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{
"id": "jvasp-92269",
"created_at": "2022-09-04T14:36:15.094836Z",
"updated_at": "2022-09-04T14:36:15.094859Z",
"structure_string": "Ca2 Co1 N2\n1.0\n3.348077 -0.961334 -0.658519\n-2.506578 4.341520 -0.000000\n-0.715545 -0.413120 6.508326\nCa Co N\n2 1 2\ndirect\n0.697246 0.348623 0.197197 Ca\n0.302757 0.651378 0.802804 Ca\n0.000001 0.000000 0.500000 Co\n0.289839 0.144919 0.789889 N\n0.710164 0.855083 0.210112 N\n",
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{
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"created_at": "2022-09-04T14:36:20.058306Z",
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"structure_string": "K2 Ni1 O2\n1.0\n3.767240 0.000000 -1.108538\n-0.326196 3.753091 -1.108538\n0.003448 0.003761 6.967253\nK Ni O\n2 1 2\ndirect\n0.654177 0.654178 0.308356 K\n0.345821 0.345822 0.691643 K\n0.000000 0.000000 0.000000 Ni\n0.133526 0.133525 0.267049 O\n0.866476 0.866474 0.732949 O\n",
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{
"id": "jvasp-97772",
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"updated_at": "2022-09-04T14:36:20.088817Z",
"structure_string": "Pr8 Se8 O4\n1.0\n7.393712 0.000000 0.000000\n0.000000 7.292122 -1.310330\n0.000000 0.016567 8.921095\nPr Se O\n8 8 4\ndirect\n0.648334 0.826516 0.574755 Pr\n0.351666 0.173484 0.425246 Pr\n0.851666 0.326516 0.574755 Pr\n0.552966 0.752910 0.141887 Pr\n0.052967 0.747090 0.858113 Pr\n0.447033 0.247090 0.858114 Pr\n0.947033 0.252910 0.141887 Pr\n0.148334 0.673484 0.425246 Pr\n0.872445 0.929875 0.318906 Se\n0.221378 0.528873 0.078027 Se\n0.721378 0.971127 0.921974 Se\n0.127555 0.070125 0.681094 Se\n0.627555 0.429875 0.318906 Se\n0.372445 0.570125 0.681094 Se\n0.278622 0.028873 0.078027 Se\n0.778622 0.471128 0.921974 Se\n0.415055 0.850211 0.385863 O\n0.084945 0.350211 0.385863 O\n0.584945 0.149789 0.614138 O\n0.915055 0.649789 0.614138 O\n",
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"elements": [
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"O"
],
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"density": 6.2913184339172235,
"density_atomic": 0.04156717185253316,
"volume": 481.1489237457268,
"volume_molar": 14.487732726596365,
"formula_full": "Pr8 Se8 O4",
"formula_reduced": "Pr2Se2O",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-70037",
"created_at": "2022-09-04T14:36:17.074853Z",
"updated_at": "2022-09-04T14:36:17.074873Z",
"structure_string": "Sr2 Be1 Co2\n1.0\n-1.682409 1.682409 9.448923\n1.682409 -1.682409 9.448923\n1.682409 1.682409 -9.448923\nSr Be Co\n2 1 2\ndirect\n0.612374 0.612374 0.000000 Sr\n0.387625 0.387625 0.000000 Sr\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n",
"nsites": 5,
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"elements": [
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"Be",
"Co"
],
"chemical_system": "Be-Co-Sr",
"density": 4.689440756861587,
"density_atomic": 0.04673739874101603,
"volume": 106.98070784183535,
"volume_molar": 12.885057624559366,
"formula_full": "Sr2 Be1 Co2",
"formula_reduced": "Sr2BeCo2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-86396",
"created_at": "2022-09-04T14:36:12.937445Z",
"updated_at": "2022-09-04T14:36:12.937480Z",
"structure_string": "Nd1 Cu2 Ge2\n1.0\n3.916162 -0.000000 -1.414946\n-0.511233 3.882649 -1.414946\n-0.073249 -0.083526 5.924142\nNd Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.499999 Cu\n0.750000 0.250000 0.499999 Cu\n0.622700 0.622700 0.245400 Ge\n0.377300 0.377299 0.754599 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.759875617801419,
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"volume": 89.1514061263393,
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"formula_full": "Nd1 Cu2 Ge2",
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{
"id": "jvasp-38321",
"created_at": "2022-09-04T14:36:33.919653Z",
"updated_at": "2022-09-04T14:36:33.919681Z",
"structure_string": "Rb1 Fe2 As2\n1.0\n-1.881332 1.881332 7.274185\n1.881332 -1.881332 7.274185\n1.881332 1.881332 -7.274185\nRb Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.499999 Fe\n0.250000 0.750000 0.499999 Fe\n0.345398 0.345398 0.000000 As\n0.654604 0.654604 0.000000 As\n",
"nsites": 5,
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"elements": [
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"volume": 102.98529526501123,
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},
{
"id": "jvasp-87064",
"created_at": "2022-09-04T14:36:08.912078Z",
"updated_at": "2022-09-04T14:36:08.912102Z",
"structure_string": "Ca2 B4 Rh4\n1.0\n5.312149 0.033540 -1.429856\n-2.795149 4.517432 -1.429856\n-0.024361 -0.044046 6.067227\nCa B Rh\n2 4 4\ndirect\n0.875000 0.125000 0.249999 Ca\n0.124999 0.874999 0.749999 Ca\n0.551690 0.448310 0.249999 B\n0.801690 0.198309 0.750000 B\n0.198310 0.801689 0.249999 B\n0.448310 0.551689 0.749999 B\n0.505460 0.755459 0.510920 Rh\n0.755460 0.505460 0.010920 Rh\n0.494540 0.244539 0.489078 Rh\n0.244539 0.494539 0.989078 Rh\n",
"nsites": 10,
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"elements": [
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"density": 6.106058818085545,
"density_atomic": 0.06872903488839309,
"volume": 145.49891492349172,
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"formula_full": "Ca2 B4 Rh4",
"formula_reduced": "Ca(BRh)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 70
},
{
"id": "jvasp-85420",
"created_at": "2022-09-04T14:36:16.237729Z",
"updated_at": "2022-09-04T14:36:16.237750Z",
"structure_string": "Ce2 Ni4 As4\n1.0\n4.250068 -0.000146 -0.000000\n-0.000146 4.250346 0.000030\n-0.000002 0.000079 9.248704\nCe Ni As\n2 4 4\ndirect\n0.250005 0.250004 0.255141 Ce\n0.749995 0.749997 0.744860 Ce\n0.250001 0.249997 0.883175 Ni\n0.249998 0.750008 0.499997 Ni\n0.749999 0.750004 0.116826 Ni\n0.750001 0.249991 0.500000 Ni\n0.750007 0.749997 0.370834 As\n0.250004 0.750003 0.000002 As\n0.749996 0.249997 -0.000000 As\n0.249993 0.250003 0.629163 As\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.097323781303965,
"density_atomic": 0.05985479617715586,
"volume": 167.07098910507347,
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"formula_full": "Ce2 Ni4 As4",
"formula_reduced": "Ce(NiAs)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 129
},
{
"id": "jvasp-100520",
"created_at": "2022-09-04T14:36:31.033271Z",
"updated_at": "2022-09-04T14:36:31.033296Z",
"structure_string": "Er4 Ge4 Ru2\n1.0\n5.156513 0.010873 2.504291\n3.394395 3.881729 2.504291\n-0.009046 -0.004118 10.094790\nEr Ge Ru\n4 4 2\ndirect\n0.000819 0.000819 0.327129 Er\n-0.000819 -0.000819 0.672872 Er\n0.816557 0.816558 0.112178 Er\n0.183441 0.183441 0.887822 Er\n0.643787 0.643787 0.434427 Ge\n0.356211 0.356212 0.565573 Ge\n0.517148 0.517148 0.122969 Ge\n0.482850 0.482851 0.877031 Ge\n0.727899 0.727899 0.631417 Ru\n0.272100 0.272100 0.368583 Ru\n",
"nsites": 10,
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"elements": [
"Er",
"Ge",
"Ru"
],
"chemical_system": "Er-Ge-Ru",
"density": 9.559860504801486,
"density_atomic": 0.04955585918468091,
"volume": 201.79248558142802,
"volume_molar": 12.152227524816299,
"formula_full": "Er4 Ge4 Ru2",
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},
{
"id": "jvasp-105944",
"created_at": "2022-09-04T14:36:08.944077Z",
"updated_at": "2022-09-04T14:36:08.944098Z",
"structure_string": "K1 In2 Ga2\n1.0\n4.454075 0.010803 -5.085820\n-0.621617 4.410499 -5.085820\n-0.009364 -0.010803 6.760493\nK In Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750001 0.250000 0.500001 In\n0.250000 0.750000 0.500000 In\n0.390996 0.390996 0.000000 Ga\n0.609004 0.609004 0.000000 Ga\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.120691247754342,
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"volume": 132.36481200926806,
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"formula_full": "K1 In2 Ga2",
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"spacegroup": 139
},
{
"id": "jvasp-100051",
"created_at": "2022-09-04T14:36:16.898232Z",
"updated_at": "2022-09-04T14:36:16.898258Z",
"structure_string": "Si4 Te2 N4\n1.0\n6.693822 -0.004874 0.000000\n-2.385606 5.128013 -0.000000\n-0.000000 -0.000000 5.014249\nSi Te N\n4 2 4\ndirect\n0.605393 0.158843 0.862814 Si\n0.394606 0.553449 0.862814 Si\n0.394606 0.841157 0.362814 Si\n0.605393 0.446551 0.362814 Si\n-0.000001 0.763586 0.467545 Te\n-0.000000 0.236414 0.967545 Te\n0.525422 0.144603 0.200214 N\n0.474577 0.619180 0.200214 N\n0.474577 0.855397 0.700214 N\n0.525422 0.380820 0.700214 N\n",
"nsites": 10,
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],
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"density": 4.087813018107357,
"density_atomic": 0.05811897713927507,
"volume": 172.06083954361782,
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"formula_full": "Si4 Te2 N4",
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"spacegroup": 36
},
{
"id": "jvasp-56766",
"created_at": "2022-09-04T14:36:31.211365Z",
"updated_at": "2022-09-04T14:36:31.211379Z",
"structure_string": "Pr1 Si2 Pt2\n1.0\n3.992708 -0.000000 -1.588929\n-0.632327 3.942319 -1.588929\n0.006963 0.008169 5.828457\nPr Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.377502 0.377503 0.755006 Si\n0.622497 0.622498 0.244994 Si\n0.750000 0.250000 0.500000 Pt\n0.249999 0.750000 0.500000 Pt\n",
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"formula_full": "Pr1 Si2 Pt2",
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}
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}