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{
"id": "jvasp-104792",
"created_at": "2022-09-04T14:36:50.118111Z",
"updated_at": "2022-09-04T14:36:50.118136Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.084889 -0.002227 0.000000\n-4.196862 2.870966 0.000000\n-0.000000 -0.000000 7.602907\nLi Mn F\n2 2 6\ndirect\n0.742208 0.257792 0.250000 Li\n0.257794 0.742208 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.894103 0.105896 0.750000 F\n0.638349 0.361651 0.577406 F\n0.638349 0.361651 0.922594 F\n0.361652 0.638350 0.422594 F\n0.361652 0.638350 0.077406 F\n0.105899 0.894104 0.250000 F\n",
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"volume": 110.92030815610036,
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"formula_full": "Li2 Mn2 F6",
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{
"id": "jvasp-36813",
"created_at": "2022-09-04T14:38:29.860881Z",
"updated_at": "2022-09-04T14:38:29.860905Z",
"structure_string": "Mg2 Cu2 O4\n1.0\n-0.000000 0.000000 3.042809\n5.148928 -0.019047 -0.000000\n-1.558476 4.907441 0.000000\nMg Cu O\n2 2 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.084319 0.249999 0.750000 O\n0.915681 0.750000 0.250000 O\n0.500000 0.250000 0.250000 O\n0.500000 0.750000 0.749999 O\n",
"nsites": 8,
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"elements": [
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"spacegroup": 67
},
{
"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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"Cd"
],
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"density": 9.109903097643592,
"density_atomic": 0.03956216750026904,
"volume": 50.55334746222889,
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"formula_full": "Ho1 Cd1",
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"spacegroup": 221
},
{
"id": "jvasp-37072",
"created_at": "2022-09-04T14:38:07.704607Z",
"updated_at": "2022-09-04T14:38:07.704634Z",
"structure_string": "Na1 Tb1 Se2\n1.0\n-2.069950 -3.585258 -0.000000\n-4.139900 -0.000000 -0.000000\n-2.069950 -1.195086 -6.911921\nTb Na Se\n1 1 2\ndirect\n0.500001 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Na\n0.755543 0.755541 0.733375 Se\n0.244459 0.244458 0.266625 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Na",
"Se"
],
"chemical_system": "Na-Se-Tb",
"density": 5.500577970579193,
"density_atomic": 0.038989795853721136,
"volume": 102.59094494895247,
"volume_molar": 15.44542777960007,
"formula_full": "Na1 Tb1 Se2",
"formula_reduced": "NaTbSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-54948",
"created_at": "2022-09-04T14:38:18.657357Z",
"updated_at": "2022-09-04T14:38:18.657391Z",
"structure_string": "Yb1 Sb1 Pd1\n1.0\n4.041984 -0.000000 2.333640\n1.347328 3.810819 2.333640\n0.000000 0.000000 4.667281\nYb Sb Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 3,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-Yb",
"density": 9.26733388594335,
"density_atomic": 0.041729616532342674,
"volume": 71.89138672469804,
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"formula_full": "Yb1 Sb1 Pd1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-13052",
"created_at": "2022-09-04T14:38:11.555374Z",
"updated_at": "2022-09-04T14:38:11.555400Z",
"structure_string": "Rb2 Mn2 Br6\n1.0\n3.715175 -6.434873 0.000000\n3.715175 6.434873 0.000000\n0.000000 0.000000 6.404964\nRb Mn Br\n2 2 6\ndirect\n0.333334 0.666668 0.750000 Rb\n0.666668 0.333334 0.250000 Rb\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666968 0.833484 0.250000 Br\n0.833484 0.666968 0.750000 Br\n0.833484 0.166517 0.750000 Br\n0.166517 0.833484 0.250000 Br\n0.166517 0.333033 0.250000 Br\n0.333033 0.166517 0.750000 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.122222289050936,
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"volume": 306.24284052358826,
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"formula_full": "Rb2 Mn2 Br6",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-50103",
"created_at": "2022-09-04T14:37:27.511658Z",
"updated_at": "2022-09-04T14:37:27.511679Z",
"structure_string": "Ba2 Na12 O8\n1.0\n8.091225 0.000000 0.000000\n0.000000 8.091225 -0.000000\n0.000000 -0.000000 5.662559\nBa Na O\n2 12 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.786425 0.786425 0.000000 Na\n0.786425 0.213576 0.000000 Na\n0.000000 0.500000 0.483016 Na\n0.213576 0.786425 0.000000 Na\n0.213576 0.213576 0.000000 Na\n0.000000 0.500000 0.983016 Na\n0.286425 0.713576 0.500000 Na\n0.500000 0.000000 0.016984 Na\n0.500000 0.000000 0.516984 Na\n0.713576 0.286425 0.500000 Na\n0.713576 0.713576 0.500000 Na\n0.286425 0.286425 0.500000 Na\n0.000000 0.730564 0.734884 O\n0.730564 0.000000 0.265116 O\n0.500000 0.230564 0.765116 O\n0.500000 0.769437 0.765116 O\n0.269437 0.000000 0.265116 O\n0.230564 0.500000 0.234884 O\n0.000000 0.269437 0.734884 O\n0.769437 0.500000 0.234884 O\n",
"nsites": 22,
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"elements": [
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"Na",
"O"
],
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"density": 3.0393070040909302,
"density_atomic": 0.05934462425359546,
"volume": 370.71597093593704,
"volume_molar": 10.147744358892192,
"formula_full": "Ba2 Na12 O8",
"formula_reduced": "BaNa6O4",
"formula_anonymous": "AB4C6",
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"spacegroup": 137
},
{
"id": "jvasp-48598",
"created_at": "2022-09-04T14:37:09.421042Z",
"updated_at": "2022-09-04T14:37:09.421062Z",
"structure_string": "Li4 V2 F8\n1.0\n-5.855383 -0.000612 0.000829\n-2.926993 -5.202159 -0.011635\n-2.926993 1.540980 4.968701\nLi V F\n4 2 8\ndirect\n0.749999 0.115734 0.884265 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.884265 0.115734 Li\n-0.000000 0.500000 0.499999 Li\n0.500000 -0.000000 0.500000 V\n-0.000000 0.500000 -0.000000 V\n0.990660 0.745696 0.254329 F\n0.517405 0.736297 0.728887 F\n0.982594 0.271112 0.263702 F\n0.509339 0.745670 0.254303 F\n0.490660 0.254330 0.745696 F\n0.017406 0.728887 0.736297 F\n0.482594 0.263702 0.271112 F\n0.009339 0.254304 0.745670 F\n",
"nsites": 14,
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"elements": [
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"V",
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],
"chemical_system": "F-Li-V",
"density": 3.0926209485930456,
"density_atomic": 0.09258064459713677,
"volume": 151.21951311659993,
"volume_molar": 6.504751383191651,
"formula_full": "Li4 V2 F8",
"formula_reduced": "Li2VF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4269807614285713,
"spacegroup": 74
},
{
"id": "jvasp-15902",
"created_at": "2022-09-04T14:37:46.341896Z",
"updated_at": "2022-09-04T14:37:46.341916Z",
"structure_string": "In1 Sb1\n1.0\n3.820111 -0.000000 0.000000\n0.000000 3.820111 0.000000\n-0.000000 -0.000000 3.820111\nIn Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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"density": 7.046857779874796,
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"volume": 55.74782741040002,
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"formula_full": "In1 Sb1",
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"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-1705",
"created_at": "2022-09-04T14:35:44.605838Z",
"updated_at": "2022-09-04T14:35:44.605854Z",
"structure_string": "Rb1 Pr1 Se2\n1.0\n4.227873 -0.001195 7.175985\n1.955843 3.748279 7.175985\n-0.001971 -0.001195 8.328845\nRb Pr Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.499999 0.500001 0.500001 Pr\n0.235125 0.235126 0.235126 Se\n0.764872 0.764876 0.764875 Se\n",
"nsites": 4,
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"density": 4.8314019198379725,
"density_atomic": 0.030284389200500028,
"volume": 132.08125062446217,
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"formula_full": "Rb1 Pr1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-44129",
"created_at": "2022-09-04T14:38:18.350828Z",
"updated_at": "2022-09-04T14:38:18.350840Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.875181 4.433899 0.125863\n-4.875181 4.433899 -0.125863\n-0.453923 0.000000 5.657498\nLi Mn F\n4 4 12\ndirect\n0.334026 0.665974 0.910056 Li\n0.330188 0.330188 0.500000 Li\n0.669813 0.669812 0.500000 Li\n0.665975 0.334026 0.089944 Li\n0.233191 0.766810 0.337147 Mn\n0.187870 0.187870 0.000000 Mn\n0.812131 0.812131 0.000000 Mn\n0.766810 0.233190 0.662854 Mn\n0.921791 0.718146 0.338240 F\n0.281855 0.078209 0.338240 F\n0.474364 0.228045 0.848795 F\n0.771955 0.525637 0.848795 F\n0.228045 0.474363 0.151206 F\n0.379008 0.620992 0.606172 F\n0.078210 0.281854 0.661761 F\n0.718146 0.921791 0.661761 F\n0.620993 0.379008 0.393828 F\n0.140438 0.859562 0.946681 F\n0.525637 0.771955 0.151206 F\n0.859563 0.140438 0.053320 F\n",
"nsites": 20,
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"formula_full": "Li4 Mn4 F12",
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"spacegroup": 12
},
{
"id": "jvasp-65763",
"created_at": "2022-09-04T14:36:18.072181Z",
"updated_at": "2022-09-04T14:36:18.072214Z",
"structure_string": "Ba1 Li1 Bi2\n1.0\n4.223348 -0.000000 -0.000000\n0.000000 4.223348 0.000000\n0.000000 -0.000000 7.312048\nBa Li Bi\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.794362 Bi\n0.000000 0.000000 0.205638 Bi\n",
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}