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{
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"results": [
{
"id": "mp-1041554",
"created_at": "2022-09-04T14:46:15.016933Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n-2.983187 3.010351 4.141162\n2.983187 -3.010351 4.141162\n2.983187 3.010351 -4.141162\nZn Cu O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.615300 0.865300 0.750000 Cu\n0.384700 0.134700 0.250000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.783030 0.267479 0.515551 O\n0.255698 0.735945 0.980247 O\n0.251929 0.267479 0.984449 O\n0.255698 0.275452 0.519753 O\n0.744302 0.724548 0.480247 O\n0.744302 0.264055 0.019753 O\n0.748071 0.732521 0.015551 O\n0.216970 0.732521 0.484449 O\n",
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"elements": [
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"Cu",
"O"
],
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"density": 5.72643409111768,
"density_atomic": 0.09411269501292999,
"volume": 148.75782696560293,
"volume_molar": 6.398861236704175,
"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -72.72893117999999,
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"updated_at": "2021-11-28T01:37:31.093000Z",
"spacegroup": 74
},
{
"id": "mp-1212826",
"created_at": "2022-09-04T14:46:15.019690Z",
"structure_string": "Er2 Al20 Ru4\n1.0\n4.560209 -5.124448 0.000000\n4.560209 5.124448 0.000000\n0.000000 0.000000 9.144587\nEr Al Ru\n2 20 4\ndirect\n0.872748 0.127252 0.750000 Er\n0.127252 0.872748 0.250000 Er\n0.623806 0.376194 0.549753 Al\n0.376194 0.623806 0.450247 Al\n0.376194 0.623806 0.049753 Al\n0.623806 0.376194 0.950247 Al\n0.226825 0.226825 0.500000 Al\n0.773175 0.773175 0.500000 Al\n0.773175 0.773175 0.000000 Al\n0.226825 0.226825 0.000000 Al\n0.844020 0.155980 0.099295 Al\n0.155980 0.844020 0.900705 Al\n0.155980 0.844020 0.599295 Al\n0.844020 0.155980 0.400705 Al\n0.860506 0.585325 0.750000 Al\n0.139494 0.414675 0.250000 Al\n0.414675 0.139494 0.750000 Al\n0.585325 0.860506 0.250000 Al\n0.221939 0.479648 0.750000 Al\n0.778061 0.520352 0.250000 Al\n0.520352 0.778061 0.750000 Al\n0.479648 0.221939 0.250000 Al\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n",
"nsites": 26,
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"elements": [
"Er",
"Al",
"Ru"
],
"chemical_system": "Al-Er-Ru",
"density": 4.967063407391694,
"density_atomic": 0.060834146366573805,
"volume": 427.3915482158565,
"volume_molar": 9.89927716534698,
"formula_full": "Er2 Al20 Ru4",
"formula_reduced": "Er(Al5Ru)2",
"formula_anonymous": "AB2C10",
"energy": -134.43923029,
"energy_per_atom": -5.170739626538462,
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"band_gap": 0.0,
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"total_magnetization": 0.000369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.073000Z",
"spacegroup": 63
},
{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 0.689938 H\n0.811915 0.079515 0.189938 H\n0.986200 0.570056 0.584503 H\n0.013800 0.429944 0.084503 H\n0.986200 0.929944 0.415497 H\n0.013800 0.070056 0.915497 H\n0.013800 0.429944 0.415497 H\n0.986200 0.570056 0.915497 H\n0.013800 0.070056 0.584503 H\n0.986200 0.929944 0.084503 H\n0.835330 0.636030 0.581975 H\n0.164670 0.363970 0.081975 H\n0.835330 0.863970 0.418025 H\n0.164670 0.136030 0.918025 H\n0.164670 0.363970 0.418025 H\n0.835330 0.636030 0.918025 H\n0.164670 0.136030 0.581975 H\n0.835330 0.863970 0.081975 H\n0.614587 0.505269 0.681569 H\n0.385413 0.494731 0.181569 H\n0.614587 0.994731 0.318431 H\n0.385413 0.005269 0.818431 H\n0.385413 0.494731 0.318431 H\n0.614587 0.505269 0.818431 H\n0.385413 0.005269 0.681569 H\n0.614587 0.994731 0.181569 H\n0.607920 0.588492 0.625694 H\n0.392080 0.411508 0.125694 H\n0.607920 0.911508 0.374306 H\n0.392080 0.088492 0.874306 H\n0.392080 0.411508 0.374306 H\n0.607920 0.588492 0.874306 H\n0.392080 0.088492 0.625694 H\n0.607920 0.911508 0.125694 H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 H\n0.720294 0.473157 0.154127 H\n0.279706 0.973157 0.345873 H\n0.720294 0.026843 0.845873 H\n0.720294 0.473157 0.345873 H\n0.279706 0.526843 0.845873 H\n0.720294 0.026843 0.654127 H\n0.279706 0.973157 0.154127 H\n0.345471 0.620749 0.692687 H\n0.654529 0.379251 0.192687 H\n0.345471 0.879251 0.307313 H\n0.654529 0.120749 0.807313 H\n0.654529 0.379251 0.307313 H\n0.345471 0.620749 0.807313 H\n0.654529 0.120749 0.692687 H\n0.345471 0.879251 0.192687 H\n0.806973 0.527955 0.635984 C\n0.193027 0.472045 0.135984 C\n0.806973 0.972045 0.364016 C\n0.193027 0.027955 0.864016 C\n0.193027 0.472045 0.364016 C\n0.806973 0.527955 0.864016 C\n0.193027 0.027955 0.635984 C\n0.806973 0.972045 0.135984 C\n0.009931 0.237897 0.750000 C\n0.990069 0.762103 0.250000 C\n0.009931 0.262103 0.250000 C\n0.990069 0.737897 0.750000 C\n0.287598 0.518247 0.750000 C\n0.712402 0.481753 0.250000 C\n0.287598 0.981753 0.250000 C\n0.712402 0.018247 0.750000 C\n0.211662 0.343426 0.930360 Se\n0.788338 0.656574 0.430360 Se\n0.211662 0.156574 0.069640 Se\n0.788338 0.843426 0.569640 Se\n0.788338 0.656574 0.069640 Se\n0.211662 0.343426 0.569640 Se\n0.788338 0.843426 0.930360 Se\n0.211662 0.156574 0.430360 Se\n0.668806 0.101593 0.987180 Se\n0.331194 0.898407 0.487180 Se\n0.668806 0.398407 0.012820 Se\n0.331194 0.601593 0.512820 Se\n0.331194 0.898407 0.012820 Se\n0.668806 0.101593 0.512820 Se\n0.331194 0.601593 0.987180 Se\n0.668806 0.398407 0.487180 Se\n0.541361 0.303709 0.750000 Se\n0.458639 0.696291 0.250000 Se\n0.541361 0.196291 0.250000 Se\n0.458639 0.803709 0.750000 Se\n0.874085 0.460734 0.662181 N\n0.125915 0.539266 0.162181 N\n0.874085 0.039266 0.337819 N\n0.125915 0.960734 0.837819 N\n0.125915 0.539266 0.337819 N\n0.874085 0.460734 0.837819 N\n0.125915 0.960734 0.662181 N\n0.874085 0.039266 0.162181 N\n0.875824 0.576418 0.591693 N\n0.124176 0.423582 0.091693 N\n0.875824 0.923582 0.408307 N\n0.124176 0.076418 0.908307 N\n0.124176 0.423582 0.408307 N\n0.875824 0.576418 0.908307 N\n0.124176 0.076418 0.591693 N\n0.875824 0.923582 0.091693 N\n0.669430 0.548685 0.653872 N\n0.330570 0.451315 0.153871 N\n0.669430 0.951315 0.346129 N\n0.330570 0.048685 0.846128 N\n0.330570 0.451315 0.346129 N\n0.669430 0.548685 0.846128 N\n0.330570 0.048685 0.653872 N\n0.669430 0.951315 0.153871 N\n0.157920 0.233337 0.750000 N\n0.842080 0.766663 0.250000 N\n0.157920 0.266663 0.250000 N\n0.842080 0.733337 0.750000 N\n0.937257 0.239442 0.805403 N\n0.062743 0.760558 0.305403 N\n0.937257 0.260558 0.194597 N\n0.062743 0.739442 0.694597 N\n0.062743 0.760558 0.194597 N\n0.937257 0.239442 0.694597 N\n0.062743 0.739442 0.805403 N\n0.937257 0.260558 0.305403 N\n0.230999 0.438907 0.750000 N\n0.769001 0.561093 0.250000 N\n0.230999 0.061093 0.250000 N\n0.769001 0.938907 0.750000 N\n0.318991 0.556511 0.694231 N\n0.681009 0.443489 0.194231 N\n0.318991 0.943489 0.305769 N\n0.681009 0.056511 0.805769 N\n0.681009 0.443489 0.305769 N\n0.318991 0.556511 0.805769 N\n0.681009 0.056511 0.694231 N\n0.318991 0.943489 0.194231 N\n0.527673 0.146851 0.942168 O\n0.472327 0.853149 0.442168 O\n0.527673 0.353149 0.057832 O\n0.472327 0.646851 0.557832 O\n0.472327 0.853149 0.057832 O\n0.527673 0.146851 0.557832 O\n0.472327 0.646851 0.942168 O\n0.527673 0.353149 0.442168 O\n0.618247 0.243292 0.812803 O\n0.381753 0.756708 0.312803 O\n0.618247 0.256708 0.187197 O\n0.381753 0.743292 0.687197 O\n0.381753 0.756708 0.187197 O\n0.618247 0.243292 0.687197 O\n0.381753 0.743292 0.812803 O\n0.618247 0.256708 0.312803 O\n0.324488 0.283068 0.879630 O\n0.675512 0.716932 0.379630 O\n0.324488 0.216932 0.120370 O\n0.675512 0.783068 0.620370 O\n0.675512 0.716932 0.120370 O\n0.324488 0.283068 0.620370 O\n0.675512 0.783068 0.879630 O\n0.324488 0.216932 0.379630 O\n0.653286 0.352660 0.938511 O\n0.346714 0.647340 0.438511 O\n0.653286 0.147340 0.061489 O\n0.346714 0.852660 0.561489 O\n0.346714 0.647340 0.061489 O\n0.653286 0.352660 0.561489 O\n0.346714 0.852660 0.938511 O\n0.653286 0.147340 0.438511 O\n0.825813 0.150300 0.957265 O\n0.174187 0.849700 0.457265 O\n0.825813 0.349700 0.042735 O\n0.174187 0.650300 0.542735 O\n0.174187 0.849700 0.042735 O\n0.825813 0.150300 0.542735 O\n0.174187 0.650300 0.957265 O\n0.825813 0.349700 0.457265 O\n0.057431 0.276676 0.927764 O\n0.942569 0.723324 0.427764 O\n0.057431 0.223324 0.072236 O\n0.942569 0.776676 0.572236 O\n0.942569 0.723324 0.072236 O\n0.057431 0.276676 0.572236 O\n0.942569 0.776676 0.927764 O\n0.057431 0.223324 0.427764 O\n0.162316 0.428130 0.883419 O\n0.837684 0.571870 0.383419 O\n0.162316 0.071870 0.116581 O\n0.837684 0.928130 0.616581 O\n0.837684 0.571870 0.116581 O\n0.162316 0.428130 0.616581 O\n0.837684 0.928130 0.883419 O\n0.162316 0.071870 0.383419 O\n0.642002 0.395810 0.750000 O\n0.357998 0.604190 0.250000 O\n0.642002 0.104190 0.250000 O\n0.357998 0.895810 0.750000 O\n",
"nsites": 252,
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"elements": [
"Zn",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
"energy_per_atom": -5.823485115396825,
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"band_gap": 4.199,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
},
{
"id": "mp-12779",
"created_at": "2022-09-04T14:46:34.375812Z",
"structure_string": "Cd2 Te2\n1.0\n2.342151 -4.056725 0.000000\n2.342151 4.056725 0.000000\n0.000000 0.000000 7.673695\nCd Te\n2 2\ndirect\n0.333333 0.666667 0.000092 Cd\n0.666667 0.333333 0.500092 Cd\n0.333333 0.666667 0.374908 Te\n0.666667 0.333333 0.874908 Te\n",
"nsites": 4,
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"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 5.466196640095241,
"density_atomic": 0.02743058076493863,
"volume": 145.82265079537586,
"volume_molar": 21.95411322715199,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -10.78579935,
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"energy_uncorrected": -9.94179935,
"band_gap": 0.6185999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.011000Z",
"spacegroup": 186
},
{
"id": "mp-11913",
"created_at": "2022-09-04T14:46:15.021015Z",
"structure_string": "Na2 Pr4 Ir2 O12\n1.0\n6.010831 0.000000 0.000000\n0.000000 5.581276 0.000000\n0.000000 5.465437 8.056693\nNa Pr Ir O\n2 4 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.426929 0.774326 0.246776 Pr\n0.073071 0.774326 0.746776 Pr\n0.926929 0.225674 0.253224 Pr\n0.573071 0.225674 0.753224 Pr\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.719002 0.730164 0.433600 O\n0.219002 0.269836 0.066400 O\n0.280998 0.269836 0.566400 O\n0.780998 0.730164 0.933600 O\n0.047356 0.614511 0.267531 O\n0.547356 0.385489 0.232469 O\n0.952644 0.385489 0.732469 O\n0.452644 0.614511 0.767531 O\n0.325204 0.846344 0.948265 O\n0.825204 0.153656 0.551735 O\n0.674796 0.153656 0.051735 O\n0.174796 0.846344 0.448265 O\n",
"nsites": 20,
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"elements": [
"Na",
"Pr",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O-Pr",
"density": 7.286558911326534,
"density_atomic": 0.07399547519739429,
"volume": 270.2867972216805,
"volume_molar": 8.138525692192683,
"formula_full": "Na2 Pr4 Ir2 O12",
"formula_reduced": "NaPr2IrO6",
"formula_anonymous": "ABC2D6",
"energy": -151.33827065,
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"updated_at": "2021-11-28T01:37:30.912000Z",
"spacegroup": 14
},
{
"id": "mp-1097678",
"created_at": "2022-09-04T14:46:15.030318Z",
"structure_string": "Ta2 Mo1 W1\n1.0\n-4.654708 5.480211 8.042663\n4.654708 -5.480211 8.042663\n4.654708 5.480211 -8.042663\nTa Mo W\n2 1 1\ndirect\n0.000000 0.250414 0.250414 Ta\n0.000000 0.749586 0.749586 Ta\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
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"elements": [
"Ta",
"Mo",
"W"
],
"chemical_system": "Mo-Ta-W",
"density": 1.2984198500591453,
"density_atomic": 0.004874279249904307,
"volume": 820.634148131445,
"volume_molar": 123.54935881275632,
"formula_full": "Ta2 Mo1 W1",
"formula_reduced": "Ta2MoW",
"formula_anonymous": "ABC2",
"energy": -27.26826366,
"energy_per_atom": -6.817065915,
"energy_above_hull": null,
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