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{
"id": "jvasp-8295",
"created_at": "2022-09-04T14:36:45.728186Z",
"updated_at": "2022-09-04T14:36:45.728207Z",
"structure_string": "Ca1 W2 N2\n1.0\n3.360426 0.000000 0.000000\n0.000000 3.360995 0.000000\n0.000000 0.000000 7.641936\nCa W N\n1 2 2\ndirect\n0.000000 0.000000 0.249998 Ca\n0.500001 0.499999 0.916962 W\n0.500001 0.499999 0.583014 W\n0.500001 0.000000 0.460675 N\n0.000000 0.499999 0.039352 N\n",
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{
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"updated_at": "2022-09-04T14:36:49.487622Z",
"structure_string": "Ba1 P2 Rh2\n1.0\n3.817350 -0.000000 -1.140994\n-0.341040 3.802085 -1.140994\n-0.002703 -0.002956 6.947179\nBa P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648832 0.648832 0.297664 P\n0.351169 0.351168 0.702338 P\n0.250000 0.750000 0.500001 Rh\n0.750000 0.250000 0.500001 Rh\n",
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{
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"structure_string": "V2 Cr2 Fe1\n1.0\n10.273286 0.007193 1.650160\n10.001587 2.347253 0.840783\n-0.000043 0.000373 2.490943\nV Cr Fe\n2 2 1\ndirect\n0.796881 0.796876 0.203120 V\n0.404474 0.404470 0.595526 V\n0.599388 0.599383 0.400613 Cr\n0.195268 0.195265 0.804732 Cr\n0.004001 0.003998 0.995999 Fe\n",
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"elements": [
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"volume": 59.89050152397153,
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"formula_full": "V2 Cr2 Fe1",
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"spacegroup": 42
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{
"id": "jvasp-15664",
"created_at": "2022-09-04T14:36:38.910528Z",
"updated_at": "2022-09-04T14:36:38.910556Z",
"structure_string": "Th1 Si2 Cu2\n1.0\n3.867239 0.000000 -1.486194\n-0.571149 3.824830 -1.486194\n-0.011282 -0.013092 5.745230\nTh Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.621798 0.621798 0.243598 Si\n0.378202 0.378202 0.756403 Si\n0.750000 0.250000 0.500001 Cu\n0.250000 0.750000 0.500001 Cu\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Cu-Si-Th",
"density": 8.12945315040487,
"density_atomic": 0.05894123071884523,
"volume": 84.83026124531455,
"volume_molar": 10.21719547853714,
"formula_full": "Th1 Si2 Cu2",
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"spacegroup": 139
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{
"id": "jvasp-2682",
"created_at": "2022-09-04T14:36:39.800592Z",
"updated_at": "2022-09-04T14:36:39.800610Z",
"structure_string": "K2 Pt1 S2\n1.0\n3.484609 -0.000000 1.065196\n1.270735 5.638693 2.075258\n0.027806 0.011715 6.141288\nK Pt S\n2 1 2\ndirect\n0.806275 0.693726 0.693728 K\n0.193728 0.306273 0.306273 K\n0.000000 0.000000 0.000000 Pt\n0.500002 0.780451 0.219549 S\n0.500002 0.219548 0.780452 S\n",
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"elements": [
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"density": 4.652277395943349,
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"volume": 120.4320884376965,
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"formula_full": "K2 Pt1 S2",
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"spacegroup": 71
},
{
"id": "jvasp-8312",
"created_at": "2022-09-04T14:36:53.350390Z",
"updated_at": "2022-09-04T14:36:53.350420Z",
"structure_string": "V2 Zn1 N2\n1.0\n3.744305 0.000000 0.000000\n0.000000 3.744305 -0.000000\n0.000000 -0.000000 4.840294\nV Zn N\n2 1 2\ndirect\n0.500001 0.500001 0.216597 V\n0.500001 0.500001 0.783402 V\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500001 0.755572 N\n0.500001 0.000000 0.244427 N\n",
"nsites": 5,
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"elements": [
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"volume": 67.86005030290131,
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"formula_full": "V2 Zn1 N2",
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{
"id": "jvasp-106636",
"created_at": "2022-09-04T14:36:55.846560Z",
"updated_at": "2022-09-04T14:36:55.846576Z",
"structure_string": "Tm4 Co2 Si4\n1.0\n4.921240 -0.002829 2.471167\n3.214740 3.726132 2.471167\n-0.001260 -0.000576 9.853567\nTm Co Si\n4 2 4\ndirect\n0.999471 0.999469 0.328760 Tm\n0.000530 0.000529 0.671241 Tm\n0.813754 0.813753 0.106996 Tm\n0.186247 0.186245 0.893005 Tm\n0.726857 0.726855 0.626198 Co\n0.273144 0.273143 0.373803 Co\n0.649767 0.649766 0.433626 Si\n0.350234 0.350233 0.566375 Si\n0.509132 0.509131 0.125012 Si\n0.490869 0.490867 0.874989 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.321003761642856,
"density_atomic": 0.05531267705269534,
"volume": 180.79038175051969,
"volume_molar": 10.88745126955765,
"formula_full": "Tm4 Co2 Si4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
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{
"id": "jvasp-102819",
"created_at": "2022-09-04T14:36:42.383335Z",
"updated_at": "2022-09-04T14:36:42.383368Z",
"structure_string": "Ba2 Ru1 N2\n1.0\n3.994779 0.000000 -1.209985\n-0.366345 3.978140 -1.209491\n-0.001665 -0.002763 7.193900\nBa Ru N\n2 1 2\ndirect\n0.860649 0.860648 0.221297 Ba\n0.139353 0.139353 0.778703 Ba\n0.500001 0.500000 0.500000 Ru\n0.361294 0.361294 0.222587 N\n0.638708 0.638707 0.777413 N\n",
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"elements": [
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"density": 5.86538712754325,
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"volume": 114.30135995615358,
"volume_molar": 13.766777574307683,
"formula_full": "Ba2 Ru1 N2",
"formula_reduced": "Ba2RuN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.9345797880000006,
"spacegroup": 139
},
{
"id": "jvasp-15320",
"created_at": "2022-09-04T14:36:42.373267Z",
"updated_at": "2022-09-04T14:36:42.373281Z",
"structure_string": "Ba1 As2 Ru2\n1.0\n3.995822 -0.000000 -1.284075\n-0.412644 3.974458 -1.284075\n-0.002213 -0.002455 6.852302\nBa As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648442 0.648441 0.296881 As\n0.351559 0.351558 0.703118 As\n0.250001 0.750000 0.499999 Ru\n0.750000 0.250000 0.499999 Ru\n",
"nsites": 5,
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"elements": [
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"As",
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],
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"density": 7.468155834754864,
"density_atomic": 0.04595682418847108,
"volume": 108.797770261382,
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"formula_full": "Ba1 As2 Ru2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-102237",
"created_at": "2022-09-04T14:36:42.342727Z",
"updated_at": "2022-09-04T14:36:42.342755Z",
"structure_string": "Ba1 Fe2 N2\n1.0\n3.346586 0.000138 -0.000011\n-1.673388 2.898150 0.000036\n-0.000023 -0.000079 6.739398\nBa Fe N\n1 2 2\ndirect\n0.000001 -0.000008 0.500003 Ba\n0.666663 0.333322 0.105396 Fe\n0.333339 0.666659 0.894602 Fe\n0.666670 0.333325 0.826820 N\n0.333332 0.666655 0.173181 N\n",
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"formula_full": "Ba1 Fe2 N2",
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{
"id": "jvasp-51763",
"created_at": "2022-09-04T14:37:00.061632Z",
"updated_at": "2022-09-04T14:37:00.061666Z",
"structure_string": "Ca4 H8 O8\n1.0\n0.000000 5.413346 0.032901\n6.087819 0.000000 0.000000\n0.000000 -1.456287 -5.803589\nCa H O\n4 8 8\ndirect\n0.313575 0.571628 0.686080 Ca\n0.686425 0.071628 0.813920 Ca\n0.686425 0.428372 0.313920 Ca\n0.313576 0.928372 0.186080 Ca\n0.220061 0.219282 0.421820 H\n0.779940 0.719282 0.078181 H\n0.220060 0.280718 0.921820 H\n0.779940 0.780718 0.578181 H\n0.865562 -0.004073 0.303537 H\n0.865562 0.504073 0.803537 H\n0.134438 0.004073 0.696463 H\n0.134438 0.495927 0.196463 H\n0.595643 0.738176 0.003586 O\n0.073811 0.880492 0.773501 O\n0.926189 0.380492 0.726499 O\n0.926190 0.119508 0.226499 O\n0.073811 0.619508 0.273501 O\n0.404358 0.261824 0.996414 O\n0.595643 0.761824 0.503586 O\n0.404358 0.238176 0.496414 O\n",
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"formula_full": "Ca4 H8 O8",
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"spacegroup": 14
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{
"id": "jvasp-102622",
"created_at": "2022-09-04T14:36:50.301397Z",
"updated_at": "2022-09-04T14:36:50.301418Z",
"structure_string": "Nd4 Ge4 Ru2\n1.0\n5.328305 -0.004342 2.763368\n3.558079 3.966223 2.763368\n-0.007386 -0.003293 10.624468\nNd Ge Ru\n4 4 2\ndirect\n0.003835 0.003835 0.325988 Nd\n-0.003836 -0.003835 0.674012 Nd\n0.815132 0.815132 0.108552 Nd\n0.184867 0.184868 0.891449 Nd\n0.654473 0.654474 0.431558 Ge\n0.345526 0.345527 0.568443 Ge\n0.505848 0.505849 0.127784 Ge\n0.494150 0.494152 0.872217 Ge\n0.723957 0.723958 0.624038 Ru\n0.276042 0.276042 0.375963 Ru\n",
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