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{
"id": "mp-1244975",
"created_at": "2022-09-04T14:39:18.108010Z",
"structure_string": "Ga50 N50\n1.0\n12.147539 -0.454414 -0.328545\n-0.424211 10.715000 0.181409\n-0.317145 0.184580 11.582167\nGa N\n50 50\ndirect\n0.766583 0.941144 0.433445 Ga\n0.497276 0.231554 0.398691 Ga\n0.994998 0.101278 0.707324 Ga\n0.510693 0.644403 0.374764 Ga\n0.494808 0.412741 0.250101 Ga\n0.810967 0.748858 0.699841 Ga\n0.711254 0.664263 0.934185 Ga\n0.884295 0.604792 0.310881 Ga\n0.748459 0.263982 0.345300 Ga\n0.132300 0.530018 0.923006 Ga\n0.828294 0.937528 0.893977 Ga\n0.239984 0.948768 0.116734 Ga\n0.681012 0.504192 0.438219 Ga\n0.736683 0.379390 0.159598 Ga\n0.137592 0.354146 0.490621 Ga\n0.238041 0.640187 0.705049 Ga\n0.905145 0.085459 0.215240 Ga\n0.691416 0.642209 0.214429 Ga\n0.908175 0.587536 0.049241 Ga\n0.971068 0.004112 0.035745 Ga\n0.027190 0.875664 0.379652 Ga\n0.295091 0.479213 0.063839 Ga\n0.981207 0.380424 0.289908 Ga\n0.421152 0.766384 0.136966 Ga\n0.003959 0.526721 0.731626 Ga\n0.372750 0.047867 0.357752 Ga\n0.367971 0.181619 0.107630 Ga\n0.074673 0.615342 0.514348 Ga\n0.085219 0.823121 0.651299 Ga\n0.814161 0.177269 0.769505 Ga\n0.213779 0.493892 0.261352 Ga\n0.646736 0.747159 0.547677 Ga\n0.335995 0.724018 0.902862 Ga\n0.055615 0.798972 0.902705 Ga\n0.542672 0.944608 0.504016 Ga\n0.192370 0.049954 0.882025 Ga\n0.598306 0.907746 0.807909 Ga\n0.546524 0.562869 0.016451 Ga\n0.378298 0.824182 0.628923 Ga\n0.875431 0.835443 0.154599 Ga\n0.680379 0.147062 0.987790 Ga\n0.633858 0.919235 0.221601 Ga\n0.157775 0.166810 0.277072 Ga\n0.817559 0.370115 0.883787 Ga\n0.451656 0.937771 0.968794 Ga\n0.117188 0.694067 0.177429 Ga\n0.971429 0.129205 0.444564 Ga\n0.266357 0.770544 0.387032 Ga\n0.916685 0.398375 0.557821 Ga\n0.717235 0.211277 0.588101 Ga\n0.213759 0.525691 0.507970 N\n0.890727 0.621936 0.792921 N\n0.710818 0.112742 0.438241 N\n0.020854 0.246324 0.564952 N\n0.129537 0.790813 0.480627 N\n0.058552 0.655281 0.018802 N\n0.139107 0.334266 0.319762 N\n0.762579 0.365543 0.500079 N\n0.462580 0.168636 0.691032 N\n0.642298 0.439979 0.723403 N\n0.973861 0.502202 0.421885 N\n0.568081 0.750902 0.231058 N\n0.479228 0.371512 0.908817 N\n0.787540 0.696528 0.085566 N\n0.403263 0.620952 0.031545 N\n0.515114 0.279792 0.898339 N\n0.506878 0.025092 0.255763 N\n0.926704 0.950941 0.499336 N\n0.387160 0.353595 0.126436 N\n0.890182 0.476223 0.182535 N\n0.228362 0.306999 0.815301 N\n0.260403 0.341574 0.730510 N\n0.423654 0.478020 0.573059 N\n0.985814 0.751086 0.259664 N\n0.220265 0.065618 0.593064 N\n0.262973 0.792583 0.209883 N\n0.728899 0.805133 0.829043 N\n0.380572 0.894419 0.457641 N\n0.240924 0.150319 0.534854 N\n0.073103 0.243825 0.051001 N\n0.955245 0.926924 0.620345 N\n0.113986 0.945715 0.004725 N\n0.418831 0.083812 0.730985 N\n0.897561 0.223940 0.320288 N\n0.275253 0.088281 0.223025 N\n0.045722 0.047982 0.321096 N\n0.606413 0.532687 0.729917 N\n0.037014 0.332520 0.014496 N\n0.835474 0.557047 0.886485 N\n0.712039 0.056232 0.859027 N\n0.791010 0.942137 0.260797 N\n0.248968 0.579199 0.404763 N\n0.599454 0.120616 0.488636 N\n0.331110 0.052363 0.992469 N\n0.612693 0.488193 0.156208 N\n0.539539 0.858066 0.653373 N\n0.584228 0.047886 0.088701 N\n0.515456 0.094808 0.162500 N\n0.447852 0.385886 0.545111 N\n0.743299 0.304227 0.015063 N\n",
"nsites": 100,
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"volume": 1503.8410397920852,
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"formula_full": "Ga50 N50",
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"spacegroup": 1
},
{
"id": "mp-1073904",
"created_at": "2022-09-04T14:39:17.923160Z",
"structure_string": "Mg12 Si10\n1.0\n5.344139 0.000000 0.000000\n-0.011220 6.286027 0.000000\n-2.638116 -1.346306 13.070759\nMg Si\n12 10\ndirect\n0.319492 0.205136 0.985121 Mg\n0.165786 0.209187 0.511131 Mg\n0.835269 0.633210 0.673442 Mg\n0.126879 0.923618 0.313461 Mg\n0.281400 0.521008 0.192455 Mg\n0.658865 0.913626 0.866430 Mg\n0.708166 0.134830 0.648663 Mg\n0.615134 0.463755 0.427413 Mg\n0.872089 0.201547 0.078682 Mg\n0.670546 0.426754 0.874899 Mg\n0.183847 0.681344 0.953201 Mg\n0.731662 0.722870 0.092900 Mg\n0.625047 0.031751 0.431470 Si\n0.949442 0.792188 0.502986 Si\n0.121810 0.968478 0.797425 Si\n0.652278 0.084870 0.255971 Si\n0.111440 0.531746 0.386474 Si\n0.367322 0.466194 0.679764 Si\n0.121534 0.353634 0.797582 Si\n0.780735 0.452931 0.240161 Si\n0.287905 0.936717 0.132498 Si\n0.313191 0.840935 0.654283 Si\n",
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"formula_full": "Mg12 Si10",
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{
"id": "mp-1224860",
"created_at": "2022-09-04T14:39:17.924972Z",
"structure_string": "Ga1 Ni6 Ge1\n1.0\n3.570160 0.000000 0.000000\n0.000000 3.570160 0.000000\n0.000000 0.000000 7.141667\nGa Ni Ge\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.250891 Ni\n0.500000 0.000000 0.749109 Ni\n0.000000 0.500000 0.250891 Ni\n0.000000 0.500000 0.749109 Ni\n0.000000 0.000000 0.500000 Ge\n",
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{
"id": "mp-1246375",
"created_at": "2022-09-04T14:39:17.937653Z",
"structure_string": "Ta4 C6 N12\n1.0\n10.673052 -0.570044 -0.346328\n1.601420 5.078163 -0.003868\n-28.814945 9.071093 5.567868\nTa C N\n4 6 12\ndirect\n0.004272 0.997561 0.334053 Ta\n0.996021 0.004880 0.831326 Ta\n0.995722 0.002437 0.665946 Ta\n0.003966 0.995122 0.168670 Ta\n0.993427 0.337894 0.581192 C\n0.005003 0.332328 0.918446 C\n0.997816 0.332022 0.249227 C\n0.994993 0.667676 0.081553 C\n0.002186 0.667977 0.750774 C\n0.006578 0.662105 0.418810 C\n0.945488 0.709395 0.105148 N\n0.076372 0.636085 0.815630 N\n0.983121 0.653255 0.451089 N\n0.943850 0.346108 0.604741 N\n0.983194 0.364121 0.951260 N\n0.074086 0.290171 0.314759 N\n0.054514 0.290615 0.894852 N\n0.923650 0.363901 0.184377 N\n0.016850 0.346757 0.548901 N\n0.056141 0.653905 0.395256 N\n0.016846 0.635858 0.048753 N\n0.925904 0.709828 0.685238 N\n",
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{
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"structure_string": "Ge12\n1.0\n6.026650 0.000000 0.000000\n0.000000 6.026650 0.000000\n0.000000 0.000000 7.105868\nGe\n12\ndirect\n0.087648 0.087648 0.000000 Ge\n0.412352 0.587648 0.750000 Ge\n0.587648 0.412352 0.250000 Ge\n0.912352 0.912352 0.500000 Ge\n0.171399 0.370395 0.253228 Ge\n0.129605 0.671399 0.003228 Ge\n0.870395 0.328601 0.503228 Ge\n0.671399 0.129605 0.996772 Ge\n0.328601 0.870395 0.496772 Ge\n0.828601 0.629605 0.753228 Ge\n0.370395 0.171399 0.746772 Ge\n0.629605 0.828601 0.246772 Ge\n",
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{
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"structure_string": "Fe10 H2 O16\n1.0\n2.981504 -5.164631 0.000000\n2.981504 5.164631 0.000000\n0.000000 0.000000 9.267797\nFe H O\n10 2 16\ndirect\n0.166690 0.833310 0.128960 Fe\n0.166985 0.333371 0.134574 Fe\n0.666629 0.833015 0.134574 Fe\n0.833310 0.166690 0.628960 Fe\n0.833015 0.666629 0.634574 Fe\n0.333371 0.166985 0.634574 Fe\n0.332690 0.667310 0.841173 Fe\n0.667310 0.332690 0.341173 Fe\n0.333221 0.666779 0.456045 Fe\n0.666779 0.333221 0.956045 Fe\n0.002552 0.997448 0.906632 H\n0.997448 0.002552 0.406632 H\n0.997859 0.002141 0.512996 O\n0.002141 0.997859 0.012996 O\n0.330946 0.669054 0.247297 O\n0.669054 0.330946 0.747297 O\n0.165688 0.834312 0.737694 O\n0.155809 0.327743 0.735211 O\n0.672257 0.844191 0.735211 O\n0.834312 0.165688 0.237694 O\n0.844191 0.672257 0.235211 O\n0.327743 0.155809 0.235211 O\n0.514686 0.485314 0.496378 O\n0.521557 0.031523 0.501477 O\n0.968477 0.478443 0.501477 O\n0.485314 0.514686 0.996378 O\n0.478443 0.968477 0.001477 O\n0.031523 0.521557 0.001477 O\n",
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{
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{
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{
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{
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"structure_string": "Mg4 Si1 Sn1\n1.0\n0.000000 4.059800 4.059800\n4.059800 0.000000 4.059800\n4.059800 4.059800 0.000000\nMg Si Sn\n4 1 1\ndirect\n0.124696 0.124696 0.625911 Mg\n0.124696 0.625911 0.124696 Mg\n0.625911 0.124696 0.124696 Mg\n0.124696 0.124696 0.124696 Mg\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Sn\n",
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"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "Mg-Si-Sn",
"density": 3.0277680227508057,
"density_atomic": 0.04483398446721637,
"volume": 133.827052654384,
"volume_molar": 13.432089143010534,
"formula_full": "Mg4 Si1 Sn1",
"formula_reduced": "Mg4SiSn",
"formula_anonymous": "ABC4",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.410768310000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.749000Z",
"spacegroup": 216
},
{
"id": "mp-1177805",
"created_at": "2022-09-04T14:39:18.019996Z",
"structure_string": "Li2 V4 Cu1 Ni1 O12\n1.0\n4.549214 5.126974 0.000000\n-4.549214 5.126974 0.000000\n0.000000 2.081303 5.416128\nLi V Cu Ni O\n2 4 1 1 12\ndirect\n0.755596 0.244404 0.500000 Li\n0.240525 0.759475 0.000000 Li\n0.799466 0.609214 0.015966 V\n0.607007 0.804440 0.519350 V\n0.390786 0.200534 0.984034 V\n0.195560 0.392993 0.480650 V\n0.904709 0.095291 0.000000 Cu\n0.083816 0.916184 0.500000 Ni\n0.985002 0.787227 0.889803 O\n0.905274 0.369348 0.073405 O\n0.797956 0.979846 0.412125 O\n0.636069 0.636038 0.813415 O\n0.630652 0.094726 0.926595 O\n0.648179 0.637546 0.308873 O\n0.363962 0.363931 0.186585 O\n0.362582 0.902521 0.577306 O\n0.362454 0.351821 0.691127 O\n0.212773 0.014998 0.110197 O\n0.097479 0.637418 0.422694 O\n0.020154 0.202044 0.587875 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Cu-Li-Ni-O-V",
"density": 3.4957995620073894,
"density_atomic": 0.07916142408922172,
"volume": 252.64830983154474,
"volume_molar": 7.607418422908272,
"formula_full": "Li2 V4 Cu1 Ni1 O12",
"formula_reduced": "Li2V4CuNiO12",
"formula_anonymous": "ABC2D4E12",
"energy": -151.46297373000002,
"energy_per_atom": -7.573148686500001,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.87797373,
"band_gap": 0.0258000000000002,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:40.896000Z",
"spacegroup": 5
},
{
"id": "mp-1237824",
"created_at": "2022-09-04T14:39:17.934108Z",
"structure_string": "Rb4 Mn2 H24 Se4 O28\n1.0\n13.062212 0.000000 0.000000\n0.000000 7.003774 0.000000\n0.000000 2.934921 9.056752\nRb Mn H Se O\n4 2 24 4 28\ndirect\n0.122889 0.681856 0.579240 Rb\n0.622889 0.318144 0.920760 Rb\n0.877111 0.318144 0.420760 Rb\n0.377111 0.681856 0.079240 Rb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.433638 0.543006 0.703750 H\n0.933638 0.456994 0.796250 H\n0.566362 0.456994 0.296250 H\n0.066362 0.543006 0.203750 H\n0.233994 0.143471 0.117725 H\n0.733994 0.856529 0.382275 H\n0.766006 0.856529 0.882275 H\n0.266006 0.143471 0.617725 H\n0.417354 0.073466 0.245595 H\n0.917354 0.926534 0.254405 H\n0.582646 0.926534 0.754405 H\n0.082646 0.073466 0.745595 H\n0.328394 0.002337 0.369748 H\n0.828394 0.997663 0.130252 H\n0.671606 0.997663 0.630252 H\n0.171606 0.002337 0.869748 H\n0.553092 0.652283 0.346273 H\n0.053092 0.347717 0.153727 H\n0.446908 0.347717 0.653727 H\n0.946908 0.652283 0.846273 H\n0.605249 0.676834 0.564696 H\n0.105249 0.323166 0.935304 H\n0.394751 0.323166 0.435304 H\n0.894751 0.676834 0.064696 H\n0.303532 0.227285 0.985553 Se\n0.803532 0.772715 0.514447 Se\n0.696468 0.772715 0.014447 Se\n0.196468 0.227285 0.485553 Se\n0.257248 0.454903 0.903348 O\n0.757248 0.545097 0.596652 O\n0.742752 0.545097 0.096652 O\n0.242752 0.454903 0.403348 O\n0.418652 0.220083 0.064555 O\n0.918652 0.779917 0.435445 O\n0.581348 0.779917 0.935445 O\n0.081348 0.220083 0.564555 O\n0.451431 0.398299 0.739834 O\n0.951431 0.601701 0.760166 O\n0.548569 0.601701 0.260166 O\n0.048569 0.398299 0.239834 O\n0.290260 0.063238 0.890060 O\n0.790260 0.936762 0.609940 O\n0.709740 0.936762 0.109940 O\n0.209740 0.063238 0.390060 O\n0.436806 0.236413 0.515173 O\n0.936806 0.763587 0.984827 O\n0.563194 0.763587 0.484827 O\n0.063194 0.236413 0.015173 O\n0.401442 0.974838 0.345183 O\n0.901442 0.025162 0.154817 O\n0.598558 0.025162 0.654817 O\n0.098558 0.974838 0.845183 O\n0.427172 0.806784 0.643679 O\n0.927172 0.193216 0.856321 O\n0.572828 0.193216 0.356321 O\n0.072828 0.806784 0.143679 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
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"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-O-Rb-Se",
"density": 2.4846530742129267,
"density_atomic": 0.07482907247219664,
"volume": 828.5549713720775,
"volume_molar": 8.047862362903905,
"formula_full": "Rb4 Mn2 H24 Se4 O28",
"formula_reduced": "Rb2MnH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -326.56989707,
"energy_per_atom": -5.267256404354839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.99789707,
"band_gap": 0.7669999999999999,
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"is_magnetic": true,
"total_magnetization": 10.1219209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.655000Z",
"spacegroup": 14
}
]
}