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{
"id": "mp-1199682",
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{
"id": "mp-1217351",
"created_at": "2022-09-04T14:41:48.531938Z",
"structure_string": "Th1 Zn11\n1.0\n4.376241 0.000000 0.000000\n0.000000 5.121479 0.000000\n0.000000 0.000000 9.303174\nTh Zn\n1 11\ndirect\n0.000000 0.500000 0.000000 Th\n0.000000 0.500000 0.352840 Zn\n0.000000 0.000000 0.787358 Zn\n0.000000 0.000000 0.212642 Zn\n0.000000 0.500000 0.647160 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.739232 0.236438 Zn\n0.500000 0.260768 0.763562 Zn\n0.500000 0.260768 0.236438 Zn\n0.500000 0.739232 0.763562 Zn\n0.000000 0.000000 0.500000 Zn\n",
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"formula_full": "Th1 Zn11",
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"formula_anonymous": "AB11",
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"spacegroup": 47
},
{
"id": "mp-1225989",
"created_at": "2022-09-04T14:41:48.536699Z",
"structure_string": "Dy1 Mn4 Cr2 Ge6\n1.0\n-2.591804 -4.460804 -0.000001\n-5.152726 -0.017857 -0.000049\n-0.000076 0.000042 -8.210465\nDy Mn Cr Ge\n1 4 2 6\ndirect\n0.999985 0.000005 0.999863 Dy\n0.499987 0.499994 0.250906 Mn\n0.499988 0.000014 0.749144 Mn\n0.999978 0.500021 0.749104 Mn\n0.500014 0.499963 0.749846 Mn\n0.499990 0.000003 0.250078 Cr\n0.999968 0.500009 0.250129 Cr\n0.665611 0.666313 0.501620 Ge\n0.334327 0.333698 0.501633 Ge\n0.665982 0.666670 0.998807 Ge\n0.333970 0.333329 0.998825 Ge\n0.999998 0.999996 0.345775 Ge\n0.000002 0.999985 0.654270 Ge\n",
"nsites": 13,
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"density": 8.129749598178329,
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"formula_full": "Dy1 Mn4 Cr2 Ge6",
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"updated_at": "2021-11-28T01:35:24.141000Z",
"spacegroup": 35
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{
"id": "mp-20523",
"created_at": "2022-09-04T14:41:48.540357Z",
"structure_string": "Hf1 Ni1 Sn1\n1.0\n0.000000 3.153045 3.153045\n3.153045 0.000000 3.153045\n3.153045 3.153045 0.000000\nHf Ni Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 Sn\n",
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"volume": 62.69320937273913,
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"formula_full": "Hf1 Ni1 Sn1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:27.366000Z",
"spacegroup": 216
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{
"id": "mp-568373",
"created_at": "2022-09-04T14:41:48.544409Z",
"structure_string": "Cd2 Ru1 C6 N6\n1.0\n3.224735 -5.585404 0.000000\n3.224735 5.585404 0.000000\n0.000000 0.000000 6.635292\nCd Ru C N\n2 1 6 6\ndirect\n0.666667 0.333333 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.000000 0.000000 0.000000 Ru\n0.247407 0.000000 0.183982 C\n0.000000 0.752593 0.816018 C\n0.752593 0.752593 0.183982 C\n0.752593 0.000000 0.816018 C\n0.000000 0.247407 0.183982 C\n0.247407 0.247407 0.816018 C\n0.383850 0.383850 0.696454 N\n0.000000 0.383850 0.303546 N\n0.616150 0.616150 0.303546 N\n0.383850 0.000000 0.303546 N\n0.000000 0.616150 0.696454 N\n0.616150 0.000000 0.696454 N\n",
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"N"
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"density": 3.348530304311149,
"density_atomic": 0.06275561655228984,
"volume": 239.02243056606025,
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"formula_full": "Cd2 Ru1 C6 N6",
"formula_reduced": "Cd2Ru(CN)6",
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{
"id": "mp-1215582",
"created_at": "2022-09-04T14:41:48.551362Z",
"structure_string": "Zn1 Ni4\n1.0\n10.178978 -1.264489 0.000000\n10.178978 1.264489 0.000000\n10.021896 0.000000 2.184519\nZn Ni\n1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.598686 0.598686 0.598686 Ni\n0.199418 0.199418 0.199418 Ni\n0.800582 0.800582 0.800582 Ni\n0.401314 0.401314 0.401314 Ni\n",
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"elements": [
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"density": 8.863996152976506,
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"volume": 56.23478686260236,
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{
"id": "mp-29068",
"created_at": "2022-09-04T14:41:48.555688Z",
"structure_string": "Hf20 Fe4 Te12\n1.0\n3.670739 0.000000 0.000000\n0.000000 13.377948 0.000000\n0.000000 0.000000 18.077083\nHf Fe Te\n20 4 12\ndirect\n0.250000 0.640490 0.243212 Hf\n0.750000 0.359510 0.756788 Hf\n0.750000 0.140490 0.256788 Hf\n0.250000 0.859510 0.743212 Hf\n0.250000 0.570132 0.957216 Hf\n0.750000 0.429868 0.042784 Hf\n0.750000 0.070132 0.542784 Hf\n0.250000 0.929868 0.457216 Hf\n0.750000 0.849926 0.589110 Hf\n0.250000 0.150074 0.410890 Hf\n0.250000 0.349926 0.910890 Hf\n0.750000 0.650074 0.089110 Hf\n0.250000 0.225483 0.622671 Hf\n0.750000 0.774517 0.377329 Hf\n0.750000 0.725483 0.877329 Hf\n0.250000 0.274517 0.122671 Hf\n0.250000 0.559731 0.789730 Hf\n0.750000 0.440269 0.210270 Hf\n0.750000 0.059731 0.710270 Hf\n0.250000 0.940269 0.289730 Hf\n0.250000 0.522437 0.129889 Fe\n0.750000 0.477563 0.870111 Fe\n0.750000 0.022437 0.370111 Fe\n0.250000 0.977563 0.629889 Fe\n0.250000 0.443253 0.648240 Te\n0.750000 0.556747 0.351760 Te\n0.750000 0.943253 0.851760 Te\n0.250000 0.056747 0.148240 Te\n0.750000 0.693767 0.706379 Te\n0.250000 0.306233 0.293621 Te\n0.250000 0.193767 0.793621 Te\n0.750000 0.806233 0.206379 Te\n0.250000 0.786200 0.000624 Te\n0.750000 0.213800 0.999376 Te\n0.750000 0.286200 0.499376 Te\n0.250000 0.713800 0.500624 Te\n",
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{
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"structure_string": "Zr6 Al16 Ru7\n1.0\n0.000000 6.185620 6.185620\n6.185620 0.000000 6.185620\n6.185620 6.185620 0.000000\nZr Al Ru\n6 16 7\ndirect\n0.203710 0.796290 0.796290 Zr\n0.796290 0.203710 0.203710 Zr\n0.796290 0.203710 0.796290 Zr\n0.796290 0.796290 0.203710 Zr\n0.203710 0.796290 0.203710 Zr\n0.203710 0.203710 0.796290 Zr\n0.836546 0.836546 0.836546 Al\n0.836546 0.836546 0.490361 Al\n0.490361 0.836546 0.836546 Al\n0.836546 0.490361 0.836546 Al\n0.163454 0.163454 0.163454 Al\n0.163454 0.163454 0.509639 Al\n0.163454 0.509639 0.163454 Al\n0.509639 0.163454 0.163454 Al\n0.619483 0.619483 0.619483 Al\n0.619483 0.619483 0.141552 Al\n0.141552 0.619483 0.619483 Al\n0.619483 0.141552 0.619483 Al\n0.380517 0.380517 0.380517 Al\n0.380517 0.380517 0.858448 Al\n0.380517 0.858448 0.380517 Al\n0.858448 0.380517 0.380517 Al\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "mp-865808",
"created_at": "2022-09-04T14:41:48.863169Z",
"structure_string": "Li1 Nd2 Ir1\n1.0\n0.000000 3.599362 3.599362\n3.599362 0.000000 3.599362\n3.599363 3.599362 0.000000\nLi Nd Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-849311",
"created_at": "2022-09-04T14:41:48.585528Z",
"structure_string": "Mg4 Sb8 H8 F56\n1.0\n7.064481 0.000000 0.000000\n0.000000 12.549587 0.000000\n0.000000 0.000000 12.671599\nMg Sb H F\n4 8 8 56\ndirect\n0.280219 0.250000 0.091216 Mg\n0.780219 0.750000 0.408784 Mg\n0.219781 0.250000 0.591216 Mg\n0.719781 0.750000 0.908784 Mg\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.452746 0.750000 0.172396 Sb\n0.952746 0.250000 0.327604 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.047254 0.750000 0.672396 Sb\n0.547254 0.250000 0.827604 Sb\n0.594938 0.114818 0.114535 H\n0.594938 0.385182 0.114535 H\n0.094938 0.614818 0.385465 H\n0.094938 0.885182 0.385465 H\n0.905062 0.114818 0.614535 H\n0.905062 0.385182 0.614535 H\n0.405062 0.614818 0.885465 H\n0.405062 0.885182 0.885465 H\n0.747215 0.039310 0.042778 F\n0.747215 0.460690 0.042778 F\n0.090733 0.137204 0.052906 F\n0.090733 0.362796 0.052906 F\n0.640926 0.750000 0.057380 F\n0.260771 0.750000 0.067396 F\n0.467612 0.136784 0.133566 F\n0.467612 0.363216 0.133566 F\n0.038131 0.559820 0.134992 F\n0.038131 0.940180 0.134992 F\n0.469845 0.599401 0.173538 F\n0.469845 0.900599 0.173538 F\n0.789872 0.250000 0.207626 F\n0.178364 0.250000 0.235586 F\n0.678364 0.750000 0.264414 F\n0.289872 0.750000 0.292374 F\n0.969845 0.099401 0.326462 F\n0.969845 0.400599 0.326462 F\n0.538131 0.059820 0.365008 F\n0.538131 0.440180 0.365008 F\n0.967612 0.636784 0.366434 F\n0.967612 0.863216 0.366434 F\n0.760771 0.250000 0.432604 F\n0.140926 0.250000 0.442620 F\n0.590733 0.637204 0.447094 F\n0.590733 0.862796 0.447094 F\n0.247215 0.539310 0.457222 F\n0.247215 0.960690 0.457222 F\n0.752785 0.039310 0.542778 F\n0.752785 0.460690 0.542778 F\n0.409267 0.137204 0.552906 F\n0.409267 0.362796 0.552906 F\n0.859074 0.750000 0.557380 F\n0.239229 0.750000 0.567396 F\n0.032388 0.136784 0.633566 F\n0.032388 0.363216 0.633566 F\n0.461869 0.559820 0.634992 F\n0.461869 0.940180 0.634992 F\n0.030155 0.599401 0.673538 F\n0.030155 0.900599 0.673538 F\n0.710128 0.250000 0.707626 F\n0.321636 0.250000 0.735586 F\n0.821636 0.750000 0.764414 F\n0.210128 0.750000 0.792374 F\n0.530155 0.099401 0.826462 F\n0.530155 0.400599 0.826462 F\n0.961869 0.059820 0.865008 F\n0.961869 0.440180 0.865008 F\n0.532388 0.636784 0.866434 F\n0.532388 0.863216 0.866434 F\n0.739229 0.250000 0.932604 F\n0.359074 0.250000 0.942620 F\n0.909267 0.637204 0.947094 F\n0.909267 0.862796 0.947094 F\n0.252785 0.960690 0.957222 F\n0.252785 0.539310 0.957222 F\n",
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"elements": [
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"H",
"F"
],
"chemical_system": "F-H-Mg-Sb",
"density": 3.168003823640577,
"density_atomic": 0.06765072827409659,
"volume": 1123.4173221620786,
"volume_molar": 8.901812166160926,
"formula_full": "Mg4 Sb8 H8 F56",
"formula_reduced": "MgSb2H2F14",
"formula_anonymous": "AB2C2D14",
"energy": -375.14023094,
"energy_per_atom": -4.9360556702631575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -349.26823094,
"band_gap": 4.4907,
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"is_magnetic": false,
"total_magnetization": 0.0003866,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.152000Z",
"spacegroup": 62
},
{
"id": "mp-1221955",
"created_at": "2022-09-04T14:41:52.347008Z",
"structure_string": "Mg1 In1 Ga1 O4\n1.0\n-1.692871 -2.932140 0.000000\n3.385744 0.000000 0.000000\n1.692871 0.977380 8.513763\nMg In Ga O\n1 1 1 4\ndirect\n0.784985 0.215015 0.354955 Mg\n0.998370 0.001630 0.995110 In\n0.212260 0.787740 0.636781 Ga\n0.875310 0.124690 0.625930 O\n0.134810 0.865190 0.404429 O\n0.705814 0.294186 0.117443 O\n0.288451 0.711549 0.865353 O\n",
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-In-Mg-O",
"density": 5.360465337541159,
"density_atomic": 0.08282046479760087,
"volume": 84.52017284745756,
"volume_molar": 7.271319684955992,
"formula_full": "Mg1 In1 Ga1 O4",
"formula_reduced": "MgInGaO4",
"formula_anonymous": "ABCD4",
"energy": -43.98619454,
"energy_per_atom": -6.283742077142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -41.23819454,
"band_gap": 1.9697,
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"total_magnetization": 0.0001704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.043000Z",
"spacegroup": 160
},
{
"id": "mp-1214403",
"created_at": "2022-09-04T14:41:53.010987Z",
"structure_string": "Ba8 Pt2\n1.0\n0.000000 6.785754 6.785754\n6.785754 0.000000 6.785754\n6.785754 6.785754 0.000000\nBa Pt\n8 2\ndirect\n0.376418 0.376418 0.376418 Ba\n0.376418 0.376418 0.870747 Ba\n0.376418 0.870747 0.376418 Ba\n0.873582 0.873582 0.379253 Ba\n0.873582 0.873582 0.873582 Ba\n0.870747 0.376418 0.376418 Ba\n0.873582 0.379253 0.873582 Ba\n0.379253 0.873582 0.873582 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pt\n",
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"elements": [
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],
"chemical_system": "Ba-Pt",
"density": 3.9560016172458057,
"density_atomic": 0.016002051737575643,
"volume": 624.9198642770436,
"volume_molar": 37.63355386396452,
"formula_full": "Ba8 Pt2",
"formula_reduced": "Ba4Pt",
"formula_anonymous": "AB4",
"energy": -29.37437851,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:33.273000Z",
"spacegroup": 227
}
]
}