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{
"id": "jvasp-54738",
"created_at": "2022-09-04T14:38:15.530019Z",
"updated_at": "2022-09-04T14:38:15.530047Z",
"structure_string": "Zn4 H8 O8\n1.0\n5.796284 0.000000 0.000000\n0.000000 5.938662 0.000000\n0.000000 0.000000 5.215924\nZn H O\n4 8 8\ndirect\n0.388872 0.099998 0.619778 Zn\n0.611127 0.599998 0.880221 Zn\n0.888872 0.400001 0.380221 Zn\n0.111127 0.900001 0.119778 Zn\n0.124699 0.774812 0.635196 H\n0.875300 0.274812 0.864802 H\n0.375301 0.225188 0.135197 H\n0.624698 0.725188 0.364803 H\n0.302359 0.571775 0.309468 H\n0.197641 0.428224 0.809468 H\n0.802358 0.928224 0.690531 H\n0.697641 0.071776 0.190531 H\n0.881062 0.413474 0.759247 O\n0.638811 0.878510 0.683273 O\n0.361189 0.378511 0.816725 O\n0.138811 0.621489 0.316726 O\n0.861188 0.121489 0.183274 O\n0.381062 0.086526 0.240752 O\n0.618937 0.586526 0.259248 O\n0.118937 0.913474 0.740752 O\n",
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{
"id": "jvasp-109119",
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"structure_string": "La4 Cd2 Au4\n1.0\n8.200711 -0.000000 0.000000\n0.000000 8.200711 0.000000\n-0.000000 -0.000000 3.986738\nLa Cd Au\n4 2 4\ndirect\n0.672350 0.172350 0.500000 La\n0.327650 0.827650 0.500000 La\n0.172350 0.327650 0.500000 La\n0.827650 0.672350 0.500000 La\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Cd\n0.128266 0.628266 -0.000000 Au\n0.871734 0.371734 -0.000000 Au\n0.628266 0.871734 -0.000000 Au\n0.371734 0.128266 -0.000000 Au\n",
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"volume": 268.114752095155,
"volume_molar": 16.146247769495282,
"formula_full": "La4 Cd2 Au4",
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"spacegroup": 127
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{
"id": "jvasp-49995",
"created_at": "2022-09-04T14:38:06.249044Z",
"updated_at": "2022-09-04T14:38:06.249070Z",
"structure_string": "Ce2 Se1 O2\n1.0\n-1.965268 1.965268 6.158975\n1.965268 -1.965268 6.158975\n1.965268 1.965268 -6.158975\nCe Se O\n2 1 2\ndirect\n0.351872 0.351872 0.000000 Ce\n0.648129 0.648129 0.000000 Ce\n0.000000 0.000000 0.000000 Se\n0.750001 0.250000 0.500001 O\n0.250000 0.750001 0.500001 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.826934436112118,
"density_atomic": 0.05254821962552045,
"volume": 95.15070226226487,
"volume_molar": 11.460218448724191,
"formula_full": "Ce2 Se1 O2",
"formula_reduced": "Ce2SeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.6267942733333327,
"spacegroup": 139
},
{
"id": "jvasp-39644",
"created_at": "2022-09-04T14:38:06.263430Z",
"updated_at": "2022-09-04T14:38:06.263462Z",
"structure_string": "Sr4 Ga8 As8\n1.0\n0.000000 9.655814 -0.005161\n4.096967 0.000000 0.000000\n0.000000 -1.225777 -12.566352\nSr Ga As\n4 8 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.201350 0.500000 0.775876 Sr\n0.798649 0.500000 0.224124 Sr\n0.600379 0.000000 0.446399 Ga\n0.107858 0.000000 0.062587 Ga\n0.392874 0.500000 0.218849 Ga\n0.892141 0.000000 0.937413 Ga\n0.194447 0.500000 0.323650 Ga\n0.399620 0.000000 0.553601 Ga\n0.805552 0.500000 0.676350 Ga\n0.607125 0.500000 0.781151 Ga\n0.260631 0.500000 0.031431 As\n0.951361 0.000000 0.742365 As\n0.448766 0.000000 0.754854 As\n0.048639 0.000000 0.257635 As\n0.551233 0.000000 0.245146 As\n0.757926 0.500000 0.475218 As\n0.739368 0.500000 0.968569 As\n0.242073 0.500000 0.524781 As\n",
"nsites": 20,
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"elements": [
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"chemical_system": "As-Ga-Sr",
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"volume": 497.14516517708006,
"volume_molar": 14.969390814249133,
"formula_full": "Sr4 Ga8 As8",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.5419728919999998,
"spacegroup": 10
},
{
"id": "jvasp-17452",
"created_at": "2022-09-04T14:38:15.001897Z",
"updated_at": "2022-09-04T14:38:15.001922Z",
"structure_string": "Zr2 Te2 P1\n1.0\n3.790569 0.006542 9.397978\n1.829219 3.320002 9.397978\n0.011053 0.006542 10.133620\nZr Te P\n2 2 1\ndirect\n0.617933 0.617932 0.617934 Zr\n0.382067 0.382066 0.382068 Zr\n0.220717 0.220717 0.220718 Te\n0.779283 0.779281 0.779284 Te\n0.000000 0.000000 0.000000 P\n",
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"elements": [
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],
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"volume": 126.9424919169373,
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"formula_full": "Zr2 Te2 P1",
"formula_reduced": "Zr2Te2P",
"formula_anonymous": "AB2C2",
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"spacegroup": 166
},
{
"id": "jvasp-18012",
"created_at": "2022-09-04T14:38:15.045753Z",
"updated_at": "2022-09-04T14:38:15.045772Z",
"structure_string": "Pu1 Si2 Os2\n1.0\n3.890481 0.000000 -1.511129\n-0.586948 3.845950 -1.511129\n-0.012178 -0.014177 5.732338\nPu Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.626823 0.626823 0.253646 Si\n0.373176 0.373176 0.746354 Si\n0.749999 0.250000 0.500000 Os\n0.249999 0.750000 0.500000 Os\n",
"nsites": 5,
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"elements": [
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"Si",
"Os"
],
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"density": 13.202828403095117,
"density_atomic": 0.05840851437933442,
"volume": 85.6039577984722,
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"formula_full": "Pu1 Si2 Os2",
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"spacegroup": 139
},
{
"id": "jvasp-18085",
"created_at": "2022-09-04T14:38:15.054856Z",
"updated_at": "2022-09-04T14:38:15.054872Z",
"structure_string": "Pu2 S1 O2\n1.0\n1.931390 -3.345266 -0.000000\n1.931390 3.345266 0.000000\n-0.000000 0.000000 6.650048\nPu S O\n2 1 2\ndirect\n0.666667 0.333333 0.275183 Pu\n0.333333 0.666667 0.724817 Pu\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.371008 O\n0.666667 0.333333 0.628992 O\n",
"nsites": 5,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-Pu-S",
"density": 10.667998776073048,
"density_atomic": 0.05818547627939111,
"volume": 85.93209714381878,
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"formula_full": "Pu2 S1 O2",
"formula_reduced": "Pu2SO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.2105714,
"spacegroup": 164
},
{
"id": "jvasp-18090",
"created_at": "2022-09-04T14:38:14.972358Z",
"updated_at": "2022-09-04T14:38:14.972381Z",
"structure_string": "U1 Co2 Si2\n1.0\n3.638845 0.000000 -1.367394\n-0.513835 3.602384 -1.367394\n-0.008339 -0.009613 5.503269\nU Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.750000 0.500000 Co\n0.750001 0.250000 0.500001 Co\n0.623560 0.623560 0.247121 Si\n0.376439 0.376440 0.752881 Si\n",
"nsites": 5,
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"elements": [
"U",
"Co",
"Si"
],
"chemical_system": "Co-Si-U",
"density": 9.49769420666692,
"density_atomic": 0.0694020008767407,
"volume": 72.04403240304407,
"volume_molar": 8.677186080982649,
"formula_full": "U1 Co2 Si2",
"formula_reduced": "U(CoSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.900686999999999,
"spacegroup": 139
},
{
"id": "jvasp-54789",
"created_at": "2022-09-04T14:38:14.869612Z",
"updated_at": "2022-09-04T14:38:14.869633Z",
"structure_string": "Tm1 Ge2 Rh2\n1.0\n3.863162 0.000000 -1.438221\n-0.535437 3.825877 -1.438221\n-0.000868 -0.000997 5.905145\nTm Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.379592 0.379593 0.759186 Ge\n0.620406 0.620407 0.240813 Ge\n0.249999 0.750000 0.500000 Rh\n0.749999 0.250000 0.499999 Rh\n",
"nsites": 5,
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"elements": [
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"density": 9.895190495032429,
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"volume": 87.2668572934875,
"volume_molar": 10.510665966084288,
"formula_full": "Tm1 Ge2 Rh2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-29783",
"created_at": "2022-09-04T14:38:06.845626Z",
"updated_at": "2022-09-04T14:38:06.845653Z",
"structure_string": "Ni1 H2 O2\n1.0\n3.367314 -0.000379 0.000124\n-1.683985 2.916749 0.000000\n0.000125 0.000072 4.118972\nNi H O\n1 2 2\ndirect\n0.999957 0.999979 0.979906 Ni\n0.666725 0.333364 0.028936 H\n0.333365 0.666682 0.438221 H\n0.666585 0.333292 0.787873 O\n0.333368 0.666684 0.198795 O\n",
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"formula_full": "Ni1 H2 O2",
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"spacegroup": 156
},
{
"id": "jvasp-110307",
"created_at": "2022-09-04T14:38:14.756205Z",
"updated_at": "2022-09-04T14:38:14.756228Z",
"structure_string": "Ba2 Mn1 N2\n1.0\n3.945725 0.000000 -1.182044\n-0.355748 3.927705 -1.187506\n-0.010732 -0.001521 7.140715\nBa Mn N\n2 1 2\ndirect\n0.142272 0.142272 0.784545 Ba\n0.857726 0.857727 0.215455 Ba\n0.499999 0.499999 0.500000 Mn\n0.632698 0.632698 0.765398 N\n0.367301 0.367301 0.234602 N\n",
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"formula_full": "Ba2 Mn1 N2",
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},
{
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"created_at": "2022-09-04T14:38:07.043400Z",
"updated_at": "2022-09-04T14:38:07.043423Z",
"structure_string": "Li2 V1 O2\n1.0\n1.588762 -2.751816 -0.000000\n1.588762 2.751816 0.000000\n-0.000000 -0.000000 5.071702\nLi V O\n2 1 2\ndirect\n0.666667 0.333332 0.365353 Li\n0.333332 0.666667 0.634647 Li\n0.000000 0.000000 0.000000 V\n0.666667 0.333332 0.761174 O\n0.333332 0.666667 0.238826 O\n",
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"formula_full": "Li2 V1 O2",
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}
]
}