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{
"id": "mp-1209163",
"created_at": "2022-09-04T14:43:20.477355Z",
"structure_string": "Tb4 Se6 O40\n1.0\n0.000000 -7.005753 0.000000\n-6.149340 3.502877 1.275085\n-0.643002 0.000000 -19.738603\nTb Se O\n4 6 40\ndirect\n0.821855 0.678823 0.607015 Tb\n0.178145 0.321177 0.392985 Tb\n0.143031 0.321177 0.892985 Tb\n0.856969 0.678823 0.107015 Tb\n0.766836 0.590149 0.916005 Se\n0.233164 0.409851 0.083995 Se\n0.176686 0.409851 0.583995 Se\n0.823314 0.590149 0.416005 Se\n0.713333 0.000000 0.750000 Se\n0.286667 0.000000 0.250000 Se\n0.342663 0.613005 0.819615 O\n0.657337 0.386995 0.180385 O\n0.729658 0.386995 0.680385 O\n0.270342 0.613005 0.319615 O\n0.320433 0.698049 0.927050 O\n0.679567 0.301951 0.072950 O\n0.622384 0.301951 0.572950 O\n0.377616 0.698049 0.427050 O\n0.509735 0.404131 0.887084 O\n0.490265 0.595869 0.112916 O\n0.105604 0.595869 0.612916 O\n0.894396 0.404131 0.387084 O\n0.788277 0.709739 0.996718 O\n0.211723 0.290261 0.003282 O\n0.078538 0.290261 0.503282 O\n0.921462 0.709739 0.496718 O\n0.537631 0.934413 0.813651 O\n0.462369 0.065587 0.186349 O\n0.603218 0.065587 0.686349 O\n0.396782 0.934413 0.313651 O\n0.850663 0.772788 0.861773 O\n0.149337 0.227212 0.138227 O\n0.077875 0.227212 0.638227 O\n0.922125 0.772788 0.361773 O\n0.449239 0.530869 0.587644 O\n0.550761 0.469131 0.412356 O\n0.918370 0.469131 0.912356 O\n0.081630 0.530869 0.087644 O\n0.189888 0.002958 0.861934 O\n0.810112 0.997042 0.138066 O\n0.186930 0.997042 0.638066 O\n0.813070 0.002958 0.361934 O\n0.769682 0.976891 0.581276 O\n0.230318 0.023109 0.418724 O\n0.792791 0.023109 0.918724 O\n0.207209 0.976891 0.081276 O\n0.748362 0.794878 0.714179 O\n0.251638 0.205122 0.285821 O\n0.953484 0.205122 0.785821 O\n0.046516 0.794878 0.214179 O\n",
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"elements": [
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],
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"volume": 856.0978546013885,
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"formula_full": "Tb4 Se6 O40",
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"spacegroup": 15
},
{
"id": "mp-1096707",
"created_at": "2022-09-04T14:43:36.146734Z",
"structure_string": "Y2 Hg1 Pt1\n1.0\n-5.714323 6.244516 8.879777\n5.714323 -6.244516 8.879777\n5.714323 6.244516 -8.879777\nY Hg Pt\n2 1 1\ndirect\n0.000000 0.220799 0.220799 Y\n0.000000 0.779201 0.779201 Y\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pt"
],
"chemical_system": "Hg-Pt-Y",
"density": 0.7513565419719944,
"density_atomic": 0.0031559809482718504,
"volume": 1267.4347740249564,
"volume_molar": 190.81676533242697,
"formula_full": "Y2 Hg1 Pt1",
"formula_reduced": "Y2HgPt",
"formula_anonymous": "ABC2",
"energy": -13.21873999,
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"updated_at": "2021-11-28T01:36:15.732000Z",
"spacegroup": 71
},
{
"id": "mp-1207543",
"created_at": "2022-09-04T14:43:20.487615Z",
"structure_string": "Zn20 Ge2 B16 Rh36\n1.0\n17.892312 0.000000 0.000000\n0.000000 17.892312 0.000000\n0.000000 0.000000 2.880888\nZn Ge B Rh\n20 2 16 36\ndirect\n0.550219 0.050219 0.000000 Zn\n0.449781 0.949781 0.000000 Zn\n0.050219 0.449781 0.000000 Zn\n0.949781 0.550219 0.000000 Zn\n0.032127 0.189901 0.000000 Zn\n0.967873 0.810099 0.000000 Zn\n0.189901 0.967873 0.000000 Zn\n0.532127 0.310099 0.000000 Zn\n0.810099 0.032127 0.000000 Zn\n0.467873 0.689901 0.000000 Zn\n0.689901 0.532127 0.000000 Zn\n0.310099 0.467873 0.000000 Zn\n0.209106 0.709106 0.000000 Zn\n0.790894 0.290894 0.000000 Zn\n0.709106 0.790894 0.000000 Zn\n0.290894 0.209106 0.000000 Zn\n0.668831 0.168831 0.000000 Zn\n0.331169 0.831169 0.000000 Zn\n0.168831 0.331169 0.000000 Zn\n0.831169 0.668831 0.000000 Zn\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.334242 0.038962 0.000000 B\n0.665758 0.961038 0.000000 B\n0.038962 0.665758 0.000000 B\n0.834242 0.461038 0.000000 B\n0.961038 0.334242 0.000000 B\n0.165758 0.538962 0.000000 B\n0.538962 0.834242 0.000000 B\n0.461038 0.165758 0.000000 B\n0.167442 0.124479 0.000000 B\n0.832558 0.875521 0.000000 B\n0.124479 0.832558 0.000000 B\n0.667442 0.375521 0.000000 B\n0.875521 0.167442 0.000000 B\n0.332558 0.624479 0.000000 B\n0.624479 0.667442 0.000000 B\n0.375521 0.332558 0.000000 B\n0.254627 0.087328 0.500000 Rh\n0.745373 0.912672 0.500000 Rh\n0.087328 0.745373 0.500000 Rh\n0.754627 0.412672 0.500000 Rh\n0.912672 0.254627 0.500000 Rh\n0.245373 0.587328 0.500000 Rh\n0.587328 0.754627 0.500000 Rh\n0.412672 0.245373 0.500000 Rh\n0.047675 0.325707 0.500000 Rh\n0.952325 0.674293 0.500000 Rh\n0.325707 0.952325 0.500000 Rh\n0.547675 0.174293 0.500000 Rh\n0.674293 0.047675 0.500000 Rh\n0.452325 0.825707 0.500000 Rh\n0.825707 0.547675 0.500000 Rh\n0.174293 0.452325 0.500000 Rh\n0.159800 0.210601 0.500000 Rh\n0.840200 0.789399 0.500000 Rh\n0.210601 0.840200 0.500000 Rh\n0.659800 0.289399 0.500000 Rh\n0.789399 0.159800 0.500000 Rh\n0.340200 0.710601 0.500000 Rh\n0.710601 0.659800 0.500000 Rh\n0.289399 0.340200 0.500000 Rh\n0.097371 0.066508 0.500000 Rh\n0.902629 0.933492 0.500000 Rh\n0.066508 0.902629 0.500000 Rh\n0.597371 0.433492 0.500000 Rh\n0.933492 0.097371 0.500000 Rh\n0.402629 0.566508 0.500000 Rh\n0.566508 0.597371 0.500000 Rh\n0.433492 0.402629 0.500000 Rh\n0.082369 0.582369 0.500000 Rh\n0.917631 0.417631 0.500000 Rh\n0.582369 0.917631 0.500000 Rh\n0.417631 0.082369 0.500000 Rh\n",
"nsites": 74,
"nelements": 4,
"elements": [
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"Ge",
"B",
"Rh"
],
"chemical_system": "B-Ge-Rh-Zn",
"density": 9.598453161157261,
"density_atomic": 0.08023658199460246,
"volume": 922.2725863992812,
"volume_molar": 7.5054801816023415,
"formula_full": "Zn20 Ge2 B16 Rh36",
"formula_reduced": "Zn10Ge(B4Rh9)2",
"formula_anonymous": "AB8C10D18",
"energy": -438.40898645,
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"updated_at": "2021-11-28T01:36:07.300000Z",
"spacegroup": 127
},
{
"id": "mp-2851",
"created_at": "2022-09-04T14:43:20.492900Z",
"structure_string": "V2 Sb4\n1.0\n-3.303106 3.303106 2.803504\n3.303106 -3.303106 2.803504\n3.303106 3.303106 -2.803504\nV Sb\n2 4\ndirect\n0.750000 0.750000 0.000000 V\n0.250000 0.250000 0.000000 V\n0.343091 0.156909 0.500000 Sb\n0.843091 0.343091 0.186183 Sb\n0.656909 0.843091 0.500000 Sb\n0.156909 0.656909 0.813817 Sb\n",
"nsites": 6,
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"elements": [
"V",
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],
"chemical_system": "Sb-V",
"density": 7.992845533792407,
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"volume": 122.35062526665247,
"volume_molar": 12.280211457163228,
"formula_full": "V2 Sb4",
"formula_reduced": "VSb2",
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"energy": -35.8309714,
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"updated_at": "2021-11-28T01:36:13.571000Z",
"spacegroup": 140
},
{
"id": "mp-554162",
"created_at": "2022-09-04T14:43:20.497674Z",
"structure_string": "Ca16 Mn12 O40\n1.0\n5.340001 0.000000 0.000000\n0.000000 5.391315 0.000000\n0.000000 0.000000 27.053394\nCa Mn O\n16 12 40\ndirect\n0.506427 0.959205 0.704692 Ca\n0.993573 0.040795 0.204692 Ca\n0.493573 0.459205 0.795308 Ca\n0.006658 0.457390 0.430541 Ca\n0.993342 0.542610 0.569459 Ca\n0.993573 0.459205 0.704692 Ca\n0.006427 0.540795 0.295308 Ca\n0.006427 0.959205 0.795308 Ca\n0.493573 0.040795 0.295308 Ca\n0.993342 0.957390 0.069459 Ca\n0.506658 0.457390 0.069459 Ca\n0.506658 0.042610 0.569459 Ca\n0.493342 0.957390 0.430541 Ca\n0.493342 0.542610 0.930541 Ca\n0.006658 0.042610 0.930541 Ca\n0.506427 0.540795 0.204692 Ca\n0.000159 0.501935 0.140806 Mn\n0.500159 0.998065 0.859194 Mn\n0.499841 0.001935 0.140806 Mn\n0.500159 0.501935 0.359194 Mn\n0.499841 0.498065 0.640806 Mn\n0.500000 0.000000 0.000000 Mn\n0.999841 0.001935 0.359194 Mn\n0.999841 0.498065 0.859194 Mn\n0.000000 0.500000 0.000000 Mn\n0.000159 0.998065 0.640806 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.946747 0.008227 0.711189 O\n0.707028 0.790401 0.630232 O\n0.208742 0.791859 0.150743 O\n0.075558 0.980630 0.569999 O\n0.792972 0.290401 0.630232 O\n0.792972 0.209599 0.130232 O\n0.924442 0.019370 0.430001 O\n0.053253 0.991773 0.288811 O\n0.294096 0.292468 0.988753 O\n0.707028 0.709599 0.130232 O\n0.708742 0.708141 0.849257 O\n0.794096 0.207532 0.011247 O\n0.575558 0.519370 0.430001 O\n0.424442 0.019370 0.069999 O\n0.205904 0.707532 0.488753 O\n0.708742 0.791859 0.349257 O\n0.446747 0.491773 0.288811 O\n0.446747 0.008227 0.788811 O\n0.791258 0.208141 0.849257 O\n0.791258 0.291859 0.349257 O\n0.794096 0.292468 0.511247 O\n0.291258 0.291859 0.150743 O\n0.207028 0.709599 0.369768 O\n0.575558 0.980630 0.930001 O\n0.705904 0.792468 0.511247 O\n0.294096 0.207532 0.488753 O\n0.208742 0.708141 0.650743 O\n0.291258 0.208141 0.650743 O\n0.292972 0.209599 0.369768 O\n0.205904 0.792468 0.988753 O\n0.207028 0.790401 0.869768 O\n0.075558 0.519370 0.069999 O\n0.292972 0.290401 0.869768 O\n0.053253 0.508227 0.788811 O\n0.924442 0.480630 0.930001 O\n0.553253 0.991773 0.211189 O\n0.946747 0.491773 0.211189 O\n0.553253 0.508227 0.711189 O\n0.424442 0.480630 0.569999 O\n0.705904 0.707532 0.011247 O\n",
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],
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"density": 4.1371435109428205,
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"volume": 778.8571356357762,
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"formula_full": "Ca16 Mn12 O40",
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"energy": -517.05956626,
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"updated_at": "2021-11-28T01:36:18.173000Z",
"spacegroup": 61
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{
"id": "mp-6299",
"created_at": "2022-09-04T14:43:20.502961Z",
"structure_string": "K8 Mg8 S12 O48\n1.0\n10.072140 0.000000 0.000000\n0.000000 10.072140 0.000000\n0.000000 0.000000 10.072140\nK Mg S O\n8 8 12 48\ndirect\n0.200607 0.299393 0.700607 K\n0.299393 0.700607 0.200607 K\n0.700607 0.200607 0.299393 K\n0.799393 0.799393 0.799393 K\n0.433117 0.066883 0.933117 K\n0.066883 0.933117 0.433117 K\n0.933117 0.433117 0.066883 K\n0.566883 0.566883 0.566883 K\n0.150971 0.650971 0.849029 Mg\n0.085576 0.085576 0.085576 Mg\n0.414424 0.914424 0.585576 Mg\n0.585576 0.414424 0.914424 Mg\n0.914424 0.585576 0.414424 Mg\n0.349029 0.349029 0.349029 Mg\n0.849029 0.150971 0.650971 Mg\n0.650971 0.849029 0.150971 Mg\n0.466241 0.731000 0.873958 S\n0.269000 0.373958 0.033759 S\n0.373958 0.033759 0.269000 S\n0.033759 0.269000 0.373958 S\n0.873958 0.466241 0.731000 S\n0.731000 0.873958 0.466241 S\n0.231000 0.626042 0.533759 S\n0.126042 0.966241 0.769000 S\n0.626042 0.533759 0.231000 S\n0.769000 0.126042 0.966241 S\n0.966241 0.769000 0.126042 S\n0.533759 0.231000 0.626042 S\n0.503752 0.591383 0.848362 O\n0.003752 0.908617 0.151638 O\n0.496248 0.091383 0.651638 O\n0.908617 0.151638 0.003752 O\n0.651638 0.496248 0.091383 O\n0.151638 0.003752 0.908617 O\n0.591383 0.848362 0.503752 O\n0.848362 0.503752 0.591383 O\n0.091383 0.651638 0.496248 O\n0.408617 0.348362 0.996248 O\n0.348362 0.996248 0.408617 O\n0.996248 0.408617 0.348362 O\n0.475278 0.945906 0.207685 O\n0.975278 0.554094 0.792315 O\n0.524722 0.445906 0.292315 O\n0.554094 0.792315 0.975278 O\n0.292315 0.524722 0.445906 O\n0.792315 0.975278 0.554094 O\n0.579244 0.673957 0.239439 O\n0.945906 0.207685 0.475278 O\n0.445906 0.292315 0.524722 O\n0.054094 0.707685 0.024722 O\n0.707685 0.024722 0.054094 O\n0.024722 0.054094 0.707685 O\n0.326043 0.739439 0.920756 O\n0.826043 0.760561 0.079244 O\n0.673957 0.239439 0.579244 O\n0.760561 0.079244 0.826043 O\n0.015681 0.192551 0.248953 O\n0.248953 0.015681 0.192551 O\n0.192551 0.248953 0.015681 O\n0.307449 0.751047 0.515681 O\n0.748953 0.484319 0.807449 O\n0.807449 0.748953 0.484319 O\n0.251047 0.984319 0.692551 O\n0.751047 0.515681 0.307449 O\n0.692551 0.251047 0.984319 O\n0.515681 0.307449 0.751047 O\n0.984319 0.692551 0.251047 O\n0.484319 0.807449 0.748953 O\n0.173957 0.260561 0.420756 O\n0.420756 0.173957 0.260561 O\n0.260561 0.420756 0.173957 O\n0.239439 0.579244 0.673957 O\n0.920756 0.326043 0.739439 O\n0.739439 0.920756 0.326043 O\n0.079244 0.826043 0.760561 O\n0.207685 0.475278 0.945906 O\n",
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"volume": 1021.7985008175161,
"volume_molar": 8.09659789510534,
"formula_full": "K8 Mg8 S12 O48",
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"spacegroup": 198
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{
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"formula_full": "Zr16 N8 O20",
"formula_reduced": "Zr4N2O5",
"formula_anonymous": "A2B4C5",
"energy": -440.05084596,
"energy_per_atom": -10.00115559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.42284596,
"band_gap": 2.3774,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.898000Z",
"spacegroup": 1
}
]
}