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{
"id": "jvasp-112201",
"created_at": "2022-09-04T14:38:44.282705Z",
"updated_at": "2022-09-04T14:38:44.282734Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.338854 -0.002942 -0.632987\n-2.355741 6.310846 -1.074606\n0.132284 -0.187311 9.681492\nSn H C Cl\n2 8 4 4\ndirect\n0.770770 0.782992 0.724510 Sn\n0.134542 0.242958 0.242924 Sn\n0.564461 0.318500 0.487649 H\n0.260092 0.968791 0.047585 H\n0.645174 0.057106 0.919875 H\n0.340813 0.707454 0.479800 H\n0.723417 0.692655 0.443962 H\n0.266433 0.199151 0.979536 H\n0.638861 0.826733 -0.012100 H\n0.181847 0.333300 0.523470 H\n0.382827 0.394581 0.468665 C\n0.522450 0.631371 0.498774 C\n0.123730 0.072054 0.025070 C\n0.781549 0.953845 0.942375 C\n0.864348 0.494756 0.186818 Cl\n0.644788 0.986684 0.293238 Cl\n0.260524 0.039276 0.674212 Cl\n0.040934 0.531180 0.780608 Cl\n",
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{
"id": "jvasp-115046",
"created_at": "2022-09-04T14:38:44.282492Z",
"updated_at": "2022-09-04T14:38:44.282515Z",
"structure_string": "Sr1 Ge1 S2\n1.0\n4.043948 0.000000 0.000000\n-2.021974 3.502162 -0.000000\n-0.000000 -0.000000 6.850417\nSr Ge S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ge\n0.333334 0.666667 0.770076 S\n0.666667 0.333333 0.229924 S\n",
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"volume": 97.01944874463912,
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"formula_full": "Sr1 Ge1 S2",
"formula_reduced": "SrGeS2",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-119339",
"created_at": "2022-09-04T14:38:44.277762Z",
"updated_at": "2022-09-04T14:38:44.277788Z",
"structure_string": "Li4 V4 Sn2 O12\n1.0\n4.572360 0.000173 -2.564418\n0.001119 10.072924 0.000697\n0.023369 0.000128 5.242347\nLi V Sn O\n4 4 2 12\ndirect\n0.646334 0.750013 0.146143 Li\n0.853839 0.249988 0.353684 Li\n0.146139 0.750018 0.646350 Li\n0.353662 0.249984 0.853850 Li\n0.343126 -0.000001 0.656884 V\n0.156885 0.499998 0.843111 V\n0.843176 0.499997 0.156820 V\n0.656825 -0.000001 0.343183 V\n0.999971 0.000002 0.000025 Sn\n0.500025 0.500001 0.499965 Sn\n0.157998 0.391995 0.510650 O\n0.989352 0.891994 0.342116 O\n0.842051 0.608007 0.489287 O\n0.510708 0.391993 0.157946 O\n0.342065 0.891994 0.989409 O\n0.165706 0.606523 0.165631 O\n0.834361 0.393476 0.834285 O\n0.665744 0.893472 0.665807 O\n0.334206 0.106527 0.334269 O\n0.489345 0.608005 0.842000 O\n0.657889 0.108005 0.010655 O\n0.010598 0.108004 0.657940 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-O-Sn-V",
"density": 4.534263975968722,
"density_atomic": 0.0908900846103142,
"volume": 242.05060534736748,
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"formula_full": "Li4 V4 Sn2 O12",
"formula_reduced": "Li2V2SnO6",
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"spacegroup": 64
},
{
"id": "jvasp-116740",
"created_at": "2022-09-04T14:38:44.276919Z",
"updated_at": "2022-09-04T14:38:44.276943Z",
"structure_string": "Sr8 Sn2 N8\n1.0\n6.325447 -0.012103 1.204119\n2.093512 5.784635 2.083754\n0.033903 0.002641 9.586341\nSr Sn N\n8 2 8\ndirect\n0.773338 0.576300 0.175404 Sr\n0.226662 0.423699 0.824595 Sr\n0.740226 0.230109 0.979592 Sr\n0.259774 0.769891 0.020407 Sr\n0.727835 0.487696 0.569865 Sr\n0.272165 0.512304 0.430135 Sr\n0.228733 0.957600 0.609272 Sr\n0.771267 0.042400 0.390727 Sr\n0.286188 0.150672 0.243535 Sn\n0.713812 0.849328 0.756464 Sn\n0.979865 0.700579 0.607375 N\n0.020135 0.299420 0.392625 N\n0.897569 0.831842 0.924087 N\n0.102431 0.168157 0.075912 N\n0.512243 0.628596 0.805943 N\n0.487757 0.371403 0.194057 N\n0.496728 0.818911 0.366550 N\n0.503272 0.181089 0.633450 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "N-Sn-Sr",
"density": 4.97307726504904,
"density_atomic": 0.05131921556916621,
"volume": 350.7458132468966,
"volume_molar": 11.734670324186023,
"formula_full": "Sr8 Sn2 N8",
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"spacegroup": 2
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{
"id": "jvasp-115351",
"created_at": "2022-09-04T14:38:44.274570Z",
"updated_at": "2022-09-04T14:38:44.274596Z",
"structure_string": "Y1 Sn1 O2\n1.0\n3.232189 -0.000000 -0.000000\n-0.000000 3.232189 0.000000\n-0.000000 0.000000 6.699940\nY Sn O\n1 1 2\ndirect\n0.500000 0.500000 0.555844 Y\n0.000000 0.000000 0.053640 Sn\n0.000000 0.000000 0.528519 O\n0.500000 0.500000 0.871996 O\n",
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"elements": [
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"density_atomic": 0.057147282318345836,
"volume": 69.99457957978679,
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"formula_full": "Y1 Sn1 O2",
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"spacegroup": 99
},
{
"id": "jvasp-112083",
"created_at": "2022-09-04T14:38:44.273990Z",
"updated_at": "2022-09-04T14:38:44.274020Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.029751 0.082129 -0.016313\n0.697688 4.746522 0.108260\n-0.082229 0.141040 6.760412\nZn H C O\n1 4 4 4\ndirect\n0.765733 0.013833 0.733807 Zn\n0.302550 0.032122 0.147573 H\n0.896329 0.014763 0.236826 H\n0.225911 0.548398 0.223347 H\n0.818346 0.534459 0.305503 H\n0.265353 0.064757 0.457265 C\n0.111050 0.124049 0.251715 C\n0.008691 0.439622 0.202660 C\n0.881534 0.515475 0.991695 C\n0.173791 0.877481 0.575302 O\n0.501507 0.198837 0.505127 O\n0.728620 0.772760 0.963526 O\n-0.061001 0.342906 0.855466 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 2.338801778033629,
"density_atomic": 0.10089185884915748,
"volume": 128.85083244859413,
"volume_molar": 5.968906538835457,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.9589972615384617,
"spacegroup": 1
},
{
"id": "jvasp-116667",
"created_at": "2022-09-04T14:38:44.273542Z",
"updated_at": "2022-09-04T14:38:44.273570Z",
"structure_string": "Na1 Li3 V4 O12\n1.0\n6.499923 0.061950 1.773873\n0.547235 6.477142 1.773873\n0.019981 0.018541 5.862891\nNa Li V O\n1 3 4 12\ndirect\n0.713444 0.286556 -0.000000 Na\n0.921292 0.078707 0.500000 Li\n0.088809 0.911190 -0.000000 Li\n0.272270 0.727729 0.500000 Li\n0.806725 0.618355 0.503387 V\n0.381644 0.193274 0.496613 V\n0.191346 0.379768 0.996589 V\n0.620231 0.808653 0.003410 V\n0.224970 0.000771 0.590448 O\n0.999228 0.775029 0.409551 O\n0.656420 0.635172 0.803543 O\n0.364827 0.343579 0.196456 O\n0.333377 0.377566 0.687994 O\n0.625829 0.093358 0.456795 O\n0.384170 0.930545 0.025284 O\n0.069454 0.615829 0.974716 O\n0.019838 0.202960 0.104232 O\n0.906641 0.374170 0.543204 O\n0.622433 0.666622 0.312005 O\n0.797038 0.980161 0.895767 O\n",
"nsites": 20,
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"elements": [
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"Li",
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"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.964632508153216,
"density_atomic": 0.08123106915755933,
"volume": 246.21121213124903,
"volume_molar": 7.413592880723006,
"formula_full": "Na1 Li3 V4 O12",
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},
{
"id": "jvasp-116607",
"created_at": "2022-09-04T14:38:44.267180Z",
"updated_at": "2022-09-04T14:38:44.267210Z",
"structure_string": "Na2 Fe4 Pb2 F18\n1.0\n7.135892 -0.090875 0.167890\n-3.518692 6.208705 0.167890\n-0.049986 -0.084543 7.640801\nNa Fe Pb F\n2 4 2 18\ndirect\n0.500000 -0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n-0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.472894 0.527105 0.750000 Pb\n0.527105 0.472894 0.250000 Pb\n0.305960 0.223539 0.983879 F\n0.694039 0.776460 0.016120 F\n0.274820 0.582290 0.075129 F\n0.725179 0.417709 0.924870 F\n0.417709 0.725179 0.424871 F\n0.582290 0.274820 0.575129 F\n0.907463 0.524769 0.222400 F\n0.092537 0.475230 0.777600 F\n0.970362 0.029636 0.750000 F\n0.524769 0.907462 0.722400 F\n0.029637 0.970362 0.250000 F\n0.223538 0.305960 0.483880 F\n0.897175 0.206284 0.050275 F\n0.102824 0.793715 0.949725 F\n0.793715 0.102823 0.449725 F\n0.206284 0.897175 0.550275 F\n0.475230 0.092537 0.277600 F\n0.776461 0.694038 0.516120 F\n",
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],
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"density_atomic": 0.07731563274913526,
"volume": 336.28386751178465,
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"formula_full": "Na2 Fe4 Pb2 F18",
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{
"id": "jvasp-118902",
"created_at": "2022-09-04T14:38:44.265243Z",
"updated_at": "2022-09-04T14:38:44.265259Z",
"structure_string": "Li2 N1\n1.0\n3.111154 0.000000 0.000000\n0.000000 2.559859 0.000000\n0.000000 0.000000 5.045372\nLi N\n2 1\ndirect\n-0.033332 0.000000 0.785992 Li\n-0.033332 0.000000 0.214008 Li\n0.466664 0.000000 0.000000 N\n",
"nsites": 3,
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],
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"formula_full": "Li2 N1",
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"spacegroup": 47
},
{
"id": "jvasp-114954",
"created_at": "2022-09-04T14:38:44.264082Z",
"updated_at": "2022-09-04T14:38:44.264114Z",
"structure_string": "Ga2 I2\n1.0\n6.091427 0.277442 -0.915513\n1.778870 -4.061376 -0.153625\n-0.573402 -2.463556 -5.621249\nGa I\n2 2\ndirect\n0.571889 0.284843 0.847191 Ga\n0.071915 0.284677 0.347264 Ga\n0.158961 0.950813 0.928401 I\n0.658971 0.950987 0.428320 I\n",
"nsites": 4,
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"volume": 145.70478421255626,
"volume_molar": 21.93636799833599,
"formula_full": "Ga2 I2",
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"spacegroup": 187
},
{
"id": "jvasp-112839",
"created_at": "2022-09-04T14:38:44.262483Z",
"updated_at": "2022-09-04T14:38:44.262499Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.015043 -0.010976 -2.755432\n-1.641579 4.749159 -2.896324\n-0.035400 -0.093582 5.798517\nLi Mn Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500001 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Ni\n0.726654 0.750570 0.976135 O\n0.242506 0.748923 0.966123 O\n0.242496 0.276431 0.493617 O\n0.742166 0.261970 0.480262 O\n0.257833 0.738030 0.519739 O\n0.757503 0.723569 0.506385 O\n0.757493 0.251077 0.033878 O\n0.273345 0.249430 0.023866 O\n",
"nsites": 15,
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],
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"density_atomic": 0.1104946226135333,
"volume": 135.75321264695475,
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"formula_full": "Li3 Mn3 Ni1 O8",
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"formula_anonymous": "AB3C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-112258",
"created_at": "2022-09-04T14:38:44.262398Z",
"updated_at": "2022-09-04T14:38:44.262427Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.970363 -0.086849 -0.260236\n-0.228347 3.966960 -0.291569\n-0.036503 0.009012 6.323259\nCd H C O\n1 2 3 4\ndirect\n0.565769 0.732436 0.509270 Cd\n0.411071 0.276166 0.008917 H\n0.107502 0.578700 0.008835 H\n0.966481 0.134195 0.803437 C\n0.018075 0.186221 0.211069 C\n0.140009 0.308051 0.005819 C\n0.782981 0.950712 0.207562 O\n0.163307 0.332308 0.384014 O\n0.697828 0.244077 0.720503 O\n0.076669 0.865592 0.720893 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.5811898403612306,
"density_atomic": 0.1005631504260217,
"volume": 99.44000319835249,
"volume_molar": 5.988416964353289,
"formula_full": "Cd1 H2 C3 O4",
"formula_reduced": "CdH2C3O4",
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"spacegroup": 8
}
]
}