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{
"id": "mp-1220959",
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{
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"structure_string": "Na7 Cu3 O8\n1.0\n5.510656 0.000000 0.000000\n-0.024243 6.530399 0.000000\n-2.364684 -2.064264 6.732529\nNa Cu O\n7 3 8\ndirect\n0.271738 0.415851 0.385381 Na\n0.561867 0.160630 0.721720 Na\n0.763297 0.606587 0.042940 Na\n0.000000 0.000000 0.500000 Na\n0.236703 0.393413 0.957060 Na\n0.438133 0.839370 0.278280 Na\n0.728262 0.584149 0.614619 Na\n0.726694 0.241387 0.233279 Cu\n0.000000 0.000000 0.000000 Cu\n0.273306 0.758613 0.766721 Cu\n0.601586 0.503151 0.260258 O\n0.623304 0.190918 0.430109 O\n0.894551 0.275728 0.053055 O\n0.848653 0.970654 0.181273 O\n0.151347 0.029346 0.818727 O\n0.105449 0.724272 0.946945 O\n0.376696 0.809082 0.569891 O\n0.398414 0.496849 0.739742 O\n",
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{
"id": "mp-1200935",
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"structure_string": "Ba8 Ga4 Sb4 Te20\n1.0\n9.785476 0.000000 0.000000\n0.000000 9.994100 0.000000\n0.000000 0.000000 13.673562\nBa Ga Sb Te\n8 4 4 20\ndirect\n0.007168 0.122224 0.825904 Ba\n0.492832 0.377776 0.325904 Ba\n0.507168 0.877776 0.174096 Ba\n0.992832 0.622224 0.674096 Ba\n0.992832 0.877776 0.174096 Ba\n0.507168 0.622224 0.674096 Ba\n0.492832 0.122224 0.825904 Ba\n0.007168 0.377776 0.325904 Ba\n0.250000 0.335245 0.600030 Ga\n0.250000 0.164755 0.100030 Ga\n0.750000 0.664755 0.399970 Ga\n0.750000 0.835245 0.899970 Ga\n0.250000 0.982881 0.528818 Sb\n0.250000 0.517119 0.028818 Sb\n0.750000 0.017119 0.471182 Sb\n0.750000 0.482881 0.971182 Sb\n0.034550 0.176932 0.560614 Te\n0.465450 0.323068 0.060614 Te\n0.534550 0.823068 0.439386 Te\n0.965450 0.676932 0.939386 Te\n0.965450 0.823068 0.439386 Te\n0.534550 0.676932 0.939386 Te\n0.465450 0.176932 0.560614 Te\n0.034550 0.323068 0.060614 Te\n0.250000 0.881210 0.724494 Te\n0.250000 0.618790 0.224494 Te\n0.750000 0.118790 0.275506 Te\n0.750000 0.381210 0.775506 Te\n0.250000 0.397251 0.787911 Te\n0.250000 0.102749 0.287911 Te\n0.750000 0.602749 0.212089 Te\n0.750000 0.897251 0.712089 Te\n0.250000 0.952394 0.989819 Te\n0.250000 0.547606 0.489819 Te\n0.750000 0.047606 0.010181 Te\n0.750000 0.452394 0.510181 Te\n",
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{
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"created_at": "2022-09-04T14:46:56.745918Z",
"structure_string": "K6 H2 Se4 O16\n1.0\n3.011338 7.660968 0.000000\n-3.011338 7.660968 0.000000\n0.000000 2.408538 10.091431\nK H Se O\n6 2 4 16\ndirect\n0.931789 0.460590 0.847899 K\n0.460590 0.931789 0.347899 K\n0.069770 0.540059 0.151836 K\n0.540059 0.069770 0.651836 K\n0.758011 0.239108 0.250501 K\n0.239108 0.758011 0.750501 K\n0.023409 0.975454 0.009404 H\n0.975454 0.023409 0.509404 H\n0.347892 0.887881 0.038353 Se\n0.887881 0.347892 0.538353 Se\n0.654532 0.115605 0.960410 Se\n0.115605 0.654532 0.460410 Se\n0.167238 0.148433 0.101596 O\n0.148433 0.167238 0.601596 O\n0.829249 0.852961 0.898965 O\n0.852961 0.829249 0.398965 O\n0.590281 0.664247 0.118084 O\n0.664247 0.590281 0.618084 O\n0.406078 0.334763 0.882256 O\n0.334763 0.406078 0.382256 O\n0.179111 0.824420 0.064384 O\n0.824420 0.179111 0.564384 O\n0.822598 0.172280 0.937502 O\n0.172280 0.822598 0.437502 O\n0.404302 0.903004 0.875104 O\n0.903004 0.404302 0.375104 O\n0.593768 0.096568 0.124107 O\n0.096568 0.593768 0.624107 O\n",
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"formula_full": "K6 H2 Se4 O16",
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{
"id": "mp-761686",
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"structure_string": "Na8 Bi4 O12\n1.0\n5.157481 2.984468 0.000000\n-5.157481 2.984468 0.000000\n0.000000 1.879988 11.172765\nNa Bi O\n8 4 12\ndirect\n0.847054 0.678620 0.001357 Na\n0.678620 0.847054 0.501357 Na\n0.000000 0.500000 0.500000 Na\n0.916162 0.083838 0.750000 Na\n0.083838 0.916162 0.250000 Na\n0.321380 0.152946 0.498643 Na\n0.500000 0.000000 0.000000 Na\n0.152946 0.321380 0.998643 Na\n0.582547 0.417453 0.750000 Bi\n0.249749 0.750251 0.750000 Bi\n0.417453 0.582547 0.250000 Bi\n0.750251 0.249749 0.250000 Bi\n0.979207 0.776174 0.637786 O\n0.909026 0.421662 0.858656 O\n0.776174 0.979207 0.137786 O\n0.504624 0.700916 0.863374 O\n0.421662 0.909026 0.358656 O\n0.700916 0.504624 0.363374 O\n0.299084 0.495376 0.636626 O\n0.578338 0.090974 0.641344 O\n0.495376 0.299084 0.136626 O\n0.223826 0.020793 0.862214 O\n0.090974 0.578338 0.141344 O\n0.020793 0.223826 0.362214 O\n",
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{
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{
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"id": "mp-975208",
"created_at": "2022-09-04T14:46:56.785924Z",
"structure_string": "Rb1 Ru1 O3\n1.0\n3.978586 0.000000 0.000000\n0.000000 3.978586 0.000000\n0.000000 0.000000 3.978586\nRb Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Ru",
"O"
],
"chemical_system": "O-Rb-Ru",
"density": 6.184041013311599,
"density_atomic": 0.0793932817576944,
"volume": 62.97762089316109,
"volume_molar": 7.58520195497066,
"formula_full": "Rb1 Ru1 O3",
"formula_reduced": "RbRuO3",
"formula_anonymous": "ABC3",
"energy": -32.29093095,
"energy_per_atom": -6.458186190000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.22993095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0416099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.909000Z",
"spacegroup": 221
},
{
"id": "mp-1094228",
"created_at": "2022-09-04T14:46:56.791249Z",
"structure_string": "Mg4 Sn2\n1.0\n1.630705 -2.824464 0.000000\n1.630705 2.824464 0.000000\n0.000000 0.000000 15.914288\nMg Sn\n4 2\ndirect\n0.333333 0.666667 0.917008 Mg\n0.666667 0.333333 0.753732 Mg\n0.333333 0.666667 0.246268 Mg\n0.666667 0.333333 0.082992 Mg\n0.333333 0.666667 0.590360 Sn\n0.666667 0.333333 0.409640 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 3.7905156465780987,
"density_atomic": 0.040928195286691824,
"volume": 146.59820590601402,
"volume_molar": 14.713917185491328,
"formula_full": "Mg4 Sn2",
"formula_reduced": "Mg2Sn",
"formula_anonymous": "AB2",
"energy": -14.42352597,
"energy_per_atom": -2.403920995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.42352597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.429000Z",
"spacegroup": 164
}
]
}