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{
"id": "jvasp-29858",
"created_at": "2022-09-04T14:36:54.181930Z",
"updated_at": "2022-09-04T14:36:54.181944Z",
"structure_string": "Fe1 H2 O2\n1.0\n3.090374 -0.000001 0.000005\n-1.545188 2.676343 -0.000001\n-0.000005 -0.000004 4.305956\nFe H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.333334 0.666667 0.556289 H\n0.666666 0.333334 0.443711 H\n0.333334 0.666667 0.783917 O\n0.666666 0.333334 0.216083 O\n",
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{
"id": "jvasp-102806",
"created_at": "2022-09-04T14:36:43.914899Z",
"updated_at": "2022-09-04T14:36:43.914936Z",
"structure_string": "Ba1 Ge2 Au2\n1.0\n4.361863 -0.021967 -4.467117\n-0.738930 4.298873 -4.467117\n0.018608 0.021967 6.243447\nBa Ge Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.625660 0.625659 -0.000002 Ge\n0.374339 0.374339 -0.000001 Ge\n0.750000 0.250000 0.499999 Au\n0.250000 0.750000 0.499999 Au\n",
"nsites": 5,
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{
"id": "jvasp-15616",
"created_at": "2022-09-04T14:36:35.981169Z",
"updated_at": "2022-09-04T14:36:35.981192Z",
"structure_string": "Ho1 Mn2 Ge2\n1.0\n3.703515 0.000000 -1.273896\n-0.438181 3.677502 -1.273896\n0.017702 0.019936 6.071907\nHo Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.250000 0.750000 0.500000 Mn\n0.750001 0.250000 0.500000 Mn\n0.619088 0.619087 0.238172 Ge\n0.380914 0.380914 0.761828 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.41605986226126,
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"volume": 82.88556718574944,
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"formula_full": "Ho1 Mn2 Ge2",
"formula_reduced": "Ho(MnGe)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-102602",
"created_at": "2022-09-04T14:36:44.140033Z",
"updated_at": "2022-09-04T14:36:44.140055Z",
"structure_string": "Rb4 P4 Pt2\n1.0\n7.871696 -0.081674 0.000000\n-5.149555 5.954187 0.000000\n-0.000000 -0.000000 6.166781\nRb P Pt\n4 4 2\ndirect\n0.789378 0.210623 0.250000 Rb\n0.210623 0.789378 0.750000 Rb\n0.418223 0.581778 0.250000 Rb\n0.581778 0.418224 0.750000 Rb\n0.935766 0.722846 0.250000 P\n0.064235 0.277155 0.750000 P\n0.277155 0.064236 0.250000 P\n0.722846 0.935766 0.750000 P\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 10,
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"elements": [
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"P",
"Pt"
],
"chemical_system": "P-Pt-Rb",
"density": 4.961979117716156,
"density_atomic": 0.03491125255849535,
"volume": 286.440596287531,
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"formula_full": "Rb4 P4 Pt2",
"formula_reduced": "Rb2P2Pt",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.3088884800000002,
"spacegroup": 63
},
{
"id": "jvasp-15580",
"created_at": "2022-09-04T14:36:45.073617Z",
"updated_at": "2022-09-04T14:36:45.073640Z",
"structure_string": "Ce1 Si2 Cu2\n1.0\n3.823964 -0.000000 -1.457549\n-0.555562 3.783392 -1.457549\n-0.006257 -0.007242 5.728555\nCe Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.620305 0.620306 0.240611 Si\n0.379693 0.379694 0.759387 Si\n0.749999 0.250000 0.499999 Cu\n0.250000 0.750000 0.499999 Cu\n",
"nsites": 5,
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"elements": [
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"Cu"
],
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"density": 6.485507183787408,
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"volume": 82.79745093188744,
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"formula_full": "Ce1 Si2 Cu2",
"formula_reduced": "Ce(CuSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15108",
"created_at": "2022-09-04T14:36:47.023442Z",
"updated_at": "2022-09-04T14:36:47.023462Z",
"structure_string": "Ca1 Ni2 Ge2\n1.0\n3.826681 0.000000 -1.448424\n-0.548238 3.787205 -1.448424\n-0.000972 -0.001123 5.776618\nCa Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750001 0.500001 Ni\n0.750000 0.250001 0.500001 Ni\n0.368415 0.368416 0.736832 Ge\n0.631585 0.631586 0.263170 Ge\n",
"nsites": 5,
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"elements": [
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"volume": 83.70475748359225,
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"formula_full": "Ca1 Ni2 Ge2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92636",
"created_at": "2022-09-04T14:36:36.193883Z",
"updated_at": "2022-09-04T14:36:36.193913Z",
"structure_string": "U2 Pt1 C2\n1.0\n3.536570 0.000000 0.000000\n0.000000 3.536570 0.000000\n-1.768284 -1.768284 6.273834\nU Pt C\n2 1 2\ndirect\n0.648894 0.648894 0.297788 U\n0.351107 0.351107 0.702212 U\n0.000000 0.000000 0.000000 Pt\n0.831808 0.831808 0.663614 C\n0.168193 0.168193 0.336386 C\n",
"nsites": 5,
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"elements": [
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"Pt",
"C"
],
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"density": 14.710869505705006,
"density_atomic": 0.06371951532185657,
"volume": 78.46889567104003,
"volume_molar": 9.451014700255154,
"formula_full": "U2 Pt1 C2",
"formula_reduced": "U2PtC2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15207",
"created_at": "2022-09-04T14:36:36.199361Z",
"updated_at": "2022-09-04T14:36:36.199388Z",
"structure_string": "Th1 Cr2 Ge2\n1.0\n3.897591 -0.000000 -1.382906\n-0.490669 3.866582 -1.382906\n-0.025973 -0.029477 6.110750\nTh Cr Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.749999 0.499999 Cr\n0.750000 0.249999 0.499999 Cr\n0.624497 0.624496 0.248994 Ge\n0.375503 0.375502 0.751005 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.708780603694633,
"density_atomic": 0.05448201193709325,
"volume": 91.77340964891619,
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"formula_full": "Th1 Cr2 Ge2",
"formula_reduced": "Th(CrGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.04948846,
"spacegroup": 139
},
{
"id": "jvasp-92802",
"created_at": "2022-09-04T14:36:35.442327Z",
"updated_at": "2022-09-04T14:36:35.442354Z",
"structure_string": "Ni1 Ag2 O2\n1.0\n2.320813 1.456865 -0.979253\n2.320813 -1.456865 -0.979253\n1.180009 0.000000 -9.908364\nNi Ag O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.701651 0.701651 0.632744 Ag\n0.298348 0.298348 0.367255 Ag\n0.557045 0.557045 0.111456 O\n0.442954 0.442954 0.888543 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 7.996092227414163,
"density_atomic": 0.07857228884652227,
"volume": 63.63566689226347,
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"formula_full": "Ni1 Ag2 O2",
"formula_reduced": "Ni(AgO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.0170527839999997,
"spacegroup": 164
},
{
"id": "jvasp-43114",
"created_at": "2022-09-04T14:36:36.151578Z",
"updated_at": "2022-09-04T14:36:36.151602Z",
"structure_string": "Li2 Fe1 O2\n1.0\n3.088222 -0.000000 -0.000000\n-1.544111 2.672472 0.000344\n-0.000000 -0.001372 5.236962\nLi Fe O\n2 1 2\ndirect\n0.333264 0.666610 0.636585 Li\n0.666655 0.333390 0.363413 Li\n0.999959 0.000000 0.000000 Fe\n0.333195 0.666471 0.245662 O\n0.666724 0.333529 0.754337 O\n",
"nsites": 5,
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"elements": [
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"Fe",
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],
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"volume": 43.22162723783643,
"volume_molar": 5.205734462050021,
"formula_full": "Li2 Fe1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-15453",
"created_at": "2022-09-04T14:36:35.413070Z",
"updated_at": "2022-09-04T14:36:35.413088Z",
"structure_string": "Y1 Si2 Pd2\n1.0\n3.889179 -0.000000 -1.503339\n-0.581108 3.845521 -1.503339\n0.002895 0.003364 5.789864\nY Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.617117 0.617117 0.234234 Si\n0.382881 0.382882 0.765764 Si\n0.249999 0.749999 0.499999 Pd\n0.749999 0.249999 0.499999 Pd\n",
"nsites": 5,
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"elements": [
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"density": 6.860448082669909,
"density_atomic": 0.057715338136200826,
"volume": 86.632083627417,
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"spacegroup": 139
},
{
"id": "jvasp-15710",
"created_at": "2022-09-04T14:36:35.346699Z",
"updated_at": "2022-09-04T14:36:35.346726Z",
"structure_string": "Sr1 Sb2 Pd2\n1.0\n4.367646 -0.000000 -1.716210\n-0.674363 4.315271 -1.716210\n0.006907 0.008069 6.433372\nSr Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.367857 0.367856 0.735711 Sb\n0.632145 0.632144 0.264290 Sb\n0.250001 0.750000 0.500000 Pd\n0.750001 0.250000 0.500000 Pd\n",
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],
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"formula_full": "Sr1 Sb2 Pd2",
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}
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