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{
"id": "mp-1225253",
"created_at": "2022-09-04T14:46:57.695761Z",
"structure_string": "Eu2 Zn1 P3 Pt7\n1.0\n-2.058181 2.058181 13.584432\n2.058181 -2.058181 13.584432\n2.058181 2.058181 -13.584432\nEu Zn P Pt\n2 1 3 7\ndirect\n0.664553 0.664553 0.000000 Eu\n0.335447 0.335447 0.000000 Eu\n0.500000 0.500000 0.000000 Zn\n0.880660 0.880660 0.000000 P\n0.119340 0.119340 0.000000 P\n0.250000 0.750000 0.500000 P\n0.428947 0.928947 0.500000 Pt\n0.928381 0.428381 0.500000 Pt\n0.571619 0.071619 0.500000 Pt\n0.071054 0.571053 0.500000 Pt\n0.793003 0.793003 0.000000 Pt\n0.206997 0.206997 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Sr22 In6 Ga8\n1.0\n0.000000 8.729009 8.729009\n8.729009 0.000000 8.729009\n8.729009 8.729009 0.000000\nSr In Ga\n22 6 8\ndirect\n0.000000 0.664642 0.000000 Sr\n0.000000 0.664642 0.335358 Sr\n0.664642 0.000000 0.000000 Sr\n0.102024 0.632659 0.632659 Sr\n0.897976 0.367341 0.367341 Sr\n0.632659 0.632659 0.102024 Sr\n0.000000 0.335358 0.664642 Sr\n0.632659 0.632659 0.632659 Sr\n0.632659 0.102024 0.632659 Sr\n0.000000 0.000000 0.000000 Sr\n0.664642 0.000000 0.335358 Sr\n0.000000 0.000000 0.335358 Sr\n0.335358 0.664642 0.000000 Sr\n0.335358 0.000000 0.000000 Sr\n0.367341 0.367341 0.897976 Sr\n0.000000 0.335358 0.000000 Sr\n0.335358 0.000000 0.664642 Sr\n0.000000 0.000000 0.664642 Sr\n0.664642 0.335358 0.000000 Sr\n0.367341 0.897976 0.367341 Sr\n0.500000 0.500000 0.500000 Sr\n0.367341 0.367341 0.367341 Sr\n0.717209 0.717209 0.282791 In\n0.282791 0.717209 0.282791 In\n0.282791 0.717209 0.717209 In\n0.282791 0.282791 0.717209 In\n0.717209 0.282791 0.717209 In\n0.717209 0.282791 0.282791 In\n0.806184 0.806184 0.581447 Ga\n0.193816 0.193816 0.193816 Ga\n0.193816 0.418553 0.193816 Ga\n0.806184 0.581447 0.806184 Ga\n0.581447 0.806184 0.806184 Ga\n0.418553 0.193816 0.193816 Ga\n0.806184 0.806184 0.806184 Ga\n0.193816 0.193816 0.418553 Ga\n",
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"volume": 1330.2241235360561,
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"formula_full": "Sr22 In6 Ga8",
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"energy": -90.70734773,
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"spacegroup": 225
},
{
"id": "mp-1246017",
"created_at": "2022-09-04T14:46:54.697716Z",
"structure_string": "Ba4 Ru4 N8\n1.0\n6.660087 -0.115128 0.000000\n10.621470 5.240007 0.000000\n0.000000 0.000000 8.043269\nBa Ru N\n4 4 8\ndirect\n0.000000 0.155847 0.561975 Ba\n0.000000 0.844153 0.438025 Ba\n0.000000 0.344153 0.061975 Ba\n0.000000 0.655847 0.938025 Ba\n0.000000 0.437867 0.628775 Ru\n0.000000 0.562133 0.371225 Ru\n0.000000 0.062133 0.128775 Ru\n0.000000 0.937867 0.871225 Ru\n0.000000 0.117617 0.902050 N\n0.000000 0.882383 0.097950 N\n0.000000 0.382383 0.402050 N\n0.000000 0.617617 0.597950 N\n0.500000 0.654089 0.750000 N\n0.500000 0.845911 0.250000 N\n0.500000 0.345911 0.250000 N\n0.500000 0.154089 0.750000 N\n",
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"formula_full": "Ba4 Ru4 N8",
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{
"id": "mp-1113344",
"created_at": "2022-09-04T14:46:57.766601Z",
"structure_string": "Rb2 Ta1 Cu1 Br6\n1.0\n0.000000 5.344518 5.344518\n5.344518 0.000000 5.344518\n5.344518 5.344518 0.000000\nRb Ta Cu Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Cu\n0.247642 0.752358 0.752358 Br\n0.752358 0.752358 0.247642 Br\n0.752358 0.247642 0.247642 Br\n0.752358 0.247642 0.752358 Br\n0.247642 0.752358 0.247642 Br\n0.247642 0.247642 0.752358 Br\n",
"nsites": 10,
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"density_atomic": 0.03275249372288241,
"volume": 305.3202630801067,
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"formula_full": "Rb2 Ta1 Cu1 Br6",
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"spacegroup": 225
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{
"id": "mp-1094552",
"created_at": "2022-09-04T14:46:57.777901Z",
"structure_string": "Mg3 Sb3\n1.0\n2.869265 -4.725637 0.000000\n2.869265 4.725637 0.000000\n0.000000 0.000000 5.723453\nMg Sb\n3 3\ndirect\n0.340957 0.340957 0.000000 Mg\n0.183172 0.828291 0.500000 Mg\n0.828291 0.183172 0.500000 Mg\n0.697233 0.015364 0.000000 Sb\n0.015364 0.697233 0.000000 Sb\n0.435053 0.435053 0.500000 Sb\n",
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"density": 4.688105536715391,
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"volume": 155.20979862552122,
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"formula_full": "Mg3 Sb3",
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{
"id": "mp-677311",
"created_at": "2022-09-04T14:46:55.377654Z",
"structure_string": "Re12 Pb12 O40\n1.0\n-3.728071 3.728071 15.861355\n3.728071 -3.728071 15.861355\n3.728071 3.728071 -15.861355\nRe Pb O\n12 12 40\ndirect\n0.042887 0.792012 0.250874 Re\n0.542012 0.292887 0.750874 Re\n0.208862 0.457988 0.750874 Re\n0.707113 0.457988 0.249126 Re\n0.542012 0.791138 0.249126 Re\n0.875000 0.125000 0.750000 Re\n0.375000 0.125000 0.250000 Re\n0.207988 0.458862 0.250874 Re\n0.541138 0.792012 0.749126 Re\n0.207988 0.957113 0.749126 Re\n0.875000 0.125000 0.250000 Re\n0.875000 0.625000 0.750000 Re\n0.710780 0.962901 0.252121 Pb\n0.710780 0.458659 0.747879 Pb\n0.375000 0.625000 0.250000 Pb\n0.375000 0.125000 0.750000 Pb\n0.039220 0.287099 0.247879 Pb\n0.037099 0.289220 0.747879 Pb\n0.375000 0.625000 0.750000 Pb\n0.875000 0.625000 0.250000 Pb\n0.039220 0.791341 0.752121 Pb\n0.712901 0.960780 0.752121 Pb\n0.541341 0.289220 0.252121 Pb\n0.208659 0.960780 0.247879 Pb\n0.022766 0.641727 0.998456 O\n0.424397 0.924397 0.500000 O\n0.022766 0.024310 0.381039 O\n0.308795 0.308795 0.617589 O\n0.691205 0.308795 0.000000 O\n0.436409 0.436409 0.000000 O\n0.075603 0.575603 0.500000 O\n0.563591 0.563591 0.000000 O\n0.308795 0.691205 0.000000 O\n0.691205 0.691205 0.382411 O\n0.975690 0.977234 0.618961 O\n0.774310 0.893271 0.501544 O\n0.358273 0.977234 0.001544 O\n0.104259 0.104259 0.000000 O\n0.518533 0.018533 0.500000 O\n0.645741 0.145741 0.500000 O\n0.231467 0.231467 0.000000 O\n0.975690 0.356729 0.998456 O\n0.774310 0.272766 0.881039 O\n0.358273 0.356729 0.381039 O\n0.643271 0.641727 0.618961 O\n0.058795 0.558795 0.117589 O\n0.441205 0.558795 0.500000 O\n0.768533 0.768533 0.000000 O\n0.674397 0.674397 0.000000 O\n0.186409 0.686409 0.500000 O\n0.313591 0.813591 0.500000 O\n0.895741 0.895741 0.000000 O\n0.643271 0.024310 0.001544 O\n0.058795 0.941205 0.500000 O\n0.441205 0.941205 0.882411 O\n0.727234 0.225690 0.118961 O\n0.106729 0.225690 0.498456 O\n0.854259 0.354259 0.500000 O\n0.325603 0.325603 0.000000 O\n0.981467 0.481467 0.500000 O\n0.727234 0.608273 0.501544 O\n0.106729 0.608273 0.881039 O\n0.391727 0.893271 0.118961 O\n0.391727 0.272766 0.498456 O\n",
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"volume": 881.7970188357662,
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"formula_full": "Re12 Pb12 O40",
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{
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"structure_string": "Pr1 Nd1 Zn2\n1.0\n0.000000 3.704277 3.704277\n3.704277 0.000000 3.704277\n3.704277 3.704277 0.000000\nPr Nd Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"created_at": "2022-09-04T14:46:57.873046Z",
"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
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{
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"structure_string": "Li1 Ge3\n1.0\n-2.040589 2.040589 4.350707\n2.040589 -2.040589 4.350707\n2.040589 2.040589 -4.350707\nLi Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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{
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"structure_string": "Cr2 Sb1 Te1\n1.0\n4.136538 0.000000 0.000000\n-2.068269 3.582347 0.000000\n0.000000 0.000000 6.395612\nCr Sb Te\n2 1 1\ndirect\n0.000000 0.000000 0.994243 Cr\n0.000000 0.000000 0.505757 Cr\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Te\n",
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{
"id": "mp-1186725",
"created_at": "2022-09-04T14:46:57.942034Z",
"structure_string": "Pr3 Pd1\n1.0\n-2.301063 2.301063 5.463680\n2.301063 -2.301063 5.463680\n2.301063 2.301063 -5.463680\nPr Pd\n3 1\ndirect\n0.750000 0.250000 0.499999 Pr\n0.250000 0.750000 0.499999 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Pd"
],
"chemical_system": "Pd-Pr",
"density": 7.593112710238543,
"density_atomic": 0.03456668453271752,
"volume": 115.71835870501211,
"volume_molar": 17.421806115943856,
"formula_full": "Pr3 Pd1",
"formula_reduced": "Pr3Pd",
"formula_anonymous": "AB3",
"energy": -20.01903501,
"energy_per_atom": -5.0047587525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.01903501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.022000Z",
"spacegroup": 139
},
{
"id": "mp-1213466",
"created_at": "2022-09-04T14:47:04.334474Z",
"structure_string": "Er42 In8 Rh20\n1.0\n-5.809961 5.809961 12.445509\n5.809961 -5.809961 12.445509\n5.809961 5.809961 -12.445509\nEr In Rh\n42 8 20\ndirect\n0.269328 0.394678 0.281322 Er\n0.730672 0.605322 0.718678 Er\n0.113356 0.988006 0.718678 Er\n0.394678 0.113356 0.125350 Er\n0.386644 0.105322 0.874650 Er\n0.886644 0.011994 0.281322 Er\n0.605322 0.886644 0.874650 Er\n0.613356 0.894678 0.125350 Er\n0.988006 0.269328 0.874650 Er\n0.230672 0.511994 0.125350 Er\n0.011994 0.730672 0.125350 Er\n0.769328 0.488006 0.874650 Er\n0.511994 0.386644 0.281322 Er\n0.488006 0.613356 0.718678 Er\n0.105322 0.230672 0.718678 Er\n0.894678 0.769328 0.281322 Er\n0.602235 0.102235 0.500000 Er\n0.397765 0.897765 0.500000 Er\n0.102235 0.602235 0.500000 Er\n0.897765 0.397765 0.500000 Er\n0.650521 0.150521 0.801043 Er\n0.349479 0.849479 0.198957 Er\n0.150521 0.349479 0.500000 Er\n0.849479 0.650521 0.500000 Er\n0.270910 0.145616 0.276698 Er\n0.729090 0.854384 0.723302 Er\n0.868918 0.994212 0.723302 Er\n0.145616 0.868918 0.874706 Er\n0.631082 0.354384 0.125294 Er\n0.131082 0.005788 0.276698 Er\n0.854384 0.131082 0.125294 Er\n0.368918 0.645616 0.874706 Er\n0.994212 0.270910 0.125294 Er\n0.229090 0.505788 0.874706 Er\n0.005788 0.729090 0.874706 Er\n0.770910 0.494212 0.125294 Er\n0.505788 0.631082 0.276698 Er\n0.494212 0.368918 0.723302 Er\n0.354384 0.229090 0.723302 Er\n0.645616 0.770910 0.276698 Er\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.341304 0.841304 0.812586 In\n0.658696 0.158696 0.187414 In\n0.028718 0.528718 0.187414 In\n0.841304 0.028718 0.500000 In\n0.471282 0.658696 0.500000 In\n0.971282 0.471282 0.812586 In\n0.158696 0.971282 0.500000 In\n0.528718 0.341304 0.500000 In\n0.792159 0.292159 0.869931 Rh\n0.207841 0.707841 0.130069 Rh\n0.422228 0.922228 0.130069 Rh\n0.292159 0.422228 0.500000 Rh\n0.077772 0.207841 0.500000 Rh\n0.577772 0.077772 0.869931 Rh\n0.707841 0.577772 0.500000 Rh\n0.922228 0.792159 0.500000 Rh\n0.097415 0.597415 0.694830 Rh\n0.902585 0.402585 0.305170 Rh\n0.597415 0.902585 0.500000 Rh\n0.402585 0.097415 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.131375 0.131375 0.000000 Rh\n0.868625 0.868625 0.000000 Rh\n0.368625 0.368625 0.000000 Rh\n0.631375 0.631375 0.000000 Rh\n0.250000 0.250000 0.000000 Rh\n0.750000 0.750000 0.000000 Rh\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Er",
"In",
"Rh"
],
"chemical_system": "Er-In-Rh",
"density": 9.883176183831607,
"density_atomic": 0.04165613298926322,
"volume": 1680.4248252722439,
"volume_molar": 14.456792620554081,
"formula_full": "Er42 In8 Rh20",
"formula_reduced": "Er21(In2Rh5)2",
"formula_anonymous": "A4B10C21",
"energy": -411.42255806,
"energy_per_atom": -5.877465115142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.42255806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.826000Z",
"spacegroup": 140
}
]
}