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{
"id": "jvasp-10818",
"created_at": "2022-09-04T14:36:43.479375Z",
"updated_at": "2022-09-04T14:36:43.479390Z",
"structure_string": "Mg1 Mn4 S8\n1.0\n6.878561 0.006076 0.004296\n3.444542 5.966120 0.000000\n3.444542 1.988707 5.624914\nMg Mn S\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500001 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.259321 0.256848 0.256848 S\n0.259320 0.256849 0.726984 S\n0.259321 0.726984 0.256848 S\n0.727599 0.257467 0.257467 S\n0.272400 0.742534 0.742533 S\n0.740678 0.743153 0.273016 S\n0.740678 0.273017 0.743152 S\n0.740678 0.743153 0.743152 S\n",
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{
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"structure_string": "Zn2 N2\n1.0\n1.601655 -2.774148 -0.000000\n1.601655 2.774148 -0.000000\n0.000000 0.000000 5.420936\nZn N\n2 2\ndirect\n0.000000 0.000000 0.369330 Zn\n0.333334 0.666670 0.869332 Zn\n0.000000 0.000000 0.005669 N\n0.333334 0.666670 0.505670 N\n",
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{
"id": "jvasp-29505",
"created_at": "2022-09-04T14:36:43.481133Z",
"updated_at": "2022-09-04T14:36:43.481155Z",
"structure_string": "Tl4 Sb4 O12\n1.0\n5.411174 0.000000 -0.000000\n-2.705587 4.686215 0.000000\n-0.000000 0.000000 14.143756\nTl Sb O\n4 4 12\ndirect\n0.666666 0.333333 0.062899 Tl\n0.666666 0.333333 0.437101 Tl\n0.333332 0.666666 0.562899 Tl\n0.333332 0.666666 0.937101 Tl\n0.333332 0.666666 0.250000 Sb\n0.000000 0.000000 0.250000 Sb\n0.666666 0.333333 0.750000 Sb\n0.000000 0.000000 0.750000 Sb\n0.283469 0.950151 0.170264 O\n0.716529 0.666683 0.829736 O\n0.716529 0.049848 0.670264 O\n0.333316 0.283470 0.670264 O\n0.049847 0.716529 0.329736 O\n0.950151 0.283470 0.829736 O\n0.666682 0.716529 0.170264 O\n0.950151 0.666683 0.670264 O\n0.283469 0.333316 0.329736 O\n0.333316 0.049848 0.829736 O\n0.049847 0.333316 0.170264 O\n0.666682 0.950151 0.329736 O\n",
"nsites": 20,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Tl",
"density": 6.9289353201046415,
"density_atomic": 0.05576369345424897,
"volume": 358.65630056246,
"volume_molar": 10.799393632240006,
"formula_full": "Tl4 Sb4 O12",
"formula_reduced": "TlSbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 182
},
{
"id": "jvasp-102403",
"created_at": "2022-09-04T14:36:43.490319Z",
"updated_at": "2022-09-04T14:36:43.490337Z",
"structure_string": "Rb2 Sc1 Au1 F6\n1.0\n5.475528 -0.000000 3.161298\n1.825176 5.162377 3.161298\n-0.000000 -0.000000 6.322595\nRb Sc Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.225726 0.225725 0.774275 F\n0.225726 0.774275 0.774275 F\n0.774275 0.774275 0.225726 F\n0.225726 0.774275 0.225725 F\n0.774275 0.225725 0.774275 F\n0.774275 0.225725 0.225726 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 4.89512471149886,
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"volume": 178.719147789361,
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"formula_full": "Rb2 Sc1 Au1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-2664",
"created_at": "2022-09-04T14:36:43.495280Z",
"updated_at": "2022-09-04T14:36:43.495309Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n5.092089 -0.000000 -2.294917\n-1.034279 4.985944 -2.294917\n-0.021670 -0.026627 6.748681\nAl Zn Se\n2 1 4\ndirect\n0.250000 0.749999 0.499999 Al\n0.500000 0.500000 -0.000001 Al\n0.000000 0.000000 0.000000 Zn\n0.398579 0.378870 0.266233 Se\n0.112638 0.601420 0.733766 Se\n0.621129 0.132346 0.733766 Se\n0.867653 0.887361 0.266232 Se\n",
"nsites": 7,
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{
"id": "jvasp-47817",
"created_at": "2022-09-04T14:36:43.498584Z",
"updated_at": "2022-09-04T14:36:43.498609Z",
"structure_string": "Li1 Mn2 Ni1 O6\n1.0\n-2.895155 0.035723 -0.019118\n-0.081738 -5.772909 0.074078\n1.427886 1.550664 6.014917\nLi Mn Ni O\n1 2 1 6\ndirect\n0.500000 0.000001 0.500000 Li\n0.169928 0.820027 0.838492 Mn\n0.830073 0.179974 0.161508 Mn\n0.500000 0.500001 0.500000 Ni\n0.983669 0.259577 0.469990 O\n0.327762 0.952565 0.155240 O\n0.016332 0.740424 0.530011 O\n0.342141 0.400276 0.186368 O\n0.672239 0.047436 0.844760 O\n0.657860 0.599726 0.813632 O\n",
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"elements": [
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"O"
],
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"volume": 100.72885376428385,
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"formula_full": "Li1 Mn2 Ni1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 12
},
{
"id": "jvasp-102423",
"created_at": "2022-09-04T14:36:43.507126Z",
"updated_at": "2022-09-04T14:36:43.507143Z",
"structure_string": "K1 Rb2 Tb1 Cl6\n1.0\n6.776136 -0.000000 3.912204\n2.258712 6.388602 3.912204\n-0.000000 -0.000000 7.824408\nTb K Rb Cl\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.762549 0.237452 0.237451 Cl\n0.237452 0.237452 0.762548 Cl\n0.237452 0.762548 0.762548 Cl\n0.237452 0.762548 0.237452 Cl\n0.762549 0.237452 0.762548 Cl\n0.762548 0.762548 0.237451 Cl\n",
"nsites": 10,
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"elements": [
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"K",
"Rb",
"Cl"
],
"chemical_system": "Cl-K-Rb-Tb",
"density": 2.8516205807616446,
"density_atomic": 0.02952300530473582,
"volume": 338.71890401333525,
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"formula_full": "K1 Rb2 Tb1 Cl6",
"formula_reduced": "KRb2TbCl6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-101565",
"created_at": "2022-09-04T14:36:43.508276Z",
"updated_at": "2022-09-04T14:36:43.508299Z",
"structure_string": "Hf1 Ta1 Ru2\n1.0\n3.922042 0.000000 2.264392\n1.307347 3.697736 2.264392\n0.000000 0.000000 4.528783\nHf Ta Ru\n1 1 2\ndirect\n0.500000 0.500001 0.499999 Hf\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.249999 Ru\n0.750000 0.750001 0.749998 Ru\n",
"nsites": 4,
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{
"id": "jvasp-79385",
"created_at": "2022-09-04T14:36:43.511224Z",
"updated_at": "2022-09-04T14:36:43.511252Z",
"structure_string": "Yb1 Lu1 Tl2\n1.0\n-0.000000 3.752832 3.752832\n3.752832 -0.000000 3.752832\n3.752832 3.752832 -0.000000\nYb Lu Tl\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Yb\n0.249999 0.249999 0.249999 Lu\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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{
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"created_at": "2022-09-04T14:36:43.515250Z",
"updated_at": "2022-09-04T14:36:43.515273Z",
"structure_string": "Hf3 Sn1\n1.0\n4.416665 -0.000000 0.000000\n0.000000 4.416665 0.000000\n-0.000000 -0.000000 4.416665\nHf Sn\n3 1\ndirect\n-0.000000 0.499999 0.499999 Hf\n0.499999 0.000000 0.499999 Hf\n0.499999 0.499999 -0.000000 Hf\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "jvasp-12274",
"created_at": "2022-09-04T14:36:43.530737Z",
"updated_at": "2022-09-04T14:36:43.530764Z",
"structure_string": "In2 Ga2 S6\n1.0\n3.730781 0.000000 -0.745961\n0.000000 6.220325 0.000000\n0.026595 0.000000 9.835389\nIn Ga S\n2 2 6\ndirect\n0.333921 0.503339 0.667841 In\n0.666080 0.003338 0.332159 In\n0.886270 0.056407 0.772538 Ga\n0.113731 0.556407 0.227462 Ga\n0.898763 0.695705 0.797525 S\n0.101238 0.195704 0.202475 S\n0.563525 0.708177 0.127050 S\n0.436476 0.208177 0.872950 S\n0.780003 0.242274 0.560004 S\n0.219998 0.742274 0.439996 S\n",
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"formula_full": "In2 Ga2 S6",
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},
{
"id": "jvasp-102566",
"created_at": "2022-09-04T14:36:43.538073Z",
"updated_at": "2022-09-04T14:36:43.538097Z",
"structure_string": "Tb3 Ho1\n1.0\n4.527787 -0.010511 -4.058697\n-0.909781 4.435455 -4.058697\n0.008594 0.010511 6.080609\nTb Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750001 0.500000 Tb\n0.500001 0.500001 0.000000 Tb\n0.000000 0.000000 0.000000 Ho\n",
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}