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{
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{
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{
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{
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{
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"structure_string": "Na1 Ce1 Zr1 Nb1 O6\n1.0\n0.000000 -4.107343 -4.107343\n4.107343 0.000000 -4.107343\n4.107343 -4.107343 0.000000\nNa Ce Zr Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.754492 0.245508 0.245508 O\n0.245508 0.754492 0.754492 O\n0.754492 0.245508 0.754492 O\n0.245508 0.754492 0.245508 O\n0.754492 0.754492 0.245508 O\n0.245508 0.245508 0.754492 O\n",
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{
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{
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{
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"structure_string": "K1 Mg6 Ti1\n1.0\n3.289053 -5.696807 0.000000\n3.289053 5.696807 0.000000\n0.000000 0.000000 5.179504\nK Mg Ti\n1 6 1\ndirect\n0.666667 0.333333 0.000000 K\n0.841033 0.682066 0.500000 Mg\n0.317934 0.158967 0.500000 Mg\n0.841033 0.158967 0.500000 Mg\n0.178304 0.356609 0.000000 Mg\n0.643391 0.821696 0.000000 Mg\n0.178304 0.821696 0.000000 Mg\n0.333333 0.666667 0.500000 Ti\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Ti"
],
"chemical_system": "K-Mg-Ti",
"density": 1.9916029400786488,
"density_atomic": 0.041216341557851865,
"volume": 194.097770389715,
"volume_molar": 14.6110511811128,
"formula_full": "K1 Mg6 Ti1",
"formula_reduced": "KMg6Ti",
"formula_anonymous": "ABC6",
"energy": -16.46069888,
"energy_per_atom": -2.05758736,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.846000Z",
"spacegroup": 187
},
{
"id": "mp-600038",
"created_at": "2022-09-04T14:44:11.380462Z",
"structure_string": "Si10 O20\n1.0\n6.469205 0.000000 0.000000\n0.000000 6.959789 0.000000\n0.000000 0.000000 13.918718\nSi O\n10 20\ndirect\n0.500621 0.000000 0.115272 Si\n0.499379 0.000000 0.615272 Si\n0.499379 0.000000 0.884728 Si\n0.500621 0.000000 0.384728 Si\n0.262455 0.269487 0.250000 Si\n0.737545 0.730513 0.750000 Si\n0.737545 0.269487 0.750000 Si\n0.262455 0.730513 0.250000 Si\n0.881594 0.000000 0.250000 Si\n0.118406 0.000000 0.750000 Si\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.381683 0.192512 0.153797 O\n0.618317 0.807488 0.653797 O\n0.618317 0.192512 0.846203 O\n0.381683 0.807488 0.346203 O\n0.618317 0.807488 0.846203 O\n0.381683 0.192512 0.346203 O\n0.381683 0.807488 0.153797 O\n0.618317 0.192512 0.653797 O\n0.738751 0.000000 0.153579 O\n0.261249 0.000000 0.653579 O\n0.261249 0.000000 0.846421 O\n0.738751 0.000000 0.346421 O\n0.261553 0.500000 0.250000 O\n0.738447 0.500000 0.750000 O\n0.024471 0.192650 0.250000 O\n0.975529 0.807350 0.750000 O\n0.975529 0.192650 0.750000 O\n0.024471 0.807350 0.250000 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.5920763117346137,
"density_atomic": 0.047871279119041696,
"volume": 626.6805598697057,
"volume_molar": 12.57986181030325,
"formula_full": "Si10 O20",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -250.46795823,
"energy_per_atom": -8.348931941,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -236.72795823,
"band_gap": 5.4989,
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"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.063000Z",
"spacegroup": 51
},
{
"id": "mp-1215204",
"created_at": "2022-09-04T14:44:11.383566Z",
"structure_string": "Zr1 Ti2 O1\n1.0\n2.340333 -4.228141 0.000000\n2.340333 4.228141 0.000000\n0.000000 0.000000 3.032517\nZr Ti O\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.671315 0.328685 0.500000 Ti\n0.328685 0.671315 0.500000 Ti\n0.500000 0.500000 0.000000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.6155672187436085,
"density_atomic": 0.06664992013142149,
"volume": 60.01507566869892,
"volume_molar": 9.035480834973901,
"formula_full": "Zr1 Ti2 O1",
"formula_reduced": "ZrTi2O",
"formula_anonymous": "ABC2",
"energy": -35.672147679999995,
"energy_per_atom": -8.918036919999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.98514768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.880000Z",
"spacegroup": 65
},
{
"id": "mp-1205446",
"created_at": "2022-09-04T14:44:11.052415Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.492337 0.000000 0.000000\n0.000000 7.026835 0.000000\n0.000000 3.613163 32.035653\nHg Br O\n32 12 16\ndirect\n0.131049 0.863273 0.493249 Hg\n0.368951 0.863273 0.993249 Hg\n0.868951 0.136727 0.506751 Hg\n0.631049 0.136727 0.006751 Hg\n0.669340 0.592561 0.460890 Hg\n0.830660 0.592561 0.960890 Hg\n0.330660 0.407439 0.539110 Hg\n0.169340 0.407439 0.039110 Hg\n0.676551 0.823808 0.391300 Hg\n0.823449 0.823808 0.891300 Hg\n0.323449 0.176192 0.608700 Hg\n0.176551 0.176192 0.108700 Hg\n0.129810 0.453747 0.429960 Hg\n0.370190 0.453747 0.929960 Hg\n0.870190 0.546253 0.570040 Hg\n0.629810 0.546253 0.070040 Hg\n0.924296 0.272602 0.376423 Hg\n0.575704 0.272602 0.876423 Hg\n0.075704 0.727398 0.623577 Hg\n0.424296 0.727398 0.123577 Hg\n0.911552 0.010030 0.287069 Hg\n0.588448 0.010030 0.787069 Hg\n0.088448 0.989970 0.712931 Hg\n0.411552 0.989970 0.212931 Hg\n0.132033 0.572818 0.280284 Hg\n0.367967 0.572818 0.780284 Hg\n0.867967 0.427182 0.719716 Hg\n0.632033 0.427182 0.219716 Hg\n0.432554 0.190340 0.321901 Hg\n0.067446 0.190340 0.821901 Hg\n0.567446 0.809660 0.678099 Hg\n0.932554 0.809660 0.178099 Hg\n0.498760 0.174558 0.443917 Br\n0.001240 0.174558 0.943917 Br\n0.501240 0.825442 0.556083 Br\n0.998760 0.825442 0.056083 Br\n0.182334 0.840785 0.370890 Br\n0.317666 0.840785 0.870890 Br\n0.817666 0.159215 0.629110 Br\n0.682334 0.159215 0.129110 Br\n0.648782 0.601523 0.311622 Br\n0.851218 0.601523 0.811622 Br\n0.351218 0.398477 0.688378 Br\n0.148782 0.398477 0.188378 Br\n0.271986 0.592231 0.480206 O\n0.228014 0.592231 0.980206 O\n0.728014 0.407769 0.519794 O\n0.771986 0.407769 0.019794 O\n0.724136 0.077676 0.342007 O\n0.775864 0.077676 0.842007 O\n0.275864 0.922324 0.657993 O\n0.224136 0.922324 0.157993 O\n0.108624 0.849242 0.250240 O\n0.391376 0.849242 0.750240 O\n0.891376 0.150758 0.749760 O\n0.608624 0.150758 0.249760 O\n0.135164 0.291196 0.307827 O\n0.364836 0.291196 0.807827 O\n0.864836 0.708804 0.692173 O\n0.635164 0.708804 0.192173 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 8.67342926879744,
"density_atomic": 0.04105413053747374,
"volume": 1461.4850981981626,
"volume_molar": 14.668781633319597,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -145.89521449,
"energy_per_atom": -2.4315869081666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49521449,
"band_gap": 0.6139,
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"is_magnetic": false,
"total_magnetization": 0.0107937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.989000Z",
"spacegroup": 14
}
]
}