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{
"id": "jvasp-21161",
"created_at": "2022-09-04T14:37:49.798841Z",
"updated_at": "2022-09-04T14:37:49.798868Z",
"structure_string": "K2 Li2 Be2 F8\n1.0\n2.527103 -4.377071 -0.000000\n2.527103 4.377071 0.000000\n-0.000000 -0.000000 8.650791\nK Li Be F\n2 2 2 8\ndirect\n0.000000 0.000000 0.502184 K\n0.000000 0.000000 0.002185 K\n0.666666 0.333332 0.696574 Li\n0.333332 0.666666 0.196574 Li\n0.333332 0.666666 0.804110 Be\n0.666666 0.333332 0.304110 Be\n0.335127 0.372821 0.748523 F\n0.962304 0.335126 0.248523 F\n0.333332 0.666666 0.985560 F\n0.666666 0.333332 0.485560 F\n0.037694 0.664873 0.748523 F\n0.664872 0.627178 0.248523 F\n0.372821 0.037694 0.248523 F\n0.627178 0.962304 0.748523 F\n",
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{
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"structure_string": "Tb2 Cl6\n1.0\n3.825907 0.000000 0.000000\n-1.912954 5.884729 -0.000000\n-0.000000 -0.000000 8.499868\nTb Cl\n2 6\ndirect\n0.757236 0.514471 0.250000 Tb\n0.242766 0.485530 0.750000 Tb\n0.147038 0.294075 0.066071 Cl\n0.852964 0.705925 0.933930 Cl\n0.583722 0.167442 0.750000 Cl\n0.416280 0.832558 0.250000 Cl\n0.147038 0.294075 0.433930 Cl\n0.852964 0.705925 0.566071 Cl\n",
"nsites": 8,
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"formula_full": "Tb2 Cl6",
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"spacegroup": 63
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{
"id": "jvasp-102971",
"created_at": "2022-09-04T14:36:36.281190Z",
"updated_at": "2022-09-04T14:36:36.281218Z",
"structure_string": "Pr4 Mg2\n1.0\n6.964289 0.030683 1.879245\n5.923042 3.663309 1.879245\n0.010242 0.002935 7.557805\nPr Mg\n4 2\ndirect\n0.842923 0.842924 0.578378 Pr\n0.157076 0.157077 0.421624 Pr\n0.842594 0.842594 0.078851 Pr\n0.157405 0.157407 0.921151 Pr\n0.499885 0.499886 0.750479 Mg\n0.500114 0.500115 0.249523 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Pr",
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"volume": 191.3681186685417,
"volume_molar": 19.207429126639035,
"formula_full": "Pr4 Mg2",
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"spacegroup": 139
},
{
"id": "jvasp-58032",
"created_at": "2022-09-04T14:37:31.543125Z",
"updated_at": "2022-09-04T14:37:31.543152Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n3.129482 0.170523 0.024566\n-0.785193 7.976847 0.284457\n-1.443005 -2.588947 7.522462\nMg Cu O\n4 4 8\ndirect\n0.627502 0.752676 0.140833 Mg\n0.533801 0.226294 0.862554 Mg\n0.964978 0.828298 0.780250 Mg\n0.072790 0.091849 0.181483 Mg\n0.368195 0.424971 0.252054 Cu\n0.197377 0.822606 0.477537 Cu\n0.814346 0.146769 0.516519 Cu\n0.216530 0.478319 0.653741 Cu\n0.736443 0.346154 0.693510 O\n0.633081 0.236399 0.318861 O\n0.395492 0.705646 0.649094 O\n0.185881 0.642874 0.258137 O\n0.111248 0.245942 0.020588 O\n0.909838 0.955808 0.344271 O\n0.088358 0.847483 0.024741 O\n0.115570 0.025364 0.683677 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.160000212285546,
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"volume": 191.36083160424232,
"volume_molar": 7.202511649196274,
"formula_full": "Mg4 Cu4 O8",
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"spacegroup": 1
},
{
"id": "jvasp-9831",
"created_at": "2022-09-04T14:38:34.338953Z",
"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08362216828127712,
"volume": 191.3368228647376,
"volume_molar": 7.201607999141477,
"formula_full": "Zn4 Fe4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
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{
"id": "jvasp-12499",
"created_at": "2022-09-04T14:37:34.966118Z",
"updated_at": "2022-09-04T14:37:34.966131Z",
"structure_string": "Sb2 Pb2 Cl2 O4\n1.0\n5.496436 -0.000000 -0.000000\n-0.000000 5.134622 -2.353088\n-0.000000 0.000215 6.779085\nSb Pb Cl O\n2 2 2 4\ndirect\n0.250000 0.919026 0.838054 Sb\n0.750001 0.080973 0.161946 Sb\n0.250000 0.617719 0.235438 Pb\n0.750001 0.382279 0.764562 Pb\n0.750001 0.743686 0.487373 Cl\n0.250000 0.256313 0.512626 Cl\n0.500000 0.227743 -0.000000 O\n0.000000 0.772257 -0.000000 O\n0.500000 0.772257 -0.000000 O\n0.000000 0.227743 -0.000000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.8811119344286,
"density_atomic": 0.05226764777028,
"volume": 191.32293926734002,
"volume_molar": 11.521736708848527,
"formula_full": "Sb2 Pb2 Cl2 O4",
"formula_reduced": "SbPbClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.1555795975,
"spacegroup": 63
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{
"id": "jvasp-56993",
"created_at": "2022-09-04T14:37:09.740912Z",
"updated_at": "2022-09-04T14:37:09.740935Z",
"structure_string": "Pr4 C2 Br2\n1.0\n1.919501 -3.324674 0.000000\n1.919501 3.324674 -0.000000\n0.000000 -0.000000 14.989844\nPr C Br\n4 2 2\ndirect\n0.333333 0.666667 0.907036 Pr\n0.666667 0.333333 0.407037 Pr\n0.666667 0.333333 0.092963 Pr\n0.333333 0.666667 0.592963 Pr\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.666667 0.333333 0.750000 Br\n0.333333 0.666667 0.250000 Br\n",
"nsites": 8,
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"elements": [
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"volume": 191.3218266337654,
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"formula_full": "Pr4 C2 Br2",
"formula_reduced": "Pr2CBr",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-12702",
"created_at": "2022-09-04T14:38:10.278936Z",
"updated_at": "2022-09-04T14:38:10.278955Z",
"structure_string": "Mn4 Ni2 O12\n1.0\n4.958963 -0.000682 -0.000000\n-2.492647 4.286960 -0.000000\n-0.000000 -0.000000 9.000084\nMn Ni O\n4 2 12\ndirect\n0.666527 0.333472 0.000000 Mn\n0.833473 0.166529 0.500000 Mn\n0.333472 0.666526 0.000000 Mn\n0.166529 0.833474 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.499999 0.499999 0.500000 Ni\n0.169692 0.500492 0.394167 O\n0.330724 0.330725 0.105603 O\n0.169276 0.169278 0.605603 O\n0.669692 0.000493 0.105833 O\n0.000492 0.669692 0.105833 O\n0.669277 0.669277 0.894395 O\n0.830723 0.830724 0.394397 O\n0.500491 0.169691 0.394167 O\n0.830308 0.499507 0.605832 O\n0.330308 -0.000492 0.894167 O\n-0.000493 0.330309 0.894167 O\n0.499506 0.830308 0.605832 O\n",
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"volume": 191.3163699378211,
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"formula_full": "Mn4 Ni2 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 64
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{
"id": "jvasp-111725",
"created_at": "2022-09-04T14:38:41.646876Z",
"updated_at": "2022-09-04T14:38:41.646901Z",
"structure_string": "V2 Fe2 Pb1 O8 F2\n1.0\n5.061869 0.031769 1.841515\n1.559366 4.815798 1.841515\n-0.153261 -0.112206 7.778642\nV Fe Pb O F\n2 2 1 8 2\ndirect\n0.559879 0.559878 0.250672 V\n0.440123 0.440122 0.749328 V\n0.500000 -0.000000 0.500000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.670409 0.670408 0.405128 O\n0.329592 0.329592 0.594872 O\n0.302058 0.302057 0.965881 O\n0.697943 0.697943 0.034119 O\n0.682979 0.198124 0.281007 O\n0.317023 0.801876 0.718993 O\n0.801877 0.317021 0.718993 O\n0.198124 0.682978 0.281007 O\n0.832311 0.832311 0.591619 F\n0.167690 0.167689 0.408381 F\n",
"nsites": 15,
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"elements": [
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"formula_full": "V2 Fe2 Pb1 O8 F2",
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{
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"created_at": "2022-09-04T14:38:40.867294Z",
"updated_at": "2022-09-04T14:38:40.867316Z",
"structure_string": "Ti4 Os8\n1.0\n5.141189 -0.000000 0.000000\n-2.570595 4.452400 0.000000\n0.000000 0.000000 8.357261\nTi Os\n4 8\ndirect\n0.333333 0.666667 0.430396 Ti\n0.666666 0.333333 0.569604 Ti\n0.666666 0.333333 0.930396 Ti\n0.333333 0.666667 0.069604 Ti\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.826381 0.173619 0.250000 Os\n0.826380 0.652760 0.250000 Os\n0.347240 0.173619 0.250000 Os\n0.173619 0.826381 0.750000 Os\n0.173619 0.347240 0.750000 Os\n0.652760 0.826381 0.750000 Os\n",
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{
"id": "jvasp-17599",
"created_at": "2022-09-04T14:37:34.855031Z",
"updated_at": "2022-09-04T14:37:34.855049Z",
"structure_string": "Tm3 In3 Pt3\n1.0\n3.810788 -6.600478 -0.000000\n3.810788 6.600478 -0.000000\n0.000000 0.000000 3.802377\nTm In Pt\n3 3 3\ndirect\n0.596333 0.596333 0.500000 Tm\n0.000000 0.403668 0.500000 Tm\n0.403668 0.000000 0.500000 Tm\n0.736136 0.000000 0.000000 In\n0.263865 0.263865 0.000000 In\n0.000000 0.736136 0.000000 In\n0.666667 0.333333 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n",
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"formula_full": "Tm3 In3 Pt3",
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{
"id": "jvasp-122055",
"created_at": "2022-09-04T14:38:52.397631Z",
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"structure_string": "Nd1 Fe4 Cu3 O12\n1.0\n5.927219 -0.000000 -2.095588\n-2.963609 5.133122 -2.095588\n-0.000000 -0.000000 6.286765\nNd Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.303234 0.820419 0.123654 O\n0.696766 0.179580 0.876346 O\n0.482815 0.303234 0.179580 O\n0.517185 0.696765 0.820420 O\n0.123654 0.303234 0.820420 O\n0.820420 0.123654 0.303235 O\n0.179580 0.482815 0.303235 O\n0.820419 0.517185 0.696766 O\n0.696765 0.820419 0.517185 O\n0.179580 0.876346 0.696766 O\n0.876346 0.696765 0.179580 O\n0.303235 0.179580 0.482815 O\n",
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"formula_full": "Nd1 Fe4 Cu3 O12",
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]
}