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{
"id": "mp-9548",
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"structure_string": "Ge6 As6\n1.0\n1.916629 8.324802 0.000000\n-1.916629 8.324802 0.000000\n0.000000 2.532766 9.572962\nGe As\n6 6\ndirect\n0.740187 0.740187 0.210044 Ge\n0.259813 0.259813 0.789956 Ge\n0.630704 0.630704 0.079712 Ge\n0.369296 0.369296 0.920288 Ge\n0.067450 0.067450 0.408643 Ge\n0.932550 0.932550 0.591357 Ge\n0.338897 0.338897 0.179805 As\n0.661103 0.661103 0.820195 As\n0.036701 0.036701 0.172614 As\n0.963299 0.963299 0.827386 As\n0.653547 0.653547 0.453884 As\n0.346453 0.346453 0.546116 As\n",
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{
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"structure_string": "Y1 Mg2 Sc1\n1.0\n0.000000 3.706367 3.706367\n3.706367 0.000000 3.706367\n3.706367 3.706367 0.000000\nY Mg Sc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Sc\n",
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"spacegroup": 225
},
{
"id": "mp-1016401",
"created_at": "2022-09-04T14:41:31.069402Z",
"structure_string": "Sr2 Hf2 Mg12\n1.0\n4.750044 0.000000 0.000000\n0.000000 8.967600 0.000000\n0.000000 0.000000 9.562448\nSr Hf Mg\n2 2 12\ndirect\n0.000000 0.000000 0.127890 Sr\n0.000000 0.500000 0.627890 Sr\n0.000000 0.000000 0.624491 Hf\n0.000000 0.500000 0.124491 Hf\n0.000000 0.250856 0.377984 Mg\n0.000000 0.749144 0.377984 Mg\n0.500000 0.227525 0.622234 Mg\n0.500000 0.772475 0.622234 Mg\n0.500000 0.000000 0.392400 Mg\n0.500000 0.000000 0.854779 Mg\n0.000000 0.750856 0.877984 Mg\n0.000000 0.249144 0.877984 Mg\n0.500000 0.727525 0.122234 Mg\n0.500000 0.272475 0.122234 Mg\n0.500000 0.500000 0.892400 Mg\n0.500000 0.500000 0.354779 Mg\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Hf-Mg-Sr",
"density": 3.3586914632865272,
"density_atomic": 0.039280502535925986,
"volume": 407.3267643499821,
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"formula_full": "Sr2 Hf2 Mg12",
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"updated_at": "2021-11-28T01:35:20.836000Z",
"spacegroup": 38
},
{
"id": "mp-1180891",
"created_at": "2022-09-04T14:44:05.500606Z",
"structure_string": "K3 Re1 C4 N4 O2\n1.0\n6.576482 -0.354460 -2.339775\n-2.972213 7.705236 -2.025970\n-0.410338 -0.078067 7.369767\nK Re C N O\n3 1 4 4 2\ndirect\n0.404014 0.124154 0.745978 K\n0.595986 0.875846 0.254022 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.639755 0.864048 0.816296 C\n0.915598 0.677722 0.906379 C\n0.084402 0.322278 0.093621 C\n0.360245 0.135952 0.183704 C\n0.882103 0.228471 0.989159 N\n0.440045 0.792737 0.699028 N\n0.117897 0.771529 0.010841 N\n0.559955 0.207263 0.300972 N\n0.012289 0.988282 0.758405 O\n0.987711 0.011718 0.241595 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "C-K-N-O-Re",
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"density_atomic": 0.039280497020857424,
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"formula_full": "K3 Re1 C4 N4 O2",
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"updated_at": "2021-11-28T01:36:35.716000Z",
"spacegroup": 2
},
{
"id": "mp-1331066",
"created_at": "2022-09-04T14:39:05.592317Z",
"structure_string": "K3 Re1 C4 N4 O2\n1.0\n6.989300 0.000000 0.000000\n-2.849285 6.809516 0.000000\n-1.630810 -3.657709 7.488609\nK Re C N O\n3 1 4 4 2\ndirect\n0.404014 0.745978 0.875846 K\n0.595986 0.254022 0.124154 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.639755 0.816296 0.135952 C\n0.915598 0.906379 0.322278 C\n0.084402 0.093621 0.677722 C\n0.360245 0.183704 0.864048 C\n0.882103 0.989159 0.771529 N\n0.440045 0.699028 0.207263 N\n0.117897 0.010841 0.228471 N\n0.559955 0.300972 0.792737 N\n0.012289 0.758405 0.011718 O\n0.987711 0.241595 0.988282 O\n",
"nsites": 14,
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"elements": [
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"Re",
"C",
"N",
"O"
],
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"density": 2.047983043387119,
"density_atomic": 0.03928049513783241,
"volume": 356.4109859327133,
"volume_molar": 15.331122326408424,
"formula_full": "K3 Re1 C4 N4 O2",
"formula_reduced": "K3ReC4(N2O)2",
"formula_anonymous": "AB2C3D4E4",
"energy": -74.55609908,
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"updated_at": "2021-11-28T01:34:29.856000Z",
"spacegroup": 2
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{
"id": "mp-1186166",
"created_at": "2022-09-04T14:39:36.478255Z",
"structure_string": "Na1 Gd1 Hg2\n1.0\n0.000000 3.706429 3.706429\n3.706429 0.000000 3.706429\n3.706429 3.706429 0.000000\nNa Gd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"Hg"
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"density": 9.480731353295655,
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"volume": 101.83499616275758,
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"formula_full": "Na1 Gd1 Hg2",
"formula_reduced": "NaGdHg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:26.079000Z",
"spacegroup": 225
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{
"id": "mp-561329",
"created_at": "2022-09-04T14:39:05.162583Z",
"structure_string": "Se8 S16 N16 Cl16\n1.0\n9.656676 0.000000 0.000000\n0.000000 10.757553 0.000000\n0.000000 3.554566 13.724153\nSe S N Cl\n8 16 16 16\ndirect\n0.810781 0.355349 0.549457 Se\n0.689219 0.355349 0.049457 Se\n0.189219 0.644651 0.450543 Se\n0.780839 0.956374 0.499214 Se\n0.719161 0.956374 0.999214 Se\n0.280839 0.043626 0.000786 Se\n0.219161 0.043626 0.500786 Se\n0.310781 0.644651 0.950543 Se\n0.368467 0.185485 0.327720 S\n0.868467 0.814515 0.172280 S\n0.927599 0.444960 0.141172 S\n0.718545 0.215201 0.689706 S\n0.630754 0.756802 0.081727 S\n0.281455 0.784799 0.310294 S\n0.369246 0.243198 0.918273 S\n0.572401 0.444960 0.641172 S\n0.869246 0.756802 0.581727 S\n0.781455 0.215201 0.189706 S\n0.072401 0.555040 0.858828 S\n0.631533 0.814515 0.672280 S\n0.218545 0.784799 0.810294 S\n0.427599 0.555040 0.358828 S\n0.131533 0.185485 0.827720 S\n0.130754 0.243198 0.418273 S\n0.145847 0.057511 0.911173 N\n0.247080 0.280403 0.334578 N\n0.682734 0.475405 0.555673 N\n0.854153 0.942489 0.088827 N\n0.182734 0.524595 0.944327 N\n0.252920 0.280403 0.834578 N\n0.596432 0.307422 0.709101 N\n0.354153 0.057511 0.411173 N\n0.817266 0.475405 0.055673 N\n0.645847 0.942489 0.588827 N\n0.903568 0.307422 0.209101 N\n0.317266 0.524595 0.444327 N\n0.096432 0.692578 0.790899 N\n0.403568 0.692578 0.290899 N\n0.747080 0.719597 0.165422 N\n0.752920 0.719597 0.665422 N\n0.041344 0.908857 0.402285 Cl\n0.541344 0.091143 0.097715 Cl\n0.958656 0.091143 0.597715 Cl\n0.839412 0.891911 0.877285 Cl\n0.176430 0.731695 0.068322 Cl\n0.458656 0.908857 0.902285 Cl\n0.160588 0.108089 0.122715 Cl\n0.676430 0.268305 0.431678 Cl\n0.007311 0.554933 0.361092 Cl\n0.339412 0.108089 0.622715 Cl\n0.660588 0.891911 0.377285 Cl\n0.492689 0.554933 0.861092 Cl\n0.507311 0.445067 0.138908 Cl\n0.992689 0.445067 0.638908 Cl\n0.323570 0.731695 0.568322 Cl\n0.823570 0.268305 0.931678 Cl\n",
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"formula_full": "Se8 S16 N16 Cl16",
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{
"id": "mp-20532",
"created_at": "2022-09-04T14:45:06.949616Z",
"structure_string": "Pr2 Sb4 Pd2\n1.0\n4.511309 0.000000 0.000000\n0.000000 4.511309 0.000000\n0.000000 0.000000 10.007532\nPr Sb Pd\n2 4 2\ndirect\n0.000000 0.500000 0.752839 Pr\n0.500000 0.000000 0.247161 Pr\n0.000000 0.500000 0.151807 Sb\n0.500000 0.000000 0.848193 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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"formula_full": "Pr2 Sb4 Pd2",
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{
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"structure_string": "Pr2 Sb2 Pd2\n1.0\n2.498375 -4.327312 0.000000\n2.498375 4.327312 0.000000\n0.000000 0.000000 7.064741\nPr Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.272507 Pr\n0.000000 0.000000 0.727493 Pr\n0.333333 0.666667 0.960463 Sb\n0.666667 0.333333 0.039537 Sb\n0.666667 0.333333 0.451325 Pd\n0.333333 0.666667 0.548675 Pd\n",
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{
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"elements": [
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],
"chemical_system": "Cl-Fe",
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"formula_full": "Fe24 Cl72",
"formula_reduced": "FeCl3",
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"updated_at": "2021-11-28T01:36:11.704000Z",
"spacegroup": 147
},
{
"id": "mp-754976",
"created_at": "2022-09-04T14:46:37.668238Z",
"structure_string": "Cs2 Be1 O2\n1.0\n-2.226775 2.226775 6.418291\n2.226775 -2.226775 6.418291\n2.226775 2.226775 -6.418291\nCs Be O\n2 1 2\ndirect\n0.346217 0.346217 0.000000 Cs\n0.653783 0.653783 0.000000 Cs\n0.000000 0.000000 0.000000 Be\n0.112433 0.112433 0.000000 O\n0.887567 0.887567 0.000000 O\n",
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"formula_full": "Cs2 Be1 O2",
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"updated_at": "2021-11-28T01:37:40.391000Z",
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},
{
"id": "mp-1102731",
"created_at": "2022-09-04T14:42:23.081831Z",
"structure_string": "Yb4 Cd8\n1.0\n2.972021 -5.147691 0.000000\n2.972021 5.147691 0.000000\n0.000000 0.000000 9.985095\nYb Cd\n4 8\ndirect\n0.333333 0.666667 0.441334 Yb\n0.666667 0.333333 0.558666 Yb\n0.666667 0.333333 0.941334 Yb\n0.333333 0.666667 0.058666 Yb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.829672 0.170328 0.250000 Cd\n0.829672 0.659344 0.250000 Cd\n0.340656 0.170328 0.250000 Cd\n0.170328 0.829672 0.750000 Cd\n0.170328 0.340656 0.750000 Cd\n0.659344 0.829672 0.750000 Cd\n",
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}