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"results": [
{
"id": "mp-1245331",
"created_at": "2022-09-04T14:47:39.073353Z",
"structure_string": "Ti4 Pb28 N24\n1.0\n12.843257 0.000000 0.000000\n0.000000 7.331285 0.000000\n0.000000 0.000000 12.968643\nTi Pb N\n4 28 24\ndirect\n0.000000 0.835268 0.750000 Ti\n0.500000 0.664732 0.250000 Ti\n0.000000 0.164732 0.250000 Ti\n0.500000 0.335268 0.750000 Ti\n0.005011 0.768636 0.025411 Pb\n0.494989 0.731364 0.525411 Pb\n0.505011 0.731364 0.974589 Pb\n0.994989 0.768636 0.474589 Pb\n0.994989 0.231364 0.974589 Pb\n0.505011 0.268636 0.474589 Pb\n0.494989 0.268636 0.025411 Pb\n0.005011 0.231364 0.525411 Pb\n0.208478 0.822345 0.625140 Pb\n0.291523 0.677655 0.125140 Pb\n0.708477 0.677655 0.374860 Pb\n0.791523 0.822345 0.874860 Pb\n0.791523 0.177655 0.374860 Pb\n0.708477 0.322345 0.874860 Pb\n0.291523 0.322345 0.625140 Pb\n0.208478 0.177655 0.125140 Pb\n0.258045 0.527710 0.863535 Pb\n0.241955 0.972290 0.363535 Pb\n0.758045 0.972290 0.136465 Pb\n0.741955 0.527710 0.636465 Pb\n0.741955 0.472290 0.136465 Pb\n0.758045 0.027710 0.636465 Pb\n0.241955 0.027710 0.863535 Pb\n0.258045 0.472290 0.363535 Pb\n0.000000 0.431464 0.750000 Pb\n0.500000 0.068536 0.250000 Pb\n0.000000 0.568536 0.250000 Pb\n0.500000 0.931464 0.750000 Pb\n0.113329 0.667215 0.771348 N\n0.386671 0.832785 0.271348 N\n0.613329 0.832785 0.228652 N\n0.886671 0.667215 0.728652 N\n0.886671 0.332785 0.228652 N\n0.613329 0.167215 0.728652 N\n0.386671 0.167215 0.771348 N\n0.113329 0.332785 0.271348 N\n0.174973 0.712473 0.461938 N\n0.325027 0.787527 0.961938 N\n0.674973 0.787527 0.538062 N\n0.825027 0.712473 0.038062 N\n0.825027 0.287527 0.538062 N\n0.674973 0.212473 0.038062 N\n0.325027 0.212473 0.461938 N\n0.174973 0.287527 0.961938 N\n0.463599 0.455339 0.619210 N\n0.036401 0.044661 0.119210 N\n0.963599 0.044661 0.380790 N\n0.536401 0.455339 0.880790 N\n0.536401 0.544661 0.380790 N\n0.963599 0.955339 0.880790 N\n0.036401 0.955339 0.619210 N\n0.463599 0.544661 0.119210 N\n",
"nsites": 56,
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"elements": [
"Ti",
"Pb",
"N"
],
"chemical_system": "N-Pb-Ti",
"density": 8.606965892723002,
"density_atomic": 0.04586043986690625,
"volume": 1221.0960069838022,
"volume_molar": 13.131450063447144,
"formula_full": "Ti4 Pb28 N24",
"formula_reduced": "TiPb7N6",
"formula_anonymous": "AB6C7",
"energy": -329.60840627,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.745000Z",
"spacegroup": 60
},
{
"id": "mp-1208187",
"created_at": "2022-09-04T14:47:39.394222Z",
"structure_string": "Zn1 Sn3 F6\n1.0\n11.886832 0.000000 0.000000\n5.708255 10.875662 0.000000\n1.966927 0.834988 19.229041\nZn Sn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.605380 0.400616 0.915303 F\n0.394620 0.599384 0.084697 F\n0.003816 0.920088 0.598389 F\n0.996184 0.079912 0.401611 F\n0.917826 0.688291 0.004478 F\n0.082174 0.311709 0.995522 F\n",
"nsites": 10,
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"elements": [
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"Sn",
"F"
],
"chemical_system": "F-Sn-Zn",
"density": 0.35772803677312953,
"density_atomic": 0.004022726884377145,
"volume": 2485.875946198704,
"volume_molar": 149.7029485990678,
"formula_full": "Zn1 Sn3 F6",
"formula_reduced": "ZnSn3F6",
"formula_anonymous": "AB3C6",
"energy": -38.9901644,
"energy_per_atom": -3.8990164399999996,
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"energy_uncorrected": -36.2181644,
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"total_magnetization": 1.61e-05,
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"updated_at": "2021-11-28T01:38:12.123000Z",
"spacegroup": 2
},
{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 0.294023 0.266045 B\n0.606226 0.372271 0.900250 B\n0.027979 0.127729 0.233955 B\n0.472021 0.205977 0.599750 B\n0.294023 0.266045 0.893774 B\n0.372271 0.900250 0.606226 B\n0.127729 0.233955 0.027979 B\n0.205977 0.599750 0.472021 B\n0.733955 0.106226 0.705977 B\n0.099750 0.393774 0.627729 B\n0.766045 0.972021 0.872271 B\n0.400250 0.527979 0.794023 B\n0.106226 0.705977 0.733955 B\n0.393774 0.627729 0.099750 B\n0.972021 0.872271 0.766045 B\n0.527979 0.794023 0.400250 B\n0.705977 0.733955 0.106226 B\n0.627729 0.099750 0.393774 B\n0.872271 0.766045 0.972021 B\n0.794023 0.400250 0.527979 B\n0.549036 0.145375 0.938563 H\n0.293188 0.354625 0.403661 H\n0.950964 0.389526 0.096339 H\n0.206812 0.110474 0.561437 H\n0.145375 0.938563 0.549036 H\n0.354625 0.403661 0.293188 H\n0.389526 0.096339 0.950964 H\n0.110474 0.561437 0.206812 H\n0.938563 0.549036 0.145375 H\n0.403661 0.293188 0.354625 H\n0.096339 0.950964 0.389526 H\n0.561437 0.206812 0.110474 H\n0.450964 0.854625 0.061437 H\n0.706812 0.645375 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H\n0.514501 0.838150 0.818447 H\n0.609852 0.114922 0.853331 H\n0.238409 0.385078 0.494930 H\n0.890148 0.243479 0.005070 H\n0.261591 0.256521 0.646669 H\n0.114922 0.853331 0.609852 H\n0.385078 0.494930 0.238409 H\n0.243479 0.005070 0.890148 H\n0.256521 0.646669 0.261591 H\n0.853331 0.609852 0.114922 H\n0.494930 0.238409 0.385078 H\n0.005070 0.890148 0.243479 H\n0.646669 0.261591 0.256521 H\n0.390148 0.885078 0.146669 H\n0.761591 0.614922 0.505070 H\n0.109852 0.756521 0.994930 H\n0.738409 0.743479 0.353331 H\n0.885078 0.146669 0.390148 H\n0.614922 0.505070 0.761591 H\n0.756521 0.994930 0.109852 H\n0.743479 0.353331 0.738409 H\n0.146669 0.390148 0.885078 H\n0.505070 0.761591 0.614922 H\n0.994930 0.109852 0.756521 H\n0.353331 0.738409 0.743479 H\n0.584932 0.028306 0.918204 H\n0.389897 0.471694 0.556626 H\n0.915068 0.333272 0.943374 H\n0.110103 0.166728 0.581796 H\n0.028306 0.918204 0.584932 H\n0.471694 0.556626 0.389897 H\n0.333272 0.943374 0.915068 H\n0.166728 0.581796 0.110103 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"nsites": 272,
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"elements": [
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"B",
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],
"chemical_system": "B-Cd-H-K",
"density": 1.7466521381318991,
"density_atomic": 0.0912151362252811,
"volume": 2981.961232050572,
"volume_molar": 6.602128779511607,
"formula_full": "K16 Cd16 B48 H192",
"formula_reduced": "KCd(BH4)3",
"formula_anonymous": "ABC3D12",
"energy": -1073.06811168,
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"updated_at": "2021-11-28T01:38:20.612000Z",
"spacegroup": 206
},
{
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"formula_full": "Mg2 Cd2 Te4",
"formula_reduced": "MgCdTe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:29.854000Z",
"spacegroup": 122
},
{
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"formula_full": "Ba2 Ce1 Zr1 O6",
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{
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"density": 3.200370892556848,
"density_atomic": 0.03922276950176553,
"volume": 229.45855466924343,
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"formula_full": "K2 Os1 Cl4 O2",
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}