283.93049746,
"band_gap": 1.4995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.172000Z",
"spacegroup": 2
}
]
}