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{
"id": "jvasp-112435",
"created_at": "2022-09-04T14:38:40.434478Z",
"updated_at": "2022-09-04T14:38:40.434497Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n7.083596 0.014175 -3.215927\n-1.529904 5.290591 -5.494431\n0.073216 -0.014175 7.779085\nLi Mn O F\n4 8 12 4\ndirect\n0.275557 0.375140 0.900416 Li\n0.525278 0.624859 0.900416 Li\n0.978037 0.870090 0.107947 Li\n0.237857 0.129910 0.107946 Li\n0.025251 0.499999 0.525250 Mn\n0.869425 0.378715 0.005766 Mn\n0.869426 0.863659 0.490710 Mn\n0.627052 0.136342 0.005766 Mn\n0.739593 0.250266 0.489325 Mn\n0.239059 0.749733 0.489325 Mn\n0.475392 -0.000000 0.475391 Mn\n0.627052 0.621285 0.490710 Mn\n0.735547 0.500000 0.235546 O\n0.102398 0.840271 0.695118 O\n0.854848 0.592722 0.695119 O\n0.102397 0.407278 0.262125 O\n0.854848 0.159729 0.262126 O\n0.509137 0.266231 0.242905 O\n0.648154 0.911452 0.305881 O\n0.755277 -0.000000 0.755276 O\n0.648154 0.342272 0.736701 O\n0.394430 0.088548 0.736701 O\n0.394430 0.657728 0.305881 O\n0.976675 0.733769 0.242905 O\n0.011961 0.246245 0.765714 F\n0.267188 0.499999 0.767187 F\n0.519469 0.753754 0.765714 F\n0.236130 -0.000000 0.236130 F\n",
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{
"id": "jvasp-110413",
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"structure_string": "Ce3 Hf1\n1.0\n4.281011 0.046365 -3.889003\n-0.808069 4.204310 -3.889003\n-0.037881 -0.046365 5.783594\nCe Hf\n3 1\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.499999 -0.000000 Ce\n0.000000 0.000000 0.000000 Hf\n",
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},
{
"id": "jvasp-106348",
"created_at": "2022-09-04T14:38:40.440826Z",
"updated_at": "2022-09-04T14:38:40.440857Z",
"structure_string": "Mn1 Ni1 Sn1 Rh1\n1.0\n3.790674 0.000000 2.188547\n1.263558 3.573881 2.188547\n-0.000000 -0.000000 4.377093\nMn Ni Sn Rh\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500001 Sn\n0.750000 0.750000 0.750001 Rh\n",
"nsites": 4,
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"Sn",
"Rh"
],
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"density": 9.387968595625145,
"density_atomic": 0.06745555083623705,
"volume": 59.29830755827442,
"volume_molar": 8.927568873642512,
"formula_full": "Mn1 Ni1 Sn1 Rh1",
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"formula_anonymous": "ABCD",
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"spacegroup": 216
},
{
"id": "jvasp-114382",
"created_at": "2022-09-04T14:38:40.442907Z",
"updated_at": "2022-09-04T14:38:40.442917Z",
"structure_string": "Zn1 S1 O1\n1.0\n6.477130 -0.000000 0.000000\n-0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nZn S O\n1 1 1\ndirect\n-0.021434 0.306354 0.000000 Zn\n0.272999 -0.024042 0.000000 S\n-0.061006 -0.069080 0.000000 O\n",
"nsites": 3,
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"elements": [
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"volume": 199.80616264347475,
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"spacegroup": 6
},
{
"id": "jvasp-114323",
"created_at": "2022-09-04T14:38:40.447899Z",
"updated_at": "2022-09-04T14:38:40.447922Z",
"structure_string": "La1 H2\n1.0\n3.809660 -0.805962 0.019957\n-0.826122 -3.778252 -0.459563\n1.573996 -1.981506 -2.949292\nLa H\n1 2\ndirect\n0.027287 0.927982 0.064263 La\n0.526701 0.428836 0.064522 H\n0.276916 0.678505 0.564330 H\n",
"nsites": 3,
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"volume": 41.68055568138962,
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{
"id": "jvasp-115974",
"created_at": "2022-09-04T14:38:40.449876Z",
"updated_at": "2022-09-04T14:38:40.449894Z",
"structure_string": "Cu2 I1\n1.0\n4.728648 -0.000000 -0.000000\n-2.364324 4.095129 0.000000\n0.000000 0.000000 3.741984\nCu I\n2 1\ndirect\n0.333334 0.666667 0.000000 Cu\n0.666667 0.333334 0.000000 Cu\n0.000000 0.000000 0.000000 I\n",
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"elements": [
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"volume": 72.46136311424837,
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"formula_full": "Cu2 I1",
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{
"id": "jvasp-116126",
"created_at": "2022-09-04T14:38:40.452914Z",
"updated_at": "2022-09-04T14:38:40.452936Z",
"structure_string": "Li1 H1 O1\n1.0\n3.203397 -0.493895 0.000000\n-1.930770 3.140448 0.000000\n0.000000 0.000000 3.755788\nLi H O\n1 1 1\ndirect\n0.047678 0.358159 0.000000 Li\n0.172061 -0.053742 0.000000 H\n0.780261 0.695582 0.000000 O\n",
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"O"
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"formula_full": "Li1 H1 O1",
"formula_reduced": "LiHO",
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"spacegroup": 6
},
{
"id": "jvasp-116063",
"created_at": "2022-09-04T14:38:40.454526Z",
"updated_at": "2022-09-04T14:38:40.454553Z",
"structure_string": "W1 O1 F2\n1.0\n-1.372861 4.709090 1.898983\n1.372861 -4.709090 1.898983\n1.372861 4.709090 -1.898983\nW O F\n1 1 2\ndirect\n0.501649 0.001649 0.500000 W\n0.001608 0.501608 0.499999 O\n0.334502 0.501659 0.832843 F\n0.668813 0.501657 0.167157 F\n",
"nsites": 4,
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"elements": [
"W",
"O",
"F"
],
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"density": 8.042340189373647,
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"volume": 49.107138330329605,
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"formula_full": "W1 O1 F2",
"formula_reduced": "WOF2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-112480",
"created_at": "2022-09-04T14:38:40.454861Z",
"updated_at": "2022-09-04T14:38:40.454875Z",
"structure_string": "Na1 Co2 Mo2 O10\n1.0\n5.087119 -0.052150 2.161558\n1.919100 4.711534 2.161558\n-0.066720 -0.044371 7.840033\nNa Co Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.570245 0.570244 0.237440 Mo\n0.429756 0.429756 0.762560 Mo\n0.179297 0.179297 0.419604 O\n0.820703 0.820702 0.580397 O\n0.199763 0.697577 0.259474 O\n0.697578 0.199763 0.259474 O\n0.800238 0.302423 0.740526 O\n0.302423 0.800237 0.740526 O\n0.723664 0.723663 0.012216 O\n0.276336 0.276336 0.987784 O\n0.660679 0.660678 0.408289 O\n0.339321 0.339321 0.591711 O\n",
"nsites": 15,
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{
"id": "jvasp-112441",
"created_at": "2022-09-04T14:38:40.459559Z",
"updated_at": "2022-09-04T14:38:40.459584Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
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{
"id": "jvasp-115866",
"created_at": "2022-09-04T14:38:40.461669Z",
"updated_at": "2022-09-04T14:38:40.461692Z",
"structure_string": "Na1 I1 Cl1\n1.0\n3.540067 0.000000 0.000000\n-0.000000 3.540067 0.000000\n-0.000000 0.000000 8.873038\nNa I Cl\n1 1 1\ndirect\n0.000000 0.000000 0.005116 Na\n0.000000 0.000000 0.676892 I\n0.000000 0.000000 0.276504 Cl\n",
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},
{
"id": "jvasp-115773",
"created_at": "2022-09-04T14:38:40.462263Z",
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"structure_string": "Si1 C1\n1.0\n2.786626 0.000000 0.000000\n0.000000 2.786626 -0.000000\n0.000000 0.000000 2.641418\nSi C\n1 1\ndirect\n0.500002 0.500002 0.000000 Si\n0.000000 0.000000 0.000000 C\n",
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