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{
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{
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{
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"structure_string": "Sr4 Y4 Ti4 O14\n1.0\n-2.765257 2.791606 12.370270\n2.765257 -2.791606 12.370270\n2.765257 2.791606 -12.370270\nSr Y Ti O\n4 4 4 14\ndirect\n0.833860 0.837470 0.961492 Sr\n0.166140 0.127632 0.003610 Sr\n0.624022 0.627632 0.961492 Sr\n0.375978 0.337470 0.003610 Sr\n0.500000 0.471638 0.971638 Y\n0.000000 0.971638 0.971638 Y\n0.204016 0.765568 0.469584 Y\n0.795984 0.265568 0.561552 Y\n0.942968 0.414369 0.472947 Ti\n0.057032 0.529980 0.471402 Ti\n0.558578 0.029980 0.472947 Ti\n0.441422 0.914369 0.471402 Ti\n0.822751 0.665794 0.988546 O\n0.177249 0.165794 0.843043 O\n0.692253 0.663783 0.482315 O\n0.307747 0.790062 0.971531 O\n0.318531 0.290062 0.482315 O\n0.681469 0.163783 0.971531 O\n0.181564 0.153337 0.463735 O\n0.818436 0.282171 0.971773 O\n0.810398 0.782171 0.463735 O\n0.189602 0.653337 0.971773 O\n0.374635 0.772213 0.480619 O\n0.625365 0.105984 0.397578 O\n0.208405 0.605984 0.480619 O\n0.791595 0.272213 0.397578 O\n",
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{
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"created_at": "2022-09-04T14:45:20.123002Z",
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{
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"structure_string": "Sr2 Ni1 Te1 O6\n1.0\n3.980642 0.000000 3.955924\n0.011609 4.071421 3.970193\n0.011609 -4.071421 3.970193\nSr Ni Te O\n2 1 1 6\ndirect\n0.500000 0.250043 0.749957 Sr\n0.500000 0.749957 0.250043 Sr\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Te\n0.000000 0.259720 0.740280 O\n0.000000 0.740280 0.259720 O\n0.482968 0.212820 0.212820 O\n0.517032 0.787180 0.787180 O\n0.091225 0.695648 0.695648 O\n0.908775 0.304352 0.304352 O\n",
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{
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{
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"structure_string": "Ca6 Ga10\n1.0\n2.236843 -5.421437 0.000000\n2.236843 5.421437 0.000000\n0.000000 0.000000 15.049049\nCa Ga\n6 10\ndirect\n0.869680 0.130320 0.750000 Ca\n0.130320 0.869680 0.250000 Ca\n0.411860 0.588140 0.110008 Ca\n0.588140 0.411860 0.889992 Ca\n0.588140 0.411860 0.610008 Ca\n0.411860 0.588140 0.389992 Ca\n0.162029 0.837971 0.750000 Ga\n0.837971 0.162029 0.250000 Ga\n0.707799 0.292201 0.400336 Ga\n0.292201 0.707799 0.599664 Ga\n0.292201 0.707799 0.900336 Ga\n0.707799 0.292201 0.099664 Ga\n0.884916 0.115084 0.533997 Ga\n0.115084 0.884916 0.466003 Ga\n0.115084 0.884916 0.033997 Ga\n0.884916 0.115084 0.966003 Ga\n",
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{
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"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n8.050358 2.582977 0.000000\n-8.050358 2.582977 0.000000\n0.000000 1.257224 5.327641\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.220054 0.076487 0.144419 Ca\n0.076487 0.220054 0.644419 Ca\n0.241489 0.742181 0.503164 Zn\n0.742181 0.241489 0.003164 Zn\n0.345575 0.621171 0.023398 Si\n0.621171 0.345575 0.523398 Si\n0.761950 0.927709 0.226822 H\n0.927709 0.761950 0.726822 H\n0.663882 0.687784 0.401448 H\n0.687784 0.663882 0.901448 H\n0.813173 0.896117 0.360576 O\n0.896117 0.813173 0.860576 O\n0.954897 0.668283 0.456867 O\n0.668283 0.954897 0.956867 O\n0.150511 0.563742 0.851375 O\n0.563742 0.150511 0.351375 O\n0.207502 0.524818 0.321966 O\n0.524818 0.207502 0.821966 O\n0.438942 0.348533 0.449964 O\n0.348533 0.438942 0.949964 O\n",
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"elements": [
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],
"chemical_system": "Ca-H-O-Si-Zn",
"density": 3.231452062808608,
"density_atomic": 0.0902670635093662,
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"formula_full": "Ca2 Zn2 Si2 H4 O10",
"formula_reduced": "CaZnSiH2O5",
"formula_anonymous": "ABCD2E5",
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"updated_at": "2021-11-28T01:37:02.467000Z",
"spacegroup": 9
},
{
"id": "mp-1036537",
"created_at": "2022-09-04T14:45:20.034914Z",
"structure_string": "Li1 Mg14 Al1 O16\n1.0\n4.230901 0.000000 0.000000\n0.000000 8.465756 0.000000\n0.000000 0.000000 8.489971\nLi Mg Al O\n1 14 1 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.257554 Mg\n0.500000 0.000000 0.742446 Mg\n0.500000 0.500000 0.252465 Mg\n0.500000 0.500000 0.747535 Mg\n0.500000 0.249747 0.000000 Mg\n0.500000 0.244511 0.500000 Mg\n0.500000 0.750253 0.000000 Mg\n0.500000 0.755489 0.500000 Mg\n0.000000 0.247822 0.255550 Mg\n0.000000 0.247822 0.744450 Mg\n0.000000 0.752178 0.255550 Mg\n0.000000 0.752178 0.744450 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.234777 0.000000 O\n0.000000 0.254439 0.500000 O\n0.000000 0.765223 0.000000 O\n0.000000 0.745561 0.500000 O\n0.500000 0.249547 0.248445 O\n0.500000 0.249547 0.751555 O\n0.500000 0.750453 0.248445 O\n0.500000 0.750453 0.751555 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.222249 O\n0.000000 0.000000 0.777751 O\n0.000000 0.500000 0.244989 O\n0.000000 0.500000 0.755011 O\n",
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Li-Mg-O",
"density": 3.4412079800687456,
"density_atomic": 0.10523135465957012,
"volume": 304.09187550157424,
"volume_molar": 5.722762744508986,
"formula_full": "Li1 Mg14 Al1 O16",
"formula_reduced": "LiMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -204.41322261,
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"updated_at": "2021-11-28T01:36:57.682000Z",
"spacegroup": 47
},
{
"id": "mp-1186380",
"created_at": "2022-09-04T14:45:20.038574Z",
"structure_string": "Pa3 Cd1\n1.0\n4.625337 0.000000 0.000000\n0.000000 4.625337 0.000000\n0.000000 0.000000 4.625337\nPa Cd\n3 1\ndirect\n0.500000 0.500000 0.000000 Pa\n0.500000 0.000000 0.500000 Pa\n0.000000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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],
"chemical_system": "Cd-Pa",
"density": 13.51744309178489,
"density_atomic": 0.040423121700647255,
"volume": 98.95326812268316,
"volume_molar": 14.897762732420471,
"formula_full": "Pa3 Cd1",
"formula_reduced": "Pa3Cd",
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"energy": -28.67656229,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:08.502000Z",
"spacegroup": 221
}
]
}