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{
"id": "mp-1186399",
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{
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{
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"structure_string": "Yb2 Pt4\n1.0\n0.000000 3.829995 3.829995\n3.829995 0.000000 3.829995\n3.829995 3.829995 0.000000\nYb Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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"updated_at": "2021-11-28T01:35:31.219000Z",
"spacegroup": 227
},
{
"id": "mp-1187210",
"created_at": "2022-09-04T14:41:17.017377Z",
"structure_string": "Ta2 Tc1 Os1\n1.0\n0.000000 3.189005 3.189005\n3.189005 0.000000 3.189005\n3.189005 3.189005 0.000000\nTa Tc Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Os\n",
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"formula_full": "Ta2 Tc1 Os1",
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{
"id": "mp-1190097",
"created_at": "2022-09-04T14:45:30.658773Z",
"structure_string": "Ce4 Ir14\n1.0\n13.293939 -2.663208 0.000000\n13.293939 2.663208 0.000000\n12.760411 0.000000 4.581853\nCe Ir\n4 14\ndirect\n0.949705 0.949705 0.949705 Ce\n0.050295 0.050295 0.050295 Ce\n0.852868 0.852868 0.852868 Ce\n0.147132 0.147132 0.147132 Ce\n0.500000 0.500000 0.500000 Ir\n0.722178 0.722178 0.722178 Ir\n0.277822 0.277822 0.277822 Ir\n0.610861 0.610861 0.610861 Ir\n0.389139 0.389139 0.389139 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.388438 0.891715 0.388438 Ir\n0.388438 0.388438 0.891715 Ir\n0.891715 0.388438 0.388438 Ir\n0.611562 0.108285 0.611562 Ir\n0.611562 0.611562 0.108285 Ir\n0.108285 0.611562 0.611562 Ir\n",
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"elements": [
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"formula_full": "Ce4 Ir14",
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"formula_anonymous": "A2B7",
"energy": -157.35468757,
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{
"id": "mp-977349",
"created_at": "2022-09-04T14:44:21.176370Z",
"structure_string": "Np2 Pa6\n1.0\n3.093105 -5.357416 0.000000\n3.093105 5.357416 0.000000\n0.000000 0.000000 5.602749\nNp Pa\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.832259 0.167741 0.750000 Pa\n0.335483 0.167741 0.750000 Pa\n0.832259 0.664517 0.750000 Pa\n0.167741 0.832259 0.250000 Pa\n0.167741 0.335483 0.250000 Pa\n0.664517 0.832259 0.250000 Pa\n",
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"density": 16.63531806913997,
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"volume": 185.68687006090732,
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"formula_full": "Np2 Pa6",
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"updated_at": "2021-11-28T01:36:35.546000Z",
"spacegroup": 194
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{
"id": "mp-1002207",
"created_at": "2022-09-04T14:40:03.702492Z",
"structure_string": "Re1 N1\n1.0\n2.714124 0.000000 0.000000\n0.000000 2.714124 0.000000\n0.000000 0.000000 2.714124\nRe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 N\n",
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"updated_at": "2021-11-28T01:34:47.987000Z",
"spacegroup": 221
},
{
"id": "mp-30789",
"created_at": "2022-09-04T14:44:24.332936Z",
"structure_string": "U2 Mo1\n1.0\n-1.715163 1.715163 4.854517\n1.715163 -1.715163 4.854517\n1.715163 1.715163 -4.854517\nU Mo\n2 1\ndirect\n0.320719 0.320719 0.000000 U\n0.679281 0.679281 0.000000 U\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "mp-1203605",
"created_at": "2022-09-04T14:39:28.331371Z",
"structure_string": "Hf42 Re50\n1.0\n7.996651 -12.899453 0.000000\n7.996651 12.899453 0.000000\n-12.811546 0.000000 8.136743\nHf Re\n42 50\ndirect\n0.054634 0.445366 0.750000 Hf\n0.750000 0.054634 0.445366 Hf\n0.445366 0.750000 0.054634 Hf\n0.250000 0.945366 0.554634 Hf\n0.554634 0.250000 0.945366 Hf\n0.945366 0.554634 0.250000 Hf\n0.953221 0.726956 0.186119 Hf\n0.186119 0.953221 0.726956 Hf\n0.726956 0.186119 0.953221 Hf\n0.686119 0.226956 0.453221 Hf\n0.453221 0.686119 0.226956 Hf\n0.226956 0.453221 0.686119 Hf\n0.046779 0.273044 0.813881 Hf\n0.813881 0.046779 0.273044 Hf\n0.273044 0.813881 0.046779 Hf\n0.313881 0.773044 0.546779 Hf\n0.546779 0.313881 0.773044 Hf\n0.773044 0.546779 0.313881 Hf\n0.818644 0.934014 0.049506 Hf\n0.049506 0.818644 0.934014 Hf\n0.934014 0.049506 0.818644 Hf\n0.549506 0.434014 0.318644 Hf\n0.318644 0.549506 0.434014 Hf\n0.434014 0.318644 0.549506 Hf\n0.181356 0.065986 0.950494 Hf\n0.950494 0.181356 0.065986 Hf\n0.065986 0.950494 0.181356 Hf\n0.450494 0.565986 0.681356 Hf\n0.681356 0.450494 0.565986 Hf\n0.565986 0.681356 0.450494 Hf\n0.439166 0.957417 0.862103 Hf\n0.862103 0.439166 0.957417 Hf\n0.957417 0.862103 0.439166 Hf\n0.362103 0.457417 0.939166 Hf\n0.939166 0.362103 0.457417 Hf\n0.457417 0.939166 0.362103 Hf\n0.560834 0.042583 0.137897 Hf\n0.137897 0.560834 0.042583 Hf\n0.042583 0.137897 0.560834 Hf\n0.637897 0.542583 0.060834 Hf\n0.060834 0.637897 0.542583 Hf\n0.542583 0.060834 0.637897 Hf\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.688629 0.811371 0.750000 Re\n0.750000 0.688629 0.811371 Re\n0.811371 0.750000 0.688629 Re\n0.250000 0.311371 0.188629 Re\n0.188629 0.250000 0.311371 Re\n0.311371 0.188629 0.250000 Re\n0.306262 0.193738 0.750000 Re\n0.750000 0.306262 0.193738 Re\n0.193738 0.750000 0.306262 Re\n0.250000 0.693738 0.806262 Re\n0.806262 0.250000 0.693738 Re\n0.693738 0.806262 0.250000 Re\n0.693631 0.631770 0.930068 Re\n0.930068 0.693631 0.631770 Re\n0.631770 0.930068 0.693631 Re\n0.430068 0.131770 0.193631 Re\n0.193631 0.430068 0.131770 Re\n0.131770 0.193631 0.430068 Re\n0.306369 0.368230 0.069932 Re\n0.069932 0.306369 0.368230 Re\n0.368230 0.069932 0.306369 Re\n0.569932 0.868230 0.806369 Re\n0.806369 0.569932 0.868230 Re\n0.868230 0.806369 0.569932 Re\n0.519436 0.811839 0.929466 Re\n0.929466 0.519436 0.811839 Re\n0.811839 0.929466 0.519436 Re\n0.429466 0.311839 0.019436 Re\n0.019436 0.429466 0.311839 Re\n0.311839 0.019436 0.429466 Re\n0.480564 0.188161 0.070534 Re\n0.070534 0.480564 0.188161 Re\n0.188161 0.070534 0.480564 Re\n0.570534 0.688161 0.980564 Re\n0.980564 0.570534 0.688161 Re\n0.688161 0.980564 0.570534 Re\n0.764563 0.119185 0.116389 Re\n0.116389 0.764563 0.119185 Re\n0.119185 0.116389 0.764563 Re\n0.616389 0.619185 0.264563 Re\n0.264563 0.616389 0.619185 Re\n0.619185 0.264563 0.616389 Re\n0.235437 0.880815 0.883611 Re\n0.883611 0.235437 0.880815 Re\n0.880815 0.883611 0.235437 Re\n0.383611 0.380815 0.735437 Re\n0.735437 0.383611 0.380815 Re\n0.380815 0.735437 0.383611 Re\n",
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{
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"created_at": "2022-09-04T14:44:08.514261Z",
"structure_string": "Hg3 Ir1\n1.0\n-2.076539 2.076539 4.597893\n2.076539 -2.076539 4.597893\n2.076539 2.076539 -4.597893\nHg Ir\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "In5 Pt11\n1.0\n4.105977 0.000000 0.000000\n0.000000 5.742247 0.000000\n0.000000 0.496972 11.527492\nIn Pt\n5 11\ndirect\n0.500000 0.746371 0.374483 In\n0.500000 0.724958 0.860774 In\n0.500000 0.275042 0.139226 In\n0.500000 0.253629 0.625517 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000867 0.247893 Pt\n0.000000 0.999133 0.752107 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.506304 0.252564 Pt\n0.000000 0.493696 0.747436 Pt\n0.500000 0.242369 0.379426 Pt\n0.500000 0.235968 0.882374 Pt\n0.500000 0.764032 0.117626 Pt\n0.500000 0.757631 0.620574 Pt\n0.000000 0.000000 0.500000 Pt\n",
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{
"id": "mp-1193149",
"created_at": "2022-09-04T14:46:14.432951Z",
"structure_string": "Cr3 W20 C6\n1.0\n0.000000 5.799824 5.799824\n5.799824 0.000000 5.799824\n5.799824 5.799824 0.000000\nCr W C\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.335243 W\n0.664757 0.000000 0.335243 W\n0.000000 0.664757 0.335243 W\n0.664757 0.335243 0.000000 W\n0.000000 0.335243 0.000000 W\n0.000000 0.335243 0.664757 W\n0.335243 0.664757 0.000000 W\n0.335243 0.000000 0.664757 W\n0.335243 0.000000 0.000000 W\n0.000000 0.000000 0.664757 W\n0.000000 0.664757 0.000000 W\n0.664757 0.000000 0.000000 W\n0.619224 0.619224 0.142329 W\n0.619224 0.142329 0.619224 W\n0.142329 0.619224 0.619224 W\n0.619224 0.619224 0.619224 W\n0.380776 0.380776 0.857671 W\n0.380776 0.857671 0.380776 W\n0.857671 0.380776 0.380776 W\n0.380776 0.380776 0.380776 W\n0.722074 0.722074 0.277926 C\n0.277926 0.722074 0.277926 C\n0.722074 0.277926 0.277926 C\n0.277926 0.277926 0.722074 C\n0.722074 0.277926 0.722074 C\n0.277926 0.722074 0.722074 C\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Cr",
"W",
"C"
],
"chemical_system": "C-Cr-W",
"density": 16.618020530643072,
"density_atomic": 0.07432305588643649,
"volume": 390.1884772379539,
"volume_molar": 8.102654940886257,
"formula_full": "Cr3 W20 C6",
"formula_reduced": "Cr3(W10C3)2",
"formula_anonymous": "A3B6C20",
"energy": -338.21098525,
"energy_per_atom": -11.66244776724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.21098525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0795555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.794000Z",
"spacegroup": 225
}
]
}