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{
"id": "mp-570014",
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"structure_string": "Yb1 Sb1 Pt1\n1.0\n0.000000 3.315358 3.315358\n3.315358 0.000000 3.315358\n3.315358 3.315358 0.000000\nYb Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
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{
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"created_at": "2022-09-04T14:42:13.276847Z",
"structure_string": "Ga4 Se4\n1.0\n1.908801 -3.306139 0.000000\n1.908801 3.306139 0.000000\n0.000000 0.000000 17.750455\nGa Se\n4 4\ndirect\n0.333333 0.666667 0.180413 Ga\n0.666667 0.333333 0.680413 Ga\n0.666667 0.333333 0.819587 Ga\n0.333333 0.666667 0.319587 Ga\n0.333333 0.666667 0.614298 Se\n0.666667 0.333333 0.114298 Se\n0.666667 0.333333 0.385702 Se\n0.333333 0.666667 0.885702 Se\n",
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},
{
"id": "mp-1069824",
"created_at": "2022-09-04T14:42:13.490339Z",
"structure_string": "Ca2 Cd1 Pt2\n1.0\n-2.252100 2.945472 4.312117\n2.252100 -2.945472 4.312117\n2.252100 2.945472 -4.312117\nCa Cd Pt\n2 1 2\ndirect\n0.299352 0.799352 0.500000 Ca\n0.700648 0.200648 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.726715 0.500000 0.226715 Pt\n0.273285 0.500000 0.773285 Pt\n",
"nsites": 5,
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"elements": [
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"formula_full": "Ca2 Cd1 Pt2",
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"updated_at": "2021-11-28T01:35:38.255000Z",
"spacegroup": 71
},
{
"id": "mp-542789",
"created_at": "2022-09-04T14:42:13.303738Z",
"structure_string": "Li14 Cr2 N8 O1\n1.0\n2.906492 -5.034192 0.000000\n2.906492 5.034192 0.000000\n0.000000 0.000000 8.226290\nLi Cr N O\n14 2 8 1\ndirect\n0.927961 0.303669 0.090271 Li\n0.696331 0.624292 0.090271 Li\n0.375708 0.072039 0.090271 Li\n0.072039 0.696331 0.909729 Li\n0.303669 0.375708 0.909729 Li\n0.624292 0.927961 0.909729 Li\n0.352337 0.312603 0.413885 Li\n0.687397 0.039734 0.413885 Li\n0.960266 0.647663 0.413885 Li\n0.647663 0.687397 0.586115 Li\n0.312603 0.960266 0.586115 Li\n0.039734 0.352337 0.586115 Li\n0.000000 0.000000 0.256760 Li\n0.000000 0.000000 0.743240 Li\n0.666667 0.333333 0.760876 Cr\n0.333333 0.666667 0.239124 Cr\n0.938835 0.306807 0.831345 N\n0.666667 0.333333 0.547830 N\n0.061165 0.693193 0.168655 N\n0.306807 0.367972 0.168655 N\n0.632028 0.938835 0.168655 N\n0.367972 0.061165 0.831345 N\n0.693193 0.632028 0.831345 N\n0.333333 0.666667 0.452170 N\n0.000000 0.000000 0.500000 O\n",
"nsites": 25,
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"elements": [
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"N",
"O"
],
"chemical_system": "Cr-Li-N-O",
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"formula_full": "Li14 Cr2 N8 O1",
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"formula_anonymous": "AB2C8D14",
"energy": -137.53362915,
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},
{
"id": "mp-729974",
"created_at": "2022-09-04T14:42:13.306671Z",
"structure_string": "P3 Pb2 O10\n1.0\n7.491379 2.852691 0.000000\n-7.491379 2.852691 0.000000\n0.000000 0.759571 4.951475\nP Pb O\n3 2 10\ndirect\n0.574154 0.574154 0.763301 P\n0.608882 0.287195 0.477008 P\n0.287195 0.608882 0.477008 P\n0.177489 0.882474 0.018559 Pb\n0.882474 0.177489 0.018559 Pb\n0.343554 0.114456 0.402945 O\n0.114456 0.343554 0.402945 O\n0.317635 0.317635 0.893035 O\n0.769373 0.769373 0.938428 O\n0.399614 0.813979 0.244951 O\n0.813979 0.399614 0.244951 O\n0.593602 0.156268 0.732155 O\n0.156268 0.593602 0.732155 O\n0.713186 0.545006 0.562189 O\n0.545006 0.713186 0.562189 O\n",
"nsites": 15,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 5.235993312593098,
"density_atomic": 0.07087779064696353,
"volume": 211.63187880268123,
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"formula_full": "P3 Pb2 O10",
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"formula_anonymous": "A2B3C10",
"energy": -108.25118555,
"energy_per_atom": -7.216745703333333,
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"updated_at": "2021-11-28T01:35:36.246000Z",
"spacegroup": 8
},
{
"id": "mp-1104144",
"created_at": "2022-09-04T14:42:13.309119Z",
"structure_string": "Li4 Sm4 Ge6\n1.0\n2.198123 -9.298287 0.000000\n2.198123 9.298287 0.000000\n0.000000 0.000000 6.924205\nLi Sm Ge\n4 4 6\ndirect\n0.808758 0.191242 0.436910 Li\n0.191242 0.808758 0.563090 Li\n0.808758 0.191242 0.063090 Li\n0.191242 0.808758 0.936910 Li\n0.552137 0.447863 0.750000 Sm\n0.447863 0.552137 0.250000 Sm\n0.343089 0.656911 0.750000 Sm\n0.656911 0.343089 0.250000 Sm\n0.937716 0.062284 0.932933 Ge\n0.062284 0.937716 0.067067 Ge\n0.937716 0.062284 0.567067 Ge\n0.062284 0.937716 0.432933 Ge\n0.720358 0.279642 0.750000 Ge\n0.279642 0.720358 0.250000 Ge\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.248298906789923,
"density_atomic": 0.049462172226072465,
"volume": 283.0445847790795,
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"formula_full": "Li4 Sm4 Ge6",
"formula_reduced": "Li2Sm2Ge3",
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"energy": -64.05103623,
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"spacegroup": 63
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{
"id": "mp-21932",
"created_at": "2022-09-04T14:42:13.319099Z",
"structure_string": "Na12 Li12 Co8 F48\n1.0\n-6.259687 6.259687 6.259687\n6.259687 -6.259687 6.259687\n6.259687 6.259687 -6.259687\nNa Li Co F\n12 12 8 48\ndirect\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.375000 0.250000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.750000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.422367 0.825459 0.808693 F\n0.403092 0.825459 0.516767 F\n0.077633 0.691307 0.674541 F\n0.096908 0.613675 0.422367 F\n0.516767 0.403092 0.825459 F\n0.077633 0.886325 0.403092 F\n0.983233 0.674541 0.096908 F\n0.825459 0.808693 0.422367 F\n0.691307 0.674541 0.077633 F\n0.808693 0.886325 0.983233 F\n0.983233 0.808693 0.886325 F\n0.825459 0.516767 0.403092 F\n0.691307 0.516767 0.613675 F\n0.613675 0.422367 0.096908 F\n0.613675 0.691307 0.516767 F\n0.674541 0.077633 0.691307 F\n0.516767 0.613675 0.691307 F\n0.422367 0.096908 0.613675 F\n0.096908 0.983233 0.674541 F\n0.886325 0.403092 0.077633 F\n0.113675 0.016767 0.191307 F\n0.596908 0.922367 0.113675 F\n0.191307 0.577633 0.174541 F\n0.174541 0.191307 0.577633 F\n0.325459 0.903092 0.016767 F\n0.016767 0.325459 0.903092 F\n0.922367 0.113675 0.596908 F\n0.483233 0.596908 0.174541 F\n0.903092 0.386325 0.577633 F\n0.922367 0.308693 0.325459 F\n0.596908 0.174541 0.483233 F\n0.577633 0.903092 0.386325 F\n0.308693 0.325459 0.922367 F\n0.191307 0.113675 0.016767 F\n0.016767 0.191307 0.113675 F\n0.174541 0.483233 0.596908 F\n0.308693 0.483233 0.386325 F\n0.386325 0.577633 0.903092 F\n0.386325 0.308693 0.483233 F\n0.325459 0.922367 0.308693 F\n0.483233 0.386325 0.308693 F\n0.903092 0.016767 0.325459 F\n0.113675 0.596908 0.922367 F\n0.577633 0.174541 0.191307 F\n0.886325 0.983233 0.808693 F\n0.403092 0.077633 0.886325 F\n0.808693 0.422367 0.825459 F\n0.674541 0.096908 0.983233 F\n",
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"density_atomic": 0.08154026937265596,
"volume": 981.1103227337084,
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"formula_full": "Na12 Li12 Co8 F48",
"formula_reduced": "Na3Li3Co2F12",
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"energy": -409.39799048,
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{
"id": "mp-29416",
"created_at": "2022-09-04T14:42:13.754530Z",
"structure_string": "Pr20 C8 Br36\n1.0\n19.469115 0.000000 0.000000\n0.000000 10.361390 0.000000\n0.000000 6.884425 10.081202\nPr C Br\n20 8 36\ndirect\n0.416176 0.177402 0.519766 Pr\n0.916176 0.822598 0.980234 Pr\n0.583824 0.822598 0.480234 Pr\n0.083824 0.177402 0.019766 Pr\n0.232653 0.163405 0.407727 Pr\n0.732653 0.836595 0.092273 Pr\n0.767347 0.836595 0.592273 Pr\n0.267347 0.163405 0.907727 Pr\n0.277011 0.594307 0.273042 Pr\n0.777011 0.405693 0.226958 Pr\n0.722989 0.405693 0.726958 Pr\n0.222989 0.594307 0.773042 Pr\n0.474103 0.610785 0.264704 Pr\n0.974103 0.389215 0.235296 Pr\n0.525897 0.389215 0.735296 Pr\n0.025897 0.610785 0.764704 Pr\n0.382240 0.382912 0.139663 Pr\n0.882240 0.617088 0.360337 Pr\n0.617760 0.617088 0.860337 Pr\n0.117760 0.382912 0.639663 Pr\n0.382314 0.437380 0.316916 C\n0.882314 0.562620 0.183084 C\n0.617686 0.562620 0.683084 C\n0.117686 0.437380 0.816916 C\n0.325544 0.331964 0.349494 C\n0.825544 0.668036 0.150506 C\n0.674456 0.668036 0.650506 C\n0.174456 0.331964 0.849494 C\n0.469336 0.105672 0.331010 Br\n0.969336 0.894328 0.168990 Br\n0.530664 0.894328 0.668990 Br\n0.030664 0.105672 0.831010 Br\n0.027288 0.668190 0.499594 Br\n0.527288 0.331810 0.000406 Br\n0.972712 0.331810 0.500406 Br\n0.472712 0.668190 0.999594 Br\n0.549421 0.345784 0.498728 Br\n0.049421 0.654216 0.001272 Br\n0.450579 0.654216 0.501272 Br\n0.950579 0.345784 0.998728 Br\n0.372105 0.866300 0.154461 Br\n0.872105 0.133700 0.345539 Br\n0.627895 0.133700 0.845539 Br\n0.127895 0.866300 0.654461 Br\n0.410847 0.141270 0.780396 Br\n0.910847 0.858730 0.719604 Br\n0.589153 0.858730 0.219604 Br\n0.089153 0.141270 0.280396 Br\n0.139938 0.432761 0.350158 Br\n0.639938 0.567239 0.149842 Br\n0.860062 0.567239 0.649842 Br\n0.360062 0.432761 0.850158 Br\n0.177517 0.898501 0.098363 Br\n0.677517 0.101499 0.401637 Br\n0.822483 0.101499 0.901637 Br\n0.322483 0.898501 0.598363 Br\n0.226724 0.153417 0.677610 Br\n0.726724 0.846583 0.822390 Br\n0.773276 0.846583 0.322390 Br\n0.273276 0.153417 0.177610 Br\n0.234995 0.623860 0.505985 Br\n0.734995 0.376140 0.994015 Br\n0.765005 0.376140 0.494015 Br\n0.265005 0.623860 0.005985 Br\n",
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"formula_full": "Pr20 C8 Br36",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:42:13.783029Z",
"structure_string": "Yb3 Sn3 Rh3\n1.0\n3.653143 -6.327429 0.000000\n3.653143 6.327429 0.000000\n0.000000 0.000000 4.137647\nYb Sn Rh\n3 3 3\ndirect\n0.000000 0.409268 0.000000 Yb\n0.590732 0.590732 0.000000 Yb\n0.409268 0.000000 0.000000 Yb\n0.257742 0.257742 0.500000 Sn\n0.000000 0.742258 0.500000 Sn\n0.742258 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Rh\n0.333333 0.666667 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Yb3 Sn3 Rh3",
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{
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