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{
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"results": [
{
"id": "mp-771271",
"created_at": "2022-09-04T14:39:42.582849Z",
"structure_string": "Na6 Ni2 B2 As2 O14\n1.0\n6.957659 0.000000 0.000000\n0.000000 5.216132 0.000000\n0.000000 0.320222 8.991955\nNa Ni B As O\n6 2 2 2 14\ndirect\n0.750000 0.237561 0.919422 Na\n0.996688 0.748839 0.745740 Na\n0.503312 0.748839 0.745740 Na\n0.496688 0.251161 0.254260 Na\n0.003312 0.251161 0.254260 Na\n0.250000 0.762439 0.080578 Na\n0.250000 0.213568 0.667202 Ni\n0.750000 0.786432 0.332798 Ni\n0.250000 0.269971 0.932515 B\n0.750000 0.730029 0.067485 B\n0.750000 0.285129 0.578127 As\n0.250000 0.714871 0.421873 As\n0.750000 0.699833 0.919965 O\n0.250000 0.034537 0.865834 O\n0.250000 0.468779 0.826123 O\n0.941643 0.217030 0.692499 O\n0.558357 0.217030 0.692499 O\n0.750000 0.610178 0.530681 O\n0.250000 0.868859 0.586335 O\n0.750000 0.131141 0.413665 O\n0.250000 0.389822 0.469319 O\n0.441643 0.782970 0.307501 O\n0.058357 0.782970 0.307501 O\n0.750000 0.531221 0.173877 O\n0.750000 0.965463 0.134166 O\n0.250000 0.300167 0.080035 O\n",
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{
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"structure_string": "Li4 Be2 Si2 O8\n1.0\n4.980856 0.000000 0.000000\n0.000000 4.743816 0.000000\n0.000000 4.743139 6.137235\nLi Be Si O\n4 2 2 8\ndirect\n0.174703 0.500974 0.500500 Li\n0.825297 0.500974 0.000500 Li\n0.335499 0.249011 0.252620 Li\n0.664501 0.249011 0.752620 Li\n0.319941 0.739652 0.751671 Be\n0.680059 0.739652 0.251671 Be\n0.179928 0.988345 0.002852 Si\n0.820072 0.988345 0.502852 Si\n0.200399 0.673907 0.971817 O\n0.699876 0.362179 0.283133 O\n0.861667 0.047769 0.033680 O\n0.799601 0.673907 0.471817 O\n0.138333 0.047769 0.533680 O\n0.358978 0.863164 0.218727 O\n0.641022 0.863164 0.718727 O\n0.300124 0.362179 0.783133 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 145.01221118205677,
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"formula_full": "Li4 Be2 Si2 O8",
"formula_reduced": "Li2BeSiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "mp-1080709",
"created_at": "2022-09-04T14:39:42.593662Z",
"structure_string": "Nd4 Au4\n1.0\n4.793236 0.000000 0.000000\n0.000000 5.858461 0.000000\n0.000000 0.000000 7.575318\nNd Au\n4 4\ndirect\n0.250000 0.350605 0.688533 Nd\n0.250000 0.149395 0.188533 Nd\n0.750000 0.649395 0.311467 Nd\n0.750000 0.850605 0.811467 Nd\n0.250000 0.845682 0.541954 Au\n0.250000 0.654318 0.041954 Au\n0.750000 0.154318 0.458046 Au\n0.750000 0.345682 0.958046 Au\n",
"nsites": 8,
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"elements": [
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"formula_full": "Nd4 Au4",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:26.240000Z",
"spacegroup": 62
},
{
"id": "mp-1104680",
"created_at": "2022-09-04T14:39:42.595233Z",
"structure_string": "Cr4 Fe2 O8\n1.0\n-3.052219 3.046529 -4.218722\n3.012568 -3.046048 -4.189598\n-3.060214 -3.054033 -4.218351\nCr Fe O\n4 2 8\ndirect\n0.999994 0.999982 0.500010 Cr\n0.000004 0.500004 0.999998 Cr\n0.000005 0.500004 0.499998 Cr\n0.499997 0.500004 0.000002 Cr\n0.625323 0.875219 0.250052 Fe\n0.374678 0.124780 0.749955 Fe\n0.758555 0.730344 0.528686 O\n0.231671 0.259651 0.027430 O\n0.787118 0.260145 0.471504 O\n0.760061 0.288795 0.970826 O\n0.241444 0.269658 0.471313 O\n0.768327 0.740353 0.972564 O\n0.212881 0.739853 0.528493 O\n0.239942 0.711210 0.029171 O\n",
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"elements": [
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"density": 4.772878466855058,
"density_atomic": 0.08988799854801387,
"volume": 155.7493795183555,
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"formula_full": "Cr4 Fe2 O8",
"formula_reduced": "Cr2FeO4",
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"energy": -125.66134225,
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"updated_at": "2021-11-28T01:34:30.251000Z",
"spacegroup": 141
},
{
"id": "mp-1235109",
"created_at": "2022-09-04T14:39:42.597395Z",
"structure_string": "Ba2 Li1 Ni2 O4\n1.0\n5.049467 0.000000 0.000000\n0.000000 4.958152 -2.316616\n0.000000 0.107446 5.471603\nBa Li Ni O\n2 1 2 4\ndirect\n0.750000 0.352946 0.647054 Ba\n0.250000 0.636772 0.363228 Ba\n0.750000 0.724696 0.275304 Li\n0.509399 0.997543 0.002457 Ni\n0.990601 0.997543 0.002457 Ni\n0.750000 0.866692 0.651027 O\n0.250000 0.136587 0.311752 O\n0.750000 0.348973 0.133308 O\n0.250000 0.688248 0.863413 O\n",
"nsites": 9,
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"O"
],
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"density": 5.561145952702494,
"density_atomic": 0.06510225585217601,
"volume": 138.24405747837355,
"volume_molar": 9.250279704092181,
"formula_full": "Ba2 Li1 Ni2 O4",
"formula_reduced": "Ba2Li(NiO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -51.96883335,
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"spacegroup": 38
},
{
"id": "mp-1110934",
"created_at": "2022-09-04T14:39:42.942062Z",
"structure_string": "K2 Na1 Mo1 I6\n1.0\n0.000000 5.945045 5.945045\n5.945045 0.000000 5.945045\n5.945045 5.945045 0.000000\nK Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.763472 0.236528 0.236528 I\n0.236528 0.236528 0.763472 I\n0.236528 0.763472 0.763472 I\n0.236528 0.763472 0.236528 I\n0.763472 0.236528 0.763472 I\n0.763472 0.763472 0.236528 I\n",
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"elements": [
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],
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"density": 3.7876503357693547,
"density_atomic": 0.02379603316189478,
"volume": 420.238109938982,
"volume_molar": 25.307330507689045,
"formula_full": "K2 Na1 Mo1 I6",
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"formula_anonymous": "ABC2D6",
"energy": -34.24389743,
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"updated_at": "2021-11-28T01:34:25.763000Z",
"spacegroup": 225
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{
"id": "mp-639805",
"created_at": "2022-09-04T14:39:42.605064Z",
"structure_string": "Ta24 Ge8\n1.0\n10.340209 0.000000 0.000000\n0.000000 10.340209 0.000000\n0.000000 0.000000 5.248006\nTa Ge\n24 8\ndirect\n0.516222 0.648993 0.726830 Ta\n0.148993 0.983778 0.226830 Ta\n0.097520 0.414347 0.527442 Ta\n0.414347 0.902480 0.472558 Ta\n0.712471 0.810736 0.488603 Ta\n0.689264 0.212471 0.988603 Ta\n0.983778 0.851007 0.773170 Ta\n0.189264 0.712471 0.511397 Ta\n0.085653 0.597520 0.027442 Ta\n0.016222 0.148993 0.773170 Ta\n0.483778 0.351007 0.726830 Ta\n0.310736 0.787529 0.988603 Ta\n0.648993 0.483778 0.273170 Ta\n0.402480 0.085653 0.972558 Ta\n0.212471 0.310736 0.011397 Ta\n0.351007 0.516222 0.273170 Ta\n0.851007 0.016222 0.226830 Ta\n0.914347 0.402480 0.027442 Ta\n0.787529 0.689264 0.011397 Ta\n0.597520 0.914347 0.972558 Ta\n0.585653 0.097520 0.472558 Ta\n0.810736 0.287529 0.511397 Ta\n0.287529 0.189264 0.488603 Ta\n0.902480 0.585653 0.527442 Ta\n0.973871 0.795575 0.276276 Ge\n0.295575 0.526129 0.776276 Ge\n0.795575 0.026129 0.723724 Ge\n0.704425 0.473871 0.776276 Ge\n0.204425 0.973871 0.723724 Ge\n0.473871 0.295575 0.223724 Ge\n0.026129 0.204425 0.276276 Ge\n0.526129 0.704425 0.223724 Ge\n",
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"density": 14.571445664540045,
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"formula_full": "Ta24 Ge8",
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{
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"structure_string": "Zr12 Zn12 C4\n1.0\n0.000000 6.138091 6.138091\n6.138091 0.000000 6.138091\n6.138091 6.138091 0.000000\nZr Zn C\n12 12 4\ndirect\n0.438988 0.438988 0.061012 Zr\n0.061012 0.438988 0.061012 Zr\n0.438988 0.061012 0.061012 Zr\n0.061012 0.061012 0.438988 Zr\n0.438988 0.061012 0.438988 Zr\n0.061012 0.438988 0.438988 Zr\n0.811012 0.811012 0.188988 Zr\n0.188988 0.811012 0.188988 Zr\n0.811012 0.188988 0.188988 Zr\n0.188988 0.188988 0.811012 Zr\n0.811012 0.188988 0.811012 Zr\n0.188988 0.811012 0.811012 Zr\n0.830617 0.830617 0.508149 Zn\n0.830617 0.508149 0.830617 Zn\n0.508149 0.830617 0.830617 Zn\n0.830617 0.830617 0.830617 Zn\n0.419383 0.419383 0.741851 Zn\n0.419383 0.741851 0.419383 Zn\n0.741851 0.419383 0.419383 Zn\n0.419383 0.419383 0.419383 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
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"volume": 462.5194110229982,
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"formula_full": "Zr12 Zn12 C4",
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{
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"created_at": "2022-09-04T14:39:42.619965Z",
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{
"id": "mp-1208248",
"created_at": "2022-09-04T14:39:42.620921Z",
"structure_string": "Ti4 Cr8 Si10\n1.0\n-2.398640 3.721285 7.880567\n2.398640 -3.721285 7.880567\n2.398640 3.721285 -7.880567\nTi Cr Si\n4 8 10\ndirect\n0.741873 0.358283 0.383590 Ti\n0.258127 0.641717 0.616410 Ti\n0.974692 0.858283 0.116410 Ti\n0.025308 0.141717 0.883590 Ti\n0.307403 0.557403 0.250000 Cr\n0.692597 0.442597 0.750000 Cr\n0.692597 0.942597 0.250000 Cr\n0.307403 0.057403 0.750000 Cr\n0.314713 0.063186 0.251527 Cr\n0.685287 0.936814 0.748473 Cr\n0.811659 0.563186 0.248473 Cr\n0.188341 0.436814 0.751527 Cr\n0.418275 0.211765 0.206510 Si\n0.581725 0.788235 0.793490 Si\n0.005254 0.711765 0.293490 Si\n0.994746 0.288235 0.706510 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.516351 0.435365 0.080986 Si\n0.483649 0.564635 0.919014 Si\n0.354380 0.935365 0.419014 Si\n0.645620 0.064635 0.580986 Si\n",
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{
"id": "mp-1181795",
"created_at": "2022-09-04T14:39:42.621474Z",
"structure_string": "Hg4 C16 Br12 N4\n1.0\n18.991898 0.000000 0.000000\n0.000000 8.430482 0.000000\n0.000000 0.469947 8.653543\nHg C Br N\n4 16 12 4\ndirect\n0.463948 0.259231 0.937334 Hg\n0.963948 0.740769 0.062666 Hg\n0.479211 0.178985 0.444505 Hg\n0.979211 0.821015 0.555495 Hg\n0.697752 0.654008 0.530314 C\n0.197752 0.345992 0.469686 C\n0.755020 0.578431 0.528657 C\n0.255020 0.421569 0.471343 C\n0.578654 0.808875 0.529262 C\n0.078654 0.191125 0.470738 C\n0.640012 0.734408 0.531783 C\n0.140012 0.265592 0.468217 C\n0.297232 0.679826 0.939080 C\n0.797232 0.320174 0.060920 C\n0.424949 0.629836 0.900207 C\n0.924949 0.370164 0.099793 C\n0.245183 0.776287 0.960099 C\n0.745183 0.223713 0.039901 C\n0.193576 0.865087 0.983088 C\n0.693576 0.134913 0.016912 C\n0.548173 0.381375 0.110358 Br\n0.048173 0.618625 0.889642 Br\n0.633356 0.976968 0.999141 Br\n0.133356 0.023032 0.000859 Br\n0.380798 0.124558 0.770230 Br\n0.880798 0.875442 0.229770 Br\n0.574359 0.291659 0.599387 Br\n0.074359 0.708341 0.400613 Br\n0.325628 0.557291 0.471879 Br\n0.825628 0.442709 0.528121 Br\n0.381351 0.111757 0.271038 Br\n0.881351 0.888243 0.728962 Br\n0.523389 0.876101 0.526318 N\n0.023389 0.123899 0.473682 N\n0.363009 0.654943 0.920876 N\n0.863009 0.345057 0.079124 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Hg",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Hg-N",
"density": 2.408252731304571,
"density_atomic": 0.025982908869037338,
"volume": 1385.5261618878853,
"volume_molar": 23.177315482087202,
"formula_full": "Hg4 C16 Br12 N4",
"formula_reduced": "HgC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -187.19416158,
"energy_per_atom": -5.199837821666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.34216158,
"band_gap": 0.7057999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0017872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.280000Z",
"spacegroup": 4
},
{
"id": "mp-1225108",
"created_at": "2022-09-04T14:39:42.627621Z",
"structure_string": "Er10 Ga5 Co1\n1.0\n0.000000 5.368970 6.907705\n5.256954 0.000000 6.907705\n5.256954 5.368970 0.000000\nEr Ga Co\n10 5 1\ndirect\n0.815508 0.480126 0.519874 Er\n0.470102 0.818698 0.181302 Er\n0.310458 0.979273 0.696138 Er\n0.985869 0.303862 0.020727 Er\n0.181302 0.529898 0.470102 Er\n0.519874 0.184492 0.815508 Er\n0.696138 0.014131 0.310458 Er\n0.020727 0.689542 0.985869 Er\n0.487883 0.512117 0.005180 Er\n0.005180 0.994820 0.487883 Er\n0.751428 0.748572 0.751428 Ga\n0.251428 0.248572 0.251428 Ga\n0.877817 0.122183 0.877817 Ga\n0.626940 0.373060 0.376868 Ga\n0.376868 0.623132 0.626940 Ga\n0.122477 0.877523 0.122477 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Co"
],
"chemical_system": "Co-Er-Ga",
"density": 8.85834017396598,
"density_atomic": 0.04103279028229857,
"volume": 389.9320492202148,
"volume_molar": 14.676410545246135,
"formula_full": "Er10 Ga5 Co1",
"formula_reduced": "Er10Ga5Co",
"formula_anonymous": "AB5C10",
"energy": -74.93103594,
"energy_per_atom": -4.68318974625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.93103594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.376000Z",
"spacegroup": 42
}
]
}