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{
"id": "mp-861979",
"created_at": "2022-09-04T14:39:09.214029Z",
"structure_string": "Ir4 S6\n1.0\n5.578034 -3.013903 0.000000\n5.578034 3.013903 0.000000\n3.949573 0.000000 4.959733\nIr S\n4 6\ndirect\n0.851702 0.851702 0.851702 Ir\n0.648298 0.648298 0.648298 Ir\n0.351702 0.351702 0.351702 Ir\n0.148298 0.148298 0.148298 Ir\n0.546499 0.953501 0.250000 S\n0.953501 0.250000 0.546499 S\n0.250000 0.546499 0.953501 S\n0.750000 0.453501 0.046499 S\n0.046499 0.750000 0.453501 S\n0.453501 0.046499 0.750000 S\n",
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{
"id": "mp-1186871",
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"structure_string": "Rb3 Rh1\n1.0\n-2.976661 2.976661 4.381658\n2.976661 -2.976661 4.381658\n2.976661 2.976661 -4.381658\nRb Rh\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rh\n",
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},
{
"id": "mp-34903",
"created_at": "2022-09-04T14:46:53.210607Z",
"structure_string": "Mg2 Ge2 P4\n1.0\n-2.894653 2.894653 5.380530\n2.894653 -2.894653 5.380530\n2.894653 2.894653 -5.380530\nMg Ge P\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.500000 0.500000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.375000 0.403471 0.528471 P\n0.875000 0.846529 0.471529 P\n0.596529 0.125000 0.971529 P\n0.153471 0.625000 0.028471 P\n",
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],
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"density": 2.926203255898226,
"density_atomic": 0.04436208189500271,
"volume": 180.33418762750136,
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"formula_full": "Mg2 Ge2 P4",
"formula_reduced": "MgGeP2",
"formula_anonymous": "ABC2",
"energy": -36.5494433,
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"updated_at": "2021-11-28T01:37:41.662000Z",
"spacegroup": 122
},
{
"id": "mp-29396",
"created_at": "2022-09-04T14:40:40.480935Z",
"structure_string": "Cu4 Pb2 O4\n1.0\n4.195550 4.123498 0.000000\n-4.195550 4.123498 0.000000\n0.000000 4.109594 4.490125\nCu Pb O\n4 2 4\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.872586 0.127414 0.750000 Pb\n0.127414 0.872586 0.250000 Pb\n0.284726 0.144375 0.708908 O\n0.855625 0.715274 0.791092 O\n0.715274 0.855625 0.291092 O\n0.144375 0.284726 0.208908 O\n",
"nsites": 10,
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"density": 7.830004063341299,
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"volume": 155.36139654993045,
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"formula_full": "Cu4 Pb2 O4",
"formula_reduced": "Cu2PbO2",
"formula_anonymous": "AB2C2",
"energy": -53.4244191,
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"spacegroup": 15
},
{
"id": "mp-779287",
"created_at": "2022-09-04T14:47:38.021607Z",
"structure_string": "La4 Hg2 O8\n1.0\n1.973369 7.096647 0.000000\n-1.973369 7.096647 0.000000\n0.000000 5.290334 9.036994\nLa Hg O\n4 2 8\ndirect\n0.619581 0.619581 0.542986 La\n0.159863 0.159863 0.202671 La\n0.840137 0.840137 0.797329 La\n0.380419 0.380419 0.457014 La\n0.883905 0.883905 0.163360 Hg\n0.116095 0.116095 0.836640 Hg\n0.226234 0.226234 0.392097 O\n0.797393 0.797393 0.058367 O\n0.037321 0.037321 0.721082 O\n0.581979 0.581979 0.345086 O\n0.418021 0.418021 0.654914 O\n0.962679 0.962679 0.278918 O\n0.202607 0.202607 0.941633 O\n0.773766 0.773766 0.607903 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.116756565628954,
"density_atomic": 0.055311131304626684,
"volume": 253.11360787207263,
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"formula_full": "La4 Hg2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "mp-1202344",
"created_at": "2022-09-04T14:47:36.875760Z",
"structure_string": "Mg2 H24 Cl4 O24\n1.0\n6.604685 0.000000 0.000000\n0.000000 6.571602 0.000000\n0.000000 3.055761 14.163335\nMg H Cl O\n2 24 4 24\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.478840 0.409174 0.917907 H\n0.978840 0.590826 0.582093 H\n0.521160 0.590826 0.082093 H\n0.021160 0.409174 0.417907 H\n0.713384 0.345163 0.917705 H\n0.213384 0.654837 0.582295 H\n0.286616 0.654837 0.082295 H\n0.786616 0.345163 0.417705 H\n0.124057 0.177976 0.972772 H\n0.624057 0.822024 0.527228 H\n0.875943 0.822024 0.027228 H\n0.375943 0.177976 0.472772 H\n0.654377 0.159533 0.144071 H\n0.154377 0.840467 0.355929 H\n0.345623 0.840467 0.855929 H\n0.845623 0.159533 0.644071 H\n0.587674 0.926915 0.192941 H\n0.087674 0.073085 0.307059 H\n0.412326 0.073085 0.807059 H\n0.912326 0.926915 0.692941 H\n0.176407 0.162416 0.079459 H\n0.676407 0.837584 0.420541 H\n0.823593 0.837584 0.920541 H\n0.323593 0.162416 0.579459 H\n0.561603 0.465130 0.687853 Cl\n0.061603 0.534870 0.812147 Cl\n0.438397 0.534870 0.312147 Cl\n0.938397 0.465130 0.187853 Cl\n0.421037 0.282550 0.691436 O\n0.921037 0.717450 0.808564 O\n0.578963 0.717450 0.308564 O\n0.078963 0.282550 0.191436 O\n0.466983 0.650407 0.622760 O\n0.966983 0.349593 0.877240 O\n0.533017 0.349593 0.377240 O\n0.033017 0.650407 0.122760 O\n0.755550 0.418747 0.640893 O\n0.255550 0.581253 0.859107 O\n0.244450 0.581253 0.359107 O\n0.744450 0.418747 0.140893 O\n0.580079 0.306727 0.947172 O\n0.080079 0.693273 0.552828 O\n0.419921 0.693273 0.052828 O\n0.919921 0.306727 0.447172 O\n0.588155 0.032044 0.133570 O\n0.088155 0.967956 0.366430 O\n0.411845 0.967956 0.866430 O\n0.911845 0.032044 0.633570 O\n0.208654 0.102407 0.024738 O\n0.708654 0.897593 0.475262 O\n0.791346 0.897593 0.975262 O\n0.291346 0.102407 0.524738 O\n",
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"elements": [
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"Cl",
"O"
],
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"density": 1.6169462555817546,
"density_atomic": 0.08784253690572648,
"volume": 614.7363441694923,
"volume_molar": 6.855608879400903,
"formula_full": "Mg2 H24 Cl4 O24",
"formula_reduced": "MgH12(ClO6)2",
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"energy": -275.88690809,
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"updated_at": "2021-11-28T01:38:12.985000Z",
"spacegroup": 14
},
{
"id": "mp-1203178",
"created_at": "2022-09-04T14:48:07.498553Z",
"structure_string": "Tb4 Ga21 Ni10\n1.0\n2.038656 10.426494 0.000000\n-2.038656 10.426494 0.000000\n0.000000 8.628579 12.819350\nTb Ga Ni\n4 21 10\ndirect\n0.880223 0.880223 0.333965 Tb\n0.119777 0.119777 0.666035 Tb\n0.228984 0.228984 0.176642 Tb\n0.771016 0.771016 0.823358 Tb\n0.459999 0.459999 0.368852 Ga\n0.540001 0.540001 0.631148 Ga\n0.798761 0.798761 0.003306 Ga\n0.201239 0.201239 0.996694 Ga\n0.702550 0.702550 0.496731 Ga\n0.297450 0.297450 0.503269 Ga\n0.884031 0.884031 0.551603 Ga\n0.115969 0.115969 0.448397 Ga\n0.614429 0.614429 0.298228 Ga\n0.385571 0.385571 0.701772 Ga\n0.752141 0.752141 0.294751 Ga\n0.247859 0.247859 0.705249 Ga\n0.602110 0.602110 0.002724 Ga\n0.397890 0.397890 0.997276 Ga\n0.994084 0.994084 0.090448 Ga\n0.005916 0.005916 0.909552 Ga\n0.935282 0.935282 0.795721 Ga\n0.064718 0.064718 0.204279 Ga\n0.500000 0.500000 0.500000 Ga\n0.372669 0.372669 0.195970 Ga\n0.627331 0.627331 0.804030 Ga\n0.498260 0.498260 0.185386 Ni\n0.501740 0.501740 0.814614 Ni\n0.866863 0.866863 0.104910 Ni\n0.133137 0.133137 0.895090 Ni\n0.751476 0.751476 0.613759 Ni\n0.248524 0.248524 0.386241 Ni\n0.652601 0.652601 0.113667 Ni\n0.347399 0.347399 0.886333 Ni\n0.975580 0.975580 0.607344 Ni\n0.024420 0.024420 0.392656 Ni\n",
"nsites": 35,
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{
"id": "mp-1196784",
"created_at": "2022-09-04T14:40:01.030954Z",
"structure_string": "Zn12 As8 O24\n1.0\n5.288149 0.000000 0.000000\n0.000000 8.390849 0.000000\n0.000000 2.059084 15.977560\nZn As O\n12 8 24\ndirect\n0.145778 0.869622 0.760249 Zn\n0.645778 0.130378 0.739751 Zn\n0.854222 0.130378 0.239751 Zn\n0.354222 0.869622 0.260249 Zn\n0.626365 0.389526 0.566879 Zn\n0.126365 0.610474 0.933121 Zn\n0.373635 0.610474 0.433121 Zn\n0.873635 0.389526 0.066879 Zn\n0.049751 0.509999 0.688884 Zn\n0.549751 0.490001 0.811116 Zn\n0.950249 0.490001 0.311116 Zn\n0.450249 0.509999 0.188884 Zn\n0.540926 0.741159 0.630845 As\n0.040926 0.258841 0.869155 As\n0.459074 0.258841 0.369155 As\n0.959074 0.741159 0.130845 As\n0.131887 0.166358 0.606152 As\n0.631887 0.833642 0.893848 As\n0.868113 0.833642 0.393848 As\n0.368113 0.166358 0.106152 As\n0.493233 0.613718 0.550361 O\n0.993233 0.386282 0.949639 O\n0.506767 0.386282 0.449639 O\n0.006767 0.613718 0.050361 O\n0.440834 0.221923 0.642938 O\n0.940834 0.778077 0.857062 O\n0.559166 0.778077 0.357062 O\n0.059166 0.221923 0.142938 O\n0.999581 0.072488 0.704283 O\n0.499581 0.927512 0.795717 O\n0.000419 0.927512 0.295717 O\n0.500419 0.072488 0.204283 O\n0.981574 0.361744 0.604143 O\n0.481574 0.638256 0.895857 O\n0.018426 0.638256 0.395857 O\n0.518426 0.361744 0.104143 O\n0.193945 0.413958 0.797710 O\n0.693945 0.586042 0.702290 O\n0.806055 0.586042 0.202290 O\n0.306055 0.413958 0.297710 O\n0.227640 0.720521 0.676849 O\n0.727640 0.279479 0.823151 O\n0.772360 0.279479 0.323151 O\n0.272360 0.720521 0.176849 O\n",
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"formula_full": "Zn12 As8 O24",
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{
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"structure_string": "Sm2 Si3 Pt3\n1.0\n2.791017 0.000000 0.000000\n0.000000 2.791017 0.000000\n0.000000 0.000000 21.061205\nSm Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.754415 Sm\n0.500000 0.500000 0.245585 Sm\n0.500000 0.500000 0.388009 Si\n0.500000 0.500000 0.611991 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.112735 Pt\n0.500000 0.500000 0.887265 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"formula_full": "Sm2 Si3 Pt3",
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{
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"structure_string": "Nb5 Sb4\n1.0\n-5.218712 5.218712 1.696765\n5.218712 -5.218712 1.696765\n5.218712 5.218712 -1.696765\nNb Sb\n5 4\ndirect\n0.953811 0.655647 0.609458 Nb\n0.344353 0.953811 0.298163 Nb\n0.000000 0.000000 0.000000 Nb\n0.046189 0.344353 0.390542 Nb\n0.655647 0.046189 0.701837 Nb\n0.635320 0.322201 0.957520 Sb\n0.677799 0.635320 0.313119 Sb\n0.364680 0.677799 0.042480 Sb\n0.322201 0.364680 0.686881 Sb\n",
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{
"id": "mp-1204549",
"created_at": "2022-09-04T14:42:26.523878Z",
"structure_string": "Er16 B4 Cl4 O28\n1.0\n8.008021 0.000000 0.000000\n0.000000 8.547416 0.000000\n0.000000 6.049816 10.588018\nEr B Cl O\n16 4 4 28\ndirect\n0.624995 0.797817 0.221031 Er\n0.875005 0.797817 0.721031 Er\n0.375005 0.202183 0.778969 Er\n0.124995 0.202183 0.278969 Er\n0.617827 0.424506 0.908903 Er\n0.882173 0.424506 0.408903 Er\n0.382173 0.575494 0.091097 Er\n0.117827 0.575494 0.591097 Er\n0.638550 0.569549 0.581013 Er\n0.861450 0.569549 0.081013 Er\n0.361450 0.430451 0.418987 Er\n0.138550 0.430451 0.918987 Er\n0.614430 0.181906 0.279460 Er\n0.885570 0.181906 0.779460 Er\n0.385570 0.818094 0.720540 Er\n0.114430 0.818094 0.220540 Er\n0.868786 0.868332 0.414310 B\n0.631214 0.868332 0.914310 B\n0.131214 0.131668 0.585690 B\n0.368786 0.131668 0.085690 B\n0.850105 0.118460 0.031971 Cl\n0.649895 0.118460 0.531971 Cl\n0.149895 0.881540 0.968029 Cl\n0.350105 0.881540 0.468029 Cl\n0.622375 0.541428 0.402288 O\n0.877625 0.541428 0.902288 O\n0.377625 0.458572 0.597712 O\n0.122375 0.458572 0.097712 O\n0.636856 0.308398 0.775098 O\n0.863144 0.308398 0.275098 O\n0.363144 0.691602 0.224902 O\n0.136856 0.691602 0.724902 O\n0.617673 0.680074 0.716619 O\n0.882327 0.680074 0.216619 O\n0.382327 0.319926 0.283381 O\n0.117673 0.319926 0.783381 O\n0.621455 0.425182 0.093283 O\n0.878545 0.425182 0.593283 O\n0.378545 0.574818 0.906717 O\n0.121455 0.574818 0.406717 O\n0.889915 0.773249 0.544012 O\n0.610085 0.773249 0.044012 O\n0.110085 0.226751 0.455988 O\n0.389915 0.226751 0.955988 O\n0.003439 0.936794 0.334314 O\n0.496561 0.936794 0.834314 O\n0.996561 0.063206 0.665686 O\n0.503439 0.063206 0.165686 O\n0.709247 0.884748 0.366803 O\n0.790753 0.884748 0.866803 O\n0.290753 0.115252 0.633197 O\n0.209247 0.115252 0.133197 O\n",
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"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "B-Cl-Er-O",
"density": 7.5821992438145145,
"density_atomic": 0.07175111063311922,
"volume": 724.7274577516796,
"volume_molar": 8.393097621572245,
"formula_full": "Er16 B4 Cl4 O28",
"formula_reduced": "Er4BClO7",
"formula_anonymous": "ABC4D7",
"energy": -440.79776488,
"energy_per_atom": -8.476880093846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.10576488,
"band_gap": 4.7594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.491000Z",
"spacegroup": 14
},
{
"id": "mp-1246952",
"created_at": "2022-09-04T14:48:05.415630Z",
"structure_string": "Ge2 Pb2 N4\n1.0\n3.831638 0.000000 0.000000\n0.000000 3.831638 0.000000\n0.000000 0.000000 7.718205\nGe Pb N\n2 2 4\ndirect\n0.750000 0.750000 0.595604 Ge\n0.250000 0.250000 0.404396 Ge\n0.750000 0.750000 0.148884 Pb\n0.250000 0.250000 0.851116 Pb\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.838198 N\n0.250000 0.250000 0.161802 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"N"
],
"chemical_system": "Ge-N-Pb",
"density": 9.022726532287878,
"density_atomic": 0.0706000053729492,
"volume": 113.314438968375,
"volume_molar": 8.529943770099793,
"formula_full": "Ge2 Pb2 N4",
"formula_reduced": "GePbN2",
"formula_anonymous": "ABC2",
"energy": -48.05267044,
"energy_per_atom": -6.006583805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.60867044,
"band_gap": 0.3539000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.918000Z",
"spacegroup": 129
}
]
}