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{
"id": "jvasp-106038",
"created_at": "2022-09-04T14:35:52.822624Z",
"updated_at": "2022-09-04T14:35:52.822657Z",
"structure_string": "Mg3 Mn1 Te4\n1.0\n4.551611 0.000000 -0.000000\n0.000000 4.551611 0.000000\n0.000000 0.000000 12.820899\nMg Mn Te\n3 1 4\ndirect\n0.000000 0.000000 0.753735 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.246265 Mg\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.373066 Te\n0.500000 0.000000 0.118809 Te\n0.000000 0.500000 0.881191 Te\n0.500000 0.000000 0.626935 Te\n",
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{
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"created_at": "2022-09-04T14:35:51.782145Z",
"updated_at": "2022-09-04T14:35:51.782175Z",
"structure_string": "Ti1 V1 O4\n1.0\n5.441062 0.252088 0.000000\n2.607941 4.781982 -0.000000\n-4.024502 -2.517034 2.671447\nTi V O\n1 1 4\ndirect\n0.750000 0.250001 0.500001 Ti\n0.000000 0.000000 0.000000 V\n0.537238 0.037239 0.500001 O\n0.205735 0.205735 0.000000 O\n0.962762 0.462763 0.500001 O\n0.794264 0.794265 0.000000 O\n",
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{
"id": "jvasp-109059",
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"structure_string": "Mg6 Tc2\n1.0\n5.870689 -0.000000 0.000000\n-2.935344 5.084166 0.000000\n-0.000000 -0.000000 4.765973\nMg Tc\n6 2\ndirect\n0.173961 0.347922 0.250000 Mg\n0.173962 0.826040 0.250000 Mg\n0.652079 0.826040 0.250000 Mg\n0.347922 0.173961 0.750000 Mg\n0.826039 0.173961 0.750000 Mg\n0.826040 0.652078 0.750000 Mg\n0.666667 0.333334 0.250000 Tc\n0.333334 0.666667 0.750000 Tc\n",
"nsites": 8,
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"elements": [
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"spacegroup": 194
},
{
"id": "jvasp-8753",
"created_at": "2022-09-04T14:37:14.498756Z",
"updated_at": "2022-09-04T14:37:14.498768Z",
"structure_string": "Ni1 H2 O2\n1.0\n1.577527 -2.732356 0.000000\n1.577527 2.732356 -0.000000\n-0.000000 0.000000 4.475239\nNi H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.666668 0.333334 0.443015 H\n0.333334 0.666668 0.556985 H\n0.333334 0.666668 0.775739 O\n0.666668 0.333334 0.224261 O\n",
"nsites": 5,
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"elements": [
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"volume": 38.5798303589712,
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"spacegroup": 164
},
{
"id": "jvasp-66532",
"created_at": "2022-09-04T14:35:55.664294Z",
"updated_at": "2022-09-04T14:35:55.664321Z",
"structure_string": "Ba1 Sr1 Zn1\n1.0\n-0.000000 3.923866 3.923866\n3.923866 -0.000000 3.923866\n3.923866 3.923866 -0.000000\nBa Sr Zn\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 3,
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"elements": [
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"volume": 120.82936665884723,
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"formula_full": "Ba1 Sr1 Zn1",
"formula_reduced": "BaSrZn",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-34496",
"created_at": "2022-09-04T14:37:19.990792Z",
"updated_at": "2022-09-04T14:37:19.990806Z",
"structure_string": "Cr4 S6\n1.0\n5.223180 -0.083927 3.639550\n1.855118 4.883357 3.639550\n-0.123776 -0.083927 6.364951\nCr S\n4 6\ndirect\n0.328981 0.328980 0.328981 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.671019 0.671019 0.671019 Cr\n0.743129 0.409949 0.092101 S\n0.092101 0.743129 0.409949 S\n0.590051 0.907899 0.256871 S\n0.409949 0.092101 0.743129 S\n0.907899 0.256870 0.590051 S\n0.256871 0.590050 0.907899 S\n",
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"elements": [
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"formula_full": "Cr4 S6",
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"formula_anonymous": "A2B3",
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"spacegroup": 148
},
{
"id": "jvasp-76884",
"created_at": "2022-09-04T14:37:58.766414Z",
"updated_at": "2022-09-04T14:37:58.766436Z",
"structure_string": "Ba2 Mg1 Cd1\n1.0\n-17.743189 -0.000001 -10.244034\n-10.295996 -0.489325 -2.654880\n-9.115726 2.848986 -4.699169\nBa Mg Cd\n2 1 1\ndirect\n0.663344 0.000001 0.000000 Ba\n0.336655 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Mg\n0.499999 0.000001 0.000000 Cd\n",
"nsites": 4,
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],
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"formula_full": "Ba2 Mg1 Cd1",
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"spacegroup": 139
},
{
"id": "jvasp-9157",
"created_at": "2022-09-04T14:37:36.314708Z",
"updated_at": "2022-09-04T14:37:36.314735Z",
"structure_string": "Mn2 P8\n1.0\n-5.144923 -0.003441 0.000480\n-0.388656 -5.853494 0.004766\n2.570176 1.928472 4.940359\nMn P\n2 8\ndirect\n0.001310 0.724092 0.215971 Mn\n0.998690 0.275908 0.784030 Mn\n0.443809 0.197270 0.044004 P\n0.556191 0.802730 0.955997 P\n0.448885 0.695298 0.510753 P\n0.551115 0.304702 0.489249 P\n0.126826 0.668327 0.882265 P\n0.873174 0.331672 0.117736 P\n0.879664 0.848318 0.578598 P\n0.120336 0.151682 0.421403 P\n",
"nsites": 10,
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"elements": [
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"P"
],
"chemical_system": "Mn-P",
"density": 3.9905778351895838,
"density_atomic": 0.06719064419903713,
"volume": 148.83024443666972,
"volume_molar": 8.96276681342832,
"formula_full": "Mn2 P8",
"formula_reduced": "MnP4",
"formula_anonymous": "AB4",
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"spacegroup": 2
},
{
"id": "jvasp-86994",
"created_at": "2022-09-04T14:36:09.757530Z",
"updated_at": "2022-09-04T14:36:09.757550Z",
"structure_string": "K2 Zn2 Sb2\n1.0\n4.576070 0.000000 0.000000\n-2.288035 3.962994 -0.000000\n0.000000 0.000000 10.383511\nK Zn Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333332 0.666666 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333332 0.666666 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 6,
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"elements": [
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"Zn",
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],
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"density": 3.9906219435613113,
"density_atomic": 0.0318633144149101,
"volume": 188.30432772531543,
"volume_molar": 18.899919454650338,
"formula_full": "K2 Zn2 Sb2",
"formula_reduced": "KZnSb",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-22651",
"created_at": "2022-09-04T14:36:18.451431Z",
"updated_at": "2022-09-04T14:36:18.451463Z",
"structure_string": "Sn4 Cl8\n1.0\n4.408712 0.000000 0.000000\n0.000000 7.752880 0.000000\n0.000000 0.000000 9.233095\nSn Cl\n4 8\ndirect\n0.750000 0.767682 0.577380 Sn\n0.250000 0.232318 0.422620 Sn\n0.250000 0.732318 0.077380 Sn\n0.750000 0.267682 0.922621 Sn\n0.250000 0.519739 0.844357 Cl\n0.250000 0.142729 0.078791 Cl\n0.250000 0.019739 0.655644 Cl\n0.750000 0.480261 0.155644 Cl\n0.750000 0.857271 0.921209 Cl\n0.750000 0.357271 0.578791 Cl\n0.250000 0.642729 0.421209 Cl\n0.750000 0.980261 0.344356 Cl\n",
"nsites": 12,
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"elements": [
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"formula_full": "Sn4 Cl8",
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},
{
"id": "jvasp-5641",
"created_at": "2022-09-04T14:38:37.886485Z",
"updated_at": "2022-09-04T14:38:37.886509Z",
"structure_string": "Sn8 Cl16\n1.0\n0.000000 9.230912 -0.006798\n4.409452 0.000000 0.000000\n0.000000 -0.010921 -15.506684\nSn Cl\n8 16\ndirect\n0.577373 0.749800 0.383845 Sn\n0.422627 0.249800 0.116155 Sn\n0.422627 0.250200 0.616155 Sn\n0.577373 0.750200 0.883845 Sn\n0.077381 0.250084 0.366158 Sn\n0.922619 0.750084 0.133842 Sn\n0.922619 0.749916 0.633842 Sn\n0.077381 0.249916 0.866158 Sn\n0.078800 0.249939 0.571392 Cl\n0.921200 0.749939 0.928608 Cl\n0.421202 0.249962 0.321392 Cl\n0.578798 0.749961 0.178608 Cl\n0.578798 0.750038 0.678608 Cl\n0.421202 0.250038 0.821392 Cl\n0.344330 0.750051 0.990159 Cl\n0.844320 0.250157 0.259845 Cl\n0.655670 0.249948 0.009841 Cl\n0.344330 0.749948 0.490159 Cl\n0.078800 0.250060 0.071392 Cl\n0.155680 0.750156 0.240155 Cl\n0.155680 0.749843 0.740155 Cl\n0.844320 0.249843 0.759845 Cl\n0.655670 0.250051 0.509841 Cl\n0.921200 0.750060 0.428608 Cl\n",
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"formula_full": "Sn8 Cl16",
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{
"id": "jvasp-68685",
"created_at": "2022-09-04T14:35:47.324241Z",
"updated_at": "2022-09-04T14:35:47.324267Z",
"structure_string": "Li1 Be2 Sb1\n1.0\n3.520917 0.000000 0.000000\n-0.000000 3.520917 0.000000\n-0.000000 -0.000000 4.923898\nLi Be Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.749286 Be\n0.000000 0.000000 0.250715 Be\n0.500000 0.500000 0.000000 Sb\n",
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}
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}