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{
"id": "jvasp-16420",
"created_at": "2022-09-04T14:38:29.761398Z",
"updated_at": "2022-09-04T14:38:29.761423Z",
"structure_string": "Tm6 Fe1 Sb2\n1.0\n4.022964 -6.967977 -0.000000\n4.022964 6.967977 -0.000000\n-0.000000 0.000000 4.057527\nTm Fe Sb\n6 1 2\ndirect\n0.999999 0.767089 0.000000 Tm\n0.232910 0.232910 0.000000 Tm\n0.767089 0.999999 0.000000 Tm\n0.392759 -0.000000 0.500000 Tm\n0.607240 0.607240 0.500000 Tm\n-0.000000 0.392759 0.500000 Tm\n0.000000 0.000000 0.500000 Fe\n0.333332 0.666667 0.000000 Sb\n0.666667 0.333332 0.000000 Sb\n",
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{
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"created_at": "2022-09-04T14:35:58.163899Z",
"updated_at": "2022-09-04T14:35:58.163927Z",
"structure_string": "Ho16 Cd4 Rh4\n1.0\n8.228880 0.000000 4.750945\n2.742960 7.758262 4.750945\n0.000000 0.000000 9.501892\nHo Cd Rh\n16 4 4\ndirect\n0.435788 0.064212 0.435788 Ho\n0.810909 0.189091 0.810910 Ho\n0.435788 0.435788 0.064212 Ho\n0.435788 0.064212 0.064212 Ho\n0.064212 0.435788 0.435788 Ho\n0.189091 0.189091 0.810909 Ho\n0.189091 0.810909 0.810910 Ho\n0.649842 0.050475 0.649842 Ho\n0.064212 0.064212 0.435788 Ho\n0.649842 0.649841 0.050476 Ho\n0.649842 0.649841 0.649842 Ho\n0.810909 0.189091 0.189091 Ho\n0.050475 0.649841 0.649842 Ho\n0.189091 0.810909 0.189091 Ho\n0.064212 0.435788 0.064212 Ho\n0.810909 0.810909 0.189091 Ho\n0.418150 0.745550 0.418151 Cd\n0.418150 0.418150 0.745550 Cd\n0.418150 0.418150 0.418150 Cd\n0.745550 0.418150 0.418150 Cd\n0.857404 0.857403 0.427790 Rh\n0.857404 0.427789 0.857404 Rh\n0.427789 0.857403 0.857404 Rh\n0.857404 0.857403 0.857404 Rh\n",
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{
"id": "jvasp-68621",
"created_at": "2022-09-04T14:35:44.413216Z",
"updated_at": "2022-09-04T14:35:44.413244Z",
"structure_string": "Be1 Tl2 Br1\n1.0\n3.296025 -0.000000 -0.000000\n0.000000 3.296025 0.000000\n0.000000 0.000000 9.306471\nBe Tl Br\n1 2 1\ndirect\n0.000000 0.000000 0.529835 Be\n0.000000 0.000000 0.004001 Tl\n0.500001 0.500001 0.302957 Tl\n0.500001 0.500001 0.663208 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.174019903425126,
"density_atomic": 0.039563432958368935,
"volume": 101.10346097137335,
"volume_molar": 15.221481832319416,
"formula_full": "Be1 Tl2 Br1",
"formula_reduced": "BeTl2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.16313885125,
"spacegroup": 99
},
{
"id": "jvasp-86120",
"created_at": "2022-09-04T14:35:50.211437Z",
"updated_at": "2022-09-04T14:35:50.211469Z",
"structure_string": "Pr4 Ni4 I2\n1.0\n4.089415 -0.000000 0.000000\n-2.044708 3.541538 0.000000\n0.000000 -0.000000 17.452452\nPr Ni I\n4 4 2\ndirect\n0.000000 0.000000 0.605916 Pr\n0.000000 0.000000 0.394084 Pr\n0.000000 0.000000 0.105916 Pr\n0.000000 0.000000 0.894084 Pr\n0.666668 0.333333 0.500499 Ni\n0.333333 0.666667 0.000499 Ni\n0.666668 0.333333 0.999501 Ni\n0.333333 0.666667 0.499501 Ni\n0.666668 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ni",
"I"
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"chemical_system": "I-Ni-Pr",
"density": 6.912629406055018,
"density_atomic": 0.039563112963372185,
"volume": 252.7606967949684,
"volume_molar": 15.221604946949805,
"formula_full": "Pr4 Ni4 I2",
"formula_reduced": "Pr2Ni2I",
"formula_anonymous": "AB2C2",
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"spacegroup": 194
},
{
"id": "jvasp-14848",
"created_at": "2022-09-04T14:36:10.845500Z",
"updated_at": "2022-09-04T14:36:10.845525Z",
"structure_string": "Ho1 Cd1\n1.0\n3.697572 0.000000 -0.000000\n0.000000 3.697572 0.000000\n-0.000000 0.000000 3.697572\nHo Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
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"elements": [
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"density": 9.109903097643592,
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"volume": 50.55334746222889,
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"formula_full": "Ho1 Cd1",
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{
"id": "jvasp-9088",
"created_at": "2022-09-04T14:37:03.865856Z",
"updated_at": "2022-09-04T14:37:03.865880Z",
"structure_string": "Ga4 Se6\n1.0\n5.850913 0.040660 3.344814\n1.853242 6.378181 1.059450\n0.001128 0.020330 6.787785\nGa Se\n4 6\ndirect\n0.722466 0.504495 0.494593 Ga\n0.217060 0.004495 0.505407 Ga\n0.415090 0.500747 0.170093 Ga\n0.585183 0.000747 0.829907 Ga\n0.251930 0.888409 0.157434 Se\n0.409365 0.388409 0.842566 Se\n0.789069 0.360808 0.162317 Se\n0.951386 0.860808 0.837683 Se\n0.097450 0.393140 0.523150 Se\n0.620600 0.893140 0.476851 Se\n",
"nsites": 10,
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"volume": 252.77230217688899,
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"formula_full": "Ga4 Se6",
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"formula_anonymous": "A2B3",
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"spacegroup": 9
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{
"id": "jvasp-86722",
"created_at": "2022-09-04T14:35:43.410049Z",
"updated_at": "2022-09-04T14:35:43.410083Z",
"structure_string": "Pr4 Ni4 I2\n1.0\n4.089424 0.000000 -0.000000\n-2.044712 3.541546 -0.000000\n0.000000 -0.000000 17.454148\nPr Ni I\n4 4 2\ndirect\n0.000000 0.000000 0.605916 Pr\n0.000000 0.000000 0.394084 Pr\n0.000000 0.000000 0.105916 Pr\n0.000000 0.000000 0.894084 Pr\n0.666667 0.333333 0.500492 Ni\n0.333333 0.666668 0.000492 Ni\n0.666667 0.333333 0.999509 Ni\n0.333333 0.666668 0.499509 Ni\n0.666667 0.333333 0.250000 I\n0.333333 0.666668 0.750000 I\n",
"nsites": 10,
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"density": 6.911926888383217,
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"volume": 252.7863870053978,
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"formula_full": "Pr4 Ni4 I2",
"formula_reduced": "Pr2Ni2I",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.944676155,
"spacegroup": 194
},
{
"id": "jvasp-100383",
"created_at": "2022-09-04T14:36:38.455539Z",
"updated_at": "2022-09-04T14:36:38.455563Z",
"structure_string": "In1 Ga1 Cu1 Ag1 Se4\n1.0\n5.389000 -0.007490 -4.642840\n-1.137192 5.267653 -4.642840\n0.006054 0.007490 7.113173\nIn Ga Cu Ag Se\n1 1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 In\n0.750000 0.250000 0.499999 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.499999 Ag\n0.654332 0.626654 0.529964 Se\n0.096689 0.124367 0.470034 Se\n0.875632 0.345667 0.972321 Se\n0.373346 0.903311 0.027678 Se\n",
"nsites": 8,
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"Ag",
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],
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"density_atomic": 0.0395571591312357,
"volume": 202.23899227593733,
"volume_molar": 15.223895983078092,
"formula_full": "In1 Ga1 Cu1 Ag1 Se4",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 82
},
{
"id": "jvasp-69084",
"created_at": "2022-09-04T14:35:49.606307Z",
"updated_at": "2022-09-04T14:35:49.606334Z",
"structure_string": "Ba1 Sc4 Co1\n1.0\n0.000000 4.232843 4.232843\n4.232843 -0.000000 4.232843\n4.232843 4.232843 0.000000\nBa Sc Co\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.117110 0.627630 0.627630 Sc\n0.627630 0.627630 0.627630 Sc\n0.627630 0.117110 0.627630 Sc\n0.627630 0.627630 0.117110 Sc\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
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"Sc",
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],
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"density": 4.117250553856091,
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"volume": 151.67935627178954,
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"formula_full": "Ba1 Sc4 Co1",
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-101682",
"created_at": "2022-09-04T14:36:40.999687Z",
"updated_at": "2022-09-04T14:36:40.999696Z",
"structure_string": "Tl2 Fe1 Cu3 Te4\n1.0\n8.108590 -0.040981 0.000000\n-6.020346 5.431974 0.000000\n-0.000000 -0.000000 5.771965\nTl Fe Cu Te\n2 1 3 4\ndirect\n0.500000 0.000000 0.249527 Tl\n-0.000001 0.500000 0.750472 Tl\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.356813 0.134941 0.754351 Te\n0.865058 0.643186 0.245648 Te\n0.134941 0.356813 0.245648 Te\n0.643186 0.865058 0.754351 Te\n",
"nsites": 10,
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"formula_full": "Tl2 Fe1 Cu3 Te4",
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{
"id": "jvasp-8525",
"created_at": "2022-09-04T14:37:01.255563Z",
"updated_at": "2022-09-04T14:37:01.255588Z",
"structure_string": "Sr2 Al4\n1.0\n4.415863 0.000000 1.899773\n2.187895 5.617152 0.996460\n-0.012028 0.001272 6.109998\nSr Al\n2 4\ndirect\n0.450423 0.299576 0.799577 Sr\n0.549575 0.700423 0.200424 Sr\n0.161016 0.272586 0.405382 Al\n0.838982 0.727414 0.594619 Al\n0.838983 0.094618 0.227414 Al\n0.161015 0.905381 0.772587 Al\n",
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{
"id": "jvasp-102664",
"created_at": "2022-09-04T14:36:49.970252Z",
"updated_at": "2022-09-04T14:36:49.970270Z",
"structure_string": "Ti4 Te6\n1.0\n6.042677 0.000220 4.357458\n2.230139 5.616086 4.357458\n0.000323 0.000220 7.449925\nTi Te\n4 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.160141 0.160141 0.160141 Ti\n0.839858 0.839859 0.839858 Ti\n0.000000 0.000000 0.000000 Ti\n0.923090 0.574517 0.264276 Te\n0.264276 0.923090 0.574516 Te\n0.574516 0.264277 0.923089 Te\n0.425483 0.735724 0.076911 Te\n0.735724 0.076911 0.425483 Te\n0.076910 0.425484 0.735723 Te\n",
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}