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{
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{
"id": "mp-1186484",
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{
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"volume": 291.4946476013731,
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"formula_full": "Cs2 Pd1 Cl6",
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"spacegroup": 225
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{
"id": "mp-27198",
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"structure_string": "Cd8 N16 O48\n1.0\n7.753993 0.000000 0.000000\n0.000000 7.761983 0.000000\n0.000000 0.000000 15.901289\nCd N O\n8 16 48\ndirect\n0.283342 0.981868 0.621649 Cd\n0.783342 0.018132 0.378351 Cd\n0.783342 0.518132 0.621649 Cd\n0.283342 0.481868 0.378351 Cd\n0.263206 0.476883 0.874853 Cd\n0.763206 0.523117 0.125147 Cd\n0.763206 0.023117 0.874853 Cd\n0.263206 0.976883 0.125147 Cd\n0.629230 0.341025 0.294013 N\n0.920408 0.673239 0.952894 N\n0.420408 0.326761 0.047106 N\n0.420408 0.826761 0.952894 N\n0.920408 0.173239 0.047106 N\n0.594598 0.362449 0.787129 N\n0.094598 0.637551 0.212871 N\n0.094598 0.137551 0.787129 N\n0.594598 0.862449 0.212871 N\n0.129230 0.658975 0.705987 N\n0.129230 0.158975 0.294013 N\n0.629230 0.841025 0.705987 N\n0.935581 0.668772 0.448028 N\n0.435581 0.331228 0.551972 N\n0.435581 0.831228 0.448028 N\n0.935581 0.168772 0.551972 N\n0.227628 0.654895 0.257917 O\n0.053717 0.674685 0.635647 O\n0.053717 0.174685 0.364353 O\n0.553717 0.825315 0.635647 O\n0.589329 0.463552 0.245284 O\n0.089329 0.536448 0.754716 O\n0.089329 0.036448 0.245284 O\n0.589329 0.963552 0.754716 O\n0.744080 0.733194 0.726847 O\n0.244080 0.266806 0.273153 O\n0.244080 0.766806 0.726847 O\n0.744080 0.233194 0.273153 O\n0.810783 0.191768 0.501696 O\n0.310783 0.808232 0.498304 O\n0.310783 0.308232 0.501696 O\n0.810783 0.691768 0.498304 O\n0.967580 0.279958 0.608082 O\n0.467580 0.720042 0.391918 O\n0.467580 0.220042 0.608082 O\n0.967580 0.779958 0.391918 O\n0.027400 0.034244 0.546060 O\n0.527400 0.965756 0.453940 O\n0.527400 0.465756 0.546060 O\n0.027400 0.534244 0.453940 O\n0.943427 0.781344 0.894185 O\n0.017034 0.042898 0.040698 O\n0.517034 0.957102 0.959302 O\n0.517034 0.457102 0.040698 O\n0.727628 0.845105 0.257917 O\n0.227628 0.154895 0.742083 O\n0.553717 0.325315 0.364353 O\n0.727628 0.345105 0.742083 O\n0.578910 0.775022 0.145693 O\n0.078910 0.224978 0.854307 O\n0.078910 0.724978 0.145693 O\n0.578910 0.275022 0.854307 O\n0.475903 0.966443 0.233448 O\n0.975903 0.033557 0.766552 O\n0.799242 0.696475 0.005343 O\n0.475903 0.466443 0.766552 O\n0.017034 0.542898 0.959302 O\n0.943427 0.281344 0.105815 O\n0.443427 0.718656 0.894185 O\n0.443427 0.218656 0.105815 O\n0.799242 0.196475 0.994657 O\n0.299242 0.803525 0.005343 O\n0.299242 0.303525 0.994657 O\n0.975903 0.533557 0.233448 O\n",
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"formula_full": "Cd8 N16 O48",
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"spacegroup": 29
},
{
"id": "mp-29898",
"created_at": "2022-09-04T14:46:58.894993Z",
"structure_string": "Tl4 Au8 S6\n1.0\n4.885077 0.000000 0.000000\n0.000000 7.673821 0.000000\n0.000000 0.000000 12.480519\nTl Au S\n4 8 6\ndirect\n0.746664 0.772748 0.500000 Tl\n0.746664 0.227252 0.500000 Tl\n0.253336 0.727252 0.000000 Tl\n0.253336 0.272748 0.000000 Tl\n0.000000 0.250000 0.750000 Au\n0.000000 0.750000 0.750000 Au\n0.000000 0.750000 0.250000 Au\n0.551578 0.000000 0.156073 Au\n0.448422 0.500000 0.343927 Au\n0.551578 0.000000 0.843927 Au\n0.000000 0.250000 0.250000 Au\n0.448422 0.500000 0.656073 Au\n0.181516 0.500000 0.500000 S\n0.751645 0.500000 0.197452 S\n0.751645 0.500000 0.802548 S\n0.248355 0.000000 0.697452 S\n0.818484 0.000000 0.000000 S\n0.248355 0.000000 0.302548 S\n",
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],
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"density": 9.1770706885314,
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"volume": 467.85979259598565,
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"formula_full": "Tl4 Au8 S6",
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"energy": -67.86009387,
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},
{
"id": "mp-1521637",
"created_at": "2022-09-04T14:46:58.900196Z",
"structure_string": "Ca2 Zr1 Fe1 O6\n1.0\n0.000000 -3.990763 -3.990763\n3.990763 -0.000000 -3.990763\n3.990763 -3.990763 0.000000\nCa Zr Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Fe\n0.758320 0.241680 0.241680 O\n0.241680 0.758320 0.758320 O\n0.758320 0.241680 0.758320 O\n0.241680 0.758320 0.241680 O\n0.758320 0.758320 0.241680 O\n0.241680 0.241680 0.758320 O\n",
"nsites": 10,
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],
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"volume": 127.11529415581423,
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"formula_full": "Ca2 Zr1 Fe1 O6",
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"spacegroup": 225
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{
"id": "mp-1097645",
"created_at": "2022-09-04T14:46:58.905098Z",
"structure_string": "Hf1 Sc1 Tl2\n1.0\n-5.706902 6.193346 8.774674\n5.706902 -6.193346 8.774674\n5.706902 6.193346 -8.774674\nHf Sc Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.251890 0.251890 Tl\n0.000000 0.748110 0.748110 Tl\n",
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{
"id": "mp-754442",
"created_at": "2022-09-04T14:46:58.906214Z",
"structure_string": "Li4 Cu2 Ni3 Sb3 O16\n1.0\n3.014581 5.261396 0.000000\n-3.014581 5.261396 0.000000\n0.000000 0.414549 9.660368\nLi Cu Ni Sb O\n4 2 3 3 16\ndirect\n0.670315 0.670315 0.114320 Li\n0.974068 0.974068 0.014062 Li\n0.986817 0.986817 0.496221 Li\n0.328591 0.328591 0.597589 Li\n0.674865 0.674865 0.504975 Cu\n0.351518 0.351518 0.025098 Cu\n0.829104 0.829104 0.784172 Ni\n0.174135 0.663055 0.286730 Ni\n0.663055 0.174135 0.286730 Ni\n0.335887 0.828884 0.785565 Sb\n0.828884 0.335887 0.785565 Sb\n0.173322 0.173322 0.286407 Sb\n0.331651 0.841383 0.400364 O\n0.512030 0.512030 0.664828 O\n0.659641 0.659641 0.899792 O\n0.001630 0.001630 0.681380 O\n0.005462 0.005462 0.194207 O\n0.841383 0.331651 0.400364 O\n0.509087 0.963249 0.659535 O\n0.963249 0.509087 0.659535 O\n0.152580 0.152580 0.897365 O\n0.836846 0.836846 0.392701 O\n0.043945 0.481328 0.154610 O\n0.481328 0.043945 0.154610 O\n0.331908 0.331908 0.394832 O\n0.168990 0.673908 0.901976 O\n0.485902 0.485902 0.166697 O\n0.673908 0.168990 0.901976 O\n",
"nsites": 28,
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"formula_full": "Li4 Cu2 Ni3 Sb3 O16",
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},
{
"id": "mp-1097147",
"created_at": "2022-09-04T14:46:58.909375Z",
"structure_string": "Mg1 Be2 Os1\n1.0\n-4.575315 5.050968 7.090159\n4.575315 -5.050968 7.090159\n4.575315 5.050968 -7.090159\nMg Be Os\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.272182 0.272181 Be\n0.000000 0.727819 0.727818 Be\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"density": 0.5892116781556286,
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"volume": 655.4077652270317,
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"formula_full": "Mg1 Be2 Os1",
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"updated_at": "2021-11-28T01:37:45.724000Z",
"spacegroup": 71
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{
"id": "mp-685317",
"created_at": "2022-09-04T14:46:58.911190Z",
"structure_string": "Ca10 Cu38 As20\n1.0\n10.375350 0.084170 38.272532\n4.151206 3.595807 22.398938\n0.010516 0.070526 30.615133\nCa Cu As\n10 38 20\ndirect\n0.998111 0.001880 0.001714 Ca\n0.201371 0.996447 0.000322 Ca\n0.400112 0.997135 0.002153 Ca\n0.600248 0.001596 0.997947 Ca\n0.799976 0.996969 0.001589 Ca\n0.999884 0.002870 0.497850 Ca\n0.198628 0.003559 0.499676 Ca\n0.401887 0.998129 0.498283 Ca\n0.600018 0.003038 0.498415 Ca\n0.799751 0.998407 0.502052 Ca\n0.142730 0.143743 0.071121 Cu\n0.026572 0.434487 0.218584 Cu\n0.355235 0.112930 0.077325 Cu\n0.223349 0.440177 0.218212 Cu\n0.141624 0.147355 0.569620 Cu\n0.541993 0.143983 0.071708 Cu\n0.176655 0.559822 0.281783 Cu\n0.023842 0.437356 0.719698 Cu\n0.424418 0.438049 0.218356 Cu\n0.340629 0.146823 0.572110 Cu\n0.044785 0.886996 0.422703 Cu\n0.742234 0.144333 0.071684 Cu\n0.373423 0.565523 0.281417 Cu\n0.225739 0.436799 0.717691 Cu\n0.546309 0.153824 0.557848 Cu\n0.257265 0.856260 0.428885 Cu\n0.929524 0.155835 0.077309 Cu\n0.174260 0.563219 0.782303 Cu\n0.574982 0.564813 0.280506 Cu\n0.424843 0.436476 0.719102 Cu\n0.825046 0.435188 0.219452 Cu\n0.059375 0.853169 0.927895 Cu\n0.742061 0.138876 0.574855 Cu\n0.470503 0.844154 0.422669 Cu\n0.376144 0.562656 0.780300 Cu\n0.625750 0.436159 0.718123 Cu\n0.258357 0.852671 0.930385 Cu\n0.945805 0.138486 0.571002 Cu\n0.657788 0.855624 0.428325 Cu\n0.575395 0.560817 0.782806 Cu\n0.975587 0.561951 0.281644 Cu\n0.824598 0.439142 0.717227 Cu\n0.454171 0.861573 0.928984 Cu\n0.858009 0.856011 0.428295 Cu\n0.774250 0.563810 0.781869 Cu\n0.657939 0.861131 0.925141 Cu\n0.975146 0.563543 0.780896 Cu\n0.853692 0.846168 0.942161 Cu\n0.088907 0.261386 0.130352 As\n0.299379 0.251585 0.125746 As\n0.098576 0.252264 0.626886 As\n0.509937 0.225065 0.131192 As\n0.100623 0.748417 0.374251 As\n0.300050 0.251714 0.625626 As\n0.699912 0.250598 0.126399 As\n0.311092 0.738617 0.369648 As\n0.500007 0.253225 0.623831 As\n0.899651 0.249895 0.126540 As\n0.099946 0.748284 0.874382 As\n0.500351 0.750107 0.373457 As\n0.703766 0.259675 0.612813 As\n0.301426 0.747738 0.873110 As\n0.700086 0.749404 0.373604 As\n0.899106 0.253499 0.625425 As\n0.500888 0.746513 0.874574 As\n0.890061 0.774943 0.368807 As\n0.696231 0.740324 0.887192 As\n0.899993 0.746777 0.876169 As\n",
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"volume": 1124.8723346930924,
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"formula_full": "Ca10 Cu38 As20",
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},
{
"id": "mp-1224016",
"created_at": "2022-09-04T14:46:58.914368Z",
"structure_string": "Hg1 Pt3\n1.0\n-2.074593 -1.462627 1.462627\n-2.074593 1.462627 -1.462627\n0.000000 -5.590129 -5.590129\nHg Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.263602 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.736398 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 19.232512267605365,
"density_atomic": 0.05895378260972131,
"volume": 67.84975998029364,
"volume_molar": 10.215020128338578,
"formula_full": "Hg1 Pt3",
"formula_reduced": "HgPt3",
"formula_anonymous": "AB3",
"energy": -18.22774465,
"energy_per_atom": -4.5569361625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.22774465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.693000Z",
"spacegroup": 123
},
{
"id": "mp-541094",
"created_at": "2022-09-04T14:46:58.917559Z",
"structure_string": "Ta4 Hg6 S2 O8 F20\n1.0\n0.000000 8.002926 9.352414\n4.749637 0.000000 9.352414\n4.749637 8.002926 0.000000\nTa Hg S O F\n4 6 2 8 20\ndirect\n0.012781 0.873260 0.609678 Ta\n0.504281 0.609678 0.873260 Ta\n0.640322 0.745719 0.237219 Ta\n0.376740 0.237219 0.745719 Ta\n0.997781 0.502219 0.502219 Hg\n0.747781 0.252219 0.252219 Hg\n0.020506 0.678076 0.248511 Hg\n0.052906 0.248511 0.678076 Hg\n0.001489 0.197094 0.229494 Hg\n0.571924 0.229494 0.197094 Hg\n0.146187 0.853813 0.853813 S\n0.396187 0.103813 0.103813 S\n0.146408 0.782367 0.730181 O\n0.341045 0.730181 0.782367 O\n0.519819 0.908955 0.103592 O\n0.467633 0.103592 0.908955 O\n0.044445 0.848215 0.037624 O\n0.069716 0.037624 0.848215 O\n0.212376 0.180284 0.205555 O\n0.401785 0.205555 0.180284 O\n0.896134 0.968200 0.490728 F\n0.644938 0.490728 0.968200 F\n0.759272 0.605062 0.353866 F\n0.281800 0.353866 0.605062 F\n0.228121 0.661619 0.422877 F\n0.687383 0.422877 0.661619 F\n0.827123 0.562617 0.021879 F\n0.588381 0.021879 0.562617 F\n0.807236 0.068167 0.819399 F\n0.305199 0.819399 0.068167 F\n0.430601 0.944801 0.442764 F\n0.181833 0.442764 0.944801 F\n0.932826 0.750452 0.720173 F\n0.596550 0.720173 0.750452 F\n0.529827 0.653450 0.317174 F\n0.499548 0.317174 0.653450 F\n0.087081 0.003121 0.499522 F\n0.410276 0.499522 0.003121 F\n0.750478 0.839724 0.162919 F\n0.246879 0.162919 0.839724 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ta",
"Hg",
"S",
"O",
"F"
],
"chemical_system": "F-Hg-O-S-Ta",
"density": 5.837491082153575,
"density_atomic": 0.05625965337170488,
"volume": 710.9890943643375,
"volume_molar": 10.704191012717407,
"formula_full": "Ta4 Hg6 S2 O8 F20",
"formula_reduced": "Ta2Hg3S(O2F5)2",
"formula_anonymous": "AB2C3D4E10",
"energy": -241.52429726000005,
"energy_per_atom": -6.038107431500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.78829726,
"band_gap": 2.4645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0108775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.620000Z",
"spacegroup": 43
},
{
"id": "mp-1188272",
"created_at": "2022-09-04T14:46:58.918578Z",
"structure_string": "Sr10 Pb6 F2\n1.0\n-4.391252 4.391252 8.065021\n4.391252 -4.391252 8.065021\n4.391252 4.391252 -8.065021\nSr Pb F\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.507714 0.007714 0.819162 Sr\n0.188552 0.688552 0.180838 Sr\n0.007714 0.188552 0.500000 Sr\n0.688552 0.507714 0.500000 Sr\n0.492286 0.992286 0.180838 Sr\n0.811448 0.311448 0.819162 Sr\n0.992286 0.811448 0.500000 Sr\n0.311448 0.492286 0.500000 Sr\n0.250000 0.250000 0.000000 Pb\n0.750000 0.750000 0.000000 Pb\n0.872756 0.372756 0.245512 Pb\n0.127244 0.627244 0.754489 Pb\n0.372756 0.127244 0.500000 Pb\n0.627244 0.872756 0.500000 Pb\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Pb",
"F"
],
"chemical_system": "F-Pb-Sr",
"density": 5.758865212457543,
"density_atomic": 0.0289354532766072,
"volume": 622.0742363331857,
"volume_molar": 20.812325635377505,
"formula_full": "Sr10 Pb6 F2",
"formula_reduced": "Sr5Pb3F",
"formula_anonymous": "AB3C5",
"energy": -63.92179087999999,
"energy_per_atom": -3.551210604444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.99779088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1275387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.781000Z",
"spacegroup": 140
}
]
}