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{
"id": "jvasp-104708",
"created_at": "2022-09-04T14:36:58.121951Z",
"updated_at": "2022-09-04T14:36:58.121983Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n3.745922 -0.058048 -4.747929\n-0.496329 3.713349 -4.747929\n0.051605 0.058048 6.047487\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500000 Fe\n0.626976 0.626976 -0.000001 Ge\n0.373023 0.373023 -0.000000 Ge\n",
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{
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"structure_string": "Tb1 Si2 Ir1 Rh1\n1.0\n3.815231 -0.002402 -4.321527\n-0.547674 3.775718 -4.321527\n0.002080 0.002402 5.764684\nTb Si Ir Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.621356 0.621356 0.000000 Si\n0.378645 0.378645 0.000000 Si\n0.250001 0.750000 0.500000 Ir\n0.750000 0.250000 0.499999 Rh\n",
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{
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"structure_string": "Nd1 Fe1 Co1 Si2\n1.0\n3.735849 0.009766 -4.272595\n-0.519572 3.699555 -4.272595\n-0.008468 -0.009766 5.675523\nNd Fe Co Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.499999 Fe\n0.250000 0.749999 0.499998 Co\n0.636913 0.636913 -0.000001 Si\n0.363088 0.363087 -0.000000 Si\n",
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"elements": [
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"formula_full": "Nd1 Fe1 Co1 Si2",
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},
{
"id": "jvasp-107569",
"created_at": "2022-09-04T14:36:53.711611Z",
"updated_at": "2022-09-04T14:36:53.711628Z",
"structure_string": "Ce1 Zn1 Ag1 P2\n1.0\n4.179698 0.000000 0.000000\n-2.089848 3.619725 0.000000\n0.000000 0.000000 6.763432\nCe Zn Ag P\n1 1 1 2\ndirect\n0.333334 0.666668 0.008829 Ce\n0.666667 0.333334 0.627589 Zn\n0.000000 0.000000 0.364155 Ag\n0.000000 0.000000 0.752884 P\n0.666667 0.333334 0.246543 P\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Ag-Ce-P-Zn",
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"formula_full": "Ce1 Zn1 Ag1 P2",
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"spacegroup": 156
},
{
"id": "jvasp-111332",
"created_at": "2022-09-04T14:38:48.944292Z",
"updated_at": "2022-09-04T14:38:48.944320Z",
"structure_string": "U1 Cu1 Si2 Ni1\n1.0\n3.704578 -0.005686 -4.217141\n-0.530341 3.666425 -4.217141\n0.004930 0.005686 5.613212\nU Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.749999 0.500000 Cu\n0.620556 0.620554 -0.000001 Si\n0.379444 0.379443 -0.000000 Si\n0.750000 0.249999 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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],
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"volume": 76.40274014689452,
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"formula_full": "U1 Cu1 Si2 Ni1",
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},
{
"id": "jvasp-107552",
"created_at": "2022-09-04T14:38:49.277288Z",
"updated_at": "2022-09-04T14:38:49.277314Z",
"structure_string": "La2 Ti2 N2 O4\n1.0\n4.872893 0.001944 -2.719560\n-1.667702 4.565327 -2.741835\n0.001789 -0.001944 5.580420\nLa Ti N O\n2 2 2 4\ndirect\n0.992354 0.750000 0.742354 La\n0.507647 0.250000 0.757647 La\n0.250000 0.519400 0.269400 Ti\n0.750000 0.980600 0.230601 Ti\n0.964087 0.714087 0.250000 N\n0.535913 0.785914 0.750001 N\n0.424366 0.750000 0.174366 O\n0.075635 0.250000 0.325635 O\n0.953892 0.203892 0.750000 O\n0.546107 0.296107 0.250000 O\n",
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"elements": [
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"formula_full": "La2 Ti2 N2 O4",
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"spacegroup": 24
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{
"id": "jvasp-111242",
"created_at": "2022-09-04T14:38:49.106289Z",
"updated_at": "2022-09-04T14:38:49.106309Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n4.344073 -0.000000 0.000000\n0.000000 5.566190 0.000000\n-0.000000 0.000000 6.320242\nLi H I O\n2 4 2 2\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.678416 0.345955 0.750000 H\n0.321583 0.345955 0.750000 H\n0.678416 0.654045 0.250000 H\n0.321583 0.654045 0.250000 H\n-0.000000 0.740769 0.750000 I\n-0.000000 0.259231 0.250000 I\n0.500000 0.234895 0.750000 O\n0.500000 0.765105 0.250000 O\n",
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"elements": [
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"O"
],
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"density": 3.3001659908690364,
"density_atomic": 0.065435157324214,
"volume": 152.8230451170558,
"volume_molar": 9.203218890667406,
"formula_full": "Li2 H4 I2 O2",
"formula_reduced": "LiH2IO",
"formula_anonymous": "ABCD2",
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"spacegroup": 51
},
{
"id": "jvasp-99996",
"created_at": "2022-09-04T14:36:20.614429Z",
"updated_at": "2022-09-04T14:36:20.614451Z",
"structure_string": "Eu1 Co2 Si1 Ge1\n1.0\n3.682979 -0.040354 -4.383720\n-0.519503 3.646378 -4.383720\n0.035401 0.040354 5.725389\nEu Co Si Ge\n1 2 1 1\ndirect\n0.998564 0.998564 0.000002 Eu\n0.754664 0.254664 0.500001 Co\n0.254664 0.754664 0.500001 Co\n0.365914 0.365914 0.000001 Si\n0.626198 0.626198 0.000001 Ge\n",
"nsites": 5,
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"elements": [
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"Si",
"Ge"
],
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"density": 7.88017966760547,
"density_atomic": 0.06403291982325497,
"volume": 78.0848353284702,
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"formula_full": "Eu1 Co2 Si1 Ge1",
"formula_reduced": "EuCo2SiGe",
"formula_anonymous": "ABCD2",
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},
{
"id": "jvasp-85433",
"created_at": "2022-09-04T14:36:13.286627Z",
"updated_at": "2022-09-04T14:36:13.286642Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n4.882089 0.005126 -0.079328\n-2.416750 2.360003 -0.577545\n-0.200656 1.200620 12.773355\nCa Fe Cl O\n2 2 2 4\ndirect\n0.421017 0.743962 0.827665 Ca\n0.742622 0.425069 0.471188 Ca\n0.142329 0.248780 0.270603 Fe\n0.009186 0.811384 0.004097 Fe\n0.636014 0.250953 0.257877 Cl\n0.328780 0.075048 0.643512 Cl\n0.072450 0.149993 0.130707 O\n0.506953 0.153756 -0.000420 O\n-0.063472 -0.217090 0.858693 O\n0.217275 0.383038 0.420541 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Ca2 Fe2 Cl2 O4",
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"spacegroup": 8
},
{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
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"formula_full": "Li4 Mn4 O4 F8",
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},
{
"id": "jvasp-98247",
"created_at": "2022-09-04T14:36:16.361478Z",
"updated_at": "2022-09-04T14:36:16.361503Z",
"structure_string": "La2 C2 N4 F2\n1.0\n3.871525 0.000000 0.000000\n-1.935763 4.383485 -0.000000\n0.000000 -0.000000 7.818849\nLa C N F\n2 2 4 2\ndirect\n0.777783 0.555563 0.250000 La\n0.222220 0.444439 0.750000 La\n0.500001 0.000000 0.500000 C\n0.500001 0.000000 0.000000 C\n0.367885 0.735768 0.052180 N\n0.632118 0.264233 0.552180 N\n0.367885 0.735768 0.447820 N\n0.632118 0.264233 0.947820 N\n0.919006 0.838009 0.750000 F\n0.080996 0.161992 0.250000 F\n",
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"formula_full": "La2 C2 N4 F2",
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"spacegroup": 63
},
{
"id": "jvasp-102203",
"created_at": "2022-09-04T14:36:33.259828Z",
"updated_at": "2022-09-04T14:36:33.259846Z",
"structure_string": "K1 Zn1 Cu1 Te2\n1.0\n4.113090 -0.004160 -6.916930\n-0.314299 4.101066 -6.916930\n0.003858 0.004160 8.047447\nK Zn Cu Te\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500001 Zn\n0.250000 0.750001 0.500001 Cu\n0.637885 0.637885 0.000001 Te\n0.362115 0.362116 0.000000 Te\n",
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}
]
}