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{
"id": "jvasp-108106",
"created_at": "2022-09-04T14:36:22.568074Z",
"updated_at": "2022-09-04T14:36:22.568098Z",
"structure_string": "Li1 La1 Ti2 O6\n1.0\n4.752791 -0.000000 2.744025\n1.584264 4.480975 2.744025\n-0.000000 -0.000000 5.488051\nLi La Ti O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.499999 0.500001 La\n0.250000 0.250000 0.250001 Ti\n0.749999 0.749999 0.750002 Ti\n0.500000 0.000000 0.000000 O\n-0.000000 0.499999 0.500001 O\n0.000000 0.000000 0.500000 O\n0.500000 0.499999 0.000001 O\n-0.000000 0.499999 0.000001 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "jvasp-108104",
"created_at": "2022-09-04T14:36:19.993713Z",
"updated_at": "2022-09-04T14:36:19.993733Z",
"structure_string": "Mg3 Hg1 Au2\n1.0\n3.323611 -0.000000 0.000000\n0.000000 3.323611 0.000000\n-0.000000 -0.000000 10.234938\nMg Hg Au\n3 1 2\ndirect\n0.500000 0.500000 0.186224 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.813777 Mg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.340582 Au\n0.000000 0.000000 0.659419 Au\n",
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{
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"created_at": "2022-09-04T14:38:18.693676Z",
"updated_at": "2022-09-04T14:38:18.693704Z",
"structure_string": "Mn2 Ga1 Ni1\n1.0\n3.425783 -0.000000 1.655447\n-0.799964 3.331073 1.655447\n0.000000 0.000000 4.372384\nMn Ga Ni\n2 1 1\ndirect\n0.500000 0.500000 0.000001 Mn\n0.750000 0.250000 0.500001 Mn\n0.000000 0.000000 0.000000 Ga\n0.250001 0.749999 0.500000 Ni\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.08016738080044596,
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"formula_full": "Mn2 Ga1 Ni1",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-108102",
"created_at": "2022-09-04T14:38:18.545099Z",
"updated_at": "2022-09-04T14:38:18.545118Z",
"structure_string": "Mg1 Zn3 O4\n1.0\n5.497900 0.001310 2.826043\n4.520247 3.129580 2.826043\n-0.000246 -0.000077 5.652666\nMg Zn O\n1 3 4\ndirect\n0.748522 0.748521 0.582773 Mg\n0.249944 0.249944 0.084738 Zn\n0.500841 0.500841 0.168679 Zn\n0.000976 0.000975 0.663570 Zn\n0.937455 0.937454 0.395294 O\n0.441445 0.441444 0.891757 O\n0.191578 0.191577 0.477947 O\n0.691281 0.691280 0.973245 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Mg-O-Zn",
"density": 4.859360916809028,
"density_atomic": 0.08227967973744607,
"volume": 97.22935268498794,
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"formula_full": "Mg1 Zn3 O4",
"formula_reduced": "MgZn3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.3480417812499999,
"spacegroup": 8
},
{
"id": "jvasp-108101",
"created_at": "2022-09-04T14:36:15.943944Z",
"updated_at": "2022-09-04T14:36:15.943971Z",
"structure_string": "Mg2 Zn2 Cu2\n1.0\n4.385960 -0.008159 -2.475905\n-1.474534 4.104985 -2.518266\n0.006470 0.008159 5.036537\nMg Zn Cu\n2 2 2\ndirect\n0.121920 0.871920 0.250001 Mg\n0.878081 0.128081 0.750001 Mg\n0.500001 0.500001 0.500001 Zn\n0.500000 -0.000000 0.000000 Zn\n0.500001 0.500000 0.000001 Cu\n0.000001 0.500001 0.500001 Cu\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.605320204201625,
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"volume": 90.80452430045037,
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"formula_full": "Mg2 Zn2 Cu2",
"formula_reduced": "MgZnCu",
"formula_anonymous": "ABC",
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"spacegroup": 74
},
{
"id": "jvasp-108100",
"created_at": "2022-09-04T14:38:18.607235Z",
"updated_at": "2022-09-04T14:38:18.607259Z",
"structure_string": "Mn2 In1 Sn1 Pd4\n1.0\n4.326555 -0.006089 6.540949\n1.963015 3.855604 6.540949\n-0.009949 -0.006089 7.842384\nMn In Sn Pd\n2 1 1 4\ndirect\n0.251293 0.251294 0.251294 Mn\n0.748705 0.748705 0.748708 Mn\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 Sn\n0.624207 0.624207 0.624210 Pd\n0.125803 0.125803 0.125803 Pd\n0.874196 0.874196 0.874199 Pd\n0.375791 0.375791 0.375793 Pd\n",
"nsites": 8,
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"density": 9.729368869963572,
"density_atomic": 0.060946915556275016,
"volume": 131.2617698038097,
"volume_molar": 9.880960677065747,
"formula_full": "Mn2 In1 Sn1 Pd4",
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"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.1516898690948274,
"spacegroup": 166
},
{
"id": "jvasp-10810",
"created_at": "2022-09-04T14:36:35.938068Z",
"updated_at": "2022-09-04T14:36:35.938102Z",
"structure_string": "Mg2 Ti4 O10\n1.0\n0.000000 4.829735 -0.001315\n3.393641 0.000000 0.000000\n0.000000 0.001209 -11.968433\nMg Ti O\n2 4 10\ndirect\n0.123210 0.250000 0.249934 Mg\n0.876791 0.750000 0.750066 Mg\n0.588343 0.750000 0.102996 Ti\n0.411658 0.250000 0.897004 Ti\n0.411801 0.250000 0.603040 Ti\n0.588200 0.750000 0.396960 Ti\n0.575525 0.250000 0.750017 O\n0.424476 0.750000 0.249982 O\n0.424149 0.250000 0.072658 O\n0.575852 0.750000 0.927341 O\n0.424068 0.250000 0.427371 O\n0.575933 0.750000 0.572628 O\n0.935830 0.750000 0.359222 O\n0.064171 0.250000 0.640777 O\n0.064037 0.250000 0.859353 O\n0.935965 0.750000 0.140647 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-O-Ti",
"density": 3.386575587058584,
"density_atomic": 0.0815630581963019,
"volume": 196.1672398488541,
"volume_molar": 7.383417067940504,
"formula_full": "Mg2 Ti4 O10",
"formula_reduced": "MgTi2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 59
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{
"id": "jvasp-108099",
"created_at": "2022-09-04T14:36:11.817650Z",
"updated_at": "2022-09-04T14:36:11.817683Z",
"structure_string": "Mn1 Cr1 Ni4 Sn2\n1.0\n4.087954 0.000741 6.158216\n1.858479 3.641075 6.158216\n0.001210 0.000741 7.391549\nMn Cr Ni Sn\n1 1 4 2\ndirect\n0.500000 0.499999 0.500001 Mn\n0.000000 0.000000 0.000000 Cr\n0.623334 0.623332 0.623335 Ni\n0.126567 0.126567 0.126568 Ni\n0.873433 0.873431 0.873435 Ni\n0.376666 0.376666 0.376667 Ni\n0.251266 0.251265 0.251267 Sn\n0.748734 0.748733 0.748736 Sn\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.744597853486475,
"density_atomic": 0.07274553793859487,
"volume": 109.97238080434389,
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"formula_full": "Mn1 Cr1 Ni4 Sn2",
"formula_reduced": "MnCr(Ni2Sn)2",
"formula_anonymous": "ABC2D4",
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"spacegroup": 166
},
{
"id": "jvasp-108098",
"created_at": "2022-09-04T14:38:28.371789Z",
"updated_at": "2022-09-04T14:38:28.371812Z",
"structure_string": "Na2 Ti1 Te1 O6\n1.0\n4.718505 -0.028905 3.782235\n1.798903 4.362233 3.782235\n-0.043474 -0.028905 6.047124\nNa Ti Te O\n2 1 1 6\ndirect\n0.857933 0.857929 0.857932 Na\n0.137999 0.137999 0.137999 Na\n0.655172 0.655169 0.655171 Ti\n0.341849 0.341847 0.341848 Te\n0.685465 0.063701 0.466232 O\n0.466232 0.685462 0.063703 O\n0.063703 0.466230 0.685463 O\n0.308155 0.945516 0.537983 O\n0.537984 0.308153 0.945518 O\n0.945519 0.537980 0.308155 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Na-O-Te-Ti",
"density": 4.189363957140768,
"density_atomic": 0.07947551004894178,
"volume": 125.82492385191242,
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"formula_full": "Na2 Ti1 Te1 O6",
"formula_reduced": "Na2TiTeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-108096",
"created_at": "2022-09-04T14:38:28.681200Z",
"updated_at": "2022-09-04T14:38:28.681209Z",
"structure_string": "Na1 Pr2 Se3\n1.0\n5.491587 0.002635 -4.955074\n-0.534918 4.025096 -6.182455\n-0.005444 -0.002635 7.396638\nNa Pr Se\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.664689 0.664690 0.000001 Pr\n0.335311 0.335312 0.000001 Pr\n0.500001 0.000000 0.500001 Se\n0.165928 0.665928 0.500000 Se\n0.834073 0.334073 0.500002 Se\n",
"nsites": 6,
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"volume": 163.30199506784342,
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"formula_full": "Na1 Pr2 Se3",
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},
{
"id": "jvasp-108095",
"created_at": "2022-09-04T14:38:28.087008Z",
"updated_at": "2022-09-04T14:38:28.087026Z",
"structure_string": "Na1 Sb1 Se2\n1.0\n3.968371 -0.008989 6.264202\n1.810456 3.531331 6.264202\n-0.014747 -0.008989 7.415389\nNa Sb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sb\n0.246093 0.246093 0.246093 Se\n0.753908 0.753907 0.753907 Se\n",
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],
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{
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"created_at": "2022-09-04T14:38:27.129278Z",
"updated_at": "2022-09-04T14:38:27.129300Z",
"structure_string": "Na1 Li1 As2 S4\n1.0\n5.151328 0.005394 -1.996742\n-0.816563 5.055342 -2.163769\n-0.050794 -0.005532 6.588432\nNa Li As S\n1 1 2 4\ndirect\n0.475384 0.220204 0.951214 Na\n0.976901 0.748901 0.962169 Li\n0.156219 0.473540 0.393325 As\n0.654904 0.909399 0.390323 As\n0.509013 0.739153 -0.005591 S\n0.996447 0.261563 -0.002778 S\n0.248700 0.917519 0.444120 S\n0.772240 0.538878 0.485537 S\n",
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