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{
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{
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{
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"structure_string": "Na2 Cd4 Ge6 O18\n1.0\n8.141995 0.000000 0.000000\n-1.581344 7.017653 0.000000\n-0.500594 -0.140785 7.238674\nNa Cd Ge O\n2 4 6 18\ndirect\n0.561456 0.261942 0.352479 Na\n0.438544 0.738058 0.647521 Na\n0.852997 0.589278 0.141354 Cd\n0.147003 0.410722 0.858646 Cd\n0.851596 0.089507 0.133036 Cd\n0.148404 0.910493 0.866964 Cd\n0.790367 0.591695 0.652817 Ge\n0.209633 0.408305 0.347183 Ge\n0.793148 0.052858 0.648364 Ge\n0.206852 0.947142 0.351636 Ge\n0.540545 0.261338 0.858288 Ge\n0.459455 0.738662 0.141712 Ge\n0.941296 0.611178 0.839621 O\n0.058704 0.388822 0.160379 O\n0.950576 0.108231 0.830744 O\n0.049424 0.891769 0.169256 O\n0.584727 0.470661 0.718737 O\n0.415273 0.529339 0.281263 O\n0.589419 0.079844 0.709761 O\n0.410581 0.920156 0.290239 O\n0.673936 0.794934 0.103840 O\n0.326064 0.205066 0.896160 O\n0.675577 0.292140 0.060701 O\n0.324423 0.707860 0.939299 O\n0.814220 0.486479 0.437593 O\n0.185780 0.513521 0.562407 O\n0.843301 0.173783 0.440980 O\n0.156699 0.826217 0.559020 O\n0.733753 0.808003 0.583046 O\n0.266247 0.191997 0.416954 O\n",
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{
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"structure_string": "Cs4 Nd2 N10 O34\n1.0\n4.686147 5.959186 0.000000\n-4.686147 5.959186 0.000000\n0.000000 4.448294 16.734531\nCs Nd N O\n4 2 10 34\ndirect\n0.735060 0.660237 0.579736 Cs\n0.339763 0.264940 0.920264 Cs\n0.264940 0.339763 0.420264 Cs\n0.660237 0.735060 0.079736 Cs\n0.060044 0.939956 0.750000 Nd\n0.939956 0.060044 0.250000 Nd\n0.381614 0.618386 0.750000 N\n0.618386 0.381614 0.250000 N\n0.712222 0.735089 0.846718 N\n0.264911 0.287778 0.653282 N\n0.287778 0.264911 0.153282 N\n0.735089 0.712222 0.346718 N\n0.159619 0.836858 0.939842 N\n0.163142 0.840381 0.560158 N\n0.840381 0.163142 0.060158 N\n0.836858 0.159619 0.439842 N\n0.513767 0.486233 0.750000 O\n0.486233 0.513767 0.250000 O\n0.217544 0.598033 0.781831 O\n0.401967 0.782456 0.718169 O\n0.782456 0.401967 0.218169 O\n0.598033 0.217544 0.281831 O\n0.625494 0.624550 0.888029 O\n0.375450 0.374506 0.611971 O\n0.374506 0.375450 0.111971 O\n0.624550 0.625494 0.388029 O\n0.830609 0.720075 0.786406 O\n0.279925 0.169391 0.713594 O\n0.169391 0.279925 0.213594 O\n0.720075 0.830609 0.286406 O\n0.672671 0.912682 0.875308 O\n0.087318 0.327329 0.624692 O\n0.327329 0.087318 0.124692 O\n0.912682 0.672671 0.375308 O\n0.068229 0.713952 0.947776 O\n0.286048 0.931771 0.552224 O\n0.931771 0.286048 0.052224 O\n0.713952 0.068229 0.447776 O\n0.230991 0.860756 0.994903 O\n0.139244 0.769009 0.505097 O\n0.769009 0.139244 0.005097 O\n0.860756 0.230991 0.494903 O\n0.181991 0.945099 0.871064 O\n0.054901 0.818009 0.628936 O\n0.818009 0.054901 0.128936 O\n0.945099 0.181991 0.371064 O\n0.772329 0.034493 0.826015 O\n0.965507 0.227671 0.673985 O\n0.227671 0.965507 0.173985 O\n0.034493 0.772329 0.326015 O\n",
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"formula_full": "Cs4 Nd2 N10 O34",
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{
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"structure_string": "Zn10 B6 Ir14\n1.0\n2.822775 0.000000 0.000000\n0.000000 11.465643 0.000000\n0.000000 0.000000 12.243201\nZn B Ir\n10 6 14\ndirect\n0.500000 0.936810 0.157263 Zn\n0.500000 0.563190 0.157263 Zn\n0.500000 0.365693 0.639270 Zn\n0.500000 0.134307 0.639270 Zn\n0.500000 0.063190 0.842737 Zn\n0.500000 0.436810 0.842737 Zn\n0.500000 0.750000 0.034266 Zn\n0.500000 0.865693 0.360730 Zn\n0.500000 0.634307 0.360730 Zn\n0.500000 0.250000 0.965734 Zn\n0.500000 0.880810 0.588878 B\n0.500000 0.380810 0.411122 B\n0.500000 0.250000 0.226297 B\n0.500000 0.119190 0.411122 B\n0.500000 0.619190 0.588878 B\n0.500000 0.750000 0.773703 B\n0.000000 0.593491 0.942462 Ir\n0.000000 0.886818 0.724240 Ir\n0.000000 0.906509 0.942462 Ir\n0.000000 0.250000 0.475416 Ir\n0.000000 0.250000 0.784363 Ir\n0.000000 0.406509 0.057538 Ir\n0.000000 0.613182 0.724240 Ir\n0.000000 0.113182 0.275760 Ir\n0.000000 0.386818 0.275760 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.750000 0.524584 Ir\n0.000000 0.750000 0.215637 Ir\n0.000000 0.093491 0.057538 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "Rb2 Ni2 C4 N4 Cl2\n1.0\n-3.538588 3.538588 5.762975\n3.538588 -3.538588 5.762975\n3.538588 3.538588 -5.762975\nRb Ni C N Cl\n2 2 4 4 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.183046 0.183046 0.366091 C\n0.816954 0.816954 0.633909 C\n0.183046 0.816954 0.000000 C\n0.816954 0.183046 0.000000 C\n0.699767 0.699767 0.399534 N\n0.300233 0.300233 0.600466 N\n0.699767 0.300233 0.000000 N\n0.300233 0.699767 0.000000 N\n0.719502 0.719502 0.000000 Cl\n0.280498 0.280498 0.000000 Cl\n",
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{
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"structure_string": "Eu2 Mg2 H8\n1.0\n1.939626 -6.566629 0.000000\n1.939626 6.566629 0.000000\n0.000000 0.000000 5.568230\nEu Mg H\n2 2 8\ndirect\n0.151885 0.848115 0.255965 Eu\n0.848115 0.151885 0.755965 Eu\n0.414309 0.585691 0.304256 Mg\n0.585691 0.414309 0.804256 Mg\n0.330349 0.669651 0.024888 H\n0.669651 0.330349 0.524888 H\n0.295831 0.704169 0.510033 H\n0.704169 0.295831 0.010033 H\n0.072826 0.927174 0.847349 H\n0.927174 0.072826 0.347349 H\n0.544065 0.455935 0.156509 H\n0.455935 0.544065 0.656509 H\n",
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{
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{
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"created_at": "2022-09-04T14:41:45.498180Z",
"structure_string": "U8 P4 Cl44 O4\n1.0\n8.517192 0.000000 0.000000\n0.000000 8.615967 0.000000\n0.000000 0.000000 23.596550\nU P Cl O\n8 4 44 4\ndirect\n0.250000 0.220462 0.147285 U\n0.250000 0.720462 0.352715 U\n0.750000 0.779538 0.852715 U\n0.750000 0.279538 0.647285 U\n0.250000 0.278077 0.713215 U\n0.250000 0.778077 0.786785 U\n0.750000 0.721923 0.286785 U\n0.750000 0.221923 0.213215 U\n0.250000 0.282589 0.985757 P\n0.250000 0.782589 0.514243 P\n0.750000 0.717411 0.014243 P\n0.750000 0.217411 0.485757 P\n0.063665 0.211664 0.942745 Cl\n0.436335 0.711664 0.557255 Cl\n0.563665 0.788336 0.057255 Cl\n0.936335 0.288336 0.442745 Cl\n0.936335 0.788336 0.057255 Cl\n0.563665 0.288336 0.442745 Cl\n0.436335 0.211664 0.942745 Cl\n0.063665 0.711664 0.557255 Cl\n0.557166 0.279800 0.743361 Cl\n0.942834 0.779800 0.756639 Cl\n0.057166 0.720200 0.256639 Cl\n0.442834 0.220200 0.243361 Cl\n0.442834 0.720200 0.256639 Cl\n0.057166 0.220200 0.243361 Cl\n0.942834 0.279800 0.743361 Cl\n0.557166 0.779800 0.756639 Cl\n0.059520 0.284287 0.614174 Cl\n0.440480 0.784287 0.885826 Cl\n0.559520 0.715713 0.385826 Cl\n0.940480 0.215713 0.114174 Cl\n0.940480 0.715713 0.385826 Cl\n0.559520 0.215713 0.114174 Cl\n0.440480 0.284287 0.614174 Cl\n0.059520 0.784287 0.885826 Cl\n0.250000 0.012720 0.519371 Cl\n0.250000 0.512720 0.980629 Cl\n0.750000 0.987280 0.480629 Cl\n0.750000 0.487280 0.019371 Cl\n0.250000 0.010884 0.359807 Cl\n0.250000 0.510884 0.140193 Cl\n0.750000 0.989116 0.640193 Cl\n0.750000 0.489116 0.859807 Cl\n0.250000 0.085380 0.812138 Cl\n0.250000 0.585380 0.687862 Cl\n0.750000 0.914620 0.187862 Cl\n0.750000 0.414620 0.312138 Cl\n0.250000 0.428095 0.361533 Cl\n0.250000 0.928095 0.138467 Cl\n0.750000 0.571905 0.638467 Cl\n0.750000 0.071905 0.861533 Cl\n0.250000 0.471697 0.815250 Cl\n0.250000 0.971697 0.684750 Cl\n0.750000 0.528303 0.184750 Cl\n0.750000 0.028303 0.315250 Cl\n0.250000 0.725105 0.454534 O\n0.250000 0.225105 0.045466 O\n0.750000 0.274895 0.545466 O\n0.750000 0.774895 0.954534 O\n",
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{
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"structure_string": "Tl2 Pd4 Se6\n1.0\n3.762182 -6.516290 0.000000\n3.762182 6.516290 0.000000\n0.000000 0.000000 6.033710\nTl Pd Se\n2 4 6\ndirect\n0.666667 0.333333 0.643872 Tl\n0.333333 0.666667 0.356128 Tl\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.830209 0.169791 0.209409 Se\n0.830209 0.660418 0.209409 Se\n0.339582 0.169791 0.209409 Se\n0.660418 0.830209 0.790591 Se\n0.169791 0.830209 0.790591 Se\n0.169791 0.339582 0.790591 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pd",
"Se"
],
"chemical_system": "Pd-Se-Tl",
"density": 7.342953869559964,
"density_atomic": 0.0405626773128572,
"volume": 295.8384602536171,
"volume_molar": 14.846507082241228,
"formula_full": "Tl2 Pd4 Se6",
"formula_reduced": "TlPd2Se3",
"formula_anonymous": "AB2C3",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.11656461,
"band_gap": 0.0346999999999999,
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"updated_at": "2021-11-28T01:35:27.398000Z",
"spacegroup": 164
},
{
"id": "mp-1190062",
"created_at": "2022-09-04T14:41:45.267929Z",
"structure_string": "Er4 Co6 Si10\n1.0\n0.000000 0.000000 5.526338\n4.770440 5.545143 2.763169\n-4.770440 5.545143 2.763169\nEr Co Si\n4 6 10\ndirect\n0.366445 0.869065 0.398045 Er\n0.633555 0.130935 0.601955 Er\n0.866445 0.398045 0.869065 Er\n0.133555 0.601955 0.130935 Er\n0.750000 0.000000 0.000000 Co\n0.250000 0.000000 0.000000 Co\n0.136299 0.251608 0.475793 Co\n0.863701 0.748392 0.524207 Co\n0.636299 0.475793 0.251608 Co\n0.363701 0.524207 0.748392 Co\n0.750000 0.500000 0.500000 Si\n0.250000 0.500000 0.500000 Si\n0.519328 0.230672 0.230672 Si\n0.980672 0.769328 0.769328 Si\n0.480672 0.769328 0.769328 Si\n0.019328 0.230672 0.230672 Si\n0.102264 0.054386 0.741086 Si\n0.897736 0.945614 0.258914 Si\n0.602264 0.741086 0.054386 Si\n0.397736 0.258914 0.945614 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Er-Si",
"density": 7.40317866115865,
"density_atomic": 0.0684055545801817,
"volume": 292.37391791856555,
"volume_molar": 8.803584441291441,
"formula_full": "Er4 Co6 Si10",
"formula_reduced": "Er2Co3Si5",
"formula_anonymous": "A2B3C5",
"energy": -129.82740374,
"energy_per_atom": -6.491370186999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -130.53740374,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.3437588,
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"updated_at": "2021-11-28T01:35:32.273000Z",
"spacegroup": 72
},
{
"id": "mp-1087",
"created_at": "2022-09-04T14:41:45.626627Z",
"structure_string": "Sr1 S1\n1.0\n0.000000 3.031729 3.031729\n3.031729 0.000000 3.031729\n3.031729 3.031729 0.000000\nSr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"S"
],
"chemical_system": "S-Sr",
"density": 3.566052165542995,
"density_atomic": 0.03588631508680976,
"volume": 55.731551014974855,
"volume_molar": 16.781162249264973,
"formula_full": "Sr1 S1",
"formula_reduced": "SrS",
"formula_anonymous": "AB",
"energy": -10.61606558,
"energy_per_atom": -5.30803279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.11306558,
"band_gap": 2.497,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.823000Z",
"spacegroup": 225
}
]
}