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{
"id": "mp-1078848",
"created_at": "2022-09-04T14:42:44.091680Z",
"structure_string": "Os1 Br1 N5 Cl2 O1\n1.0\n-3.178291 3.178291 4.393042\n3.178291 -3.178291 4.393042\n3.178291 3.178291 -4.393042\nOs Br N Cl O\n1 1 5 2 1\ndirect\n0.966849 0.966849 0.000000 Os\n0.258448 0.258448 0.000000 Br\n0.752416 0.752416 0.000000 N\n0.779251 0.779251 0.572693 N\n0.206558 0.206558 0.427307 N\n0.206558 0.779251 0.000000 N\n0.779251 0.206558 0.000000 N\n0.240642 0.740642 0.500000 Cl\n0.740642 0.240642 0.500000 Cl\n0.622086 0.622086 0.000000 O\n",
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"formula_full": "Os1 Br1 N5 Cl2 O1",
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{
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"structure_string": "Er2 Mo2 C3\n1.0\n1.664276 5.822240 0.000000\n-1.664276 5.822240 0.000000\n0.000000 2.115892 5.280780\nEr Mo C\n2 2 3\ndirect\n0.610591 0.610591 0.173071 Er\n0.389409 0.389409 0.826929 Er\n0.843359 0.843359 0.326586 Mo\n0.156641 0.156641 0.673414 Mo\n0.247655 0.247655 0.264520 C\n0.752345 0.752345 0.735480 C\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Er2 Mo2 C3",
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"updated_at": "2021-11-28T01:35:51.220000Z",
"spacegroup": 12
},
{
"id": "mp-11383",
"created_at": "2022-09-04T14:42:44.102894Z",
"structure_string": "Np2 Fe4\n1.0\n0.000000 3.421353 3.421353\n3.421353 0.000000 3.421353\n3.421353 3.421353 0.000000\nNp Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Np\n0.500000 0.500000 0.500000 Np\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
"nsites": 6,
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"density": 14.45755771758278,
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"volume": 80.09836494425029,
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"formula_full": "Np2 Fe4",
"formula_reduced": "NpFe2",
"formula_anonymous": "AB2",
"energy": -59.04375279,
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"updated_at": "2021-11-28T01:35:56.240000Z",
"spacegroup": 227
},
{
"id": "mp-20735",
"created_at": "2022-09-04T14:42:44.105536Z",
"structure_string": "Ce3 Sn1\n1.0\n4.792227 0.000000 0.000000\n0.000000 4.792227 0.000000\n0.000000 0.000000 4.792227\nCe Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"density": 8.133405930236963,
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"volume": 110.05559981157657,
"volume_molar": 16.56925783728859,
"formula_full": "Ce3 Sn1",
"formula_reduced": "Ce3Sn",
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"energy": -23.45774582,
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"updated_at": "2021-11-28T01:35:59.294000Z",
"spacegroup": 221
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{
"id": "mp-1223094",
"created_at": "2022-09-04T14:42:44.185950Z",
"structure_string": "La3 Y1 Ti4 O14\n1.0\n6.373977 -3.686868 0.000000\n6.373977 3.686868 0.000000\n4.241400 0.000000 6.019228\nLa Y Ti O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.380078 0.380078 0.380078 O\n0.619922 0.619922 0.619922 O\n0.922369 0.325031 0.325031 O\n0.323912 0.926171 0.926171 O\n0.325031 0.325031 0.922369 O\n0.926171 0.926171 0.323912 O\n0.926171 0.323912 0.926171 O\n0.325031 0.922369 0.325031 O\n0.077631 0.674969 0.674969 O\n0.676088 0.073829 0.073829 O\n0.674969 0.674969 0.077631 O\n0.073829 0.073829 0.676088 O\n0.073829 0.676088 0.073829 O\n0.674969 0.077631 0.674969 O\n",
"nsites": 22,
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"elements": [
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"Ti",
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"density": 5.406403505323022,
"density_atomic": 0.07776493441794725,
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"formula_full": "La3 Y1 Ti4 O14",
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"formula_anonymous": "AB3C4D14",
"energy": -204.35269607,
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"updated_at": "2021-11-28T01:35:58.640000Z",
"spacegroup": 166
},
{
"id": "mp-38125",
"created_at": "2022-09-04T14:42:44.106466Z",
"structure_string": "Sm4 Cd2 Se8\n1.0\n-4.387223 4.387223 4.583768\n4.387223 -4.387223 4.583768\n4.387223 4.387223 -4.583768\nSm Cd Se\n4 2 8\ndirect\n0.375000 0.760315 0.885315 Sm\n0.239685 0.125000 0.614685 Sm\n0.875000 0.489685 0.114685 Sm\n0.510315 0.625000 0.385315 Sm\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cd\n0.505696 0.244549 0.124091 Se\n0.994549 0.755696 0.624091 Se\n0.755451 0.879542 0.261147 Se\n0.131605 0.370458 0.375909 Se\n0.244304 0.868395 0.238853 Se\n0.629542 0.005451 0.761147 Se\n0.618395 0.494304 0.738853 Se\n0.120458 0.381605 0.875909 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Se-Sm",
"density": 6.860050379086335,
"density_atomic": 0.0396703467112932,
"volume": 352.90843566069805,
"volume_molar": 15.180459106715194,
"formula_full": "Sm4 Cd2 Se8",
"formula_reduced": "Sm2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -72.35477655999999,
"energy_per_atom": -5.168198325714285,
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"updated_at": "2021-11-28T01:35:54.493000Z",
"spacegroup": 122
},
{
"id": "mp-30481",
"created_at": "2022-09-04T14:42:44.108945Z",
"structure_string": "Ca1 Pt5\n1.0\n2.699378 -4.675460 0.000000\n2.699378 4.675460 0.000000\n0.000000 0.000000 4.431120\nCa Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
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"density": 15.076363948866549,
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"volume": 111.84885870183189,
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"formula_full": "Ca1 Pt5",
"formula_reduced": "CaPt5",
"formula_anonymous": "AB5",
"energy": -35.44116347,
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"updated_at": "2021-11-28T01:36:06.916000Z",
"spacegroup": 191
},
{
"id": "mp-772512",
"created_at": "2022-09-04T14:42:44.111488Z",
"structure_string": "Fe6 P6 O24\n1.0\n7.228944 -4.331456 0.000000\n7.228944 4.331456 0.000000\n4.633611 0.000000 7.039090\nFe P O\n6 6 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.353596 0.353596 0.353596 Fe\n0.853596 0.853596 0.853596 Fe\n0.500000 0.500000 0.500000 Fe\n0.146404 0.146404 0.146404 Fe\n0.646404 0.646404 0.646404 Fe\n0.750000 0.048134 0.451866 P\n0.048134 0.451866 0.750000 P\n0.451866 0.750000 0.048134 P\n0.548134 0.250000 0.951866 P\n0.951866 0.548134 0.250000 P\n0.250000 0.951866 0.548134 P\n0.892908 0.495216 0.676572 O\n0.495216 0.676572 0.892908 O\n0.676572 0.892908 0.495216 O\n0.904650 0.061738 0.249478 O\n0.823428 0.004784 0.607092 O\n0.595350 0.250522 0.438262 O\n0.061738 0.249478 0.904650 O\n0.250522 0.438262 0.595350 O\n0.392908 0.176572 0.995216 O\n0.438262 0.595350 0.250522 O\n0.750522 0.095350 0.938262 O\n0.995216 0.392908 0.176572 O\n0.004784 0.607092 0.823428 O\n0.249478 0.904650 0.061738 O\n0.561738 0.404650 0.749478 O\n0.607092 0.823428 0.004784 O\n0.749478 0.561738 0.404650 O\n0.938262 0.750522 0.095350 O\n0.404650 0.749478 0.561738 O\n0.176572 0.995216 0.392908 O\n0.095350 0.938262 0.750522 O\n0.323428 0.107092 0.504784 O\n0.504784 0.323428 0.107092 O\n0.107092 0.504784 0.323428 O\n",
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"formula_full": "Fe6 P6 O24",
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{
"id": "mp-570531",
"created_at": "2022-09-04T14:42:44.137128Z",
"structure_string": "Nb2 P4 N2 Cl24\n1.0\n4.519729 6.984915 0.000000\n-4.519729 6.984915 0.000000\n0.000000 3.789311 15.469072\nNb P N Cl\n2 4 2 24\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.460165 0.320079 0.770715 P\n0.679921 0.539835 0.729285 P\n0.320079 0.460165 0.270715 P\n0.539835 0.679921 0.229285 P\n0.620966 0.379034 0.750000 N\n0.379034 0.620966 0.250000 N\n0.703618 0.218521 0.008483 Cl\n0.787311 0.897334 0.472677 Cl\n0.296382 0.781479 0.991517 Cl\n0.902489 0.483465 0.648852 Cl\n0.238879 0.497513 0.824239 Cl\n0.516535 0.097511 0.851148 Cl\n0.102666 0.212689 0.027323 Cl\n0.483465 0.902489 0.148852 Cl\n0.953634 0.909908 0.151365 Cl\n0.781479 0.296382 0.491517 Cl\n0.909908 0.953634 0.651365 Cl\n0.212689 0.102666 0.527323 Cl\n0.897334 0.787311 0.972677 Cl\n0.272531 0.401315 0.166019 Cl\n0.598685 0.727469 0.333981 Cl\n0.090092 0.046366 0.348635 Cl\n0.727469 0.598685 0.833981 Cl\n0.218521 0.703618 0.508483 Cl\n0.046366 0.090092 0.848635 Cl\n0.097511 0.516535 0.351148 Cl\n0.761121 0.502487 0.175761 Cl\n0.502487 0.761121 0.675761 Cl\n0.401315 0.272531 0.666019 Cl\n0.497513 0.238879 0.324239 Cl\n",
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"formula_full": "Nb2 P4 N2 Cl24",
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"energy": -146.25614382999998,
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"spacegroup": 15
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{
"id": "mp-961661",
"created_at": "2022-09-04T14:42:44.139008Z",
"structure_string": "Zr1 Si1 Pd1\n1.0\n0.000000 3.057158 3.057158\n3.057158 0.000000 3.057158\n3.057158 3.057158 0.000000\nZr Si Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Pd\n",
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{
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},
{
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}