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{
"id": "jvasp-80504",
"created_at": "2022-09-04T14:37:03.598345Z",
"updated_at": "2022-09-04T14:37:03.598369Z",
"structure_string": "Mg3 Zn1\n1.0\n4.315775 0.000000 0.000000\n0.000000 4.315775 0.000000\n-0.000000 0.000000 4.315775\nMg Zn\n3 1\ndirect\n0.499999 0.499999 0.000000 Mg\n0.499999 0.000000 0.499999 Mg\n0.000000 0.499999 0.499999 Mg\n0.000000 0.000000 0.000000 Zn\n",
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{
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{
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"structure_string": "Sn1 Se2\n1.0\n1.943608 -3.366429 -0.000000\n1.943608 3.366429 0.000000\n0.000000 0.000000 6.141915\nSn Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.666667 0.333333 0.260183 Se\n0.333333 0.666667 0.739817 Se\n",
"nsites": 3,
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"elements": [
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"volume": 80.3733249242432,
"volume_molar": 16.133982534766965,
"formula_full": "Sn1 Se2",
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"spacegroup": 164
},
{
"id": "jvasp-80200",
"created_at": "2022-09-04T14:37:17.668669Z",
"updated_at": "2022-09-04T14:37:17.668693Z",
"structure_string": "Zr2 Zn1 Cd1\n1.0\n-11.564465 2.619223 -2.399575\n-8.026151 0.668089 0.856090\n-6.756268 4.259864 -1.343413\nZr Zn Cd\n2 1 1\ndirect\n0.750054 -0.000036 -0.000036 Zr\n0.249948 0.000034 0.000034 Zr\n0.000000 0.000000 0.000000 Zn\n0.500001 -0.000001 -0.000001 Cd\n",
"nsites": 4,
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"Cd"
],
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"density": 7.443297347330613,
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"volume": 80.37285903409395,
"volume_molar": 12.100416759673786,
"formula_full": "Zr2 Zn1 Cd1",
"formula_reduced": "Zr2ZnCd",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-25169",
"created_at": "2022-09-04T14:37:52.487033Z",
"updated_at": "2022-09-04T14:37:52.487054Z",
"structure_string": "H2\n1.0\n3.846412 -0.000000 0.000000\n-1.923206 3.331090 0.000000\n0.000000 -0.000000 6.272793\nH\n2\ndirect\n0.333332 0.666667 0.250000 H\n0.666666 0.333333 0.750000 H\n",
"nsites": 2,
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"elements": [
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"volume": 80.37169431825718,
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"formula_full": "H2",
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"spacegroup": 194
},
{
"id": "jvasp-13764",
"created_at": "2022-09-04T14:35:54.307575Z",
"updated_at": "2022-09-04T14:35:54.307597Z",
"structure_string": "Li1 Si3 Pd1\n1.0\n3.226920 -0.000000 -1.181128\n-0.432321 3.197829 -1.181128\n0.779890 0.892419 7.129352\nLi Si Pd\n1 3 1\ndirect\n0.603763 0.603763 0.207525 Li\n0.760783 0.260783 0.521566 Si\n0.260784 0.760784 0.521566 Si\n0.413150 0.413151 0.826300 Si\n0.982521 0.982522 0.965041 Pd\n",
"nsites": 5,
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"elements": [
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"Pd"
],
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"density": 4.082933945618958,
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"volume": 80.37151307479184,
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"formula_full": "Li1 Si3 Pd1",
"formula_reduced": "LiSi3Pd",
"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-5041",
"created_at": "2022-09-04T14:37:06.602649Z",
"updated_at": "2022-09-04T14:37:06.602676Z",
"structure_string": "Li1 Si3 Pd1\n1.0\n3.226915 -0.000000 -1.181126\n-0.432320 3.197824 -1.181126\n0.779840 0.892363 7.129209\nLi Si Pd\n1 3 1\ndirect\n0.603763 0.603762 0.207524 Li\n0.760782 0.260780 0.521561 Si\n0.260781 0.760780 0.521561 Si\n0.413150 0.413149 0.826299 Si\n0.982528 0.982524 0.965051 Pd\n",
"nsites": 5,
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"elements": [
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"formula_full": "Li1 Si3 Pd1",
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},
{
"id": "jvasp-17817",
"created_at": "2022-09-04T14:37:28.597208Z",
"updated_at": "2022-09-04T14:37:28.597230Z",
"structure_string": "Li1 Si3 Pd1\n1.0\n3.226915 -0.000000 -1.181126\n-0.432320 3.197824 -1.181126\n0.779840 0.892363 7.129209\nLi Si Pd\n1 3 1\ndirect\n0.603763 0.603762 0.207524 Li\n0.760782 0.260780 0.521561 Si\n0.260781 0.760780 0.521561 Si\n0.413150 0.413149 0.826299 Si\n0.982528 0.982524 0.965051 Pd\n",
"nsites": 5,
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"volume": 80.3693550874945,
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"formula_full": "Li1 Si3 Pd1",
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"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-115286",
"created_at": "2022-09-04T14:38:45.647924Z",
"updated_at": "2022-09-04T14:38:45.647962Z",
"structure_string": "Te1 Pb1 O1\n1.0\n3.242298 -0.000000 0.000000\n-0.000000 3.242298 -0.000000\n0.000000 -0.000000 7.644584\nTe Pb O\n1 1 1\ndirect\n0.000000 0.000000 0.737959 Te\n0.000000 0.000000 0.277832 Pb\n0.000000 0.000000 -0.012298 O\n",
"nsites": 3,
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"O"
],
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"density": 7.248501371509712,
"density_atomic": 0.037330305217200696,
"volume": 80.36366117407712,
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"formula_full": "Te1 Pb1 O1",
"formula_reduced": "TePbO",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-116001",
"created_at": "2022-09-04T14:38:40.630027Z",
"updated_at": "2022-09-04T14:38:40.630059Z",
"structure_string": "Tl1 In1 F2\n1.0\n3.629941 0.000000 -0.000000\n0.000000 3.629941 0.000000\n0.000000 0.000000 6.098976\nTl In F\n1 1 2\ndirect\n0.500000 0.500000 0.531627 Tl\n0.000000 0.000000 0.001266 In\n0.000000 0.000000 0.369580 F\n0.500000 0.500000 0.107527 F\n",
"nsites": 4,
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"elements": [
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"In",
"F"
],
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-92443",
"created_at": "2022-09-04T14:35:55.536667Z",
"updated_at": "2022-09-04T14:35:55.536691Z",
"structure_string": "Gd1 P2 Ru2\n1.0\n3.794349 0.000000 -1.465501\n-0.566024 3.751892 -1.465501\n-0.000039 -0.000046 5.644645\nGd P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.373512 0.373511 0.747024 P\n0.626489 0.626487 0.252975 P\n0.750000 0.249999 0.500000 Ru\n0.250001 0.749999 0.500000 Ru\n",
"nsites": 5,
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"volume": 80.35658817184668,
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"formula_full": "Gd1 P2 Ru2",
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},
{
"id": "jvasp-39496",
"created_at": "2022-09-04T14:38:00.764941Z",
"updated_at": "2022-09-04T14:38:00.764967Z",
"structure_string": "Na1 Y1 Si1\n1.0\n4.194738 0.000000 2.421832\n1.398246 3.954836 2.421832\n0.000000 0.000000 4.843666\nNa Y Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Y\n0.500001 0.500000 0.499999 Si\n",
"nsites": 3,
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