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{
"id": "mp-1018685",
"created_at": "2022-09-04T14:39:24.684710Z",
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{
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{
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{
"id": "mp-1194788",
"created_at": "2022-09-04T14:45:17.793182Z",
"structure_string": "Na2 Y2 B8 H32\n1.0\n4.337834 -6.154956 0.000000\n4.337834 6.154956 0.000000\n0.000000 0.000000 9.217396\nNa Y B H\n2 2 8 32\ndirect\n0.061505 0.061505 0.000000 Na\n0.938495 0.938495 0.500000 Na\n0.652417 0.347583 0.750000 Y\n0.347583 0.652417 0.250000 Y\n0.232332 0.771127 0.032153 B\n0.771127 0.232332 0.967847 B\n0.767668 0.228873 0.532153 B\n0.228873 0.767668 0.467847 B\n0.227604 0.301264 0.249799 B\n0.301264 0.227604 0.750201 B\n0.772396 0.698736 0.749799 B\n0.698736 0.772396 0.250201 B\n0.175164 0.823584 0.924041 H\n0.823584 0.175164 0.075959 H\n0.824836 0.176416 0.424041 H\n0.176416 0.824836 0.575959 H\n0.357234 0.705502 0.000173 H\n0.705502 0.357234 0.999827 H\n0.642766 0.294498 0.500173 H\n0.294498 0.642766 0.499827 H\n0.104597 0.646357 0.095494 H\n0.646357 0.104597 0.904506 H\n0.895403 0.353643 0.595494 H\n0.353643 0.895403 0.404506 H\n0.099551 0.697734 0.379294 H\n0.697734 0.099551 0.620706 H\n0.900449 0.302266 0.879294 H\n0.302266 0.900449 0.120706 H\n0.164762 0.131172 0.255055 H\n0.131172 0.164762 0.744945 H\n0.835238 0.868828 0.755055 H\n0.868828 0.835238 0.244945 H\n0.103304 0.370211 0.275121 H\n0.370211 0.103304 0.724879 H\n0.896696 0.629789 0.775121 H\n0.629789 0.896696 0.224879 H\n0.295612 0.358765 0.128755 H\n0.358765 0.295612 0.871245 H\n0.704388 0.641235 0.628755 H\n0.641235 0.704388 0.371245 H\n0.355490 0.363134 0.339668 H\n0.363134 0.355490 0.660332 H\n0.644510 0.636866 0.839668 H\n0.636866 0.644510 0.160332 H\n",
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{
"id": "mp-556438",
"created_at": "2022-09-04T14:43:59.834653Z",
"structure_string": "K2 Na2 Sm2 Nb2 O10\n1.0\n5.746626 0.000000 0.000000\n0.000000 5.746626 0.000000\n0.000000 0.000000 8.362816\nK Na Sm Nb O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.241280 Na\n0.500000 0.000000 0.758720 Na\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.259429 Nb\n0.000000 0.500000 0.740571 Nb\n0.000000 0.500000 0.964561 O\n0.768074 0.731926 0.667412 O\n0.268074 0.231926 0.332588 O\n0.768074 0.268074 0.667412 O\n0.231926 0.268074 0.667412 O\n0.231926 0.731926 0.667412 O\n0.268074 0.768074 0.332588 O\n0.731926 0.231926 0.332588 O\n0.500000 0.000000 0.035439 O\n0.731926 0.768074 0.332588 O\n",
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"formula_full": "K2 Na2 Sm2 Nb2 O10",
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{
"id": "mp-768453",
"created_at": "2022-09-04T14:47:39.340613Z",
"structure_string": "Lu4 S6 O24\n1.0\n8.219398 -4.541646 0.000000\n8.219398 4.541646 0.000000\n5.709901 0.000000 7.455339\nLu S O\n4 6 24\ndirect\n0.644027 0.644027 0.644027 Lu\n0.144027 0.144027 0.144027 Lu\n0.855973 0.855973 0.855973 Lu\n0.355973 0.355973 0.355973 Lu\n0.250000 0.537447 0.962553 S\n0.462553 0.037447 0.750000 S\n0.037447 0.750000 0.462553 S\n0.962553 0.250000 0.537447 S\n0.537447 0.962553 0.250000 S\n0.750000 0.462553 0.037447 S\n0.009335 0.773043 0.621055 O\n0.773043 0.621055 0.009335 O\n0.409605 0.563916 0.800904 O\n0.273043 0.509335 0.121055 O\n0.621055 0.009335 0.773043 O\n0.490665 0.878945 0.726957 O\n0.199096 0.590395 0.436084 O\n0.090395 0.699096 0.936084 O\n0.300904 0.063916 0.909605 O\n0.436084 0.199096 0.590395 O\n0.063916 0.909605 0.300904 O\n0.878945 0.726957 0.490665 O\n0.121055 0.273043 0.509335 O\n0.936084 0.090395 0.699096 O\n0.563916 0.800904 0.409605 O\n0.699096 0.936084 0.090395 O\n0.909605 0.300904 0.063916 O\n0.800904 0.409605 0.563916 O\n0.509335 0.121055 0.273043 O\n0.378945 0.990665 0.226957 O\n0.726957 0.490665 0.878945 O\n0.590395 0.436084 0.199096 O\n0.226957 0.378945 0.990665 O\n0.990665 0.226957 0.378945 O\n",
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{
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"structure_string": "Ho2 Cd1 S4\n1.0\n-2.749503 2.749503 5.503173\n2.749503 -2.749503 5.503173\n2.749503 2.749503 -5.503173\nHo Cd S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Cd\n0.756324 0.756324 0.000000 S\n0.243676 0.243676 0.000000 S\n0.496110 0.996110 0.500000 S\n0.003890 0.503890 0.500000 S\n",
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{
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{
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{
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{
"id": "mp-1181310",
"created_at": "2022-09-04T14:43:13.463787Z",
"structure_string": "H4 W4 O14\n1.0\n-3.595787 3.786887 4.858520\n3.595787 -3.786887 4.858520\n3.595787 3.786887 -4.858520\nH W O\n4 4 14\ndirect\n0.984544 0.571669 0.912874 H\n0.446261 0.192715 0.753545 H\n0.341205 0.428331 0.412874 H\n0.560830 0.807285 0.253545 H\n0.991829 0.500000 0.491829 W\n0.009165 0.985130 0.524035 W\n0.538904 0.014870 0.024035 W\n0.991829 0.000000 0.991829 W\n0.296492 0.040370 0.086432 O\n0.002367 0.668176 0.330046 O\n0.002367 0.172321 0.834191 O\n0.296492 0.710060 0.756122 O\n0.971026 0.645549 0.825477 O\n0.357431 0.092508 0.764922 O\n0.661870 0.827679 0.830046 O\n0.046063 0.289940 0.586432 O\n0.046063 0.959630 0.256122 O\n0.661870 0.331824 0.334191 O\n0.179928 0.354451 0.325477 O\n0.672414 0.907492 0.264922 O\n0.880313 0.784085 0.596228 O\n0.812142 0.215915 0.096228 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"H",
"W",
"O"
],
"chemical_system": "H-O-W",
"density": 6.0451620598869376,
"density_atomic": 0.08313471085831202,
"volume": 264.6307393489946,
"volume_molar": 7.243834371738711,
"formula_full": "H4 W4 O14",
"formula_reduced": "H2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -171.48662128,
"energy_per_atom": -7.794846421818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.11662128,
"band_gap": 1.282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.989000Z",
"spacegroup": 46
},
{
"id": "mp-864805",
"created_at": "2022-09-04T14:40:23.282238Z",
"structure_string": "Nd2 Cu1 Ir1\n1.0\n0.000000 3.555907 3.555907\n3.555907 0.000000 3.555907\n3.555907 3.555907 0.000000\nNd Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Ir"
],
"chemical_system": "Cu-Ir-Nd",
"density": 10.049951442971548,
"density_atomic": 0.044481437466190876,
"volume": 89.92515143064544,
"volume_molar": 13.538547994491555,
"formula_full": "Nd2 Cu1 Ir1",
"formula_reduced": "Nd2CuIr",
"formula_anonymous": "ABC2",
"energy": -24.15570005,
"energy_per_atom": -6.0389250125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.15570005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.267000Z",
"spacegroup": 225
}
]
}