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{
"id": "jvasp-112488",
"created_at": "2022-09-04T14:38:41.189579Z",
"updated_at": "2022-09-04T14:38:41.189603Z",
"structure_string": "La8 In4 Si8\n1.0\n4.411190 0.000000 0.000000\n0.000000 7.742543 0.000000\n-0.000000 0.000000 15.023204\nLa In Si\n8 4 8\ndirect\n0.500000 0.751103 0.034997 La\n0.500000 0.248896 0.965003 La\n0.500000 0.251103 0.465003 La\n0.500000 0.748896 0.534997 La\n0.500000 0.612912 0.282322 La\n0.500000 0.387087 0.717678 La\n0.500000 0.112913 0.217678 La\n0.500000 0.887087 0.782322 La\n-0.000000 0.563616 0.877486 In\n-0.000000 0.436383 0.122513 In\n-0.000000 0.063617 0.622513 In\n-0.000000 0.936383 0.377487 In\n-0.000000 0.551935 0.424640 Si\n-0.000000 0.448064 0.575359 Si\n-0.000000 0.051936 0.075360 Si\n-0.000000 0.948064 0.924640 Si\n-0.000000 0.824950 0.184388 Si\n-0.000000 0.175050 0.815612 Si\n-0.000000 0.324950 0.315612 Si\n-0.000000 0.675050 0.684387 Si\n",
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{
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"updated_at": "2022-09-04T14:38:47.278963Z",
"structure_string": "Li6 Mn3 N6\n1.0\n6.352746 -0.004965 0.331126\n10.650784 4.673099 -0.000000\n0.008414 -0.019178 4.934984\nLi Mn N\n6 3 6\ndirect\n0.706855 0.961816 0.814702 Li\n0.706856 0.331327 0.814702 Li\n0.293146 0.038182 0.185298 Li\n0.293145 0.668672 0.185298 Li\n0.183016 0.908492 0.717048 Li\n0.816985 0.091507 0.282952 Li\n-0.000001 0.500000 0.000000 Mn\n-0.000000 0.404177 0.500000 Mn\n-0.000001 0.595823 0.500000 Mn\n0.597659 0.844944 0.793060 N\n0.597660 0.557394 0.793060 N\n0.402342 0.155055 0.206940 N\n0.402342 0.442605 0.206940 N\n0.534163 0.732918 0.336712 N\n0.465838 0.267081 0.663288 N\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-Mn-N",
"density": 3.288586964253007,
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"volume": 146.68523605166703,
"volume_molar": 5.889060926113103,
"formula_full": "Li6 Mn3 N6",
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"spacegroup": 12
},
{
"id": "jvasp-114375",
"created_at": "2022-09-04T14:38:41.653688Z",
"updated_at": "2022-09-04T14:38:41.653719Z",
"structure_string": "Y2 S1 O2\n1.0\n3.794302 -0.000000 0.000000\n-1.897151 3.285962 -0.000000\n0.000000 0.000000 6.604872\nY S O\n2 1 2\ndirect\n0.333333 0.666667 0.282132 Y\n0.666666 0.333333 0.717867 Y\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629841 O\n0.666666 0.333333 0.370158 O\n",
"nsites": 5,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-S-Y",
"density": 4.87732999497347,
"density_atomic": 0.060717120528641096,
"volume": 82.3490962098809,
"volume_molar": 9.918356976693705,
"formula_full": "Y2 S1 O2",
"formula_reduced": "Y2SO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.97499958,
"spacegroup": 164
},
{
"id": "jvasp-110070",
"created_at": "2022-09-04T14:38:47.404769Z",
"updated_at": "2022-09-04T14:38:47.404794Z",
"structure_string": "Ce4 Sc2 Si4\n1.0\n7.293852 0.000000 0.000000\n0.000000 7.293852 0.000000\n0.000000 0.000000 4.381774\nCe Sc Si\n4 2 4\ndirect\n0.678421 0.178421 0.500000 Ce\n0.321579 0.821578 0.500000 Ce\n0.178421 0.321579 0.500000 Ce\n0.821578 0.678421 0.500000 Ce\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 -0.000000 Sc\n0.120290 0.620290 -0.000000 Si\n0.879709 0.379710 -0.000000 Si\n0.620290 0.879709 -0.000000 Si\n0.379710 0.120290 -0.000000 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.4331178496883465,
"density_atomic": 0.042897909866858874,
"volume": 233.11159054221383,
"volume_molar": 14.038308110326966,
"formula_full": "Ce4 Sc2 Si4",
"formula_reduced": "Ce2ScSi2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.6857606899999995,
"spacegroup": 127
},
{
"id": "jvasp-116792",
"created_at": "2022-09-04T14:38:44.801794Z",
"updated_at": "2022-09-04T14:38:44.801811Z",
"structure_string": "K8 Co4 O8\n1.0\n6.462618 0.074026 -0.000020\n-3.117953 6.061410 -0.000002\n-0.000038 -0.000009 9.527650\nK Co O\n8 4 8\ndirect\n0.743677 0.357575 0.235801 K\n0.256322 0.142419 0.735800 K\n0.743671 0.857576 0.264203 K\n0.256331 0.642428 0.764201 K\n0.213324 0.394932 0.412114 K\n0.786677 0.105070 0.912113 K\n0.786683 0.605123 0.587882 K\n0.213320 0.894879 0.087884 K\n0.695881 0.591355 0.932578 Co\n0.304118 0.908647 0.432577 Co\n0.695890 0.091409 0.567422 Co\n0.304112 0.408592 0.067422 Co\n0.492223 0.199207 0.482220 O\n0.492220 0.699156 0.017782 O\n0.507779 0.300794 0.982219 O\n0.507783 0.800847 0.517783 O\n0.952603 0.776982 0.850415 O\n0.047391 0.723014 0.350414 O\n0.047380 0.222991 0.149585 O\n0.952624 0.277013 0.649586 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 2.992311359876349,
"density_atomic": 0.05327342846178602,
"volume": 375.4216797656708,
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"formula_full": "K8 Co4 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-113459",
"created_at": "2022-09-04T14:38:44.982104Z",
"updated_at": "2022-09-04T14:38:44.982134Z",
"structure_string": "Ba1 Ca2 N2\n1.0\n4.063897 -0.000000 -0.000000\n-2.031949 3.519438 -0.000000\n-0.000000 -0.000000 7.008402\nBa Ca N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.862085 Ca\n0.666667 0.333334 0.137914 Ca\n0.333334 0.666667 0.226383 N\n0.666667 0.333334 0.773616 N\n",
"nsites": 5,
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"elements": [
"Ba",
"Ca",
"N"
],
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"density": 4.066859880342716,
"density_atomic": 0.049880981267106626,
"volume": 100.23860543612011,
"volume_molar": 12.07301983044833,
"formula_full": "Ba1 Ca2 N2",
"formula_reduced": "BaCa2N2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.792556662,
"spacegroup": 164
},
{
"id": "jvasp-115302",
"created_at": "2022-09-04T14:38:44.717794Z",
"updated_at": "2022-09-04T14:38:44.717806Z",
"structure_string": "Rb2 Pd1 O2\n1.0\n-2.076851 2.076851 6.787700\n2.076851 -2.076851 6.787700\n2.076851 2.076851 -6.787700\nRb Pd O\n2 1 2\ndirect\n0.348681 0.348681 0.000000 Rb\n0.651318 0.651318 0.000000 Rb\n0.000000 0.000000 0.000000 Pd\n0.862163 0.862163 0.000000 O\n0.137837 0.137837 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.386438900337681,
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"volume": 117.10981921691811,
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"formula_full": "Rb2 Pd1 O2",
"formula_reduced": "Rb2PdO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-118526",
"created_at": "2022-09-04T14:38:45.253631Z",
"updated_at": "2022-09-04T14:38:45.253646Z",
"structure_string": "Li2 Hf1 O2\n1.0\n3.030107 0.000000 -0.000000\n-1.515054 2.624150 -0.000000\n-0.000000 -0.000000 5.880622\nLi Hf O\n2 1 2\ndirect\n0.666668 0.333333 0.376962 Li\n0.333334 0.666666 0.623039 Li\n0.000000 0.000000 0.000000 Hf\n0.666668 0.333333 0.728635 O\n0.333334 0.666666 0.271366 O\n",
"nsites": 5,
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"elements": [
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"Hf",
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],
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"density": 7.967930706985787,
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"volume": 46.75950287540068,
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"formula_full": "Li2 Hf1 O2",
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},
{
"id": "jvasp-113649",
"created_at": "2022-09-04T14:38:45.530436Z",
"updated_at": "2022-09-04T14:38:45.530463Z",
"structure_string": "Al1 H2 O2\n1.0\n2.911883 0.000000 -0.000000\n-1.455942 2.521765 0.000000\n-0.000000 -0.000000 5.721107\nAl H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666665 0.333333 0.357368 H\n0.333332 0.666666 0.642632 H\n0.333332 0.666666 0.835522 O\n0.666665 0.333333 0.164479 O\n",
"nsites": 5,
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"formula_full": "Al1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-112937",
"created_at": "2022-09-04T14:38:45.412728Z",
"updated_at": "2022-09-04T14:38:45.412744Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n10.069004 0.000000 0.000000\n-0.000000 6.830863 3.239340\n0.000000 0.036258 7.721458\nBa Ga As\n4 8 8\ndirect\n0.603880 0.585141 0.718713 Ba\n0.103880 0.414859 0.781287 Ba\n0.396120 0.414859 0.281287 Ba\n0.896120 0.585141 0.218713 Ba\n0.211094 0.946296 0.132866 Ga\n0.711094 0.053704 0.367135 Ga\n0.288906 0.946296 0.632866 Ga\n0.788906 0.053704 0.867135 Ga\n0.014702 0.063945 0.258396 Ga\n0.485298 0.063945 0.758396 Ga\n0.985297 0.936055 0.741604 Ga\n0.514702 0.936054 0.241604 Ga\n0.108237 0.215639 0.470232 As\n0.679561 0.266664 0.544942 As\n0.179561 0.733336 0.955059 As\n0.320438 0.733336 0.455058 As\n0.820438 0.266664 0.044942 As\n0.891762 0.784361 0.529768 As\n0.391763 0.215639 0.970232 As\n0.608237 0.784361 0.029768 As\n",
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"elements": [
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],
"chemical_system": "As-Ba-Ga",
"density": 5.347529690888102,
"density_atomic": 0.037743030536506,
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"formula_full": "Ba4 Ga8 As8",
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{
"id": "jvasp-115241",
"created_at": "2022-09-04T14:38:45.463036Z",
"updated_at": "2022-09-04T14:38:45.463065Z",
"structure_string": "Rb2 Mn1 Se2\n1.0\n-1.894133 3.899563 5.133597\n1.894133 -3.899563 5.133597\n1.894133 3.899563 -5.133597\nRb Mn Se\n2 1 2\ndirect\n0.311115 0.811116 0.500000 Rb\n0.688885 0.188886 0.499999 Rb\n0.000000 0.000000 0.000000 Mn\n0.783126 0.500001 0.283125 Se\n0.216875 0.500000 0.716875 Se\n",
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],
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"volume": 151.67296453318536,
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"formula_full": "Rb2 Mn1 Se2",
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"spacegroup": 71
},
{
"id": "jvasp-106865",
"created_at": "2022-09-04T14:38:49.013251Z",
"updated_at": "2022-09-04T14:38:49.013275Z",
"structure_string": "Co2 Cu1 N2\n1.0\n2.853496 -0.009455 -1.445827\n-1.785743 2.655666 -0.000000\n-0.005756 -0.003871 7.058688\nCo Cu N\n2 1 2\ndirect\n0.847698 0.423849 0.135981 Co\n0.152306 0.576154 0.864019 Co\n-0.000001 0.000000 0.500000 Cu\n0.412693 0.206347 0.809407 N\n0.587311 0.793656 0.190594 N\n",
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}