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{
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"results": [
{
"id": "mp-1215310",
"created_at": "2022-09-04T14:43:13.309891Z",
"structure_string": "Zr2 Al2 Mo8\n1.0\n-2.692861 -4.664187 -0.000200\n-5.385721 0.000000 0.000000\n0.000000 -0.000375 -8.436928\nZr Al Mo\n2 2 8\ndirect\n0.666671 0.666665 0.061101 Zr\n0.333329 0.333335 0.938899 Zr\n0.333375 0.333313 0.567892 Al\n0.666625 0.666687 0.432108 Al\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.827836 0.344254 0.741014 Mo\n0.344290 0.827855 0.740964 Mo\n0.827836 0.827911 0.741014 Mo\n0.172164 0.655746 0.258986 Mo\n0.655710 0.172145 0.259036 Mo\n0.172164 0.172089 0.258986 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Mo"
],
"chemical_system": "Al-Mo-Zr",
"density": 7.86590773376067,
"density_atomic": 0.05662094301497049,
"volume": 211.9357142608384,
"volume_molar": 10.63588919458257,
"formula_full": "Zr2 Al2 Mo8",
"formula_reduced": "ZrAlMo4",
"formula_anonymous": "ABC4",
"energy": -110.74054229,
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"updated_at": "2021-11-28T01:36:07.260000Z",
"spacegroup": 164
},
{
"id": "mp-1046963",
"created_at": "2022-09-04T14:43:19.970792Z",
"structure_string": "Ba1 Zn1 Cu4 O8\n1.0\n2.654836 -4.598310 0.000000\n2.654836 4.598310 0.000000\n0.000000 0.000000 7.156594\nBa Zn Cu O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.737332 Cu\n0.666667 0.333333 0.737332 Cu\n0.333333 0.666667 0.262668 Cu\n0.666667 0.333333 0.262668 Cu\n0.311898 0.311898 0.679168 O\n0.688102 0.000000 0.679168 O\n0.000000 0.688102 0.679168 O\n0.688102 0.688102 0.320832 O\n0.000000 0.311898 0.320832 O\n0.311898 0.000000 0.320832 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Zn",
"density": 5.558654545571672,
"density_atomic": 0.08012272577238644,
"volume": 174.73194858311936,
"volume_molar": 7.516145640261624,
"formula_full": "Ba1 Zn1 Cu4 O8",
"formula_reduced": "BaZn(CuO2)4",
"formula_anonymous": "ABC4D8",
"energy": -75.49811215,
"energy_per_atom": -5.3927222964285715,
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"energy_uncorrected": -70.00211215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3867457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.694000Z",
"spacegroup": 162
},
{
"id": "mp-1210689",
"created_at": "2022-09-04T14:43:19.996938Z",
"structure_string": "Mg1 H6 Cl2\n1.0\n5.542126 6.183287 0.000000\n-5.542126 6.183287 0.000000\n0.000000 0.057059 3.774271\nMg H Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.249705 0.249705 0.609708 H\n0.750295 0.750295 0.390292 H\n0.737029 0.245460 0.405012 H\n0.262971 0.754540 0.594988 H\n0.754540 0.262971 0.594988 H\n0.245460 0.737029 0.405012 H\n0.318141 0.318141 0.865351 Cl\n0.681859 0.681859 0.134649 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"H",
"Cl"
],
"chemical_system": "Cl-H-Mg",
"density": 0.6500134028504779,
"density_atomic": 0.03479233957995514,
"volume": 258.6776315894881,
"volume_molar": 17.30881232105911,
"formula_full": "Mg1 H6 Cl2",
"formula_reduced": "Mg(H3Cl)2",
"formula_anonymous": "AB2C6",
"energy": -27.3580484,
"energy_per_atom": -3.039783155555556,
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"total_magnetization": 0.0007504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.784000Z",
"spacegroup": 12
},
{
"id": "mp-673401",
"created_at": "2022-09-04T14:43:13.249865Z",
"structure_string": "Mo4 H4 O14\n1.0\n3.780061 0.000000 0.000000\n0.000000 7.519518 0.000000\n0.000000 2.520943 9.300007\nMo H O\n4 4 14\ndirect\n0.250000 0.816579 0.972829 Mo\n0.750000 0.183421 0.027171 Mo\n0.750000 0.839949 0.441376 Mo\n0.250000 0.160051 0.558624 Mo\n0.750000 0.668749 0.742017 H\n0.250000 0.331251 0.257983 H\n0.750000 0.613978 0.291733 H\n0.250000 0.386022 0.708267 H\n0.750000 0.706136 0.637079 O\n0.250000 0.293864 0.362921 O\n0.250000 0.649492 0.879231 O\n0.750000 0.350508 0.120769 O\n0.750000 0.900321 0.963558 O\n0.250000 0.099679 0.036442 O\n0.250000 0.684435 0.149372 O\n0.750000 0.315565 0.850628 O\n0.250000 0.903432 0.466844 O\n0.750000 0.096568 0.533156 O\n0.250000 0.027181 0.741120 O\n0.750000 0.972819 0.258880 O\n0.750000 0.615331 0.393671 O\n0.250000 0.384669 0.606329 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.843037929920145,
"density_atomic": 0.08322438486981915,
"volume": 264.3456005642185,
"volume_molar": 7.236029163111179,
"formula_full": "Mo4 H4 O14",
"formula_reduced": "Mo2H2O7",
"formula_anonymous": "A2B2C7",
"energy": -161.60535132,
"energy_per_atom": -7.345697787272727,
"energy_above_hull": null,
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"energy_uncorrected": -139.17935132,
"band_gap": 1.5720999999999998,
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"total_magnetization": 0.0008615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.807000Z",
"spacegroup": 11
},
{
"id": "mp-1197910",
"created_at": "2022-09-04T14:43:20.685891Z",
"structure_string": "K8 Si32 H216 C72 O24\n1.0\n-7.866920 -13.625525 0.000465\n7.866547 -13.625310 0.000340\n-0.000301 -9.084269 22.241917\nK Si H C O\n8 32 216 72 24\ndirect\n0.937060 0.762863 0.707498 K\n0.762904 0.592639 0.707519 K\n0.592527 0.937030 0.707496 K\n0.062940 0.237137 0.292502 K\n0.237096 0.407361 0.292481 K\n0.407473 0.062970 0.292504 K\n0.708494 0.708525 0.874444 K\n0.291506 0.291475 0.125556 K\n0.574112 0.072012 0.824954 Si\n0.072002 0.528900 0.824961 Si\n0.528930 0.574107 0.824946 Si\n0.425888 0.927988 0.175046 Si\n0.927998 0.471100 0.175039 Si\n0.471070 0.425893 0.175054 Si\n0.792299 0.891166 0.890599 Si\n0.891145 0.425947 0.890593 Si\n0.425931 0.792297 0.890596 Si\n0.207701 0.108834 0.109401 Si\n0.108855 0.574053 0.109407 Si\n0.574069 0.207703 0.109404 Si\n0.826065 0.033351 0.739056 Si\n0.033371 0.401471 0.739064 Si\n0.401467 0.826088 0.739059 Si\n0.173935 0.966649 0.260944 Si\n0.966629 0.598529 0.260936 Si\n0.598533 0.173912 0.260941 Si\n0.970241 0.723329 0.547233 Si\n0.723327 0.759194 0.547222 Si\n0.759192 0.970250 0.547240 Si\n0.029759 0.276671 0.452767 Si\n0.276673 0.240806 0.452778 Si\n0.240808 0.029750 0.452760 Si\n0.734750 0.943971 0.800951 Si\n0.943984 0.520292 0.800942 Si\n0.520284 0.734767 0.800942 Si\n0.265250 0.056029 0.199049 Si\n0.056016 0.479708 0.199058 Si\n0.479716 0.265233 0.199058 Si\n0.801876 0.801890 0.594324 Si\n0.198124 0.198110 0.405676 Si\n0.474119 0.249882 0.840967 H\n0.249870 0.435007 0.840982 H\n0.435035 0.474104 0.840977 H\n0.525881 0.750118 0.159033 H\n0.750130 0.564993 0.159018 H\n0.564965 0.525896 0.159023 H\n0.598008 0.196759 0.852852 H\n0.196743 0.352363 0.852860 H\n0.352396 0.597992 0.852857 H\n0.401992 0.803241 0.147148 H\n0.803257 0.647637 0.147140 H\n0.647604 0.402008 0.147143 H\n0.575607 0.240572 0.778396 H\n0.240547 0.405407 0.778409 H\n0.405430 0.575596 0.778403 H\n0.424393 0.759428 0.221604 H\n0.759453 0.594593 0.221591 H\n0.594570 0.424404 0.221597 H\n0.506427 0.960968 0.907202 H\n0.960978 0.625396 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"id": "mp-1192512",
"created_at": "2022-09-04T14:43:19.878178Z",
"structure_string": "Ta2 Ni21 B6\n1.0\n0.000000 5.243119 5.243119\n5.243119 0.000000 5.243119\n5.243119 5.243119 0.000000\nTa Ni B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Ni\n0.615444 0.615444 0.153668 Ni\n0.615444 0.153668 0.615444 Ni\n0.153668 0.615444 0.615444 Ni\n0.615444 0.615444 0.615444 Ni\n0.384556 0.384556 0.846332 Ni\n0.384556 0.846332 0.384556 Ni\n0.846332 0.384556 0.384556 Ni\n0.384556 0.384556 0.384556 Ni\n0.000000 0.000000 0.340990 Ni\n0.659010 0.000000 0.340990 Ni\n0.000000 0.659010 0.340990 Ni\n0.659010 0.340990 0.000000 Ni\n0.000000 0.340990 0.000000 Ni\n0.000000 0.340990 0.659010 Ni\n0.340990 0.659010 0.000000 Ni\n0.340990 0.000000 0.659010 Ni\n0.340990 0.000000 0.000000 Ni\n0.000000 0.000000 0.659010 Ni\n0.000000 0.659010 0.000000 Ni\n0.659010 0.000000 0.000000 Ni\n0.731439 0.731439 0.268561 B\n0.268561 0.731439 0.268561 B\n0.731439 0.268561 0.268561 B\n0.268561 0.268561 0.731439 B\n0.731439 0.268561 0.731439 B\n0.268561 0.731439 0.731439 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"B"
],
"chemical_system": "B-Ni-Ta",
"density": 9.55830605521488,
"density_atomic": 0.10060020320786303,
"volume": 288.2697954404661,
"volume_molar": 5.98621132758239,
"formula_full": "Ta2 Ni21 B6",
"formula_reduced": "Ta2(Ni7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -194.74892299,
"energy_per_atom": -6.715480103103449,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.74892299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.346000Z",
"spacegroup": 225
}
]
}