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{
"id": "jvasp-59137",
"created_at": "2022-09-04T14:38:35.515120Z",
"updated_at": "2022-09-04T14:38:35.515147Z",
"structure_string": "Nd4 Sc4 O12\n1.0\n5.598389 0.000000 0.000000\n-0.000000 5.827472 0.000000\n0.000000 0.000000 8.046590\nNd Sc O\n4 4 12\ndirect\n0.015412 0.942956 0.250000 Nd\n0.515412 0.557044 0.750000 Nd\n0.484588 0.442956 0.250000 Nd\n0.984588 0.057044 0.750000 Nd\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.801901 0.800397 0.942575 O\n0.301901 0.699602 0.057425 O\n0.301901 0.699602 0.442575 O\n0.801901 0.800397 0.557425 O\n0.198099 0.199603 0.057425 O\n0.390993 0.959759 0.750000 O\n0.109007 0.459759 0.750000 O\n0.609007 0.040241 0.250000 O\n0.198099 0.199603 0.442575 O\n0.890993 0.540241 0.250000 O\n0.698099 0.300397 0.942575 O\n0.698099 0.300397 0.557425 O\n",
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{
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"created_at": "2022-09-04T14:36:42.761267Z",
"updated_at": "2022-09-04T14:36:42.761289Z",
"structure_string": "Nd4 Se4 O4\n1.0\n6.652141 3.007866 0.000000\n-6.652141 3.007866 0.000000\n0.000000 0.000000 6.008087\nNd Se O\n4 4 4\ndirect\n0.167258 0.832744 0.500000 Nd\n0.332744 0.667257 0.000000 Nd\n0.667257 0.332744 0.000000 Nd\n0.832744 0.167258 0.500000 Nd\n0.357898 0.357898 0.357246 Se\n0.857898 0.857898 0.142754 Se\n0.642103 0.642103 0.642755 Se\n0.142103 0.142103 0.857246 Se\n0.493598 0.993598 0.250000 O\n0.006403 0.506403 0.750000 O\n0.506403 0.006403 0.750000 O\n0.993598 0.493598 0.250000 O\n",
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"volume": 240.42860639541064,
"volume_molar": 12.065790920364995,
"formula_full": "Nd4 Se4 O4",
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"formula_anonymous": "ABC",
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"spacegroup": 64
},
{
"id": "jvasp-3249",
"created_at": "2022-09-04T14:36:52.076844Z",
"updated_at": "2022-09-04T14:36:52.076857Z",
"structure_string": "Nd2 Se1 O2\n1.0\n2.004063 -3.471140 0.000000\n2.004063 3.471140 0.000000\n0.000000 0.000000 7.055047\nNd Se O\n2 1 2\ndirect\n0.666666 0.333332 0.712141 Nd\n0.333332 0.666666 0.287860 Nd\n0.000000 0.000000 0.000000 Se\n0.666666 0.333332 0.373975 O\n0.333332 0.666666 0.626026 O\n",
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"density_atomic": 0.05093972512658594,
"volume": 98.15522144210493,
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"formula_full": "Nd2 Se1 O2",
"formula_reduced": "Nd2SeO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.3816726733333329,
"spacegroup": 164
},
{
"id": "jvasp-23132",
"created_at": "2022-09-04T14:37:42.137853Z",
"updated_at": "2022-09-04T14:37:42.137872Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.356893 -0.000000 0.000000\n0.000000 7.233075 0.000000\n0.000000 0.000000 11.270589\nNd Si Te O\n8 4 4 16\ndirect\n0.388895 0.750000 0.500000 Nd\n0.388895 0.750000 0.000000 Nd\n0.611105 0.250000 0.500000 Nd\n0.611105 0.250000 0.000000 Nd\n0.886525 0.962402 0.750000 Nd\n0.886525 0.537597 0.250000 Nd\n0.113475 0.462402 0.750000 Nd\n0.113475 0.037598 0.250000 Nd\n0.112680 0.250000 0.000000 Si\n0.887319 0.750000 0.000000 Si\n0.887319 0.750000 0.500000 Si\n0.112680 0.250000 0.500000 Si\n0.401486 0.076085 0.750000 Te\n0.401486 0.423915 0.250000 Te\n0.598514 0.576084 0.750000 Te\n0.598514 0.923915 0.250000 Te\n0.950716 0.268638 0.384536 O\n0.950716 0.231362 0.615465 O\n0.950716 0.231362 0.884536 O\n0.950716 0.268638 0.115465 O\n0.049284 0.768637 0.115465 O\n0.049284 0.768637 0.384536 O\n0.268428 0.076538 0.035802 O\n0.268428 0.423462 0.964199 O\n0.731572 0.923462 0.535802 O\n0.731572 0.923462 0.964199 O\n0.731572 0.576537 0.035802 O\n0.268428 0.423462 0.535802 O\n0.268428 0.076538 0.464198 O\n0.049284 0.731362 0.884536 O\n0.731572 0.576537 0.464198 O\n0.049284 0.731362 0.615465 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 6.51330102715573,
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"volume": 518.2203729830177,
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"formula_full": "Nd8 Si4 Te4 O16",
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{
"id": "jvasp-50146",
"created_at": "2022-09-04T14:37:10.830515Z",
"updated_at": "2022-09-04T14:37:10.830539Z",
"structure_string": "Nd1 Sm1 O2\n1.0\n-3.521836 -0.000000 0.000000\n-1.760918 3.049998 0.000000\n0.000000 2.033333 -5.825095\nNd Sm O\n1 1 2\ndirect\n0.500001 -0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Sm\n0.742439 0.515123 0.227315 O\n0.257563 0.484877 0.772684 O\n",
"nsites": 4,
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"elements": [
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"volume": 62.57079825692245,
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"formula_full": "Nd1 Sm1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-49288",
"created_at": "2022-09-04T14:38:36.565339Z",
"updated_at": "2022-09-04T14:38:36.565365Z",
"structure_string": "Nd4 Sn4 O14\n1.0\n6.547991 0.000000 3.780484\n2.182663 6.173505 3.780484\n0.000000 0.000000 7.560968\nNd Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Nd\n-0.000000 0.500000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 0.500000 -0.000001 Nd\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.084150 0.665850 0.084150 O\n0.665849 0.084151 0.665849 O\n0.665849 0.084151 0.084150 O\n0.624999 0.625001 0.624999 O\n0.915849 0.334151 0.334150 O\n0.334150 0.915850 0.334150 O\n0.334150 0.334151 0.915849 O\n0.915848 0.915850 0.334150 O\n0.915849 0.334151 0.915849 O\n0.084150 0.665850 0.665849 O\n0.334150 0.915850 0.915849 O\n0.375000 0.375000 0.375000 O\n0.665849 0.665850 0.084150 O\n0.084151 0.084151 0.665849 O\n",
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"elements": [
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"density": 6.9312933719227745,
"density_atomic": 0.07197893271623339,
"volume": 305.64498763453247,
"volume_molar": 8.366532446016427,
"formula_full": "Nd4 Sn4 O14",
"formula_reduced": "Nd2Sn2O7",
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"spacegroup": 227
},
{
"id": "jvasp-52312",
"created_at": "2022-09-04T14:37:08.306475Z",
"updated_at": "2022-09-04T14:37:08.306495Z",
"structure_string": "Sr2 Nd4 O8\n1.0\n0.000002 7.194142 -0.000000\n3.597070 -3.597072 5.087201\n7.194142 -0.000002 0.000000\nSr Nd O\n2 4 8\ndirect\n0.625000 0.750000 0.125000 Sr\n0.375000 0.250000 0.875000 Sr\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.764448 0.028858 0.264412 O\n0.764413 0.471141 0.264410 O\n0.206729 0.471141 0.264448 O\n0.235590 0.971141 0.293271 O\n0.764410 0.028858 0.706728 O\n0.793271 0.528858 0.735551 O\n0.235587 0.528858 0.735590 O\n0.235551 0.971141 0.735587 O\n",
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"elements": [
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],
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"density": 5.551305545025316,
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"volume": 263.291542555449,
"volume_molar": 11.325562358474597,
"formula_full": "Sr2 Nd4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-110996",
"created_at": "2022-09-04T14:38:36.166039Z",
"updated_at": "2022-09-04T14:38:36.166078Z",
"structure_string": "Sr1 Nd1 V1 O4\n1.0\n3.704468 0.006470 -5.724499\n-0.317714 3.690824 -5.724499\n-0.005927 -0.006470 6.818573\nSr Nd V O\n1 1 1 4\ndirect\n0.643896 0.643895 0.000000 Sr\n0.359069 0.359068 0.000000 Nd\n0.002097 0.002097 0.000000 V\n0.993290 0.493289 0.500000 O\n0.493290 0.993288 0.499999 O\n0.835549 0.835547 0.000000 O\n0.172813 0.172813 0.000000 O\n",
"nsites": 7,
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],
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"volume": 92.9672458934163,
"volume_molar": 7.998026297709784,
"formula_full": "Sr1 Nd1 V1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-20897",
"created_at": "2022-09-04T14:37:42.742876Z",
"updated_at": "2022-09-04T14:37:42.742910Z",
"structure_string": "Nd1 Sb12 Os4\n1.0\n7.712983 -0.000000 -2.726951\n-3.856492 6.679640 -2.726951\n0.000000 0.000000 8.180855\nNd Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.505179 0.661488 0.843690 Sb\n0.843690 0.505179 0.661487 Sb\n0.661487 0.156309 0.817796 Sb\n0.843690 0.182203 0.338512 Sb\n0.156309 0.817797 0.661487 Sb\n0.661487 0.843691 0.505179 Sb\n0.494821 0.338512 0.156309 Sb\n0.156309 0.494821 0.338512 Sb\n0.338512 0.156309 0.494820 Sb\n0.182203 0.338512 0.843690 Sb\n0.817797 0.661488 0.156309 Sb\n0.338513 0.843691 0.182203 Sb\n0.500000 0.500000 0.500000 Os\n-0.000000 -0.000000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
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"density_atomic": 0.040334325181347656,
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{
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"created_at": "2022-09-04T14:37:39.305041Z",
"updated_at": "2022-09-04T14:37:39.305064Z",
"structure_string": "Nd1 Si2 Os2\n1.0\n3.946477 0.000000 -1.532763\n-0.595306 3.901319 -1.532763\n-0.026097 -0.030382 5.779778\nNd Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.367935 0.367936 0.735872 Si\n0.632064 0.632064 0.264129 Si\n0.750000 0.250000 0.500001 Os\n0.249999 0.750000 0.500001 Os\n",
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{
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"created_at": "2022-09-04T14:36:11.631955Z",
"updated_at": "2022-09-04T14:36:11.631970Z",
"structure_string": "Nd1 Si3 Os1\n1.0\n4.284427 0.000000 -0.000000\n0.000000 4.284427 -0.000000\n-2.142214 -2.142214 5.000799\nNd Si Os\n1 3 1\ndirect\n0.998253 0.998253 0.996503 Nd\n0.419722 0.419722 0.839443 Si\n0.760521 0.260521 0.521039 Si\n0.260521 0.760521 0.521039 Si\n0.654989 0.654989 0.309976 Os\n",
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"formula_full": "Nd1 Si3 Os1",
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},
{
"id": "jvasp-26399",
"created_at": "2022-09-04T14:37:38.597790Z",
"updated_at": "2022-09-04T14:37:38.597817Z",
"structure_string": "Nd2 Ti2 S2 O5\n1.0\n3.812820 0.000000 -0.627617\n-0.103311 3.811434 -0.627619\n0.015532 0.015952 11.989751\nNd Ti S O\n2 2 2 5\ndirect\n0.334044 0.334043 0.668089 Nd\n0.665956 0.665955 0.331911 Nd\n0.077537 0.077537 0.155075 Ti\n0.922462 0.922461 0.844925 Ti\n0.203949 0.203949 0.407897 S\n0.796051 0.796050 0.592102 S\n0.903267 0.403267 0.806535 O\n0.096732 0.596731 0.193465 O\n0.403268 0.903267 0.806535 O\n0.596732 0.096732 0.193465 O\n0.000000 0.000000 0.000000 O\n",
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],
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"volume": 174.31516159495254,
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"formula_full": "Nd2 Ti2 S2 O5",
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"formula_anonymous": "A2B2C2D5",
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}
]
}